diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
index 475c3418fd6..03c592a0f1b 100644
--- a/.github/workflows/github_actions.yml
+++ b/.github/workflows/github_actions.yml
@@ -18,7 +18,7 @@ jobs:
     strategy:
       matrix:
         blas: [build_openblas]
-        os: [ubuntu-18.04, macos-10.15]
+        os: [ubuntu-20.04, macos-10.15]
         experimental: [false]
         mpi_impl:
           - openmpi
@@ -32,7 +32,7 @@ jobs:
           - "qmandpw qmd"
           - "tce"
         fc:
-          - gfortran-9
+          - gfortran
         exclude:
           - os: macos-10.15 
             mpi_impl: mpich
@@ -44,59 +44,111 @@ jobs:
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: mpich
-            armci_network: mpi-ts
+            armci_network: MPI-TS
             nwchem_modules: "tinyqmpw python"
             fc: flang
             cc: clang
+          - os: ubuntu-18.04
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw python"
+            fc: amdflang
+            cc: amdclang
+          - os: ubuntu-18.04
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "tce"
+            fc: amdflang
+            cc: amdclang
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: intel
-            armci_network: mpi-pr
+            armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: ifort
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: mpich
-            armci_network: mpi-ts
+            armci_network: MPI-TS
             nwchem_modules: "tinyqmpw python"
             fc: nvfortran
             cc: gcc
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: intel
-            armci_network: sockets
+            armci_network: SOCKETS
             nwchem_modules: "tce"
             fc: ifort
           - os: ubuntu-20.04
             experimental: true 
             mpi_impl: mpich
-            armci_network: mpi-ts
+            armci_network: MPI-TS
             nwchem_modules: "tce"
             fc: flang
             cc: clang
           - os: ubuntu-20.04
             experimental: true 
             mpi_impl: intel
-            armci_network: mpi-pr
+            armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: ifort
           - os: ubuntu-20.04
             experimental: true 
             mpi_impl: intel
-            armci_network: sockets
+            armci_network: SOCKETS
             nwchem_modules: "tce"
             fc: ifort
-          - os: ubuntu-20.04
+          - os: ubuntu-18.04
+            experimental: true 
+            mpi_impl: intel
+            armci_network: MPI-PR
+            nwchem_modules: "tinyqmpw python"
+            fc: ifx
+          - os: ubuntu-18.04
+            experimental: true 
+            mpi_impl: intel
+            armci_network: SOCKETS
+            nwchem_modules: "tce"
+            fc: ifx
+          - os: ubuntu-18.04
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw"
+            fc: gfortran
+            cc: gcc
+            use_libxc: 1
+          - os: ubuntu-18.04
+            experimental: true
+            mpi_impl: intel
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw"
+            fc: ifort
+            cc: icc
+            use_libxc: 1
+          - os: macos-10.15
+            experimental: true 
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw"
+            fc: gfortran-10
+            cc: gcc
+            xcode_version: 12.4
+            use_libxc: 1
+          - os: ubuntu-18.04
             experimental: true 
             mpi_impl: mpich
-            armci_network: mpi-pt
+            armci_network: MPI-PT
             nwchem_modules: "nwdft solvation driver"
             fc: gfortran-10
+            cc: gcc-10
             use_simint: 1
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: mpich
-            armci_network: mpi-ts
+            armci_network: MPI-TS
             nwchem_modules: "nwdft solvation driver"
             fc: nvfortran
             cc: gcc
@@ -104,61 +156,89 @@ jobs:
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: intel
-            armci_network: mpi-ts
+            armci_network: MPI-TS
             nwchem_modules: "nwdft solvation driver"
             fc: ifort
             cc: icc
             use_simint: 1
-          - os: ubuntu-20.04
+          - os: ubuntu-18.04
             experimental: true 
             mpi_impl: mpich
-            armci_network: mpi-pr
+            armci_network: MPI-PR
             nwchem_modules: "tinyqmpw python"
             fc: gfortran-10
+            cc: gcc-10
+            use_libxc: 1
           - os: macos-10.15
             experimental: true 
             mpi_impl: openmpi
-            armci_network: mpi-pr
+            armci_network: MPI-PR
             nwchem_modules: "qmandpw qmd"
             fc: gfortran-10
+            cc: gcc-10
             xcode_version: 12.3
           - os: macos-11.0
             experimental: true
             mpi_impl: openmpi
-            armci_network: mpi-pr
+            armci_network: MPI-PR
             nwchem_modules: "tce"
             fc: gfortran-10
-            xcode_version: 12.3
+            cc: gcc-10
+            xcode_version: 12.5.1
+          - os: macos-11.0
+            experimental: true
+            mpi_impl: openmpi
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw"
+            fc: gfortran-11
+            xcode_version: 13.2.1
           - os: macos-10.15
             experimental: true
             mpi_impl: openmpi
-            armci_network: mpi-ts
+            armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
             fc: gfortran-9
             blas: "accelerate"
-            xcode_version: 12.1
-          - os: ubuntu-20.04
+            xcode_version: 12.1.1
+          - os: macos-10.15
             experimental: true
             mpi_impl: mpich
-            armci_network: mpi-ts
+            armci_network: SOCKETS
+            nwchem_modules: "tinyqmpw"
+            fc: ifort
+            xcode_version: 12.4
+          - os: ubuntu-18.04
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
             nwchem_modules: "qmandpw qmd"
             fc: gfortran-10
+            cc: gcc-10
             use_openmp: 2
             blas: "build_openblas"
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: intel
-            armci_network: mpi-ts
+            armci_network: MPI-TS
             nwchem_modules: "qmandpw qmd"
             fc: ifort
             use_openmp: 2
+          - os: ubuntu-latest
+            experimental: true
+            mpi_impl: mpich
+            armci_network: MPI-TS
+            nwchem_modules: "tinyqmpw"
+            fc: gfortran
+            blas: "internal"
       fail-fast: false
     env:
         MPI_IMPL: ${{ matrix.mpi_impl }}
         ARMCI_NETWORK: ${{ matrix.armci_network }}
         NWCHEM_MODULES: ${{ matrix.nwchem_modules }}
         USE_SIMINT: ${{ matrix.use_simint }}
+        USE_LIBXC: ${{ matrix.use_libxc }}
         FC: ${{ matrix.fc }}
+        CC: ${{ matrix.cc }}
         COMEX_MAX_NB_OUTSTANDING: 4
         SIMINT_MAXAM: 3
         SIMINT_VECTOR: avx2
@@ -182,7 +262,14 @@ jobs:
         with:
           path: |
             ~/cache
-          key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-simd${{ steps.get-simd.outputs.simd }}-nwchemcache-v005
+            ~/apps
+          key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-simd${{ steps.get-simd.outputs.simd }}-nwchemcache-v014
+      - name: fetch apps cache
+        if: steps.setup-cache.outputs.cache-hit == 'true'
+        run: |
+          if [[ -f ~/apps/oneapi/setvars.sh ]]; then \
+          echo "apps oneapi cache fetched" ; \
+          export GOT_APPSCACHE="Y" ; fi
       - name: build environment
         run: |
           pwd
@@ -191,11 +278,12 @@ jobs:
       - name: fetch cache
         if: steps.setup-cache.outputs.cache-hit == 'true'
         run: |
-          [ -d ~/cache/libext ] && mkdir -p ~/cache/libext/mpich/mpich  && \
-          rsync -av ~/cache/libext/* src/libext/.  
+          ls -Rla ~/cache
+          [ -d ~/cache/libext ] && rsync -av ~/cache/libext/* src/libext/.  
           [ -d ~/cache/simint/simint_install/lib ] && \
           mkdir -p src/NWints/simint/libsimint_source/simint_install && \
           rsync -av ~/cache/simint/simint_install/* src/NWints/simint/libsimint_source/simint_install/.   || true
+          [ -f ~/cache/tarballs/dftd3.tgz ] && rsync -av ~/cache/tarballs/dftd3.tgz  src/nwpw/nwpwlib/nwpwxc/dftd3.tgz  || true
           echo "cache fetched"
       - name: compile
         id: compile
@@ -210,13 +298,17 @@ jobs:
           cat src/tools/build/comex/config.log || true
       - name: store cache
         run: |
+          mkdir -p ~/apps || true
           mkdir -p ~/cache/libext/lib  ~/cache/libext/bin  ~/cache/libext/include ~/cache/libext/mpich || true
+          mkdir -p ~/cache/libext/mpich/mpich || true
           mkdir -p ~/cache/simint/simint_install || true
+          mkdir -p ~/cache/tarballs || true
+          ls -la src/libext ||true
           [ -d "src/libext/lib" ] && rsync -av src/libext/lib/*  ~/cache/libext/lib/. || true
           [ -d "src/libext/bin" ] && rsync -av src/libext/bin/*  ~/cache/libext/bin/. || true
           [ -d "src/libext/include" ] && rsync -av src/libext/include/*  ~/cache/libext/include/.  || true
           [ -d "src/NWints/simint/libsimint_source/simint_install/lib" ] && rsync -av src/NWints/simint/libsimint_source/simint_install/* ~/cache/simint/simint_install/.  || true
-          mkdir -p ~/cache/libext/mpich/mpich || true
+          [ -f "src/nwpw/nwpwlib/nwpwxc/dftd3.tgz" ] && rsync -av  src/nwpw/nwpwlib/nwpwxc/dftd3.tgz ~/cache/tarballs/dftd3.tgz || true
           echo "cache stored"
           ls -Rla ~/cache
       - name: qa_test
@@ -247,6 +339,8 @@ jobs:
           egrep d=  QA/testoutputs/dft_smear.out || true; fi
           if [[ -f QA/testoutputs/dft_smear.out ]]; then \
           tail -2000  QA/testoutputs/dft_smear.out || true; fi
+          if [[ -f QA/testoutputs/pspw_md.out ]]; then \
+          grep 'PSPW energy'  QA/testoutputs/pspw_md.out || true; fi
   
 
 
diff --git a/.github/workflows/github_actions_archs.yml b/.github/workflows/github_actions_archs.yml
index 1ce6a430c8c..eeb580f6668 100644
--- a/.github/workflows/github_actions_archs.yml
+++ b/.github/workflows/github_actions_archs.yml
@@ -54,7 +54,7 @@ jobs:
         with:
           path: |
             ~/cache
-          key: ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.distro}}-${{ matrix.arch}}-nwchem-v006
+          key: ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.distro}}-${{ matrix.arch}}-nwchem-v009
       - uses: actions/checkout@v2
         name: Checkout
         with:
@@ -110,7 +110,7 @@ jobs:
             export DEBIAN_FRONTEND=noninteractive
             apt-get install -y tzdata apt-utils
             dpkg-reconfigure --frontend noninteractive tzdata
-            DEBIAN_FRONTEND=noninteractive apt-get install -q -y sudo git  gfortran curl wget unzip perl rsync python3-dev python-dev cmake 
+            DEBIAN_FRONTEND=noninteractive apt-get install -q -y sudo git  gfortran curl wget unzip perl rsync python3-dev python-dev cmake libnuma1
             ;;
             fedora*)
             dnf -y update
diff --git a/.github/workflows/lint_python.yml b/.github/workflows/lint_python.yml
new file mode 100644
index 00000000000..c5486de17ec
--- /dev/null
+++ b/.github/workflows/lint_python.yml
@@ -0,0 +1,27 @@
+name: lint_python
+on: [pull_request, push]
+jobs:
+  lint_python:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v2
+      - uses: actions/setup-python@v2
+      - run: pip install --upgrade pip wheel
+      - run: pip install bandit black codespell flake8 flake8-2020 flake8-bugbear
+                         flake8-comprehensions isort mypy pytest pyupgrade safety
+      - run: bandit --recursive --skip B101,B110,B306,B307,B311,B605,B607 .
+      - run: black --check . || true
+      - run: codespell --count
+                       --ignore-words-list=aline,asociated,auxilliary,ba,ficticious,hist,iinclude,iself,ist,ket,mapp,nd,numer,ser,te
+                       --skip="*/graveyard,*.dtx,*.F,*.f,*.f90,*.fh,*.frg,*.orig,*.out,*.par,*.pdb,*.pl,*.tex,*.txt" || true
+      - run: flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
+      - run: flake8 . --count --exit-zero --max-complexity=10 --max-line-length=88
+                      --show-source --statistics
+      - run: isort --check-only --profile black . || true
+      - run: pip install -r requirements.txt || pip install --editable . || true
+      - run: mkdir --parents --verbose .mypy_cache
+      - run: mypy --ignore-missing-imports --install-types --non-interactive . || true
+      - run: pytest . || true
+      - run: pytest --doctest-modules . || true
+      - run: shopt -s globstar && pyupgrade --py36-plus **/*.py || true
+      - run: safety check
diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 50263897fc4..5251a035638 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -5,6 +5,7 @@ stages:
 variables:
   USE_MPI: Y
   USE_NOIO: 1
+  USE_LIBXC: 1
   NWCHEM_MODULES: "all python"
   OMP_NUM_THREADS: 1
   NWCHEM_LONG_PATHS: Y
@@ -23,7 +24,7 @@ variables:
     - export NWCHEM_TARGET=LINUX
     - export PATH=/home/edo/apps/mpich314_i686/bin:/usr/bin:/bin:.
     - export LD_LIBRARY_PATH=/home/edo/apps/mpich314_i686/lib:/home/edo/apps/OpenBLAS.i386/lib
-
+  
 .compile_template: &compile_step
   script:
     - if [ "$(lsb_release -i|cut -c 17-)" == "CentOS" ]; then export USE_CENTOS="1" ; else export USE_CENTOS="0" ; fi
@@ -43,6 +44,10 @@ variables:
     - make nwchem_config
     - make -j3
     - ../contrib/getmem.nwchem 
+  only:
+    - master
+    - /^release-.*$/
+    - /^hotfix/.*$/
 #  except:
 #    changes:
 #      - ".travis.yml"
@@ -53,21 +58,27 @@ variables:
     GIT_CLEAN_FLAGS: -ffdx -e bin -e build -e install
   script:
     - if [ "$FC" == "ifort" ]; then source /opt/intel/compilers_and_libraries_2019/linux/bin/compilervars.sh  intel64 ; fi
+    - if [ "$FC" == "ifx" ]; then source /opt/intel/oneapi/setvars.sh ; fi
     - export NWCHEM_TOP=$CI_PROJECT_DIR
     - if [ "$(lsb_release -i|cut -c 17-)" == "CentOS" ]; then export USE_CENTOS="1" ; else export USE_CENTOS="0" ; fi
     - if [ "$USE_CENTOS" == "1" ]; then export NWCHEM_TOP=$HOME/$CI_PROJECT_DIR ; fi
     - if [ "$USE_CENTOS" == "1" ]; then mkdir -p $NWCHEM_TOP/bin/LINUX64 ; scp -p edo@10.0.2.2:gitlab/nwchem_centos8 $NWCHEM_TOP/bin/LINUX64/nwchem ; fi
     - if [ "$FC" == "ifort" ]; then  export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/../binaries/nwchem_intel; fi
+    - if [ "$FC" == "ifx" ]; then  export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/../binaries/nwchem_ifx; fi
     - if [ "$FC" == "flang" ]; then  export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/../binaries/nwchem_flang; fi
     - env|egrep -i mkl || true
     - env|egrep  LD_LIBR || true
     - cd $NWCHEM_TOP/QA
     - NNPROCS=1
     - if [ "$(uname -s)" == "Darwin" ]; then NNPROCS=2; fi
-    - if [ "$(uname -s)" == "Linux" ]; then NNPROCS=4; fi
+    - if [ "$(uname -s)" == "Linux" ]; then NNPROCS=3; fi
     - if [ "$USE_CENTOS" == "1" ]; then NNPROCS=3; fi
     - env | grep CI_ || mtrue
-    - if [[ "$NWCHEM_TARGET" != "LINUX"  && ( "$CI_RUNNER_TAGS" == "ubuntu_xenial" ||  "$CI_RUNNER_TAGS" == "ubuntu_bionic" ) ]]; then ./doqmtests.mpi $NNPROCS  ; else ./doqmtests.mpi $NNPROCS fast ; fi
+    - if [[ "$NWCHEM_TARGET" != "LINUX"  && "$FC" != "ifx" && ( "$CI_RUNNER_TAGS" == "ubuntu_xenial" ||  "$CI_RUNNER_TAGS" == "ubuntu_bionic" ) ]]; then ./doqmtests.mpi $NNPROCS  ; else ./doqmtests.mpi $NNPROCS fast ; fi
+  only:
+    - master
+    - /^release-.*$/
+    - /^hotfix/.*$/
 #  except:
 #    changes:
 #      - ".travis.yml"
@@ -80,6 +91,13 @@ variables:
     - export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/../binaries/nwchem_intel
     - export FC=ifort
 
+.intel_template: &ifx_sourcing
+  before_script:
+    - export NWCHEM_TOP=$CI_PROJECT_DIR
+    - source /opt/intel/oneapi/setvars.sh
+    - export NWCHEM_EXECUTABLE=${NWCHEM_TOP}/../binaries/nwchem_ifx
+    - export FC=ifx
+
 .flang_template: &flang_sourcing
   before_script:
     - source /home/edo/apps/setenv_AOCC.sh
@@ -167,6 +185,27 @@ linux64_ubuntu:build_intel:
   tags:
     - ubuntu_bionic
 
+linux64_ubuntu:build_ifx:
+  stage: build
+  <<: *ifx_sourcing
+  <<: *compile_step
+  variables:
+    FC: ifort
+    BLAS_SIZE: 8
+    SCALAPACK_SIZE: 8
+    BLAS_LIB: "   -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl"
+    LAPACK_LIB: " -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl"
+    SCALAPACK_LIB: " -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl"
+    ARMCI_NETWORK: "SOCKETS"
+    USE_FPICF: "Y"
+  after_script:
+    - export NWCHEM_TOP=$CI_PROJECT_DIR
+    - echo "NWCHEM_TOP is " $NWCHEM_TOP
+    - mkdir -p ${NWCHEM_TOP}/../binaries || true
+    - cp ${NWCHEM_TOP}/bin/LINUX64/nwchem ${NWCHEM_TOP}/../binaries/nwchem_ifx
+  tags:
+    - ubuntu_bionic
+
 linux_ubuntu:build_gcc:
   stage: build
   <<: *beforescript_linuxubuntu
@@ -174,6 +213,7 @@ linux_ubuntu:build_gcc:
   variables:
     PATH: "/home/edo/apps/mpich314_i686/bin:/usr/bin:/bin:."
     LD_LIBRARY_PATH: "/home/edo/apps/mpich314_i686/lib"
+    NWCHEM_MODULES: "all"
     BUILD_SCALAPACK: 1
     BUILD_OPENBLAS: 1
     BLAS_SIZE: 4
@@ -190,23 +230,23 @@ linux_ubuntu:run_gcc:
   tags:
     - ubuntu_xenial
 
-macos:build_gcc:
-  stage: build
-  <<: *compile_step
-  variables:
-#    BLASOPT: "-L/usr/local/opt/openblas/lib -lopenblas"
-#    LAPACK_LIB: "-L/usr/local/opt/openblas/lib -lopenblas"
-#    SCALAPACK_LIB: "-L/usr/local/opt/scalapack/lib/ -lscalapack -L/usr/local/opt/openblas/lib  -lopenblas"
-    BUILD_SCALAPACK: 1
-    BUILD_OPENBLAS: 1
-    BLAS_SIZE: 8
-    SCALAPACK_SIZE: 8
-    ARMCI_NETWORK: "SOCKETS"
-    USE_DCOMBSSQPATCH: "Y"
-    PATH: "/usr/local/opt/python@3.9/bin:/opt/local/bin:/usr/local/bin/:/usr/bin:/bin:/usr/sbin:/sbin:/opt/X11/bin"
-  tags:
-    - macos_10.13
-
+#macos:build_gcc:
+#  stage: build
+#  <<: *compile_step
+#  variables:
+##    BLASOPT: "-L/usr/local/opt/openblas/lib -lopenblas"
+##    LAPACK_LIB: "-L/usr/local/opt/openblas/lib -lopenblas"
+##    SCALAPACK_LIB: "-L/usr/local/opt/scalapack/lib/ -lscalapack -L/usr/local/opt/openblas/lib  -lopenblas"
+#    BUILD_SCALAPACK: 1
+#    BUILD_OPENBLAS: 1
+#    BLAS_SIZE: 8
+#    SCALAPACK_SIZE: 8
+#    ARMCI_NETWORK: "SOCKETS"
+#    USE_DCOMBSSQPATCH: "Y"
+#    PATH: "/usr/local/opt/python@3.9/bin:/opt/local/bin:/usr/local/bin/:/usr/bin:/bin:/usr/sbin:/sbin:/opt/X11/bin"
+#  tags:
+#    - macos_10.13
+#
 linux64_centos8:run_gcc:
   stage: test
   needs: ["linux64_centos8:build_gcc"]
@@ -238,12 +278,20 @@ linux64_ubuntu:run_intel:
   tags:
     - ubuntu_bionic
 
-
-macos:run_gcc:
+linux64_ubuntu:run_ifx:
   stage: test
-  needs: ["macos:build_gcc"]
-  variables:
-    PATH: "/usr/local/opt/python@3.9/bin:/opt/local/bin:/usr/local/bin/:/usr/bin:/bin:/usr/sbin:/sbin:/opt/X11/bin"
+  needs: ["linux64_ubuntu:build_ifx"]
+  <<: *ifx_sourcing
   <<: *test_step
   tags:
-    - macos_10.13
+    - ubuntu_bionic
+
+
+#macos:run_gcc:
+#  stage: test
+#  needs: ["macos:build_gcc"]
+#  variables:
+#    PATH: "/usr/local/opt/python@3.9/bin:/opt/local/bin:/usr/local/bin/:/usr/bin:/bin:/usr/sbin:/sbin:/opt/X11/bin"
+#  <<: *test_step
+#  tags:
+#    - macos_10.13
diff --git a/QA/Nightly_Jobscripts/EMSL_Cascade b/QA/Nightly_Jobscripts/EMSL_Cascade
index 45b7bad8e82..a5f5785171a 100644
--- a/QA/Nightly_Jobscripts/EMSL_Cascade
+++ b/QA/Nightly_Jobscripts/EMSL_Cascade
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #MSUB -A mscfops
 #MSUB -l "walltime=8:00:00"
 #MSUB -l "nodes=1:ppn=8"
diff --git a/QA/Nightly_Jobscripts/EMSL_Chinook b/QA/Nightly_Jobscripts/EMSL_Chinook
index 32b39e90f00..f8e73e0fd3d 100644
--- a/QA/Nightly_Jobscripts/EMSL_Chinook
+++ b/QA/Nightly_Jobscripts/EMSL_Chinook
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #MSUB -A mscfops
 #MSUB -l "walltime=8:00:00"
 #MSUB -l "nodes=2:ppn=8"
diff --git a/QA/Nightly_Jobscripts/PNNL_Olympus b/QA/Nightly_Jobscripts/PNNL_Olympus
index 9e41bf1fae3..767d8d9cbfa 100644
--- a/QA/Nightly_Jobscripts/PNNL_Olympus
+++ b/QA/Nightly_Jobscripts/PNNL_Olympus
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #SBATCH -A NWCHEM
 #SBATCH -t 08:00:00
 #SBATCH -N 1 
diff --git a/QA/amber-tests/README b/QA/amber-tests/README
index cc58a40b673..6bfdf14d099 100644
--- a/QA/amber-tests/README
+++ b/QA/amber-tests/README
@@ -2,7 +2,7 @@ The dotests.msub MOAB script runs a bunch of NWChem and Amber runs, you might ha
 edit it to set the right path and account number.  The resulting test.out.* file
 should be empty when the job completes.
 
-Each one of these subdirectories is a seperate test with its own README file.
+Each one of these subdirectories is a separate test with its own README file.
 big: amino acid sequence
 big.shake: amino acid sequence, which shake enabled
 ethane: single ethane molecule
diff --git a/QA/doNightlyTests.mpi b/QA/doNightlyTests.mpi
index 662fddecfe6..8b027665bb0 100755
--- a/QA/doNightlyTests.mpi
+++ b/QA/doNightlyTests.mpi
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # $Id$
 #
diff --git a/QA/doafewqmtests.mpi b/QA/doafewqmtests.mpi
index 411faae7d85..ff42392f4ef 100755
--- a/QA/doafewqmtests.mpi
+++ b/QA/doafewqmtests.mpi
@@ -1,4 +1,4 @@
-#!/bin/bash 
+#!/usr/bin/env bash 
 #
 # $Id$
 #
@@ -41,6 +41,7 @@ fi
 ./runtests.mpi.unix procs $np h2o-lcpbe
 ./runtests.mpi.unix procs $np o2_bnl
 ./runtests.mpi.unix procs $np o2_hfattn
+./runtests.mpi.unix procs $np dft_he2p_wb97
 #
 #--- cdspectrum tests
 ./runtests.mpi.unix procs $np dmo_tddft_cd
diff --git a/QA/doalltests.mpi b/QA/doalltests.mpi
index b5d9152f255..107fc92840c 100755
--- a/QA/doalltests.mpi
+++ b/QA/doalltests.mpi
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # $Id$
 #
diff --git a/QA/dolibxctests.mpi b/QA/dolibxctests.mpi
new file mode 100755
index 00000000000..25168e5e00a
--- /dev/null
+++ b/QA/dolibxctests.mpi
@@ -0,0 +1,32 @@
+#!/usr/bin/env bash 
+#
+# $Id$
+#
+# jochen: modification of doqmtests.mpi, I really want only a few
+# small tests for HF, DFT, response, TDDFT
+#
+let np=1
+if [ -n "$1" ]; then
+   np="$1"
+fi
+  echo
+  echo " ======================================================="
+  echo " QM: Running tests for the libxc interface"
+  echo " ======================================================="
+  echo
+
+#
+if [[  -z "${USE_LIBXC}" ]]; then
+    echo 'not running libxc QAs since USE_LIBXC is not defined'
+else
+./runtests.mpi.unix procs $np libxc_he2+ 
+./runtests.mpi.unix procs $np libxc_li2freq
+./runtests.mpi.unix procs $np libxc-h2o-camb3lyp-pol
+./runtests.mpi.unix procs $np libxc_he2p_wb97
+./runtests.mpi.unix procs $np libxc_ne2p_wb97x
+./runtests.mpi.unix procs $np libxc_o2_bnl
+./runtests.mpi.unix procs $np libxc_tddftgrad_n2_uks
+./runtests.mpi.unix procs $np libxc_tddftgrad_h2
+./runtests.mpi.unix procs $np libxc_rscan
+./runtests.mpi.unix procs $np libxc_waterdimer_bmk
+fi
diff --git a/QA/domdtests.mpi b/QA/domdtests.mpi
index 45b2d86b2e6..f7978dfeef4 100755
--- a/QA/domdtests.mpi
+++ b/QA/domdtests.mpi
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # $Id$
 #
diff --git a/QA/domknwchemenv b/QA/domknwchemenv
index 1c9bad4d03d..12005c26273 100755
--- a/QA/domknwchemenv
+++ b/QA/domknwchemenv
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # $Id$
 #
diff --git a/QA/domknwchemrc b/QA/domknwchemrc
index 42957dee815..739ea763940 100755
--- a/QA/domknwchemrc
+++ b/QA/domknwchemrc
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # $Id$
 #
diff --git a/QA/doqmmmtests.mpi b/QA/doqmmmtests.mpi
index e4003c8b004..5ae91d2af1f 100755
--- a/QA/doqmmmtests.mpi
+++ b/QA/doqmmmtests.mpi
@@ -1,4 +1,4 @@
-#!/bin/bash 
+#!/usr/bin/env bash 
 #
 # $Id$
 #
diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi
index 853ff697aa2..e656243bbe8 100755
--- a/QA/doqmtests.mpi
+++ b/QA/doqmtests.mpi
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # $Id$
 #
@@ -311,6 +311,10 @@ np_small=$(get_limit $np 16)
 ./runtests.mpi.unix procs $np dft_scan
 ./runtests.mpi.unix procs $np rt_tddft_dimer_charge
 ./runtests.mpi.unix procs $np dft_ne_n12
+./runtests.mpi.unix procs $np dft_mfm_ch3
+#
+#libxc
+./dolibxctests.mpi $np
 #
 #--- if we only want quick tests get out now!
 if [[ "$what" == "fast" ]]; then
@@ -320,6 +324,11 @@ fi
 #---   long  may not run on workstations
 # new xc functionals for 7.0.0
 ./runtests.mpi.unix procs $np dft_scanl
+./runtests.mpi.unix procs $np dft_he2p_wb97
+./runtests.mpi.unix procs $np dft_ne2p_wb97x
+./runtests.mpi.unix procs $np dft_ar2p_wb97
+./runtests.mpi.unix procs $np dft_waterdimer_wb97d3
+./runtests.mpi.unix procs $np dft_s66x8_waterdimer
 #
 ./runtests.mpi.unix procs $np aump2 
 ./runtests.mpi.unix procs $np n2_ccsd 
diff --git a/QA/doqmtests_bash b/QA/doqmtests_bash
index 7da151d88f4..647218ea8a2 100644
--- a/QA/doqmtests_bash
+++ b/QA/doqmtests_bash
@@ -1,4 +1,4 @@
-#!/bin/bash -f
+#!/usr/bin/env bash -f
 #
 # $Id: doqmtests.mpi 25922 2014-07-18 22:40:13Z edo $
 #
diff --git a/QA/dotcetests b/QA/dotcetests
index 590b0500e54..1ffddf3444d 100755
--- a/QA/dotcetests
+++ b/QA/dotcetests
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # $Id$
 #
diff --git a/QA/nwparse.pl b/QA/nwparse.pl
index e0d5c904a99..6ae9da4c196 100644
--- a/QA/nwparse.pl
+++ b/QA/nwparse.pl
@@ -626,6 +626,8 @@ sub set_to_digits
     for ($i = 0; $i < $digits ; $i++) {$value *= 10.0;}
     if ($value < 0.0) {$value -= 0.5;}
     else              {$value += 0.5;}
+    if ($value < 0.0) {$value -= 5*10.**(-2);}
+    else              {$value += 5*10.**(-2);}
     $value = int ($value);
     for ($i = 0; $i < $digits ; $i++) {$value /= 10.0;}
     if (abs($value) == 0.0) {$value = 0.0;}
diff --git a/QA/round_esp.sh b/QA/round_esp.sh
index 6928c2156fe..2a7e7c5eae6 100755
--- a/QA/round_esp.sh
+++ b/QA/round_esp.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 input_file=$1
 read -r line < "$input_file"
 echo "$line"
diff --git a/QA/runtests.mpi.unix b/QA/runtests.mpi.unix
index 00e114288c8..7b40f76e4f9 100755
--- a/QA/runtests.mpi.unix
+++ b/QA/runtests.mpi.unix
@@ -1,4 +1,4 @@
-#!/bin/bash 
+#!/usr/bin/env bash
 # 
 # THIS assumes ./tests/
 #
@@ -52,6 +52,7 @@ if [[ -z "${NWCHEM_TOP}" ]]; then
     MYPWD=`pwd`
     NWCHEM_TOP=`echo ${MYPWD}/${DIRQA} | sed -e 's/\/QA.*//' `
 fi
+cd $NWCHEM_TOP/QA
 # A subdirectory of the current directory name testoutputs is made
 # if necessary and all outputs are routed there.  Existing outputs
 # are overwritten.  The name of the output file is formed by replacing
@@ -92,8 +93,7 @@ done
  CURDIR=$(pwd)
 
  # Figure out where the executable is.
-
-if [[ -f $NWCHEM_EXECUTABLE ]]; then
+if [[ $(echo $NWCHEM_EXECUTABLE|cut -c 1-11) == 'singularity' ]] || [[ -f $NWCHEM_EXECUTABLE ]]; then
   NWCHEM=$NWCHEM_EXECUTABLE
 else
   NWCHEM=${NWCHEM_PROJ_PATH}/nwchem
@@ -431,6 +431,13 @@ sync
       set overall_status = 1
       continue
     fi
+    #check if output is from EOMCCSD, since EOMCCSD output is non-deterministic
+    if [[ `grep -c EOMCCSD ${STUB}.out.nwparse` > 0 ]] ; then
+	rm -f sort.new
+	sort -n ${STUB}.ok.out.nwparse > sort.new && mv sort.new ${STUB}.ok.out.nwparse
+	rm -f sort.new
+	sort -n ${STUB}.out.nwparse > sort.new && mv sort.new ${STUB}.out.nwparse
+    fi
 
     diff -w ${STUB}.ok.out.nwparse ${STUB}.out.nwparse >& /dev/null
     diff1status=$?
diff --git a/QA/runtests.mpi.unix_bash b/QA/runtests.mpi.unix_bash
index a96945f7067..91bedb7c0db 100755
--- a/QA/runtests.mpi.unix_bash
+++ b/QA/runtests.mpi.unix_bash
@@ -1,4 +1,4 @@
-#!/bin/bash  -f
+#!/usr/bin/env bash  -f
 CWD=`pwd`
 SCRATCHDIR=$CWD/scratchdir
 TESTOUTPUTS=$CWD/testoutputs
diff --git a/QA/sleep_loopqa.sh b/QA/sleep_loopqa.sh
index 79e2c720499..0b2b63b1a8d 100755
--- a/QA/sleep_loopqa.sh
+++ b/QA/sleep_loopqa.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #echo "starting sleep_loop.sh for command: " ${@} >& /tmp/out
 for last_arg in $@; do :; done
 # echo "last arg of ${#} is $last_arg" >& /tmp/out
diff --git a/QA/tests/ActnAcntrl_VEMExc_TDB3LYP/ActnAcntrl_VEMExc_TDB3LYP.out b/QA/tests/ActnAcntrl_VEMExc_TDB3LYP/ActnAcntrl_VEMExc_TDB3LYP.out
index 4474d37377b..0c6731167e0 100644
--- a/QA/tests/ActnAcntrl_VEMExc_TDB3LYP/ActnAcntrl_VEMExc_TDB3LYP.out
+++ b/QA/tests/ActnAcntrl_VEMExc_TDB3LYP/ActnAcntrl_VEMExc_TDB3LYP.out
@@ -1,4 +1,4 @@
- argument  1 = ActnAcntrl_VEMExc_TDB3LYP.nw
+ argument  1 = ./ActnAcntrl_VEMExc_TDB3LYP.nw
 
 
 
@@ -81,15 +81,15 @@ task tddft energy
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.5
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2014
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -114,16 +114,17 @@ task tddft energy
            Job information
            ---------------
 
-    hostname        = orion
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Sep  3 15:23:54 2014
-
-    compiled        = Sat_Aug_30_06:49:11_2014
-    source          = /home/niri/nwchem/nwchem-6.5
-    nwchem branch   = 6.5
-    nwchem revision = 26025
-    ga revision     = 10501
-    input           = ActnAcntrl_VEMExc_TDB3LYP.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:11:40 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./ActnAcntrl_VEMExc_TDB3LYP.nw
     prefix          = ActnAcntrl_VEMExc_TDB3LYP.
     data base       = ./ActnAcntrl_VEMExc_TDB3LYP.db
     status          = startup
@@ -135,10 +136,10 @@ task tddft energy
            Memory information
            ------------------
 
-    heap     =   13107194 doubles =    100.0 Mbytes
-    stack    =   13107199 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428793 doubles =    400.0 Mbytes
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -167,6 +168,8 @@ task tddft energy
           ------
           auto-z
           ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
 
                              Geometry "geometry" -> ""
@@ -311,9 +314,6 @@ task tddft energy
 
 
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-6.5/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -449,29 +449,10 @@ task tddft energy
           ---------------
           -cosmo- solvent
           ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  35.69
- charge screening approach     =   2
  screen = (eps-1)/(eps    )    =   0.97198
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.000
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  2.168
-    2  6.000  1.850
-    3  6.000  1.850
-    4  6.000  1.850
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
-    8  1.000  1.200
-    9  1.000  1.200
-   10  1.000  1.200
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -504,6 +485,24 @@ task tddft energy
  number of -cosmo- surface points =      528
  molecular surface =    112.789 angstrom**2
  molecular volume  =     65.683 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  2.168
+    2  6.000  1.850
+    3  6.000  1.850
+    4  6.000  1.850
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
+    8  1.000  1.200
+    9  1.000  1.200
+   10  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -523,12 +522,12 @@ task tddft energy
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:   110
                      number of shells:    58
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -558,23 +557,23 @@ task tddft energy
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
 
       Superposition of Atomic Density Guess
@@ -591,68 +590,70 @@ task tddft energy
  HOMO         =      -0.339251
  LUMO         =      -0.017987
 
-   Time after variat. SCF:      0.9
-   Time prior to 1st pass:      0.9
+   Time after variat. SCF:      0.5
+   Time prior to 1st pass:      0.5
 
  Integral file          = ./ActnAcntrl_VEMExc_TDB3LYP.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =    146        Max. records in file   =  16985
+ Max. records in memory =    147        Max. records in file   = 120079
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 1.290D+06 #integrals = 1.153D+07 #direct =  0.0% #cached =100.0%
 
 
-File balance: exchanges=     3  moved=    46  time=   0.0
+File balance: exchanges=     3  moved=    42  time=   0.0
 
 
  Grid_pts file          = ./ActnAcntrl_VEMExc_TDB3LYP.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     20        Max. recs in file   =     90585
+ Max. records in memory =     20        Max. recs in file   =    640375
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        3.29             3286746
+           Heap Space remaining (MW):        3.22             3221260
           Stack Space remaining (MW):       13.11            13106348
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -193.0926180336 -3.12D+02  3.66D-02  1.27D+00     4.5
- d= 0,ls=0.0,diis     2   -192.7825417046  3.10D-01  3.09D-02  4.47D+00     5.8
- d= 0,ls=0.0,diis     3   -193.2041932938 -4.22D-01  1.86D-03  9.84D-02     7.1
- d= 0,ls=0.0,diis     4   -193.2116449167 -7.45D-03  5.90D-04  7.91D-03     8.4
- d= 0,ls=0.0,diis     5   -193.2123853779 -7.40D-04  4.10D-04  5.76D-04     9.8
+ d= 0,ls=0.0,diis     1   -193.0926180291 -3.12D+02  3.66D-02  1.27D+00     2.7
+ d= 0,ls=0.0,diis     2   -192.7825409385  3.10D-01  3.10D-02  4.47D+00     3.5
+ d= 0,ls=0.0,diis     3   -193.2041932911 -4.22D-01  1.86D-03  9.84D-02     4.4
+ d= 0,ls=0.0,diis     4   -193.2116449047 -7.45D-03  5.91D-04  7.91D-03     5.2
+ d= 0,ls=0.0,diis     5   -193.2123853798 -7.40D-04  4.00D-04  5.76D-04     6.2
   Resetting Diis
- d= 0,ls=0.0,diis     6   -193.2124577169 -7.23D-05  5.07D-05  1.03D-05    11.2
- d= 0,ls=0.0,diis     7   -193.2124589391 -1.22D-06  1.43D-05  4.64D-07    12.6
- d= 0,ls=0.0,diis     8   -193.2124588068  1.32D-07  1.20D-05  2.04D-06    14.0
- d= 0,ls=0.0,diis     9   -193.2124589845 -1.78D-07  9.33D-07  1.04D-08    15.4
+ d= 0,ls=0.0,diis     6   -193.2124577170 -7.23D-05  4.74D-05  1.03D-05     7.2
+ d= 0,ls=0.0,diis     7   -193.2124589391 -1.22D-06  1.44D-05  4.63D-07     8.1
+ d= 0,ls=0.0,diis     8   -193.2124588069  1.32D-07  1.20D-05  2.04D-06     9.1
+ d= 0,ls=0.0,diis     9   -193.2124589845 -1.78D-07  9.37D-07  1.04D-08    10.1
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        3.28             3284602
+           Heap Space remaining (MW):        3.22             3219116
           Stack Space remaining (MW):       13.11            13106348
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -193.2213726190 -8.91D-03  3.73D-03  4.16D-03    18.1
- d= 0,ls=0.0,diis     2   -193.2221180137 -7.45D-04  8.96D-04  8.12D-03    20.7
- d= 0,ls=0.0,diis     3   -193.2228597497 -7.42D-04  2.15D-04  5.04D-04    23.4
- d= 0,ls=0.0,diis     4   -193.2229012162 -4.15D-05  8.09D-05  6.63D-06    26.1
- d= 0,ls=0.0,diis     5   -193.2229022691 -1.05D-06  1.64D-05  1.18D-06    28.8
- d= 0,ls=0.0,diis     6   -193.2229023996 -1.31D-07  3.18D-06  1.43D-07    31.5
-
-
-         Total DFT energy =     -193.222902399641
-      One electron energy =     -496.830483836146
-           Coulomb energy =      211.655460903374
-    Exchange-Corr. energy =      -27.093278976153
+ d= 0,ls=0.0,diis     1   -193.2213053321 -8.85D-03  3.71D-03  4.03D-03    11.4
+ d= 0,ls=0.0,diis     2   -193.2220294060 -7.24D-04  8.86D-04  7.85D-03    12.7
+ d= 0,ls=0.0,diis     3   -193.2227467649 -7.17D-04  2.15D-04  4.94D-04    14.0
+ d= 0,ls=0.0,diis     4   -193.2227872463 -4.05D-05  7.79D-05  6.82D-06    15.3
+ d= 0,ls=0.0,diis     5   -193.2227882667 -1.02D-06  1.76D-05  1.49D-06    16.6
+ d= 0,ls=0.0,diis     6   -193.2227884355 -1.69D-07  3.42D-06  1.53D-07    17.9
+
+
+         Total DFT energy =     -193.222788435540
+      One electron energy =     -496.845927069018
+           Coulomb energy =      211.659376155866
+    Exchange-Corr. energy =      -27.093380173151
  Nuclear repulsion energy =      119.234410856353
 
- Numeric. integr. density =       32.000017823288
+             COSMO energy =       -0.177268205591
+
+ Numeric. integr. density =       32.000017868683
 
-     Total iterative time =     30.6s
+     Total iterative time =     17.4s
 
 
                                 COSMO-SMD solvation results
@@ -660,421 +661,1103 @@ File balance: exchanges=     3  moved=    46  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -193.2124589845
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -193.2104835034
-                               delta internal energy  =         0.0019754811 (    1.24 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -193.2217014163
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.0112179129 (   -7.04 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -193.2229023996
-                       G(SMD-CDS) energy contribution =        -0.0012009833 (   -0.75 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.0104434151 (   -6.55 kcal/mol)
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -193.212458984524
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -193.210554747173
+                               delta internal energy  =         0.001904237351 (    1.19 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -193.221587452245
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.011032705072 (   -6.92 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -193.222788435540
+                       G(SMD-CDS) energy contribution =        -0.001200983295 (   -0.75 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.010329451016 (   -6.48 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.017139D+01
-              MO Center= -2.1D-13, -8.4D-05, -6.1D-01, r^2= 1.7D+00
+ Vector    1  Occ=2.000000D+00  E=-1.912354D+01
+              MO Center= -1.6D-14, -2.5D-13,  1.4D+00, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.551759   1 O  s                 2      0.466304   1 O  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.027153D+01
+              MO Center= -1.8D-14,  2.5D-11,  1.9D-01, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.563670   2 C  s                25      0.459535   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.017168D+01
+              MO Center= -2.8D-13,  1.3D-04, -6.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.398560   3 C  s                70     -0.398522   4 C  s         
+    48      0.324844   3 C  s                71     -0.324812   4 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.017167D+01
+              MO Center= -3.1D-13, -1.3D-04, -6.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.398519   3 C  s                70      0.398558   4 C  s         
+    48      0.324825   3 C  s                71      0.324857   4 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-1.055963D+00
+              MO Center= -5.2D-13,  3.1D-10,  1.0D+00, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.488582   1 O  s                10      0.345745   1 O  s         
+    29      0.265233   2 C  s                 2     -0.170699   1 O  s         
+    32      0.111678   2 C  pz                9     -0.110445   1 O  pz        
+     1     -0.106214   1 O  s                25     -0.101485   2 C  s         
+    28      0.088726   2 C  pz               33      0.080963   2 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-7.664217D-01
+              MO Center= -2.4D-10,  5.5D-09, -4.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.281251   3 C  s                75      0.281251   4 C  s         
+    29      0.220381   2 C  s                56      0.177351   3 C  s         
+    79      0.177351   4 C  s                 6     -0.170891   1 O  s         
+    10     -0.143634   1 O  s                37     -0.132460   2 C  s         
+    32     -0.118627   2 C  pz               33      0.112842   2 C  s         
+
+ Vector    7  Occ=2.000000D+00  E=-7.073780D-01
+              MO Center= -8.5D-10, -6.1D-09, -5.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.322037   3 C  s                75     -0.322037   4 C  s         
+    56      0.237507   3 C  s                79     -0.237507   4 C  s         
+    31      0.135544   2 C  py               48     -0.119772   3 C  s         
+    71      0.119772   4 C  s                27      0.084433   2 C  py        
+    47     -0.077404   3 C  s                70      0.077404   4 C  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.352547D-01
+              MO Center=  4.2D-10,  9.4D-09,  4.4D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.356275   2 C  s                33      0.291700   2 C  s         
+    10     -0.266763   1 O  s                 6     -0.214843   1 O  s         
+     9     -0.153914   1 O  pz               56     -0.144576   3 C  s         
+    79     -0.144576   4 C  s                54     -0.131201   3 C  py        
+    77      0.131201   4 C  py               25     -0.121641   2 C  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.632157D-01
+              MO Center=  5.9D-10, -3.5D-08, -1.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      0.333740   3 C  s                83     -0.333740   4 C  s         
+    31     -0.219833   2 C  py               39     -0.199570   2 C  py        
+     8     -0.191641   1 O  py               55     -0.167345   3 C  pz        
+    78      0.167345   4 C  pz               27     -0.155685   2 C  py        
+    12     -0.144567   1 O  py               35     -0.141898   2 C  py        
+
+ Vector   10  Occ=2.000000D+00  E=-4.581361D-01
+              MO Center= -1.9D-08,  5.6D-09, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.192651   2 C  px               53      0.179467   3 C  px        
+    76      0.179467   4 C  px                7      0.162751   1 O  px        
+    11      0.127963   1 O  px               26      0.122391   2 C  px        
+    57      0.120050   3 C  px               80      0.120050   4 C  px        
+    49      0.112284   3 C  px               72      0.112284   4 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.572807D-01
+              MO Center=  1.9D-08,  2.6D-08,  4.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.270883   1 O  s                 9      0.242566   1 O  pz        
+    32     -0.196734   2 C  pz                6      0.173949   1 O  s         
+     5      0.170609   1 O  pz               13      0.147936   1 O  pz        
+    54     -0.144164   3 C  py               77      0.144164   4 C  py        
+    28     -0.139641   2 C  pz               36     -0.120221   2 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-3.993358D-01
+              MO Center=  4.9D-10,  9.9D-08, -1.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.201639   1 O  pz               55      0.191841   3 C  pz        
+    78      0.191841   4 C  pz               32     -0.157648   2 C  pz        
+    59      0.149011   3 C  pz               82      0.149011   4 C  pz        
+     5      0.143917   1 O  pz               10      0.129034   1 O  s         
+    13      0.128042   1 O  pz               51      0.124844   3 C  pz        
+
+ Vector   13  Occ=2.000000D+00  E=-3.966837D-01
+              MO Center= -1.8D-09,  9.4D-10, -9.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53      0.232525   3 C  px               76     -0.232525   4 C  px        
+    57      0.171235   3 C  px               80     -0.171235   4 C  px        
+    49      0.147369   3 C  px               72     -0.147369   4 C  px        
+   100      0.129372   7 H  s               103     -0.129372   8 H  s         
+   106     -0.129372   9 H  s               109      0.129372  10 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.775864D-01
+              MO Center=  2.1D-09, -1.0D-07, -2.8D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    54      0.189652   3 C  py               77      0.189652   4 C  py        
+    94      0.160444   5 H  s                97     -0.160445   6 H  s         
+    58      0.150314   3 C  py               81      0.150314   4 C  py        
+    93      0.131352   5 H  s                96     -0.131352   6 H  s         
+    31     -0.128824   2 C  py               50      0.123895   3 C  py        
+
+ Vector   15  Occ=2.000000D+00  E=-3.602763D-01
+              MO Center= -1.0D-09, -6.1D-09,  4.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.320536   1 O  px               11      0.276885   1 O  px        
+     3      0.219033   1 O  px               30      0.157442   2 C  px        
+    53     -0.124947   3 C  px               76     -0.124947   4 C  px        
+    34      0.121540   2 C  px               26      0.102801   2 C  px        
+    57     -0.098357   3 C  px               80     -0.098357   4 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.608295D-01
+              MO Center= -2.6D-10, -3.5D-09,  7.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.375499   1 O  py               12      0.360932   1 O  py        
+    60     -0.289821   3 C  s                83      0.289821   4 C  s         
+     4      0.260192   1 O  py               39      0.224569   2 C  py        
+    56     -0.190904   3 C  s                79      0.190904   4 C  s         
+    58      0.133282   3 C  py               81      0.133282   4 C  py        
+
+ Vector   17  Occ=0.000000D+00  E=-2.450925D-02
+              MO Center= -5.6D-09,  3.7D-09,  2.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.595977   2 C  px               38      0.477615   2 C  px        
+    30      0.360602   2 C  px               11     -0.325410   1 O  px        
+    15     -0.323683   1 O  px                7     -0.260756   1 O  px        
+    61     -0.249525   3 C  px               84     -0.249525   4 C  px        
+    26      0.237975   2 C  px                3     -0.179746   1 O  px        
+
+ Vector   18  Occ=0.000000D+00  E= 5.149575D-03
+              MO Center= -1.4D-07,  1.1D-07, -3.7D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      2.513540   3 C  s                83      2.513539   4 C  s         
+    37     -2.099040   2 C  s                40      1.140930   2 C  pz        
+    14     -0.954127   1 O  s                56     -0.318700   3 C  s         
+    79     -0.318700   4 C  s                95     -0.297919   5 H  s         
+    98     -0.297918   6 H  s                62     -0.257575   3 C  py        
+
+ Vector   19  Occ=0.000000D+00  E= 3.384501D-02
+              MO Center= -8.7D-08, -3.2D-08, -6.1D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      5.422849   3 C  s                83     -5.422849   4 C  s         
+    39     -3.719018   2 C  py               62     -2.020516   3 C  py        
+    85     -2.020516   4 C  py               63      0.933093   3 C  pz        
+    86     -0.933093   4 C  pz               16      0.332137   1 O  py        
+    95      0.288487   5 H  s                98     -0.288487   6 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 4.313416D-02
+              MO Center= -2.0D-09, -3.0D-08, -6.2D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      4.047444   2 C  s                60     -2.182513   3 C  s         
+    83     -2.182514   4 C  s                40     -1.912077   2 C  pz        
+    14      1.553092   1 O  s                62      0.903849   3 C  py        
+    85     -0.903849   4 C  py               63     -0.810098   3 C  pz        
+    86     -0.810098   4 C  pz               33     -0.365370   2 C  s         
+
+ Vector   21  Occ=0.000000D+00  E= 5.087189D-02
+              MO Center=  9.3D-09,  6.0D-07, -5.6D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      1.012349   3 C  px               84      1.012348   4 C  px        
+   101     -0.395795   7 H  s               104     -0.395795   8 H  s         
+   107      0.395795   9 H  s               110      0.395795  10 H  s         
+    38     -0.303687   2 C  px               53     -0.111877   3 C  px        
+    76     -0.111877   4 C  px               57     -0.099536   3 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 6.453594D-02
+              MO Center=  1.0D-09,  6.6D-09, -1.1D+00, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      4.772168   2 C  s                60     -2.308475   3 C  s         
+    83     -2.308475   4 C  s                40     -1.909978   2 C  pz        
+    62      1.603758   3 C  py               85     -1.603758   4 C  py        
+    33      0.333206   2 C  s                14      0.315203   1 O  s         
+    63      0.275141   3 C  pz               86      0.275141   4 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 6.948722D-02
+              MO Center=  3.1D-08,  2.9D-08, -5.3D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      5.182818   3 C  s                83     -5.182818   4 C  s         
+    39     -2.839429   2 C  py               62     -1.199033   3 C  py        
+    85     -1.199033   4 C  py               63     -0.682497   3 C  pz        
+    86      0.682497   4 C  pz              101     -0.441256   7 H  s         
+   104      0.441256   8 H  s               107     -0.441256   9 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 7.982548D-02
+              MO Center= -1.5D-07, -3.8D-07, -3.3D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      1.502742   3 C  px               84     -1.502742   4 C  px        
+   101     -0.421205   7 H  s               104      0.421205   8 H  s         
+   107      0.421205   9 H  s               110     -0.421206  10 H  s         
+    57     -0.091273   3 C  px               80      0.091273   4 C  px        
+    53     -0.087176   3 C  px               76      0.087176   4 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 8.586097D-02
+              MO Center=  6.9D-08,  7.1D-08,  7.7D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      3.991294   2 C  pz               37     -2.469607   2 C  s         
+    63     -1.313348   3 C  pz               86     -1.313348   4 C  pz        
+    14     -1.160713   1 O  s                60      1.098259   3 C  s         
+    83      1.098262   4 C  s                33      0.724653   2 C  s         
+    95      0.643225   5 H  s                98      0.643225   6 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 9.955156D-02
+              MO Center=  6.5D-08, -1.4D-07,  1.7D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      3.365180   2 C  px               61     -1.609436   3 C  px        
+    84     -1.609436   4 C  px               34     -0.476630   2 C  px        
+    57      0.280594   3 C  px               80      0.280594   4 C  px        
+    15     -0.209295   1 O  px               30     -0.103680   2 C  px        
+    26     -0.090276   2 C  px              101     -0.089351   7 H  s         
+
+ Vector   27  Occ=0.000000D+00  E= 1.025935D-01
+              MO Center= -5.0D-08, -5.1D-08, -2.2D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     29.823524   2 C  s                60    -14.617681   3 C  s         
+    83    -14.617681   4 C  s                40     -4.127518   2 C  pz        
+    62      3.858984   3 C  py               85     -3.858983   4 C  py        
+    63     -2.334280   3 C  pz               86     -2.334280   4 C  pz        
+    14     -1.744070   1 O  s                33      0.683423   2 C  s         
+
+ Vector   28  Occ=0.000000D+00  E= 1.191847D-01
+              MO Center=  3.1D-08, -3.8D-09, -2.2D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      9.299717   2 C  py               60     -7.425038   3 C  s         
+    83      7.425038   4 C  s                63     -2.753025   3 C  pz        
+    86      2.753025   4 C  pz               16     -0.781449   1 O  py        
+    62     -0.687254   3 C  py               85     -0.687253   4 C  py        
+    35     -0.259452   2 C  py               56     -0.225563   3 C  s         
+
+ Vector   29  Occ=0.000000D+00  E= 1.309372D-01
+              MO Center=  1.3D-07, -6.1D-08, -2.0D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     33.911535   3 C  s                83    -33.911534   4 C  s         
+    39    -19.734046   2 C  py               62     -6.995779   3 C  py        
+    85     -6.995778   4 C  py               63      6.171540   3 C  pz        
+    86     -6.171540   4 C  pz               95     -1.104843   5 H  s         
+    98      1.104843   6 H  s                16      0.740890   1 O  py        
+
+ Vector   30  Occ=0.000000D+00  E= 1.640304D-01
+              MO Center= -1.3D-08,  2.9D-07, -1.1D+00, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      1.546574   7 H  s               104     -1.546574   8 H  s         
+   107     -1.546574   9 H  s               110      1.546574  10 H  s         
+    57     -1.035081   3 C  px               80      1.035081   4 C  px        
+    61     -0.619126   3 C  px               84      0.619126   4 C  px        
+   100      0.210016   7 H  s               103     -0.210016   8 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 1.719631D-01
+              MO Center= -8.4D-08, -3.5D-07, -9.7D-01, r^2= 9.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      2.979522   2 C  px               61     -2.023413   3 C  px        
+    84     -2.023413   4 C  px              101      1.730851   7 H  s         
+   104      1.730851   8 H  s               107     -1.730850   9 H  s         
+   110     -1.730851  10 H  s                57     -1.114898   3 C  px        
+    80     -1.114899   4 C  px               15     -0.744290   1 O  px        
+
+ Vector   32  Occ=0.000000D+00  E= 1.957096D-01
+              MO Center=  2.1D-08,  4.6D-08,  7.5D-02, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     36.604321   2 C  s                60    -18.154805   3 C  s         
+    83    -18.154805   4 C  s                40     -5.344740   2 C  pz        
+    62      3.924214   3 C  py               85     -3.924214   4 C  py        
+    63     -3.285172   3 C  pz               86     -3.285172   4 C  pz        
+    95      2.158032   5 H  s                98      2.158031   6 H  s         
+
+ Vector   33  Occ=0.000000D+00  E= 2.088473D-01
+              MO Center=  4.4D-09, -1.6D-07,  2.6D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      6.325724   3 C  s                83     -6.325725   4 C  s         
+    39     -4.013533   2 C  py               95      2.569366   5 H  s         
+    98     -2.569366   6 H  s                62     -2.267535   3 C  py        
+    85     -2.267535   4 C  py               56     -0.899237   3 C  s         
+    79      0.899237   4 C  s                58     -0.885059   3 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 2.182380D-01
+              MO Center=  1.0D-08,  2.2D-07, -3.2D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     12.692825   2 C  s                60     -8.858734   3 C  s         
+    83     -8.858732   4 C  s                40     -2.852974   2 C  pz        
+    56     -2.197165   3 C  s                79     -2.197165   4 C  s         
+    33      1.749312   2 C  s               101      1.685000   7 H  s         
+   104      1.685000   8 H  s               107      1.685000   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 2.321861D-01
+              MO Center= -1.0D-08,  8.0D-09, -6.6D-01, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     19.737161   2 C  s                60    -10.497032   3 C  s         
+    83    -10.497031   4 C  s                40     -3.240670   2 C  pz        
+    62      3.079215   3 C  py               85     -3.079215   4 C  py        
+    33     -3.021021   2 C  s                63     -1.525837   3 C  pz        
+    86     -1.525837   4 C  pz               58     -1.459615   3 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 2.462651D-01
+              MO Center= -1.3D-07,  1.4D-07,  9.0D-01, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     14.683642   2 C  s                60     -5.574118   3 C  s         
+    83     -5.574124   4 C  s                40     -5.226228   2 C  pz        
+    14     -4.160295   1 O  s                17      3.596424   1 O  pz        
+    33      2.273984   2 C  s                62      1.408012   3 C  py        
+    85     -1.408013   4 C  py              101     -1.077085   7 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 2.644369D-01
+              MO Center= -4.1D-09, -2.7D-07, -1.1D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     19.623450   3 C  s                83    -19.623450   4 C  s         
+    39     -5.663701   2 C  py               62     -5.220886   3 C  py        
+    85     -5.220886   4 C  py              101     -3.085574   7 H  s         
+   104      3.085573   8 H  s               107     -3.085572   9 H  s         
+   110      3.085575  10 H  s                56      1.926031   3 C  s         
+
+ Vector   38  Occ=0.000000D+00  E= 2.654418D-01
+              MO Center=  2.5D-07,  1.7D-08,  1.1D+00, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      3.153185   2 C  px               15     -2.571533   1 O  px        
+    61     -0.724468   3 C  px               84     -0.724468   4 C  px        
+   101     -0.630771   7 H  s               104     -0.630782   8 H  s         
+   107      0.630782   9 H  s               110      0.630771  10 H  s         
+    11      0.585551   1 O  px               34      0.251136   2 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 2.939318D-01
+              MO Center=  1.2D-09,  1.9D-07, -1.6D-01, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     -8.957793   3 C  s                83      8.957791   4 C  s         
+    39      8.310406   2 C  py               35      2.802995   2 C  py        
+    56     -2.297925   3 C  s                79      2.297924   4 C  s         
+    16     -1.979410   1 O  py               63     -1.619084   3 C  pz        
+    86      1.619083   4 C  pz               59     -1.425044   3 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 2.978688D-01
+              MO Center= -4.1D-08, -2.4D-07,  1.3D+00, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     10.084266   2 C  s                14     -5.918693   1 O  s         
+    60     -4.950168   3 C  s                83     -4.950174   4 C  s         
+    40      3.101423   2 C  pz              101      1.382840   7 H  s         
+   104      1.382840   8 H  s               107      1.382839   9 H  s         
+   110      1.382840  10 H  s                63     -1.311277   3 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 3.564103D-01
+              MO Center=  1.0D-09, -1.5D-08,  1.2D+00, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     29.261988   3 C  s                83    -29.261987   4 C  s         
+    39    -20.219602   2 C  py               62     -4.975148   3 C  py        
+    85     -4.975148   4 C  py               63      4.915163   3 C  pz        
+    86     -4.915163   4 C  pz               16      3.802926   1 O  py        
+    95     -1.061270   5 H  s                98      1.061270   6 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 3.968545D-01
+              MO Center=  8.3D-09,  2.3D-07, -9.5D-01, r^2= 7.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      6.853088   2 C  s                60     -3.222505   3 C  s         
+    83     -3.222504   4 C  s                36     -1.940657   2 C  pz        
+    95      1.708917   5 H  s                98      1.708916   6 H  s         
+    14     -1.602484   1 O  s                56     -1.597174   3 C  s         
+    79     -1.597175   4 C  s                63     -1.359331   3 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 4.154337D-01
+              MO Center=  2.0D-09,  3.2D-07, -5.6D-01, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      1.517002   7 H  s               104     -1.517002   8 H  s         
+   107     -1.517002   9 H  s               110      1.517002  10 H  s         
+    61     -1.292612   3 C  px               84      1.292612   4 C  px        
+   100     -0.842110   7 H  s               103      0.842110   8 H  s         
+   106      0.842110   9 H  s               109     -0.842110  10 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 4.501232D-01
+              MO Center= -1.3D-08, -1.4D-09,  2.0D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     20.325980   2 C  s                60     -9.110836   3 C  s         
+    83     -9.110837   4 C  s                14     -8.065212   1 O  s         
+    36      5.444863   2 C  pz               33      3.612449   2 C  s         
+    40     -2.462356   2 C  pz               17      2.284228   1 O  pz        
+    10     -2.081424   1 O  s                95      2.005044   5 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 4.617925D-01
+              MO Center=  2.7D-09, -3.4D-07, -4.8D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    57      1.203268   3 C  px               80      1.203268   4 C  px        
+    61     -0.922047   3 C  px               84     -0.922047   4 C  px        
+   100     -0.812552   7 H  s               103     -0.812552   8 H  s         
+   106      0.812552   9 H  s               109      0.812552  10 H  s         
+   101      0.764079   7 H  s               104      0.764080   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 4.836351D-01
+              MO Center= -2.0D-10, -7.2D-08, -7.6D-01, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      7.804174   3 C  s                83     -7.804175   4 C  s         
+    39     -5.619848   2 C  py               63      2.593619   3 C  pz        
+    86     -2.593620   4 C  pz               95     -1.439309   5 H  s         
+    98      1.439310   6 H  s                59     -1.302021   3 C  pz        
+    82      1.302021   4 C  pz               56     -1.106572   3 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 5.148221D-01
+              MO Center=  2.7D-09, -3.6D-07, -7.2D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      4.582533   2 C  s                60     -2.565457   3 C  s         
+    83     -2.565459   4 C  s                40     -1.933127   2 C  pz        
+    58      0.803021   3 C  py               81     -0.803021   4 C  py        
+    59     -0.781725   3 C  pz               82     -0.781725   4 C  pz        
+   100     -0.553357   7 H  s               103     -0.553357   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 5.345729D-01
+              MO Center=  1.9D-08,  1.9D-07, -4.3D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      9.024107   3 C  s                83     -9.024107   4 C  s         
+    39     -5.389779   2 C  py               35      2.237612   2 C  py        
+    56     -1.632649   3 C  s                79      1.632648   4 C  s         
+    63      1.531377   3 C  pz               86     -1.531378   4 C  pz        
+    62     -1.141288   3 C  py               85     -1.141288   4 C  py        
+
+ Vector   49  Occ=0.000000D+00  E= 5.661776D-01
+              MO Center=  3.0D-09, -2.0D-08, -9.4D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.269525   2 C  px               57     -1.547803   3 C  px        
+    80     -1.547803   4 C  px               38     -0.939662   2 C  px        
+    30     -0.758151   2 C  px              101      0.483413   7 H  s         
+   104      0.483413   8 H  s               107     -0.483413   9 H  s         
+   110     -0.483413  10 H  s                53      0.406040   3 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 6.044129D-01
+              MO Center= -1.4D-09,  3.1D-07, -9.4D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101     -1.537525   7 H  s               104      1.537524   8 H  s         
+   107      1.537524   9 H  s               110     -1.537524  10 H  s         
+    57      1.428700   3 C  px               80     -1.428700   4 C  px        
+    53     -0.744029   3 C  px               76      0.744029   4 C  px        
+   100      0.358618   7 H  s               103     -0.358617   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 6.109036D-01
+              MO Center= -5.4D-09, -3.1D-07, -6.8D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      1.546011   7 H  s               104      1.546011   8 H  s         
+   107     -1.546011   9 H  s               110     -1.546011  10 H  s         
+    38      1.445165   2 C  px               34     -1.103932   2 C  px        
+    61     -1.047298   3 C  px               84     -1.047298   4 C  px        
+    57     -0.664514   3 C  px               80     -0.664515   4 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 6.338185D-01
+              MO Center= -1.3D-09,  2.1D-06, -2.2D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      3.711578   2 C  py               59     -2.290777   3 C  pz        
+    82      2.290778   4 C  pz               60      2.252835   3 C  s         
+    83     -2.252837   4 C  s                56     -2.080111   3 C  s         
+    79      2.080112   4 C  s                95      1.913298   5 H  s         
+    98     -1.913294   6 H  s                62     -1.266803   3 C  py        
+
+ Vector   53  Occ=0.000000D+00  E= 6.410215D-01
+              MO Center=  6.6D-09, -1.8D-06, -4.3D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.398526   3 C  s                70      0.398552   4 C  s         
-    48      0.324831   3 C  s                71      0.324852   4 C  s         
+    37      3.445668   2 C  s                33     -2.271483   2 C  s         
+    40     -1.731055   2 C  pz               36      1.685915   2 C  pz        
+    95     -1.075734   5 H  s                98     -1.075739   6 H  s         
+    60     -0.991095   3 C  s                83     -0.991100   4 C  s         
+    94      0.881280   5 H  s                97      0.881281   6 H  s         
 
- Vector    5  Occ=2.000000D+00  E=-1.055855D+00
-              MO Center= -1.7D-12,  2.9D-10,  1.0D+00, r^2= 5.3D-01
+ Vector   54  Occ=0.000000D+00  E= 6.517263D-01
+              MO Center=  4.8D-09, -2.1D-07, -4.4D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.488604   1 O  s                10      0.345771   1 O  s         
-    29      0.265188   2 C  s                 2     -0.170711   1 O  s         
+    37     12.909098   2 C  s                60     -6.047022   3 C  s         
+    83     -6.047022   4 C  s                40     -2.639399   2 C  pz        
+    33     -2.027576   2 C  s                95      1.814270   5 H  s         
+    98      1.814270   6 H  s                62      1.241762   3 C  py        
+    85     -1.241761   4 C  py              101     -1.168583   7 H  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.660420D-01
-              MO Center= -2.2D-10,  3.8D-09, -4.3D-01, r^2= 2.1D+00
+ Vector   55  Occ=0.000000D+00  E= 6.846122D-01
+              MO Center=  2.1D-09, -7.4D-08,  2.2D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.281317   3 C  s                75      0.281317   4 C  s         
-    29      0.220576   2 C  s                56      0.177602   3 C  s         
-    79      0.177602   4 C  s                 6     -0.170852   1 O  s         
+    60      8.053861   3 C  s                83     -8.053871   4 C  s         
+    39     -4.517929   2 C  py               35     -4.204001   2 C  py        
+    62     -2.117488   3 C  py               85     -2.117490   4 C  py        
+    95      1.478699   5 H  s                98     -1.478698   6 H  s         
+    58     -1.415791   3 C  py               81     -1.415789   4 C  py        
 
- Vector    7  Occ=2.000000D+00  E=-7.070793D-01
-              MO Center= -8.2D-10, -4.7D-09, -5.2D-01, r^2= 2.8D+00
+ Vector   56  Occ=0.000000D+00  E= 6.932475D-01
+              MO Center=  1.6D-08,  1.8D-07, -2.6D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.322062   3 C  s                75     -0.322062   4 C  s         
-    56      0.237048   3 C  s                79     -0.237048   4 C  s         
+    37     18.504404   2 C  s                60     -9.892954   3 C  s         
+    83     -9.892943   4 C  s                33     -4.971521   2 C  s         
+    36      3.454807   2 C  pz               14     -3.387806   1 O  s         
+    56      2.601072   3 C  s                79      2.601073   4 C  s         
+    40     -2.458745   2 C  pz               62      2.229743   3 C  py        
 
- Vector    8  Occ=2.000000D+00  E=-5.350338D-01
-              MO Center=  4.9D-10,  9.0D-09,  4.6D-02, r^2= 3.1D+00
+ Vector   57  Occ=0.000000D+00  E= 7.270998D-01
+              MO Center=  2.6D-08, -2.1D-07, -1.1D+00, r^2= 6.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.356357   2 C  s                33      0.291225   2 C  s         
-    10     -0.267115   1 O  s                 6     -0.214993   1 O  s         
-     9     -0.154302   1 O  pz        
+    60     16.264661   3 C  s                83    -16.264662   4 C  s         
+    39     -6.412956   2 C  py               62     -3.630097   3 C  py        
+    85     -3.630097   4 C  py              101     -2.944329   7 H  s         
+   104      2.944330   8 H  s               107     -2.944329   9 H  s         
+   110      2.944330  10 H  s                95     -1.547538   5 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.629883D-01
-              MO Center=  6.3D-10, -3.5D-08, -1.2D-01, r^2= 2.7D+00
+ Vector   58  Occ=0.000000D+00  E= 7.761077D-01
+              MO Center=  7.3D-09,  3.0D-08, -1.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      0.333396   3 C  s                83     -0.333396   4 C  s         
-    31     -0.219761   2 C  py               39     -0.199420   2 C  py        
-     8     -0.191805   1 O  py               55     -0.167239   3 C  pz        
-    78      0.167239   4 C  pz               27     -0.155669   2 C  py        
+    37      5.758907   2 C  s                56     -5.029497   3 C  s         
+    79     -5.029497   4 C  s                60     -4.523647   3 C  s         
+    83     -4.523647   4 C  s                14      2.592034   1 O  s         
+    36     -2.198851   2 C  pz               17     -1.749350   1 O  pz        
+   101      1.581414   7 H  s               104      1.581414   8 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.577659D-01
-              MO Center= -2.5D-08,  4.0D-09, -2.7D-01, r^2= 2.7D+00
+ Vector   59  Occ=0.000000D+00  E= 7.912338D-01
+              MO Center= -1.3D-09,  6.2D-08,  4.4D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.192901   2 C  px               53      0.179346   3 C  px        
-    76      0.179346   4 C  px                7      0.163228   1 O  px        
+    33      8.519807   2 C  s                14     -3.856955   1 O  s         
+    56     -3.813812   3 C  s                79     -3.813812   4 C  s         
+    37      3.232182   2 C  s                17      1.920196   1 O  pz        
+    36      1.845577   2 C  pz               60     -1.754512   3 C  s         
+    83     -1.754512   4 C  s                29     -1.702300   2 C  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.570958D-01
-              MO Center=  2.5D-08,  2.5D-08,  4.8D-01, r^2= 2.9D+00
+ Vector   60  Occ=0.000000D+00  E= 9.589339D-01
+              MO Center=  1.3D-09, -1.2D-08, -7.6D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.270352   1 O  s                 9      0.242633   1 O  pz        
-    32     -0.196987   2 C  pz                6      0.173693   1 O  s         
-     5      0.170662   1 O  pz        
+    56      8.618907   3 C  s                79     -8.618907   4 C  s         
+    35     -5.597748   2 C  py               60      4.957615   3 C  s         
+    83     -4.957615   4 C  s                39     -3.334882   2 C  py        
+    58     -2.278405   3 C  py               81     -2.278405   4 C  py        
+    52     -1.555089   3 C  s                75      1.555089   4 C  s         
 
- Vector   12  Occ=2.000000D+00  E=-3.991111D-01
-              MO Center=  5.0D-10,  9.7D-08, -1.3D-01, r^2= 3.5D+00
+ Vector   61  Occ=0.000000D+00  E= 1.096653D+00
+              MO Center=  1.3D-09,  2.6D-08,  9.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.201242   1 O  pz               55      0.191971   3 C  pz        
-    78      0.191971   4 C  pz               32     -0.157357   2 C  pz        
+    11      1.624712   1 O  px               38      1.541691   2 C  px        
+    15     -1.404559   1 O  px                7     -0.785568   1 O  px        
+    61     -0.599541   3 C  px               84     -0.599541   4 C  px        
+    65      0.418598   3 C  dxy              88     -0.418598   4 C  dxy       
+    43      0.383274   2 C  dxz               3     -0.247377   1 O  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.962938D-01
-              MO Center= -1.7D-09,  8.6D-10, -9.0D-01, r^2= 3.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.100208D+00
+              MO Center=  3.1D-10, -2.1D-08, -3.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.232551   3 C  px               76     -0.232551   4 C  px        
-    57      0.171211   3 C  px               80     -0.171211   4 C  px        
+    42      0.950765   2 C  dxy              65     -0.822307   3 C  dxy       
+    88     -0.822307   4 C  dxy             100      0.311198   7 H  s         
+   103     -0.311198   8 H  s               106     -0.311198   9 H  s         
+   109      0.311198  10 H  s                57     -0.234505   3 C  px        
+    80      0.234505   4 C  px               66      0.213311   3 C  dxz       
 
- Vector   14  Occ=2.000000D+00  E=-3.773616D-01
-              MO Center=  2.0D-09, -1.0D-07, -2.8D-01, r^2= 3.7D+00
+ Vector   63  Occ=0.000000D+00  E= 1.131470D+00
+              MO Center= -3.6D-10, -3.3D-10,  1.6D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      0.189513   3 C  py               77      0.189513   4 C  py        
-    94      0.160591   5 H  s                97     -0.160591   6 H  s         
+    14      5.967027   1 O  s                36     -4.605589   2 C  pz        
+    33     -3.917360   2 C  s                13     -3.540681   1 O  pz        
+    37     -3.364904   2 C  s                10      2.791859   1 O  s         
+    40     -1.740688   2 C  pz               60      1.262082   3 C  s         
+    83      1.262082   4 C  s                58      0.958621   3 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.600960D-01
-              MO Center= -1.1D-09, -4.9D-09,  4.5D-01, r^2= 2.7D+00
+ Vector   64  Occ=0.000000D+00  E= 1.205063D+00
+              MO Center= -5.3D-11, -7.8D-09,  4.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.320360   1 O  px               11      0.276846   1 O  px        
-     3      0.218922   1 O  px               30      0.156966   2 C  px        
+    11      1.394277   1 O  px               43     -1.124820   2 C  dxz       
+    38      0.874106   2 C  px               15     -0.859196   1 O  px        
+    34     -0.849711   2 C  px               65     -0.657076   3 C  dxy       
+    88      0.657076   4 C  dxy              57      0.533969   3 C  px        
+    80      0.533969   4 C  px                7     -0.353400   1 O  px        
 
- Vector   16  Occ=2.000000D+00  E=-2.606909D-01
-              MO Center= -1.3D-10, -3.4D-09,  7.8D-01, r^2= 2.0D+00
+ Vector   65  Occ=0.000000D+00  E= 1.233371D+00
+              MO Center= -1.4D-11,  1.7D-08,  1.5D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.375366   1 O  py               12      0.360903   1 O  py        
-    60     -0.290232   3 C  s                83      0.290232   4 C  s         
-     4      0.260102   1 O  py               39      0.224684   2 C  py        
-    56     -0.190712   3 C  s                79      0.190712   4 C  s         
+    60     13.271522   3 C  s                83    -13.271522   4 C  s         
+    39     -9.962685   2 C  py               12     -2.629738   1 O  py        
+    16      2.585704   1 O  py               35      2.514824   2 C  py        
+    63      2.336522   3 C  pz               86     -2.336522   4 C  pz        
+    56     -2.163366   3 C  s                79      2.163366   4 C  s         
 
- Vector   17  Occ=0.000000D+00  E=-2.422973D-02
-              MO Center=  4.8D-09, -3.7D-09,  2.4D-01, r^2= 2.6D+00
+ Vector   66  Occ=0.000000D+00  E= 1.403582D+00
+              MO Center=  9.9D-11, -4.9D-08,  1.1D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.595790   2 C  px               38      0.477945   2 C  px        
-    30      0.360811   2 C  px               11     -0.325133   1 O  px        
-    15     -0.323913   1 O  px                7     -0.260582   1 O  px        
-    61     -0.249925   3 C  px               84     -0.249925   4 C  px        
-    26      0.238093   2 C  px                3     -0.179605   1 O  px        
+    37      5.708560   2 C  s                10      4.562929   1 O  s         
+    14     -3.126344   1 O  s                60     -2.334813   3 C  s         
+    83     -2.334813   4 C  s                 6     -1.607729   1 O  s         
+    33     -1.099831   2 C  s                36     -0.814837   2 C  pz        
+    13     -0.782517   1 O  pz               63     -0.615216   3 C  pz        
 
- Vector   18  Occ=0.000000D+00  E= 5.257902D-03
-              MO Center= -1.2D-08, -8.2D-08, -3.6D-01, r^2= 1.2D+01
+ Vector   67  Occ=0.000000D+00  E= 1.427407D+00
+              MO Center= -5.3D-10,  1.5D-08, -3.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      2.523285   3 C  s                83      2.523285   4 C  s         
-    37     -2.116717   2 C  s                40      1.154283   2 C  pz        
-    14     -0.960909   1 O  s                56     -0.316275   3 C  s         
-    79     -0.316275   4 C  s                95     -0.297739   5 H  s         
-    98     -0.297739   6 H  s                62     -0.259390   3 C  py        
+    35      4.334933   2 C  py               56     -3.299353   3 C  s         
+    79      3.299353   4 C  s                60      1.740526   3 C  s         
+    83     -1.740526   4 C  s                59     -1.356165   3 C  pz        
+    82      1.356165   4 C  pz               39     -0.856289   2 C  py        
+    12     -0.726181   1 O  py               69     -0.652049   3 C  dzz       
 
- Vector   19  Occ=0.000000D+00  E= 3.387424D-02
-              MO Center= -5.9D-09,  4.4D-08, -6.1D-01, r^2= 1.6D+01
+ Vector   68  Occ=0.000000D+00  E= 1.474696D+00
+              MO Center= -3.8D-10,  7.4D-09, -3.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      5.448480   3 C  s                83     -5.448480   4 C  s         
-    39     -3.734178   2 C  py               62     -2.025912   3 C  py        
-    85     -2.025912   4 C  py               63      0.934677   3 C  pz        
-    86     -0.934677   4 C  pz               16      0.333233   1 O  py        
-    95      0.288006   5 H  s                98     -0.288006   6 H  s         
+    37      6.332818   2 C  s                36      3.776968   2 C  pz        
+    60     -3.199694   3 C  s                83     -3.199694   4 C  s         
+    56      2.131641   3 C  s                79      2.131641   4 C  s         
+    33     -2.072404   2 C  s                10     -1.968786   1 O  s         
+    40     -1.701663   2 C  pz               14     -1.204789   1 O  s         
 
- Vector   20  Occ=0.000000D+00  E= 4.311355D-02
-              MO Center=  2.4D-08, -1.8D-07, -6.2D-02, r^2= 1.4D+01
+ Vector   69  Occ=0.000000D+00  E= 1.563114D+00
+              MO Center=  1.5D-09,  2.5D-07, -5.8D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      4.064668   2 C  s                60     -2.184989   3 C  s         
-    83     -2.184987   4 C  s                40     -1.923944   2 C  pz        
-    14      1.554023   1 O  s                62      0.909574   3 C  py        
-    85     -0.909573   4 C  py               63     -0.806241   3 C  pz        
-    86     -0.806241   4 C  pz               33     -0.365335   2 C  s         
+    66      1.101790   3 C  dxz              89     -1.101789   4 C  dxz       
+   100      0.937436   7 H  s               103     -0.937436   8 H  s         
+   106     -0.937436   9 H  s               109      0.937436  10 H  s         
+    57     -0.737706   3 C  px               80      0.737706   4 C  px        
+    65      0.705968   3 C  dxy              88      0.705968   4 C  dxy       
 
- Vector   21  Occ=0.000000D+00  E= 5.103466D-02
-              MO Center= -4.3D-08, -3.9D-07, -5.6D-01, r^2= 1.2D+01
+ Vector   70  Occ=0.000000D+00  E= 1.589203D+00
+              MO Center= -6.0D-09, -2.5D-07, -7.5D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      1.013258   3 C  px               84      1.013258   4 C  px        
-   101     -0.398107   7 H  s               104     -0.398107   8 H  s         
-   107      0.398107   9 H  s               110      0.398107  10 H  s         
-    38     -0.304236   2 C  px        
+    66      1.395973   3 C  dxz              89      1.395974   4 C  dxz       
+   100      1.118803   7 H  s               103      1.118803   8 H  s         
+   106     -1.118803   9 H  s               109     -1.118803  10 H  s         
+    57     -0.709466   3 C  px               80     -0.709467   4 C  px        
+   101     -0.638746   7 H  s               104     -0.638747   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 6.469735D-02
-              MO Center= -2.5D-08, -3.5D-07, -1.1D+00, r^2= 1.3D+01
+ Vector   71  Occ=0.000000D+00  E= 1.597184D+00
+              MO Center=  4.7D-09, -3.0D-06, -3.8D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      4.718660   2 C  s                60     -2.284291   3 C  s         
-    83     -2.284292   4 C  s                40     -1.918731   2 C  pz        
-    62      1.595889   3 C  py               85     -1.595889   4 C  py        
-    33      0.328778   2 C  s                14      0.320950   1 O  s         
-    63      0.288991   3 C  pz               86      0.288991   4 C  pz        
+    37      4.799125   2 C  s                60     -2.325267   3 C  s         
+    83     -2.325270   4 C  s                33      1.922612   2 C  s         
+    14     -1.829343   1 O  s                36      1.469676   2 C  pz        
+    10     -1.395771   1 O  s                94     -1.242108   5 H  s         
+    97     -1.242111   6 H  s                95      1.139283   5 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 6.949084D-02
-              MO Center=  1.5D-09,  4.4D-07, -5.3D-01, r^2= 1.4D+01
+ Vector   72  Occ=0.000000D+00  E= 1.599179D+00
+              MO Center= -1.5D-09,  3.0D-06, -5.6D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      5.202206   3 C  s                83     -5.202206   4 C  s         
-    39     -2.856503   2 C  py               62     -1.197604   3 C  py        
-    85     -1.197603   4 C  py               63     -0.676823   3 C  pz        
-    86      0.676822   4 C  pz              101     -0.441322   7 H  s         
-   104      0.441322   8 H  s               107     -0.441322   9 H  s         
+    60      1.593056   3 C  s                83     -1.593051   4 C  s         
+    39     -1.406937   2 C  py               94      1.352151   5 H  s         
+    97     -1.352148   6 H  s                68     -0.897597   3 C  dyz       
+    91     -0.897595   4 C  dyz              63      0.830457   3 C  pz        
+    86     -0.830456   4 C  pz               95     -0.833963   5 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 7.987062D-02
-              MO Center= -9.1D-08,  1.8D-07, -3.3D-01, r^2= 1.5D+01
+ Vector   73  Occ=0.000000D+00  E= 1.648635D+00
+              MO Center= -5.2D-10, -1.1D-09, -3.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      1.503388   3 C  px               84     -1.503388   4 C  px        
-   101     -0.422467   7 H  s               104      0.422468   8 H  s         
-   107      0.422468   9 H  s               110     -0.422468  10 H  s         
+    60      1.522752   3 C  s                83     -1.522752   4 C  s         
+    56     -1.167119   3 C  s                79      1.167119   4 C  s         
+    39     -0.915168   2 C  py               45      0.814612   2 C  dyz       
+    59     -0.800109   3 C  pz               82      0.800109   4 C  pz        
+    35      0.784934   2 C  py               68      0.779632   3 C  dyz       
 
- Vector   25  Occ=0.000000D+00  E= 8.608980D-02
-              MO Center=  5.4D-08,  4.1D-09,  7.2D-02, r^2= 1.2D+01
+ Vector   74  Occ=0.000000D+00  E= 1.728466D+00
+              MO Center= -2.3D-09,  1.3D-08, -1.4D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      3.932829   2 C  pz               37     -2.162461   2 C  s         
-    63     -1.334038   3 C  pz               86     -1.334038   4 C  pz        
-    14     -1.169198   1 O  s                60      0.941399   3 C  s         
-    83      0.941396   4 C  s                33      0.734263   2 C  s         
-    95      0.643776   5 H  s                98      0.643776   6 H  s         
+    43      1.362802   2 C  dxz              65     -1.069571   3 C  dxy       
+    88      1.069571   4 C  dxy              34     -0.756943   2 C  px        
+    57      0.563150   3 C  px               80      0.563150   4 C  px        
+    20     -0.244166   1 O  dxz               7     -0.139320   1 O  px        
+    26     -0.139977   2 C  px               15      0.135643   1 O  px        
 
- Vector   26  Occ=0.000000D+00  E= 9.950658D-02
-              MO Center= -8.6D-08,  1.4D-07,  1.7D-01, r^2= 1.3D+01
+ Vector   75  Occ=0.000000D+00  E= 1.731870D+00
+              MO Center=  4.5D-09,  8.5D-10, -2.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      3.364616   2 C  px               61     -1.610944   3 C  px        
-    84     -1.610944   4 C  px               34     -0.476830   2 C  px        
-    57      0.280077   3 C  px               80      0.280077   4 C  px        
-    15     -0.207574   1 O  px        
+    36     -4.048835   2 C  pz               10      3.728159   1 O  s         
+    33     -3.350159   2 C  s                14      2.679969   1 O  s         
+    37     -2.591731   2 C  s                13     -1.263914   1 O  pz        
+    58      1.087543   3 C  py               81     -1.087543   4 C  py        
+    17     -1.035389   1 O  pz               60      0.950256   3 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 1.026955D-01
-              MO Center=  5.3D-08, -4.9D-08, -2.3D-01, r^2= 1.1D+01
+ Vector   76  Occ=0.000000D+00  E= 1.804308D+00
+              MO Center= -9.2D-10, -1.3D-08, -3.5D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     29.904192   2 C  s                60    -14.655759   3 C  s         
-    83    -14.655759   4 C  s                40     -4.170554   2 C  pz        
-    62      3.871701   3 C  py               85     -3.871701   4 C  py        
-    63     -2.327006   3 C  pz               86     -2.327006   4 C  pz        
-    14     -1.739675   1 O  s                33      0.675170   2 C  s         
+    42      1.435341   2 C  dxy              66     -0.811720   3 C  dxz       
+    89      0.811720   4 C  dxz              65      0.679975   3 C  dxy       
+    88      0.679975   4 C  dxy             101      0.677892   7 H  s         
+   104     -0.677892   8 H  s               107     -0.677892   9 H  s         
+   110      0.677892  10 H  s               100     -0.664359   7 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 1.192256D-01
-              MO Center=  2.1D-09,  1.1D-07, -2.2D-01, r^2= 1.5D+01
+ Vector   77  Occ=0.000000D+00  E= 1.954617D+00
+              MO Center=  2.9D-10,  2.4D-09, -3.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      9.409469   2 C  py               60     -7.610348   3 C  s         
-    83      7.610350   4 C  s                63     -2.790046   3 C  pz        
-    86      2.790046   4 C  pz               16     -0.785068   1 O  py        
-    62     -0.649649   3 C  py               85     -0.649648   4 C  py        
-    35     -0.256469   2 C  py               56     -0.224929   3 C  s         
+    33      4.793878   2 C  s                37     -3.991262   2 C  s         
+    56     -1.871097   3 C  s                79     -1.871097   4 C  s         
+    60      1.678021   3 C  s                83      1.678021   4 C  s         
+    10     -1.138011   1 O  s                41     -1.111287   2 C  dxx       
+    58      0.783756   3 C  py               81     -0.783756   4 C  py        
 
- Vector   29  Occ=0.000000D+00  E= 1.310150D-01
-              MO Center=  8.3D-08,  7.5D-08, -2.1D-01, r^2= 1.6D+01
+ Vector   78  Occ=0.000000D+00  E= 2.016806D+00
+              MO Center=  5.9D-11,  3.6D-08, -6.1D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     33.879586   3 C  s                83    -33.879585   4 C  s         
-    39    -19.681051   2 C  py               62     -7.003454   3 C  py        
-    85     -7.003454   4 C  py               63      6.155947   3 C  pz        
-    86     -6.155947   4 C  pz               95     -1.104275   5 H  s         
-    98      1.104275   6 H  s                16      0.735709   1 O  py        
+    60      5.765614   3 C  s                83     -5.765614   4 C  s         
+    39     -3.349335   2 C  py               35     -2.114818   2 C  py        
+    56      1.811911   3 C  s                79     -1.811911   4 C  s         
+    45      1.714387   2 C  dyz              62     -0.919022   3 C  py        
+    85     -0.919022   4 C  py               58     -0.865591   3 C  py        
 
- Vector   30  Occ=0.000000D+00  E= 1.642064D-01
-              MO Center= -3.6D-08, -2.8D-07, -1.1D+00, r^2= 5.9D+00
+ Vector   79  Occ=0.000000D+00  E= 2.145980D+00
+              MO Center=  5.4D-10, -3.6D-08, -5.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   101      1.546981   7 H  s               104     -1.546981   8 H  s         
-   107     -1.546981   9 H  s               110      1.546981  10 H  s         
-    57     -1.035424   3 C  px               80      1.035425   4 C  px        
-    61     -0.618465   3 C  px               84      0.618465   4 C  px        
-   100      0.209813   7 H  s               103     -0.209813   8 H  s         
+    37      3.036030   2 C  s                60     -1.597852   3 C  s         
+    83     -1.597852   4 C  s                95      1.079222   5 H  s         
+    98      1.079222   6 H  s                94     -0.984278   5 H  s         
+    97     -0.984278   6 H  s                10     -0.861912   1 O  s         
+    44      0.813889   2 C  dyy              46     -0.783353   2 C  dzz       
 
- Vector   31  Occ=0.000000D+00  E= 1.722767D-01
-              MO Center= -3.0D-08,  3.4D-07, -9.7D-01, r^2= 9.0D+00
+ Vector   80  Occ=0.000000D+00  E= 2.429466D+00
+              MO Center=  1.7D-09, -5.0D-06, -1.9D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      2.978046   2 C  px               61     -2.021342   3 C  px        
-    84     -2.021341   4 C  px              101      1.730233   7 H  s         
-   104      1.730233   8 H  s               107     -1.730233   9 H  s         
-   110     -1.730233  10 H  s                57     -1.115859   3 C  px        
-    80     -1.115859   4 C  px               15     -0.744335   1 O  px        
+    60      3.879956   3 C  s                83     -3.879972   4 C  s         
+    39     -1.782998   2 C  py               95     -1.715982   5 H  s         
+    98      1.715986   6 H  s                35      1.705435   2 C  py        
+    94      1.551868   5 H  s                97     -1.551872   6 H  s         
+    56     -1.262804   3 C  s                79      1.262806   4 C  s         
 
- Vector   32  Occ=0.000000D+00  E= 1.958110D-01
-              MO Center=  2.0D-08, -1.3D-07,  7.7D-02, r^2= 1.1D+01
+ Vector   81  Occ=0.000000D+00  E= 2.432499D+00
+              MO Center= -2.1D-07,  5.2D-06, -9.6D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     36.525931   2 C  s                60    -18.116637   3 C  s         
-    83    -18.116634   4 C  s                40     -5.326129   2 C  pz        
-    62      3.914505   3 C  py               85     -3.914504   4 C  py        
-    63     -3.282147   3 C  pz               86     -3.282147   4 C  pz        
-    95      2.157474   5 H  s                98      2.157474   6 H  s         
+    37      5.231964   2 C  s                60     -3.518691   3 C  s         
+    83     -3.518671   4 C  s                33     -1.871804   2 C  s         
+   101      1.220892   7 H  s               104      1.220890   8 H  s         
+   107      1.220892   9 H  s               110      1.220890  10 H  s         
+   100     -1.160232   7 H  s               103     -1.160229   8 H  s         
 
- Vector   33  Occ=0.000000D+00  E= 2.088718D-01
-              MO Center= -1.4D-09,  1.2D-07,  2.6D-01, r^2= 1.1D+01
+ Vector   82  Occ=0.000000D+00  E= 2.445922D+00
+              MO Center=  2.1D-07,  6.8D-08, -9.4D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      6.305101   3 C  s                83     -6.305104   4 C  s         
-    39     -4.004858   2 C  py               95      2.571060   5 H  s         
-    98     -2.571060   6 H  s                62     -2.262900   3 C  py        
-    85     -2.262901   4 C  py               56     -0.900693   3 C  s         
-    79      0.900693   4 C  s                58     -0.884638   3 C  py        
+   101     -1.024372   7 H  s               104     -1.024372   8 H  s         
+   107      1.024371   9 H  s               110      1.024371  10 H  s         
+   100      0.960567   7 H  s               103      0.960567   8 H  s         
+   106     -0.960566   9 H  s               109     -0.960566  10 H  s         
+    53     -0.766522   3 C  px               76     -0.766522   4 C  px        
 
- Vector   34  Occ=0.000000D+00  E= 2.183204D-01
-              MO Center=  1.0D-08, -2.1D-07, -3.1D-01, r^2= 1.2D+01
+ Vector   83  Occ=0.000000D+00  E= 2.492956D+00
+              MO Center=  2.1D-08, -6.9D-08, -7.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     12.876289   2 C  s                60     -8.945082   3 C  s         
-    83     -8.945084   4 C  s                40     -2.905672   2 C  pz        
-    56     -2.189909   3 C  s                79     -2.189909   4 C  s         
-    33      1.744155   2 C  s               101      1.680435   7 H  s         
-   104      1.680435   8 H  s               107      1.680435   9 H  s         
+   101      0.872697   7 H  s               104     -0.872697   8 H  s         
+   107     -0.872697   9 H  s               110      0.872697  10 H  s         
+   100     -0.791440   7 H  s               103      0.791440   8 H  s         
+   106      0.791440   9 H  s               109     -0.791440  10 H  s         
+    53      0.733443   3 C  px               76     -0.733443   4 C  px        
 
- Vector   35  Occ=0.000000D+00  E= 2.324303D-01
-              MO Center= -3.7D-09, -5.7D-08, -6.5D-01, r^2= 7.0D+00
+ Vector   84  Occ=0.000000D+00  E= 2.510635D+00
+              MO Center= -1.7D-08, -2.9D-07, -1.0D+00, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     19.728089   2 C  s                60    -10.475108   3 C  s         
-    83    -10.475109   4 C  s                40     -3.253932   2 C  pz        
-    62      3.076216   3 C  py               85     -3.076216   4 C  py        
-    33     -3.019917   2 C  s                63     -1.520990   3 C  pz        
-    86     -1.520990   4 C  pz               58     -1.459889   3 C  py        
+    60      7.212561   3 C  s                83     -7.212562   4 C  s         
+    39     -2.457186   2 C  py               62     -1.853718   3 C  py        
+    85     -1.853718   4 C  py              101     -1.742139   7 H  s         
+   104      1.742139   8 H  s               107     -1.742139   9 H  s         
+   110      1.742139  10 H  s               100      1.261487   7 H  s         
 
- Vector   36  Occ=0.000000D+00  E= 2.461379D-01
-              MO Center= -1.8D-08,  2.9D-08,  8.8D-01, r^2= 8.6D+00
+ Vector   85  Occ=0.000000D+00  E= 2.627503D+00
+              MO Center=  2.7D-10,  8.2D-08, -2.3D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     14.630233   2 C  s                60     -5.533523   3 C  s         
-    83     -5.533525   4 C  s                40     -5.221897   2 C  pz        
-    14     -4.159660   1 O  s                17      3.591819   1 O  pz        
-    33      2.279344   2 C  s                62      1.396958   3 C  py        
-    85     -1.396959   4 C  py              101     -1.090904   7 H  s         
+    37      5.538155   2 C  s                60     -2.846674   3 C  s         
+    83     -2.846675   4 C  s                95      1.227592   5 H  s         
+    98      1.227592   6 H  s                94     -1.041860   5 H  s         
+    97     -1.041860   6 H  s                10      0.983328   1 O  s         
+    40     -0.908391   2 C  pz               93      0.735394   5 H  s         
 
- Vector   37  Occ=0.000000D+00  E= 2.646023D-01
-              MO Center=  3.8D-08,  8.5D-08, -1.1D+00, r^2= 1.1D+01
+ Vector   86  Occ=0.000000D+00  E= 2.675960D+00
+              MO Center= -3.8D-10,  1.6D-09,  1.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     19.591140   3 C  s                83    -19.591138   4 C  s         
-    39     -5.644113   2 C  py               62     -5.214833   3 C  py        
-    85     -5.214832   4 C  py              101     -3.085551   7 H  s         
-   104      3.085553   8 H  s               107     -3.085552   9 H  s         
-   110      3.085551  10 H  s                56      1.926181   3 C  s         
+    30      1.458118   2 C  px               26     -1.201479   2 C  px        
+    34     -0.857517   2 C  px               20     -0.454937   1 O  dxz       
+    43     -0.345276   2 C  dxz              66     -0.331747   3 C  dxz       
+    89     -0.331747   4 C  dxz              65      0.273494   3 C  dxy       
+    88     -0.273494   4 C  dxy              38      0.265775   2 C  px        
 
- Vector   38  Occ=0.000000D+00  E= 2.653782D-01
-              MO Center=  6.2D-08, -1.7D-09,  1.1D+00, r^2= 8.7D+00
+ Vector   87  Occ=0.000000D+00  E= 2.848123D+00
+              MO Center=  9.3D-10, -3.6D-09,  1.1D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      3.155384   2 C  px               15     -2.571669   1 O  px        
-    61     -0.725192   3 C  px               84     -0.725192   4 C  px        
-   101     -0.631221   7 H  s               104     -0.631212   8 H  s         
-   107      0.631212   9 H  s               110      0.631221  10 H  s         
-    11      0.585734   1 O  px               34      0.250363   2 C  px        
+    18      0.801786   1 O  dxx              21     -0.798412   1 O  dyy       
+    37     -0.390178   2 C  s                67      0.376226   3 C  dyy       
+    90      0.376226   4 C  dyy              32      0.306459   2 C  pz        
+    52     -0.304879   3 C  s                75     -0.304879   4 C  s         
+    56     -0.219097   3 C  s                79     -0.219097   4 C  s         
 
- Vector   39  Occ=0.000000D+00  E= 2.940814D-01
-              MO Center=  6.0D-11,  2.2D-07, -1.6D-01, r^2= 8.1D+00
+ Vector   88  Occ=0.000000D+00  E= 2.883137D+00
+              MO Center= -2.1D-09, -2.6D-10,  1.1D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     -9.022124   3 C  s                83      9.022125   4 C  s         
-    39      8.353346   2 C  py               35      2.803279   2 C  py        
-    56     -2.298564   3 C  s                79      2.298563   4 C  s         
-    16     -1.987013   1 O  py               63     -1.630075   3 C  pz        
-    86      1.630075   4 C  pz               59     -1.423887   3 C  pz        
+    19      1.639723   1 O  dxy              42     -0.510808   2 C  dxy       
+    66      0.346473   3 C  dxz              89     -0.346473   4 C  dxz       
+    99      0.229990   7 H  s               102     -0.229990   8 H  s         
+   105     -0.229990   9 H  s               108      0.229990  10 H  s         
+   100     -0.211472   7 H  s               103      0.211472   8 H  s         
 
- Vector   40  Occ=0.000000D+00  E= 2.978106D-01
-              MO Center= -1.2D-09, -1.7D-07,  1.3D+00, r^2= 9.2D+00
+ Vector   89  Occ=0.000000D+00  E= 2.883399D+00
+              MO Center=  1.7D-09, -7.9D-09, -1.6D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     10.164675   2 C  s                14     -5.929337   1 O  s         
-    60     -4.992274   3 C  s                83     -4.992273   4 C  s         
-    40      3.084509   2 C  pz              101      1.384650   7 H  s         
-   104      1.384649   8 H  s               107      1.384650   9 H  s         
-   110      1.384649  10 H  s                63     -1.315936   3 C  pz        
+    60      3.318929   3 C  s                83     -3.318929   4 C  s         
+    39     -1.669215   2 C  py               35     -1.253840   2 C  py        
+    31      0.928709   2 C  py               27     -0.904475   2 C  py        
+    62     -0.838720   3 C  py               85     -0.838720   4 C  py        
+    54     -0.572237   3 C  py               77     -0.572237   4 C  py        
 
- Vector   41  Occ=0.000000D+00  E= 3.563921D-01
-              MO Center=  2.3D-09, -6.0D-09,  1.2D+00, r^2= 8.3D+00
+ Vector   90  Occ=0.000000D+00  E= 2.970176D+00
+              MO Center=  7.7D-10,  1.2D-08, -2.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     29.255133   3 C  s                83    -29.255134   4 C  s         
-    39    -20.206987   2 C  py               62     -4.976707   3 C  py        
-    85     -4.976707   4 C  py               63      4.912715   3 C  pz        
-    86     -4.912715   4 C  pz               16      3.798830   1 O  py        
-    95     -1.060640   5 H  s                98      1.060640   6 H  s         
+    37      4.366537   2 C  s                33     -2.873626   2 C  s         
+    60     -2.063693   3 C  s                83     -2.063693   4 C  s         
+    41      1.137688   2 C  dxx              40     -1.105671   2 C  pz        
+    29     -1.056843   2 C  s                36      0.890268   2 C  pz        
+    46      0.894384   2 C  dzz              56      0.889776   3 C  s         
 
- Vector   42  Occ=0.000000D+00  E= 3.971962D-01
-              MO Center= -1.1D-08,  1.7D-07, -9.5D-01, r^2= 7.9D+00
+ Vector   91  Occ=0.000000D+00  E= 3.073811D+00
+              MO Center= -1.3D-09,  1.8D-08, -7.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      6.874845   2 C  s                60     -3.231087   3 C  s         
-    83     -3.231085   4 C  s                36     -1.930241   2 C  pz        
-    95      1.711746   5 H  s                98      1.711746   6 H  s         
-    14     -1.614324   1 O  s                56     -1.591220   3 C  s         
-    79     -1.591220   4 C  s                63     -1.360512   3 C  pz        
+    53      1.031149   3 C  px               76     -1.031149   4 C  px        
+    49     -0.784000   3 C  px               72      0.784000   4 C  px        
+    57     -0.576088   3 C  px               80      0.576088   4 C  px        
+    99     -0.531702   7 H  s               102      0.531702   8 H  s         
+   105      0.531702   9 H  s               108     -0.531702  10 H  s         
 
- Vector   43  Occ=0.000000D+00  E= 4.156595D-01
-              MO Center= -8.6D-09, -1.3D-07, -5.6D-01, r^2= 8.5D+00
+ Vector   92  Occ=0.000000D+00  E= 3.112464D+00
+              MO Center= -7.4D-10, -3.5D-08, -2.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   101      1.516873   7 H  s               104     -1.516873   8 H  s         
-   107     -1.516873   9 H  s               110      1.516873  10 H  s         
-    61     -1.292253   3 C  px               84      1.292253   4 C  px        
-   100     -0.842247   7 H  s               103      0.842247   8 H  s         
-   106      0.842247   9 H  s               109     -0.842247  10 H  s         
+    60      2.468758   3 C  s                83     -2.468759   4 C  s         
+    56     -1.681685   3 C  s                79      1.681685   4 C  s         
+    39     -1.485103   2 C  py               35      0.972345   2 C  py        
+    59     -0.764909   3 C  pz               82      0.764909   4 C  pz        
+    93     -0.719582   5 H  s                96      0.719583   6 H  s         
 
- Vector   44  Occ=0.000000D+00  E= 4.503721D-01
-              MO Center= -1.7D-08,  2.2D-09,  2.0D-01, r^2= 5.4D+00
+ Vector   93  Occ=0.000000D+00  E= 3.160544D+00
+              MO Center=  8.6D-09, -1.8D-08, -6.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     20.274603   2 C  s                60     -9.086138   3 C  s         
-    83     -9.086138   4 C  s                14     -8.057557   1 O  s         
-    36      5.445607   2 C  pz               33      3.613105   2 C  s         
-    40     -2.453666   2 C  pz               17      2.280966   1 O  pz        
-    10     -2.084225   1 O  s                95      2.000449   5 H  s         
+    53      0.984450   3 C  px               76      0.984450   4 C  px        
+    49     -0.738885   3 C  px               72     -0.738885   4 C  px        
+    57     -0.710026   3 C  px               80     -0.710026   4 C  px        
+    30     -0.586985   2 C  px               34      0.544069   2 C  px        
+    99     -0.532848   7 H  s               102     -0.532848   8 H  s         
 
- Vector   45  Occ=0.000000D+00  E= 4.622014D-01
-              MO Center=  2.8D-08,  1.4D-07, -4.8D-01, r^2= 6.3D+00
+ Vector   94  Occ=0.000000D+00  E= 3.177546D+00
+              MO Center= -5.3D-09,  1.3D-07, -4.0D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    57      1.204326   3 C  px               80      1.204326   4 C  px        
-    61     -0.924120   3 C  px               84     -0.924120   4 C  px        
-   100     -0.812871   7 H  s               103     -0.812871   8 H  s         
-   106      0.812871   9 H  s               109      0.812871  10 H  s         
-   101      0.765048   7 H  s               104      0.765047   8 H  s         
+    33      1.977842   2 C  s                14     -1.782425   1 O  s         
+    37      1.768270   2 C  s                36      1.365848   2 C  pz        
+    46     -0.984370   2 C  dzz              60     -0.841644   3 C  s         
+    83     -0.841644   4 C  s                55     -0.824355   3 C  pz        
+    78     -0.824355   4 C  pz               17      0.682858   1 O  pz        
 
- Vector   46  Occ=0.000000D+00  E= 4.838370D-01
-              MO Center=  1.3D-08, -2.7D-08, -7.6D-01, r^2= 7.2D+00
+ Vector   95  Occ=0.000000D+00  E= 3.207164D+00
+              MO Center= -1.8D-09, -1.7D-07, -4.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      7.811808   3 C  s                83     -7.811808   4 C  s         
-    39     -5.622971   2 C  py               63      2.593908   3 C  pz        
-    86     -2.593908   4 C  pz               95     -1.439480   5 H  s         
-    98      1.439480   6 H  s                59     -1.301884   3 C  pz        
-    82      1.301884   4 C  pz               56     -1.106602   3 C  s         
+    56      3.092829   3 C  s                79      3.092829   4 C  s         
+    37     -2.287045   2 C  s                60      1.550697   3 C  s         
+    83      1.550697   4 C  s                64     -1.015357   3 C  dxx       
+    87     -1.015357   4 C  dxx              14     -0.980702   1 O  s         
+    69     -0.970859   3 C  dzz              92     -0.970859   4 C  dzz       
 
- Vector   47  Occ=0.000000D+00  E= 5.151252D-01
-              MO Center= -1.1D-09, -4.2D-07, -7.2D-01, r^2= 6.1D+00
+ Vector   96  Occ=0.000000D+00  E= 3.268863D+00
+              MO Center= -1.1D-10,  2.2D-08,  3.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      4.596263   2 C  s                60     -2.570343   3 C  s         
-    83     -2.570347   4 C  s                40     -1.932844   2 C  pz        
-    58      0.801672   3 C  py               81     -0.801672   4 C  py        
-    59     -0.784447   3 C  pz               82     -0.784446   4 C  pz        
-   100     -0.553554   7 H  s               103     -0.553554   8 H  s         
+    33      2.573636   2 C  s                14     -1.502472   1 O  s         
+    37      1.469591   2 C  s                32     -1.407929   2 C  pz        
+    46     -1.332952   2 C  dzz              44     -0.942098   2 C  dyy       
+    29      0.859549   2 C  s                28      0.849400   2 C  pz        
+    56     -0.815493   3 C  s                79     -0.815495   4 C  s         
+
+ Vector   97  Occ=0.000000D+00  E= 3.282194D+00
+              MO Center=  2.8D-09,  3.7D-08, -8.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      4.680241   3 C  s                79     -4.680240   4 C  s         
+    35     -2.133465   2 C  py               60      1.289988   3 C  s         
+    83     -1.289988   4 C  s                64     -1.194129   3 C  dxx       
+    87      1.194128   4 C  dxx              69     -1.042869   3 C  dzz       
+    92      1.042869   4 C  dzz              58     -0.935054   3 C  py        
+
+ Vector   98  Occ=0.000000D+00  E= 3.362733D+00
+              MO Center= -1.8D-10, -8.6D-10,  1.0D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.749067   1 O  dxz              43      1.012450   2 C  dxz       
+    30      0.614411   2 C  px               11     -0.433037   1 O  px        
+    26     -0.329567   2 C  px               53      0.297259   3 C  px        
+    76      0.297259   4 C  px               15      0.236269   1 O  px        
+    66     -0.233400   3 C  dxz              89     -0.233400   4 C  dxz       
+
+ Vector   99  Occ=0.000000D+00  E= 3.521376D+00
+              MO Center=  1.8D-11, -5.1D-09,  9.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.752098   1 O  dyz              45      1.317254   2 C  dyz       
+    56     -1.318803   3 C  s                79      1.318803   4 C  s         
+    60      1.295525   3 C  s                83     -1.295525   4 C  s         
+    39     -1.053355   2 C  py               35      0.895224   2 C  py        
+    12     -0.687157   1 O  py               58      0.515784   3 C  py        
+
+ Vector  100  Occ=0.000000D+00  E= 3.775282D+00
+              MO Center=  1.6D-10,  7.3D-11,  9.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.733416   1 O  s                13     -1.879087   1 O  pz        
+    46     -1.529051   2 C  dzz              36     -1.479933   2 C  pz        
+    23      1.038137   1 O  dzz              44     -0.980567   2 C  dyy       
+    33     -0.960661   2 C  s                14      0.750351   1 O  s         
+    54     -0.738616   3 C  py               77      0.738616   4 C  py        
+
+ Vector  101  Occ=0.000000D+00  E= 4.080064D+00
+              MO Center= -1.5D-10,  3.7D-08, -2.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      2.919123   2 C  py               45     -2.229356   2 C  dyz       
+    54      1.455674   3 C  py               77      1.455674   4 C  py        
+    60      1.437675   3 C  s                83     -1.437675   4 C  s         
+    68      1.262497   3 C  dyz              91      1.262497   4 C  dyz       
+    27     -1.088624   2 C  py               39     -0.966292   2 C  py        
+
+ Vector  102  Occ=0.000000D+00  E= 4.088038D+00
+              MO Center=  4.5D-10, -3.7D-08,  2.7D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      2.675369   2 C  pz               37     -2.059346   2 C  s         
+    44     -1.626802   2 C  dyy              10     -1.385552   1 O  s         
+    54     -1.148645   3 C  py               77      1.148645   4 C  py        
+    13      1.071480   1 O  pz               33      1.015133   2 C  s         
+    60      0.926302   3 C  s                83      0.926302   4 C  s         
+
+ Vector  103  Occ=0.000000D+00  E= 5.036353D+00
+              MO Center=  2.4D-11, -1.1D-12,  1.4D+00, r^2= 6.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.593949   1 O  px                3     -1.281561   1 O  px        
+    11     -1.041223   1 O  px               38     -0.677496   2 C  px        
+    15      0.611606   1 O  px               34      0.305329   2 C  px        
+    61      0.241758   3 C  px               84      0.241758   4 C  px        
+    43     -0.177310   2 C  dxz              57     -0.150828   3 C  px        
+
+ Vector  104  Occ=0.000000D+00  E= 5.162370D+00
+              MO Center= -5.6D-13, -8.7D-10,  1.4D+00, r^2= 6.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      4.989008   3 C  s                83     -4.989008   4 C  s         
+    39     -3.717237   2 C  py                8      1.673276   1 O  py        
+    12     -1.321142   1 O  py                4     -1.285703   1 O  py        
+    35      1.127582   2 C  py               16      0.972597   1 O  py        
+    63      0.854186   3 C  pz               86     -0.854186   4 C  pz        
+
+ Vector  105  Occ=0.000000D+00  E= 5.621987D+00
+              MO Center= -1.2D-11,  6.0D-10,  1.5D+00, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      2.003308   1 O  pz               10     -2.011428   1 O  s         
+    14      1.936910   1 O  s                37     -1.912152   2 C  s         
+    32      1.348575   2 C  pz                5     -1.182896   1 O  pz        
+     6     -0.968274   1 O  s                46      0.920423   2 C  dzz       
+    21      0.783955   1 O  dyy              18      0.743706   1 O  dxx       
+
+ Vector  106  Occ=0.000000D+00  E= 6.541653D+00
+              MO Center=  4.0D-12,  6.2D-10,  1.1D+00, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.110743   1 O  s                23     -1.925544   1 O  dzz       
+    10      1.792371   1 O  s                18     -1.441876   1 O  dxx       
+    21     -1.396944   1 O  dyy              36     -1.300130   2 C  pz        
+     9      1.218140   1 O  pz               32      1.187145   2 C  pz        
+    46      0.817966   2 C  dzz              33     -0.784308   2 C  s         
+
+ Vector  107  Occ=0.000000D+00  E= 2.654585D+01
+              MO Center=  8.9D-13,  1.1D-09,  1.9D-01, r^2= 1.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.592375   2 C  s                24     -2.115780   2 C  s         
+    33     -1.285058   2 C  s                29     -1.096939   2 C  s         
+    37      0.911362   2 C  s                44      0.801729   2 C  dyy       
+    46      0.717257   2 C  dzz              41      0.674338   2 C  dxx       
+    60     -0.487146   3 C  s                83     -0.487146   4 C  s         
+
+ Vector  108  Occ=0.000000D+00  E= 2.656712D+01
+              MO Center=  7.8D-14,  7.3D-07, -6.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.828603   3 C  s                71     -1.828602   4 C  s         
+    47     -1.496353   3 C  s                70      1.496352   4 C  s         
+    56     -1.305302   3 C  s                79      1.305301   4 C  s         
+    52     -0.727689   3 C  s                75      0.727688   4 C  s         
+    60     -0.614196   3 C  s                83      0.614196   4 C  s         
+
+ Vector  109  Occ=0.000000D+00  E= 2.656777D+01
+              MO Center=  1.1D-12, -7.3D-07, -6.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.825966   3 C  s                71      1.825967   4 C  s         
+    47     -1.494549   3 C  s                70     -1.494549   4 C  s         
+    37      1.237573   2 C  s                56     -0.910791   3 C  s         
+    79     -0.910791   4 C  s                60     -0.797986   3 C  s         
+    83     -0.797986   4 C  s                52     -0.780143   3 C  s         
+
+ Vector  110  Occ=0.000000D+00  E= 5.541274D+01
+              MO Center=  8.7D-16,  4.2D-12,  1.4D+00, r^2= 7.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      2.722625   1 O  s                 1     -2.323592   1 O  s         
+     6     -1.079033   1 O  s                10     -0.674687   1 O  s         
+    23      0.628241   1 O  dzz              18      0.585985   1 O  dxx       
+    21      0.582068   1 O  dyy              36      0.330846   2 C  pz        
+    33      0.206535   2 C  s                37     -0.198711   2 C  s         
 
 
  center of mass
@@ -1092,18 +1775,18 @@ File balance: exchanges=     3  moved=    46  time=   0.0
 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000    -16.000000    -16.000000     32.000000
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.632201     -0.910474     -0.910474      0.188746
+     1   0 0 1     -1.625633     -0.907189     -0.907189      0.188746
 
-     2   2 0 0    -18.061625    -14.541834    -14.541834     11.022043
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   2 0 0    -18.062619    -14.542331    -14.542331     11.022043
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0    -17.823665    -73.883013    -73.883013    129.942360
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2    -22.206460    -58.852272    -58.852272     95.498085
+     2   0 2 0    -17.801016    -73.871688    -73.871688    129.942360
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2    -22.200893    -58.849489    -58.849489     95.498085
 
 
  Parallel integral file used     266 records with       0 large values
@@ -1114,18 +1797,18 @@ File balance: exchanges=     3  moved=    46  time=   0.0
 
             General Information
             -------------------
-           No. of orbitals :   220
-            Alpha orbitals :   110
-             Beta orbitals :   110
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :   110
+           No. of orbitals :     220
+            Alpha orbitals :     110
+             Beta orbitals :     110
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :     110
         Use of symmetry is : off
       Symmetry adaption is : off
-         Schwarz screening : 0.10D-07
+         Schwarz screening :  0.10D-07
 
               XC Information
               --------------
@@ -1140,17 +1823,17 @@ File balance: exchanges=     3  moved=    46  time=   0.0
              -----------------
           Calculation type : TDDFT             
          Wavefunction type : Restricted singlets
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-              No. of roots :    10
-          Max subspacesize :  6000
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :      32
+           Alpha electrons :      16
+            Beta electrons :      16
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
+        Davidson threshold :  0.10D-03
 
  solvent parameters
  solvname_short: acetntrl
@@ -1213,16 +1896,16 @@ File balance: exchanges=     3  moved=    46  time=   0.0
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
-    1    1   16   17 a        -0.261    -0.024     6.434
-    2    1   16   18 a        -0.261     0.005     7.237
-    3    1   16   19 a        -0.261     0.034     8.016
-    4    1   16   20 a        -0.261     0.043     8.267
+    1    1   16   17 a        -0.261    -0.025     6.431
+    2    1   16   18 a        -0.261     0.005     7.238
+    3    1   16   19 a        -0.261     0.034     8.019
+    4    1   16   20 a        -0.261     0.043     8.271
     5    1   16   21 a        -0.261     0.051     8.482
     6    1   16   22 a        -0.261     0.065     8.854
-    7    1   16   23 a        -0.261     0.069     8.985
-    8    1   15   17 a        -0.360    -0.024     9.139
-    9    1   16   24 a        -0.261     0.080     9.267
-   10    1   16   25 a        -0.261     0.086     9.436
+    7    1   16   23 a        -0.261     0.069     8.988
+    8    1   15   17 a        -0.360    -0.025     9.137
+    9    1   16   24 a        -0.261     0.080     9.270
+   10    1   16   25 a        -0.261     0.086     9.434
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -1230,135 +1913,166 @@ File balance: exchanges=     3  moved=    46  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.52E+00   0.10+100       55.6
-    2     30       0     0.15E+00   0.53E-01      107.3
-    3     50       0     0.86E-01   0.27E-01      106.8
-    4     70       0     0.12E-01   0.99E-02      107.6
-    5     90       1     0.28E-02   0.15E-03      108.7
-    6    108       3     0.98E-03   0.43E-05       97.1
-    7    122       8     0.41E-03   0.34E-06       76.1
-    8    126       9     0.14E-03   0.60E-07       27.3
-    9    128      10     0.95E-04   0.53E-08       15.7
+    1     10       0     0.52E+00   0.10+100       32.9
+    2     30       0     0.15E+00   0.53E-01       58.7
+    3     50       0     0.86E-01   0.27E-01       59.8
+    4     70       0     0.11E-01   0.10E-01       57.1
+    5     90       1     0.28E-02   0.15E-03       57.1
+    6    108       3     0.98E-03   0.43E-05       55.1
+    7    122       8     0.41E-03   0.33E-06       42.4
+    8    126       9     0.14E-03   0.59E-07       17.7
+    9    128      10     0.96E-04   0.53E-08       13.6
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
 
-  Ground state a        -193.222902399641 a.u.
+  Ground state a        -193.222788435540 a.u.
 
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.168228459 a.u.                4.5777 eV 
+  Root   1 singlet a              0.168070296 a.u.                4.5734 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.76201  XZ  0.00000
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.76138  XZ -0.00000
      Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000147
+     Magnetic Dipole                               0.0000022097
+     Total Oscillator Strength                     0.0000022244
 
-     Occ.   16  a   ---  Virt.   17  a    0.99590 X
-     Occ.   16  a   ---  Virt.   21  a    0.06335 X
+     Occ.   16  a   ---  Virt.   17  a    0.99592 X
+     Occ.   16  a   ---  Virt.   21  a    0.06317 X
   ----------------------------------------------------------------------------
-  Root   2 singlet a              0.232204605 a.u.                6.3186 eV 
+  Root   2 singlet a              0.232251906 a.u.                6.3199 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.56607   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -0.23256  ZZ  0.00000
-     Dipole Oscillator Strength                         0.04961
-
-     Occ.   16  a   ---  Virt.   18  a    0.99010 X
-     Occ.   16  a   ---  Virt.   20  a   -0.12721 X
+     Transition Moments    X  0.00000   Y  0.56426   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.22322  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0492984585
+     Electric Quadrupole                           0.0000000033
+     Magnetic Dipole                               0.0000005184
+     Total Oscillator Strength                     0.0492989802
+
+     Occ.   16  a   ---  Virt.   18  a   -0.99015 X
+     Occ.   16  a   ---  Virt.   20  a    0.12674 X
   ----------------------------------------------------------------------------
-  Root   3 singlet a              0.267554177 a.u.                7.2805 eV 
+  Root   3 singlet a              0.267669954 a.u.                7.2837 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.03525
-     Transition Moments   XX  0.43547  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  2.40281  YZ  0.00000  ZZ  1.04604
-     Dipole Oscillator Strength                         0.00022
-
-     Occ.   15  a   ---  Virt.   17  a    0.14240 X
-     Occ.   16  a   ---  Virt.   19  a    0.98311 X
-     Occ.   16  a   ---  Virt.   23  a    0.09435 X
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.03406
+     Transition Moments   XX  0.43513  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  2.39944  YZ -0.00000  ZZ  1.04640
+     Dipole Oscillator Strength                    0.0002069835
+     Electric Quadrupole                           0.0000001032
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0002070867
+
+     Occ.   15  a   ---  Virt.   17  a    0.14282 X
+     Occ.   16  a   ---  Virt.   19  a    0.98309 X
+     Occ.   16  a   ---  Virt.   23  a    0.09395 X
   ----------------------------------------------------------------------------
-  Root   4 singlet a              0.270954052 a.u.                7.3730 eV 
+  Root   4 singlet a              0.271090997 a.u.                7.3768 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.05462   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -2.36345  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00054
-
-     Occ.   16  a   ---  Virt.   18  a   -0.12650 X
-     Occ.   16  a   ---  Virt.   20  a   -0.98700 X
-     Occ.   16  a   ---  Virt.   25  a    0.08077 X
+     Transition Moments    X  0.00000   Y  0.05135   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -2.36157  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0004765555
+     Electric Quadrupole                           0.0000005917
+     Magnetic Dipole                               0.0000001414
+     Total Oscillator Strength                     0.0004772886
+
+     Occ.   16  a   ---  Virt.   18  a   -0.12602 X
+     Occ.   16  a   ---  Virt.   20  a   -0.98702 X
+     Occ.   16  a   ---  Virt.   25  a    0.08112 X
   ----------------------------------------------------------------------------
-  Root   5 singlet a              0.278777249 a.u.                7.5859 eV 
+  Root   5 singlet a              0.278765871 a.u.                7.5856 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  1.03417  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.   16  a   ---  Virt.   17  a    0.06161 X
-     Occ.   16  a   ---  Virt.   21  a   -0.99225 X
-     Occ.   16  a   ---  Virt.   26  a   -0.09636 X
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  1.03346  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000001232
+     Magnetic Dipole                               0.0000000015
+     Total Oscillator Strength                     0.0000001247
+
+     Occ.   16  a   ---  Virt.   17  a    0.06146 X
+     Occ.   16  a   ---  Virt.   21  a   -0.99232 X
+     Occ.   16  a   ---  Virt.   26  a   -0.09568 X
   ----------------------------------------------------------------------------
-  Root   6 singlet a              0.295818733 a.u.                8.0496 eV 
+  Root   6 singlet a              0.295794334 a.u.                8.0490 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.51103   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -0.31007  ZZ  0.00000
-     Dipole Oscillator Strength                         0.05150
-
-     Occ.   13  a   ---  Virt.   17  a   -0.05647 X
-     Occ.   16  a   ---  Virt.   22  a   -0.98530 X
-     Occ.   16  a   ---  Virt.   25  a   -0.11079 X
-     Occ.   16  a   ---  Virt.   27  a    0.09780 X
+     Transition Moments    X -0.00000   Y -0.51316   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.32119  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0519290167
+     Electric Quadrupole                           0.0000000142
+     Magnetic Dipole                               0.0000001898
+     Total Oscillator Strength                     0.0519292208
+
+     Occ.   13  a   ---  Virt.   17  a    0.05673 X
+     Occ.   16  a   ---  Virt.   22  a    0.98514 X
+     Occ.   16  a   ---  Virt.   25  a    0.11258 X
+     Occ.   16  a   ---  Virt.   27  a   -0.09712 X
   ----------------------------------------------------------------------------
-  Root   7 singlet a              0.299037391 a.u.                8.1372 eV 
+  Root   7 singlet a              0.299167748 a.u.                8.1408 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.64825
-     Transition Moments   XX -0.06067  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.61463  YZ  0.00000  ZZ  0.05937
-     Dipole Oscillator Strength                         0.08378
-
-     Occ.   16  a   ---  Virt.   19  a    0.09032 X
-     Occ.   16  a   ---  Virt.   23  a   -0.99014 X
-     Occ.   16  a   ---  Virt.   28  a    0.06472 X
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.64753
+     Transition Moments   XX -0.06153  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.60729  YZ -0.00000  ZZ  0.06039
+     Dipole Oscillator Strength                    0.0836258163
+     Electric Quadrupole                           0.0000000181
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0836258343
+
+     Occ.   16  a   ---  Virt.   19  a    0.08988 X
+     Occ.   16  a   ---  Virt.   23  a   -0.99016 X
+     Occ.   16  a   ---  Virt.   28  a    0.06463 X
   ----------------------------------------------------------------------------
-  Root   8 singlet a              0.300761878 a.u.                8.1842 eV 
+  Root   8 singlet a              0.300703860 a.u.                8.1826 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.04732  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.    9  a   ---  Virt.   17  a    0.10717 X
-     Occ.   14  a   ---  Virt.   17  a    0.99225 X
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.04641  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000003
+     Magnetic Dipole                               0.0000003783
+     Total Oscillator Strength                     0.0000003786
+
+     Occ.    9  a   ---  Virt.   17  a    0.10713 X
+     Occ.   14  a   ---  Virt.   17  a    0.99226 X
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.310814323 a.u.                8.4577 eV 
+  Root   9 singlet a              0.310908045 a.u.                8.4602 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.31449   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00856
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.02049
-
-     Occ.   16  a   ---  Virt.   24  a   -0.99944 X
+     Transition Moments    X -0.31434   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00744
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0204806934
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000602
+     Total Oscillator Strength                     0.0204807536
+
+     Occ.   16  a   ---  Virt.   24  a    0.99943 X
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.311739886 a.u.                8.4829 eV 
+  Root  10 singlet a              0.311648221 a.u.                8.4804 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.19104   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -0.03963  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00758
-
-     Occ.   13  a   ---  Virt.   17  a    0.05896 X
-     Occ.   16  a   ---  Virt.   20  a    0.07555 X
-     Occ.   16  a   ---  Virt.   22  a   -0.12657 X
-     Occ.   16  a   ---  Virt.   25  a    0.97547 X
-     Occ.   16  a   ---  Virt.   27  a   -0.13927 X
+     Transition Moments    X -0.00000   Y -0.18929   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.05575  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0074443214
+     Electric Quadrupole                           0.0000000005
+     Magnetic Dipole                               0.0000000723
+     Total Oscillator Strength                     0.0074443943
+
+     Occ.   13  a   ---  Virt.   17  a    0.05714 X
+     Occ.   16  a   ---  Virt.   20  a    0.07591 X
+     Occ.   16  a   ---  Virt.   22  a   -0.12809 X
+     Occ.   16  a   ---  Virt.   25  a    0.97554 X
+     Occ.   16  a   ---  Virt.   27  a   -0.13802 X
 
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -193.222902399641
-        Excitation energy =      0.168228459165
-     Excited state energy =   -193.054673940476
+      Ground state energy =   -193.222788435540
+        Excitation energy =      0.168070295671
+     Excited state energy =   -193.054718139869
 
+  stored tddft:energy   -193.05471813986881     
  fn_civecs: ./ActnAcntrl_VEMExc_TDB3LYP.civecs_singlet                                                                                                                                                                                                                     
 
   CI vectors are stored in ./ActnAcntrl_VEMExc_TDB3LYP.cive
@@ -1422,9 +2136,10 @@ File balance: exchanges=     3  moved=    46  time=   0.0
  Number of Singlet roots   1
  Singlet roots    1
 
- Start at time  cpu:      734.5s  wall:      931.9s
+ Start at time  cpu:      413.2s  wall:      413.2s
 
-TDDFT Energy Check(  1) =       0.16822845910636
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.16807029563694
 
 
 Iterative solution of linear equations
@@ -1433,25 +2148,43 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time    996.3
+        Start time    461.3
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    5.65D-01    1009.0
-     2      2    2.15D-02    1021.9
-     3      3    4.52D-03    1034.2
-     4      4    6.38D-04    1046.4
-     5      5    1.10D-04    1058.5
-     6      6    5.59D-05    1070.3
-     7      7    1.18D-05    1082.1
-     8      8    1.96D-06    1093.7
-     Dipole Moment    X  0.00000   Y  0.00000   Z -1.37551
+     1      1    5.66D-01     471.3
+     2      2    2.15D-02     482.4
+     3      3    4.52D-03     491.9
+     4      4    6.38D-04     501.1
+     5      5    1.10D-04     511.7
+     6      6    5.60D-05     521.3
+     7      7    1.18D-05     530.2
+     8      8    1.96D-06     539.2
 
-     No. of electrons (tr(P*S)):     0.3200000E+02
+     Multipole analysis of the density
+     ---------------------------------
 
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
 
-                          COSMO-VEM solvation results
+     1   1 0 0      0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -1.180487
+
+     2   2 0 0    -19.255049
+     2   1 1 0     -0.000000
+     2   1 0 1     -0.000000
+     2   0 2 0    -17.137809
+     2   0 1 1     -0.000000
+     2   0 0 2    -21.228350
+
+
+     No. of electrons (tr(P*S)):     0.3200000E+02
+
+
+                          COSMO-VEM solvation results
                           ---------------------------
  Reference for the VEM model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.;
@@ -1459,18 +2192,18 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #1
- (1)          GS equilibrium total free energy =      -193.2217014163
- (2)               GS polarization free energy =        -0.0112179129 (   -0.3053 eV)
- (3)                 GSRF ES total free energy =      -193.0534729572
- (4)          GSRF ES polarization free energy =        -0.0052477100 (   -0.1428 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.1682284592 (    4.5777 eV)
- (6)                cGSRF ES total free energy =      -193.0542490193
- (7)         cGSRF ES polarization free energy =        -0.0060237721 (   -0.1639 eV)
- (8)        fast polarization component of (7) =        -0.0031870250 (   -0.0867 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0007760621 (   -0.0211 eV)
- (10)        cGSRF excitation energy (6) - (1) =         0.1674523971 (    4.5566 eV)
-
- TDDFT Gradient time  cpu:      229.7s  wall:      284.7s
+ (1)          GS equilibrium total free energy =      -193.2215874522
+ (2)               GS polarization free energy =        -0.0110327051 (   -0.3002 eV)
+ (3)                 GSRF ES total free energy =      -193.0535171566
+ (4)          GSRF ES polarization free energy =        -0.0052225508 (   -0.1421 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1680702957 (    4.5734 eV)
+ (6)                cGSRF ES total free energy =      -193.0542636077
+ (7)         cGSRF ES polarization free energy =        -0.0059690020 (   -0.1624 eV)
+ (8)        fast polarization component of (7) =        -0.0031458552 (   -0.0856 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0007464512 (   -0.0203 eV)
+ (10)        cGSRF excitation energy (6) - (1) =         0.1673238445 (    4.5531 eV)
+
+ TDDFT Gradient time  cpu:      196.4s  wall:      196.4s
 
                                  NWChem DFT Module
                                  -----------------
@@ -1505,29 +2238,10 @@ Iterative solution of linear equations
           ---------------
           -cosmo- solvent
           ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  35.69
- charge screening approach     =   2
  screen = (eps-1)/(eps    )    =   0.97198
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.000
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  2.168
-    2  6.000  1.850
-    3  6.000  1.850
-    4  6.000  1.850
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
-    8  1.000  1.200
-    9  1.000  1.200
-   10  1.000  1.200
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -1560,6 +2274,24 @@ Iterative solution of linear equations
  number of -cosmo- surface points =      528
  molecular surface =    112.789 angstrom**2
  molecular volume  =     65.683 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  2.168
+    2  6.000  1.850
+    3  6.000  1.850
+    4  6.000  1.850
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
+    8  1.000  1.200
+    9  1.000  1.200
+   10  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -1579,12 +2311,12 @@ Iterative solution of linear equations
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:   110
                      number of shells:    58
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -1614,478 +2346,1162 @@ Iterative solution of linear equations
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
 
  Loading old vectors from job with title :
 
 
 
-   Time after variat. SCF:    964.3
-   Time prior to 1st pass:    964.3
+   Time after variat. SCF:    609.6
+   Time prior to 1st pass:    609.6
 
  Integral file          = ./ActnAcntrl_VEMExc_TDB3LYP.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =    146        Max. records in file   =  16981
+ Max. records in memory =    147        Max. records in file   = 120073
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 1.290D+06 #integrals = 1.151D+07 #direct =  0.0% #cached =100.0%
 
 
-File balance: exchanges=     3  moved=    47  time=   0.0
+File balance: exchanges=     3  moved=    42  time=   0.0
 
 
  Grid_pts file          = ./ActnAcntrl_VEMExc_TDB3LYP.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     20        Max. recs in file   =     90564
+ Max. records in memory =     20        Max. recs in file   =    640344
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        3.28             3284650
+           Heap Space remaining (MW):        3.22             3219116
           Stack Space remaining (MW):       13.11            13106348
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0          1   -193.2215305358 -3.12D+02  0.00D+00             969.2
- d= 0,ls=0.0          2   -193.2215305358  1.14D-13  0.00D+00             971.8
+ d= 0,ls=0.0          1   -193.2214531604 -3.12D+02  0.00D+00             611.7
+ d= 0,ls=0.0          2   -193.2214531604  0.00D+00  0.00D+00             612.7
 
 
-         Total DFT energy =     -193.221530535806
-      One electron energy =     -496.882552445140
-           Coulomb energy =      211.657554581399
-    Exchange-Corr. energy =      -27.093452015428
+         Total DFT energy =     -193.221453160443
+      One electron energy =     -496.894688220804
+           Coulomb energy =      211.661553345703
+    Exchange-Corr. energy =      -27.093559499246
  Nuclear repulsion energy =      119.234410856353
 
- Numeric. integr. density =       32.000017822587
+             COSMO energy =       -0.129169642448
 
-     Total iterative time =      7.5s
+ Numeric. integr. density =       32.000017868232
+
+     Total iterative time =      3.1s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    4  Occ=2.000000D+00  E=-1.017415D+01
-              MO Center= -2.1D-13, -8.4D-05, -6.1D-01, r^2= 1.7D+00
+ Vector    1  Occ=2.000000D+00  E=-1.912198D+01
+              MO Center= -1.6D-14, -2.5D-13,  1.4D+00, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.551759   1 O  s                 2      0.466304   1 O  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.027406D+01
+              MO Center= -1.8D-14,  2.5D-11,  1.9D-01, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.563670   2 C  s                25      0.459535   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.017433D+01
+              MO Center= -2.8D-13,  1.3D-04, -6.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.398560   3 C  s                70     -0.398522   4 C  s         
+    48      0.324844   3 C  s                71     -0.324812   4 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.017433D+01
+              MO Center= -3.1D-13, -1.3D-04, -6.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.398519   3 C  s                70      0.398558   4 C  s         
+    48      0.324825   3 C  s                71      0.324857   4 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-1.055700D+00
+              MO Center= -5.2D-13,  3.1D-10,  1.0D+00, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.488582   1 O  s                10      0.345745   1 O  s         
+    29      0.265233   2 C  s                 2     -0.170699   1 O  s         
+    32      0.111678   2 C  pz                9     -0.110445   1 O  pz        
+     1     -0.106214   1 O  s                25     -0.101485   2 C  s         
+    28      0.088726   2 C  pz               33      0.080963   2 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-7.692372D-01
+              MO Center= -2.4D-10,  5.5D-09, -4.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.281251   3 C  s                75      0.281251   4 C  s         
+    29      0.220381   2 C  s                56      0.177351   3 C  s         
+    79      0.177351   4 C  s                 6     -0.170891   1 O  s         
+    10     -0.143634   1 O  s                37     -0.132460   2 C  s         
+    32     -0.118627   2 C  pz               33      0.112842   2 C  s         
+
+ Vector    7  Occ=2.000000D+00  E=-7.097476D-01
+              MO Center= -8.5D-10, -6.1D-09, -5.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.322037   3 C  s                75     -0.322037   4 C  s         
+    56      0.237507   3 C  s                79     -0.237507   4 C  s         
+    31      0.135544   2 C  py               48     -0.119772   3 C  s         
+    71      0.119772   4 C  s                27      0.084433   2 C  py        
+    47     -0.077404   3 C  s                70      0.077404   4 C  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.364560D-01
+              MO Center=  4.2D-10,  9.4D-09,  4.4D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.356275   2 C  s                33      0.291700   2 C  s         
+    10     -0.266763   1 O  s                 6     -0.214843   1 O  s         
+     9     -0.153914   1 O  pz               56     -0.144576   3 C  s         
+    79     -0.144576   4 C  s                54     -0.131201   3 C  py        
+    77      0.131201   4 C  py               25     -0.121641   2 C  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.647729D-01
+              MO Center=  5.9D-10, -3.5D-08, -1.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      0.333740   3 C  s                83     -0.333740   4 C  s         
+    31     -0.219833   2 C  py               39     -0.199570   2 C  py        
+     8     -0.191641   1 O  py               55     -0.167345   3 C  pz        
+    78      0.167345   4 C  pz               27     -0.155685   2 C  py        
+    12     -0.144567   1 O  py               35     -0.141898   2 C  py        
+
+ Vector   10  Occ=2.000000D+00  E=-4.609148D-01
+              MO Center= -1.9D-08,  5.6D-09, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.192651   2 C  px               53      0.179467   3 C  px        
+    76      0.179467   4 C  px                7      0.162751   1 O  px        
+    11      0.127963   1 O  px               26      0.122391   2 C  px        
+    57      0.120050   3 C  px               80      0.120050   4 C  px        
+    49      0.112284   3 C  px               72      0.112284   4 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.574922D-01
+              MO Center=  1.9D-08,  2.6D-08,  4.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.270883   1 O  s                 9      0.242566   1 O  pz        
+    32     -0.196734   2 C  pz                6      0.173949   1 O  s         
+     5      0.170609   1 O  pz               13      0.147936   1 O  pz        
+    54     -0.144164   3 C  py               77      0.144164   4 C  py        
+    28     -0.139641   2 C  pz               36     -0.120221   2 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-4.005320D-01
+              MO Center=  4.9D-10,  9.9D-08, -1.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.201639   1 O  pz               55      0.191841   3 C  pz        
+    78      0.191841   4 C  pz               32     -0.157648   2 C  pz        
+    59      0.149011   3 C  pz               82      0.149011   4 C  pz        
+     5      0.143917   1 O  pz               10      0.129034   1 O  s         
+    13      0.128042   1 O  pz               51      0.124844   3 C  pz        
+
+ Vector   13  Occ=2.000000D+00  E=-4.000255D-01
+              MO Center= -1.8D-09,  9.4D-10, -9.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53      0.232525   3 C  px               76     -0.232525   4 C  px        
+    57      0.171235   3 C  px               80     -0.171235   4 C  px        
+    49      0.147369   3 C  px               72     -0.147369   4 C  px        
+   100      0.129372   7 H  s               103     -0.129372   8 H  s         
+   106     -0.129372   9 H  s               109      0.129372  10 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.789334D-01
+              MO Center=  2.1D-09, -1.0D-07, -2.8D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    54      0.189652   3 C  py               77      0.189652   4 C  py        
+    94      0.160444   5 H  s                97     -0.160445   6 H  s         
+    58      0.150314   3 C  py               81      0.150314   4 C  py        
+    93      0.131352   5 H  s                96     -0.131352   6 H  s         
+    31     -0.128824   2 C  py               50      0.123895   3 C  py        
+
+ Vector   15  Occ=2.000000D+00  E=-3.610610D-01
+              MO Center= -1.0D-09, -6.1D-09,  4.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.320536   1 O  px               11      0.276885   1 O  px        
+     3      0.219033   1 O  px               30      0.157442   2 C  px        
+    53     -0.124947   3 C  px               76     -0.124947   4 C  px        
+    34      0.121540   2 C  px               26      0.102801   2 C  px        
+    57     -0.098357   3 C  px               80     -0.098357   4 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.603944D-01
+              MO Center= -2.6D-10, -3.5D-09,  7.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.375499   1 O  py               12      0.360932   1 O  py        
+    60     -0.289821   3 C  s                83      0.289821   4 C  s         
+     4      0.260192   1 O  py               39      0.224569   2 C  py        
+    56     -0.190904   3 C  s                79      0.190904   4 C  s         
+    58      0.133282   3 C  py               81      0.133282   4 C  py        
+
+ Vector   17  Occ=0.000000D+00  E=-2.652953D-02
+              MO Center= -5.6D-09,  3.7D-09,  2.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.595977   2 C  px               38      0.477615   2 C  px        
+    30      0.360602   2 C  px               11     -0.325410   1 O  px        
+    15     -0.323683   1 O  px                7     -0.260756   1 O  px        
+    61     -0.249525   3 C  px               84     -0.249525   4 C  px        
+    26      0.237975   2 C  px                3     -0.179746   1 O  px        
+
+ Vector   18  Occ=0.000000D+00  E= 4.129079D-03
+              MO Center= -1.4D-07,  1.1D-07, -3.7D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      2.513540   3 C  s                83      2.513539   4 C  s         
+    37     -2.099040   2 C  s                40      1.140930   2 C  pz        
+    14     -0.954127   1 O  s                56     -0.318700   3 C  s         
+    79     -0.318700   4 C  s                95     -0.297919   5 H  s         
+    98     -0.297918   6 H  s                62     -0.257575   3 C  py        
+
+ Vector   19  Occ=0.000000D+00  E= 3.362368D-02
+              MO Center= -8.7D-08, -3.2D-08, -6.1D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      5.422849   3 C  s                83     -5.422849   4 C  s         
+    39     -3.719018   2 C  py               62     -2.020516   3 C  py        
+    85     -2.020516   4 C  py               63      0.933093   3 C  pz        
+    86     -0.933093   4 C  pz               16      0.332137   1 O  py        
+    95      0.288487   5 H  s                98     -0.288487   6 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 4.360655D-02
+              MO Center= -2.0D-09, -3.0D-08, -6.2D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      4.047444   2 C  s                60     -2.182513   3 C  s         
+    83     -2.182514   4 C  s                40     -1.912077   2 C  pz        
+    14      1.553092   1 O  s                62      0.903849   3 C  py        
+    85     -0.903849   4 C  py               63     -0.810098   3 C  pz        
+    86     -0.810098   4 C  pz               33     -0.365370   2 C  s         
+
+ Vector   21  Occ=0.000000D+00  E= 4.871436D-02
+              MO Center=  9.3D-09,  6.0D-07, -5.6D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      1.012349   3 C  px               84      1.012348   4 C  px        
+   101     -0.395795   7 H  s               104     -0.395795   8 H  s         
+   107      0.395795   9 H  s               110      0.395795  10 H  s         
+    38     -0.303687   2 C  px               53     -0.111877   3 C  px        
+    76     -0.111877   4 C  px               57     -0.099536   3 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 6.328798D-02
+              MO Center=  1.0D-09,  6.6D-09, -1.1D+00, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      4.772168   2 C  s                60     -2.308475   3 C  s         
+    83     -2.308475   4 C  s                40     -1.909978   2 C  pz        
+    62      1.603758   3 C  py               85     -1.603758   4 C  py        
+    33      0.333206   2 C  s                14      0.315203   1 O  s         
+    63      0.275141   3 C  pz               86      0.275141   4 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 6.986789D-02
+              MO Center=  3.1D-08,  2.9D-08, -5.3D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      5.182818   3 C  s                83     -5.182818   4 C  s         
+    39     -2.839429   2 C  py               62     -1.199033   3 C  py        
+    85     -1.199033   4 C  py               63     -0.682497   3 C  pz        
+    86      0.682497   4 C  pz              101     -0.441256   7 H  s         
+   104      0.441256   8 H  s               107     -0.441256   9 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 7.899035D-02
+              MO Center= -1.5D-07, -3.8D-07, -3.3D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      1.502742   3 C  px               84     -1.502742   4 C  px        
+   101     -0.421205   7 H  s               104      0.421205   8 H  s         
+   107      0.421205   9 H  s               110     -0.421206  10 H  s         
+    57     -0.091273   3 C  px               80      0.091273   4 C  px        
+    53     -0.087176   3 C  px               76      0.087176   4 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 8.439040D-02
+              MO Center=  6.9D-08,  7.1D-08,  7.7D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      3.991294   2 C  pz               37     -2.469607   2 C  s         
+    63     -1.313348   3 C  pz               86     -1.313348   4 C  pz        
+    14     -1.160713   1 O  s                60      1.098259   3 C  s         
+    83      1.098262   4 C  s                33      0.724653   2 C  s         
+    95      0.643225   5 H  s                98      0.643225   6 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 9.865448D-02
+              MO Center=  6.5D-08, -1.4D-07,  1.7D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      3.365180   2 C  px               61     -1.609436   3 C  px        
+    84     -1.609436   4 C  px               34     -0.476630   2 C  px        
+    57      0.280594   3 C  px               80      0.280594   4 C  px        
+    15     -0.209295   1 O  px               30     -0.103680   2 C  px        
+    26     -0.090276   2 C  px              101     -0.089351   7 H  s         
+
+ Vector   27  Occ=0.000000D+00  E= 1.019704D-01
+              MO Center= -5.0D-08, -5.1D-08, -2.2D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     29.823524   2 C  s                60    -14.617681   3 C  s         
+    83    -14.617681   4 C  s                40     -4.127518   2 C  pz        
+    62      3.858984   3 C  py               85     -3.858983   4 C  py        
+    63     -2.334280   3 C  pz               86     -2.334280   4 C  pz        
+    14     -1.744070   1 O  s                33      0.683423   2 C  s         
+
+ Vector   28  Occ=0.000000D+00  E= 1.190846D-01
+              MO Center=  3.1D-08, -3.8D-09, -2.2D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      9.299717   2 C  py               60     -7.425038   3 C  s         
+    83      7.425038   4 C  s                63     -2.753025   3 C  pz        
+    86      2.753025   4 C  pz               16     -0.781449   1 O  py        
+    62     -0.687254   3 C  py               85     -0.687253   4 C  py        
+    35     -0.259452   2 C  py               56     -0.225563   3 C  s         
+
+ Vector   29  Occ=0.000000D+00  E= 1.304628D-01
+              MO Center=  1.3D-07, -6.1D-08, -2.0D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     33.911535   3 C  s                83    -33.911534   4 C  s         
+    39    -19.734046   2 C  py               62     -6.995779   3 C  py        
+    85     -6.995778   4 C  py               63      6.171540   3 C  pz        
+    86     -6.171540   4 C  pz               95     -1.104843   5 H  s         
+    98      1.104843   6 H  s                16      0.740890   1 O  py        
+
+ Vector   30  Occ=0.000000D+00  E= 1.613013D-01
+              MO Center= -1.3D-08,  2.9D-07, -1.1D+00, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.398526   3 C  s                70      0.398552   4 C  s         
-    48      0.324831   3 C  s                71      0.324852   4 C  s         
+   101      1.546574   7 H  s               104     -1.546574   8 H  s         
+   107     -1.546574   9 H  s               110      1.546574  10 H  s         
+    57     -1.035081   3 C  px               80      1.035081   4 C  px        
+    61     -0.619126   3 C  px               84      0.619126   4 C  px        
+   100      0.210016   7 H  s               103     -0.210016   8 H  s         
 
- Vector    5  Occ=2.000000D+00  E=-1.055689D+00
-              MO Center= -1.7D-12,  2.9D-10,  1.0D+00, r^2= 5.3D-01
+ Vector   31  Occ=0.000000D+00  E= 1.693026D-01
+              MO Center= -8.4D-08, -3.5D-07, -9.7D-01, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.488604   1 O  s                10      0.345771   1 O  s         
-    29      0.265188   2 C  s                 2     -0.170711   1 O  s         
+    38      2.979522   2 C  px               61     -2.023413   3 C  px        
+    84     -2.023413   4 C  px              101      1.730851   7 H  s         
+   104      1.730851   8 H  s               107     -1.730850   9 H  s         
+   110     -1.730851  10 H  s                57     -1.114898   3 C  px        
+    80     -1.114899   4 C  px               15     -0.744290   1 O  px        
 
- Vector    6  Occ=2.000000D+00  E=-7.690078D-01
-              MO Center= -2.2D-10,  3.8D-09, -4.3D-01, r^2= 2.1D+00
+ Vector   32  Occ=0.000000D+00  E= 1.945757D-01
+              MO Center=  2.1D-08,  4.6D-08,  7.5D-02, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.281317   3 C  s                75      0.281317   4 C  s         
-    29      0.220576   2 C  s                56      0.177602   3 C  s         
-    79      0.177602   4 C  s                 6     -0.170852   1 O  s         
+    37     36.604321   2 C  s                60    -18.154805   3 C  s         
+    83    -18.154805   4 C  s                40     -5.344740   2 C  pz        
+    62      3.924214   3 C  py               85     -3.924214   4 C  py        
+    63     -3.285172   3 C  pz               86     -3.285172   4 C  pz        
+    95      2.158032   5 H  s                98      2.158031   6 H  s         
 
- Vector    7  Occ=2.000000D+00  E=-7.095512D-01
-              MO Center= -8.2D-10, -4.7D-09, -5.2D-01, r^2= 2.8D+00
+ Vector   33  Occ=0.000000D+00  E= 2.092499D-01
+              MO Center=  4.4D-09, -1.6D-07,  2.6D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.322062   3 C  s                75     -0.322062   4 C  s         
-    56      0.237048   3 C  s                79     -0.237048   4 C  s         
+    60      6.325724   3 C  s                83     -6.325725   4 C  s         
+    39     -4.013533   2 C  py               95      2.569366   5 H  s         
+    98     -2.569366   6 H  s                62     -2.267535   3 C  py        
+    85     -2.267535   4 C  py               56     -0.899237   3 C  s         
+    79      0.899237   4 C  s                58     -0.885059   3 C  py        
 
- Vector    8  Occ=2.000000D+00  E=-5.363217D-01
-              MO Center=  4.9D-10,  9.0D-09,  4.6D-02, r^2= 3.1D+00
+ Vector   34  Occ=0.000000D+00  E= 2.173905D-01
+              MO Center=  1.0D-08,  2.2D-07, -3.2D-01, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.356357   2 C  s                33      0.291225   2 C  s         
-    10     -0.267115   1 O  s                 6     -0.214993   1 O  s         
-     9     -0.154302   1 O  pz        
+    37     12.692825   2 C  s                60     -8.858734   3 C  s         
+    83     -8.858732   4 C  s                40     -2.852974   2 C  pz        
+    56     -2.197165   3 C  s                79     -2.197165   4 C  s         
+    33      1.749312   2 C  s               101      1.685000   7 H  s         
+   104      1.685000   8 H  s               107      1.685000   9 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.646433D-01
-              MO Center=  6.3D-10, -3.5D-08, -1.2D-01, r^2= 2.7D+00
+ Vector   35  Occ=0.000000D+00  E= 2.301796D-01
+              MO Center= -1.0D-08,  8.0D-09, -6.6D-01, r^2= 7.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      0.333396   3 C  s                83     -0.333396   4 C  s         
-    31     -0.219761   2 C  py               39     -0.199420   2 C  py        
-     8     -0.191805   1 O  py               55     -0.167239   3 C  pz        
-    78      0.167239   4 C  pz               27     -0.155669   2 C  py        
+    37     19.737161   2 C  s                60    -10.497032   3 C  s         
+    83    -10.497031   4 C  s                40     -3.240670   2 C  pz        
+    62      3.079215   3 C  py               85     -3.079215   4 C  py        
+    33     -3.021021   2 C  s                63     -1.525837   3 C  pz        
+    86     -1.525837   4 C  pz               58     -1.459615   3 C  py        
 
- Vector   10  Occ=2.000000D+00  E=-4.606953D-01
-              MO Center= -2.5D-08,  4.0D-09, -2.7D-01, r^2= 2.7D+00
+ Vector   36  Occ=0.000000D+00  E= 2.471537D-01
+              MO Center= -1.3D-07,  1.4D-07,  9.0D-01, r^2= 8.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.192901   2 C  px               53      0.179346   3 C  px        
-    76      0.179346   4 C  px                7      0.163228   1 O  px        
+    37     14.683642   2 C  s                60     -5.574118   3 C  s         
+    83     -5.574124   4 C  s                40     -5.226228   2 C  pz        
+    14     -4.160295   1 O  s                17      3.596424   1 O  pz        
+    33      2.273984   2 C  s                62      1.408012   3 C  py        
+    85     -1.408013   4 C  py              101     -1.077085   7 H  s         
 
- Vector   11  Occ=2.000000D+00  E=-4.573826D-01
-              MO Center=  2.5D-08,  2.5D-08,  4.8D-01, r^2= 2.9D+00
+ Vector   37  Occ=0.000000D+00  E= 2.623453D-01
+              MO Center= -4.1D-09, -2.7D-07, -1.1D+00, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.270352   1 O  s                 9      0.242633   1 O  pz        
-    32     -0.196987   2 C  pz                6      0.173693   1 O  s         
-     5      0.170662   1 O  pz        
+    60     19.623450   3 C  s                83    -19.623450   4 C  s         
+    39     -5.663701   2 C  py               62     -5.220886   3 C  py        
+    85     -5.220886   4 C  py              101     -3.085574   7 H  s         
+   104      3.085573   8 H  s               107     -3.085572   9 H  s         
+   110      3.085575  10 H  s                56      1.926031   3 C  s         
 
- Vector   12  Occ=2.000000D+00  E=-4.003821D-01
-              MO Center=  5.0D-10,  9.7D-08, -1.3D-01, r^2= 3.5D+00
+ Vector   38  Occ=0.000000D+00  E= 2.660971D-01
+              MO Center=  2.5D-07,  1.7D-08,  1.1D+00, r^2= 8.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.201242   1 O  pz               55      0.191971   3 C  pz        
-    78      0.191971   4 C  pz               32     -0.157357   2 C  pz        
+    38      3.153185   2 C  px               15     -2.571533   1 O  px        
+    61     -0.724468   3 C  px               84     -0.724468   4 C  px        
+   101     -0.630771   7 H  s               104     -0.630782   8 H  s         
+   107      0.630782   9 H  s               110      0.630771  10 H  s         
+    11      0.585551   1 O  px               34      0.251136   2 C  px        
 
- Vector   13  Occ=2.000000D+00  E=-3.997549D-01
-              MO Center= -1.7D-09,  8.6D-10, -9.0D-01, r^2= 3.0D+00
+ Vector   39  Occ=0.000000D+00  E= 2.930838D-01
+              MO Center=  1.2D-09,  1.9D-07, -1.6D-01, r^2= 8.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.232551   3 C  px               76     -0.232551   4 C  px        
-    57      0.171211   3 C  px               80     -0.171211   4 C  px        
+    60     -8.957793   3 C  s                83      8.957791   4 C  s         
+    39      8.310406   2 C  py               35      2.802995   2 C  py        
+    56     -2.297925   3 C  s                79      2.297924   4 C  s         
+    16     -1.979410   1 O  py               63     -1.619084   3 C  pz        
+    86      1.619083   4 C  pz               59     -1.425044   3 C  pz        
 
- Vector   14  Occ=2.000000D+00  E=-3.787718D-01
-              MO Center=  2.0D-09, -1.0D-07, -2.8D-01, r^2= 3.7D+00
+ Vector   40  Occ=0.000000D+00  E= 2.992287D-01
+              MO Center= -4.1D-08, -2.4D-07,  1.3D+00, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      0.189513   3 C  py               77      0.189513   4 C  py        
-    94      0.160591   5 H  s                97     -0.160591   6 H  s         
+    37     10.084266   2 C  s                14     -5.918693   1 O  s         
+    60     -4.950168   3 C  s                83     -4.950174   4 C  s         
+    40      3.101423   2 C  pz              101      1.382840   7 H  s         
+   104      1.382840   8 H  s               107      1.382839   9 H  s         
+   110      1.382840  10 H  s                63     -1.311277   3 C  pz        
 
- Vector   15  Occ=2.000000D+00  E=-3.609793D-01
-              MO Center= -1.1D-09, -4.9D-09,  4.5D-01, r^2= 2.7D+00
+ Vector   41  Occ=0.000000D+00  E= 3.588386D-01
+              MO Center=  1.0D-09, -1.5D-08,  1.2D+00, r^2= 8.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.320360   1 O  px               11      0.276846   1 O  px        
-     3      0.218922   1 O  px               30      0.156966   2 C  px        
+    60     29.261988   3 C  s                83    -29.261987   4 C  s         
+    39    -20.219602   2 C  py               62     -4.975148   3 C  py        
+    85     -4.975148   4 C  py               63      4.915163   3 C  pz        
+    86     -4.915163   4 C  pz               16      3.802926   1 O  py        
+    95     -1.061270   5 H  s                98      1.061270   6 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.603316D-01
-              MO Center= -1.3D-10, -3.4D-09,  7.8D-01, r^2= 2.0D+00
+ Vector   42  Occ=0.000000D+00  E= 3.950725D-01
+              MO Center=  8.3D-09,  2.3D-07, -9.5D-01, r^2= 7.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.375366   1 O  py               12      0.360903   1 O  py        
-    60     -0.290232   3 C  s                83      0.290232   4 C  s         
-     4      0.260102   1 O  py               39      0.224684   2 C  py        
-    56     -0.190712   3 C  s                79      0.190712   4 C  s         
+    37      6.853088   2 C  s                60     -3.222505   3 C  s         
+    83     -3.222504   4 C  s                36     -1.940657   2 C  pz        
+    95      1.708917   5 H  s                98      1.708916   6 H  s         
+    14     -1.602484   1 O  s                56     -1.597174   3 C  s         
+    79     -1.597175   4 C  s                63     -1.359331   3 C  pz        
 
- Vector   17  Occ=0.000000D+00  E=-2.641689D-02
-              MO Center=  4.8D-09, -3.7D-09,  2.4D-01, r^2= 2.6D+00
+ Vector   43  Occ=0.000000D+00  E= 4.130425D-01
+              MO Center=  2.0D-09,  3.2D-07, -5.6D-01, r^2= 8.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.595790   2 C  px               38      0.477945   2 C  px        
-    30      0.360811   2 C  px               11     -0.325133   1 O  px        
-    15     -0.323913   1 O  px                7     -0.260582   1 O  px        
-    61     -0.249925   3 C  px               84     -0.249925   4 C  px        
-    26      0.238093   2 C  px                3     -0.179605   1 O  px        
+   101      1.517002   7 H  s               104     -1.517002   8 H  s         
+   107     -1.517002   9 H  s               110      1.517002  10 H  s         
+    61     -1.292612   3 C  px               84      1.292612   4 C  px        
+   100     -0.842110   7 H  s               103      0.842110   8 H  s         
+   106      0.842110   9 H  s               109     -0.842110  10 H  s         
 
- Vector   18  Occ=0.000000D+00  E= 4.220895D-03
-              MO Center= -1.2D-08, -8.2D-08, -3.6D-01, r^2= 1.2D+01
+ Vector   44  Occ=0.000000D+00  E= 4.491482D-01
+              MO Center= -1.3D-08, -1.4D-09,  2.0D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      2.523285   3 C  s                83      2.523285   4 C  s         
-    37     -2.116717   2 C  s                40      1.154283   2 C  pz        
-    14     -0.960909   1 O  s                56     -0.316275   3 C  s         
-    79     -0.316275   4 C  s                95     -0.297739   5 H  s         
-    98     -0.297739   6 H  s                62     -0.259390   3 C  py        
+    37     20.325980   2 C  s                60     -9.110836   3 C  s         
+    83     -9.110837   4 C  s                14     -8.065212   1 O  s         
+    36      5.444863   2 C  pz               33      3.612449   2 C  s         
+    40     -2.462356   2 C  pz               17      2.284228   1 O  pz        
+    10     -2.081424   1 O  s                95      2.005044   5 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 3.366625D-02
-              MO Center= -5.9D-09,  4.4D-08, -6.1D-01, r^2= 1.6D+01
+ Vector   45  Occ=0.000000D+00  E= 4.589247D-01
+              MO Center=  2.7D-09, -3.4D-07, -4.8D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      5.448480   3 C  s                83     -5.448480   4 C  s         
-    39     -3.734178   2 C  py               62     -2.025912   3 C  py        
-    85     -2.025912   4 C  py               63      0.934677   3 C  pz        
-    86     -0.934677   4 C  pz               16      0.333233   1 O  py        
-    95      0.288006   5 H  s                98     -0.288006   6 H  s         
+    57      1.203268   3 C  px               80      1.203268   4 C  px        
+    61     -0.922047   3 C  px               84     -0.922047   4 C  px        
+   100     -0.812552   7 H  s               103     -0.812552   8 H  s         
+   106      0.812552   9 H  s               109      0.812552  10 H  s         
+   101      0.764079   7 H  s               104      0.764080   8 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 4.359135D-02
-              MO Center=  2.4D-08, -1.8D-07, -6.2D-02, r^2= 1.4D+01
+ Vector   46  Occ=0.000000D+00  E= 4.821696D-01
+              MO Center= -2.0D-10, -7.2D-08, -7.6D-01, r^2= 7.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      4.064668   2 C  s                60     -2.184989   3 C  s         
-    83     -2.184987   4 C  s                40     -1.923944   2 C  pz        
-    14      1.554023   1 O  s                62      0.909574   3 C  py        
-    85     -0.909573   4 C  py               63     -0.806241   3 C  pz        
-    86     -0.806241   4 C  pz               33     -0.365335   2 C  s         
+    60      7.804174   3 C  s                83     -7.804175   4 C  s         
+    39     -5.619848   2 C  py               63      2.593619   3 C  pz        
+    86     -2.593620   4 C  pz               95     -1.439309   5 H  s         
+    98      1.439310   6 H  s                59     -1.302021   3 C  pz        
+    82      1.302021   4 C  pz               56     -1.106572   3 C  s         
 
- Vector   21  Occ=0.000000D+00  E= 4.879714D-02
-              MO Center= -4.3D-08, -3.9D-07, -5.6D-01, r^2= 1.2D+01
+ Vector   47  Occ=0.000000D+00  E= 5.126313D-01
+              MO Center=  2.7D-09, -3.6D-07, -7.2D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      1.013258   3 C  px               84      1.013258   4 C  px        
-   101     -0.398107   7 H  s               104     -0.398107   8 H  s         
-   107      0.398107   9 H  s               110      0.398107  10 H  s         
-    38     -0.304236   2 C  px        
+    37      4.582533   2 C  s                60     -2.565457   3 C  s         
+    83     -2.565459   4 C  s                40     -1.933127   2 C  pz        
+    58      0.803021   3 C  py               81     -0.803021   4 C  py        
+    59     -0.781725   3 C  pz               82     -0.781725   4 C  pz        
+   100     -0.553357   7 H  s               103     -0.553357   8 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 6.344000D-02
-              MO Center= -2.5D-08, -3.5D-07, -1.1D+00, r^2= 1.3D+01
+ Vector   48  Occ=0.000000D+00  E= 5.330338D-01
+              MO Center=  1.9D-08,  1.9D-07, -4.3D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      4.718660   2 C  s                60     -2.284291   3 C  s         
-    83     -2.284292   4 C  s                40     -1.918731   2 C  pz        
-    62      1.595889   3 C  py               85     -1.595889   4 C  py        
-    33      0.328778   2 C  s                14      0.320950   1 O  s         
-    63      0.288991   3 C  pz               86      0.288991   4 C  pz        
+    60      9.024107   3 C  s                83     -9.024107   4 C  s         
+    39     -5.389779   2 C  py               35      2.237612   2 C  py        
+    56     -1.632649   3 C  s                79      1.632648   4 C  s         
+    63      1.531377   3 C  pz               86     -1.531378   4 C  pz        
+    62     -1.141288   3 C  py               85     -1.141288   4 C  py        
 
- Vector   23  Occ=0.000000D+00  E= 6.988108D-02
-              MO Center=  1.5D-09,  4.4D-07, -5.3D-01, r^2= 1.4D+01
+ Vector   49  Occ=0.000000D+00  E= 5.631298D-01
+              MO Center=  3.0D-09, -2.0D-08, -9.4D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      5.202206   3 C  s                83     -5.202206   4 C  s         
-    39     -2.856503   2 C  py               62     -1.197604   3 C  py        
-    85     -1.197603   4 C  py               63     -0.676823   3 C  pz        
-    86      0.676822   4 C  pz              101     -0.441322   7 H  s         
-   104      0.441322   8 H  s               107     -0.441322   9 H  s         
+    34      2.269525   2 C  px               57     -1.547803   3 C  px        
+    80     -1.547803   4 C  px               38     -0.939662   2 C  px        
+    30     -0.758151   2 C  px              101      0.483413   7 H  s         
+   104      0.483413   8 H  s               107     -0.483413   9 H  s         
+   110     -0.483413  10 H  s                53      0.406040   3 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 7.901831D-02
-              MO Center= -9.1D-08,  1.8D-07, -3.3D-01, r^2= 1.5D+01
+ Vector   50  Occ=0.000000D+00  E= 6.015724D-01
+              MO Center= -1.4D-09,  3.1D-07, -9.4D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      1.503388   3 C  px               84     -1.503388   4 C  px        
-   101     -0.422467   7 H  s               104      0.422468   8 H  s         
-   107      0.422468   9 H  s               110     -0.422468  10 H  s         
+   101     -1.537525   7 H  s               104      1.537524   8 H  s         
+   107      1.537524   9 H  s               110     -1.537524  10 H  s         
+    57      1.428700   3 C  px               80     -1.428700   4 C  px        
+    53     -0.744029   3 C  px               76      0.744029   4 C  px        
+   100      0.358618   7 H  s               103     -0.358617   8 H  s         
 
- Vector   25  Occ=0.000000D+00  E= 8.450820D-02
-              MO Center=  5.4D-08,  4.1D-09,  7.2D-02, r^2= 1.2D+01
+ Vector   51  Occ=0.000000D+00  E= 6.076561D-01
+              MO Center= -5.4D-09, -3.1D-07, -6.8D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      3.932829   2 C  pz               37     -2.162461   2 C  s         
-    63     -1.334038   3 C  pz               86     -1.334038   4 C  pz        
-    14     -1.169198   1 O  s                60      0.941399   3 C  s         
-    83      0.941396   4 C  s                33      0.734263   2 C  s         
-    95      0.643776   5 H  s                98      0.643776   6 H  s         
+   101      1.546011   7 H  s               104      1.546011   8 H  s         
+   107     -1.546011   9 H  s               110     -1.546011  10 H  s         
+    38      1.445165   2 C  px               34     -1.103932   2 C  px        
+    61     -1.047298   3 C  px               84     -1.047298   4 C  px        
+    57     -0.664514   3 C  px               80     -0.664515   4 C  px        
 
- Vector   26  Occ=0.000000D+00  E= 9.856874D-02
-              MO Center= -8.6D-08,  1.4D-07,  1.7D-01, r^2= 1.3D+01
+ Vector   52  Occ=0.000000D+00  E= 6.327009D-01
+              MO Center= -1.3D-09,  2.1D-06, -2.2D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      3.364616   2 C  px               61     -1.610944   3 C  px        
-    84     -1.610944   4 C  px               34     -0.476830   2 C  px        
-    57      0.280077   3 C  px               80      0.280077   4 C  px        
-    15     -0.207574   1 O  px        
+    35      3.711578   2 C  py               59     -2.290777   3 C  pz        
+    82      2.290778   4 C  pz               60      2.252835   3 C  s         
+    83     -2.252837   4 C  s                56     -2.080111   3 C  s         
+    79      2.080112   4 C  s                95      1.913298   5 H  s         
+    98     -1.913294   6 H  s                62     -1.266803   3 C  py        
 
- Vector   27  Occ=0.000000D+00  E= 1.020230D-01
-              MO Center=  5.3D-08, -4.9D-08, -2.3D-01, r^2= 1.1D+01
+ Vector   53  Occ=0.000000D+00  E= 6.378726D-01
+              MO Center=  6.6D-09, -1.8D-06, -4.3D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     29.904192   2 C  s                60    -14.655759   3 C  s         
-    83    -14.655759   4 C  s                40     -4.170554   2 C  pz        
-    62      3.871701   3 C  py               85     -3.871701   4 C  py        
-    63     -2.327006   3 C  pz               86     -2.327006   4 C  pz        
-    14     -1.739675   1 O  s                33      0.675170   2 C  s         
+    37      3.445668   2 C  s                33     -2.271483   2 C  s         
+    40     -1.731055   2 C  pz               36      1.685915   2 C  pz        
+    95     -1.075734   5 H  s                98     -1.075739   6 H  s         
+    60     -0.991095   3 C  s                83     -0.991100   4 C  s         
+    94      0.881280   5 H  s                97      0.881281   6 H  s         
 
- Vector   28  Occ=0.000000D+00  E= 1.191337D-01
-              MO Center=  2.1D-09,  1.1D-07, -2.2D-01, r^2= 1.5D+01
+ Vector   54  Occ=0.000000D+00  E= 6.498733D-01
+              MO Center=  4.8D-09, -2.1D-07, -4.4D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      9.409469   2 C  py               60     -7.610348   3 C  s         
-    83      7.610350   4 C  s                63     -2.790046   3 C  pz        
-    86      2.790046   4 C  pz               16     -0.785068   1 O  py        
-    62     -0.649649   3 C  py               85     -0.649648   4 C  py        
-    35     -0.256469   2 C  py               56     -0.224929   3 C  s         
+    37     12.909098   2 C  s                60     -6.047022   3 C  s         
+    83     -6.047022   4 C  s                40     -2.639399   2 C  pz        
+    33     -2.027576   2 C  s                95      1.814270   5 H  s         
+    98      1.814270   6 H  s                62      1.241762   3 C  py        
+    85     -1.241761   4 C  py              101     -1.168583   7 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 1.304977D-01
-              MO Center=  8.3D-08,  7.5D-08, -2.1D-01, r^2= 1.6D+01
+ Vector   55  Occ=0.000000D+00  E= 6.840511D-01
+              MO Center=  2.1D-09, -7.4D-08,  2.2D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     33.879586   3 C  s                83    -33.879585   4 C  s         
-    39    -19.681051   2 C  py               62     -7.003454   3 C  py        
-    85     -7.003454   4 C  py               63      6.155947   3 C  pz        
-    86     -6.155947   4 C  pz               95     -1.104275   5 H  s         
-    98      1.104275   6 H  s                16      0.735709   1 O  py        
+    60      8.053861   3 C  s                83     -8.053871   4 C  s         
+    39     -4.517929   2 C  py               35     -4.204001   2 C  py        
+    62     -2.117488   3 C  py               85     -2.117490   4 C  py        
+    95      1.478699   5 H  s                98     -1.478698   6 H  s         
+    58     -1.415791   3 C  py               81     -1.415789   4 C  py        
 
- Vector   30  Occ=0.000000D+00  E= 1.614247D-01
-              MO Center= -3.6D-08, -2.8D-07, -1.1D+00, r^2= 5.9D+00
+ Vector   56  Occ=0.000000D+00  E= 6.913089D-01
+              MO Center=  1.6D-08,  1.8D-07, -2.6D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   101      1.546981   7 H  s               104     -1.546981   8 H  s         
-   107     -1.546981   9 H  s               110      1.546981  10 H  s         
-    57     -1.035424   3 C  px               80      1.035425   4 C  px        
-    61     -0.618465   3 C  px               84      0.618465   4 C  px        
-   100      0.209813   7 H  s               103     -0.209813   8 H  s         
+    37     18.504404   2 C  s                60     -9.892954   3 C  s         
+    83     -9.892943   4 C  s                33     -4.971521   2 C  s         
+    36      3.454807   2 C  pz               14     -3.387806   1 O  s         
+    56      2.601072   3 C  s                79      2.601073   4 C  s         
+    40     -2.458745   2 C  pz               62      2.229743   3 C  py        
 
- Vector   31  Occ=0.000000D+00  E= 1.695285D-01
-              MO Center= -3.0D-08,  3.4D-07, -9.7D-01, r^2= 9.0D+00
+ Vector   57  Occ=0.000000D+00  E= 7.245152D-01
+              MO Center=  2.6D-08, -2.1D-07, -1.1D+00, r^2= 6.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      2.978046   2 C  px               61     -2.021342   3 C  px        
-    84     -2.021341   4 C  px              101      1.730233   7 H  s         
-   104      1.730233   8 H  s               107     -1.730233   9 H  s         
-   110     -1.730233  10 H  s                57     -1.115859   3 C  px        
-    80     -1.115859   4 C  px               15     -0.744335   1 O  px        
+    60     16.264661   3 C  s                83    -16.264662   4 C  s         
+    39     -6.412956   2 C  py               62     -3.630097   3 C  py        
+    85     -3.630097   4 C  py              101     -2.944329   7 H  s         
+   104      2.944330   8 H  s               107     -2.944329   9 H  s         
+   110      2.944330  10 H  s                95     -1.547538   5 H  s         
 
- Vector   32  Occ=0.000000D+00  E= 1.946229D-01
-              MO Center=  2.0D-08, -1.3D-07,  7.7D-02, r^2= 1.1D+01
+ Vector   58  Occ=0.000000D+00  E= 7.750181D-01
+              MO Center=  7.3D-09,  3.0D-08, -1.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     36.525931   2 C  s                60    -18.116637   3 C  s         
-    83    -18.116634   4 C  s                40     -5.326129   2 C  pz        
-    62      3.914505   3 C  py               85     -3.914504   4 C  py        
-    63     -3.282147   3 C  pz               86     -3.282147   4 C  pz        
-    95      2.157474   5 H  s                98      2.157474   6 H  s         
+    37      5.758907   2 C  s                56     -5.029497   3 C  s         
+    79     -5.029497   4 C  s                60     -4.523647   3 C  s         
+    83     -4.523647   4 C  s                14      2.592034   1 O  s         
+    36     -2.198851   2 C  pz               17     -1.749350   1 O  pz        
+   101      1.581414   7 H  s               104      1.581414   8 H  s         
 
- Vector   33  Occ=0.000000D+00  E= 2.092790D-01
-              MO Center= -1.4D-09,  1.2D-07,  2.6D-01, r^2= 1.1D+01
+ Vector   59  Occ=0.000000D+00  E= 7.898272D-01
+              MO Center= -1.3D-09,  6.2D-08,  4.4D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      6.305101   3 C  s                83     -6.305104   4 C  s         
-    39     -4.004858   2 C  py               95      2.571060   5 H  s         
-    98     -2.571060   6 H  s                62     -2.262900   3 C  py        
-    85     -2.262901   4 C  py               56     -0.900693   3 C  s         
-    79      0.900693   4 C  s                58     -0.884638   3 C  py        
+    33      8.519807   2 C  s                14     -3.856955   1 O  s         
+    56     -3.813812   3 C  s                79     -3.813812   4 C  s         
+    37      3.232182   2 C  s                17      1.920196   1 O  pz        
+    36      1.845577   2 C  pz               60     -1.754512   3 C  s         
+    83     -1.754512   4 C  s                29     -1.702300   2 C  s         
 
- Vector   34  Occ=0.000000D+00  E= 2.174532D-01
-              MO Center=  1.0D-08, -2.1D-07, -3.1D-01, r^2= 1.2D+01
+ Vector   60  Occ=0.000000D+00  E= 9.560867D-01
+              MO Center=  1.3D-09, -1.2D-08, -7.6D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     12.876289   2 C  s                60     -8.945082   3 C  s         
-    83     -8.945084   4 C  s                40     -2.905672   2 C  pz        
-    56     -2.189909   3 C  s                79     -2.189909   4 C  s         
-    33      1.744155   2 C  s               101      1.680435   7 H  s         
-   104      1.680435   8 H  s               107      1.680435   9 H  s         
+    56      8.618907   3 C  s                79     -8.618907   4 C  s         
+    35     -5.597748   2 C  py               60      4.957615   3 C  s         
+    83     -4.957615   4 C  s                39     -3.334882   2 C  py        
+    58     -2.278405   3 C  py               81     -2.278405   4 C  py        
+    52     -1.555089   3 C  s                75      1.555089   4 C  s         
 
- Vector   35  Occ=0.000000D+00  E= 2.303256D-01
-              MO Center= -3.7D-09, -5.7D-08, -6.5D-01, r^2= 7.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.096625D+00
+              MO Center=  1.3D-09,  2.6D-08,  9.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     19.728089   2 C  s                60    -10.475108   3 C  s         
-    83    -10.475109   4 C  s                40     -3.253932   2 C  pz        
-    62      3.076216   3 C  py               85     -3.076216   4 C  py        
-    33     -3.019917   2 C  s                63     -1.520990   3 C  pz        
-    86     -1.520990   4 C  pz               58     -1.459889   3 C  py        
+    11      1.624712   1 O  px               38      1.541691   2 C  px        
+    15     -1.404559   1 O  px                7     -0.785568   1 O  px        
+    61     -0.599541   3 C  px               84     -0.599541   4 C  px        
+    65      0.418598   3 C  dxy              88     -0.418598   4 C  dxy       
+    43      0.383274   2 C  dxz               3     -0.247377   1 O  px        
 
- Vector   36  Occ=0.000000D+00  E= 2.469848D-01
-              MO Center= -1.8D-08,  2.9D-08,  8.8D-01, r^2= 8.6D+00
+ Vector   62  Occ=0.000000D+00  E= 1.097381D+00
+              MO Center=  3.1D-10, -2.1D-08, -3.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     14.630233   2 C  s                60     -5.533523   3 C  s         
-    83     -5.533525   4 C  s                40     -5.221897   2 C  pz        
-    14     -4.159660   1 O  s                17      3.591819   1 O  pz        
-    33      2.279344   2 C  s                62      1.396958   3 C  py        
-    85     -1.396959   4 C  py              101     -1.090904   7 H  s         
+    42      0.950765   2 C  dxy              65     -0.822307   3 C  dxy       
+    88     -0.822307   4 C  dxy             100      0.311198   7 H  s         
+   103     -0.311198   8 H  s               106     -0.311198   9 H  s         
+   109      0.311198  10 H  s                57     -0.234505   3 C  px        
+    80      0.234505   4 C  px               66      0.213311   3 C  dxz       
 
- Vector   37  Occ=0.000000D+00  E= 2.624654D-01
-              MO Center=  3.8D-08,  8.5D-08, -1.1D+00, r^2= 1.1D+01
+ Vector   63  Occ=0.000000D+00  E= 1.133409D+00
+              MO Center= -3.6D-10, -3.3D-10,  1.6D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     19.591140   3 C  s                83    -19.591138   4 C  s         
-    39     -5.644113   2 C  py               62     -5.214833   3 C  py        
-    85     -5.214832   4 C  py              101     -3.085551   7 H  s         
-   104      3.085553   8 H  s               107     -3.085552   9 H  s         
-   110      3.085551  10 H  s                56      1.926181   3 C  s         
+    14      5.967027   1 O  s                36     -4.605589   2 C  pz        
+    33     -3.917360   2 C  s                13     -3.540681   1 O  pz        
+    37     -3.364904   2 C  s                10      2.791859   1 O  s         
+    40     -1.740688   2 C  pz               60      1.262082   3 C  s         
+    83      1.262082   4 C  s                58      0.958621   3 C  py        
 
- Vector   38  Occ=0.000000D+00  E= 2.659996D-01
-              MO Center=  6.2D-08, -1.7D-09,  1.1D+00, r^2= 8.7D+00
+ Vector   64  Occ=0.000000D+00  E= 1.203549D+00
+              MO Center= -5.3D-11, -7.8D-09,  4.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      3.155384   2 C  px               15     -2.571669   1 O  px        
-    61     -0.725192   3 C  px               84     -0.725192   4 C  px        
-   101     -0.631221   7 H  s               104     -0.631212   8 H  s         
-   107      0.631212   9 H  s               110      0.631221  10 H  s         
-    11      0.585734   1 O  px               34      0.250363   2 C  px        
+    11      1.394277   1 O  px               43     -1.124820   2 C  dxz       
+    38      0.874106   2 C  px               15     -0.859196   1 O  px        
+    34     -0.849711   2 C  px               65     -0.657076   3 C  dxy       
+    88      0.657076   4 C  dxy              57      0.533969   3 C  px        
+    80      0.533969   4 C  px                7     -0.353400   1 O  px        
 
- Vector   39  Occ=0.000000D+00  E= 2.931762D-01
-              MO Center=  6.0D-11,  2.2D-07, -1.6D-01, r^2= 8.1D+00
+ Vector   65  Occ=0.000000D+00  E= 1.235953D+00
+              MO Center= -1.4D-11,  1.7D-08,  1.5D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     -9.022124   3 C  s                83      9.022125   4 C  s         
-    39      8.353346   2 C  py               35      2.803279   2 C  py        
-    56     -2.298564   3 C  s                79      2.298563   4 C  s         
-    16     -1.987013   1 O  py               63     -1.630075   3 C  pz        
-    86      1.630075   4 C  pz               59     -1.423887   3 C  pz        
+    60     13.271522   3 C  s                83    -13.271522   4 C  s         
+    39     -9.962685   2 C  py               12     -2.629738   1 O  py        
+    16      2.585704   1 O  py               35      2.514824   2 C  py        
+    63      2.336522   3 C  pz               86     -2.336522   4 C  pz        
+    56     -2.163366   3 C  s                79      2.163366   4 C  s         
 
- Vector   40  Occ=0.000000D+00  E= 2.991499D-01
-              MO Center= -1.2D-09, -1.7D-07,  1.3D+00, r^2= 9.2D+00
+ Vector   66  Occ=0.000000D+00  E= 1.404357D+00
+              MO Center=  9.9D-11, -4.9D-08,  1.1D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     10.164675   2 C  s                14     -5.929337   1 O  s         
-    60     -4.992274   3 C  s                83     -4.992273   4 C  s         
-    40      3.084509   2 C  pz              101      1.384650   7 H  s         
-   104      1.384649   8 H  s               107      1.384650   9 H  s         
-   110      1.384649  10 H  s                63     -1.315936   3 C  pz        
+    37      5.708560   2 C  s                10      4.562929   1 O  s         
+    14     -3.126344   1 O  s                60     -2.334813   3 C  s         
+    83     -2.334813   4 C  s                 6     -1.607729   1 O  s         
+    33     -1.099831   2 C  s                36     -0.814837   2 C  pz        
+    13     -0.782517   1 O  pz               63     -0.615216   3 C  pz        
 
- Vector   41  Occ=0.000000D+00  E= 3.588073D-01
-              MO Center=  2.3D-09, -6.0D-09,  1.2D+00, r^2= 8.3D+00
+ Vector   67  Occ=0.000000D+00  E= 1.425260D+00
+              MO Center= -5.3D-10,  1.5D-08, -3.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     29.255133   3 C  s                83    -29.255134   4 C  s         
-    39    -20.206987   2 C  py               62     -4.976707   3 C  py        
-    85     -4.976707   4 C  py               63      4.912715   3 C  pz        
-    86     -4.912715   4 C  pz               16      3.798830   1 O  py        
-    95     -1.060640   5 H  s                98      1.060640   6 H  s         
+    35      4.334933   2 C  py               56     -3.299353   3 C  s         
+    79      3.299353   4 C  s                60      1.740526   3 C  s         
+    83     -1.740526   4 C  s                59     -1.356165   3 C  pz        
+    82      1.356165   4 C  pz               39     -0.856289   2 C  py        
+    12     -0.726181   1 O  py               69     -0.652049   3 C  dzz       
 
- Vector   42  Occ=0.000000D+00  E= 3.953781D-01
-              MO Center= -1.1D-08,  1.7D-07, -9.5D-01, r^2= 7.9D+00
+ Vector   68  Occ=0.000000D+00  E= 1.471860D+00
+              MO Center= -3.8D-10,  7.4D-09, -3.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      6.874845   2 C  s                60     -3.231087   3 C  s         
-    83     -3.231085   4 C  s                36     -1.930241   2 C  pz        
-    95      1.711746   5 H  s                98      1.711746   6 H  s         
-    14     -1.614324   1 O  s                56     -1.591220   3 C  s         
-    79     -1.591220   4 C  s                63     -1.360512   3 C  pz        
+    37      6.332818   2 C  s                36      3.776968   2 C  pz        
+    60     -3.199694   3 C  s                83     -3.199694   4 C  s         
+    56      2.131641   3 C  s                79      2.131641   4 C  s         
+    33     -2.072404   2 C  s                10     -1.968786   1 O  s         
+    40     -1.701663   2 C  pz               14     -1.204789   1 O  s         
 
- Vector   43  Occ=0.000000D+00  E= 4.131887D-01
-              MO Center= -8.6D-09, -1.3D-07, -5.6D-01, r^2= 8.5D+00
+ Vector   69  Occ=0.000000D+00  E= 1.560370D+00
+              MO Center=  1.5D-09,  2.5D-07, -5.8D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   101      1.516873   7 H  s               104     -1.516873   8 H  s         
-   107     -1.516873   9 H  s               110      1.516873  10 H  s         
-    61     -1.292253   3 C  px               84      1.292253   4 C  px        
-   100     -0.842247   7 H  s               103      0.842247   8 H  s         
-   106      0.842247   9 H  s               109     -0.842247  10 H  s         
+    66      1.101790   3 C  dxz              89     -1.101789   4 C  dxz       
+   100      0.937436   7 H  s               103     -0.937436   8 H  s         
+   106     -0.937436   9 H  s               109      0.937436  10 H  s         
+    57     -0.737706   3 C  px               80      0.737706   4 C  px        
+    65      0.705968   3 C  dxy              88      0.705968   4 C  dxy       
 
- Vector   44  Occ=0.000000D+00  E= 4.492982D-01
-              MO Center= -1.7D-08,  2.2D-09,  2.0D-01, r^2= 5.4D+00
+ Vector   70  Occ=0.000000D+00  E= 1.586361D+00
+              MO Center= -6.0D-09, -2.5D-07, -7.5D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     20.274603   2 C  s                60     -9.086138   3 C  s         
-    83     -9.086138   4 C  s                14     -8.057557   1 O  s         
-    36      5.445607   2 C  pz               33      3.613105   2 C  s         
-    40     -2.453666   2 C  pz               17      2.280966   1 O  pz        
-    10     -2.084225   1 O  s                95      2.000449   5 H  s         
+    66      1.395973   3 C  dxz              89      1.395974   4 C  dxz       
+   100      1.118803   7 H  s               103      1.118803   8 H  s         
+   106     -1.118803   9 H  s               109     -1.118803  10 H  s         
+    57     -0.709466   3 C  px               80     -0.709467   4 C  px        
+   101     -0.638746   7 H  s               104     -0.638747   8 H  s         
 
- Vector   45  Occ=0.000000D+00  E= 4.591953D-01
-              MO Center=  2.8D-08,  1.4D-07, -4.8D-01, r^2= 6.3D+00
+ Vector   71  Occ=0.000000D+00  E= 1.595171D+00
+              MO Center=  4.7D-09, -3.0D-06, -3.8D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    57      1.204326   3 C  px               80      1.204326   4 C  px        
-    61     -0.924120   3 C  px               84     -0.924120   4 C  px        
-   100     -0.812871   7 H  s               103     -0.812871   8 H  s         
-   106      0.812871   9 H  s               109      0.812871  10 H  s         
-   101      0.765048   7 H  s               104      0.765047   8 H  s         
+    37      4.799125   2 C  s                60     -2.325267   3 C  s         
+    83     -2.325270   4 C  s                33      1.922612   2 C  s         
+    14     -1.829343   1 O  s                36      1.469676   2 C  pz        
+    10     -1.395771   1 O  s                94     -1.242108   5 H  s         
+    97     -1.242111   6 H  s                95      1.139283   5 H  s         
 
- Vector   46  Occ=0.000000D+00  E= 4.823284D-01
-              MO Center=  1.3D-08, -2.7D-08, -7.6D-01, r^2= 7.2D+00
+ Vector   72  Occ=0.000000D+00  E= 1.597096D+00
+              MO Center= -1.5D-09,  3.0D-06, -5.6D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      7.811808   3 C  s                83     -7.811808   4 C  s         
-    39     -5.622971   2 C  py               63      2.593908   3 C  pz        
-    86     -2.593908   4 C  pz               95     -1.439480   5 H  s         
-    98      1.439480   6 H  s                59     -1.301884   3 C  pz        
-    82      1.301884   4 C  pz               56     -1.106602   3 C  s         
+    60      1.593056   3 C  s                83     -1.593051   4 C  s         
+    39     -1.406937   2 C  py               94      1.352151   5 H  s         
+    97     -1.352148   6 H  s                68     -0.897597   3 C  dyz       
+    91     -0.897595   4 C  dyz              63      0.830457   3 C  pz        
+    86     -0.830456   4 C  pz               95     -0.833963   5 H  s         
 
- Vector   47  Occ=0.000000D+00  E= 5.128340D-01
-              MO Center= -1.1D-09, -4.2D-07, -7.2D-01, r^2= 6.1D+00
+ Vector   73  Occ=0.000000D+00  E= 1.646586D+00
+              MO Center= -5.2D-10, -1.1D-09, -3.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      4.596263   2 C  s                60     -2.570343   3 C  s         
-    83     -2.570347   4 C  s                40     -1.932844   2 C  pz        
-    58      0.801672   3 C  py               81     -0.801672   4 C  py        
-    59     -0.784447   3 C  pz               82     -0.784446   4 C  pz        
-   100     -0.553554   7 H  s               103     -0.553554   8 H  s         
+    60      1.522752   3 C  s                83     -1.522752   4 C  s         
+    56     -1.167119   3 C  s                79      1.167119   4 C  s         
+    39     -0.915168   2 C  py               45      0.814612   2 C  dyz       
+    59     -0.800109   3 C  pz               82      0.800109   4 C  pz        
+    35      0.784934   2 C  py               68      0.779632   3 C  dyz       
+
+ Vector   74  Occ=0.000000D+00  E= 1.725908D+00
+              MO Center= -2.3D-09,  1.3D-08, -1.4D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.362802   2 C  dxz              65     -1.069571   3 C  dxy       
+    88      1.069571   4 C  dxy              34     -0.756943   2 C  px        
+    57      0.563150   3 C  px               80      0.563150   4 C  px        
+    20     -0.244166   1 O  dxz               7     -0.139320   1 O  px        
+    26     -0.139977   2 C  px               15      0.135643   1 O  px        
+
+ Vector   75  Occ=0.000000D+00  E= 1.729783D+00
+              MO Center=  4.5D-09,  8.5D-10, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -4.048835   2 C  pz               10      3.728159   1 O  s         
+    33     -3.350159   2 C  s                14      2.679969   1 O  s         
+    37     -2.591731   2 C  s                13     -1.263914   1 O  pz        
+    58      1.087543   3 C  py               81     -1.087543   4 C  py        
+    17     -1.035389   1 O  pz               60      0.950256   3 C  s         
+
+ Vector   76  Occ=0.000000D+00  E= 1.801579D+00
+              MO Center= -9.2D-10, -1.3D-08, -3.5D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.435341   2 C  dxy              66     -0.811720   3 C  dxz       
+    89      0.811720   4 C  dxz              65      0.679975   3 C  dxy       
+    88      0.679975   4 C  dxy             101      0.677892   7 H  s         
+   104     -0.677892   8 H  s               107     -0.677892   9 H  s         
+   110      0.677892  10 H  s               100     -0.664359   7 H  s         
+
+ Vector   77  Occ=0.000000D+00  E= 1.951863D+00
+              MO Center=  2.9D-10,  2.4D-09, -3.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.793878   2 C  s                37     -3.991262   2 C  s         
+    56     -1.871097   3 C  s                79     -1.871097   4 C  s         
+    60      1.678021   3 C  s                83      1.678021   4 C  s         
+    10     -1.138011   1 O  s                41     -1.111287   2 C  dxx       
+    58      0.783756   3 C  py               81     -0.783756   4 C  py        
+
+ Vector   78  Occ=0.000000D+00  E= 2.015213D+00
+              MO Center=  5.9D-11,  3.6D-08, -6.1D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      5.765614   3 C  s                83     -5.765614   4 C  s         
+    39     -3.349335   2 C  py               35     -2.114818   2 C  py        
+    56      1.811911   3 C  s                79     -1.811911   4 C  s         
+    45      1.714387   2 C  dyz              62     -0.919022   3 C  py        
+    85     -0.919022   4 C  py               58     -0.865591   3 C  py        
+
+ Vector   79  Occ=0.000000D+00  E= 2.144486D+00
+              MO Center=  5.4D-10, -3.6D-08, -5.8D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      3.036030   2 C  s                60     -1.597852   3 C  s         
+    83     -1.597852   4 C  s                95      1.079222   5 H  s         
+    98      1.079222   6 H  s                94     -0.984278   5 H  s         
+    97     -0.984278   6 H  s                10     -0.861912   1 O  s         
+    44      0.813889   2 C  dyy              46     -0.783353   2 C  dzz       
+
+ Vector   80  Occ=0.000000D+00  E= 2.428715D+00
+              MO Center=  1.7D-09, -5.0D-06, -1.9D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      3.879956   3 C  s                83     -3.879972   4 C  s         
+    39     -1.782998   2 C  py               95     -1.715982   5 H  s         
+    98      1.715986   6 H  s                35      1.705435   2 C  py        
+    94      1.551868   5 H  s                97     -1.551872   6 H  s         
+    56     -1.262804   3 C  s                79      1.262806   4 C  s         
+
+ Vector   81  Occ=0.000000D+00  E= 2.429769D+00
+              MO Center= -2.1D-07,  5.2D-06, -9.6D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      5.231964   2 C  s                60     -3.518691   3 C  s         
+    83     -3.518671   4 C  s                33     -1.871804   2 C  s         
+   101      1.220892   7 H  s               104      1.220890   8 H  s         
+   107      1.220892   9 H  s               110      1.220890  10 H  s         
+   100     -1.160232   7 H  s               103     -1.160229   8 H  s         
+
+ Vector   82  Occ=0.000000D+00  E= 2.442735D+00
+              MO Center=  2.1D-07,  6.8D-08, -9.4D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101     -1.024372   7 H  s               104     -1.024372   8 H  s         
+   107      1.024371   9 H  s               110      1.024371  10 H  s         
+   100      0.960567   7 H  s               103      0.960567   8 H  s         
+   106     -0.960566   9 H  s               109     -0.960566  10 H  s         
+    53     -0.766522   3 C  px               76     -0.766522   4 C  px        
+
+ Vector   83  Occ=0.000000D+00  E= 2.490133D+00
+              MO Center=  2.1D-08, -6.9D-08, -7.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.872697   7 H  s               104     -0.872697   8 H  s         
+   107     -0.872697   9 H  s               110      0.872697  10 H  s         
+   100     -0.791440   7 H  s               103      0.791440   8 H  s         
+   106      0.791440   9 H  s               109     -0.791440  10 H  s         
+    53      0.733443   3 C  px               76     -0.733443   4 C  px        
+
+ Vector   84  Occ=0.000000D+00  E= 2.507554D+00
+              MO Center= -1.7D-08, -2.9D-07, -1.0D+00, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      7.212561   3 C  s                83     -7.212562   4 C  s         
+    39     -2.457186   2 C  py               62     -1.853718   3 C  py        
+    85     -1.853718   4 C  py              101     -1.742139   7 H  s         
+   104      1.742139   8 H  s               107     -1.742139   9 H  s         
+   110      1.742139  10 H  s               100      1.261487   7 H  s         
+
+ Vector   85  Occ=0.000000D+00  E= 2.626048D+00
+              MO Center=  2.7D-10,  8.2D-08, -2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      5.538155   2 C  s                60     -2.846674   3 C  s         
+    83     -2.846675   4 C  s                95      1.227592   5 H  s         
+    98      1.227592   6 H  s                94     -1.041860   5 H  s         
+    97     -1.041860   6 H  s                10      0.983328   1 O  s         
+    40     -0.908391   2 C  pz               93      0.735394   5 H  s         
+
+ Vector   86  Occ=0.000000D+00  E= 2.673197D+00
+              MO Center= -3.8D-10,  1.6D-09,  1.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.458118   2 C  px               26     -1.201479   2 C  px        
+    34     -0.857517   2 C  px               20     -0.454937   1 O  dxz       
+    43     -0.345276   2 C  dxz              66     -0.331747   3 C  dxz       
+    89     -0.331747   4 C  dxz              65      0.273494   3 C  dxy       
+    88     -0.273494   4 C  dxy              38      0.265775   2 C  px        
+
+ Vector   87  Occ=0.000000D+00  E= 2.849107D+00
+              MO Center=  9.3D-10, -3.6D-09,  1.1D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.801786   1 O  dxx              21     -0.798412   1 O  dyy       
+    37     -0.390178   2 C  s                67      0.376226   3 C  dyy       
+    90      0.376226   4 C  dyy              32      0.306459   2 C  pz        
+    52     -0.304879   3 C  s                75     -0.304879   4 C  s         
+    56     -0.219097   3 C  s                79     -0.219097   4 C  s         
+
+ Vector   88  Occ=0.000000D+00  E= 2.880926D+00
+              MO Center=  1.7D-09, -7.9D-09, -1.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      3.318929   3 C  s                83     -3.318929   4 C  s         
+    39     -1.669215   2 C  py               35     -1.253840   2 C  py        
+    31      0.928709   2 C  py               27     -0.904475   2 C  py        
+    62     -0.838720   3 C  py               85     -0.838720   4 C  py        
+    54     -0.572237   3 C  py               77     -0.572237   4 C  py        
+
+ Vector   89  Occ=0.000000D+00  E= 2.884133D+00
+              MO Center= -2.1D-09, -2.6D-10,  1.1D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.639723   1 O  dxy              42     -0.510808   2 C  dxy       
+    66      0.346473   3 C  dxz              89     -0.346473   4 C  dxz       
+    99      0.229990   7 H  s               102     -0.229990   8 H  s         
+   105     -0.229990   9 H  s               108      0.229990  10 H  s         
+   100     -0.211472   7 H  s               103      0.211472   8 H  s         
+
+ Vector   90  Occ=0.000000D+00  E= 2.967019D+00
+              MO Center=  7.7D-10,  1.2D-08, -2.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      4.366537   2 C  s                33     -2.873626   2 C  s         
+    60     -2.063693   3 C  s                83     -2.063693   4 C  s         
+    41      1.137688   2 C  dxx              40     -1.105671   2 C  pz        
+    29     -1.056843   2 C  s                36      0.890268   2 C  pz        
+    46      0.894384   2 C  dzz              56      0.889776   3 C  s         
+
+ Vector   91  Occ=0.000000D+00  E= 3.070908D+00
+              MO Center= -1.3D-09,  1.8D-08, -7.0D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53      1.031149   3 C  px               76     -1.031149   4 C  px        
+    49     -0.784000   3 C  px               72      0.784000   4 C  px        
+    57     -0.576088   3 C  px               80      0.576088   4 C  px        
+    99     -0.531702   7 H  s               102      0.531702   8 H  s         
+   105      0.531702   9 H  s               108     -0.531702  10 H  s         
+
+ Vector   92  Occ=0.000000D+00  E= 3.111315D+00
+              MO Center= -7.4D-10, -3.5D-08, -2.0D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      2.468758   3 C  s                83     -2.468759   4 C  s         
+    56     -1.681685   3 C  s                79      1.681685   4 C  s         
+    39     -1.485103   2 C  py               35      0.972345   2 C  py        
+    59     -0.764909   3 C  pz               82      0.764909   4 C  pz        
+    93     -0.719582   5 H  s                96      0.719583   6 H  s         
+
+ Vector   93  Occ=0.000000D+00  E= 3.157669D+00
+              MO Center=  8.6D-09, -1.8D-08, -6.0D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53      0.984450   3 C  px               76      0.984450   4 C  px        
+    49     -0.738885   3 C  px               72     -0.738885   4 C  px        
+    57     -0.710026   3 C  px               80     -0.710026   4 C  px        
+    30     -0.586985   2 C  px               34      0.544069   2 C  px        
+    99     -0.532848   7 H  s               102     -0.532848   8 H  s         
+
+ Vector   94  Occ=0.000000D+00  E= 3.175176D+00
+              MO Center= -5.3D-09,  1.3D-07, -4.0D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.977842   2 C  s                14     -1.782425   1 O  s         
+    37      1.768270   2 C  s                36      1.365848   2 C  pz        
+    46     -0.984370   2 C  dzz              60     -0.841644   3 C  s         
+    83     -0.841644   4 C  s                55     -0.824355   3 C  pz        
+    78     -0.824355   4 C  pz               17      0.682858   1 O  pz        
+
+ Vector   95  Occ=0.000000D+00  E= 3.205195D+00
+              MO Center= -1.8D-09, -1.7D-07, -4.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      3.092829   3 C  s                79      3.092829   4 C  s         
+    37     -2.287045   2 C  s                60      1.550697   3 C  s         
+    83      1.550697   4 C  s                64     -1.015357   3 C  dxx       
+    87     -1.015357   4 C  dxx              14     -0.980702   1 O  s         
+    69     -0.970859   3 C  dzz              92     -0.970859   4 C  dzz       
+
+ Vector   96  Occ=0.000000D+00  E= 3.267754D+00
+              MO Center= -1.1D-10,  2.2D-08,  3.7D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.573636   2 C  s                14     -1.502472   1 O  s         
+    37      1.469591   2 C  s                32     -1.407929   2 C  pz        
+    46     -1.332952   2 C  dzz              44     -0.942098   2 C  dyy       
+    29      0.859549   2 C  s                28      0.849400   2 C  pz        
+    56     -0.815493   3 C  s                79     -0.815495   4 C  s         
+
+ Vector   97  Occ=0.000000D+00  E= 3.279313D+00
+              MO Center=  2.8D-09,  3.7D-08, -8.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      4.680241   3 C  s                79     -4.680240   4 C  s         
+    35     -2.133465   2 C  py               60      1.289988   3 C  s         
+    83     -1.289988   4 C  s                64     -1.194129   3 C  dxx       
+    87      1.194128   4 C  dxx              69     -1.042869   3 C  dzz       
+    92      1.042869   4 C  dzz              58     -0.935054   3 C  py        
+
+ Vector   98  Occ=0.000000D+00  E= 3.363039D+00
+              MO Center= -1.8D-10, -8.6D-10,  1.0D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.749067   1 O  dxz              43      1.012450   2 C  dxz       
+    30      0.614411   2 C  px               11     -0.433037   1 O  px        
+    26     -0.329567   2 C  px               53      0.297259   3 C  px        
+    76      0.297259   4 C  px               15      0.236269   1 O  px        
+    66     -0.233400   3 C  dxz              89     -0.233400   4 C  dxz       
+
+ Vector   99  Occ=0.000000D+00  E= 3.522014D+00
+              MO Center=  1.8D-11, -5.1D-09,  9.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.752098   1 O  dyz              45      1.317254   2 C  dyz       
+    56     -1.318803   3 C  s                79      1.318803   4 C  s         
+    60      1.295525   3 C  s                83     -1.295525   4 C  s         
+    39     -1.053355   2 C  py               35      0.895224   2 C  py        
+    12     -0.687157   1 O  py               58      0.515784   3 C  py        
+
+ Vector  100  Occ=0.000000D+00  E= 3.775549D+00
+              MO Center=  1.6D-10,  7.3D-11,  9.2D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.733416   1 O  s                13     -1.879087   1 O  pz        
+    46     -1.529051   2 C  dzz              36     -1.479933   2 C  pz        
+    23      1.038137   1 O  dzz              44     -0.980567   2 C  dyy       
+    33     -0.960661   2 C  s                14      0.750351   1 O  s         
+    54     -0.738616   3 C  py               77      0.738616   4 C  py        
+
+ Vector  101  Occ=0.000000D+00  E= 4.077308D+00
+              MO Center= -1.5D-10,  3.7D-08, -2.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      2.919123   2 C  py               45     -2.229356   2 C  dyz       
+    54      1.455674   3 C  py               77      1.455674   4 C  py        
+    60      1.437675   3 C  s                83     -1.437675   4 C  s         
+    68      1.262497   3 C  dyz              91      1.262497   4 C  dyz       
+    27     -1.088624   2 C  py               39     -0.966292   2 C  py        
+
+ Vector  102  Occ=0.000000D+00  E= 4.086478D+00
+              MO Center=  4.5D-10, -3.7D-08,  2.7D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      2.675369   2 C  pz               37     -2.059346   2 C  s         
+    44     -1.626802   2 C  dyy              10     -1.385552   1 O  s         
+    54     -1.148645   3 C  py               77      1.148645   4 C  py        
+    13      1.071480   1 O  pz               33      1.015133   2 C  s         
+    60      0.926302   3 C  s                83      0.926302   4 C  s         
+
+ Vector  103  Occ=0.000000D+00  E= 5.037666D+00
+              MO Center=  2.4D-11, -1.1D-12,  1.4D+00, r^2= 6.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.593949   1 O  px                3     -1.281561   1 O  px        
+    11     -1.041223   1 O  px               38     -0.677496   2 C  px        
+    15      0.611606   1 O  px               34      0.305329   2 C  px        
+    61      0.241758   3 C  px               84      0.241758   4 C  px        
+    43     -0.177310   2 C  dxz              57     -0.150828   3 C  px        
+
+ Vector  104  Occ=0.000000D+00  E= 5.164144D+00
+              MO Center= -5.6D-13, -8.7D-10,  1.4D+00, r^2= 6.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      4.989008   3 C  s                83     -4.989008   4 C  s         
+    39     -3.717237   2 C  py                8      1.673276   1 O  py        
+    12     -1.321142   1 O  py                4     -1.285703   1 O  py        
+    35      1.127582   2 C  py               16      0.972597   1 O  py        
+    63      0.854186   3 C  pz               86     -0.854186   4 C  pz        
+
+ Vector  105  Occ=0.000000D+00  E= 5.623763D+00
+              MO Center= -1.2D-11,  6.0D-10,  1.5D+00, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      2.003308   1 O  pz               10     -2.011428   1 O  s         
+    14      1.936910   1 O  s                37     -1.912152   2 C  s         
+    32      1.348575   2 C  pz                5     -1.182896   1 O  pz        
+     6     -0.968274   1 O  s                46      0.920423   2 C  dzz       
+    21      0.783955   1 O  dyy              18      0.743706   1 O  dxx       
+
+ Vector  106  Occ=0.000000D+00  E= 6.542239D+00
+              MO Center=  4.0D-12,  6.2D-10,  1.1D+00, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.110743   1 O  s                23     -1.925544   1 O  dzz       
+    10      1.792371   1 O  s                18     -1.441876   1 O  dxx       
+    21     -1.396944   1 O  dyy              36     -1.300130   2 C  pz        
+     9      1.218140   1 O  pz               32      1.187145   2 C  pz        
+    46      0.817966   2 C  dzz              33     -0.784308   2 C  s         
+
+ Vector  107  Occ=0.000000D+00  E= 2.654332D+01
+              MO Center=  8.9D-13,  1.1D-09,  1.9D-01, r^2= 1.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.592375   2 C  s                24     -2.115780   2 C  s         
+    33     -1.285058   2 C  s                29     -1.096939   2 C  s         
+    37      0.911362   2 C  s                44      0.801729   2 C  dyy       
+    46      0.717257   2 C  dzz              41      0.674338   2 C  dxx       
+    60     -0.487146   3 C  s                83     -0.487146   4 C  s         
+
+ Vector  108  Occ=0.000000D+00  E= 2.656447D+01
+              MO Center=  7.8D-14,  7.3D-07, -6.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.828603   3 C  s                71     -1.828602   4 C  s         
+    47     -1.496353   3 C  s                70      1.496352   4 C  s         
+    56     -1.305302   3 C  s                79      1.305301   4 C  s         
+    52     -0.727689   3 C  s                75      0.727688   4 C  s         
+    60     -0.614196   3 C  s                83      0.614196   4 C  s         
+
+ Vector  109  Occ=0.000000D+00  E= 2.656512D+01
+              MO Center=  1.1D-12, -7.3D-07, -6.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.825966   3 C  s                71      1.825967   4 C  s         
+    47     -1.494549   3 C  s                70     -1.494549   4 C  s         
+    37      1.237573   2 C  s                56     -0.910791   3 C  s         
+    79     -0.910791   4 C  s                60     -0.797986   3 C  s         
+    83     -0.797986   4 C  s                52     -0.780143   3 C  s         
+
+ Vector  110  Occ=0.000000D+00  E= 5.541430D+01
+              MO Center=  1.3D-15,  4.2D-12,  1.4D+00, r^2= 7.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      2.722625   1 O  s                 1     -2.323592   1 O  s         
+     6     -1.079033   1 O  s                10     -0.674687   1 O  s         
+    23      0.628241   1 O  dzz              18      0.585985   1 O  dxx       
+    21      0.582068   1 O  dyy              36      0.330846   2 C  pz        
+    33      0.206535   2 C  s                37     -0.198711   2 C  s         
 
 
  center of mass
@@ -2103,18 +3519,18 @@ File balance: exchanges=     3  moved=    47  time=   0.0
 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000    -16.000000    -16.000000     32.000000
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.632201     -0.910474     -0.910474      0.188746
+     1   0 0 1     -1.625633     -0.907189     -0.907189      0.188746
 
-     2   2 0 0    -18.061625    -14.541834    -14.541834     11.022043
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   2 0 0    -18.062619    -14.542331    -14.542331     11.022043
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0    -17.823665    -73.883013    -73.883013    129.942360
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2    -22.206460    -58.852272    -58.852272     95.498085
+     2   0 2 0    -17.801016    -73.871688    -73.871688    129.942360
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2    -22.200893    -58.849489    -58.849489     95.498085
 
 
  Parallel integral file used     266 records with       0 large values
@@ -2125,18 +3541,18 @@ File balance: exchanges=     3  moved=    47  time=   0.0
 
             General Information
             -------------------
-           No. of orbitals :   220
-            Alpha orbitals :   110
-             Beta orbitals :   110
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :   110
+           No. of orbitals :     220
+            Alpha orbitals :     110
+             Beta orbitals :     110
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :     110
         Use of symmetry is : off
       Symmetry adaption is : off
-         Schwarz screening : 0.10D-07
+         Schwarz screening :  0.10D-07
 
               XC Information
               --------------
@@ -2151,17 +3567,17 @@ File balance: exchanges=     3  moved=    47  time=   0.0
              -----------------
           Calculation type : TDDFT             
          Wavefunction type : Restricted singlets
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-              No. of roots :    10
-          Max subspacesize :  6000
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :      32
+           Alpha electrons :      16
+            Beta electrons :      16
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
+        Davidson threshold :  0.10D-03
 
  solvent parameters
  solvname_short: acetntrl
@@ -2224,16 +3640,16 @@ File balance: exchanges=     3  moved=    47  time=   0.0
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
-    1    1   16   17 a        -0.260    -0.026     6.365
-    2    1   16   18 a        -0.260     0.004     7.199
-    3    1   16   19 a        -0.260     0.034     8.000
-    4    1   16   20 a        -0.260     0.044     8.270
-    5    1   16   21 a        -0.260     0.049     8.412
-    6    1   16   22 a        -0.260     0.063     8.810
-    7    1   16   23 a        -0.260     0.070     8.986
-    8    1   15   17 a        -0.361    -0.026     9.104
-    9    1   16   24 a        -0.260     0.079     9.234
-   10    1   16   25 a        -0.260     0.085     9.384
+    1    1   16   17 a        -0.260    -0.027     6.364
+    2    1   16   18 a        -0.260     0.004     7.198
+    3    1   16   19 a        -0.260     0.034     8.001
+    4    1   16   20 a        -0.260     0.044     8.272
+    5    1   16   21 a        -0.260     0.049     8.411
+    6    1   16   22 a        -0.260     0.063     8.808
+    7    1   16   23 a        -0.260     0.070     8.987
+    8    1   15   17 a        -0.361    -0.027     9.103
+    9    1   16   24 a        -0.260     0.079     9.235
+   10    1   16   25 a        -0.260     0.084     9.382
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -2241,135 +3657,166 @@ File balance: exchanges=     3  moved=    47  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.52E+00   0.10+100       54.3
-    2     30       0     0.15E+00   0.52E-01      105.3
-    3     50       0     0.88E-01   0.27E-01      105.7
-    4     70       0     0.11E-01   0.95E-02      105.2
-    5     90       1     0.28E-02   0.14E-03      105.4
-    6    108       3     0.96E-03   0.41E-05       95.9
-    7    122       8     0.40E-03   0.32E-06       75.9
-    8    126       9     0.14E-03   0.55E-07       25.0
-    9    128      10     0.96E-04   0.51E-08       15.3
+    1     10       0     0.52E+00   0.10+100       33.9
+    2     30       0     0.15E+00   0.52E-01       54.5
+    3     50       0     0.88E-01   0.27E-01       55.4
+    4     70       0     0.11E-01   0.95E-02       57.2
+    5     90       1     0.28E-02   0.14E-03       55.9
+    6    108       3     0.96E-03   0.41E-05       48.9
+    7    122       8     0.40E-03   0.32E-06       42.2
+    8    126       9     0.14E-03   0.55E-07       16.8
+    9    128      10     0.97E-04   0.51E-08       13.5
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
 
-  Ground state a        -193.221530535806 a.u.
+  Ground state a        -193.221453160443 a.u.
 
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.165687173 a.u.                4.5086 eV 
+  Root   1 singlet a              0.165619274 a.u.                4.5067 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.76277  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.   16  a   ---  Virt.   17  a   -0.99595 X
-     Occ.   16  a   ---  Virt.   21  a   -0.06338 X
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.76206  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000140
+     Magnetic Dipole                               0.0000021824
+     Total Oscillator Strength                     0.0000021965
+
+     Occ.   16  a   ---  Virt.   17  a   -0.99596 X
+     Occ.   16  a   ---  Virt.   21  a   -0.06325 X
   ----------------------------------------------------------------------------
-  Root   2 singlet a              0.230834076 a.u.                6.2813 eV 
+  Root   2 singlet a              0.230821454 a.u.                6.2810 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.56627   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.22192  ZZ  0.00000
-     Dipole Oscillator Strength                         0.04935
-
-     Occ.   16  a   ---  Virt.   18  a   -0.99069 X
-     Occ.   16  a   ---  Virt.   20  a    0.12249 X
+     Transition Moments    X -0.00000   Y -0.56444   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.21281  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0490260614
+     Electric Quadrupole                           0.0000000030
+     Magnetic Dipole                               0.0000005118
+     Total Oscillator Strength                     0.0490265761
+
+     Occ.   16  a   ---  Virt.   18  a    0.99073 X
+     Occ.   16  a   ---  Virt.   20  a   -0.12212 X
   ----------------------------------------------------------------------------
-  Root   3 singlet a              0.266981115 a.u.                7.2649 eV 
+  Root   3 singlet a              0.267010864 a.u.                7.2657 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.03623
-     Transition Moments   XX -0.43514  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -2.40159  YZ  0.00000  ZZ -1.04972
-     Dipole Oscillator Strength                         0.00023
-
-     Occ.   15  a   ---  Virt.   17  a   -0.14412 X
-     Occ.   16  a   ---  Virt.   19  a   -0.98306 X
-     Occ.   16  a   ---  Virt.   23  a   -0.09247 X
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.03461
+     Transition Moments   XX  0.43505  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  2.39914  YZ -0.00000  ZZ  1.04955
+     Dipole Oscillator Strength                    0.0002132100
+     Electric Quadrupole                           0.0000001023
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0002133124
+
+     Occ.   15  a   ---  Virt.   17  a    0.14417 X
+     Occ.   16  a   ---  Virt.   19  a    0.98309 X
+     Occ.   16  a   ---  Virt.   23  a    0.09209 X
   ----------------------------------------------------------------------------
-  Root   4 singlet a              0.271033858 a.u.                7.3752 eV 
+  Root   4 singlet a              0.271090766 a.u.                7.3768 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.05161   Z  0.00000
+     Transition Moments    X -0.00000   Y -0.04846   Z  0.00000
      Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -2.36365  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00048
-
-     Occ.   16  a   ---  Virt.   18  a   -0.12169 X
-     Occ.   16  a   ---  Virt.   20  a   -0.98724 X
-     Occ.   16  a   ---  Virt.   25  a    0.08465 X
+     Transition Moments   YY  0.00000  YZ  2.36186  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0004244881
+     Electric Quadrupole                           0.0000005918
+     Magnetic Dipole                               0.0000001449
+     Total Oscillator Strength                     0.0004252248
+
+     Occ.   16  a   ---  Virt.   18  a    0.12132 X
+     Occ.   16  a   ---  Virt.   20  a    0.98726 X
+     Occ.   16  a   ---  Virt.   25  a   -0.08480 X
   ----------------------------------------------------------------------------
-  Root   5 singlet a              0.276196305 a.u.                7.5157 eV 
+  Root   5 singlet a              0.276188743 a.u.                7.5155 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  1.03382  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.   16  a   ---  Virt.   17  a    0.06173 X
-     Occ.   16  a   ---  Virt.   21  a   -0.99254 X
-     Occ.   16  a   ---  Virt.   26  a   -0.09364 X
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  1.03313  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000001197
+     Magnetic Dipole                               0.0000000014
+     Total Oscillator Strength                     0.0000001212
+
+     Occ.   16  a   ---  Virt.   17  a    0.06162 X
+     Occ.   16  a   ---  Virt.   21  a   -0.99260 X
+     Occ.   16  a   ---  Virt.   26  a   -0.09308 X
   ----------------------------------------------------------------------------
-  Root   6 singlet a              0.294217119 a.u.                8.0061 eV 
+  Root   6 singlet a              0.294128088 a.u.                8.0036 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.51456   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -0.31760  ZZ  0.00000
-     Dipole Oscillator Strength                         0.05193
-
-     Occ.   13  a   ---  Virt.   17  a   -0.05282 X
-     Occ.   16  a   ---  Virt.   22  a   -0.98544 X
-     Occ.   16  a   ---  Virt.   25  a   -0.11259 X
-     Occ.   16  a   ---  Virt.   27  a    0.09634 X
+     Transition Moments    X -0.00000   Y -0.51666   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.32900  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0523424702
+     Electric Quadrupole                           0.0000000147
+     Magnetic Dipole                               0.0000001885
+     Total Oscillator Strength                     0.0523426734
+
+     Occ.   13  a   ---  Virt.   17  a    0.05292 X
+     Occ.   16  a   ---  Virt.   22  a    0.98538 X
+     Occ.   16  a   ---  Virt.   25  a    0.11369 X
+     Occ.   16  a   ---  Virt.   27  a   -0.09553 X
   ----------------------------------------------------------------------------
-  Root   7 singlet a              0.299058755 a.u.                8.1378 eV 
+  Root   7 singlet a              0.299104160 a.u.                8.1390 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.64646
-     Transition Moments   XX -0.06292  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.60521  YZ  0.00000  ZZ  0.05822
-     Dipole Oscillator Strength                         0.08332
-
-     Occ.   16  a   ---  Virt.   19  a    0.08812 X
-     Occ.   16  a   ---  Virt.   23  a   -0.99022 X
-     Occ.   16  a   ---  Virt.   28  a    0.06512 X
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.64606
+     Transition Moments   XX -0.06360  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.59867  YZ -0.00000  ZZ  0.05896
+     Dipole Oscillator Strength                    0.0832301990
+     Electric Quadrupole                           0.0000000177
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0832302167
+
+     Occ.   16  a   ---  Virt.   19  a    0.08776 X
+     Occ.   16  a   ---  Virt.   23  a   -0.99025 X
+     Occ.   16  a   ---  Virt.   28  a    0.06507 X
   ----------------------------------------------------------------------------
-  Root   8 singlet a              0.299988258 a.u.                8.1631 eV 
+  Root   8 singlet a              0.300033208 a.u.                8.1643 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.04738  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.    9  a   ---  Virt.   17  a    0.10687 X
-     Occ.   14  a   ---  Virt.   17  a    0.99230 X
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.04638  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000003
+     Magnetic Dipole                               0.0000003759
+     Total Oscillator Strength                     0.0000003762
+
+     Occ.    9  a   ---  Virt.   17  a   -0.10688 X
+     Occ.   14  a   ---  Virt.   17  a   -0.99230 X
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.309602868 a.u.                8.4247 eV 
+  Root   9 singlet a              0.309637876 a.u.                8.4257 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.31445   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00991
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.02041
+     Transition Moments    X  0.31430   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00885
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0203911946
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000602
+     Total Oscillator Strength                     0.0203912548
 
-     Occ.   16  a   ---  Virt.   24  a    0.99944 X
+     Occ.   16  a   ---  Virt.   24  a   -0.99944 X
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.309850370 a.u.                8.4315 eV 
+  Root  10 singlet a              0.309789338 a.u.                8.4298 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.19653   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -0.00886  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00798
-
-     Occ.   13  a   ---  Virt.   17  a    0.05242 X
-     Occ.   16  a   ---  Virt.   20  a    0.07982 X
-     Occ.   16  a   ---  Virt.   22  a   -0.12696 X
-     Occ.   16  a   ---  Virt.   25  a    0.97639 X
-     Occ.   16  a   ---  Virt.   27  a   -0.13291 X
+     Transition Moments    X  0.00000   Y  0.19489   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.02660  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0078442505
+     Electric Quadrupole                           0.0000000001
+     Magnetic Dipole                               0.0000000694
+     Total Oscillator Strength                     0.0078443200
+
+     Occ.   13  a   ---  Virt.   17  a   -0.05084 X
+     Occ.   16  a   ---  Virt.   20  a   -0.07995 X
+     Occ.   16  a   ---  Virt.   22  a    0.12784 X
+     Occ.   16  a   ---  Virt.   25  a   -0.97643 X
+     Occ.   16  a   ---  Virt.   27  a    0.13235 X
 
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -193.221530535806
-        Excitation energy =      0.165687173340
-     Excited state energy =   -193.055843362466
+      Ground state energy =   -193.221453160443
+        Excitation energy =      0.165619274379
+     Excited state energy =   -193.055833886063
 
+  stored tddft:energy   -193.05583388606337     
  fn_civecs: ./ActnAcntrl_VEMExc_TDB3LYP.civecs_singlet                                                                                                                                                                                                                     
 
   CI vectors are stored in ./ActnAcntrl_VEMExc_TDB3LYP.cive
@@ -2433,9 +3880,10 @@ File balance: exchanges=     3  moved=    47  time=   0.0
  Number of Singlet roots   1
  Singlet roots    1
 
- Start at time  cpu:     1660.6s  wall:     2107.2s
+ Start at time  cpu:      991.9s  wall:      991.9s
 
-TDDFT Energy Check(  1) =       0.16568717328435
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.16561927434366
 
 
 Iterative solution of linear equations
@@ -2444,20 +3892,38 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time   2171.6
+        Start time   1037.0
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    5.65D-01    2184.2
-     2      2    2.15D-02    2196.7
-     3      3    4.53D-03    2209.3
-     4      4    6.37D-04    2222.1
-     5      5    1.09D-04    2234.4
-     6      6    5.63D-05    2246.2
-     7      7    1.19D-05    2257.9
-     8      8    1.96D-06    2270.0
-     Dipole Moment    X  0.00000   Y  0.00000   Z -1.37685
+     1      1    5.66D-01    1047.1
+     2      2    2.15D-02    1058.9
+     3      3    4.52D-03    1069.2
+     4      4    6.38D-04    1078.3
+     5      5    1.10D-04    1088.0
+     6      6    5.64D-05    1098.0
+     7      7    1.19D-05    1108.4
+     8      8    1.97D-06    1119.1
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -1.181833
+
+     2   2 0 0    -19.255505
+     2   1 1 0     -0.000000
+     2   1 0 1     -0.000000
+     2   0 2 0    -17.135221
+     2   0 1 1     -0.000000
+     2   0 0 2    -21.230985
+
 
      No. of electrons (tr(P*S)):     0.3200000E+02
 
@@ -2470,18 +3936,18 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #2
- (1)          GS equilibrium total free energy =      -193.2217014163
- (2)               GS polarization free energy =        -0.0112179129 (   -0.3053 eV)
- (3)                 GSRF ES total free energy =      -193.0534729572
- (4)          GSRF ES polarization free energy =        -0.0052631295 (   -0.1432 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.1682284592 (    4.5777 eV)
- (6)                  VEM ES total free energy =      -193.0552396596
- (7)           VEM ES polarization free energy =        -0.0060377129 (   -0.1643 eV)
- (8)        fast polarization component of (7) =        -0.0031926305 (   -0.0869 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0007745834 (   -0.0211 eV)
- (10) VEM vertical excitation energy (6) - (1) =         0.1664617567 (    4.5297 eV)
-
- TDDFT Gradient time  cpu:      229.4s  wall:      288.8s
+ (1)          GS equilibrium total free energy =      -193.2215874522
+ (2)               GS polarization free energy =        -0.0110327051 (   -0.3002 eV)
+ (3)                 GSRF ES total free energy =      -193.0535171566
+ (4)          GSRF ES polarization free energy =        -0.0052375440 (   -0.1425 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1680702957 (    4.5734 eV)
+ (6)                  VEM ES total free energy =      -193.0552231346
+ (7)           VEM ES polarization free energy =        -0.0059825873 (   -0.1628 eV)
+ (8)        fast polarization component of (7) =        -0.0031513356 (   -0.0858 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0007450433 (   -0.0203 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.1663643176 (    4.5270 eV)
+
+ TDDFT Gradient time  cpu:      199.9s  wall:      199.9s
 
                                  NWChem DFT Module
                                  -----------------
@@ -2516,29 +3982,10 @@ Iterative solution of linear equations
           ---------------
           -cosmo- solvent
           ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  35.69
- charge screening approach     =   2
  screen = (eps-1)/(eps    )    =   0.97198
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.000
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  2.168
-    2  6.000  1.850
-    3  6.000  1.850
-    4  6.000  1.850
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
-    8  1.000  1.200
-    9  1.000  1.200
-   10  1.000  1.200
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -2571,6 +4018,24 @@ Iterative solution of linear equations
  number of -cosmo- surface points =      528
  molecular surface =    112.789 angstrom**2
  molecular volume  =     65.683 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  2.168
+    2  6.000  1.850
+    3  6.000  1.850
+    4  6.000  1.850
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
+    8  1.000  1.200
+    9  1.000  1.200
+   10  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -2590,12 +4055,12 @@ Iterative solution of linear equations
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:   110
                      number of shells:    58
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -2625,478 +4090,1162 @@ Iterative solution of linear equations
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
 
  Loading old vectors from job with title :
 
 
 
-   Time after variat. SCF:   1890.1
-   Time prior to 1st pass:   1890.1
+   Time after variat. SCF:   1191.9
+   Time prior to 1st pass:   1191.9
 
  Integral file          = ./ActnAcntrl_VEMExc_TDB3LYP.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =    146        Max. records in file   =  16981
+ Max. records in memory =    147        Max. records in file   = 120069
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 1.290D+06 #integrals = 1.151D+07 #direct =  0.0% #cached =100.0%
 
 
-File balance: exchanges=     3  moved=    47  time=   0.0
+File balance: exchanges=     3  moved=    42  time=   0.0
 
 
  Grid_pts file          = ./ActnAcntrl_VEMExc_TDB3LYP.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     20        Max. recs in file   =     90564
+ Max. records in memory =     20        Max. recs in file   =    640324
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        3.28             3284650
+           Heap Space remaining (MW):        3.22             3219116
           Stack Space remaining (MW):       13.11            13106348
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0          1   -193.2215340782 -3.12D+02  0.00D+00            1895.0
- d= 0,ls=0.0          2   -193.2215340782 -5.68D-14  0.00D+00            1897.6
+ d= 0,ls=0.0          1   -193.2214566050 -3.12D+02  0.00D+00            1193.9
+ d= 0,ls=0.0          2   -193.2214566050  0.00D+00  0.00D+00            1195.0
+
+
+         Total DFT energy =     -193.221456604991
+      One electron energy =     -496.894655431636
+           Coulomb energy =      211.661553345703
+    Exchange-Corr. energy =      -27.093559499246
+ Nuclear repulsion energy =      119.234410856353
+
+             COSMO energy =       -0.129205876165
+
+ Numeric. integr. density =       32.000017868231
+
+     Total iterative time =      3.0s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.912199D+01
+              MO Center= -1.6D-14, -2.5D-13,  1.4D+00, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.551759   1 O  s                 2      0.466304   1 O  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.027406D+01
+              MO Center= -1.8D-14,  2.5D-11,  1.9D-01, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.563670   2 C  s                25      0.459535   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.017433D+01
+              MO Center= -2.8D-13,  1.3D-04, -6.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.398560   3 C  s                70     -0.398522   4 C  s         
+    48      0.324844   3 C  s                71     -0.324812   4 C  s         
+
+ Vector    4  Occ=2.000000D+00  E=-1.017432D+01
+              MO Center= -3.1D-13, -1.3D-04, -6.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.398519   3 C  s                70      0.398558   4 C  s         
+    48      0.324825   3 C  s                71      0.324857   4 C  s         
+
+ Vector    5  Occ=2.000000D+00  E=-1.055706D+00
+              MO Center= -5.2D-13,  3.1D-10,  1.0D+00, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.488582   1 O  s                10      0.345745   1 O  s         
+    29      0.265233   2 C  s                 2     -0.170699   1 O  s         
+    32      0.111678   2 C  pz                9     -0.110445   1 O  pz        
+     1     -0.106214   1 O  s                25     -0.101485   2 C  s         
+    28      0.088726   2 C  pz               33      0.080963   2 C  s         
+
+ Vector    6  Occ=2.000000D+00  E=-7.692328D-01
+              MO Center= -2.4D-10,  5.5D-09, -4.3D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.281251   3 C  s                75      0.281251   4 C  s         
+    29      0.220381   2 C  s                56      0.177351   3 C  s         
+    79      0.177351   4 C  s                 6     -0.170891   1 O  s         
+    10     -0.143634   1 O  s                37     -0.132460   2 C  s         
+    32     -0.118627   2 C  pz               33      0.112842   2 C  s         
+
+ Vector    7  Occ=2.000000D+00  E=-7.097421D-01
+              MO Center= -8.5D-10, -6.1D-09, -5.2D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.322037   3 C  s                75     -0.322037   4 C  s         
+    56      0.237507   3 C  s                79     -0.237507   4 C  s         
+    31      0.135544   2 C  py               48     -0.119772   3 C  s         
+    71      0.119772   4 C  s                27      0.084433   2 C  py        
+    47     -0.077404   3 C  s                70      0.077404   4 C  s         
+
+ Vector    8  Occ=2.000000D+00  E=-5.364550D-01
+              MO Center=  4.2D-10,  9.4D-09,  4.4D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.356275   2 C  s                33      0.291700   2 C  s         
+    10     -0.266763   1 O  s                 6     -0.214843   1 O  s         
+     9     -0.153914   1 O  pz               56     -0.144576   3 C  s         
+    79     -0.144576   4 C  s                54     -0.131201   3 C  py        
+    77      0.131201   4 C  py               25     -0.121641   2 C  s         
+
+ Vector    9  Occ=2.000000D+00  E=-4.647712D-01
+              MO Center=  5.9D-10, -3.5D-08, -1.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      0.333740   3 C  s                83     -0.333740   4 C  s         
+    31     -0.219833   2 C  py               39     -0.199570   2 C  py        
+     8     -0.191641   1 O  py               55     -0.167345   3 C  pz        
+    78      0.167345   4 C  pz               27     -0.155685   2 C  py        
+    12     -0.144567   1 O  py               35     -0.141898   2 C  py        
+
+ Vector   10  Occ=2.000000D+00  E=-4.609118D-01
+              MO Center= -1.9D-08,  5.6D-09, -2.8D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.192651   2 C  px               53      0.179467   3 C  px        
+    76      0.179467   4 C  px                7      0.162751   1 O  px        
+    11      0.127963   1 O  px               26      0.122391   2 C  px        
+    57      0.120050   3 C  px               80      0.120050   4 C  px        
+    49      0.112284   3 C  px               72      0.112284   4 C  px        
+
+ Vector   11  Occ=2.000000D+00  E=-4.574939D-01
+              MO Center=  1.9D-08,  2.6D-08,  4.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.270883   1 O  s                 9      0.242566   1 O  pz        
+    32     -0.196734   2 C  pz                6      0.173949   1 O  s         
+     5      0.170609   1 O  pz               13      0.147936   1 O  pz        
+    54     -0.144164   3 C  py               77      0.144164   4 C  py        
+    28     -0.139641   2 C  pz               36     -0.120221   2 C  pz        
+
+ Vector   12  Occ=2.000000D+00  E=-4.005297D-01
+              MO Center=  4.9D-10,  9.9D-08, -1.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.201639   1 O  pz               55      0.191841   3 C  pz        
+    78      0.191841   4 C  pz               32     -0.157648   2 C  pz        
+    59      0.149011   3 C  pz               82      0.149011   4 C  pz        
+     5      0.143917   1 O  pz               10      0.129034   1 O  s         
+    13      0.128042   1 O  pz               51      0.124844   3 C  pz        
+
+ Vector   13  Occ=2.000000D+00  E=-4.000178D-01
+              MO Center= -1.8D-09,  9.4D-10, -9.0D-01, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53      0.232525   3 C  px               76     -0.232525   4 C  px        
+    57      0.171235   3 C  px               80     -0.171235   4 C  px        
+    49      0.147369   3 C  px               72     -0.147369   4 C  px        
+   100      0.129372   7 H  s               103     -0.129372   8 H  s         
+   106     -0.129372   9 H  s               109      0.129372  10 H  s         
+
+ Vector   14  Occ=2.000000D+00  E=-3.789288D-01
+              MO Center=  2.1D-09, -1.0D-07, -2.8D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    54      0.189652   3 C  py               77      0.189652   4 C  py        
+    94      0.160444   5 H  s                97     -0.160445   6 H  s         
+    58      0.150314   3 C  py               81      0.150314   4 C  py        
+    93      0.131352   5 H  s                96     -0.131352   6 H  s         
+    31     -0.128824   2 C  py               50      0.123895   3 C  py        
+
+ Vector   15  Occ=2.000000D+00  E=-3.610637D-01
+              MO Center= -1.0D-09, -6.1D-09,  4.5D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.320536   1 O  px               11      0.276885   1 O  px        
+     3      0.219033   1 O  px               30      0.157442   2 C  px        
+    53     -0.124947   3 C  px               76     -0.124947   4 C  px        
+    34      0.121540   2 C  px               26      0.102801   2 C  px        
+    57     -0.098357   3 C  px               80     -0.098357   4 C  px        
+
+ Vector   16  Occ=2.000000D+00  E=-2.603991D-01
+              MO Center= -2.6D-10, -3.5D-09,  7.8D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.375499   1 O  py               12      0.360932   1 O  py        
+    60     -0.289821   3 C  s                83      0.289821   4 C  s         
+     4      0.260192   1 O  py               39      0.224569   2 C  py        
+    56     -0.190904   3 C  s                79      0.190904   4 C  s         
+    58      0.133282   3 C  py               81      0.133282   4 C  py        
+
+ Vector   17  Occ=0.000000D+00  E=-2.653092D-02
+              MO Center= -5.6D-09,  3.7D-09,  2.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.595977   2 C  px               38      0.477615   2 C  px        
+    30      0.360602   2 C  px               11     -0.325410   1 O  px        
+    15     -0.323683   1 O  px                7     -0.260756   1 O  px        
+    61     -0.249525   3 C  px               84     -0.249525   4 C  px        
+    26      0.237975   2 C  px                3     -0.179746   1 O  px        
+
+ Vector   18  Occ=0.000000D+00  E= 4.130639D-03
+              MO Center= -1.4D-07,  1.1D-07, -3.7D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      2.513540   3 C  s                83      2.513539   4 C  s         
+    37     -2.099040   2 C  s                40      1.140930   2 C  pz        
+    14     -0.954127   1 O  s                56     -0.318700   3 C  s         
+    79     -0.318700   4 C  s                95     -0.297919   5 H  s         
+    98     -0.297918   6 H  s                62     -0.257575   3 C  py        
+
+ Vector   19  Occ=0.000000D+00  E= 3.362696D-02
+              MO Center= -8.7D-08, -3.2D-08, -6.1D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      5.422849   3 C  s                83     -5.422849   4 C  s         
+    39     -3.719018   2 C  py               62     -2.020516   3 C  py        
+    85     -2.020516   4 C  py               63      0.933093   3 C  pz        
+    86     -0.933093   4 C  pz               16      0.332137   1 O  py        
+    95      0.288487   5 H  s                98     -0.288487   6 H  s         
+
+ Vector   20  Occ=0.000000D+00  E= 4.360515D-02
+              MO Center= -2.0D-09, -3.0D-08, -6.2D-02, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      4.047444   2 C  s                60     -2.182513   3 C  s         
+    83     -2.182514   4 C  s                40     -1.912077   2 C  pz        
+    14      1.553092   1 O  s                62      0.903849   3 C  py        
+    85     -0.903849   4 C  py               63     -0.810098   3 C  pz        
+    86     -0.810098   4 C  pz               33     -0.365370   2 C  s         
+
+ Vector   21  Occ=0.000000D+00  E= 4.871635D-02
+              MO Center=  9.3D-09,  6.0D-07, -5.6D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      1.012349   3 C  px               84      1.012348   4 C  px        
+   101     -0.395795   7 H  s               104     -0.395795   8 H  s         
+   107      0.395795   9 H  s               110      0.395795  10 H  s         
+    38     -0.303687   2 C  px               53     -0.111877   3 C  px        
+    76     -0.111877   4 C  px               57     -0.099536   3 C  px        
+
+ Vector   22  Occ=0.000000D+00  E= 6.329324D-02
+              MO Center=  1.0D-09,  6.6D-09, -1.1D+00, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      4.772168   2 C  s                60     -2.308475   3 C  s         
+    83     -2.308475   4 C  s                40     -1.909978   2 C  pz        
+    62      1.603758   3 C  py               85     -1.603758   4 C  py        
+    33      0.333206   2 C  s                14      0.315203   1 O  s         
+    63      0.275141   3 C  pz               86      0.275141   4 C  pz        
+
+ Vector   23  Occ=0.000000D+00  E= 6.986925D-02
+              MO Center=  3.1D-08,  2.9D-08, -5.3D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      5.182818   3 C  s                83     -5.182818   4 C  s         
+    39     -2.839429   2 C  py               62     -1.199033   3 C  py        
+    85     -1.199033   4 C  py               63     -0.682497   3 C  pz        
+    86      0.682497   4 C  pz              101     -0.441256   7 H  s         
+   104      0.441256   8 H  s               107     -0.441256   9 H  s         
+
+ Vector   24  Occ=0.000000D+00  E= 7.899230D-02
+              MO Center= -1.5D-07, -3.8D-07, -3.3D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    61      1.502742   3 C  px               84     -1.502742   4 C  px        
+   101     -0.421205   7 H  s               104      0.421205   8 H  s         
+   107      0.421205   9 H  s               110     -0.421206  10 H  s         
+    57     -0.091273   3 C  px               80      0.091273   4 C  px        
+    53     -0.087176   3 C  px               76      0.087176   4 C  px        
+
+ Vector   25  Occ=0.000000D+00  E= 8.439001D-02
+              MO Center=  6.9D-08,  7.1D-08,  7.7D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      3.991294   2 C  pz               37     -2.469607   2 C  s         
+    63     -1.313348   3 C  pz               86     -1.313348   4 C  pz        
+    14     -1.160713   1 O  s                60      1.098259   3 C  s         
+    83      1.098262   4 C  s                33      0.724653   2 C  s         
+    95      0.643225   5 H  s                98      0.643225   6 H  s         
+
+ Vector   26  Occ=0.000000D+00  E= 9.865224D-02
+              MO Center=  6.5D-08, -1.4D-07,  1.7D-01, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      3.365180   2 C  px               61     -1.609436   3 C  px        
+    84     -1.609436   4 C  px               34     -0.476630   2 C  px        
+    57      0.280594   3 C  px               80      0.280594   4 C  px        
+    15     -0.209295   1 O  px               30     -0.103680   2 C  px        
+    26     -0.090276   2 C  px              101     -0.089351   7 H  s         
+
+ Vector   27  Occ=0.000000D+00  E= 1.019721D-01
+              MO Center= -5.0D-08, -5.1D-08, -2.2D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     29.823524   2 C  s                60    -14.617681   3 C  s         
+    83    -14.617681   4 C  s                40     -4.127518   2 C  pz        
+    62      3.858984   3 C  py               85     -3.858983   4 C  py        
+    63     -2.334280   3 C  pz               86     -2.334280   4 C  pz        
+    14     -1.744070   1 O  s                33      0.683423   2 C  s         
+
+ Vector   28  Occ=0.000000D+00  E= 1.190857D-01
+              MO Center=  3.1D-08, -3.8D-09, -2.2D-01, r^2= 1.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      9.299717   2 C  py               60     -7.425038   3 C  s         
+    83      7.425038   4 C  s                63     -2.753025   3 C  pz        
+    86      2.753025   4 C  pz               16     -0.781449   1 O  py        
+    62     -0.687254   3 C  py               85     -0.687253   4 C  py        
+    35     -0.259452   2 C  py               56     -0.225563   3 C  s         
+
+ Vector   29  Occ=0.000000D+00  E= 1.304636D-01
+              MO Center=  1.3D-07, -6.1D-08, -2.0D-01, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     33.911535   3 C  s                83    -33.911534   4 C  s         
+    39    -19.734046   2 C  py               62     -6.995779   3 C  py        
+    85     -6.995778   4 C  py               63      6.171540   3 C  pz        
+    86     -6.171540   4 C  pz               95     -1.104843   5 H  s         
+    98      1.104843   6 H  s                16      0.740890   1 O  py        
+
+ Vector   30  Occ=0.000000D+00  E= 1.613080D-01
+              MO Center= -1.3D-08,  2.9D-07, -1.1D+00, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      1.546574   7 H  s               104     -1.546574   8 H  s         
+   107     -1.546574   9 H  s               110      1.546574  10 H  s         
+    57     -1.035081   3 C  px               80      1.035081   4 C  px        
+    61     -0.619126   3 C  px               84      0.619126   4 C  px        
+   100      0.210016   7 H  s               103     -0.210016   8 H  s         
+
+ Vector   31  Occ=0.000000D+00  E= 1.693082D-01
+              MO Center= -8.4D-08, -3.5D-07, -9.7D-01, r^2= 9.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      2.979522   2 C  px               61     -2.023413   3 C  px        
+    84     -2.023413   4 C  px              101      1.730851   7 H  s         
+   104      1.730851   8 H  s               107     -1.730850   9 H  s         
+   110     -1.730851  10 H  s                57     -1.114898   3 C  px        
+    80     -1.114899   4 C  px               15     -0.744290   1 O  px        
+
+ Vector   32  Occ=0.000000D+00  E= 1.945768D-01
+              MO Center=  2.1D-08,  4.6D-08,  7.5D-02, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     36.604321   2 C  s                60    -18.154805   3 C  s         
+    83    -18.154805   4 C  s                40     -5.344740   2 C  pz        
+    62      3.924214   3 C  py               85     -3.924214   4 C  py        
+    63     -3.285172   3 C  pz               86     -3.285172   4 C  pz        
+    95      2.158032   5 H  s                98      2.158031   6 H  s         
+
+ Vector   33  Occ=0.000000D+00  E= 2.092522D-01
+              MO Center=  4.4D-09, -1.6D-07,  2.6D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      6.325724   3 C  s                83     -6.325725   4 C  s         
+    39     -4.013533   2 C  py               95      2.569366   5 H  s         
+    98     -2.569366   6 H  s                62     -2.267535   3 C  py        
+    85     -2.267535   4 C  py               56     -0.899237   3 C  s         
+    79      0.899237   4 C  s                58     -0.885059   3 C  py        
+
+ Vector   34  Occ=0.000000D+00  E= 2.173919D-01
+              MO Center=  1.0D-08,  2.2D-07, -3.2D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     12.692825   2 C  s                60     -8.858734   3 C  s         
+    83     -8.858732   4 C  s                40     -2.852974   2 C  pz        
+    56     -2.197165   3 C  s                79     -2.197165   4 C  s         
+    33      1.749312   2 C  s               101      1.685000   7 H  s         
+   104      1.685000   8 H  s               107      1.685000   9 H  s         
+
+ Vector   35  Occ=0.000000D+00  E= 2.301834D-01
+              MO Center= -1.0D-08,  8.0D-09, -6.6D-01, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     19.737161   2 C  s                60    -10.497032   3 C  s         
+    83    -10.497031   4 C  s                40     -3.240670   2 C  pz        
+    62      3.079215   3 C  py               85     -3.079215   4 C  py        
+    33     -3.021021   2 C  s                63     -1.525837   3 C  pz        
+    86     -1.525837   4 C  pz               58     -1.459615   3 C  py        
+
+ Vector   36  Occ=0.000000D+00  E= 2.471485D-01
+              MO Center= -1.3D-07,  1.4D-07,  9.0D-01, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     14.683642   2 C  s                60     -5.574118   3 C  s         
+    83     -5.574124   4 C  s                40     -5.226228   2 C  pz        
+    14     -4.160295   1 O  s                17      3.596424   1 O  pz        
+    33      2.273984   2 C  s                62      1.408012   3 C  py        
+    85     -1.408013   4 C  py              101     -1.077085   7 H  s         
+
+ Vector   37  Occ=0.000000D+00  E= 2.623503D-01
+              MO Center= -4.1D-09, -2.7D-07, -1.1D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     19.623450   3 C  s                83    -19.623450   4 C  s         
+    39     -5.663701   2 C  py               62     -5.220886   3 C  py        
+    85     -5.220886   4 C  py              101     -3.085574   7 H  s         
+   104      3.085573   8 H  s               107     -3.085572   9 H  s         
+   110      3.085575  10 H  s                56      1.926031   3 C  s         
+
+ Vector   38  Occ=0.000000D+00  E= 2.660895D-01
+              MO Center=  2.5D-07,  1.7D-08,  1.1D+00, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      3.153185   2 C  px               15     -2.571533   1 O  px        
+    61     -0.724468   3 C  px               84     -0.724468   4 C  px        
+   101     -0.630771   7 H  s               104     -0.630782   8 H  s         
+   107      0.630782   9 H  s               110      0.630771  10 H  s         
+    11      0.585551   1 O  px               34      0.251136   2 C  px        
+
+ Vector   39  Occ=0.000000D+00  E= 2.930860D-01
+              MO Center=  1.2D-09,  1.9D-07, -1.6D-01, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     -8.957793   3 C  s                83      8.957791   4 C  s         
+    39      8.310406   2 C  py               35      2.802995   2 C  py        
+    56     -2.297925   3 C  s                79      2.297924   4 C  s         
+    16     -1.979410   1 O  py               63     -1.619084   3 C  pz        
+    86      1.619083   4 C  pz               59     -1.425044   3 C  pz        
+
+ Vector   40  Occ=0.000000D+00  E= 2.992226D-01
+              MO Center= -4.1D-08, -2.4D-07,  1.3D+00, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     10.084266   2 C  s                14     -5.918693   1 O  s         
+    60     -4.950168   3 C  s                83     -4.950174   4 C  s         
+    40      3.101423   2 C  pz              101      1.382840   7 H  s         
+   104      1.382840   8 H  s               107      1.382839   9 H  s         
+   110      1.382840  10 H  s                63     -1.311277   3 C  pz        
+
+ Vector   41  Occ=0.000000D+00  E= 3.588326D-01
+              MO Center=  1.0D-09, -1.5D-08,  1.2D+00, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     29.261988   3 C  s                83    -29.261987   4 C  s         
+    39    -20.219602   2 C  py               62     -4.975148   3 C  py        
+    85     -4.975148   4 C  py               63      4.915163   3 C  pz        
+    86     -4.915163   4 C  pz               16      3.802926   1 O  py        
+    95     -1.061270   5 H  s                98      1.061270   6 H  s         
+
+ Vector   42  Occ=0.000000D+00  E= 3.950785D-01
+              MO Center=  8.3D-09,  2.3D-07, -9.5D-01, r^2= 7.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      6.853088   2 C  s                60     -3.222505   3 C  s         
+    83     -3.222504   4 C  s                36     -1.940657   2 C  pz        
+    95      1.708917   5 H  s                98      1.708916   6 H  s         
+    14     -1.602484   1 O  s                56     -1.597174   3 C  s         
+    79     -1.597175   4 C  s                63     -1.359331   3 C  pz        
+
+ Vector   43  Occ=0.000000D+00  E= 4.130471D-01
+              MO Center=  2.0D-09,  3.2D-07, -5.6D-01, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      1.517002   7 H  s               104     -1.517002   8 H  s         
+   107     -1.517002   9 H  s               110      1.517002  10 H  s         
+    61     -1.292612   3 C  px               84      1.292612   4 C  px        
+   100     -0.842110   7 H  s               103      0.842110   8 H  s         
+   106      0.842110   9 H  s               109     -0.842110  10 H  s         
+
+ Vector   44  Occ=0.000000D+00  E= 4.491478D-01
+              MO Center= -1.3D-08, -1.4D-09,  2.0D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     20.325980   2 C  s                60     -9.110836   3 C  s         
+    83     -9.110837   4 C  s                14     -8.065212   1 O  s         
+    36      5.444863   2 C  pz               33      3.612449   2 C  s         
+    40     -2.462356   2 C  pz               17      2.284228   1 O  pz        
+    10     -2.081424   1 O  s                95      2.005044   5 H  s         
+
+ Vector   45  Occ=0.000000D+00  E= 4.589291D-01
+              MO Center=  2.7D-09, -3.4D-07, -4.8D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    57      1.203268   3 C  px               80      1.203268   4 C  px        
+    61     -0.922047   3 C  px               84     -0.922047   4 C  px        
+   100     -0.812552   7 H  s               103     -0.812552   8 H  s         
+   106      0.812552   9 H  s               109      0.812552  10 H  s         
+   101      0.764079   7 H  s               104      0.764080   8 H  s         
+
+ Vector   46  Occ=0.000000D+00  E= 4.821743D-01
+              MO Center= -2.0D-10, -7.2D-08, -7.6D-01, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      7.804174   3 C  s                83     -7.804175   4 C  s         
+    39     -5.619848   2 C  py               63      2.593619   3 C  pz        
+    86     -2.593620   4 C  pz               95     -1.439309   5 H  s         
+    98      1.439310   6 H  s                59     -1.302021   3 C  pz        
+    82      1.302021   4 C  pz               56     -1.106572   3 C  s         
+
+ Vector   47  Occ=0.000000D+00  E= 5.126366D-01
+              MO Center=  2.7D-09, -3.6D-07, -7.2D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      4.582533   2 C  s                60     -2.565457   3 C  s         
+    83     -2.565459   4 C  s                40     -1.933127   2 C  pz        
+    58      0.803021   3 C  py               81     -0.803021   4 C  py        
+    59     -0.781725   3 C  pz               82     -0.781725   4 C  pz        
+   100     -0.553357   7 H  s               103     -0.553357   8 H  s         
+
+ Vector   48  Occ=0.000000D+00  E= 5.330387D-01
+              MO Center=  1.9D-08,  1.9D-07, -4.3D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      9.024107   3 C  s                83     -9.024107   4 C  s         
+    39     -5.389779   2 C  py               35      2.237612   2 C  py        
+    56     -1.632649   3 C  s                79      1.632648   4 C  s         
+    63      1.531377   3 C  pz               86     -1.531378   4 C  pz        
+    62     -1.141288   3 C  py               85     -1.141288   4 C  py        
+
+ Vector   49  Occ=0.000000D+00  E= 5.631315D-01
+              MO Center=  3.0D-09, -2.0D-08, -9.4D-02, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.269525   2 C  px               57     -1.547803   3 C  px        
+    80     -1.547803   4 C  px               38     -0.939662   2 C  px        
+    30     -0.758151   2 C  px              101      0.483413   7 H  s         
+   104      0.483413   8 H  s               107     -0.483413   9 H  s         
+   110     -0.483413  10 H  s                53      0.406040   3 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 6.015785D-01
+              MO Center= -1.4D-09,  3.1D-07, -9.4D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101     -1.537525   7 H  s               104      1.537524   8 H  s         
+   107      1.537524   9 H  s               110     -1.537524  10 H  s         
+    57      1.428700   3 C  px               80     -1.428700   4 C  px        
+    53     -0.744029   3 C  px               76      0.744029   4 C  px        
+   100      0.358618   7 H  s               103     -0.358617   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 6.076604D-01
+              MO Center= -5.4D-09, -3.1D-07, -6.8D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      1.546011   7 H  s               104      1.546011   8 H  s         
+   107     -1.546011   9 H  s               110     -1.546011  10 H  s         
+    38      1.445165   2 C  px               34     -1.103932   2 C  px        
+    61     -1.047298   3 C  px               84     -1.047298   4 C  px        
+    57     -0.664514   3 C  px               80     -0.664515   4 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 6.327043D-01
+              MO Center= -1.3D-09,  2.1D-06, -2.2D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      3.711578   2 C  py               59     -2.290777   3 C  pz        
+    82      2.290778   4 C  pz               60      2.252835   3 C  s         
+    83     -2.252837   4 C  s                56     -2.080111   3 C  s         
+    79      2.080112   4 C  s                95      1.913298   5 H  s         
+    98     -1.913294   6 H  s                62     -1.266803   3 C  py        
+
+ Vector   53  Occ=0.000000D+00  E= 6.378771D-01
+              MO Center=  6.6D-09, -1.8D-06, -4.3D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      3.445668   2 C  s                33     -2.271483   2 C  s         
+    40     -1.731055   2 C  pz               36      1.685915   2 C  pz        
+    95     -1.075734   5 H  s                98     -1.075739   6 H  s         
+    60     -0.991095   3 C  s                83     -0.991100   4 C  s         
+    94      0.881280   5 H  s                97      0.881281   6 H  s         
+
+ Vector   54  Occ=0.000000D+00  E= 6.498774D-01
+              MO Center=  4.8D-09, -2.1D-07, -4.4D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     12.909098   2 C  s                60     -6.047022   3 C  s         
+    83     -6.047022   4 C  s                40     -2.639399   2 C  pz        
+    33     -2.027576   2 C  s                95      1.814270   5 H  s         
+    98      1.814270   6 H  s                62      1.241762   3 C  py        
+    85     -1.241761   4 C  py              101     -1.168583   7 H  s         
+
+ Vector   55  Occ=0.000000D+00  E= 6.840513D-01
+              MO Center=  2.1D-09, -7.4D-08,  2.2D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      8.053861   3 C  s                83     -8.053871   4 C  s         
+    39     -4.517929   2 C  py               35     -4.204001   2 C  py        
+    62     -2.117488   3 C  py               85     -2.117490   4 C  py        
+    95      1.478699   5 H  s                98     -1.478698   6 H  s         
+    58     -1.415791   3 C  py               81     -1.415789   4 C  py        
+
+ Vector   56  Occ=0.000000D+00  E= 6.913117D-01
+              MO Center=  1.6D-08,  1.8D-07, -2.6D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     18.504404   2 C  s                60     -9.892954   3 C  s         
+    83     -9.892943   4 C  s                33     -4.971521   2 C  s         
+    36      3.454807   2 C  pz               14     -3.387806   1 O  s         
+    56      2.601072   3 C  s                79      2.601073   4 C  s         
+    40     -2.458745   2 C  pz               62      2.229743   3 C  py        
+
+ Vector   57  Occ=0.000000D+00  E= 7.245223D-01
+              MO Center=  2.6D-08, -2.1D-07, -1.1D+00, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     16.264661   3 C  s                83    -16.264662   4 C  s         
+    39     -6.412956   2 C  py               62     -3.630097   3 C  py        
+    85     -3.630097   4 C  py              101     -2.944329   7 H  s         
+   104      2.944330   8 H  s               107     -2.944329   9 H  s         
+   110      2.944330  10 H  s                95     -1.547538   5 H  s         
+
+ Vector   58  Occ=0.000000D+00  E= 7.750199D-01
+              MO Center=  7.3D-09,  3.0D-08, -1.0D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      5.758907   2 C  s                56     -5.029497   3 C  s         
+    79     -5.029497   4 C  s                60     -4.523647   3 C  s         
+    83     -4.523647   4 C  s                14      2.592034   1 O  s         
+    36     -2.198851   2 C  pz               17     -1.749350   1 O  pz        
+   101      1.581414   7 H  s               104      1.581414   8 H  s         
 
+ Vector   59  Occ=0.000000D+00  E= 7.898254D-01
+              MO Center= -1.3D-09,  6.2D-08,  4.4D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      8.519807   2 C  s                14     -3.856955   1 O  s         
+    56     -3.813812   3 C  s                79     -3.813812   4 C  s         
+    37      3.232182   2 C  s                17      1.920196   1 O  pz        
+    36      1.845577   2 C  pz               60     -1.754512   3 C  s         
+    83     -1.754512   4 C  s                29     -1.702300   2 C  s         
 
-         Total DFT energy =     -193.221534078201
-      One electron energy =     -496.882512527389
-           Coulomb energy =      211.657554581399
-    Exchange-Corr. energy =      -27.093452015428
- Nuclear repulsion energy =      119.234410856353
+ Vector   60  Occ=0.000000D+00  E= 9.560926D-01
+              MO Center=  1.3D-09, -1.2D-08, -7.6D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      8.618907   3 C  s                79     -8.618907   4 C  s         
+    35     -5.597748   2 C  py               60      4.957615   3 C  s         
+    83     -4.957615   4 C  s                39     -3.334882   2 C  py        
+    58     -2.278405   3 C  py               81     -2.278405   4 C  py        
+    52     -1.555089   3 C  s                75      1.555089   4 C  s         
 
- Numeric. integr. density =       32.000017822579
+ Vector   61  Occ=0.000000D+00  E= 1.096619D+00
+              MO Center=  1.3D-09,  2.6D-08,  9.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.624712   1 O  px               38      1.541691   2 C  px        
+    15     -1.404559   1 O  px                7     -0.785568   1 O  px        
+    61     -0.599541   3 C  px               84     -0.599541   4 C  px        
+    65      0.418598   3 C  dxy              88     -0.418598   4 C  dxy       
+    43      0.383274   2 C  dxz               3     -0.247377   1 O  px        
 
-     Total iterative time =      7.5s
+ Vector   62  Occ=0.000000D+00  E= 1.097384D+00
+              MO Center=  3.1D-10, -2.1D-08, -3.2D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.950765   2 C  dxy              65     -0.822307   3 C  dxy       
+    88     -0.822307   4 C  dxy             100      0.311198   7 H  s         
+   103     -0.311198   8 H  s               106     -0.311198   9 H  s         
+   109      0.311198  10 H  s                57     -0.234505   3 C  px        
+    80      0.234505   4 C  px               66      0.213311   3 C  dxz       
 
+ Vector   63  Occ=0.000000D+00  E= 1.133399D+00
+              MO Center= -3.6D-10, -3.3D-10,  1.6D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.967027   1 O  s                36     -4.605589   2 C  pz        
+    33     -3.917360   2 C  s                13     -3.540681   1 O  pz        
+    37     -3.364904   2 C  s                10      2.791859   1 O  s         
+    40     -1.740688   2 C  pz               60      1.262082   3 C  s         
+    83      1.262082   4 C  s                58      0.958621   3 C  py        
 
+ Vector   64  Occ=0.000000D+00  E= 1.203547D+00
+              MO Center= -5.3D-11, -7.8D-09,  4.2D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.394277   1 O  px               43     -1.124820   2 C  dxz       
+    38      0.874106   2 C  px               15     -0.859196   1 O  px        
+    34     -0.849711   2 C  px               65     -0.657076   3 C  dxy       
+    88      0.657076   4 C  dxy              57      0.533969   3 C  px        
+    80      0.533969   4 C  px                7     -0.353400   1 O  px        
 
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
+ Vector   65  Occ=0.000000D+00  E= 1.235944D+00
+              MO Center= -1.4D-11,  1.7D-08,  1.5D+00, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     13.271522   3 C  s                83    -13.271522   4 C  s         
+    39     -9.962685   2 C  py               12     -2.629738   1 O  py        
+    16      2.585704   1 O  py               35      2.514824   2 C  py        
+    63      2.336522   3 C  pz               86     -2.336522   4 C  pz        
+    56     -2.163366   3 C  s                79      2.163366   4 C  s         
+
+ Vector   66  Occ=0.000000D+00  E= 1.404350D+00
+              MO Center=  9.9D-11, -4.9D-08,  1.1D+00, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      5.708560   2 C  s                10      4.562929   1 O  s         
+    14     -3.126344   1 O  s                60     -2.334813   3 C  s         
+    83     -2.334813   4 C  s                 6     -1.607729   1 O  s         
+    33     -1.099831   2 C  s                36     -0.814837   2 C  pz        
+    13     -0.782517   1 O  pz               63     -0.615216   3 C  pz        
 
- Vector    4  Occ=2.000000D+00  E=-1.017415D+01
-              MO Center= -2.1D-13, -8.4D-05, -6.1D-01, r^2= 1.7D+00
+ Vector   67  Occ=0.000000D+00  E= 1.425264D+00
+              MO Center= -5.3D-10,  1.5D-08, -3.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.398526   3 C  s                70      0.398552   4 C  s         
-    48      0.324831   3 C  s                71      0.324852   4 C  s         
+    35      4.334933   2 C  py               56     -3.299353   3 C  s         
+    79      3.299353   4 C  s                60      1.740526   3 C  s         
+    83     -1.740526   4 C  s                59     -1.356165   3 C  pz        
+    82      1.356165   4 C  pz               39     -0.856289   2 C  py        
+    12     -0.726181   1 O  py               69     -0.652049   3 C  dzz       
 
- Vector    5  Occ=2.000000D+00  E=-1.055696D+00
-              MO Center= -1.7D-12,  2.9D-10,  1.0D+00, r^2= 5.3D-01
+ Vector   68  Occ=0.000000D+00  E= 1.471864D+00
+              MO Center= -3.8D-10,  7.4D-09, -3.8D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.488604   1 O  s                10      0.345771   1 O  s         
-    29      0.265188   2 C  s                 2     -0.170711   1 O  s         
+    37      6.332818   2 C  s                36      3.776968   2 C  pz        
+    60     -3.199694   3 C  s                83     -3.199694   4 C  s         
+    56      2.131641   3 C  s                79      2.131641   4 C  s         
+    33     -2.072404   2 C  s                10     -1.968786   1 O  s         
+    40     -1.701663   2 C  pz               14     -1.204789   1 O  s         
 
- Vector    6  Occ=2.000000D+00  E=-7.690031D-01
-              MO Center= -2.2D-10,  3.8D-09, -4.3D-01, r^2= 2.1D+00
+ Vector   69  Occ=0.000000D+00  E= 1.560376D+00
+              MO Center=  1.5D-09,  2.5D-07, -5.8D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.281317   3 C  s                75      0.281317   4 C  s         
-    29      0.220576   2 C  s                56      0.177602   3 C  s         
-    79      0.177602   4 C  s                 6     -0.170852   1 O  s         
+    66      1.101790   3 C  dxz              89     -1.101789   4 C  dxz       
+   100      0.937436   7 H  s               103     -0.937436   8 H  s         
+   106     -0.937436   9 H  s               109      0.937436  10 H  s         
+    57     -0.737706   3 C  px               80      0.737706   4 C  px        
+    65      0.705968   3 C  dxy              88      0.705968   4 C  dxy       
 
- Vector    7  Occ=2.000000D+00  E=-7.095455D-01
-              MO Center= -8.2D-10, -4.7D-09, -5.2D-01, r^2= 2.8D+00
+ Vector   70  Occ=0.000000D+00  E= 1.586367D+00
+              MO Center= -6.0D-09, -2.5D-07, -7.5D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.322062   3 C  s                75     -0.322062   4 C  s         
-    56      0.237048   3 C  s                79     -0.237048   4 C  s         
+    66      1.395973   3 C  dxz              89      1.395974   4 C  dxz       
+   100      1.118803   7 H  s               103      1.118803   8 H  s         
+   106     -1.118803   9 H  s               109     -1.118803  10 H  s         
+    57     -0.709466   3 C  px               80     -0.709467   4 C  px        
+   101     -0.638746   7 H  s               104     -0.638747   8 H  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.363205D-01
-              MO Center=  4.9D-10,  9.0D-09,  4.6D-02, r^2= 3.1D+00
+ Vector   71  Occ=0.000000D+00  E= 1.595176D+00
+              MO Center=  4.7D-09, -3.0D-06, -3.8D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.356357   2 C  s                33      0.291225   2 C  s         
-    10     -0.267115   1 O  s                 6     -0.214993   1 O  s         
-     9     -0.154302   1 O  pz        
+    37      4.799125   2 C  s                60     -2.325267   3 C  s         
+    83     -2.325270   4 C  s                33      1.922612   2 C  s         
+    14     -1.829343   1 O  s                36      1.469676   2 C  pz        
+    10     -1.395771   1 O  s                94     -1.242108   5 H  s         
+    97     -1.242111   6 H  s                95      1.139283   5 H  s         
 
- Vector    9  Occ=2.000000D+00  E=-4.646413D-01
-              MO Center=  6.3D-10, -3.5D-08, -1.2D-01, r^2= 2.7D+00
+ Vector   72  Occ=0.000000D+00  E= 1.597102D+00
+              MO Center= -1.5D-09,  3.0D-06, -5.6D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      0.333396   3 C  s                83     -0.333396   4 C  s         
-    31     -0.219761   2 C  py               39     -0.199420   2 C  py        
-     8     -0.191805   1 O  py               55     -0.167239   3 C  pz        
-    78      0.167239   4 C  pz               27     -0.155669   2 C  py        
+    60      1.593056   3 C  s                83     -1.593051   4 C  s         
+    39     -1.406937   2 C  py               94      1.352151   5 H  s         
+    97     -1.352148   6 H  s                68     -0.897597   3 C  dyz       
+    91     -0.897595   4 C  dyz              63      0.830457   3 C  pz        
+    86     -0.830456   4 C  pz               95     -0.833963   5 H  s         
 
- Vector   10  Occ=2.000000D+00  E=-4.606920D-01
-              MO Center= -2.5D-08,  4.0D-09, -2.7D-01, r^2= 2.7D+00
+ Vector   73  Occ=0.000000D+00  E= 1.646589D+00
+              MO Center= -5.2D-10, -1.1D-09, -3.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.192901   2 C  px               53      0.179346   3 C  px        
-    76      0.179346   4 C  px                7      0.163228   1 O  px        
+    60      1.522752   3 C  s                83     -1.522752   4 C  s         
+    56     -1.167119   3 C  s                79      1.167119   4 C  s         
+    39     -0.915168   2 C  py               45      0.814612   2 C  dyz       
+    59     -0.800109   3 C  pz               82      0.800109   4 C  pz        
+    35      0.784934   2 C  py               68      0.779632   3 C  dyz       
 
- Vector   11  Occ=2.000000D+00  E=-4.573842D-01
-              MO Center=  2.5D-08,  2.5D-08,  4.8D-01, r^2= 2.9D+00
+ Vector   74  Occ=0.000000D+00  E= 1.725910D+00
+              MO Center= -2.3D-09,  1.3D-08, -1.4D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.270352   1 O  s                 9      0.242633   1 O  pz        
-    32     -0.196987   2 C  pz                6      0.173693   1 O  s         
-     5      0.170662   1 O  pz        
+    43      1.362802   2 C  dxz              65     -1.069571   3 C  dxy       
+    88      1.069571   4 C  dxy              34     -0.756943   2 C  px        
+    57      0.563150   3 C  px               80      0.563150   4 C  px        
+    20     -0.244166   1 O  dxz               7     -0.139320   1 O  px        
+    26     -0.139977   2 C  px               15      0.135643   1 O  px        
 
- Vector   12  Occ=2.000000D+00  E=-4.003796D-01
-              MO Center=  5.0D-10,  9.7D-08, -1.3D-01, r^2= 3.5D+00
+ Vector   75  Occ=0.000000D+00  E= 1.729786D+00
+              MO Center=  4.5D-09,  8.5D-10, -2.1D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.201242   1 O  pz               55      0.191971   3 C  pz        
-    78      0.191971   4 C  pz               32     -0.157357   2 C  pz        
+    36     -4.048835   2 C  pz               10      3.728159   1 O  s         
+    33     -3.350159   2 C  s                14      2.679969   1 O  s         
+    37     -2.591731   2 C  s                13     -1.263914   1 O  pz        
+    58      1.087543   3 C  py               81     -1.087543   4 C  py        
+    17     -1.035389   1 O  pz               60      0.950256   3 C  s         
 
- Vector   13  Occ=2.000000D+00  E=-3.997469D-01
-              MO Center= -1.7D-09,  8.6D-10, -9.0D-01, r^2= 3.0D+00
+ Vector   76  Occ=0.000000D+00  E= 1.801582D+00
+              MO Center= -9.2D-10, -1.3D-08, -3.5D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.232551   3 C  px               76     -0.232551   4 C  px        
-    57      0.171211   3 C  px               80     -0.171211   4 C  px        
+    42      1.435341   2 C  dxy              66     -0.811720   3 C  dxz       
+    89      0.811720   4 C  dxz              65      0.679975   3 C  dxy       
+    88      0.679975   4 C  dxy             101      0.677892   7 H  s         
+   104     -0.677892   8 H  s               107     -0.677892   9 H  s         
+   110      0.677892  10 H  s               100     -0.664359   7 H  s         
 
- Vector   14  Occ=2.000000D+00  E=-3.787669D-01
-              MO Center=  2.0D-09, -1.0D-07, -2.8D-01, r^2= 3.7D+00
+ Vector   77  Occ=0.000000D+00  E= 1.951866D+00
+              MO Center=  2.9D-10,  2.4D-09, -3.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      0.189513   3 C  py               77      0.189513   4 C  py        
-    94      0.160591   5 H  s                97     -0.160591   6 H  s         
+    33      4.793878   2 C  s                37     -3.991262   2 C  s         
+    56     -1.871097   3 C  s                79     -1.871097   4 C  s         
+    60      1.678021   3 C  s                83      1.678021   4 C  s         
+    10     -1.138011   1 O  s                41     -1.111287   2 C  dxx       
+    58      0.783756   3 C  py               81     -0.783756   4 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.609818D-01
-              MO Center= -1.1D-09, -4.9D-09,  4.5D-01, r^2= 2.7D+00
+ Vector   78  Occ=0.000000D+00  E= 2.015215D+00
+              MO Center=  5.9D-11,  3.6D-08, -6.1D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.320360   1 O  px               11      0.276846   1 O  px        
-     3      0.218922   1 O  px               30      0.156966   2 C  px        
+    60      5.765614   3 C  s                83     -5.765614   4 C  s         
+    39     -3.349335   2 C  py               35     -2.114818   2 C  py        
+    56      1.811911   3 C  s                79     -1.811911   4 C  s         
+    45      1.714387   2 C  dyz              62     -0.919022   3 C  py        
+    85     -0.919022   4 C  py               58     -0.865591   3 C  py        
 
- Vector   16  Occ=2.000000D+00  E=-2.603363D-01
-              MO Center= -1.3D-10, -3.4D-09,  7.8D-01, r^2= 2.0D+00
+ Vector   79  Occ=0.000000D+00  E= 2.144488D+00
+              MO Center=  5.4D-10, -3.6D-08, -5.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.375366   1 O  py               12      0.360903   1 O  py        
-    60     -0.290232   3 C  s                83      0.290232   4 C  s         
-     4      0.260102   1 O  py               39      0.224684   2 C  py        
-    56     -0.190712   3 C  s                79      0.190712   4 C  s         
+    37      3.036030   2 C  s                60     -1.597852   3 C  s         
+    83     -1.597852   4 C  s                95      1.079222   5 H  s         
+    98      1.079222   6 H  s                94     -0.984278   5 H  s         
+    97     -0.984278   6 H  s                10     -0.861912   1 O  s         
+    44      0.813889   2 C  dyy              46     -0.783353   2 C  dzz       
 
- Vector   17  Occ=0.000000D+00  E=-2.641807D-02
-              MO Center=  4.8D-09, -3.7D-09,  2.4D-01, r^2= 2.6D+00
+ Vector   80  Occ=0.000000D+00  E= 2.428719D+00
+              MO Center=  1.7D-09, -5.0D-06, -1.9D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.595790   2 C  px               38      0.477945   2 C  px        
-    30      0.360811   2 C  px               11     -0.325133   1 O  px        
-    15     -0.323913   1 O  px                7     -0.260582   1 O  px        
-    61     -0.249925   3 C  px               84     -0.249925   4 C  px        
-    26      0.238093   2 C  px                3     -0.179605   1 O  px        
+    60      3.879956   3 C  s                83     -3.879972   4 C  s         
+    39     -1.782998   2 C  py               95     -1.715982   5 H  s         
+    98      1.715986   6 H  s                35      1.705435   2 C  py        
+    94      1.551868   5 H  s                97     -1.551872   6 H  s         
+    56     -1.262804   3 C  s                79      1.262806   4 C  s         
 
- Vector   18  Occ=0.000000D+00  E= 4.222489D-03
-              MO Center= -1.2D-08, -8.2D-08, -3.6D-01, r^2= 1.2D+01
+ Vector   81  Occ=0.000000D+00  E= 2.429777D+00
+              MO Center= -2.1D-07,  5.2D-06, -9.6D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      2.523285   3 C  s                83      2.523285   4 C  s         
-    37     -2.116717   2 C  s                40      1.154283   2 C  pz        
-    14     -0.960909   1 O  s                56     -0.316275   3 C  s         
-    79     -0.316275   4 C  s                95     -0.297739   5 H  s         
-    98     -0.297739   6 H  s                62     -0.259390   3 C  py        
+    37      5.231964   2 C  s                60     -3.518691   3 C  s         
+    83     -3.518671   4 C  s                33     -1.871804   2 C  s         
+   101      1.220892   7 H  s               104      1.220890   8 H  s         
+   107      1.220892   9 H  s               110      1.220890  10 H  s         
+   100     -1.160232   7 H  s               103     -1.160229   8 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 3.366963D-02
-              MO Center= -5.9D-09,  4.4D-08, -6.1D-01, r^2= 1.6D+01
+ Vector   82  Occ=0.000000D+00  E= 2.442742D+00
+              MO Center=  2.1D-07,  6.8D-08, -9.4D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      5.448480   3 C  s                83     -5.448480   4 C  s         
-    39     -3.734178   2 C  py               62     -2.025912   3 C  py        
-    85     -2.025912   4 C  py               63      0.934677   3 C  pz        
-    86     -0.934677   4 C  pz               16      0.333233   1 O  py        
-    95      0.288006   5 H  s                98     -0.288006   6 H  s         
+   101     -1.024372   7 H  s               104     -1.024372   8 H  s         
+   107      1.024371   9 H  s               110      1.024371  10 H  s         
+   100      0.960567   7 H  s               103      0.960567   8 H  s         
+   106     -0.960566   9 H  s               109     -0.960566  10 H  s         
+    53     -0.766522   3 C  px               76     -0.766522   4 C  px        
 
- Vector   20  Occ=0.000000D+00  E= 4.358994D-02
-              MO Center=  2.4D-08, -1.8D-07, -6.2D-02, r^2= 1.4D+01
+ Vector   83  Occ=0.000000D+00  E= 2.490139D+00
+              MO Center=  2.1D-08, -6.9D-08, -7.6D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      4.064668   2 C  s                60     -2.184989   3 C  s         
-    83     -2.184987   4 C  s                40     -1.923944   2 C  pz        
-    14      1.554023   1 O  s                62      0.909574   3 C  py        
-    85     -0.909573   4 C  py               63     -0.806241   3 C  pz        
-    86     -0.806241   4 C  pz               33     -0.365335   2 C  s         
+   101      0.872697   7 H  s               104     -0.872697   8 H  s         
+   107     -0.872697   9 H  s               110      0.872697  10 H  s         
+   100     -0.791440   7 H  s               103      0.791440   8 H  s         
+   106      0.791440   9 H  s               109     -0.791440  10 H  s         
+    53      0.733443   3 C  px               76     -0.733443   4 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 4.879924D-02
-              MO Center= -4.3D-08, -3.9D-07, -5.6D-01, r^2= 1.2D+01
+ Vector   84  Occ=0.000000D+00  E= 2.507561D+00
+              MO Center= -1.7D-08, -2.9D-07, -1.0D+00, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      1.013258   3 C  px               84      1.013258   4 C  px        
-   101     -0.398107   7 H  s               104     -0.398107   8 H  s         
-   107      0.398107   9 H  s               110      0.398107  10 H  s         
-    38     -0.304236   2 C  px        
+    60      7.212561   3 C  s                83     -7.212562   4 C  s         
+    39     -2.457186   2 C  py               62     -1.853718   3 C  py        
+    85     -1.853718   4 C  py              101     -1.742139   7 H  s         
+   104      1.742139   8 H  s               107     -1.742139   9 H  s         
+   110      1.742139  10 H  s               100      1.261487   7 H  s         
 
- Vector   22  Occ=0.000000D+00  E= 6.344541D-02
-              MO Center= -2.5D-08, -3.5D-07, -1.1D+00, r^2= 1.3D+01
+ Vector   85  Occ=0.000000D+00  E= 2.626052D+00
+              MO Center=  2.7D-10,  8.2D-08, -2.3D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      4.718660   2 C  s                60     -2.284291   3 C  s         
-    83     -2.284292   4 C  s                40     -1.918731   2 C  pz        
-    62      1.595889   3 C  py               85     -1.595889   4 C  py        
-    33      0.328778   2 C  s                14      0.320950   1 O  s         
-    63      0.288991   3 C  pz               86      0.288991   4 C  pz        
+    37      5.538155   2 C  s                60     -2.846674   3 C  s         
+    83     -2.846675   4 C  s                95      1.227592   5 H  s         
+    98      1.227592   6 H  s                94     -1.041860   5 H  s         
+    97     -1.041860   6 H  s                10      0.983328   1 O  s         
+    40     -0.908391   2 C  pz               93      0.735394   5 H  s         
 
- Vector   23  Occ=0.000000D+00  E= 6.988249D-02
-              MO Center=  1.5D-09,  4.4D-07, -5.3D-01, r^2= 1.4D+01
+ Vector   86  Occ=0.000000D+00  E= 2.673197D+00
+              MO Center= -3.8D-10,  1.6D-09,  1.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      5.202206   3 C  s                83     -5.202206   4 C  s         
-    39     -2.856503   2 C  py               62     -1.197604   3 C  py        
-    85     -1.197603   4 C  py               63     -0.676823   3 C  pz        
-    86      0.676822   4 C  pz              101     -0.441322   7 H  s         
-   104      0.441322   8 H  s               107     -0.441322   9 H  s         
+    30      1.458118   2 C  px               26     -1.201479   2 C  px        
+    34     -0.857517   2 C  px               20     -0.454937   1 O  dxz       
+    43     -0.345276   2 C  dxz              66     -0.331747   3 C  dxz       
+    89     -0.331747   4 C  dxz              65      0.273494   3 C  dxy       
+    88     -0.273494   4 C  dxy              38      0.265775   2 C  px        
 
- Vector   24  Occ=0.000000D+00  E= 7.902036D-02
-              MO Center= -9.1D-08,  1.8D-07, -3.3D-01, r^2= 1.5D+01
+ Vector   87  Occ=0.000000D+00  E= 2.849100D+00
+              MO Center=  9.3D-10, -3.6D-09,  1.1D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      1.503388   3 C  px               84     -1.503388   4 C  px        
-   101     -0.422467   7 H  s               104      0.422468   8 H  s         
-   107      0.422468   9 H  s               110     -0.422468  10 H  s         
+    18      0.801786   1 O  dxx              21     -0.798412   1 O  dyy       
+    37     -0.390178   2 C  s                67      0.376226   3 C  dyy       
+    90      0.376226   4 C  dyy              32      0.306459   2 C  pz        
+    52     -0.304879   3 C  s                75     -0.304879   4 C  s         
+    56     -0.219097   3 C  s                79     -0.219097   4 C  s         
 
- Vector   25  Occ=0.000000D+00  E= 8.450792D-02
-              MO Center=  5.4D-08,  4.1D-09,  7.2D-02, r^2= 1.2D+01
+ Vector   88  Occ=0.000000D+00  E= 2.880928D+00
+              MO Center=  1.7D-09, -7.9D-09, -1.6D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      3.932829   2 C  pz               37     -2.162461   2 C  s         
-    63     -1.334038   3 C  pz               86     -1.334038   4 C  pz        
-    14     -1.169198   1 O  s                60      0.941399   3 C  s         
-    83      0.941396   4 C  s                33      0.734263   2 C  s         
-    95      0.643776   5 H  s                98      0.643776   6 H  s         
+    60      3.318929   3 C  s                83     -3.318929   4 C  s         
+    39     -1.669215   2 C  py               35     -1.253840   2 C  py        
+    31      0.928709   2 C  py               27     -0.904475   2 C  py        
+    62     -0.838720   3 C  py               85     -0.838720   4 C  py        
+    54     -0.572237   3 C  py               77     -0.572237   4 C  py        
 
- Vector   26  Occ=0.000000D+00  E= 9.856649D-02
-              MO Center= -8.6D-08,  1.4D-07,  1.7D-01, r^2= 1.3D+01
+ Vector   89  Occ=0.000000D+00  E= 2.884126D+00
+              MO Center= -2.1D-09, -2.6D-10,  1.1D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      3.364616   2 C  px               61     -1.610944   3 C  px        
-    84     -1.610944   4 C  px               34     -0.476830   2 C  px        
-    57      0.280077   3 C  px               80      0.280077   4 C  px        
-    15     -0.207574   1 O  px        
+    19      1.639723   1 O  dxy              42     -0.510808   2 C  dxy       
+    66      0.346473   3 C  dxz              89     -0.346473   4 C  dxz       
+    99      0.229990   7 H  s               102     -0.229990   8 H  s         
+   105     -0.229990   9 H  s               108      0.229990  10 H  s         
+   100     -0.211472   7 H  s               103      0.211472   8 H  s         
 
- Vector   27  Occ=0.000000D+00  E= 1.020249D-01
-              MO Center=  5.3D-08, -4.9D-08, -2.3D-01, r^2= 1.1D+01
+ Vector   90  Occ=0.000000D+00  E= 2.967022D+00
+              MO Center=  7.7D-10,  1.2D-08, -2.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     29.904192   2 C  s                60    -14.655759   3 C  s         
-    83    -14.655759   4 C  s                40     -4.170554   2 C  pz        
-    62      3.871701   3 C  py               85     -3.871701   4 C  py        
-    63     -2.327006   3 C  pz               86     -2.327006   4 C  pz        
-    14     -1.739675   1 O  s                33      0.675170   2 C  s         
+    37      4.366537   2 C  s                33     -2.873626   2 C  s         
+    60     -2.063693   3 C  s                83     -2.063693   4 C  s         
+    41      1.137688   2 C  dxx              40     -1.105671   2 C  pz        
+    29     -1.056843   2 C  s                36      0.890268   2 C  pz        
+    46      0.894384   2 C  dzz              56      0.889776   3 C  s         
 
- Vector   28  Occ=0.000000D+00  E= 1.191349D-01
-              MO Center=  2.1D-09,  1.1D-07, -2.2D-01, r^2= 1.5D+01
+ Vector   91  Occ=0.000000D+00  E= 3.070914D+00
+              MO Center= -1.3D-09,  1.8D-08, -7.0D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      9.409469   2 C  py               60     -7.610348   3 C  s         
-    83      7.610350   4 C  s                63     -2.790046   3 C  pz        
-    86      2.790046   4 C  pz               16     -0.785068   1 O  py        
-    62     -0.649649   3 C  py               85     -0.649648   4 C  py        
-    35     -0.256469   2 C  py               56     -0.224929   3 C  s         
+    53      1.031149   3 C  px               76     -1.031149   4 C  px        
+    49     -0.784000   3 C  px               72      0.784000   4 C  px        
+    57     -0.576088   3 C  px               80      0.576088   4 C  px        
+    99     -0.531702   7 H  s               102      0.531702   8 H  s         
+   105      0.531702   9 H  s               108     -0.531702  10 H  s         
 
- Vector   29  Occ=0.000000D+00  E= 1.304987D-01
-              MO Center=  8.3D-08,  7.5D-08, -2.1D-01, r^2= 1.6D+01
+ Vector   92  Occ=0.000000D+00  E= 3.111319D+00
+              MO Center= -7.4D-10, -3.5D-08, -2.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     33.879586   3 C  s                83    -33.879585   4 C  s         
-    39    -19.681051   2 C  py               62     -7.003454   3 C  py        
-    85     -7.003454   4 C  py               63      6.155947   3 C  pz        
-    86     -6.155947   4 C  pz               95     -1.104275   5 H  s         
-    98      1.104275   6 H  s                16      0.735709   1 O  py        
+    60      2.468758   3 C  s                83     -2.468759   4 C  s         
+    56     -1.681685   3 C  s                79      1.681685   4 C  s         
+    39     -1.485103   2 C  py               35      0.972345   2 C  py        
+    59     -0.764909   3 C  pz               82      0.764909   4 C  pz        
+    93     -0.719582   5 H  s                96      0.719583   6 H  s         
 
- Vector   30  Occ=0.000000D+00  E= 1.614317D-01
-              MO Center= -3.6D-08, -2.8D-07, -1.1D+00, r^2= 5.9D+00
+ Vector   93  Occ=0.000000D+00  E= 3.157675D+00
+              MO Center=  8.6D-09, -1.8D-08, -6.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   101      1.546981   7 H  s               104     -1.546981   8 H  s         
-   107     -1.546981   9 H  s               110      1.546981  10 H  s         
-    57     -1.035424   3 C  px               80      1.035425   4 C  px        
-    61     -0.618465   3 C  px               84      0.618465   4 C  px        
-   100      0.209813   7 H  s               103     -0.209813   8 H  s         
+    53      0.984450   3 C  px               76      0.984450   4 C  px        
+    49     -0.738885   3 C  px               72     -0.738885   4 C  px        
+    57     -0.710026   3 C  px               80     -0.710026   4 C  px        
+    30     -0.586985   2 C  px               34      0.544069   2 C  px        
+    99     -0.532848   7 H  s               102     -0.532848   8 H  s         
 
- Vector   31  Occ=0.000000D+00  E= 1.695344D-01
-              MO Center= -3.0D-08,  3.4D-07, -9.7D-01, r^2= 9.0D+00
+ Vector   94  Occ=0.000000D+00  E= 3.175180D+00
+              MO Center= -5.3D-09,  1.3D-07, -4.0D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      2.978046   2 C  px               61     -2.021342   3 C  px        
-    84     -2.021341   4 C  px              101      1.730233   7 H  s         
-   104      1.730233   8 H  s               107     -1.730233   9 H  s         
-   110     -1.730233  10 H  s                57     -1.115859   3 C  px        
-    80     -1.115859   4 C  px               15     -0.744335   1 O  px        
+    33      1.977842   2 C  s                14     -1.782425   1 O  s         
+    37      1.768270   2 C  s                36      1.365848   2 C  pz        
+    46     -0.984370   2 C  dzz              60     -0.841644   3 C  s         
+    83     -0.841644   4 C  s                55     -0.824355   3 C  pz        
+    78     -0.824355   4 C  pz               17      0.682858   1 O  pz        
 
- Vector   32  Occ=0.000000D+00  E= 1.946242D-01
-              MO Center=  2.0D-08, -1.3D-07,  7.7D-02, r^2= 1.1D+01
+ Vector   95  Occ=0.000000D+00  E= 3.205200D+00
+              MO Center= -1.8D-09, -1.7D-07, -4.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     36.525931   2 C  s                60    -18.116637   3 C  s         
-    83    -18.116634   4 C  s                40     -5.326129   2 C  pz        
-    62      3.914505   3 C  py               85     -3.914504   4 C  py        
-    63     -3.282147   3 C  pz               86     -3.282147   4 C  pz        
-    95      2.157474   5 H  s                98      2.157474   6 H  s         
+    56      3.092829   3 C  s                79      3.092829   4 C  s         
+    37     -2.287045   2 C  s                60      1.550697   3 C  s         
+    83      1.550697   4 C  s                64     -1.015357   3 C  dxx       
+    87     -1.015357   4 C  dxx              14     -0.980702   1 O  s         
+    69     -0.970859   3 C  dzz              92     -0.970859   4 C  dzz       
 
- Vector   33  Occ=0.000000D+00  E= 2.092815D-01
-              MO Center= -1.4D-09,  1.2D-07,  2.6D-01, r^2= 1.1D+01
+ Vector   96  Occ=0.000000D+00  E= 3.267753D+00
+              MO Center= -1.1D-10,  2.2D-08,  3.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      6.305101   3 C  s                83     -6.305104   4 C  s         
-    39     -4.004858   2 C  py               95      2.571060   5 H  s         
-    98     -2.571060   6 H  s                62     -2.262900   3 C  py        
-    85     -2.262901   4 C  py               56     -0.900693   3 C  s         
-    79      0.900693   4 C  s                58     -0.884638   3 C  py        
+    33      2.573636   2 C  s                14     -1.502472   1 O  s         
+    37      1.469591   2 C  s                32     -1.407929   2 C  pz        
+    46     -1.332952   2 C  dzz              44     -0.942098   2 C  dyy       
+    29      0.859549   2 C  s                28      0.849400   2 C  pz        
+    56     -0.815493   3 C  s                79     -0.815495   4 C  s         
 
- Vector   34  Occ=0.000000D+00  E= 2.174546D-01
-              MO Center=  1.0D-08, -2.1D-07, -3.1D-01, r^2= 1.2D+01
+ Vector   97  Occ=0.000000D+00  E= 3.279320D+00
+              MO Center=  2.8D-09,  3.7D-08, -8.5D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     12.876289   2 C  s                60     -8.945082   3 C  s         
-    83     -8.945084   4 C  s                40     -2.905672   2 C  pz        
-    56     -2.189909   3 C  s                79     -2.189909   4 C  s         
-    33      1.744155   2 C  s               101      1.680435   7 H  s         
-   104      1.680435   8 H  s               107      1.680435   9 H  s         
+    56      4.680241   3 C  s                79     -4.680240   4 C  s         
+    35     -2.133465   2 C  py               60      1.289988   3 C  s         
+    83     -1.289988   4 C  s                64     -1.194129   3 C  dxx       
+    87      1.194128   4 C  dxx              69     -1.042869   3 C  dzz       
+    92      1.042869   4 C  dzz              58     -0.935054   3 C  py        
 
- Vector   35  Occ=0.000000D+00  E= 2.303296D-01
-              MO Center= -3.7D-09, -5.7D-08, -6.5D-01, r^2= 7.0D+00
+ Vector   98  Occ=0.000000D+00  E= 3.363032D+00
+              MO Center= -1.8D-10, -8.6D-10,  1.0D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     19.728089   2 C  s                60    -10.475108   3 C  s         
-    83    -10.475109   4 C  s                40     -3.253932   2 C  pz        
-    62      3.076216   3 C  py               85     -3.076216   4 C  py        
-    33     -3.019917   2 C  s                63     -1.520990   3 C  pz        
-    86     -1.520990   4 C  pz               58     -1.459889   3 C  py        
+    20      1.749067   1 O  dxz              43      1.012450   2 C  dxz       
+    30      0.614411   2 C  px               11     -0.433037   1 O  px        
+    26     -0.329567   2 C  px               53      0.297259   3 C  px        
+    76      0.297259   4 C  px               15      0.236269   1 O  px        
+    66     -0.233400   3 C  dxz              89     -0.233400   4 C  dxz       
 
- Vector   36  Occ=0.000000D+00  E= 2.469796D-01
-              MO Center= -1.8D-08,  2.9D-08,  8.8D-01, r^2= 8.6D+00
+ Vector   99  Occ=0.000000D+00  E= 3.522008D+00
+              MO Center=  1.8D-11, -5.1D-09,  9.6D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     14.630233   2 C  s                60     -5.533523   3 C  s         
-    83     -5.533525   4 C  s                40     -5.221897   2 C  pz        
-    14     -4.159660   1 O  s                17      3.591819   1 O  pz        
-    33      2.279344   2 C  s                62      1.396958   3 C  py        
-    85     -1.396959   4 C  py              101     -1.090904   7 H  s         
+    22      1.752098   1 O  dyz              45      1.317254   2 C  dyz       
+    56     -1.318803   3 C  s                79      1.318803   4 C  s         
+    60      1.295525   3 C  s                83     -1.295525   4 C  s         
+    39     -1.053355   2 C  py               35      0.895224   2 C  py        
+    12     -0.687157   1 O  py               58      0.515784   3 C  py        
 
- Vector   37  Occ=0.000000D+00  E= 2.624705D-01
-              MO Center=  3.8D-08,  8.5D-08, -1.1D+00, r^2= 1.1D+01
+ Vector  100  Occ=0.000000D+00  E= 3.775543D+00
+              MO Center=  1.6D-10,  7.3D-11,  9.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     19.591140   3 C  s                83    -19.591138   4 C  s         
-    39     -5.644113   2 C  py               62     -5.214833   3 C  py        
-    85     -5.214832   4 C  py              101     -3.085551   7 H  s         
-   104      3.085553   8 H  s               107     -3.085552   9 H  s         
-   110      3.085551  10 H  s                56      1.926181   3 C  s         
+    10      2.733416   1 O  s                13     -1.879087   1 O  pz        
+    46     -1.529051   2 C  dzz              36     -1.479933   2 C  pz        
+    23      1.038137   1 O  dzz              44     -0.980567   2 C  dyy       
+    33     -0.960661   2 C  s                14      0.750351   1 O  s         
+    54     -0.738616   3 C  py               77      0.738616   4 C  py        
 
- Vector   38  Occ=0.000000D+00  E= 2.659920D-01
-              MO Center=  6.2D-08, -1.7D-09,  1.1D+00, r^2= 8.7D+00
+ Vector  101  Occ=0.000000D+00  E= 4.077311D+00
+              MO Center= -1.5D-10,  3.7D-08, -2.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      3.155384   2 C  px               15     -2.571669   1 O  px        
-    61     -0.725192   3 C  px               84     -0.725192   4 C  px        
-   101     -0.631221   7 H  s               104     -0.631212   8 H  s         
-   107      0.631212   9 H  s               110      0.631221  10 H  s         
-    11      0.585734   1 O  px               34      0.250363   2 C  px        
+    31      2.919123   2 C  py               45     -2.229356   2 C  dyz       
+    54      1.455674   3 C  py               77      1.455674   4 C  py        
+    60      1.437675   3 C  s                83     -1.437675   4 C  s         
+    68      1.262497   3 C  dyz              91      1.262497   4 C  dyz       
+    27     -1.088624   2 C  py               39     -0.966292   2 C  py        
 
- Vector   39  Occ=0.000000D+00  E= 2.931786D-01
-              MO Center=  6.0D-11,  2.2D-07, -1.6D-01, r^2= 8.1D+00
+ Vector  102  Occ=0.000000D+00  E= 4.086477D+00
+              MO Center=  4.5D-10, -3.7D-08,  2.7D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     -9.022124   3 C  s                83      9.022125   4 C  s         
-    39      8.353346   2 C  py               35      2.803279   2 C  py        
-    56     -2.298564   3 C  s                79      2.298563   4 C  s         
-    16     -1.987013   1 O  py               63     -1.630075   3 C  pz        
-    86      1.630075   4 C  pz               59     -1.423887   3 C  pz        
+    32      2.675369   2 C  pz               37     -2.059346   2 C  s         
+    44     -1.626802   2 C  dyy              10     -1.385552   1 O  s         
+    54     -1.148645   3 C  py               77      1.148645   4 C  py        
+    13      1.071480   1 O  pz               33      1.015133   2 C  s         
+    60      0.926302   3 C  s                83      0.926302   4 C  s         
 
- Vector   40  Occ=0.000000D+00  E= 2.991437D-01
-              MO Center= -1.2D-09, -1.7D-07,  1.3D+00, r^2= 9.2D+00
+ Vector  103  Occ=0.000000D+00  E= 5.037656D+00
+              MO Center=  2.4D-11, -1.1D-12,  1.4D+00, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     10.164675   2 C  s                14     -5.929337   1 O  s         
-    60     -4.992274   3 C  s                83     -4.992273   4 C  s         
-    40      3.084509   2 C  pz              101      1.384650   7 H  s         
-   104      1.384649   8 H  s               107      1.384650   9 H  s         
-   110      1.384649  10 H  s                63     -1.315936   3 C  pz        
+     7      1.593949   1 O  px                3     -1.281561   1 O  px        
+    11     -1.041223   1 O  px               38     -0.677496   2 C  px        
+    15      0.611606   1 O  px               34      0.305329   2 C  px        
+    61      0.241758   3 C  px               84      0.241758   4 C  px        
+    43     -0.177310   2 C  dxz              57     -0.150828   3 C  px        
 
- Vector   41  Occ=0.000000D+00  E= 3.588013D-01
-              MO Center=  2.3D-09, -6.0D-09,  1.2D+00, r^2= 8.3D+00
+ Vector  104  Occ=0.000000D+00  E= 5.164135D+00
+              MO Center= -5.6D-13, -8.7D-10,  1.4D+00, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     29.255133   3 C  s                83    -29.255134   4 C  s         
-    39    -20.206987   2 C  py               62     -4.976707   3 C  py        
-    85     -4.976707   4 C  py               63      4.912715   3 C  pz        
-    86     -4.912715   4 C  pz               16      3.798830   1 O  py        
-    95     -1.060640   5 H  s                98      1.060640   6 H  s         
+    60      4.989008   3 C  s                83     -4.989008   4 C  s         
+    39     -3.717237   2 C  py                8      1.673276   1 O  py        
+    12     -1.321142   1 O  py                4     -1.285703   1 O  py        
+    35      1.127582   2 C  py               16      0.972597   1 O  py        
+    63      0.854186   3 C  pz               86     -0.854186   4 C  pz        
 
- Vector   42  Occ=0.000000D+00  E= 3.953843D-01
-              MO Center= -1.1D-08,  1.7D-07, -9.5D-01, r^2= 7.9D+00
+ Vector  105  Occ=0.000000D+00  E= 5.623753D+00
+              MO Center= -1.2D-11,  6.0D-10,  1.5D+00, r^2= 6.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      6.874845   2 C  s                60     -3.231087   3 C  s         
-    83     -3.231085   4 C  s                36     -1.930241   2 C  pz        
-    95      1.711746   5 H  s                98      1.711746   6 H  s         
-    14     -1.614324   1 O  s                56     -1.591220   3 C  s         
-    79     -1.591220   4 C  s                63     -1.360512   3 C  pz        
+     9      2.003308   1 O  pz               10     -2.011428   1 O  s         
+    14      1.936910   1 O  s                37     -1.912152   2 C  s         
+    32      1.348575   2 C  pz                5     -1.182896   1 O  pz        
+     6     -0.968274   1 O  s                46      0.920423   2 C  dzz       
+    21      0.783955   1 O  dyy              18      0.743706   1 O  dxx       
 
- Vector   43  Occ=0.000000D+00  E= 4.131936D-01
-              MO Center= -8.6D-09, -1.3D-07, -5.6D-01, r^2= 8.5D+00
+ Vector  106  Occ=0.000000D+00  E= 6.542232D+00
+              MO Center=  4.0D-12,  6.2D-10,  1.1D+00, r^2= 6.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   101      1.516873   7 H  s               104     -1.516873   8 H  s         
-   107     -1.516873   9 H  s               110      1.516873  10 H  s         
-    61     -1.292253   3 C  px               84      1.292253   4 C  px        
-   100     -0.842247   7 H  s               103      0.842247   8 H  s         
-   106      0.842247   9 H  s               109     -0.842247  10 H  s         
+     6      2.110743   1 O  s                23     -1.925544   1 O  dzz       
+    10      1.792371   1 O  s                18     -1.441876   1 O  dxx       
+    21     -1.396944   1 O  dyy              36     -1.300130   2 C  pz        
+     9      1.218140   1 O  pz               32      1.187145   2 C  pz        
+    46      0.817966   2 C  dzz              33     -0.784308   2 C  s         
 
- Vector   44  Occ=0.000000D+00  E= 4.492980D-01
-              MO Center= -1.7D-08,  2.2D-09,  2.0D-01, r^2= 5.4D+00
+ Vector  107  Occ=0.000000D+00  E= 2.654332D+01
+              MO Center=  8.9D-13,  1.1D-09,  1.9D-01, r^2= 1.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     20.274603   2 C  s                60     -9.086138   3 C  s         
-    83     -9.086138   4 C  s                14     -8.057557   1 O  s         
-    36      5.445607   2 C  pz               33      3.613105   2 C  s         
-    40     -2.453666   2 C  pz               17      2.280966   1 O  pz        
-    10     -2.084225   1 O  s                95      2.000449   5 H  s         
+    25      2.592375   2 C  s                24     -2.115780   2 C  s         
+    33     -1.285058   2 C  s                29     -1.096939   2 C  s         
+    37      0.911362   2 C  s                44      0.801729   2 C  dyy       
+    46      0.717257   2 C  dzz              41      0.674338   2 C  dxx       
+    60     -0.487146   3 C  s                83     -0.487146   4 C  s         
 
- Vector   45  Occ=0.000000D+00  E= 4.592000D-01
-              MO Center=  2.8D-08,  1.4D-07, -4.8D-01, r^2= 6.3D+00
+ Vector  108  Occ=0.000000D+00  E= 2.656448D+01
+              MO Center=  7.8D-14,  7.3D-07, -6.1D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    57      1.204326   3 C  px               80      1.204326   4 C  px        
-    61     -0.924120   3 C  px               84     -0.924120   4 C  px        
-   100     -0.812871   7 H  s               103     -0.812871   8 H  s         
-   106      0.812871   9 H  s               109      0.812871  10 H  s         
-   101      0.765048   7 H  s               104      0.765047   8 H  s         
+    48      1.828603   3 C  s                71     -1.828602   4 C  s         
+    47     -1.496353   3 C  s                70      1.496352   4 C  s         
+    56     -1.305302   3 C  s                79      1.305301   4 C  s         
+    52     -0.727689   3 C  s                75      0.727688   4 C  s         
+    60     -0.614196   3 C  s                83      0.614196   4 C  s         
 
- Vector   46  Occ=0.000000D+00  E= 4.823333D-01
-              MO Center=  1.3D-08, -2.7D-08, -7.6D-01, r^2= 7.2D+00
+ Vector  109  Occ=0.000000D+00  E= 2.656513D+01
+              MO Center=  1.1D-12, -7.3D-07, -6.1D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      7.811808   3 C  s                83     -7.811808   4 C  s         
-    39     -5.622971   2 C  py               63      2.593908   3 C  pz        
-    86     -2.593908   4 C  pz               95     -1.439480   5 H  s         
-    98      1.439480   6 H  s                59     -1.301884   3 C  pz        
-    82      1.301884   4 C  pz               56     -1.106602   3 C  s         
+    48      1.825966   3 C  s                71      1.825967   4 C  s         
+    47     -1.494549   3 C  s                70     -1.494549   4 C  s         
+    37      1.237573   2 C  s                56     -0.910791   3 C  s         
+    79     -0.910791   4 C  s                60     -0.797986   3 C  s         
+    83     -0.797986   4 C  s                52     -0.780143   3 C  s         
 
- Vector   47  Occ=0.000000D+00  E= 5.128396D-01
-              MO Center= -1.1D-09, -4.2D-07, -7.2D-01, r^2= 6.1D+00
+ Vector  110  Occ=0.000000D+00  E= 5.541429D+01
+              MO Center=  1.3D-15,  4.2D-12,  1.4D+00, r^2= 7.4D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      4.596263   2 C  s                60     -2.570343   3 C  s         
-    83     -2.570347   4 C  s                40     -1.932844   2 C  pz        
-    58      0.801672   3 C  py               81     -0.801672   4 C  py        
-    59     -0.784447   3 C  pz               82     -0.784446   4 C  pz        
-   100     -0.553554   7 H  s               103     -0.553554   8 H  s         
+     2      2.722625   1 O  s                 1     -2.323592   1 O  s         
+     6     -1.079033   1 O  s                10     -0.674687   1 O  s         
+    23      0.628241   1 O  dzz              18      0.585985   1 O  dxx       
+    21      0.582068   1 O  dyy              36      0.330846   2 C  pz        
+    33      0.206535   2 C  s                37     -0.198711   2 C  s         
 
 
  center of mass
@@ -3114,18 +5263,18 @@ File balance: exchanges=     3  moved=    47  time=   0.0
 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000    -16.000000    -16.000000     32.000000
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.632201     -0.910474     -0.910474      0.188746
+     1   0 0 1     -1.625633     -0.907189     -0.907189      0.188746
 
-     2   2 0 0    -18.061625    -14.541834    -14.541834     11.022043
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   2 0 0    -18.062619    -14.542331    -14.542331     11.022043
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0    -17.823665    -73.883013    -73.883013    129.942360
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2    -22.206460    -58.852272    -58.852272     95.498085
+     2   0 2 0    -17.801016    -73.871688    -73.871688    129.942360
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2    -22.200893    -58.849489    -58.849489     95.498085
 
 
  Parallel integral file used     266 records with       0 large values
@@ -3136,18 +5285,18 @@ File balance: exchanges=     3  moved=    47  time=   0.0
 
             General Information
             -------------------
-           No. of orbitals :   220
-            Alpha orbitals :   110
-             Beta orbitals :   110
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :   110
+           No. of orbitals :     220
+            Alpha orbitals :     110
+             Beta orbitals :     110
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :     110
         Use of symmetry is : off
       Symmetry adaption is : off
-         Schwarz screening : 0.10D-07
+         Schwarz screening :  0.10D-07
 
               XC Information
               --------------
@@ -3162,17 +5311,17 @@ File balance: exchanges=     3  moved=    47  time=   0.0
              -----------------
           Calculation type : TDDFT             
          Wavefunction type : Restricted singlets
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-              No. of roots :    10
-          Max subspacesize :  6000
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :      32
+           Alpha electrons :      16
+            Beta electrons :      16
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
+        Davidson threshold :  0.10D-03
 
  solvent parameters
  solvname_short: acetntrl
@@ -3235,16 +5384,16 @@ File balance: exchanges=     3  moved=    47  time=   0.0
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
-    1    1   16   17 a        -0.260    -0.026     6.365
-    2    1   16   18 a        -0.260     0.004     7.199
-    3    1   16   19 a        -0.260     0.034     8.000
-    4    1   16   20 a        -0.260     0.044     8.270
-    5    1   16   21 a        -0.260     0.049     8.412
-    6    1   16   22 a        -0.260     0.063     8.811
-    7    1   16   23 a        -0.260     0.070     8.986
-    8    1   15   17 a        -0.361    -0.026     9.104
-    9    1   16   24 a        -0.260     0.079     9.234
-   10    1   16   25 a        -0.260     0.085     9.384
+    1    1   16   17 a        -0.260    -0.027     6.364
+    2    1   16   18 a        -0.260     0.004     7.198
+    3    1   16   19 a        -0.260     0.034     8.001
+    4    1   16   20 a        -0.260     0.044     8.272
+    5    1   16   21 a        -0.260     0.049     8.411
+    6    1   16   22 a        -0.260     0.063     8.808
+    7    1   16   23 a        -0.260     0.070     8.987
+    8    1   15   17 a        -0.361    -0.027     9.103
+    9    1   16   24 a        -0.260     0.079     9.235
+   10    1   16   25 a        -0.260     0.084     9.382
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -3252,135 +5401,166 @@ File balance: exchanges=     3  moved=    47  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.52E+00   0.10+100       53.3
-    2     30       0     0.15E+00   0.52E-01      104.2
-    3     50       0     0.88E-01   0.27E-01      103.7
-    4     70       0     0.11E-01   0.95E-02      102.3
-    5     90       1     0.28E-02   0.14E-03      103.5
-    6    108       3     0.96E-03   0.41E-05       94.4
-    7    122       8     0.40E-03   0.32E-06       73.8
-    8    126       9     0.14E-03   0.55E-07       25.2
-    9    128      10     0.96E-04   0.51E-08       15.1
+    1     10       0     0.52E+00   0.10+100       30.4
+    2     30       0     0.15E+00   0.52E-01       55.2
+    3     50       0     0.88E-01   0.27E-01       54.9
+    4     70       0     0.11E-01   0.95E-02       60.9
+    5     90       1     0.28E-02   0.14E-03       56.8
+    6    108       3     0.96E-03   0.41E-05       50.4
+    7    122       8     0.40E-03   0.32E-06       41.9
+    8    126       9     0.14E-03   0.55E-07       22.3
+    9    128      10     0.97E-04   0.51E-08       14.8
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
 
-  Ground state a        -193.221534078201 a.u.
+  Ground state a        -193.221456604991 a.u.
 
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.165690622 a.u.                4.5087 eV 
+  Root   1 singlet a              0.165622593 a.u.                4.5068 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.76277  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.   16  a   ---  Virt.   17  a   -0.99595 X
-     Occ.   16  a   ---  Virt.   21  a   -0.06338 X
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.76206  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000140
+     Magnetic Dipole                               0.0000021824
+     Total Oscillator Strength                     0.0000021965
+
+     Occ.   16  a   ---  Virt.   17  a   -0.99596 X
+     Occ.   16  a   ---  Virt.   21  a   -0.06325 X
   ----------------------------------------------------------------------------
-  Root   2 singlet a              0.230840251 a.u.                6.2815 eV 
+  Root   2 singlet a              0.230827674 a.u.                6.2811 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.56627   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -0.22194  ZZ  0.00000
-     Dipole Oscillator Strength                         0.04935
-
-     Occ.   16  a   ---  Virt.   18  a    0.99069 X
-     Occ.   16  a   ---  Virt.   20  a   -0.12250 X
+     Transition Moments    X  0.00000   Y  0.56444   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.21283  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0490274041
+     Electric Quadrupole                           0.0000000030
+     Magnetic Dipole                               0.0000005118
+     Total Oscillator Strength                     0.0490279189
+
+     Occ.   16  a   ---  Virt.   18  a   -0.99073 X
+     Occ.   16  a   ---  Virt.   20  a    0.12213 X
   ----------------------------------------------------------------------------
-  Root   3 singlet a              0.266988934 a.u.                7.2651 eV 
+  Root   3 singlet a              0.267018670 a.u.                7.2660 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.03625
-     Transition Moments   XX -0.43513  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -2.40153  YZ  0.00000  ZZ -1.04974
-     Dipole Oscillator Strength                         0.00023
-
-     Occ.   15  a   ---  Virt.   17  a   -0.14413 X
-     Occ.   16  a   ---  Virt.   19  a   -0.98306 X
-     Occ.   16  a   ---  Virt.   23  a   -0.09247 X
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.03463
+     Transition Moments   XX  0.43503  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  2.39909  YZ -0.00000  ZZ  1.04957
+     Dipole Oscillator Strength                    0.0002134810
+     Electric Quadrupole                           0.0000001023
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0002135833
+
+     Occ.   15  a   ---  Virt.   17  a    0.14419 X
+     Occ.   16  a   ---  Virt.   19  a    0.98309 X
+     Occ.   16  a   ---  Virt.   23  a    0.09209 X
   ----------------------------------------------------------------------------
-  Root   4 singlet a              0.271037128 a.u.                7.3753 eV 
+  Root   4 singlet a              0.271094124 a.u.                7.3768 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.05162   Z  0.00000
+     Transition Moments    X -0.00000   Y -0.04847   Z  0.00000
      Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  2.36365  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00048
-
-     Occ.   16  a   ---  Virt.   18  a    0.12170 X
-     Occ.   16  a   ---  Virt.   20  a    0.98724 X
-     Occ.   16  a   ---  Virt.   25  a   -0.08465 X
+     Transition Moments   YY  0.00000  YZ  2.36186  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0004245309
+     Electric Quadrupole                           0.0000005918
+     Magnetic Dipole                               0.0000001449
+     Total Oscillator Strength                     0.0004252676
+
+     Occ.   16  a   ---  Virt.   18  a    0.12133 X
+     Occ.   16  a   ---  Virt.   20  a    0.98726 X
+     Occ.   16  a   ---  Virt.   25  a   -0.08479 X
   ----------------------------------------------------------------------------
-  Root   5 singlet a              0.276202973 a.u.                7.5159 eV 
+  Root   5 singlet a              0.276195374 a.u.                7.5157 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  1.03382  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.   16  a   ---  Virt.   17  a    0.06172 X
-     Occ.   16  a   ---  Virt.   21  a   -0.99254 X
-     Occ.   16  a   ---  Virt.   26  a   -0.09365 X
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  1.03313  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000001198
+     Magnetic Dipole                               0.0000000014
+     Total Oscillator Strength                     0.0000001212
+
+     Occ.   16  a   ---  Virt.   17  a    0.06162 X
+     Occ.   16  a   ---  Virt.   21  a   -0.99260 X
+     Occ.   16  a   ---  Virt.   26  a   -0.09308 X
   ----------------------------------------------------------------------------
-  Root   6 singlet a              0.294226967 a.u.                8.0063 eV 
+  Root   6 singlet a              0.294137868 a.u.                8.0039 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.51455   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.31756  ZZ  0.00000
-     Dipole Oscillator Strength                         0.05193
-
-     Occ.   13  a   ---  Virt.   17  a    0.05285 X
-     Occ.   16  a   ---  Virt.   22  a    0.98544 X
-     Occ.   16  a   ---  Virt.   25  a    0.11264 X
-     Occ.   16  a   ---  Virt.   27  a   -0.09636 X
+     Transition Moments    X  0.00000   Y  0.51665   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.32896  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0523422019
+     Electric Quadrupole                           0.0000000147
+     Magnetic Dipole                               0.0000001885
+     Total Oscillator Strength                     0.0523424050
+
+     Occ.   13  a   ---  Virt.   17  a   -0.05295 X
+     Occ.   16  a   ---  Virt.   22  a   -0.98538 X
+     Occ.   16  a   ---  Virt.   25  a   -0.11373 X
+     Occ.   16  a   ---  Virt.   27  a    0.09554 X
   ----------------------------------------------------------------------------
-  Root   7 singlet a              0.299064779 a.u.                8.1380 eV 
+  Root   7 singlet a              0.299110211 a.u.                8.1392 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.64645
-     Transition Moments   XX  0.06293  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.60520  YZ  0.00000  ZZ -0.05823
-     Dipole Oscillator Strength                         0.08332
-
-     Occ.   16  a   ---  Virt.   19  a   -0.08812 X
-     Occ.   16  a   ---  Virt.   23  a    0.99022 X
-     Occ.   16  a   ---  Virt.   28  a   -0.06512 X
+     Transition Moments    X  0.00000   Y -0.00000   Z  0.64605
+     Transition Moments   XX  0.06360  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.59866  YZ  0.00000  ZZ -0.05898
+     Dipole Oscillator Strength                    0.0832282941
+     Electric Quadrupole                           0.0000000177
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0832283118
+
+     Occ.   16  a   ---  Virt.   19  a   -0.08776 X
+     Occ.   16  a   ---  Virt.   23  a    0.99025 X
+     Occ.   16  a   ---  Virt.   28  a   -0.06507 X
   ----------------------------------------------------------------------------
-  Root   8 singlet a              0.299982228 a.u.                8.1629 eV 
+  Root   8 singlet a              0.300027271 a.u.                8.1642 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.04739  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.    9  a   ---  Virt.   17  a   -0.10687 X
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.04639  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000003
+     Magnetic Dipole                               0.0000003759
+     Total Oscillator Strength                     0.0000003762
+
+     Occ.    9  a   ---  Virt.   17  a   -0.10688 X
      Occ.   14  a   ---  Virt.   17  a   -0.99230 X
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.309609538 a.u.                8.4249 eV 
+  Root   9 singlet a              0.309644523 a.u.                8.4259 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.31445   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00991
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.02041
+     Transition Moments    X  0.31430   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00885
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0203916382
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000602
+     Total Oscillator Strength                     0.0203916984
 
      Occ.   16  a   ---  Virt.   24  a   -0.99944 X
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.309854798 a.u.                8.4316 eV 
+  Root  10 singlet a              0.309793737 a.u.                8.4299 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.19649   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00889  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00798
-
-     Occ.   13  a   ---  Virt.   17  a   -0.05245 X
-     Occ.   16  a   ---  Virt.   20  a   -0.07982 X
-     Occ.   16  a   ---  Virt.   22  a    0.12701 X
-     Occ.   16  a   ---  Virt.   25  a   -0.97638 X
-     Occ.   16  a   ---  Virt.   27  a    0.13288 X
+     Transition Moments    X  0.00000   Y  0.19485   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.02662  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0078410153
+     Electric Quadrupole                           0.0000000001
+     Magnetic Dipole                               0.0000000694
+     Total Oscillator Strength                     0.0078410848
+
+     Occ.   13  a   ---  Virt.   17  a   -0.05086 X
+     Occ.   16  a   ---  Virt.   20  a   -0.07995 X
+     Occ.   16  a   ---  Virt.   22  a    0.12789 X
+     Occ.   16  a   ---  Virt.   25  a   -0.97643 X
+     Occ.   16  a   ---  Virt.   27  a    0.13232 X
 
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -193.221534078201
-        Excitation energy =      0.165690622217
-     Excited state energy =   -193.055843455984
+      Ground state energy =   -193.221456604991
+        Excitation energy =      0.165622593387
+     Excited state energy =   -193.055834011604
 
+  stored tddft:energy   -193.05583401160405     
  fn_civecs: ./ActnAcntrl_VEMExc_TDB3LYP.civecs_singlet                                                                                                                                                                                                                     
 
   CI vectors are stored in ./ActnAcntrl_VEMExc_TDB3LYP.cive
@@ -3444,9 +5624,10 @@ File balance: exchanges=     3  moved=    47  time=   0.0
  Number of Singlet roots   1
  Singlet roots    1
 
- Start at time  cpu:     2574.0s  wall:     3274.5s
+ Start at time  cpu:     1583.3s  wall:     1583.3s
 
-TDDFT Energy Check(  1) =       0.16569062215749
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.16562259335150
 
 
 Iterative solution of linear equations
@@ -3455,20 +5636,38 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time   3337.2
+        Start time   1629.6
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    5.65D-01    3349.6
-     2      2    2.15D-02    3361.7
-     3      3    4.53D-03    3373.9
-     4      4    6.37D-04    3385.8
-     5      5    1.09D-04    3397.5
-     6      6    5.63D-05    3409.2
-     7      7    1.19D-05    3420.7
-     8      8    1.96D-06    3432.1
-     Dipole Moment    X  0.00000   Y  0.00000   Z -1.37684
+     1      1    5.66D-01    1641.5
+     2      2    2.15D-02    1656.1
+     3      3    4.52D-03    1668.9
+     4      4    6.38D-04    1680.4
+     5      5    1.10D-04    1689.5
+     6      6    5.64D-05    1699.2
+     7      7    1.19D-05    1709.5
+     8      8    1.97D-06    1719.3
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -1.181828
+
+     2   2 0 0    -19.255509
+     2   1 1 0     -0.000000
+     2   1 0 1     -0.000000
+     2   0 2 0    -17.135233
+     2   0 1 1     -0.000000
+     2   0 0 2    -21.230986
+
 
      No. of electrons (tr(P*S)):     0.3200000E+02
 
@@ -3481,22 +5680,22 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #3
- (1)          GS equilibrium total free energy =      -193.2217014163
- (2)               GS polarization free energy =        -0.0112179129 (   -0.3053 eV)
- (3)                 GSRF ES total free energy =      -193.0534729572
- (4)          GSRF ES polarization free energy =        -0.0052630904 (   -0.1432 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.1682284592 (    4.5777 eV)
- (6)                  VEM ES total free energy =      -193.0552362090
- (7)           VEM ES polarization free energy =        -0.0060376755 (   -0.1643 eV)
- (8)        fast polarization component of (7) =        -0.0031926143 (   -0.0869 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0007745851 (   -0.0211 eV)
- (10) VEM vertical excitation energy (6) - (1) =         0.1664652073 (    4.5298 eV)
+ (1)          GS equilibrium total free energy =      -193.2215874522
+ (2)               GS polarization free energy =        -0.0110327051 (   -0.3002 eV)
+ (3)                 GSRF ES total free energy =      -193.0535171566
+ (4)          GSRF ES polarization free energy =        -0.0052375057 (   -0.1425 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1680702957 (    4.5734 eV)
+ (6)                  VEM ES total free energy =      -193.0552198138
+ (7)           VEM ES polarization free energy =        -0.0059825508 (   -0.1628 eV)
+ (8)        fast polarization component of (7) =        -0.0031513199 (   -0.0858 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0007450451 (   -0.0203 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.1663676385 (    4.5271 eV)
 
  VEM vertical excitation energy converged
 
- TDDFT Gradient time  cpu:      224.6s  wall:      278.6s
+ TDDFT Gradient time  cpu:      204.9s  wall:      204.9s
 
- Task  times  cpu:     2798.5s     wall:     3553.0s
+ Task  times  cpu:     1788.2s     wall:     1788.2s
 
 
                                 NWChem Input Module
@@ -3514,6 +5713,8 @@ Iterative solution of linear equations
           ------
           auto-z
           ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
 
                          Geometry "geometry" -> "        "
@@ -3687,12 +5888,12 @@ Iterative solution of linear equations
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:   110
                      number of shells:    58
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -3722,78 +5923,97 @@ Iterative solution of linear equations
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
 
  Loading old vectors from job with title :
 
 
 
-   Time after variat. SCF:   2798.7
-   Time prior to 1st pass:   2798.7
+   Time after variat. SCF:   1788.3
+   Time prior to 1st pass:   1788.3
 
  Integral file          = ./ActnAcntrl_VEMExc_TDB3LYP.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =    146        Max. records in file   =  16981
+ Max. records in memory =    147        Max. records in file   = 120054
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 1.290D+06 #integrals = 1.151D+07 #direct =  0.0% #cached =100.0%
 
 
-File balance: exchanges=     3  moved=    47  time=   0.0
+File balance: exchanges=     3  moved=    42  time=   0.0
 
 
  Grid_pts file          = ./ActnAcntrl_VEMExc_TDB3LYP.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     20        Max. recs in file   =     90564
+ Max. records in memory =     20        Max. recs in file   =    640243
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        3.29             3288890
+           Heap Space remaining (MW):        3.22             3223404
           Stack Space remaining (MW):       13.11            13106348
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -193.2104748088 -3.12D+02  4.93D-03  6.92D-03  2802.3
- d= 0,ls=0.0,diis     2   -193.2105928760 -1.18D-04  1.82D-03  1.72D-02  2803.6
- d= 0,ls=0.0,diis     3   -193.2123521323 -1.76D-03  3.16D-04  1.30D-03  2805.0
- d= 0,ls=0.0,diis     4   -193.2124567350 -1.05D-04  1.10D-04  1.77D-05  2806.4
- d= 0,ls=0.0,diis     5   -193.2124584116 -1.68D-06  2.88D-05  4.50D-06  2807.7
- d= 0,ls=0.0,diis     6   -193.2124588878 -4.76D-07  4.52D-06  3.74D-07  2809.1
-
-
-         Total DFT energy =     -193.212458887769
-      One electron energy =     -496.966259834140
-           Coulomb energy =      211.612013342359
-    Exchange-Corr. energy =      -27.093142662856
+ d= 0,ls=0.0,diis     1   -193.2105460813 -3.12D+02  4.88D-03  6.62D-03  1790.5
+ d= 0,ls=0.0,diis     2   -193.2106818712 -1.36D-04  1.79D-03  1.64D-02  1791.4
+ d= 0,ls=0.0,diis     3   -193.2123565196 -1.67D-03  3.15D-04  1.25D-03  1792.2
+ d= 0,ls=0.0,diis     4   -193.2124566901 -1.00D-04  1.06D-04  1.80D-05  1793.1
+ d= 0,ls=0.0,diis     5   -193.2124583761 -1.69D-06  2.98D-05  4.77D-06  1793.9
+ d= 0,ls=0.0,diis     6   -193.2124588894 -5.13D-07  4.50D-06  3.59D-07  1794.8
+
+
+         Total DFT energy =     -193.212458889399
+      One electron energy =     -496.966282911653
+           Coulomb energy =      211.612040587851
+    Exchange-Corr. energy =      -27.093146832466
  Nuclear repulsion energy =      119.234930266868
 
- Numeric. integr. density =       32.000018708310
+ Numeric. integr. density =       32.000018708318
 
-     Total iterative time =     10.4s
+     Total iterative time =      6.5s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
+ Vector    1  Occ=2.000000D+00  E=-1.912159D+01
+              MO Center= -2.3D-14, -1.4D-13,  1.4D+00, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.551759   1 O  s                 2      0.466315   1 O  s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.027278D+01
+              MO Center= -2.6D-14,  3.3D-11,  1.9D-01, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.563666   2 C  s                25      0.459521   2 C  s         
+
+ Vector    3  Occ=2.000000D+00  E=-1.018521D+01
+              MO Center= -1.5D-13,  2.6D-04, -6.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    47      0.398581   3 C  s                70     -0.398500   4 C  s         
+    48      0.324864   3 C  s                71     -0.324798   4 C  s         
+
  Vector    4  Occ=2.000000D+00  E=-1.018520D+01
               MO Center= -2.0D-13, -2.6D-04, -6.1D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
@@ -3802,33 +6022,44 @@ File balance: exchanges=     3  moved=    47  time=   0.0
     48      0.324811   3 C  s                71      0.324877   4 C  s         
 
  Vector    5  Occ=2.000000D+00  E=-1.053127D+00
-              MO Center=  5.8D-13,  4.2D-10,  1.0D+00, r^2= 5.4D-01
+              MO Center=  7.5D-13,  4.2D-10,  1.0D+00, r^2= 5.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.486923   1 O  s                10      0.341588   1 O  s         
     29      0.268229   2 C  s                 2     -0.169870   1 O  s         
+     9     -0.111710   1 O  pz               32      0.111232   2 C  pz        
+     1     -0.105698   1 O  s                25     -0.102698   2 C  s         
+    28      0.088377   2 C  pz               33      0.086122   2 C  s         
 
  Vector    6  Occ=2.000000D+00  E=-7.777352D-01
-              MO Center= -5.2D-10,  1.5D-08, -4.5D-01, r^2= 2.1D+00
+              MO Center= -5.1D-10,  1.5D-08, -4.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     52      0.282716   3 C  s                75      0.282716   4 C  s         
-    29      0.209103   2 C  s                56      0.174222   3 C  s         
+    29      0.209104   2 C  s                56      0.174222   3 C  s         
     79      0.174222   4 C  s                 6     -0.171101   1 O  s         
+    10     -0.136981   1 O  s                37     -0.125251   2 C  s         
+    32     -0.119732   2 C  pz               33      0.106462   2 C  s         
 
  Vector    7  Occ=2.000000D+00  E=-7.195545D-01
-              MO Center= -3.3D-10, -1.3D-08, -5.4D-01, r^2= 2.8D+00
+              MO Center= -3.4D-10, -1.3D-08, -5.4D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     52      0.322955   3 C  s                75     -0.322955   4 C  s         
     56      0.239130   3 C  s                79     -0.239130   4 C  s         
+    31      0.131416   2 C  py               48     -0.120122   3 C  s         
+    71      0.120122   4 C  s                27      0.081350   2 C  py        
+    47     -0.077603   3 C  s                70      0.077603   4 C  s         
 
- Vector    8  Occ=2.000000D+00  E=-5.417473D-01
-              MO Center=  3.3D-10,  1.1D-08, -9.7D-02, r^2= 3.1D+00
+ Vector    8  Occ=2.000000D+00  E=-5.417474D-01
+              MO Center=  3.6D-10,  1.1D-08, -9.7D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.355012   2 C  s                33      0.290056   2 C  s         
+    29      0.355012   2 C  s                33      0.290057   2 C  s         
     10     -0.242964   1 O  s                 6     -0.204210   1 O  s         
+    54     -0.141994   3 C  py               56     -0.141290   3 C  s         
+    77      0.141994   4 C  py               79     -0.141290   4 C  s         
+     9     -0.126121   1 O  pz               25     -0.121673   2 C  s         
 
  Vector    9  Occ=2.000000D+00  E=-4.704549D-01
               MO Center=  9.3D-10, -4.7D-08, -1.8D-01, r^2= 2.7D+00
@@ -3838,272 +6069,290 @@ File balance: exchanges=     3  moved=    47  time=   0.0
     31     -0.219638   2 C  py               39     -0.198882   2 C  py        
      8     -0.177603   1 O  py               55     -0.174957   3 C  pz        
     78      0.174957   4 C  pz               27     -0.154761   2 C  py        
+    35     -0.135736   2 C  py               12     -0.130583   1 O  py        
 
  Vector   10  Occ=2.000000D+00  E=-4.689472D-01
-              MO Center= -1.5D-09,  1.7D-08, -4.2D-01, r^2= 2.7D+00
+              MO Center= -1.8D-09,  1.7D-08, -4.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     53      0.187332   3 C  px               76      0.187332   4 C  px        
-    30      0.178502   2 C  px        
+    30      0.178503   2 C  px                7      0.136267   1 O  px        
+    57      0.121421   3 C  px               80      0.121421   4 C  px        
+    49      0.117889   3 C  px               72      0.117889   4 C  px        
+    26      0.113596   2 C  px               11      0.103147   1 O  px        
 
- Vector   11  Occ=2.000000D+00  E=-4.605786D-01
-              MO Center=  2.2D-09,  6.0D-08,  3.7D-01, r^2= 3.1D+00
+ Vector   11  Occ=2.000000D+00  E=-4.605787D-01
+              MO Center=  2.4D-09,  6.0D-08,  3.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.277767   1 O  s                 9      0.222367   1 O  pz        
-     6      0.185795   1 O  s                32     -0.170087   2 C  pz        
-     5      0.156069   1 O  pz        
+    10      0.277768   1 O  s                 9      0.222367   1 O  pz        
+     6      0.185795   1 O  s                32     -0.170088   2 C  pz        
+     5      0.156070   1 O  pz               54     -0.136011   3 C  py        
+    77      0.136011   4 C  py               13      0.127895   1 O  pz        
+    28     -0.119413   2 C  pz               55     -0.105144   3 C  pz        
 
- Vector   12  Occ=2.000000D+00  E=-4.125964D-01
-              MO Center= -2.3D-09, -8.6D-09, -9.1D-01, r^2= 3.0D+00
+ Vector   12  Occ=2.000000D+00  E=-4.125962D-01
+              MO Center= -2.1D-09, -8.6D-09, -9.1D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     53      0.230165   3 C  px               76     -0.230165   4 C  px        
     57      0.163555   3 C  px               80     -0.163555   4 C  px        
+    49      0.146443   3 C  px               72     -0.146443   4 C  px        
+   100      0.133584   7 H  s               103     -0.133584   8 H  s         
+   106     -0.133584   9 H  s               109      0.133584  10 H  s         
 
- Vector   13  Occ=2.000000D+00  E=-4.061716D-01
-              MO Center=  2.6D-10,  1.1D-07,  1.2D-01, r^2= 3.3D+00
+ Vector   13  Occ=2.000000D+00  E=-4.061717D-01
+              MO Center=  2.3D-10,  1.1D-07,  1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.240935   1 O  pz               10      0.195913   1 O  s         
-    32     -0.184797   2 C  pz               55      0.174897   3 C  pz        
-    78      0.174897   4 C  pz                5      0.171730   1 O  pz        
+     9      0.240934   1 O  pz               10      0.195912   1 O  s         
+    32     -0.184796   2 C  pz               55      0.174898   3 C  pz        
+    78      0.174898   4 C  pz                5      0.171730   1 O  pz        
+    13      0.145227   1 O  pz               59      0.137099   3 C  pz        
+    82      0.137099   4 C  pz               28     -0.128353   2 C  pz        
 
  Vector   14  Occ=2.000000D+00  E=-3.889454D-01
-              MO Center=  1.5D-09, -1.4D-07, -2.7D-01, r^2= 3.6D+00
+              MO Center=  1.4D-09, -1.4D-07, -2.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     54      0.195309   3 C  py               77      0.195309   4 C  py        
-    58      0.159046   3 C  py               81      0.159046   4 C  py        
+    58      0.159045   3 C  py               81      0.159045   4 C  py        
     94      0.158545   5 H  s                97     -0.158545   6 H  s         
+    31     -0.137472   2 C  py               93      0.130796   5 H  s         
+    96     -0.130796   6 H  s                50      0.127865   3 C  py        
 
- Vector   15  Occ=2.000000D+00  E=-3.617163D-01
-              MO Center= -6.8D-10, -8.2D-09,  5.5D-01, r^2= 2.4D+00
+ Vector   15  Occ=2.000000D+00  E=-3.617165D-01
+              MO Center= -6.5D-10, -8.2D-09,  5.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.328335   1 O  px               11      0.276780   1 O  px        
-     3      0.223829   1 O  px               30      0.182160   2 C  px        
+     7      0.328334   1 O  px               11      0.276780   1 O  px        
+     3      0.223829   1 O  px               30      0.182159   2 C  px        
+    34      0.146294   2 C  px               26      0.118431   2 C  px        
+    53     -0.108477   3 C  px               76     -0.108477   4 C  px        
+   100     -0.085000   7 H  s               103     -0.085000   8 H  s         
 
- Vector   16  Occ=2.000000D+00  E=-2.595607D-01
+ Vector   16  Occ=2.000000D+00  E=-2.595610D-01
               MO Center= -1.1D-10, -3.1D-09,  8.2D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.384622   1 O  py               12      0.360560   1 O  py        
-    60     -0.325825   3 C  s                83      0.325825   4 C  s         
-     4      0.266092   1 O  py               39      0.259051   2 C  py        
+     8      0.384621   1 O  py               12      0.360560   1 O  py        
+    60     -0.325824   3 C  s                83      0.325824   4 C  s         
+     4      0.266092   1 O  py               39      0.259050   2 C  py        
     56     -0.232264   3 C  s                79      0.232264   4 C  s         
+    58      0.139619   3 C  py               81      0.139619   4 C  py        
 
- Vector   17  Occ=0.000000D+00  E=-2.848663D-02
-              MO Center=  2.4D-09, -2.8D-10,  2.2D-01, r^2= 2.8D+00
+ Vector   17  Occ=0.000000D+00  E=-2.848684D-02
+              MO Center=  1.3D-09,  1.7D-10,  2.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.567560   2 C  px               38      0.517086   2 C  px        
+    34      0.567560   2 C  px               38      0.517084   2 C  px        
     30      0.348268   2 C  px               11     -0.331117   1 O  px        
-    15     -0.303037   1 O  px               61     -0.280821   3 C  px        
-    84     -0.280821   4 C  px                7     -0.269240   1 O  px        
-    26      0.229734   2 C  px                3     -0.185694   1 O  px        
+    15     -0.303037   1 O  px               61     -0.280820   3 C  px        
+    84     -0.280820   4 C  px                7     -0.269240   1 O  px        
+    26      0.229735   2 C  px                3     -0.185694   1 O  px        
 
- Vector   18  Occ=0.000000D+00  E=-3.908884D-03
-              MO Center=  1.8D-08,  1.4D-08, -1.3D+00, r^2= 1.0D+01
+ Vector   18  Occ=0.000000D+00  E=-3.908827D-03
+              MO Center= -3.1D-09,  5.4D-08, -1.3D+00, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     60      2.135309   3 C  s                83      2.135309   4 C  s         
-    37     -1.620221   2 C  s                40      0.616800   2 C  pz        
-    14     -0.526780   1 O  s                56     -0.419527   3 C  s         
-    79     -0.419527   4 C  s                95     -0.241589   5 H  s         
-    98     -0.241589   6 H  s               101     -0.215561   7 H  s         
+    37     -1.620218   2 C  s                40      0.616800   2 C  pz        
+    14     -0.526782   1 O  s                56     -0.419527   3 C  s         
+    79     -0.419527   4 C  s                95     -0.241590   5 H  s         
+    98     -0.241590   6 H  s               101     -0.215561   7 H  s         
 
- Vector   19  Occ=0.000000D+00  E= 2.649242D-02
-              MO Center=  1.5D-08,  2.8D-08, -1.1D+00, r^2= 1.5D+01
+ Vector   19  Occ=0.000000D+00  E= 2.649247D-02
+              MO Center= -5.3D-10, -1.9D-08, -1.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     60      3.603594   3 C  s                83     -3.603594   4 C  s         
-    39     -2.610214   2 C  py               62     -1.605976   3 C  py        
-    85     -1.605976   4 C  py               63      0.873201   3 C  pz        
-    86     -0.873201   4 C  pz               56      0.261589   3 C  s         
+    39     -2.610213   2 C  py               62     -1.605977   3 C  py        
+    85     -1.605977   4 C  py               63      0.873199   3 C  pz        
+    86     -0.873199   4 C  pz               56      0.261589   3 C  s         
     79     -0.261589   4 C  s                95      0.252446   5 H  s         
 
- Vector   20  Occ=0.000000D+00  E= 4.210147D-02
-              MO Center= -1.7D-07,  1.3D-08, -7.8D-01, r^2= 1.2D+01
+ Vector   20  Occ=0.000000D+00  E= 4.210149D-02
+              MO Center=  5.0D-09,  3.9D-08, -7.8D-01, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      1.088021   3 C  px               84      1.088021   4 C  px        
-    38     -0.540276   2 C  px              101     -0.301041   7 H  s         
+    61      1.088020   3 C  px               84      1.088020   4 C  px        
+    38     -0.540275   2 C  px              101     -0.301041   7 H  s         
    104     -0.301041   8 H  s               107      0.301041   9 H  s         
    110      0.301041  10 H  s                57     -0.168446   3 C  px        
-    80     -0.168446   4 C  px        
+    80     -0.168445   4 C  px               53     -0.120676   3 C  px        
 
- Vector   21  Occ=0.000000D+00  E= 4.520564D-02
-              MO Center=  1.7D-07, -2.2D-07, -4.5D-01, r^2= 1.3D+01
+ Vector   21  Occ=0.000000D+00  E= 4.520565D-02
+              MO Center= -2.1D-09, -2.7D-09, -4.5D-01, r^2= 1.3D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.353253   1 O  s                63     -1.071175   3 C  pz        
-    86     -1.071176   4 C  pz               60     -1.042862   3 C  s         
-    83     -1.042863   4 C  s                37      0.978989   2 C  s         
-    17     -0.395415   1 O  pz               95      0.397166   5 H  s         
-    98      0.397166   6 H  s                33     -0.313373   2 C  s         
+    14      1.353254   1 O  s                63     -1.071175   3 C  pz        
+    86     -1.071175   4 C  pz               60     -1.042867   3 C  s         
+    83     -1.042867   4 C  s                37      0.979002   2 C  s         
+    17     -0.395414   1 O  pz               95      0.397165   5 H  s         
+    98      0.397165   6 H  s                33     -0.313372   2 C  s         
 
- Vector   22  Occ=0.000000D+00  E= 5.334895D-02
-              MO Center=  2.8D-11, -2.4D-08, -1.1D+00, r^2= 1.3D+01
+ Vector   22  Occ=0.000000D+00  E= 5.334899D-02
+              MO Center=  8.1D-10, -2.3D-08, -1.1D+00, r^2= 1.3D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      7.663899   2 C  s                60     -3.771262   3 C  s         
-    83     -3.771262   4 C  s                62      1.995095   3 C  py        
-    85     -1.995095   4 C  py               40     -1.824512   2 C  pz        
-    33      0.416834   2 C  s                63     -0.414757   3 C  pz        
-    86     -0.414757   4 C  pz               14      0.303353   1 O  s         
+    37      7.663885   2 C  s                60     -3.771254   3 C  s         
+    83     -3.771254   4 C  s                62      1.995093   3 C  py        
+    85     -1.995093   4 C  py               40     -1.824512   2 C  pz        
+    33      0.416834   2 C  s                63     -0.414753   3 C  pz        
+    86     -0.414753   4 C  pz               14      0.303351   1 O  s         
 
- Vector   23  Occ=0.000000D+00  E= 6.673460D-02
-              MO Center= -4.1D-08,  2.9D-07, -5.4D-01, r^2= 1.5D+01
+ Vector   23  Occ=0.000000D+00  E= 6.673463D-02
+              MO Center=  2.0D-09,  1.3D-07, -5.4D-01, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      2.210037   3 C  s                83     -2.210038   4 C  s         
-    63     -1.365932   3 C  pz               86      1.365932   4 C  pz        
-    62     -1.065133   3 C  py               85     -1.065133   4 C  py        
-    39     -0.476807   2 C  py              101     -0.388446   7 H  s         
+    60      2.210038   3 C  s                83     -2.210039   4 C  s         
+    63     -1.365931   3 C  pz               86      1.365931   4 C  pz        
+    62     -1.065131   3 C  py               85     -1.065131   4 C  py        
+    39     -0.476810   2 C  py              101     -0.388446   7 H  s         
    104      0.388446   8 H  s               107     -0.388446   9 H  s         
 
- Vector   24  Occ=0.000000D+00  E= 7.477029D-02
-              MO Center=  1.2D-08, -2.6D-08, -4.2D-01, r^2= 1.4D+01
+ Vector   24  Occ=0.000000D+00  E= 7.477031D-02
+              MO Center=  3.8D-10, -3.4D-08, -4.2D-01, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      1.437430   3 C  px               84     -1.437430   4 C  px        
-   101     -0.287862   7 H  s               104      0.287862   8 H  s         
-   107      0.287862   9 H  s               110     -0.287862  10 H  s         
-    57     -0.153465   3 C  px               80      0.153465   4 C  px        
+    61      1.437431   3 C  px               84     -1.437431   4 C  px        
+   101     -0.287863   7 H  s               104      0.287863   8 H  s         
+   107      0.287863   9 H  s               110     -0.287863  10 H  s         
+    57     -0.153464   3 C  px               80      0.153464   4 C  px        
+    53     -0.094308   3 C  px               76      0.094308   4 C  px        
 
- Vector   25  Occ=0.000000D+00  E= 8.680365D-02
-              MO Center=  8.4D-09, -1.3D-07,  5.8D-01, r^2= 1.1D+01
+ Vector   25  Occ=0.000000D+00  E= 8.680364D-02
+              MO Center= -1.9D-09, -7.1D-09,  5.8D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     15.857579   2 C  s                60     -7.997884   3 C  s         
-    83     -7.997882   4 C  s                40     -6.058087   2 C  pz        
-    62      2.313173   3 C  py               85     -2.313173   4 C  py        
-    14      0.875621   1 O  s                95     -0.643870   5 H  s         
-    98     -0.643870   6 H  s                36     -0.514978   2 C  pz        
+    37     15.857562   2 C  s                60     -7.997873   3 C  s         
+    83     -7.997873   4 C  s                40     -6.058086   2 C  pz        
+    62      2.313170   3 C  py               85     -2.313170   4 C  py        
+    14      0.875619   1 O  s                95     -0.643870   5 H  s         
+    98     -0.643870   6 H  s                36     -0.514977   2 C  pz        
 
- Vector   26  Occ=0.000000D+00  E= 9.909480D-02
-              MO Center= -1.5D-07, -6.1D-08,  2.7D-01, r^2= 1.1D+01
+ Vector   26  Occ=0.000000D+00  E= 9.909479D-02
+              MO Center= -2.8D-08, -9.0D-08,  2.7D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     21.367150   2 C  s                60    -10.344778   3 C  s         
-    83    -10.344781   4 C  s                62      2.621323   3 C  py        
-    85     -2.621324   4 C  py               63     -2.320132   3 C  pz        
-    86     -2.320133   4 C  pz               14     -2.029969   1 O  s         
-    40     -0.962877   2 C  pz               33      0.847938   2 C  s         
+    37     21.367191   2 C  s                60    -10.344800   3 C  s         
+    83    -10.344801   4 C  s                62      2.621330   3 C  py        
+    85     -2.621330   4 C  py               63     -2.320134   3 C  pz        
+    86     -2.320134   4 C  pz               14     -2.029969   1 O  s         
+    40     -0.962889   2 C  pz               33      0.847938   2 C  s         
 
- Vector   27  Occ=0.000000D+00  E= 1.019176D-01
-              MO Center=  1.1D-07,  1.3D-08,  2.9D-01, r^2= 1.2D+01
+ Vector   27  Occ=0.000000D+00  E= 1.019175D-01
+              MO Center=  2.3D-08,  3.1D-09,  2.9D-01, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      3.334833   2 C  px               61     -1.408665   3 C  px        
-    84     -1.408665   4 C  px               34     -0.489496   2 C  px        
-    15     -0.349332   1 O  px               57      0.342521   3 C  px        
-    80      0.342521   4 C  px              101     -0.266961   7 H  s         
-   104     -0.266961   8 H  s               107      0.266961   9 H  s         
+    38      3.334833   2 C  px               61     -1.408666   3 C  px        
+    84     -1.408666   4 C  px               34     -0.489495   2 C  px        
+    15     -0.349331   1 O  px               57      0.342520   3 C  px        
+    80      0.342520   4 C  px              101     -0.266960   7 H  s         
+   104     -0.266960   8 H  s               107      0.266960   9 H  s         
 
  Vector   28  Occ=0.000000D+00  E= 1.139440D-01
-              MO Center= -4.5D-09, -7.1D-09, -5.6D-01, r^2= 1.3D+01
+              MO Center= -8.1D-10, -1.3D-10, -5.6D-01, r^2= 1.3D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      7.322389   3 C  s                83     -7.322388   4 C  s         
-    62     -3.401856   3 C  py               85     -3.401855   4 C  py        
-    35     -0.461558   2 C  py               95     -0.430292   5 H  s         
-    98      0.430292   6 H  s                16     -0.418695   1 O  py        
-    63      0.389777   3 C  pz               86     -0.389777   4 C  pz        
+    60      7.322352   3 C  s                83     -7.322351   4 C  s         
+    62     -3.401850   3 C  py               85     -3.401850   4 C  py        
+    35     -0.461558   2 C  py               95     -0.430290   5 H  s         
+    98      0.430290   6 H  s                16     -0.418696   1 O  py        
+    63      0.389768   3 C  pz               86     -0.389768   4 C  pz        
 
- Vector   29  Occ=0.000000D+00  E= 1.333702D-01
-              MO Center=  4.1D-08,  1.2D-07,  4.6D-01, r^2= 1.7D+01
+ Vector   29  Occ=0.000000D+00  E= 1.333703D-01
+              MO Center= -5.7D-09, -4.0D-09,  4.6D-01, r^2= 1.7D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     33.543406   3 C  s                83    -33.543405   4 C  s         
-    39    -22.124580   2 C  py               63      6.701459   3 C  pz        
-    86     -6.701459   4 C  pz               62     -5.838474   3 C  py        
-    85     -5.838474   4 C  py               16      1.165942   1 O  py        
+    60     33.543408   3 C  s                83    -33.543408   4 C  s         
+    39    -22.124573   2 C  py               63      6.701458   3 C  pz        
+    86     -6.701458   4 C  pz               62     -5.838478   3 C  py        
+    85     -5.838478   4 C  py               16      1.165939   1 O  py        
     95     -1.117872   5 H  s                98      1.117872   6 H  s         
 
- Vector   30  Occ=0.000000D+00  E= 1.474459D-01
-              MO Center= -1.5D-08,  4.4D-08, -1.0D+00, r^2= 6.2D+00
+ Vector   30  Occ=0.000000D+00  E= 1.474460D-01
+              MO Center=  1.2D-08,  1.0D-07, -1.0D+00, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
    101      1.573315   7 H  s               104     -1.573315   8 H  s         
    107     -1.573315   9 H  s               110      1.573315  10 H  s         
-    57     -1.020077   3 C  px               80      1.020077   4 C  px        
-    61     -0.722057   3 C  px               84      0.722056   4 C  px        
+    57     -1.020078   3 C  px               80      1.020078   4 C  px        
+    61     -0.722056   3 C  px               84      0.722056   4 C  px        
    100      0.205042   7 H  s               103     -0.205042   8 H  s         
 
  Vector   31  Occ=0.000000D+00  E= 1.568689D-01
-              MO Center=  2.0D-08, -4.7D-08, -9.6D-01, r^2= 9.7D+00
+              MO Center=  2.6D-08, -1.1D-07, -9.6D-01, r^2= 9.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      3.101361   2 C  px               61     -2.135049   3 C  px        
-    84     -2.135049   4 C  px              101      1.751434   7 H  s         
+    38      3.101360   2 C  px               61     -2.135048   3 C  px        
+    84     -2.135048   4 C  px              101      1.751434   7 H  s         
    104      1.751434   8 H  s               107     -1.751434   9 H  s         
    110     -1.751434  10 H  s                57     -1.083326   3 C  px        
-    80     -1.083326   4 C  px               15     -0.689443   1 O  px        
+    80     -1.083326   4 C  px               15     -0.689444   1 O  px        
 
  Vector   32  Occ=0.000000D+00  E= 1.905641D-01
-              MO Center=  9.4D-09, -7.1D-08,  8.3D-03, r^2= 1.1D+01
+              MO Center= -6.0D-09, -1.4D-07,  8.3D-03, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     38.399322   2 C  s                60    -18.739515   3 C  s         
-    83    -18.739512   4 C  s                40     -5.927516   2 C  pz        
-    62      4.113377   3 C  py               85     -4.113376   4 C  py        
-    63     -3.312873   3 C  pz               86     -3.312873   4 C  pz        
-    14     -2.026245   1 O  s                95      2.001159   5 H  s         
+    37     38.399336   2 C  s                60    -18.739525   3 C  s         
+    83    -18.739523   4 C  s                40     -5.927517   2 C  pz        
+    62      4.113378   3 C  py               85     -4.113378   4 C  py        
+    63     -3.312874   3 C  pz               86     -3.312874   4 C  pz        
+    14     -2.026247   1 O  s                95      2.001162   5 H  s         
 
  Vector   33  Occ=0.000000D+00  E= 2.027700D-01
-              MO Center= -8.6D-11, -1.6D-07,  3.1D-01, r^2= 1.1D+01
+              MO Center= -2.3D-09, -2.1D-08,  3.1D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      7.688494   3 C  s                83     -7.688496   4 C  s         
-    39     -4.823036   2 C  py               62     -2.552230   3 C  py        
-    85     -2.552230   4 C  py               95      2.524281   5 H  s         
-    98     -2.524281   6 H  s                56     -0.943630   3 C  s         
-    79      0.943630   4 C  s                58     -0.870692   3 C  py        
+    60      7.688486   3 C  s                83     -7.688490   4 C  s         
+    39     -4.823033   2 C  py               62     -2.552228   3 C  py        
+    85     -2.552229   4 C  py               95      2.524281   5 H  s         
+    98     -2.524281   6 H  s                56     -0.943631   3 C  s         
+    79      0.943631   4 C  s                58     -0.870692   3 C  py        
 
  Vector   34  Occ=0.000000D+00  E= 2.114481D-01
-              MO Center= -7.1D-09,  1.1D-07, -6.9D-01, r^2= 1.1D+01
+              MO Center= -1.0D-08,  1.6D-07, -6.9D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     10.508548   2 C  s                60     -7.929394   3 C  s         
-    83     -7.929396   4 C  s                56     -2.446144   3 C  s         
-    79     -2.446144   4 C  s               101      1.868861   7 H  s         
-   104      1.868861   8 H  s               107      1.868861   9 H  s         
-   110      1.868861  10 H  s                33      1.697592   2 C  s         
+    37     10.508501   2 C  s                60     -7.929373   3 C  s         
+    83     -7.929372   4 C  s                56     -2.446144   3 C  s         
+    79     -2.446144   4 C  s               101      1.868862   7 H  s         
+   104      1.868861   8 H  s               107      1.868862   9 H  s         
+   110      1.868861  10 H  s                33      1.697594   2 C  s         
 
  Vector   35  Occ=0.000000D+00  E= 2.228931D-01
-              MO Center=  4.1D-09, -1.4D-08, -8.0D-01, r^2= 7.2D+00
+              MO Center=  1.1D-10, -1.1D-08, -8.0D-01, r^2= 7.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     20.061787   2 C  s                60    -11.119743   3 C  s         
-    83    -11.119742   4 C  s                33     -3.141717   2 C  s         
-    62      3.126014   3 C  py               85     -3.126013   4 C  py        
-    40     -2.459892   2 C  pz               63     -1.795672   3 C  pz        
-    86     -1.795673   4 C  pz               58     -1.476770   3 C  py        
+    37     20.061796   2 C  s                60    -11.119748   3 C  s         
+    83    -11.119747   4 C  s                33     -3.141716   2 C  s         
+    62      3.126015   3 C  py               85     -3.126014   4 C  py        
+    40     -2.459896   2 C  pz               63     -1.795672   3 C  pz        
+    86     -1.795672   4 C  pz               58     -1.476770   3 C  py        
 
  Vector   36  Occ=0.000000D+00  E= 2.526542D-01
-              MO Center= -4.3D-09,  7.0D-08, -1.1D+00, r^2= 1.1D+01
+              MO Center= -2.9D-09, -4.5D-08, -1.1D+00, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     22.753047   3 C  s                83    -22.753048   4 C  s         
-    39     -7.668703   2 C  py               62     -5.798904   3 C  py        
-    85     -5.798905   4 C  py              101     -3.142577   7 H  s         
-   104      3.142576   8 H  s               107     -3.142577   9 H  s         
-   110      3.142576  10 H  s                56      2.041241   3 C  s         
+    60     22.753021   3 C  s                83    -22.753023   4 C  s         
+    39     -7.668686   2 C  py               62     -5.798900   3 C  py        
+    85     -5.798900   4 C  py              101     -3.142576   7 H  s         
+   104      3.142576   8 H  s               107     -3.142576   9 H  s         
+   110      3.142576  10 H  s                56      2.041240   3 C  s         
 
- Vector   37  Occ=0.000000D+00  E= 2.594990D-01
-              MO Center=  6.6D-09,  6.6D-09,  1.4D+00, r^2= 7.2D+00
+ Vector   37  Occ=0.000000D+00  E= 2.594989D-01
+              MO Center= -3.5D-09,  3.4D-10,  1.4D+00, r^2= 7.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     17.612788   2 C  s                60     -7.712761   3 C  s         
-    83     -7.712758   4 C  s                40     -5.085285   2 C  pz        
-    14     -4.364730   1 O  s                17      3.634531   1 O  pz        
-    33      2.116266   2 C  s                62      1.908261   3 C  py        
-    85     -1.908260   4 C  py               36      1.042427   2 C  pz        
+    37     17.612766   2 C  s                60     -7.712750   3 C  s         
+    83     -7.712745   4 C  s                40     -5.085283   2 C  pz        
+    14     -4.364731   1 O  s                17      3.634531   1 O  pz        
+    33      2.116268   2 C  s                62      1.908258   3 C  py        
+    85     -1.908257   4 C  py               36      1.042427   2 C  pz        
 
- Vector   38  Occ=0.000000D+00  E= 2.792730D-01
-              MO Center=  4.2D-09,  9.1D-10,  1.2D+00, r^2= 8.2D+00
+ Vector   38  Occ=0.000000D+00  E= 2.792729D-01
+              MO Center= -8.5D-09,  5.4D-10,  1.2D+00, r^2= 8.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     38      3.013756   2 C  px               15     -2.564074   1 O  px        
@@ -4113,47 +6362,47 @@ File balance: exchanges=     3  moved=    47  time=   0.0
    110      0.574516  10 H  s                34      0.301018   2 C  px        
 
  Vector   39  Occ=0.000000D+00  E= 2.888461D-01
-              MO Center=  5.2D-10, -4.1D-09, -3.3D-01, r^2= 7.6D+00
+              MO Center=  4.0D-10, -8.9D-09, -3.3D-01, r^2= 7.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      5.776732   2 C  py               60     -4.967392   3 C  s         
-    83      4.967392   4 C  s                35      2.748403   2 C  py        
+    39      5.776740   2 C  py               60     -4.967405   3 C  s         
+    83      4.967406   4 C  s                35      2.748402   2 C  py        
     56     -2.147959   3 C  s                79      2.147959   4 C  s         
-    16     -1.556790   1 O  py               59     -1.482324   3 C  pz        
+    16     -1.556791   1 O  py               59     -1.482324   3 C  pz        
     82      1.482324   4 C  pz               58      1.147159   3 C  py        
 
- Vector   40  Occ=0.000000D+00  E= 3.101236D-01
-              MO Center= -2.6D-08, -1.7D-08,  1.5D+00, r^2= 8.5D+00
+ Vector   40  Occ=0.000000D+00  E= 3.101235D-01
+              MO Center=  8.2D-09, -1.8D-08,  1.5D+00, r^2= 8.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     -5.303481   2 C  s                14      5.134649   1 O  s         
-    40     -3.913697   2 C  pz               60      2.380501   3 C  s         
-    83      2.380501   4 C  s                10     -1.252768   1 O  s         
-   101     -1.201420   7 H  s               104     -1.201420   8 H  s         
-   107     -1.201420   9 H  s               110     -1.201420  10 H  s         
+    37     -5.303494   2 C  s                14      5.134650   1 O  s         
+    40     -3.913697   2 C  pz               60      2.380509   3 C  s         
+    83      2.380509   4 C  s                10     -1.252768   1 O  s         
+   101     -1.201422   7 H  s               104     -1.201421   8 H  s         
+   107     -1.201422   9 H  s               110     -1.201422  10 H  s         
 
- Vector   41  Occ=0.000000D+00  E= 3.695549D-01
-              MO Center=  6.1D-09, -1.2D-08,  1.5D+00, r^2= 7.9D+00
+ Vector   41  Occ=0.000000D+00  E= 3.695548D-01
+              MO Center= -1.5D-09, -2.1D-08,  1.5D+00, r^2= 7.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60     28.145841   3 C  s                83    -28.145841   4 C  s         
-    39    -20.017343   2 C  py               63      4.783584   3 C  pz        
-    86     -4.783584   4 C  pz               62     -4.617071   3 C  py        
-    85     -4.617071   4 C  py               16      3.950583   1 O  py        
+    60     28.145862   3 C  s                83    -28.145862   4 C  s         
+    39    -20.017352   2 C  py               63      4.783586   3 C  pz        
+    86     -4.783586   4 C  pz               62     -4.617076   3 C  py        
+    85     -4.617076   4 C  py               16      3.950582   1 O  py        
     95     -0.993375   5 H  s                98      0.993375   6 H  s         
 
- Vector   42  Occ=0.000000D+00  E= 3.846490D-01
-              MO Center= -3.1D-10,  2.3D-07, -9.3D-01, r^2= 7.8D+00
+ Vector   42  Occ=0.000000D+00  E= 3.846491D-01
+              MO Center=  2.0D-09,  2.2D-07, -9.3D-01, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      6.403611   2 C  s                60     -3.053056   3 C  s         
-    83     -3.053053   4 C  s                36     -2.275787   2 C  pz        
-    56     -1.775879   3 C  s                79     -1.775879   4 C  s         
-    95      1.603093   5 H  s                98      1.603092   6 H  s         
-    10      1.437440   1 O  s                14     -1.420031   1 O  s         
+    37      6.403616   2 C  s                60     -3.053058   3 C  s         
+    83     -3.053056   4 C  s                36     -2.275785   2 C  pz        
+    56     -1.775878   3 C  s                79     -1.775878   4 C  s         
+    95      1.603094   5 H  s                98      1.603093   6 H  s         
+    10      1.437438   1 O  s                14     -1.420031   1 O  s         
 
- Vector   43  Occ=0.000000D+00  E= 4.042410D-01
-              MO Center= -1.3D-08,  2.9D-08, -5.6D-01, r^2= 8.6D+00
+ Vector   43  Occ=0.000000D+00  E= 4.042411D-01
+              MO Center=  5.3D-10,  4.1D-08, -5.6D-01, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
    101      1.531634   7 H  s               104     -1.531634   8 H  s         
@@ -4162,45 +6411,675 @@ File balance: exchanges=     3  moved=    47  time=   0.0
    100     -0.846343   7 H  s               103      0.846343   8 H  s         
    106      0.846343   9 H  s               109     -0.846343  10 H  s         
 
- Vector   44  Occ=0.000000D+00  E= 4.471221D-01
-              MO Center= -3.6D-08, -2.4D-08,  2.2D-01, r^2= 5.7D+00
+ Vector   44  Occ=0.000000D+00  E= 4.471220D-01
+              MO Center= -4.4D-08, -2.7D-08,  2.2D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37     21.814445   2 C  s                60     -9.814020   3 C  s         
-    83     -9.814022   4 C  s                14     -8.308185   1 O  s         
-    36      5.341120   2 C  pz               33      3.604785   2 C  s         
-    40     -2.652617   2 C  pz               17      2.339144   1 O  pz        
-    95      2.146280   5 H  s                98      2.146280   6 H  s         
+    37     21.814423   2 C  s                60     -9.814009   3 C  s         
+    83     -9.814011   4 C  s                14     -8.308184   1 O  s         
+    36      5.341121   2 C  pz               33      3.604784   2 C  s         
+    40     -2.652612   2 C  pz               17      2.339142   1 O  pz        
+    95      2.146279   5 H  s                98      2.146279   6 H  s         
 
  Vector   45  Occ=0.000000D+00  E= 4.503955D-01
-              MO Center=  3.4D-08, -2.7D-08, -4.6D-01, r^2= 6.3D+00
+              MO Center=  4.3D-08, -3.9D-08, -4.6D-01, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    57      1.197043   3 C  px               80      1.197043   4 C  px        
-    61     -0.939742   3 C  px               84     -0.939742   4 C  px        
+    57      1.197042   3 C  px               80      1.197042   4 C  px        
+    61     -0.939741   3 C  px               84     -0.939741   4 C  px        
    100     -0.821117   7 H  s               103     -0.821117   8 H  s         
    106      0.821117   9 H  s               109      0.821117  10 H  s         
-    38      0.798183   2 C  px              101      0.773546   7 H  s         
+    38      0.798182   2 C  px              101      0.773546   7 H  s         
 
- Vector   46  Occ=0.000000D+00  E= 4.736559D-01
-              MO Center=  2.9D-09, -6.2D-08, -7.7D-01, r^2= 7.3D+00
+ Vector   46  Occ=0.000000D+00  E= 4.736560D-01
+              MO Center= -3.3D-09, -4.8D-08, -7.7D-01, r^2= 7.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    60      8.120169   3 C  s                83     -8.120170   4 C  s         
-    39     -5.895380   2 C  py               63      2.680034   3 C  pz        
+    60      8.120175   3 C  s                83     -8.120175   4 C  s         
+    39     -5.895383   2 C  py               63      2.680034   3 C  pz        
     86     -2.680034   4 C  pz               95     -1.479194   5 H  s         
     98      1.479194   6 H  s                59     -1.344062   3 C  pz        
-    82      1.344062   4 C  pz               56     -1.155347   3 C  s         
+    82      1.344062   4 C  pz               56     -1.155346   3 C  s         
 
  Vector   47  Occ=0.000000D+00  E= 5.042645D-01
-              MO Center=  8.3D-10, -2.6D-07, -6.6D-01, r^2= 6.1D+00
+              MO Center=  8.7D-10, -3.2D-07, -6.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      3.192930   2 C  s                60     -1.977857   3 C  s         
+    83     -1.977858   4 C  s                40     -1.787359   2 C  pz        
+    14      0.981681   1 O  s                58      0.893550   3 C  py        
+    81     -0.893550   4 C  py               33     -0.698269   2 C  s         
+    59     -0.674094   3 C  pz               82     -0.674094   4 C  pz        
+
+ Vector   48  Occ=0.000000D+00  E= 5.249748D-01
+              MO Center= -1.1D-09,  1.4D-07, -4.2D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      9.450204   3 C  s                83     -9.450204   4 C  s         
+    39     -5.591479   2 C  py               35      2.146607   2 C  py        
+    56     -1.538987   3 C  s                63      1.544726   3 C  pz        
+    79      1.538986   4 C  s                86     -1.544727   4 C  pz        
+    62     -1.251014   3 C  py               85     -1.251014   4 C  py        
+
+ Vector   49  Occ=0.000000D+00  E= 5.581792D-01
+              MO Center=  1.5D-09, -1.0D-08, -2.1D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      2.131126   2 C  px               57     -1.613403   3 C  px        
+    80     -1.613403   4 C  px               38     -0.787876   2 C  px        
+    30     -0.700948   2 C  px              101      0.653518   7 H  s         
+   104      0.653518   8 H  s               107     -0.653518   9 H  s         
+   110     -0.653518  10 H  s                53      0.473817   3 C  px        
+
+ Vector   50  Occ=0.000000D+00  E= 5.899069D-01
+              MO Center=  1.9D-09,  1.5D-07, -9.3D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101     -1.524242   7 H  s               104      1.524242   8 H  s         
+   107      1.524242   9 H  s               110     -1.524242  10 H  s         
+    57      1.439113   3 C  px               80     -1.439113   4 C  px        
+    53     -0.746179   3 C  px               76      0.746179   4 C  px        
+   100      0.349908   7 H  s               103     -0.349907   8 H  s         
+
+ Vector   51  Occ=0.000000D+00  E= 5.987245D-01
+              MO Center= -9.6D-11, -1.4D-07, -5.4D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      1.551360   2 C  px              101      1.471090   7 H  s         
+   104      1.471090   8 H  s               107     -1.471090   9 H  s         
+   110     -1.471090  10 H  s                34     -1.352164   2 C  px        
+    61     -1.083757   3 C  px               84     -1.083757   4 C  px        
+    53      0.571140   3 C  px               76      0.571140   4 C  px        
+
+ Vector   52  Occ=0.000000D+00  E= 6.254706D-01
+              MO Center=  3.7D-09,  5.5D-06, -2.3D-01, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      3.374746   2 C  py               60      2.954277   3 C  s         
+    83     -2.954276   4 C  s                59     -2.244427   3 C  pz        
+    82      2.244428   4 C  pz               95      1.985682   5 H  s         
+    98     -1.985673   6 H  s                56     -1.838030   3 C  s         
+    79      1.838030   4 C  s                62     -1.464675   3 C  py        
+
+ Vector   53  Occ=0.000000D+00  E= 6.282613D-01
+              MO Center= -7.8D-10, -5.3D-06, -4.1D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      2.708759   2 C  s                33     -2.201740   2 C  s         
+    36      1.707731   2 C  pz               40     -1.618881   2 C  pz        
+    95     -1.217529   5 H  s                98     -1.217543   6 H  s         
+    94      0.917638   5 H  s                97      0.917640   6 H  s         
+    29      0.830792   2 C  s                60     -0.678591   3 C  s         
+
+ Vector   54  Occ=0.000000D+00  E= 6.413301D-01
+              MO Center=  5.6D-09, -1.1D-07, -4.5D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     11.815505   2 C  s                60     -5.407087   3 C  s         
+    83     -5.407086   4 C  s                40     -2.635325   2 C  pz        
+    33     -2.149035   2 C  s                95      1.604471   5 H  s         
+    98      1.604471   6 H  s               101     -1.281615   7 H  s         
+   104     -1.281615   8 H  s               107     -1.281615   9 H  s         
+
+ Vector   55  Occ=0.000000D+00  E= 6.817234D-01
+              MO Center= -6.8D-10,  4.2D-07,  2.4D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      7.412684   3 C  s                83     -7.412712   4 C  s         
+    39     -4.421601   2 C  py               35     -4.346575   2 C  py        
+    62     -1.919490   3 C  py               85     -1.919496   4 C  py        
+    95      1.430864   5 H  s                98     -1.430860   6 H  s         
+    58     -1.401652   3 C  py               81     -1.401647   4 C  py        
+
+ Vector   56  Occ=0.000000D+00  E= 6.849233D-01
+              MO Center= -3.6D-09, -4.2D-07, -3.0D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37     19.594559   2 C  s                60    -10.533639   3 C  s         
+    83    -10.533619   4 C  s                33     -5.180214   2 C  s         
+    14     -3.264293   1 O  s                36      3.279708   2 C  pz        
+    40     -2.498563   2 C  pz               56      2.339212   3 C  s         
+    62      2.343249   3 C  py               79      2.339213   4 C  s         
+
+ Vector   57  Occ=0.000000D+00  E= 7.121737D-01
+              MO Center= -2.7D-09, -6.7D-08, -1.0D+00, r^2= 6.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     16.966591   3 C  s                83    -16.966591   4 C  s         
+    39     -6.867976   2 C  py               62     -3.765570   3 C  py        
+    85     -3.765570   4 C  py              101     -2.942316   7 H  s         
+   104      2.942316   8 H  s               107     -2.942316   9 H  s         
+   110      2.942316  10 H  s                63      1.574702   3 C  pz        
+
+ Vector   58  Occ=0.000000D+00  E= 7.676764D-01
+              MO Center= -6.6D-09,  1.1D-07, -3.6D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56     -6.130806   3 C  s                79     -6.130806   4 C  s         
+    37      5.689767   2 C  s                60     -4.397427   3 C  s         
+    83     -4.397427   4 C  s                33      2.223685   2 C  s         
+    95      1.781863   5 H  s                98      1.781863   6 H  s         
+    36     -1.645451   2 C  pz              101      1.544780   7 H  s         
+
+ Vector   59  Occ=0.000000D+00  E= 7.928550D-01
+              MO Center=  3.7D-10,  1.7D-08,  8.2D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      8.227563   2 C  s                14     -4.787949   1 O  s         
+    36      2.672302   2 C  pz               17      2.476415   1 O  pz        
+    37      2.167549   2 C  s                29     -1.850825   2 C  s         
+    56     -1.806444   3 C  s                79     -1.806443   4 C  s         
+    10     -1.386775   1 O  s                40     -0.698671   2 C  pz        
+
+ Vector   60  Occ=0.000000D+00  E= 9.455179D-01
+              MO Center=  1.4D-09, -1.9D-08, -7.3D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      8.678905   3 C  s                79     -8.678905   4 C  s         
+    35     -5.737618   2 C  py               60      4.875844   3 C  s         
+    83     -4.875844   4 C  s                39     -3.316861   2 C  py        
+    58     -2.297694   3 C  py               81     -2.297694   4 C  py        
+    52     -1.552239   3 C  s                75      1.552239   4 C  s         
+
+ Vector   61  Occ=0.000000D+00  E= 1.089982D+00
+              MO Center= -2.4D-10,  2.9D-08, -3.2D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.939849   2 C  dxy              65     -0.828628   3 C  dxy       
+    88     -0.828628   4 C  dxy             100      0.309832   7 H  s         
+   103     -0.309832   8 H  s               106     -0.309832   9 H  s         
+   109      0.309832  10 H  s                57     -0.231535   3 C  px        
+    80      0.231535   4 C  px               66      0.215219   3 C  dxz       
+
+ Vector   62  Occ=0.000000D+00  E= 1.100718D+00
+              MO Center=  3.4D-10, -2.5D-08,  8.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.495941   1 O  px               38      1.443719   2 C  px        
+    15     -1.331413   1 O  px                7     -0.750321   1 O  px        
+    61     -0.569780   3 C  px               84     -0.569780   4 C  px        
+    43      0.475178   2 C  dxz              65      0.477226   3 C  dxy       
+    88     -0.477226   4 C  dxy               3     -0.239665   1 O  px        
+
+ Vector   63  Occ=0.000000D+00  E= 1.145169D+00
+              MO Center= -5.3D-10,  2.7D-11,  1.6D+00, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.834677   1 O  s                36     -4.628098   2 C  pz        
+    33     -3.870364   2 C  s                13     -3.565369   1 O  pz        
+    37     -3.216766   2 C  s                10      2.918100   1 O  s         
+    40     -1.696844   2 C  pz               60      1.203873   3 C  s         
+    83      1.203873   4 C  s                58      0.960583   3 C  py        
+
+ Vector   64  Occ=0.000000D+00  E= 1.205002D+00
+              MO Center= -5.1D-10, -4.6D-09,  5.5D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.530300   1 O  px               43     -1.076958   2 C  dxz       
+    38      0.997373   2 C  px               15     -0.974893   1 O  px        
+    34     -0.860281   2 C  px               65     -0.626553   3 C  dxy       
+    88      0.626553   4 C  dxy              57      0.536583   3 C  px        
+    80      0.536583   4 C  px                7     -0.419003   1 O  px        
+
+ Vector   65  Occ=0.000000D+00  E= 1.245080D+00
+              MO Center= -3.2D-11,  1.9D-08,  1.5D+00, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60     13.220075   3 C  s                83    -13.220075   4 C  s         
+    39     -9.941861   2 C  py               12     -2.616262   1 O  py        
+    16      2.596863   1 O  py               35      2.410681   2 C  py        
+    63      2.330154   3 C  pz               86     -2.330154   4 C  pz        
+    56     -2.051164   3 C  s                79      2.051164   4 C  s         
+
+ Vector   66  Occ=0.000000D+00  E= 1.409272D+00
+              MO Center=  1.3D-09, -1.3D-07,  1.0D+00, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      6.257278   2 C  s                10      4.282167   1 O  s         
+    14     -3.415925   1 O  s                60     -2.593553   3 C  s         
+    83     -2.593552   4 C  s                 6     -1.570784   1 O  s         
+    33     -1.056427   2 C  s                13     -0.661328   1 O  pz        
+    63     -0.640839   3 C  pz               86     -0.640839   4 C  pz        
+
+ Vector   67  Occ=0.000000D+00  E= 1.417878D+00
+              MO Center= -2.7D-10,  9.8D-08, -3.4D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      4.405527   2 C  py               56     -3.366800   3 C  s         
+    79      3.366801   4 C  s                60      1.931967   3 C  s         
+    83     -1.931967   4 C  s                59     -1.378247   3 C  pz        
+    82      1.378247   4 C  pz               39     -0.976010   2 C  py        
+    12     -0.755917   1 O  py               69     -0.653099   3 C  dzz       
+
+ Vector   68  Occ=0.000000D+00  E= 1.464404D+00
+              MO Center= -2.1D-10,  2.5D-09, -3.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      5.821864   2 C  s                36      3.702944   2 C  pz        
+    60     -2.991602   3 C  s                83     -2.991602   4 C  s         
+    10     -2.194920   1 O  s                56      2.094649   3 C  s         
+    79      2.094649   4 C  s                33     -2.058044   2 C  s         
+    40     -1.746329   2 C  pz               58     -0.999971   3 C  py        
+
+ Vector   69  Occ=0.000000D+00  E= 1.550423D+00
+              MO Center=  1.1D-09,  1.2D-07, -5.8D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      1.111490   3 C  dxz              89     -1.111490   4 C  dxz       
+   100      0.946668   7 H  s               103     -0.946668   8 H  s         
+   106     -0.946668   9 H  s               109      0.946668  10 H  s         
+    57     -0.737224   3 C  px               80      0.737224   4 C  px        
+    65      0.695950   3 C  dxy              88      0.695950   4 C  dxy       
+
+ Vector   70  Occ=0.000000D+00  E= 1.574778D+00
+              MO Center= -1.1D-09, -1.3D-07, -7.5D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      1.395439   3 C  dxz              89      1.395439   4 C  dxz       
+   100      1.120397   7 H  s               103      1.120397   8 H  s         
+   106     -1.120397   9 H  s               109     -1.120397  10 H  s         
+    57     -0.707149   3 C  px               80     -0.707149   4 C  px        
+   101     -0.642846   7 H  s               104     -0.642846   8 H  s         
+
+ Vector   71  Occ=0.000000D+00  E= 1.585681D+00
+              MO Center=  9.1D-10, -1.2D-05, -3.7D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      4.887374   2 C  s                60     -2.381600   3 C  s         
+    83     -2.381614   4 C  s                33      1.845109   2 C  s         
+    14     -1.786943   1 O  s                36      1.481977   2 C  pz        
+    10     -1.417753   1 O  s                94     -1.247746   5 H  s         
+    97     -1.247759   6 H  s                95      1.145212   5 H  s         
+
+ Vector   72  Occ=0.000000D+00  E= 1.586159D+00
+              MO Center= -1.7D-09,  1.2D-05, -5.7D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      1.557148   3 C  s                83     -1.557125   4 C  s         
+    39     -1.379962   2 C  py               94      1.344981   5 H  s         
+    97     -1.344970   6 H  s                68     -0.876997   3 C  dyz       
+    91     -0.876988   4 C  dyz              63      0.830679   3 C  pz        
+    86     -0.830674   4 C  pz               95     -0.832242   5 H  s         
+
+ Vector   73  Occ=0.000000D+00  E= 1.639344D+00
+              MO Center= -3.4D-10, -1.6D-09, -3.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      1.416195   3 C  s                83     -1.416195   4 C  s         
+    56     -1.182574   3 C  s                79      1.182574   4 C  s         
+    39     -0.845306   2 C  py               68      0.812581   3 C  dyz       
+    91      0.812581   4 C  dyz              45      0.802495   2 C  dyz       
+    35      0.790462   2 C  py               59     -0.782547   3 C  pz        
+
+ Vector   74  Occ=0.000000D+00  E= 1.720481D+00
+              MO Center= -1.1D-09,  1.5D-08, -1.3D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.376009   2 C  dxz              65     -1.064000   3 C  dxy       
+    88      1.064000   4 C  dxy              34     -0.751666   2 C  px        
+    57      0.563345   3 C  px               80      0.563345   4 C  px        
+    20     -0.241775   1 O  dxz              15      0.140110   1 O  px        
+     7     -0.139239   1 O  px               26     -0.134645   2 C  px        
+
+ Vector   75  Occ=0.000000D+00  E= 1.724082D+00
+              MO Center=  2.4D-09, -1.5D-10, -2.1D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36     -4.093269   2 C  pz               10      3.795183   1 O  s         
+    33     -3.319818   2 C  s                37     -2.701700   2 C  s         
+    14      2.675701   1 O  s                13     -1.276283   1 O  pz        
+    58      1.099685   3 C  py               81     -1.099685   4 C  py        
+    17     -1.052048   1 O  pz               60      1.002138   3 C  s         
+
+ Vector   76  Occ=0.000000D+00  E= 1.794488D+00
+              MO Center=  4.0D-10, -1.0D-08, -3.5D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.447238   2 C  dxy              66     -0.794321   3 C  dxz       
+    89      0.794321   4 C  dxz              65      0.682317   3 C  dxy       
+    88      0.682317   4 C  dxy             101      0.675557   7 H  s         
+   104     -0.675557   8 H  s               107     -0.675557   9 H  s         
+   110      0.675557  10 H  s               100     -0.655642   7 H  s         
+
+ Vector   77  Occ=0.000000D+00  E= 1.945707D+00
+              MO Center=  2.7D-10, -1.9D-09, -3.3D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.841302   2 C  s                37     -3.943996   2 C  s         
+    56     -1.864010   3 C  s                79     -1.864010   4 C  s         
+    60      1.655934   3 C  s                83      1.655934   4 C  s         
+    10     -1.188517   1 O  s                41     -1.121761   2 C  dxx       
+    58      0.768306   3 C  py               81     -0.768306   4 C  py        
+
+ Vector   78  Occ=0.000000D+00  E= 2.010313D+00
+              MO Center= -7.8D-10,  4.1D-08, -5.2D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      5.874195   3 C  s                83     -5.874195   4 C  s         
+    39     -3.413016   2 C  py               35     -2.100500   2 C  py        
+    56      1.795219   3 C  s                79     -1.795219   4 C  s         
+    45      1.729851   2 C  dyz              62     -0.940936   3 C  py        
+    85     -0.940936   4 C  py               58     -0.851933   3 C  py        
+
+ Vector   79  Occ=0.000000D+00  E= 2.138124D+00
+              MO Center=  4.9D-10, -3.6D-08, -5.8D-02, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      2.951837   2 C  s                60     -1.555464   3 C  s         
+    83     -1.555464   4 C  s                95      1.077511   5 H  s         
+    98      1.077511   6 H  s                94     -0.982422   5 H  s         
+    97     -0.982422   6 H  s                10     -0.854692   1 O  s         
+    44      0.812215   2 C  dyy              46     -0.785223   2 C  dzz       
+
+ Vector   80  Occ=0.000000D+00  E= 2.417156D+00
+              MO Center= -7.4D-08, -1.3D-05, -9.5D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      5.263472   2 C  s                60     -3.535478   3 C  s         
+    83     -3.535526   4 C  s                33     -1.876381   2 C  s         
+   101      1.222251   7 H  s               104      1.222257   8 H  s         
+   107      1.222251   9 H  s               110      1.222257  10 H  s         
+   100     -1.156954   7 H  s               103     -1.156960   8 H  s         
+
+ Vector   81  Occ=0.000000D+00  E= 2.418437D+00
+              MO Center=  4.8D-09,  1.3D-05, -2.0D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      3.981318   3 C  s                83     -3.981274   4 C  s         
+    39     -1.817428   2 C  py               35      1.724729   2 C  py        
+    95     -1.720485   5 H  s                98      1.720475   6 H  s         
+    94      1.551825   5 H  s                97     -1.551815   6 H  s         
+    56     -1.275454   3 C  s                79      1.275448   4 C  s         
+
+ Vector   82  Occ=0.000000D+00  E= 2.430317D+00
+              MO Center=  7.1D-08,  3.7D-08, -9.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101     -1.023737   7 H  s               104     -1.023736   8 H  s         
+   107      1.023736   9 H  s               110      1.023736  10 H  s         
+   100      0.959415   7 H  s               103      0.959415   8 H  s         
+   106     -0.959415   9 H  s               109     -0.959415  10 H  s         
+    53     -0.763962   3 C  px               76     -0.763962   4 C  px        
+
+ Vector   83  Occ=0.000000D+00  E= 2.479031D+00
+              MO Center=  4.6D-08, -3.8D-08, -7.7D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.872090   7 H  s               104     -0.872090   8 H  s         
+   107     -0.872090   9 H  s               110      0.872090  10 H  s         
+   100     -0.789047   7 H  s               103      0.789047   8 H  s         
+   106      0.789047   9 H  s               109     -0.789047  10 H  s         
+    53      0.731005   3 C  px               76     -0.731005   4 C  px        
+
+ Vector   84  Occ=0.000000D+00  E= 2.494568D+00
+              MO Center= -4.9D-08, -2.4D-07, -1.0D+00, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      7.160169   3 C  s                83     -7.160170   4 C  s         
+    39     -2.428123   2 C  py               62     -1.850837   3 C  py        
+    85     -1.850837   4 C  py              101     -1.736872   7 H  s         
+   104      1.736872   8 H  s               107     -1.736872   9 H  s         
+   110      1.736873  10 H  s               100      1.251120   7 H  s         
+
+ Vector   85  Occ=0.000000D+00  E= 2.617111D+00
+              MO Center=  4.9D-10,  8.2D-08, -2.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      5.573289   2 C  s                60     -2.867990   3 C  s         
+    83     -2.867991   4 C  s                95      1.231143   5 H  s         
+    98      1.231143   6 H  s                94     -1.044756   5 H  s         
+    97     -1.044756   6 H  s                10      0.991219   1 O  s         
+    40     -0.911522   2 C  pz               93      0.737283   5 H  s         
+
+ Vector   86  Occ=0.000000D+00  E= 2.671631D+00
+              MO Center= -8.0D-10,  1.7D-09,  1.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.460281   2 C  px               26     -1.204110   2 C  px        
+    34     -0.860110   2 C  px               20     -0.451591   1 O  dxz       
+    43     -0.334470   2 C  dxz              66     -0.330259   3 C  dxz       
+    89     -0.330259   4 C  dxz              38      0.271055   2 C  px        
+    65      0.269370   3 C  dxy              88     -0.269370   4 C  dxy       
+
+ Vector   87  Occ=0.000000D+00  E= 2.850997D+00
+              MO Center=  5.5D-10, -1.7D-09,  1.1D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.799429   1 O  dxx              21     -0.796698   1 O  dyy       
+    67      0.379185   3 C  dyy              90      0.379185   4 C  dyy       
+    52     -0.311331   3 C  s                75     -0.311331   4 C  s         
+    32      0.295562   2 C  pz               37     -0.293901   2 C  s         
+    55      0.236474   3 C  pz               78      0.236474   4 C  pz        
+
+ Vector   88  Occ=0.000000D+00  E= 2.875844D+00
+              MO Center= -1.6D-10, -9.6D-09, -1.6D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      3.318928   3 C  s                83     -3.318928   4 C  s         
+    39     -1.675483   2 C  py               35     -1.277197   2 C  py        
+    31      0.921003   2 C  py               27     -0.903795   2 C  py        
+    62     -0.837840   3 C  py               85     -0.837840   4 C  py        
+    54     -0.575103   3 C  py               77     -0.575103   4 C  py        
+
+ Vector   89  Occ=0.000000D+00  E= 2.886160D+00
+              MO Center= -1.4D-10, -1.6D-11,  1.1D+00, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.633998   1 O  dxy              42     -0.499274   2 C  dxy       
+    66      0.351207   3 C  dxz              89     -0.351207   4 C  dxz       
+    99      0.237267   7 H  s               102     -0.237267   8 H  s         
+   105     -0.237267   9 H  s               108      0.237267  10 H  s         
+   100     -0.212826   7 H  s               103      0.212826   8 H  s         
+
+ Vector   90  Occ=0.000000D+00  E= 2.961285D+00
+              MO Center=  7.9D-10,  1.3D-08, -2.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      4.361325   2 C  s                33     -2.888754   2 C  s         
+    60     -2.059565   3 C  s                83     -2.059565   4 C  s         
+    41      1.136287   2 C  dxx              40     -1.108456   2 C  pz        
+    29     -1.052343   2 C  s                56      0.907403   3 C  s         
+    79      0.907403   4 C  s                36      0.880852   2 C  pz        
+
+ Vector   91  Occ=0.000000D+00  E= 3.060179D+00
+              MO Center=  2.0D-09,  1.6D-08, -6.8D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53      1.030207   3 C  px               76     -1.030207   4 C  px        
+    49     -0.782627   3 C  px               72      0.782627   4 C  px        
+    57     -0.576729   3 C  px               80      0.576729   4 C  px        
+    99     -0.525412   7 H  s               102      0.525412   8 H  s         
+   105      0.525412   9 H  s               108     -0.525412  10 H  s         
+
+ Vector   92  Occ=0.000000D+00  E= 3.102374D+00
+              MO Center= -1.4D-09, -2.4D-08, -2.1D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      2.484039   3 C  s                83     -2.484040   4 C  s         
+    56     -1.672482   3 C  s                79      1.672482   4 C  s         
+    39     -1.484896   2 C  py               35      0.967832   2 C  py        
+    59     -0.767140   3 C  pz               82      0.767140   4 C  pz        
+    93     -0.722002   5 H  s                96      0.722002   6 H  s         
+
+ Vector   93  Occ=0.000000D+00  E= 3.147757D+00
+              MO Center= -9.3D-09, -1.6D-08, -6.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      3.192900   2 C  s                60     -1.977844   3 C  s         
-    83     -1.977845   4 C  s                40     -1.787355   2 C  pz        
-    14      0.981692   1 O  s                58      0.893552   3 C  py        
-    81     -0.893552   4 C  py               33     -0.698273   2 C  s         
-    59     -0.674092   3 C  pz               82     -0.674092   4 C  pz        
+    53      0.991954   3 C  px               76      0.991954   4 C  px        
+    49     -0.744178   3 C  px               72     -0.744178   4 C  px        
+    57     -0.714763   3 C  px               80     -0.714763   4 C  px        
+    30     -0.576500   2 C  px               34      0.544464   2 C  px        
+    99     -0.536482   7 H  s               102     -0.536482   8 H  s         
+
+ Vector   94  Occ=0.000000D+00  E= 3.166675D+00
+              MO Center=  3.8D-09,  1.5D-07, -5.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      2.005884   2 C  s                33      1.853379   2 C  s         
+    14     -1.561082   1 O  s                36      1.216692   2 C  pz        
+    60     -1.025505   3 C  s                83     -1.025504   4 C  s         
+    56     -0.863623   3 C  s                79     -0.863623   4 C  s         
+    55     -0.847921   3 C  pz               78     -0.847921   4 C  pz        
+
+ Vector   95  Occ=0.000000D+00  E= 3.196515D+00
+              MO Center=  5.4D-09, -2.0D-07, -3.1D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      3.028256   3 C  s                79      3.028256   4 C  s         
+    37     -2.099631   2 C  s                60      1.450676   3 C  s         
+    83      1.450676   4 C  s                14     -1.155125   1 O  s         
+    64     -0.943111   3 C  dxx              69     -0.939135   3 C  dzz       
+    87     -0.943111   4 C  dxx              92     -0.939135   4 C  dzz       
+
+ Vector   96  Occ=0.000000D+00  E= 3.266932D+00
+              MO Center= -4.9D-11,  2.0D-07,  4.3D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.664382   2 C  s                14     -1.632563   1 O  s         
+    37      1.497175   2 C  s                32     -1.457054   2 C  pz        
+    46     -1.413175   2 C  dzz              44     -0.977126   2 C  dyy       
+    29      0.906987   2 C  s                28      0.876157   2 C  pz        
+    41     -0.781098   2 C  dxx              36      0.739112   2 C  pz        
+
+ Vector   97  Occ=0.000000D+00  E= 3.267881D+00
+              MO Center= -7.0D-10, -1.4D-07, -8.7D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      4.700396   3 C  s                79     -4.700391   4 C  s         
+    35     -2.149450   2 C  py               60      1.263061   3 C  s         
+    83     -1.263058   4 C  s                64     -1.195923   3 C  dxx       
+    87      1.195923   4 C  dxx              69     -1.041211   3 C  dzz       
+    92      1.041210   4 C  dzz              58     -0.944002   3 C  py        
+
+ Vector   98  Occ=0.000000D+00  E= 3.365478D+00
+              MO Center=  9.9D-11, -7.0D-10,  1.0D+00, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.762131   1 O  dxz              43      1.010978   2 C  dxz       
+    30      0.624426   2 C  px               11     -0.433212   1 O  px        
+    26     -0.335375   2 C  px               53      0.273288   3 C  px        
+    76      0.273288   4 C  px               15      0.236236   1 O  px        
+    66     -0.221777   3 C  dxz              89     -0.221777   4 C  dxz       
+
+ Vector   99  Occ=0.000000D+00  E= 3.523888D+00
+              MO Center=  5.4D-11, -4.7D-09,  9.8D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.763542   1 O  dyz              45      1.323111   2 C  dyz       
+    60      1.323916   3 C  s                83     -1.323916   4 C  s         
+    56     -1.265118   3 C  s                79      1.265118   4 C  s         
+    39     -1.070834   2 C  py               35      0.873515   2 C  py        
+    12     -0.685957   1 O  py               58      0.498497   3 C  py        
+
+ Vector  100  Occ=0.000000D+00  E= 3.777352D+00
+              MO Center=  1.7D-10,  5.1D-10,  8.9D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.706988   1 O  s                13     -1.858113   1 O  pz        
+    46     -1.518581   2 C  dzz              36     -1.488193   2 C  pz        
+    23      1.022673   1 O  dzz              44     -1.019584   2 C  dyy       
+    33     -0.942768   2 C  s                14      0.758849   1 O  s         
+    54     -0.761674   3 C  py               77      0.761674   4 C  py        
+
+ Vector  101  Occ=0.000000D+00  E= 4.071742D+00
+              MO Center= -1.7D-10,  3.6D-08, -2.2D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      2.921710   2 C  py               45     -2.226765   2 C  dyz       
+    54      1.453527   3 C  py               60      1.450194   3 C  s         
+    77      1.453527   4 C  py               83     -1.450194   4 C  s         
+    68      1.261741   3 C  dyz              91      1.261741   4 C  dyz       
+    27     -1.091881   2 C  py               39     -0.975885   2 C  py        
+
+ Vector  102  Occ=0.000000D+00  E= 4.084247D+00
+              MO Center=  3.9D-10, -3.6D-08,  3.1D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      2.691043   2 C  pz               37     -2.074946   2 C  s         
+    44     -1.604190   2 C  dyy              10     -1.449434   1 O  s         
+    54     -1.130057   3 C  py               77      1.130058   4 C  py        
+    13      1.115037   1 O  pz               33      1.035029   2 C  s         
+    60      0.933709   3 C  s                83      0.933709   4 C  s         
+
+ Vector  103  Occ=0.000000D+00  E= 5.041030D+00
+              MO Center= -1.9D-11, -6.6D-12,  1.4D+00, r^2= 6.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.594489   1 O  px                3     -1.281421   1 O  px        
+    11     -1.042811   1 O  px               38     -0.677311   2 C  px        
+    15      0.612553   1 O  px               34      0.304378   2 C  px        
+    61      0.241588   3 C  px               84      0.241588   4 C  px        
+    43     -0.175565   2 C  dxz              57     -0.150701   3 C  px        
+
+ Vector  104  Occ=0.000000D+00  E= 5.167749D+00
+              MO Center=  2.5D-12, -8.2D-10,  1.4D+00, r^2= 6.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    60      4.987744   3 C  s                83     -4.987744   4 C  s         
+    39     -3.717251   2 C  py                8      1.674028   1 O  py        
+    12     -1.323625   1 O  py                4     -1.285557   1 O  py        
+    35      1.129666   2 C  py               16      0.973651   1 O  py        
+    56     -0.849962   3 C  s                63      0.853924   3 C  pz        
+
+ Vector  105  Occ=0.000000D+00  E= 5.628803D+00
+              MO Center=  4.5D-11,  5.4D-10,  1.5D+00, r^2= 6.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      2.007201   1 O  pz               10     -2.001675   1 O  s         
+    14      1.941877   1 O  s                37     -1.910404   2 C  s         
+    32      1.348567   2 C  pz                5     -1.184796   1 O  pz        
+     6     -0.961190   1 O  s                46      0.921070   2 C  dzz       
+    21      0.779049   1 O  dyy              18      0.738609   1 O  dxx       
+
+ Vector  106  Occ=0.000000D+00  E= 6.544078D+00
+              MO Center=  2.2D-11,  5.9D-10,  1.1D+00, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.113569   1 O  s                23     -1.925802   1 O  dzz       
+    10      1.797281   1 O  s                18     -1.443915   1 O  dxx       
+    21     -1.399198   1 O  dyy              36     -1.297420   2 C  pz        
+     9      1.211814   1 O  pz               32      1.182632   2 C  pz        
+    46      0.815130   2 C  dzz              33     -0.782461   2 C  s         
+
+ Vector  107  Occ=0.000000D+00  E= 2.654422D+01
+              MO Center=  1.0D-12,  6.2D-09,  1.9D-01, r^2= 1.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.583337   2 C  s                24     -2.108317   2 C  s         
+    33     -1.293615   2 C  s                29     -1.092725   2 C  s         
+    37      0.847143   2 C  s                44      0.804750   2 C  dyy       
+    46      0.716134   2 C  dzz              41      0.671802   2 C  dxx       
+    60     -0.445926   3 C  s                83     -0.445926   4 C  s         
+
+ Vector  108  Occ=0.000000D+00  E= 2.655364D+01
+              MO Center=  2.0D-13,  1.6D-06, -6.1D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.828603   3 C  s                71     -1.828600   4 C  s         
+    47     -1.496353   3 C  s                70      1.496351   4 C  s         
+    56     -1.305115   3 C  s                79      1.305114   4 C  s         
+    52     -0.727692   3 C  s                75      0.727691   4 C  s         
+    60     -0.611972   3 C  s                83      0.611971   4 C  s         
+
+ Vector  109  Occ=0.000000D+00  E= 2.655438D+01
+              MO Center= -7.1D-13, -1.6D-06, -6.0D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.819368   3 C  s                71      1.819371   4 C  s         
+    47     -1.489221   3 C  s                70     -1.489223   4 C  s         
+    37      1.283373   2 C  s                56     -0.897456   3 C  s         
+    79     -0.897457   4 C  s                60     -0.822292   3 C  s         
+    83     -0.822293   4 C  s                52     -0.777602   3 C  s         
+
+ Vector  110  Occ=0.000000D+00  E= 5.541523D+01
+              MO Center=  2.0D-13,  4.0D-12,  1.4D+00, r^2= 7.4D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      2.722637   1 O  s                 1     -2.323591   1 O  s         
+     6     -1.079069   1 O  s                10     -0.674736   1 O  s         
+    23      0.628278   1 O  dzz              18      0.586016   1 O  dxx       
+    21      0.582098   1 O  dyy              36      0.330886   2 C  pz        
+    33      0.206478   2 C  s                37     -0.198698   2 C  s         
 
 
  center of mass
@@ -4218,18 +7097,18 @@ File balance: exchanges=     3  moved=    47  time=   0.0
 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000    -16.000000    -16.000000     32.000000
+     0   0 0 0     -0.000000    -16.000000    -16.000000     32.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.236383     -0.718064     -0.718064      0.199744
+     1   0 0 1     -1.236387     -0.718066     -0.718066      0.199744
 
      2   2 0 0    -18.225509    -14.619636    -14.619636     11.013763
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0    -17.851271    -73.887733    -73.887733    129.924196
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2    -21.992371    -58.754425    -58.754425     95.516478
+     2   0 2 0    -17.851267    -73.887732    -73.887732    129.924196
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2    -21.992368    -58.754423    -58.754423     95.516478
 
 
  Parallel integral file used     266 records with       0 large values
@@ -4240,18 +7119,18 @@ File balance: exchanges=     3  moved=    47  time=   0.0
 
             General Information
             -------------------
-           No. of orbitals :   220
-            Alpha orbitals :   110
-             Beta orbitals :   110
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :   110
+           No. of orbitals :     220
+            Alpha orbitals :     110
+             Beta orbitals :     110
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :     110
         Use of symmetry is : off
       Symmetry adaption is : off
-         Schwarz screening : 0.10D-07
+         Schwarz screening :  0.10D-07
 
               XC Information
               --------------
@@ -4266,17 +7145,17 @@ File balance: exchanges=     3  moved=    47  time=   0.0
              -----------------
           Calculation type : TDDFT             
          Wavefunction type : Restricted singlets
-          No. of electrons :    32
-           Alpha electrons :    16
-            Beta electrons :    16
-              No. of roots :    10
-          Max subspacesize :  6000
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :      32
+           Alpha electrons :      16
+            Beta electrons :      16
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
+        Davidson threshold :  0.10D-03
 
             Memory Information
             ------------------
@@ -4307,126 +7186,156 @@ File balance: exchanges=     3  moved=    47  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.55E+00   0.10+100       55.5
-    2     30       0     0.17E+00   0.55E-01      105.8
-    3     50       0     0.56E-01   0.22E-01      104.4
-    4     70       0     0.42E-01   0.15E-01      105.7
-    5     90       1     0.85E-02   0.14E-02      104.8
-    6    108       3     0.23E-02   0.86E-04       97.1
-    7    122       8     0.75E-03   0.28E-05       75.6
-    8    126       9     0.28E-03   0.20E-06       25.1
-    9    128       9     0.10E-03   0.25E-07       15.3
-   10    130      10     0.87E-04   0.33E-08       15.2
+    1     10       0     0.55E+00   0.10+100       31.2
+    2     30       0     0.17E+00   0.55E-01       58.0
+    3     50       0     0.56E-01   0.22E-01       58.6
+    4     70       0     0.42E-01   0.15E-01       61.4
+    5     90       1     0.85E-02   0.14E-02       60.8
+    6    108       3     0.23E-02   0.86E-04       54.6
+    7    122       8     0.75E-03   0.28E-05       41.7
+    8    126       9     0.28E-03   0.20E-06       16.5
+    9    128       9     0.10E-03   0.25E-07       13.3
+   10    130      10     0.87E-04   0.33E-08       13.0
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
 
-  Ground state a        -193.212458887769 a.u.
+  Ground state a        -193.212458889399 a.u.
 
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.162224161 a.u.                4.4143 eV 
+  Root   1 singlet a              0.162224213 a.u.                4.4143 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.75247  XZ  0.00000
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.75247  XZ -0.00000
      Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000129
+     Magnetic Dipole                               0.0000020800
+     Total Oscillator Strength                     0.0000020928
 
-     Occ.   16  a   ---  Virt.   17  a   -0.99450 X
-     Occ.   16  a   ---  Virt.   20  a   -0.08224 X
+     Occ.   16  a   ---  Virt.   17  a    0.99450 X
+     Occ.   16  a   ---  Virt.   20  a    0.08224 X
   ----------------------------------------------------------------------------
-  Root   2 singlet a              0.223873243 a.u.                6.0919 eV 
+  Root   2 singlet a              0.223873553 a.u.                6.0919 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.49583   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.46607  ZZ  0.00000
-     Dipole Oscillator Strength                         0.03669
-
-     Occ.   16  a   ---  Virt.   18  a    0.99350 X
-     Occ.   16  a   ---  Virt.   21  a   -0.08997 X
-     Occ.   16  a   ---  Virt.   22  a   -0.05882 X
+     Transition Moments    X  0.00000   Y  0.49583   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.46607  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0366917846
+     Electric Quadrupole                           0.0000000130
+     Magnetic Dipole                               0.0000003491
+     Total Oscillator Strength                     0.0366921467
+
+     Occ.   16  a   ---  Virt.   18  a   -0.99350 X
+     Occ.   16  a   ---  Virt.   21  a    0.08997 X
+     Occ.   16  a   ---  Virt.   22  a    0.05882 X
   ----------------------------------------------------------------------------
-  Root   3 singlet a              0.260069256 a.u.                7.0768 eV 
+  Root   3 singlet a              0.260069554 a.u.                7.0769 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.13790
-     Transition Moments   XX -0.42961  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -2.46311  YZ  0.00000  ZZ -0.99424
-     Dipole Oscillator Strength                         0.00330
-
-     Occ.   15  a   ---  Virt.   17  a   -0.13509 X
-     Occ.   16  a   ---  Virt.   19  a   -0.98718 X
-     Occ.   16  a   ---  Virt.   23  a   -0.05899 X
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.13790
+     Transition Moments   XX  0.42961  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  2.46311  YZ -0.00000  ZZ  0.99424
+     Dipole Oscillator Strength                    0.0032971989
+     Electric Quadrupole                           0.0000001032
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0032973021
+
+     Occ.   15  a   ---  Virt.   17  a    0.13509 X
+     Occ.   16  a   ---  Virt.   19  a    0.98718 X
+     Occ.   16  a   ---  Virt.   23  a    0.05899 X
   ----------------------------------------------------------------------------
-  Root   4 singlet a              0.269432003 a.u.                7.3316 eV 
+  Root   4 singlet a              0.269432288 a.u.                7.3316 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -1.04808  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY -1.04808  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000001144
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000001144
 
      Occ.   16  a   ---  Virt.   17  a   -0.08173 X
      Occ.   16  a   ---  Virt.   20  a    0.99385 X
      Occ.   16  a   ---  Virt.   27  a    0.05432 X
   ----------------------------------------------------------------------------
-  Root   5 singlet a              0.271703073 a.u.                7.3934 eV 
+  Root   5 singlet a              0.271703345 a.u.                7.3934 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.06701   Z  0.00000
+     Transition Moments    X -0.00000   Y  0.06701   Z -0.00000
      Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
      Transition Moments   YY  0.00000  YZ  2.12678  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00081
+     Dipole Oscillator Strength                    0.0008132983
+     Electric Quadrupole                           0.0000004831
+     Magnetic Dipole                               0.0000001819
+     Total Oscillator Strength                     0.0008139633
 
      Occ.   16  a   ---  Virt.   18  a    0.09684 X
      Occ.   16  a   ---  Virt.   21  a    0.98127 X
      Occ.   16  a   ---  Virt.   22  a    0.13848 X
-     Occ.   16  a   ---  Virt.   25  a    0.05180 X
+     Occ.   16  a   ---  Virt.   25  a    0.05181 X
      Occ.   16  a   ---  Virt.   26  a   -0.05948 X
   ----------------------------------------------------------------------------
-  Root   6 singlet a              0.283654512 a.u.                7.7186 eV 
+  Root   6 singlet a              0.283654812 a.u.                7.7186 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X  0.00000   Y -0.57463   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.80644  ZZ  0.00000
-     Dipole Oscillator Strength                         0.06244
-
-     Occ.   16  a   ---  Virt.   21  a   -0.14246 X
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.80643  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0624409906
+     Electric Quadrupole                           0.0000000790
+     Magnetic Dipole                               0.0000002033
+     Total Oscillator Strength                     0.0624412729
+
+     Occ.   16  a   ---  Virt.   21  a   -0.14245 X
      Occ.   16  a   ---  Virt.   22  a    0.98160 X
      Occ.   16  a   ---  Virt.   25  a   -0.08567 X
      Occ.   16  a   ---  Virt.   26  a   -0.05580 X
   ----------------------------------------------------------------------------
-  Root   7 singlet a              0.295541007 a.u.                8.0421 eV 
+  Root   7 singlet a              0.295541298 a.u.                8.0421 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.58026
-     Transition Moments   XX -0.10285  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.01155  YZ  0.00000  ZZ  0.37797
-     Dipole Oscillator Strength                         0.06634
-
-     Occ.   16  a   ---  Virt.   19  a    0.05541 X
-     Occ.   16  a   ---  Virt.   23  a   -0.99295 X
-     Occ.   16  a   ---  Virt.   29  a   -0.06213 X
+     Transition Moments    X  0.00000   Y -0.00000   Z  0.58026
+     Transition Moments   XX  0.10285  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.01155  YZ  0.00000  ZZ -0.37797
+     Dipole Oscillator Strength                    0.0663398701
+     Electric Quadrupole                           0.0000000090
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0663398791
+
+     Occ.   16  a   ---  Virt.   19  a   -0.05541 X
+     Occ.   16  a   ---  Virt.   23  a    0.99295 X
+     Occ.   16  a   ---  Virt.   29  a    0.06213 X
   ----------------------------------------------------------------------------
-  Root   8 singlet a              0.304675651 a.u.                8.2906 eV 
+  Root   8 singlet a              0.304675935 a.u.                8.2907 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.32458   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.11857
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.02140
-
-     Occ.   16  a   ---  Virt.   24  a   -0.99945 X
+     Transition Moments    X -0.32458   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.11857
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0213987978
+     Electric Quadrupole                           0.0000000021
+     Magnetic Dipole                               0.0000000423
+     Total Oscillator Strength                     0.0213988422
+
+     Occ.   16  a   ---  Virt.   24  a    0.99945 X
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.307846811 a.u.                8.3769 eV 
+  Root   9 singlet a              0.307846603 a.u.                8.3769 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.00989  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00989  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000003673
+     Total Oscillator Strength                     0.0000003673
 
      Occ.    9  a   ---  Virt.   17  a    0.11109 X
      Occ.   14  a   ---  Virt.   17  a    0.99111 X
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.309294556 a.u.                8.4163 eV 
+  Root  10 singlet a              0.309294818 a.u.                8.4163 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X  0.00000   Y -0.17655   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.00000
      Transition Moments   YY  0.00000  YZ -1.20036  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00643
+     Dipole Oscillator Strength                    0.0064269531
+     Electric Quadrupole                           0.0000002270
+     Magnetic Dipole                               0.0000006226
+     Total Oscillator Strength                     0.0064278027
 
      Occ.   16  a   ---  Virt.   21  a    0.05463 X
      Occ.   16  a   ---  Virt.   22  a   -0.08657 X
@@ -4435,15 +7344,16 @@ File balance: exchanges=     3  moved=    47  time=   0.0
 
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -193.212458887769
-        Excitation energy =      0.162224161258
-     Excited state energy =   -193.050234726510
+      Ground state energy =   -193.212458889399
+        Excitation energy =      0.162224213386
+     Excited state energy =   -193.050234676013
 
+  stored tddft:energy   -193.05023467601339     
  fn_civecs: ./ActnAcntrl_VEMExc_TDB3LYP.civecs_singlet                                                                                                                                                                                                                     
 
   CI vectors are stored in ./ActnAcntrl_VEMExc_TDB3LYP.cive
 
- Task  times  cpu:      715.6s     wall:      915.5s
+ Task  times  cpu:      416.5s     wall:      416.5s
 
 
                                 NWChem Input Module
@@ -4460,11 +7370,11 @@ File balance: exchanges=     3  moved=    47  time=   0.0
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 8168     8177     1.99e+07 9.13e+05 1.38e+07 2819        0     7458     
-number of processes/call 1.01e+00 1.17e+00 1.14e+00 1.70e+00 0.00e+00
-bytes total:             2.53e+10 8.25e+08 1.88e+10 6.68e+07 0.00e+00 5.97e+04
-bytes remote:            6.65e+09 1.02e+08 7.12e+09 -8.52e+06 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 60661192 bytes
+calls: 7412     7412     1.14e+07 1.02e+06 1.16e+07 3083        0     2906     
+number of processes/call 5.83e+11 6.49e+11 4.50e+10 0.00e+00 0.00e+00
+bytes total:             1.20e+10 9.87e+08 1.48e+10 2.46e+04 0.00e+00 2.32e+04
+bytes remote:            6.08e+09 1.03e+08 1.10e+10 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 58111120 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@@ -4474,11 +7384,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        27	       103
+	maximum number of blocks	        25	       105
 	current total bytes		         0	         0
-	maximum total bytes		  78580056	  52875480
-	maximum total K-bytes		     78581	     52876
-	maximum total M-bytes		        79	        53
+	maximum total bytes		  79104328	  52900200
+	maximum total K-bytes		     79105	     52901
+	maximum total M-bytes		        80	        53
 
 
                                      CITATION
@@ -4486,31 +7396,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
-
-                              AUTHORS & CONTRIBUTORS
-                              ----------------------
           E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-    J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma,
-       M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus,
-       M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
-      R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
       M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
 
- Total times  cpu:     3514.1s     wall:     4468.7s
+ Total times  cpu:     2204.8s     wall:     2204.8s
diff --git a/QA/tests/CF3COOmWat_SMD_M062X/CF3COOmWat_SMD_M062X.out b/QA/tests/CF3COOmWat_SMD_M062X/CF3COOmWat_SMD_M062X.out
index 6896310be70..211f26a4e66 100644
--- a/QA/tests/CF3COOmWat_SMD_M062X/CF3COOmWat_SMD_M062X.out
+++ b/QA/tests/CF3COOmWat_SMD_M062X/CF3COOmWat_SMD_M062X.out
@@ -1,6 +1,5 @@
  argument  1 = ./CF3COOmWat_SMD_M062X.nw
-All connections between all procs tested: SUCCESS
- 
+
 
 
 ============================== echo of input deck ==============================
@@ -46,26 +45,26 @@ task dft energy
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.6
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2015
+
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -81,66 +80,69 @@ task dft energy
            Job information
            ---------------
 
-    hostname        = g0
-    program         = /dtemp/niri/exec/nwchem-7222016
-    date            = Fri Jul 22 18:37:33 2016
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:55:00 2021
 
-    compiled        = Fri_Jul_22_18:17:22_2016
-    source          = /home/niri/nwchem/cascade/nwchem-trunk
-    nwchem branch   = Development
-    nwchem revision = 26854
-    ga revision     = 10584
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
     input           = ./CF3COOmWat_SMD_M062X.nw
     prefix          = CF3COOmWat_SMD_M062X.
     data base       = ./CF3COOmWat_SMD_M062X.db
     status          = startup
-    nproc           =       64
-    time left       =   2677s
+    nproc           =        4
+    time left       =     -1s
 
 
 
            Memory information
            ------------------
 
-    heap     =   13107194 doubles =    100.0 Mbytes
-    stack    =   13107199 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428793 doubles =    400.0 Mbytes
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
  Turning off AUTOSYM since
  SYMMETRY directive was detected!
- 
+
 
           ------
           auto-z
           ------
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 C                    6.0000     0.51221100     0.00000000    -0.01211700
@@ -150,14 +152,14 @@ task dft energy
     5 F                    9.0000     1.06191100     1.08760500    -0.61034100
     6 F                    9.0000     1.06196300    -1.08642600    -0.61231300
     7 F                    9.0000     0.99325500    -0.00112200     1.26692800
- 
+
       Atomic Mass 
       ----------- 
- 
+
       C                 12.000000
       O                 15.994910
       F                 18.998400
- 
+
 
  Effective nuclear repulsion energy (a.u.)     321.4092088026
 
@@ -166,14 +168,14 @@ task dft energy
         X                 Y               Z
  ---------------- ---------------- ----------------
     -0.0000094486    -0.0004667623    -0.0000075589
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       1.57420
@@ -197,8 +199,8 @@ task dft energy
    19 Torsion                  4     2     1     5         152.71853
    20 Torsion                  4     2     1     6          31.13456
    21 Torsion                  4     2     1     7         -88.07573
- 
- 
+
+
             XYZ format geometry
             -------------------
      7
@@ -210,7 +212,7 @@ task dft energy
  F                     1.06191100     1.08760500    -0.61034100
  F                     1.06196300    -1.08642600    -0.61231300
  F                     0.99325500    -0.00112200     1.26692800
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -248,10 +250,6 @@ task dft energy
 
 
 
-  library name resolved from: environment
-  library file name is: <
- /home/scicons/cascade/apps/nwchem-6.6/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -261,11 +259,11 @@ task dft energy
  *                           6-31G*                   on all atoms 
 
 
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
                       Basis "ao basis" -> "ao basis" (cartesian)
                       -----
   C (Carbon)
@@ -278,21 +276,21 @@ task dft energy
   1 S  2.92101550E+01  0.232184
   1 S  9.28666300E+00  0.467941
   1 S  3.16392700E+00  0.362312
- 
+
   2 S  7.86827240E+00 -0.119332
   2 S  1.88128850E+00 -0.160854
   2 S  5.44249300E-01  1.143456
- 
+
   3 P  7.86827240E+00  0.068999
   3 P  1.88128850E+00  0.316424
   3 P  5.44249300E-01  0.744308
- 
+
   4 S  1.68714400E-01  1.000000
- 
+
   5 P  1.68714400E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   O (Oxygen)
   ----------
             Exponent  Coefficients 
@@ -303,21 +301,21 @@ task dft energy
   1 S  5.29645000E+01  0.232714
   1 S  1.68975700E+01  0.470193
   1 S  5.79963530E+00  0.358521
- 
+
   2 S  1.55396160E+01 -0.110778
   2 S  3.59993360E+00 -0.148026
   2 S  1.01376180E+00  1.130767
- 
+
   3 P  1.55396160E+01  0.070874
   3 P  3.59993360E+00  0.339753
   3 P  1.01376180E+00  0.727159
- 
+
   4 S  2.70005800E-01  1.000000
- 
+
   5 P  2.70005800E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   F (Fluorine)
   ------------
             Exponent  Coefficients 
@@ -328,21 +326,21 @@ task dft energy
   1 S  6.73974453E+01  0.233186
   1 S  2.15199573E+01  0.471267
   1 S  7.40310130E+00  0.356619
- 
+
   2 S  2.08479528E+01 -0.108507
   2 S  4.80830834E+00 -0.146452
   2 S  1.34406986E+00  1.128689
- 
+
   3 P  2.08479528E+01  0.071629
   3 P  4.80830834E+00  0.345912
   3 P  1.34406986E+00  0.722470
- 
+
   4 S  3.58151393E-01  1.000000
- 
+
   5 P  3.58151393E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -365,7 +363,7 @@ task dft energy
  F                           6-31G*                  6       15   3s2p1d
 
 
- 
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -382,21 +380,6 @@ task dft energy
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.850
-    2  6.000  1.850
-    3  8.000  1.520
-    4  8.000  1.520
-    5  9.000  1.730
-    6  9.000  1.730
-    7  9.000  1.730
 
  solvent accessible surface
  --------------------------
@@ -423,6 +406,21 @@ task dft energy
  number of -cosmo- surface points =      444
  molecular surface =    110.423 angstrom**2
  molecular volume  =     62.075 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  1.850
+    2  6.000  1.850
+    3  8.000  1.520
+    4  8.000  1.520
+    5  9.000  1.730
+    6  9.000  1.730
+    7  9.000  1.730
  ...... end of -cosmo- initialization ......
 
 
@@ -430,7 +428,7 @@ task dft energy
  SMD-CDS SASA (angstrom**2)    =   128.444
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -442,20 +440,20 @@ task dft energy
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:   105
                      number of shells:    42
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
                        M06-2X Method XC Functional
                      Hartree-Fock (Exact) Exchange  0.540          
                         M06-2X Exchange Functional  1.000          
                       M06-2X Correlation Potential  1.000          
- 
+
              Grid Information
              ----------------
           Grid used for XC integration:  medium    
@@ -469,7 +467,7 @@ task dft energy
           Grid pruning is: on 
           Number of quadrature shells:   343
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -482,9 +480,9 @@ task dft energy
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
+
 
- 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -493,14 +491,14 @@ task dft energy
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-08
 
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:        -522.94620883
 
  Renormalizing density from      55.00 to     56
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -509,58 +507,70 @@ task dft energy
  2-e energy   =     538.759444
  HOMO         =       0.003546
  LUMO         =       0.351646
- 
-   Time after variat. SCF:      3.5
-   Time prior to 1st pass:      3.5
 
- Grid_pts file          = ./CF3COOmWat_SMD_M062X.gridpts.00
+   Time after variat. SCF:      0.5
+   Time prior to 1st pass:      0.5
+
+ Integral file          = ./CF3COOmWat_SMD_M062X.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =    123        Max. records in file   = 120043
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 3.264D+05 #integrals = 1.251D+07 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     3  moved=    60  time=   0.0
+
+
+ Grid_pts file          = ./CF3COOmWat_SMD_M062X.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      2        Max. recs in file   =  15832045
+ Max. records in memory =     15        Max. recs in file   =    640152
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.79             6785842
-          Stack Space remaining (MW):       13.11            13106468
+           Heap Space remaining (MW):        4.86             4856572
+          Stack Space remaining (MW):       13.11            13106476
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -525.7229560379 -8.47D+02  2.14D-02  2.92D+00     3.7
- d= 0,ls=0.0,diis     2   -525.6265974013  9.64D-02  1.11D-02  4.79D+00     3.8
- d= 0,ls=0.0,diis     3   -526.0572655051 -4.31D-01  1.47D-03  7.26D-02     3.9
- d= 0,ls=0.0,diis     4   -526.0630904971 -5.82D-03  4.03D-04  3.87D-03     3.9
- d= 0,ls=0.0,diis     5   -526.0634353220 -3.45D-04  9.62D-05  1.89D-04     4.0
- d= 0,ls=0.0,diis     6   -526.0634556226 -2.03D-05  4.76D-05  4.12D-05     4.1
+ d= 0,ls=0.0,diis     1   -525.7229562116 -8.47D+02  2.14D-02  2.92D+00     2.0
+ d= 0,ls=0.0,diis     2   -525.6265977061  9.64D-02  1.11D-02  4.79D+00     2.6
+ d= 0,ls=0.0,diis     3   -526.0572657292 -4.31D-01  1.47D-03  7.26D-02     3.2
+ d= 0,ls=0.0,diis     4   -526.0630906046 -5.82D-03  4.03D-04  3.87D-03     3.8
+ d= 0,ls=0.0,diis     5   -526.0634354621 -3.45D-04  9.63D-05  1.89D-04     4.4
   Resetting Diis
- d= 0,ls=0.0,diis     7   -526.0634598753 -4.25D-06  1.23D-05  1.29D-06     4.1
- d= 0,ls=0.0,diis     8   -526.0634600475 -1.72D-07  4.44D-06  1.13D-07     4.2
+ d= 0,ls=0.0,diis     6   -526.0634557627 -2.03D-05  4.77D-05  4.12D-05     5.0
+ d= 0,ls=0.0,diis     7   -526.0634600173 -4.25D-06  1.29D-05  1.29D-06     5.6
+ d= 0,ls=0.0,diis     8   -526.0634601403 -1.23D-07  4.76D-06  6.89D-07     6.2
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.78             6784042
-          Stack Space remaining (MW):       13.11            13106468
+           Heap Space remaining (MW):        4.85             4854772
+          Stack Space remaining (MW):       13.11            13106476
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -526.1600836693 -9.66D-02  1.53D-03  7.52D-03     4.5
- d= 0,ls=0.0,diis     2   -526.1618286769 -1.75D-03  3.38D-04  2.88D-03     4.8
- d= 0,ls=0.0,diis     3   -526.1620434083 -2.15D-04  2.03D-04  6.44D-04     5.1
- d= 0,ls=0.0,diis     4   -526.1621143149 -7.09D-05  4.22D-05  2.47D-05     5.3
- d= 0,ls=0.0,diis     5   -526.1621171834 -2.87D-06  1.43D-05  5.13D-06     5.6
- d= 0,ls=0.0,diis     6   -526.1621177720 -5.89D-07  3.93D-06  1.92D-07     5.9
-
-
-         Total DFT energy =     -526.162117772003
-      One electron energy =    -1389.713842117409
-           Coulomb energy =      591.284071075603
-    Exchange-Corr. energy =      -59.548382049692
+ d= 0,ls=0.0,diis     1   -526.1599174184 -9.65D-02  1.53D-03  7.39D-03     7.0
+ d= 0,ls=0.0,diis     2   -526.1616244756 -1.71D-03  3.35D-04  2.89D-03     7.8
+ d= 0,ls=0.0,diis     3   -526.1618411439 -2.17D-04  2.03D-04  6.27D-04     8.7
+ d= 0,ls=0.0,diis     4   -526.1619098278 -6.87D-05  4.19D-05  2.44D-05     9.5
+ d= 0,ls=0.0,diis     5   -526.1619128398 -3.01D-06  1.43D-05  5.06D-06    10.3
+ d= 0,ls=0.0,diis     6   -526.1619133550 -5.15D-07  3.88D-06  1.87D-07    11.1
+
+
+         Total DFT energy =     -526.161913354982
+      One electron energy =    -1389.697076501086
+           Coulomb energy =      591.283202631712
+    Exchange-Corr. energy =      -59.548411240297
  Nuclear repulsion energy =      321.409208802575
 
-             COSMO energy =       10.406826516920
+             COSMO energy =       10.391162952115
 
- Numeric. integr. density =       55.999997583750
+ Numeric. integr. density =       55.999997585041
 
-     Total iterative time =      2.3s
+     Total iterative time =     10.6s
 
 
                                 COSMO-SMD solvation results
@@ -568,1040 +578,1040 @@ task dft energy
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -526.063460047508
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -526.061113583133
-                               delta internal energy  =         0.002346464375 (    1.47 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -526.170811321617
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.109697738484 (  -68.84 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -526.162117772003
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -526.063460140318
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -526.061162716205
+                               delta internal energy  =         0.002297424113 (    1.44 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -526.170606904595
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.109444188391 (  -68.68 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -526.161913354982
                        G(SMD-CDS) energy contribution =         0.008693549614 (    5.46 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.098657724495 (  -61.91 kcal/mol)
- 
+     1 M fixed-concentration free energy of solvation =        -0.098453214664 (  -61.78 kcal/mol)
+
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
- Vector    1  Occ=2.000000D+00  E=-2.527180D+01
-              MO Center=  1.1D+00, -1.0D+00, -6.1D-01, r^2= 1.3D-01
+
+ Vector    1  Occ=2.000000D+00  E=-2.527173D+01
+              MO Center=  1.1D+00, -1.0D+00, -6.1D-01, r^2= 1.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      0.981868  6 F  s                 61     -0.155835  5 F  s          
- 
- Vector    2  Occ=2.000000D+00  E=-2.527178D+01
-              MO Center=  1.1D+00,  1.0D+00, -6.1D-01, r^2= 1.3D-01
+    76      0.982164  6 F  s                 61     -0.153936  5 F  s          
+
+ Vector    2  Occ=2.000000D+00  E=-2.527170D+01
+              MO Center=  1.1D+00,  1.0D+00, -6.1D-01, r^2= 1.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.981873  5 F  s                 76      0.155872  6 F  s          
- 
- Vector    3  Occ=2.000000D+00  E=-2.527105D+01
+    61      0.982167  5 F  s                 76      0.153965  6 F  s          
+
+ Vector    3  Occ=2.000000D+00  E=-2.527107D+01
               MO Center=  9.9D-01, -1.1D-03,  1.3D+00, r^2= 1.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    91      0.994133  7 F  s          
- 
- Vector    4  Occ=2.000000D+00  E=-1.959880D+01
-              MO Center= -1.5D+00,  4.6D-01, -6.6D-03, r^2= 1.1D+00
+    91      0.994123  7 F  s          
+
+ Vector    4  Occ=2.000000D+00  E=-1.959822D+01
+              MO Center= -1.5D+00,  3.6D-01, -6.6D-03, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.830722  3 O  s                 46     -0.545897  4 O  s          
- 
- Vector    5  Occ=2.000000D+00  E=-1.959878D+01
-              MO Center= -1.5D+00, -4.6D-01, -6.6D-03, r^2= 1.1D+00
+    31      0.806586  3 O  s                 46     -0.580965  4 O  s          
+
+ Vector    5  Occ=2.000000D+00  E=-1.959820D+01
+              MO Center= -1.5D+00, -3.6D-01, -6.6D-03, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46      0.830725  4 O  s                 31      0.545902  3 O  s          
- 
- Vector    6  Occ=2.000000D+00  E=-1.077675D+01
+    46      0.806589  4 O  s                 31      0.580970  3 O  s          
+
+ Vector    6  Occ=2.000000D+00  E=-1.077658D+01
               MO Center=  5.1D-01, -3.5D-08, -1.2D-02, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.994304  1 C  s                  2      0.039323  1 C  s          
- 
- Vector    7  Occ=2.000000D+00  E=-1.065962D+01
-              MO Center= -1.1D+00, -5.6D-09, -3.7D-02, r^2= 2.8D-02
+
+ Vector    7  Occ=2.000000D+00  E=-1.065911D+01
+              MO Center= -1.1D+00, -5.9D-09, -3.7D-02, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.994080  2 C  s                 17      0.040423  2 C  s          
- 
- Vector    8  Occ=2.000000D+00  E=-1.432753D+00
+    16      0.994080  2 C  s                 17      0.040422  2 C  s          
+
+ Vector    8  Occ=2.000000D+00  E=-1.432700D+00
               MO Center=  9.5D-01, -2.7D-04, -1.2D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.268483  5 F  s                 77      0.268628  6 F  s          
-    92      0.258618  7 F  s                 66      0.254274  5 F  s          
-    81      0.254393  6 F  s                 96      0.247207  7 F  s          
-     2      0.183925  1 C  s                 61     -0.120571  5 F  s          
-    76     -0.120634  6 F  s                 91     -0.116432  7 F  s          
- 
- Vector    9  Occ=2.000000D+00  E=-1.344031D+00
-              MO Center=  1.0D+00, -4.7D-03, -5.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    77     -0.368272  6 F  s                 62      0.366259  5 F  s          
-    81     -0.341229  6 F  s                 66      0.339405  5 F  s          
-    76      0.162104  6 F  s                 61     -0.161223  5 F  s          
-     4      0.133399  1 C  py                79     -0.036536  6 F  py         
-    64     -0.036321  5 F  py                11      0.032922  1 C  dxy        
- 
- Vector   10  Occ=2.000000D+00  E=-1.341831D+00
-              MO Center=  9.6D-01,  5.0D-03,  5.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    92      0.429573  7 F  s                 96      0.395225  7 F  s          
-    62     -0.210360  5 F  s                 77     -0.206629  6 F  s          
-    66     -0.192006  5 F  s                 81     -0.188536  6 F  s          
-    91     -0.188693  7 F  s                  5      0.130485  1 C  pz         
-    61      0.092224  5 F  s                 76      0.090580  6 F  s          
- 
- Vector   11  Occ=2.000000D+00  E=-1.162495D+00
-              MO Center= -1.4D+00, -3.9D-05, -1.4D-02, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.282044  3 O  s                 47      0.282045  4 O  s          
-    36      0.278285  3 O  s                 51      0.278274  4 O  s          
-    17      0.267595  2 C  s                 16     -0.139349  2 C  s          
-    31     -0.131062  3 O  s                 46     -0.131062  4 O  s          
-    34     -0.099089  3 O  py                49      0.099097  4 O  py         
- 
- Vector   12  Occ=2.000000D+00  E=-1.077060D+00
-              MO Center= -1.4D+00, -1.9D-05, -1.5D-02, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.356855  3 O  s                 51     -0.356854  4 O  s          
-    32      0.323105  3 O  s                 47     -0.323097  4 O  s          
-    19      0.266882  2 C  py                31     -0.151444  3 O  s          
-    46      0.151441  4 O  s                 34     -0.079363  3 O  py         
-    49     -0.079369  4 O  py                33      0.046300  3 O  px         
- 
- Vector   13  Occ=2.000000D+00  E=-8.075563D-01
-              MO Center=  5.4D-01, -8.6D-05, -3.6D-03, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.361684  1 C  s                 95     -0.184845  7 F  pz         
-    66     -0.174225  5 F  s                 81     -0.174246  6 F  s          
-    96     -0.172281  7 F  s                  6      0.164186  1 C  s          
-    18      0.163273  2 C  px                64     -0.159286  5 F  py         
-    79      0.159156  6 F  py                 1     -0.151876  1 C  s          
- 
- Vector   14  Occ=2.000000D+00  E=-6.929167D-01
-              MO Center=  3.1D-01, -1.4D-04, -1.9D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.335293  1 C  px                95     -0.198651  7 F  pz         
-    64     -0.191274  5 F  py                79      0.191170  6 F  py         
-    18     -0.177622  2 C  px                17     -0.143667  2 C  s          
-    36      0.133917  3 O  s                 51      0.133964  4 O  s          
-    93      0.127753  7 F  px                99     -0.123053  7 F  pz         
- 
- Vector   15  Occ=2.000000D+00  E=-6.605183D-01
-              MO Center=  9.2D-01, -2.8D-03,  2.8D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    95     -0.336880  7 F  pz                 5      0.328411  1 C  pz         
-    79     -0.237819  6 F  py                64      0.235846  5 F  py         
-    96     -0.216051  7 F  s                 99     -0.201237  7 F  pz         
-    93     -0.175222  7 F  px                83     -0.147800  6 F  py         
-    68      0.146631  5 F  py                65      0.104955  5 F  pz         
- 
- Vector   16  Occ=2.000000D+00  E=-6.594453D-01
+    62      0.268387  5 F  s                 77      0.268533  6 F  s          
+    92      0.258844  7 F  s                 66      0.254184  5 F  s          
+    81      0.254304  6 F  s                 96      0.247429  7 F  s          
+     2      0.183894  1 C  s                 61     -0.120529  5 F  s          
+    76     -0.120592  6 F  s                 91     -0.116534  7 F  s          
+
+ Vector    9  Occ=2.000000D+00  E=-1.343954D+00
+              MO Center=  1.0D+00, -4.9D-03, -5.4D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    77     -0.368322  6 F  s                 62      0.366217  5 F  s          
+    81     -0.341274  6 F  s                 66      0.339366  5 F  s          
+    76      0.162126  6 F  s                 61     -0.161205  5 F  s          
+     4      0.133380  1 C  py                79     -0.036536  6 F  py         
+    64     -0.036308  5 F  py                11      0.032930  1 C  dxy        
+
+ Vector   10  Occ=2.000000D+00  E=-1.341829D+00
+              MO Center=  9.6D-01,  5.3D-03,  5.9D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    92      0.429437  7 F  s                 96      0.395156  7 F  s          
+    62     -0.210575  5 F  s                 77     -0.206682  6 F  s          
+    66     -0.192210  5 F  s                 81     -0.188591  6 F  s          
+    91     -0.188640  7 F  s                  5      0.130452  1 C  pz         
+    61      0.092320  5 F  s                 76      0.090605  6 F  s          
+
+ Vector   11  Occ=2.000000D+00  E=-1.161871D+00
+              MO Center= -1.4D+00, -4.7D-05, -1.4D-02, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.282059  3 O  s                 47      0.282063  4 O  s          
+    36      0.278230  3 O  s                 51      0.278223  4 O  s          
+    17      0.267651  2 C  s                 16     -0.139357  2 C  s          
+    31     -0.131057  3 O  s                 46     -0.131059  4 O  s          
+    34     -0.099065  3 O  py                49      0.099072  4 O  py         
+
+ Vector   12  Occ=2.000000D+00  E=-1.076456D+00
+              MO Center= -1.4D+00, -1.1D-05, -1.5D-02, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.356833  3 O  s                 51     -0.356829  4 O  s          
+    32      0.323116  3 O  s                 47     -0.323105  4 O  s          
+    19      0.266914  2 C  py                31     -0.151443  3 O  s          
+    46      0.151439  4 O  s                 34     -0.079337  3 O  py         
+    49     -0.079342  4 O  py                33      0.046327  3 O  px         
+
+ Vector   13  Occ=2.000000D+00  E=-8.074139D-01
+              MO Center=  5.4D-01, -8.7D-05, -3.3D-03, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.361721  1 C  s                 95     -0.185204  7 F  pz         
+    66     -0.174288  5 F  s                 81     -0.174309  6 F  s          
+    96     -0.172381  7 F  s                  6      0.164198  1 C  s          
+    18      0.162972  2 C  px                64     -0.159474  5 F  py         
+    79      0.159344  6 F  py                 1     -0.151894  1 C  s          
+
+ Vector   14  Occ=2.000000D+00  E=-6.927180D-01
+              MO Center=  3.1D-01, -1.5D-04, -1.9D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.335368  1 C  px                95     -0.198654  7 F  pz         
+    64     -0.190965  5 F  py                79      0.190861  6 F  py         
+    18     -0.177761  2 C  px                17     -0.143534  2 C  s          
+    36      0.133959  3 O  s                 51      0.134007  4 O  s          
+    93      0.128167  7 F  px                99     -0.123076  7 F  pz         
+
+ Vector   15  Occ=2.000000D+00  E=-6.604926D-01
+              MO Center=  9.2D-01, -2.7D-03,  2.8D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95     -0.336881  7 F  pz                 5      0.328368  1 C  pz         
+    79     -0.237932  6 F  py                64      0.235992  5 F  py         
+    96     -0.215897  7 F  s                 99     -0.201293  7 F  pz         
+    93     -0.175294  7 F  px                83     -0.147895  6 F  py         
+    68      0.146745  5 F  py                65      0.104781  5 F  pz         
+
+ Vector   16  Occ=2.000000D+00  E=-6.593913D-01
               MO Center=  9.5D-01,  2.7D-03, -2.7D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.329762  1 C  py                80     -0.238010  6 F  pz         
-    65      0.236698  5 F  pz                94      0.229447  7 F  py         
-    64     -0.193144  5 F  py                79     -0.190464  6 F  py         
-    66     -0.182123  5 F  s                 81      0.181179  6 F  s          
-    63     -0.177867  5 F  px                78      0.177067  6 F  px         
- 
- Vector   17  Occ=2.000000D+00  E=-5.691445D-01
-              MO Center= -9.2D-01,  9.2D-05, -9.8D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.293978  3 O  s                 51      0.294045  4 O  s          
-    34      0.277338  3 O  py                49     -0.277339  4 O  py         
-    17     -0.260431  2 C  s                 21     -0.237549  2 C  s          
-    63     -0.198422  5 F  px                78     -0.198385  6 F  px         
-    38      0.169807  3 O  py                53     -0.169791  4 O  py         
- 
- Vector   18  Occ=2.000000D+00  E=-5.463570D-01
-              MO Center=  9.8D-01,  8.0D-04,  3.5D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    94      0.372764  7 F  py                78     -0.312883  6 F  px         
-    63      0.310273  5 F  px                98      0.258420  7 F  py         
-    82     -0.228710  6 F  px                67      0.226834  5 F  px         
-    65      0.171207  5 F  pz                80     -0.166638  6 F  pz         
-    23     -0.116986  2 C  py                69      0.116777  5 F  pz         
- 
- Vector   19  Occ=2.000000D+00  E=-5.461476D-01
-              MO Center=  8.9D-01, -1.3D-03,  1.6D-01, r^2= 2.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    93      0.411253  7 F  px                97      0.296955  7 F  px         
-    80      0.269258  6 F  pz                65      0.266694  5 F  pz         
-    84      0.189872  6 F  pz                69      0.188147  5 F  pz         
-    63     -0.152104  5 F  px                78     -0.146998  6 F  px         
-    79     -0.146142  6 F  py                64      0.143633  5 F  py         
- 
- Vector   20  Occ=2.000000D+00  E=-5.084150D-01
-              MO Center=  6.5D-01, -3.0D-03,  2.3D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    95      0.363461  7 F  pz                65      0.301869  5 F  pz         
-    80      0.302641  6 F  pz                99      0.262676  7 F  pz         
-    93     -0.238909  7 F  px                69      0.205619  5 F  pz         
-    84      0.206286  6 F  pz                97     -0.160226  7 F  px         
-    20      0.141699  2 C  pz                35      0.119473  3 O  pz         
- 
- Vector   21  Occ=2.000000D+00  E=-5.076750D-01
-              MO Center=  2.4D-01,  2.8D-03, -1.8D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.315161  5 F  py                79      0.314479  6 F  py         
-    94      0.241805  7 F  py                68      0.223042  5 F  py         
-    83      0.222422  6 F  py                19      0.187205  2 C  py         
-    63     -0.179598  5 F  px                78      0.178428  6 F  px         
-    98      0.158718  7 F  py                34     -0.145395  3 O  py         
- 
- Vector   22  Occ=2.000000D+00  E=-4.977749D-01
-              MO Center= -7.3D-01, -5.2D-05, -1.6D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.305598  2 C  py                34     -0.266486  3 O  py         
-    49     -0.265562  4 O  py                78     -0.205836  6 F  px         
-    63      0.204578  5 F  px                36     -0.187002  3 O  s          
-    51      0.186467  4 O  s                 64     -0.168655  5 F  py         
-    79     -0.168697  6 F  py                33      0.167763  3 O  px         
- 
- Vector   23  Occ=2.000000D+00  E=-4.954186D-01
-              MO Center= -1.5D-01,  7.6D-04, -3.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.298910  2 C  px                63      0.278457  5 F  px         
-    78      0.277088  6 F  px                93      0.249944  7 F  px         
-    67      0.191890  5 F  px                82      0.190944  6 F  px         
-    49     -0.179681  4 O  py                34      0.178352  3 O  py         
-    97      0.173789  7 F  px                22      0.160951  2 C  px         
- 
- Vector   24  Occ=2.000000D+00  E=-4.868044D-01
-              MO Center=  1.0D+00,  2.3D-04,  5.7D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    94      0.414855  7 F  py                65     -0.347854  5 F  pz         
-    80      0.347386  6 F  pz                98      0.292615  7 F  py         
-    69     -0.242706  5 F  pz                84      0.242376  6 F  pz         
-    64     -0.187301  5 F  py                79     -0.187886  6 F  py         
-    68     -0.131555  5 F  py                83     -0.131965  6 F  py         
- 
- Vector   25  Occ=2.000000D+00  E=-4.753074D-01
-              MO Center= -8.7D-01, -5.2D-05,  5.4D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.332983  2 C  pz                35      0.300002  3 O  pz         
-    50      0.299973  4 O  pz                93      0.218253  7 F  px         
-    39      0.197542  3 O  pz                54      0.197511  4 O  pz         
-    24      0.170224  2 C  pz                97      0.153268  7 F  px         
-    63     -0.125407  5 F  px                78     -0.125673  6 F  px         
- 
- Vector   26  Occ=2.000000D+00  E=-3.365599D-01
-              MO Center= -1.5D+00,  1.9D-04, -1.4D-03, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.350288  3 O  px                48     -0.350221  4 O  px         
-    37      0.266215  3 O  px                52     -0.266182  4 O  px         
-    34      0.262779  3 O  py                49      0.262699  4 O  py         
-    38      0.205063  3 O  py                53      0.205004  4 O  py         
-    35      0.127333  3 O  pz                50     -0.127341  4 O  pz         
- 
- Vector   27  Occ=2.000000D+00  E=-3.327876D-01
-              MO Center= -1.5D+00, -5.3D-05, -2.4D-02, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.426095  3 O  pz                50     -0.426111  4 O  pz         
-    39      0.350240  3 O  pz                54     -0.350252  4 O  pz         
-    33     -0.097578  3 O  px                48      0.097532  4 O  px         
-    34     -0.091459  3 O  py                49     -0.091439  4 O  py         
-    29      0.080976  2 C  dyz               38     -0.076047  3 O  py         
- 
- Vector   28  Occ=2.000000D+00  E=-3.221543D-01
-              MO Center= -1.0D+00, -2.8D-04, -5.8D-03, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.387171  3 O  px                48      0.387290  4 O  px         
-     6     -0.321681  1 C  s                 37      0.309025  3 O  px         
-    52      0.309116  4 O  px                 3      0.299549  1 C  px         
-    18     -0.148046  2 C  px                 2     -0.142365  1 C  s          
-    93     -0.132941  7 F  px                21     -0.127500  2 C  s          
- 
- Vector   29  Occ=0.000000D+00  E= 7.757009D-02
-              MO Center= -8.8D-01,  1.2D-05, -4.8D-02, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.467040  2 C  pz                24      0.459237  2 C  pz         
-    39     -0.359326  3 O  pz                54     -0.359326  4 O  pz         
-     9      0.357401  1 C  pz                35     -0.308985  3 O  pz         
-    50     -0.308953  4 O  pz                96     -0.276987  7 F  s          
-     5      0.211844  1 C  pz                99      0.135524  7 F  pz         
- 
- Vector   30  Occ=0.000000D+00  E= 2.265797D-01
-              MO Center=  3.4D-01, -2.4D-05, -5.4D-03, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.789458  1 C  py                 4      0.631840  1 C  py         
-    23      0.539048  2 C  py                66     -0.480316  5 F  s          
-    81      0.479713  6 F  s                 36     -0.417107  3 O  s          
-    51      0.416280  4 O  s                 67      0.208974  5 F  px         
-    82     -0.208856  6 F  px                69     -0.204056  5 F  pz         
- 
- Vector   31  Occ=0.000000D+00  E= 2.748517D-01
-              MO Center=  1.6D-01,  7.0D-05,  5.3D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.023267  1 C  pz                96     -0.716270  7 F  s          
-     5      0.646711  1 C  pz                24     -0.504284  2 C  pz         
-    99      0.371861  7 F  pz                20     -0.360725  2 C  pz         
-     6      0.352125  1 C  s                 81      0.252369  6 F  s          
-    66      0.250998  5 F  s                 21     -0.243703  2 C  s          
- 
- Vector   32  Occ=0.000000D+00  E= 2.868836D-01
-              MO Center=  2.3D-01,  9.8D-05, -8.6D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21     -1.741129  2 C  s                  6      1.682090  1 C  s          
-    36      0.560036  3 O  s                 51      0.560418  4 O  s          
-    66     -0.456860  5 F  s                 81     -0.457092  6 F  s          
-     2      0.446006  1 C  s                 96     -0.421420  7 F  s          
-    38     -0.327729  3 O  py                53      0.327858  4 O  py         
- 
- Vector   33  Occ=0.000000D+00  E= 2.972675D-01
-              MO Center= -9.0D-02, -1.8D-04,  1.4D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.618038  2 C  s                  7      1.037009  1 C  px         
-    36     -0.870304  3 O  s                 51     -0.870795  4 O  s          
-     3      0.551848  1 C  px                38      0.536725  3 O  py         
-    53     -0.536879  4 O  py                66     -0.360603  5 F  s          
-    81     -0.360864  6 F  s                 68      0.249959  5 F  py         
- 
- Vector   34  Occ=0.000000D+00  E= 3.650786D-01
+     4      0.329691  1 C  py                80     -0.238008  6 F  pz         
+    65      0.236715  5 F  pz                94      0.229601  7 F  py         
+    64     -0.193126  5 F  py                79     -0.190485  6 F  py         
+    66     -0.182077  5 F  s                 81      0.181150  6 F  s          
+    63     -0.177829  5 F  px                78      0.177046  6 F  px         
+
+ Vector   17  Occ=2.000000D+00  E=-5.687159D-01
+              MO Center= -9.2D-01,  8.2D-05, -9.9D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.293820  3 O  s                 51      0.293889  4 O  s          
+    34      0.276902  3 O  py                49     -0.276906  4 O  py         
+    17     -0.260496  2 C  s                 21     -0.237998  2 C  s          
+    63     -0.199187  5 F  px                78     -0.199153  6 F  px         
+    38      0.169605  3 O  py                53     -0.169591  4 O  py         
+
+ Vector   18  Occ=2.000000D+00  E=-5.463199D-01
+              MO Center=  9.8D-01,  7.6D-04,  3.6D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      0.373303  7 F  py                78     -0.312675  6 F  px         
+    63      0.310204  5 F  px                98      0.258809  7 F  py         
+    82     -0.228565  6 F  px                67      0.226790  5 F  px         
+    65      0.170766  5 F  pz                80     -0.166438  6 F  pz         
+    23     -0.116772  2 C  py                69      0.116474  5 F  pz         
+
+ Vector   19  Occ=2.000000D+00  E=-5.461073D-01
+              MO Center=  8.9D-01, -1.2D-03,  1.6D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    93      0.411734  7 F  px                97      0.297327  7 F  px         
+    80      0.269149  6 F  pz                65      0.266741  5 F  pz         
+    84      0.189802  6 F  pz                69      0.188183  5 F  pz         
+    63     -0.151632  5 F  px                78     -0.146808  6 F  px         
+    79     -0.146063  6 F  py                64      0.143646  5 F  py         
+
+ Vector   20  Occ=2.000000D+00  E=-5.083332D-01
+              MO Center=  6.6D-01, -2.8D-03,  2.4D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.363809  7 F  pz                65      0.302361  5 F  pz         
+    80      0.303088  6 F  pz                99      0.262981  7 F  pz         
+    93     -0.240886  7 F  px                69      0.205985  5 F  pz         
+    84      0.206609  6 F  pz                97     -0.161642  7 F  px         
+    20      0.139688  2 C  pz                35      0.117622  3 O  pz         
+
+ Vector   21  Occ=2.000000D+00  E=-5.074767D-01
+              MO Center=  2.8D-01,  2.6D-03, -1.9D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    64      0.317998  5 F  py                79      0.317369  6 F  py         
+    94      0.243984  7 F  py                68      0.225088  5 F  py         
+    83      0.224516  6 F  py                63     -0.184433  5 F  px         
+    78      0.183386  6 F  px                19      0.180879  2 C  py         
+    98      0.160249  7 F  py                34     -0.139965  3 O  py         
+
+ Vector   22  Occ=2.000000D+00  E=-4.973826D-01
+              MO Center= -7.8D-01, -2.3D-05, -1.5D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.309442  2 C  py                34     -0.269461  3 O  py         
+    49     -0.268522  4 O  py                78     -0.201802  6 F  px         
+    63      0.200524  5 F  px                36     -0.190107  3 O  s          
+    51      0.189561  4 O  s                 33      0.170617  3 O  px         
+    48     -0.171444  4 O  px                38     -0.166967  3 O  py         
+
+ Vector   23  Occ=2.000000D+00  E=-4.950861D-01
+              MO Center= -1.5D-01,  7.2D-04, -3.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.299413  2 C  px                63      0.278223  5 F  px         
+    78      0.276857  6 F  px                93      0.249201  7 F  px         
+    67      0.191792  5 F  px                82      0.190848  6 F  px         
+    49     -0.180334  4 O  py                34      0.178972  3 O  py         
+    97      0.173367  7 F  px                22      0.160245  2 C  px         
+
+ Vector   24  Occ=2.000000D+00  E=-4.867940D-01
+              MO Center=  1.0D+00,  2.5D-04,  5.5D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    94      0.414263  7 F  py                65     -0.347883  5 F  pz         
+    80      0.347406  6 F  pz                98      0.292250  7 F  py         
+    69     -0.242727  5 F  pz                84      0.242390  6 F  pz         
+    64     -0.187788  5 F  py                79     -0.188373  6 F  py         
+    68     -0.131913  5 F  py                83     -0.132323  6 F  py         
+
+ Vector   25  Occ=2.000000D+00  E=-4.748322D-01
+              MO Center= -8.8D-01, -5.7D-05,  5.1D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.334042  2 C  pz                35      0.300783  3 O  pz         
+    50      0.300756  4 O  pz                93      0.215969  7 F  px         
+    39      0.198011  3 O  pz                54      0.197981  4 O  pz         
+    24      0.170788  2 C  pz                97      0.151733  7 F  px         
+    63     -0.124718  5 F  px                78     -0.124983  6 F  px         
+
+ Vector   26  Occ=2.000000D+00  E=-3.359705D-01
+              MO Center= -1.5D+00,  1.6D-04, -9.4D-04, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.349335  3 O  px                48     -0.349286  4 O  px         
+    37      0.265508  3 O  px                52     -0.265489  4 O  px         
+    34      0.261774  3 O  py                49      0.261693  4 O  py         
+    38      0.204175  3 O  py                53      0.204115  4 O  py         
+    35      0.131628  3 O  pz                50     -0.131636  4 O  pz         
+
+ Vector   27  Occ=2.000000D+00  E=-3.321624D-01
+              MO Center= -1.5D+00, -5.3D-05, -2.5D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.424786  3 O  pz                50     -0.424801  4 O  pz         
+    39      0.349133  3 O  pz                54     -0.349145  4 O  pz         
+    33     -0.101167  3 O  px                48      0.101131  4 O  px         
+    34     -0.094142  3 O  py                49     -0.094121  4 O  py         
+    29      0.080743  2 C  dyz               38     -0.078087  3 O  py         
+
+ Vector   28  Occ=2.000000D+00  E=-3.216277D-01
+              MO Center= -1.0D+00, -2.4D-04, -5.8D-03, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.387392  3 O  px                48      0.387491  4 O  px         
+     6     -0.320996  1 C  s                 37      0.309207  3 O  px         
+    52      0.309285  4 O  px                 3      0.299464  1 C  px         
+    18     -0.147496  2 C  px                 2     -0.142577  1 C  s          
+    93     -0.132612  7 F  px                21     -0.127566  2 C  s          
+
+ Vector   29  Occ=0.000000D+00  E= 7.798042D-02
+              MO Center= -8.8D-01,  1.3D-05, -4.8D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.466641  2 C  pz                24      0.459037  2 C  pz         
+     9      0.358104  1 C  pz                39     -0.359306  3 O  pz         
+    54     -0.359305  4 O  pz                35     -0.308893  3 O  pz         
+    50     -0.308861  4 O  pz                96     -0.277361  7 F  s          
+     5      0.212307  1 C  pz                99      0.135756  7 F  pz         
+
+ Vector   30  Occ=0.000000D+00  E= 2.267858D-01
+              MO Center=  3.4D-01, -2.5D-05, -5.3D-03, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.790160  1 C  py                 4      0.632102  1 C  py         
+    23      0.536999  2 C  py                66     -0.480567  5 F  s          
+    81      0.479965  6 F  s                 36     -0.415850  3 O  s          
+    51      0.415024  4 O  s                 67      0.209000  5 F  px         
+    82     -0.208882  6 F  px                69     -0.204152  5 F  pz         
+
+ Vector   31  Occ=0.000000D+00  E= 2.750621D-01
+              MO Center=  1.6D-01,  7.0D-05,  5.5D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.022589  1 C  pz                96     -0.716687  7 F  s          
+     5      0.646611  1 C  pz                24     -0.504623  2 C  pz         
+    99      0.372598  7 F  pz                20     -0.360867  2 C  pz         
+     6      0.354736  1 C  s                 81      0.250943  6 F  s          
+    66      0.249574  5 F  s                 21     -0.242622  2 C  s          
+
+ Vector   32  Occ=0.000000D+00  E= 2.870831D-01
+              MO Center=  2.6D-01,  9.6D-05, -8.8D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.686026  1 C  s                 21     -1.693044  2 C  s          
+    36      0.543733  3 O  s                 51      0.544106  4 O  s          
+    66     -0.463799  5 F  s                 81     -0.464039  6 F  s          
+     2      0.446054  1 C  s                 96     -0.424007  7 F  s          
+    68      0.321717  5 F  py                83     -0.321420  6 F  py         
+
+ Vector   33  Occ=0.000000D+00  E= 2.975560D-01
+              MO Center= -1.2D-01, -1.7D-04,  1.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      2.650784  2 C  s                  7      1.040346  1 C  px         
+    36     -0.878357  3 O  s                 51     -0.878855  4 O  s          
+     3      0.550836  1 C  px                38      0.541144  3 O  py         
+    53     -0.541301  4 O  py                66     -0.352829  5 F  s          
+    81     -0.353085  6 F  s                 68      0.244513  5 F  py         
+
+ Vector   34  Occ=0.000000D+00  E= 3.656846D-01
               MO Center= -1.0D+00,  2.4D-05, -3.6D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      2.000082  2 C  px                 6     -1.471939  1 C  s          
-     7      1.223259  1 C  px                36      0.749364  3 O  s          
-    51      0.748443  4 O  s                 38     -0.533619  3 O  py         
-    53      0.533344  4 O  py                18      0.510795  2 C  px         
-     3      0.315890  1 C  px                37     -0.258880  3 O  px         
- 
- Vector   35  Occ=0.000000D+00  E= 5.029203D-01
-              MO Center= -7.3D-01,  2.0D-04, -9.6D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    23      3.633506  2 C  py                36     -2.231128  3 O  s          
-    51      2.231413  4 O  s                  8     -0.987547  1 C  py         
-    38      0.716245  3 O  py                53      0.716499  4 O  py         
-    37     -0.618891  3 O  px                52      0.618891  4 O  px         
-     4     -0.496722  1 C  py                66      0.428673  5 F  s          
- 
- Vector   36  Occ=0.000000D+00  E= 5.340523D-01
-              MO Center=  1.2D+00,  5.5D-05, -2.5D-02, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      2.191788  1 C  px                21      1.487305  2 C  s          
-    22      1.134883  2 C  px                 2     -0.704471  1 C  s          
-     3     -0.626491  1 C  px                66     -0.543583  5 F  s          
-    81     -0.543635  6 F  s                  6      0.495840  1 C  s          
-    96     -0.424678  7 F  s                 18     -0.325729  2 C  px         
- 
- Vector   37  Occ=0.000000D+00  E= 5.677552D-01
-              MO Center= -2.0D-02,  1.6D-04, -9.4D-02, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.354867  1 C  pz                 5     -0.722780  1 C  pz         
-    96     -0.619953  7 F  s                 20     -0.591905  2 C  pz         
-    24      0.371217  2 C  pz                66      0.236636  5 F  s          
-    81      0.237367  6 F  s                 95     -0.204170  7 F  pz         
-    99      0.156555  7 F  pz                 6      0.147009  1 C  s          
- 
- Vector   38  Occ=0.000000D+00  E= 6.248297D-01
-              MO Center=  3.8D-01, -2.1D-03,  1.7D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.650873  1 C  py                23     -2.268088  2 C  py         
-    36      1.369239  3 O  s                 51     -1.369222  4 O  s          
-    66     -0.951849  5 F  s                 81      0.951523  6 F  s          
-     4     -0.708457  1 C  py                38     -0.408908  3 O  py         
-    53     -0.408941  4 O  py                37      0.307381  3 O  px         
- 
- Vector   39  Occ=0.000000D+00  E= 6.382735D-01
+    22      1.998521  2 C  px                 6     -1.469533  1 C  s          
+     7      1.219511  1 C  px                36      0.752222  3 O  s          
+    51      0.751303  4 O  s                 38     -0.535521  3 O  py         
+    53      0.535246  4 O  py                18      0.511416  2 C  px         
+     3      0.314087  1 C  px                37     -0.258140  3 O  px         
+
+ Vector   35  Occ=0.000000D+00  E= 5.033856D-01
+              MO Center= -7.4D-01,  2.0D-04, -9.6D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      3.632567  2 C  py                36     -2.230881  3 O  s          
+    51      2.231162  4 O  s                  8     -0.986005  1 C  py         
+    38      0.716351  3 O  py                53      0.716604  4 O  py         
+    37     -0.618883  3 O  px                52      0.618881  4 O  px         
+     4     -0.496636  1 C  py                66      0.427768  5 F  s          
+
+ Vector   36  Occ=0.000000D+00  E= 5.341161D-01
+              MO Center=  1.2D+00,  5.2D-05, -2.4D-02, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      2.190782  1 C  px                21      1.484099  2 C  s          
+    22      1.131130  2 C  px                 2     -0.705452  1 C  s          
+     3     -0.626795  1 C  px                66     -0.543982  5 F  s          
+    81     -0.544038  6 F  s                  6      0.500906  1 C  s          
+    96     -0.426219  7 F  s                 18     -0.324156  2 C  px         
+
+ Vector   37  Occ=0.000000D+00  E= 5.679957D-01
+              MO Center= -1.8D-02,  1.6D-04, -9.5D-02, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.357691  1 C  pz                 5     -0.723384  1 C  pz         
+    96     -0.620553  7 F  s                 20     -0.590808  2 C  pz         
+    24      0.368601  2 C  pz                66      0.237741  5 F  s          
+    81      0.238473  6 F  s                 95     -0.204266  7 F  pz         
+    99      0.156737  7 F  pz                 6      0.147236  1 C  s          
+
+ Vector   38  Occ=0.000000D+00  E= 6.249703D-01
+              MO Center=  3.8D-01, -2.0D-03,  1.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.651568  1 C  py                23     -2.270122  2 C  py         
+    36      1.370528  3 O  s                 51     -1.370529  4 O  s          
+    66     -0.951920  5 F  s                 81      0.951572  6 F  s          
+     4     -0.708406  1 C  py                38     -0.409101  3 O  py         
+    53     -0.409136  4 O  py                37      0.307430  3 O  px         
+
+ Vector   39  Occ=0.000000D+00  E= 6.390100D-01
               MO Center= -1.4D+00,  1.2D-03, -1.2D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.286609  1 C  s                 22     -1.700014  2 C  px         
-    18      0.696323  2 C  px                 7     -0.664750  1 C  px         
-     2     -0.637507  1 C  s                 17     -0.637241  2 C  s          
-    21     -0.517928  2 C  s                 96     -0.442331  7 F  s          
-    24     -0.387317  2 C  pz                 9      0.366274  1 C  pz         
- 
- Vector   40  Occ=0.000000D+00  E= 6.688632D-01
-              MO Center= -7.4D-01,  1.6D-04,  4.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.739032  1 C  pz                24     -1.595457  2 C  pz         
-    96     -0.856894  7 F  s                 20      0.738026  2 C  pz         
-     5     -0.435709  1 C  pz                66      0.344524  5 F  s          
-    81      0.345831  6 F  s                 21     -0.300641  2 C  s          
-    22      0.265544  2 C  px                17      0.242388  2 C  s          
- 
- Vector   41  Occ=0.000000D+00  E= 7.439010D-01
-              MO Center= -3.5D-01, -4.1D-04,  4.7D-03, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.109262  2 C  px                 7     -0.807028  1 C  px         
-    17     -0.566421  2 C  s                  3      0.520232  1 C  px         
-    96      0.501200  7 F  s                 66      0.462620  5 F  s          
-    81      0.463502  6 F  s                 18     -0.459924  2 C  px         
-     6     -0.379321  1 C  s                  2     -0.365627  1 C  s          
- 
- Vector   42  Occ=0.000000D+00  E= 7.516843D-01
+     6      2.285327  1 C  s                 22     -1.700639  2 C  px         
+    18      0.695480  2 C  px                 7     -0.669769  1 C  px         
+     2     -0.636608  1 C  s                 17     -0.636748  2 C  s          
+    21     -0.520275  2 C  s                 96     -0.443530  7 F  s          
+    24     -0.393300  2 C  pz                 9      0.372024  1 C  pz         
+
+ Vector   40  Occ=0.000000D+00  E= 6.692874D-01
+              MO Center= -7.5D-01,  1.6D-04,  4.6D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.735520  1 C  pz                24     -1.594789  2 C  pz         
+    96     -0.854143  7 F  s                 20      0.738332  2 C  pz         
+     5     -0.434261  1 C  pz                66      0.343876  5 F  s          
+    81      0.345177  6 F  s                 21     -0.298133  2 C  s          
+    22      0.271998  2 C  px                17      0.244598  2 C  s          
+
+ Vector   41  Occ=0.000000D+00  E= 7.443476D-01
+              MO Center= -3.5D-01, -4.1D-04,  4.6D-03, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.112228  2 C  px                 7     -0.805374  1 C  px         
+    17     -0.564758  2 C  s                  3      0.520030  1 C  px         
+    96      0.501455  7 F  s                 18     -0.460819  2 C  px         
+    66      0.462134  5 F  s                 81      0.463016  6 F  s          
+     6     -0.379362  1 C  s                  2     -0.366146  1 C  s          
+
+ Vector   42  Occ=0.000000D+00  E= 7.522395D-01
               MO Center= -1.1D+00,  1.2D-04, -4.8D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.806982  2 C  py                19     -1.054755  2 C  py         
-     8     -0.914502  1 C  py                36     -0.723693  3 O  s          
-    51      0.724473  4 O  s                 66      0.377706  5 F  s          
-    81     -0.376729  6 F  s                 26     -0.275098  2 C  dxy        
-    34     -0.235778  3 O  py                49     -0.235609  4 O  py         
- 
- Vector   43  Occ=0.000000D+00  E= 9.008364D-01
-              MO Center= -8.5D-01,  1.5D-03, -9.9D-02, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      4.865856  2 C  s                  6     -4.095587  1 C  s          
-    22      1.928508  2 C  px                 7      1.859269  1 C  px         
-     2      0.998575  1 C  s                 36     -0.879347  3 O  s          
-    51     -0.879896  4 O  s                 17     -0.814361  2 C  s          
-    38      0.755992  3 O  py                53     -0.755068  4 O  py         
- 
- Vector   44  Occ=0.000000D+00  E= 9.198341D-01
-              MO Center= -1.3D+00, -1.8D-03, -2.7D-02, r^2= 3.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.420300  2 C  s                  6     -1.991507  1 C  s          
-    17     -1.067031  2 C  s                 22      1.000844  2 C  px         
-    36     -0.936414  3 O  s                 51     -0.936914  4 O  s          
-     7      0.907021  1 C  px                38     -0.549622  3 O  py         
-    53      0.550715  4 O  py                96      0.470992  7 F  s          
- 
- Vector   45  Occ=0.000000D+00  E= 9.534924D-01
-              MO Center= -1.3D+00,  9.7D-04,  4.2D-02, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.681728  3 O  s                 51     -0.679127  4 O  s          
-    38      0.582373  3 O  py                53      0.582529  4 O  py         
-    23     -0.489257  2 C  py                34     -0.384114  3 O  py         
-    49     -0.384090  4 O  py                26     -0.350507  2 C  dxy        
-     8      0.338933  1 C  py                33      0.332171  3 O  px         
- 
- Vector   46  Occ=0.000000D+00  E= 1.020864D+00
-              MO Center= -1.3D+00,  2.2D-04, -2.5D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.724273  3 O  pz                54     -0.724173  4 O  pz         
-    35     -0.632314  3 O  pz                50      0.632140  4 O  pz         
-    66     -0.598074  5 F  s                 81      0.598711  6 F  s          
-    23      0.381956  2 C  py                62      0.323466  5 F  s          
-    77     -0.323665  6 F  s                 36     -0.233827  3 O  s          
- 
- Vector   47  Occ=0.000000D+00  E= 1.082615D+00
-              MO Center= -2.8D-01,  3.5D-03,  4.4D-01, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.255093  1 C  s                 96      1.207553  7 F  s          
-    21     -1.001469  2 C  s                  7     -0.780344  1 C  px         
-    92     -0.715709  7 F  s                 37     -0.624129  3 O  px         
-    52     -0.620326  4 O  px                 2     -0.476255  1 C  s          
-    17      0.457660  2 C  s                 99      0.422737  7 F  pz         
- 
- Vector   48  Occ=0.000000D+00  E= 1.100902D+00
-              MO Center= -1.3D+00, -3.8D-03,  1.1D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.662608  4 O  px                37      0.659128  3 O  px         
-    23     -0.539897  2 C  py                38      0.496861  3 O  py         
-    53      0.497044  4 O  py                33     -0.469806  3 O  px         
-    48      0.471913  4 O  px                34     -0.339597  3 O  py         
-    49     -0.340117  4 O  py                26     -0.249504  2 C  dxy        
- 
- Vector   49  Occ=0.000000D+00  E= 1.116823D+00
-              MO Center= -6.2D-01, -6.1D-04,  1.8D-02, r^2= 4.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.770337  3 O  pz                54      0.770619  4 O  pz         
-    96      0.766557  7 F  s                 24     -0.641149  2 C  pz         
-    66     -0.581512  5 F  s                 81     -0.582316  6 F  s          
-    35     -0.540948  3 O  pz                50     -0.541157  4 O  pz         
-    92     -0.406201  7 F  s                 12      0.292615  1 C  dxz        
- 
- Vector   50  Occ=0.000000D+00  E= 1.156792D+00
+    23      1.806910  2 C  py                19     -1.054786  2 C  py         
+     8     -0.913460  1 C  py                36     -0.723860  3 O  s          
+    51      0.724643  4 O  s                 66      0.377170  5 F  s          
+    81     -0.376194  6 F  s                 26     -0.275220  2 C  dxy        
+    34     -0.235863  3 O  py                49     -0.235695  4 O  py         
+
+ Vector   43  Occ=0.000000D+00  E= 9.011921D-01
+              MO Center= -8.4D-01,  1.5D-03, -9.9D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      4.875523  2 C  s                  6     -4.103659  1 C  s          
+    22      1.933987  2 C  px                 7      1.862907  1 C  px         
+     2      0.999736  1 C  s                 36     -0.882653  3 O  s          
+    51     -0.883195  4 O  s                 17     -0.819129  2 C  s          
+    38      0.753393  3 O  py                53     -0.752471  4 O  py         
+
+ Vector   44  Occ=0.000000D+00  E= 9.202114D-01
+              MO Center= -1.3D+00, -1.9D-03, -2.6D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      2.399897  2 C  s                  6     -1.973342  1 C  s          
+    17     -1.063549  2 C  s                 22      0.992152  2 C  px         
+    36     -0.933183  3 O  s                 51     -0.933687  4 O  s          
+     7      0.898822  1 C  px                38     -0.552567  3 O  py         
+    53      0.553660  4 O  py                96      0.469804  7 F  s          
+
+ Vector   45  Occ=0.000000D+00  E= 9.538819D-01
+              MO Center= -1.3D+00,  9.9D-04,  4.2D-02, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.681183  3 O  s                 51     -0.678586  4 O  s          
+    38      0.582574  3 O  py                53      0.582719  4 O  py         
+    23     -0.488254  2 C  py                34     -0.384198  3 O  py         
+    49     -0.384169  4 O  py                26     -0.350626  2 C  dxy        
+     8      0.337652  1 C  py                33      0.332076  3 O  px         
+
+ Vector   46  Occ=0.000000D+00  E= 1.021405D+00
+              MO Center= -1.3D+00,  2.1D-04, -2.5D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.724154  3 O  pz                54     -0.724060  4 O  pz         
+    35     -0.632240  3 O  pz                50      0.632069  4 O  pz         
+    66     -0.599906  5 F  s                 81      0.600548  6 F  s          
+    23      0.380935  2 C  py                62      0.324384  5 F  s          
+    77     -0.324585  6 F  s                 36     -0.233228  3 O  s          
+
+ Vector   47  Occ=0.000000D+00  E= 1.082857D+00
+              MO Center= -2.8D-01,  3.4D-03,  4.4D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.255828  1 C  s                 96      1.210873  7 F  s          
+    21     -1.002898  2 C  s                  7     -0.780666  1 C  px         
+    92     -0.717219  7 F  s                 37     -0.622510  3 O  px         
+    52     -0.618806  4 O  px                 2     -0.475368  1 C  s          
+    17      0.458525  2 C  s                 99      0.424181  7 F  pz         
+
+ Vector   48  Occ=0.000000D+00  E= 1.101494D+00
+              MO Center= -1.3D+00, -3.7D-03,  1.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52     -0.662737  4 O  px                37      0.659358  3 O  px         
+    23     -0.543600  2 C  py                38      0.496171  3 O  py         
+    53      0.496346  4 O  py                33     -0.469632  3 O  px         
+    48      0.471679  4 O  px                34     -0.339463  3 O  py         
+    49     -0.339965  4 O  py                26     -0.249283  2 C  dxy        
+
+ Vector   49  Occ=0.000000D+00  E= 1.117141D+00
+              MO Center= -6.2D-01, -6.1D-04,  1.9D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      0.768723  3 O  pz                54      0.769001  4 O  pz         
+    96      0.771622  7 F  s                 24     -0.638308  2 C  pz         
+    66     -0.583857  5 F  s                 81     -0.584668  6 F  s          
+    35     -0.540253  3 O  pz                50     -0.540458  4 O  pz         
+    92     -0.408400  7 F  s                 12      0.293439  1 C  dxz        
+
+ Vector   50  Occ=0.000000D+00  E= 1.156816D+00
               MO Center=  9.1D-01, -2.0D-03, -5.8D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.383312  5 F  s                 81     -1.386356  6 F  s          
-    62     -0.726867  5 F  s                 77      0.728457  6 F  s          
-    75     -0.388591  5 F  dzz               90      0.389251  6 F  dzz        
-    69     -0.380701  5 F  pz                84      0.381244  6 F  pz         
-    83      0.366422  6 F  py                14     -0.363864  1 C  dyz        
- 
- Vector   51  Occ=0.000000D+00  E= 1.188428D+00
-              MO Center=  1.8D-01,  8.9D-04,  4.5D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      1.577348  7 F  s                 24      0.728625  2 C  pz         
-    66     -0.728054  5 F  s                 81     -0.725929  6 F  s          
-    92     -0.722441  7 F  s                  9     -0.582361  1 C  pz         
-    22     -0.523605  2 C  px                39     -0.516201  3 O  pz         
-    54     -0.515760  4 O  pz                99      0.437557  7 F  pz         
- 
- Vector   52  Occ=0.000000D+00  E= 1.213452D+00
-              MO Center= -5.0D-02,  8.5D-04, -2.0D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22     -1.031970  2 C  px                 6      1.023227  1 C  s          
-    21     -0.776022  2 C  s                 24     -0.686285  2 C  pz         
-    96     -0.526342  7 F  s                  9      0.501278  1 C  pz         
-    37      0.498926  3 O  px                52      0.499048  4 O  px         
-    39      0.461911  3 O  pz                54      0.461588  4 O  pz         
- 
- Vector   53  Occ=0.000000D+00  E= 1.243578D+00
-              MO Center=  7.2D-01,  5.7D-05, -1.7D-03, r^2= 4.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.266847  2 C  s                  6     -1.033207  1 C  s          
-     2      0.742066  1 C  s                 36     -0.688575  3 O  s          
-    51     -0.689880  4 O  s                 66      0.691207  5 F  s          
-    81      0.690933  6 F  s                 96      0.679336  7 F  s          
-    99      0.531151  7 F  pz                68      0.435322  5 F  py         
- 
- Vector   54  Occ=0.000000D+00  E= 1.369302D+00
+    66      1.382694  5 F  s                 81     -1.385740  6 F  s          
+    62     -0.726490  5 F  s                 77      0.728080  6 F  s          
+    75     -0.388336  5 F  dzz               90      0.388997  6 F  dzz        
+    69     -0.380453  5 F  pz                84      0.380997  6 F  pz         
+    83      0.366195  6 F  py                14     -0.363608  1 C  dyz        
+
+ Vector   51  Occ=0.000000D+00  E= 1.188559D+00
+              MO Center=  1.7D-01,  9.0D-04,  4.5D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      1.572002  7 F  s                 24      0.729426  2 C  pz         
+    66     -0.726208  5 F  s                 81     -0.724068  6 F  s          
+    92     -0.719607  7 F  s                  9     -0.581687  1 C  pz         
+    22     -0.525196  2 C  px                39     -0.517413  3 O  pz         
+    54     -0.516967  4 O  pz                99      0.436934  7 F  pz         
+
+ Vector   52  Occ=0.000000D+00  E= 1.213643D+00
+              MO Center= -4.9D-02,  8.6D-04, -2.0D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.025160  1 C  s                 22     -1.029657  2 C  px         
+    21     -0.780048  2 C  s                 24     -0.686982  2 C  pz         
+    96     -0.532067  7 F  s                  9      0.502429  1 C  pz         
+    37      0.498170  3 O  px                52      0.498291  4 O  px         
+    39      0.462216  3 O  pz                54      0.461891  4 O  pz         
+
+ Vector   53  Occ=0.000000D+00  E= 1.243612D+00
+              MO Center=  7.1D-01,  5.0D-05, -1.1D-03, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.265877  2 C  s                  6     -1.033703  1 C  s          
+     2      0.742391  1 C  s                 66      0.691004  5 F  s          
+    81      0.690736  6 F  s                 36     -0.687024  3 O  s          
+    51     -0.688329  4 O  s                 96      0.676329  7 F  s          
+    99      0.531483  7 F  pz                68      0.434068  5 F  py         
+
+ Vector   54  Occ=0.000000D+00  E= 1.369515D+00
               MO Center=  3.6D-01,  5.6D-04, -3.4D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.068506  1 C  py                23     -0.932848  2 C  py         
-    66     -0.786265  5 F  s                 81      0.785572  6 F  s          
-    67     -0.530502  5 F  px                82      0.530185  6 F  px         
-    63      0.492520  5 F  px                78     -0.492227  6 F  px         
-    98     -0.359820  7 F  py                37     -0.349006  3 O  px         
- 
- Vector   55  Occ=0.000000D+00  E= 1.411617D+00
-              MO Center=  9.1D-01, -3.8D-04,  1.2D-01, r^2= 3.1D+00
+     8      1.068376  1 C  py                23     -0.932765  2 C  py         
+    66     -0.785490  5 F  s                 81      0.784796  6 F  s          
+    67     -0.530637  5 F  px                82      0.530324  6 F  px         
+    63      0.492534  5 F  px                78     -0.492244  6 F  px         
+    98     -0.359536  7 F  py                37     -0.349221  3 O  px         
+
+ Vector   55  Occ=0.000000D+00  E= 1.411605D+00
+              MO Center=  9.1D-01, -3.7D-04,  1.2D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -0.811837  3 O  s                 51      0.810766  4 O  s          
-    23      0.774308  2 C  py                98      0.752877  7 F  py         
-    94     -0.571066  7 F  py                69     -0.514616  5 F  pz         
-    84      0.514165  6 F  pz                65      0.418831  5 F  pz         
-    80     -0.418468  6 F  pz                 8     -0.354821  1 C  py         
- 
- Vector   56  Occ=0.000000D+00  E= 1.418230D+00
+    36     -0.810557  3 O  s                 51      0.809479  4 O  s          
+    23      0.773253  2 C  py                98      0.753700  7 F  py         
+    94     -0.571564  7 F  py                69     -0.514349  5 F  pz         
+    84      0.513901  6 F  pz                65      0.418653  5 F  pz         
+    80     -0.418292  6 F  pz                 8     -0.355377  1 C  py         
+
+ Vector   56  Occ=0.000000D+00  E= 1.418247D+00
               MO Center=  7.3D-01, -1.1D-03,  6.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    97      0.771850  7 F  px                22      0.663229  2 C  px         
-    36      0.583081  3 O  s                 51      0.581985  4 O  s          
-    93     -0.562404  7 F  px                12     -0.511507  1 C  dxz        
-     6     -0.426856  1 C  s                102      0.362085  7 F  dxz        
-    27      0.336178  2 C  dxz               38     -0.285604  3 O  py         
- 
- Vector   57  Occ=0.000000D+00  E= 1.453368D+00
-              MO Center=  6.8D-01, -6.1D-04,  1.1D-01, r^2= 2.3D+00
+    97      0.772252  7 F  px                22      0.659310  2 C  px         
+    36      0.578215  3 O  s                 51      0.577154  4 O  s          
+    93     -0.562507  7 F  px                12     -0.511752  1 C  dxz        
+     6     -0.423663  1 C  s                102      0.362514  7 F  dxz        
+    27      0.335768  2 C  dxz               38     -0.283706  3 O  py         
+
+ Vector   57  Occ=0.000000D+00  E= 1.453452D+00
+              MO Center=  6.8D-01, -6.0D-04,  1.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.701431  1 C  dyz               11      0.665850  1 C  dxy        
-   104     -0.622683  7 F  dyz               66      0.469860  5 F  s          
-    81     -0.469389  6 F  s                  8     -0.345734  1 C  py         
-    23      0.346653  2 C  py                98     -0.287068  7 F  py         
-    71     -0.282928  5 F  dxy               86     -0.283203  6 F  dxy        
- 
- Vector   58  Occ=0.000000D+00  E= 1.458687D+00
+    14      0.703224  1 C  dyz               11      0.663910  1 C  dxy        
+   104     -0.624702  7 F  dyz               66      0.468340  5 F  s          
+    81     -0.467872  6 F  s                 23      0.343318  2 C  py         
+     8     -0.339284  1 C  py                98     -0.291883  7 F  py         
+    71     -0.282760  5 F  dxy               86     -0.283035  6 F  dxy        
+
+ Vector   58  Occ=0.000000D+00  E= 1.458738D+00
               MO Center=  8.4D-01,  1.7D-03, -3.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.020810  3 O  s                 51      1.020376  4 O  s          
-    21     -0.830802  2 C  s                 69     -0.607465  5 F  pz         
-    84     -0.606507  6 F  pz                22      0.597149  2 C  px         
-     9      0.573483  1 C  pz                38     -0.388386  3 O  py         
-    53      0.388852  4 O  py                65      0.376314  5 F  pz         
- 
- Vector   59  Occ=0.000000D+00  E= 1.462482D+00
-              MO Center=  8.5D-01, -2.6D-03, -9.8D-02, r^2= 3.3D+00
+    36      1.008636  3 O  s                 51      1.008206  4 O  s          
+    21     -0.820863  2 C  s                 69     -0.608611  5 F  pz         
+    84     -0.607655  6 F  pz                22      0.589720  2 C  px         
+     9      0.573074  1 C  pz                38     -0.383658  3 O  py         
+    53      0.384125  4 O  py                65      0.377097  5 F  pz         
+
+ Vector   59  Occ=0.000000D+00  E= 1.462523D+00
+              MO Center=  8.5D-01, -2.6D-03, -1.1D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.927817  1 C  py                98     -0.694613  7 F  py         
-    23     -0.661496  2 C  py                68     -0.528435  5 F  py         
-    83     -0.530070  6 F  py                94      0.433834  7 F  py         
-    51     -0.395160  4 O  s                 36      0.390733  3 O  s          
-    82     -0.341815  6 F  px                64      0.338097  5 F  py         
- 
- Vector   60  Occ=0.000000D+00  E= 1.475387D+00
+     8      0.930898  1 C  py                98     -0.692155  7 F  py         
+    23     -0.664342  2 C  py                68     -0.529644  5 F  py         
+    83     -0.531286  6 F  py                94      0.432123  7 F  py         
+    51     -0.395202  4 O  s                 36      0.390792  3 O  s          
+    82     -0.343680  6 F  px                67      0.341449  5 F  px         
+
+ Vector   60  Occ=0.000000D+00  E= 1.475475D+00
               MO Center=  7.3D-01,  2.9D-03, -3.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.617007  2 C  s                 36     -0.964025  3 O  s          
-    51     -0.964742  4 O  s                  7      0.879566  1 C  px         
-     6     -0.672142  1 C  s                 67     -0.606634  5 F  px         
-    82     -0.605097  6 F  px                96      0.534175  7 F  s          
-    97     -0.421404  7 F  px                63      0.366853  5 F  px         
- 
- Vector   61  Occ=0.000000D+00  E= 1.501689D+00
-              MO Center= -1.0D+00, -4.3D-04, -4.1D-02, r^2= 2.2D+00
+    21      1.616373  2 C  s                 36     -0.960777  3 O  s          
+    51     -0.961495  4 O  s                  7      0.882635  1 C  px         
+     6     -0.675061  1 C  s                 67     -0.607370  5 F  px         
+    82     -0.605826  6 F  px                96      0.533295  7 F  s          
+    97     -0.423373  7 F  px                63      0.367026  5 F  px         
+
+ Vector   61  Occ=0.000000D+00  E= 1.502167D+00
+              MO Center= -1.0D+00, -4.4D-04, -4.1D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.967527  2 C  dyz               44     -0.519903  3 O  dyz        
-    59     -0.519371  4 O  dyz               66     -0.463038  5 F  s          
-    81      0.459604  6 F  s                 42      0.403295  3 O  dxz        
-    57     -0.402616  4 O  dxz               68      0.254762  5 F  py         
-    83      0.255447  6 F  py                62      0.212263  5 F  s          
- 
- Vector   62  Occ=0.000000D+00  E= 1.502362D+00
+    29      0.968415  2 C  dyz               44     -0.520325  3 O  dyz        
+    59     -0.519755  4 O  dyz               66     -0.464969  5 F  s          
+    81      0.461341  6 F  s                 42      0.403753  3 O  dxz        
+    57     -0.403069  4 O  dxz               68      0.253056  5 F  py         
+    83      0.253745  6 F  py                62      0.212734  5 F  s          
+
+ Vector   62  Occ=0.000000D+00  E= 1.502795D+00
               MO Center= -5.6D-01,  3.8D-04,  1.9D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      2.560676  3 O  s                 51      2.558407  4 O  s          
-    22      2.299000  2 C  px                 6     -1.432693  1 C  s          
-    21     -1.161700  2 C  s                 38     -1.053810  3 O  py         
-    53      1.052689  4 O  py                 7      0.930460  1 C  px         
-    32     -0.820284  3 O  s                 47     -0.819249  4 O  s          
- 
- Vector   63  Occ=0.000000D+00  E= 1.653185D+00
-              MO Center=  9.1D-03, -1.9D-04,  2.8D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.957233  1 C  px                96     -0.954928  7 F  s          
-     6     -0.590767  1 C  s                 66      0.535784  5 F  s          
-    81      0.536774  6 F  s                 67     -0.507510  5 F  px         
-    82     -0.507460  6 F  px                92      0.418122  7 F  s          
-    27      0.404132  2 C  dxz               99      0.382396  7 F  pz         
- 
- Vector   64  Occ=0.000000D+00  E= 1.695757D+00
-              MO Center= -4.5D-01, -1.7D-03,  6.9D-02, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.906193  3 O  s                 51      0.865114  4 O  s          
-    27     -0.816189  2 C  dxz               21     -0.796014  2 C  s          
-    42     -0.475894  3 O  dxz               57     -0.476039  4 O  dxz        
-     9      0.469721  1 C  pz                 7      0.415700  1 C  px         
-    24     -0.406278  2 C  pz                 6     -0.398171  1 C  s          
- 
- Vector   65  Occ=0.000000D+00  E= 1.699692D+00
-              MO Center=  6.5D-01,  1.8D-03,  1.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    81     -1.504825  6 F  s                 66      1.493597  5 F  s          
-    51     -0.972053  4 O  s                101      0.945781  7 F  dxy        
-    36      0.934892  3 O  s                 77      0.683835  6 F  s          
-    62     -0.680216  5 F  s                 23     -0.666111  2 C  py         
-     8     -0.599717  1 C  py                72      0.485644  5 F  dxz        
- 
- Vector   66  Occ=0.000000D+00  E= 1.758430D+00
-              MO Center= -5.4D-01, -5.7D-05, -2.4D-02, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    23      3.166659  2 C  py                36     -3.120675  3 O  s          
-    51      3.122284  4 O  s                  8     -1.203154  1 C  py         
-    66      1.054163  5 F  s                 81     -1.055166  6 F  s          
-    32      0.755856  3 O  s                 47     -0.756374  4 O  s          
-    38      0.637564  3 O  py                53      0.638381  4 O  py         
- 
- Vector   67  Occ=0.000000D+00  E= 1.779807D+00
-              MO Center=  8.0D-02, -3.0D-04, -1.3D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.968523  2 C  s                 36     -1.772025  3 O  s          
-    51     -1.770858  4 O  s                 96     -1.182595  7 F  s          
-    22     -0.670394  2 C  px                38      0.608750  3 O  py         
-    53     -0.608799  4 O  py                32      0.580754  3 O  s          
-    47      0.580739  4 O  s                 92      0.551425  7 F  s          
- 
- Vector   68  Occ=0.000000D+00  E= 1.822423D+00
+    36      2.566529  3 O  s                 51      2.564245  4 O  s          
+    22      2.301425  2 C  px                 6     -1.430140  1 C  s          
+    21     -1.168889  2 C  s                 38     -1.056285  3 O  py         
+    53      1.055153  4 O  py                 7      0.927863  1 C  px         
+    32     -0.822254  3 O  s                 47     -0.821213  4 O  s          
+
+ Vector   63  Occ=0.000000D+00  E= 1.653463D+00
+              MO Center=  9.8D-03, -1.9D-04,  2.8D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.958326  1 C  px                96     -0.955923  7 F  s          
+     6     -0.592185  1 C  s                 66      0.536412  5 F  s          
+    81      0.537395  6 F  s                 67     -0.507768  5 F  px         
+    82     -0.507718  6 F  px                92      0.418425  7 F  s          
+    27      0.403120  2 C  dxz               99      0.382163  7 F  pz         
+
+ Vector   64  Occ=0.000000D+00  E= 1.696145D+00
+              MO Center= -4.5D-01, -1.8D-03,  6.9D-02, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      0.906640  3 O  s                 51      0.862552  4 O  s          
+    27     -0.817150  2 C  dxz               21     -0.794103  2 C  s          
+    42     -0.475749  3 O  dxz               57     -0.475914  4 O  dxz        
+     9      0.468951  1 C  pz                 7      0.414827  1 C  px         
+    24     -0.406092  2 C  pz                 6     -0.398215  1 C  s          
+
+ Vector   65  Occ=0.000000D+00  E= 1.699795D+00
+              MO Center=  6.5D-01,  2.0D-03,  1.9D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    81     -1.504550  6 F  s                 66      1.492636  5 F  s          
+    51     -0.972539  4 O  s                101      0.946540  7 F  dxy        
+    36      0.932569  3 O  s                 77      0.683624  6 F  s          
+    62     -0.679803  5 F  s                 23     -0.665244  2 C  py         
+     8     -0.599731  1 C  py                72      0.486201  5 F  dxz        
+
+ Vector   66  Occ=0.000000D+00  E= 1.758855D+00
+              MO Center= -5.4D-01, -6.2D-05, -2.4D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      3.166194  2 C  py                36     -3.119987  3 O  s          
+    51      3.121628  4 O  s                  8     -1.204414  1 C  py         
+    66      1.055767  5 F  s                 81     -1.056782  6 F  s          
+    32      0.755572  3 O  s                 47     -0.756102  4 O  s          
+    38      0.637504  3 O  py                53      0.638332  4 O  py         
+
+ Vector   67  Occ=0.000000D+00  E= 1.780053D+00
+              MO Center=  7.9D-02, -2.9D-04, -1.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.969486  2 C  s                 36     -1.774740  3 O  s          
+    51     -1.773481  4 O  s                 96     -1.180906  7 F  s          
+    22     -0.672149  2 C  px                38      0.609807  3 O  py         
+    53     -0.609836  4 O  py                32      0.581728  3 O  s          
+    47      0.581689  4 O  s                 92      0.550846  7 F  s          
+
+ Vector   68  Occ=0.000000D+00  E= 1.822888D+00
               MO Center= -7.4D-01,  4.2D-04, -1.7D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      2.079777  3 O  s                 51     -2.077918  4 O  s          
-    23     -1.879174  2 C  py                32     -0.697054  3 O  s          
-    47      0.696426  4 O  s                 38     -0.596392  3 O  py         
-    53     -0.595863  4 O  py                 8      0.553267  1 C  py         
-    40     -0.462853  3 O  dxx               55      0.462542  4 O  dxx        
- 
- Vector   69  Occ=0.000000D+00  E= 1.882878D+00
-              MO Center= -1.3D+00, -2.5D-04, -6.1D-02, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42      0.955169  3 O  dxz               57     -0.955617  4 O  dxz        
-    44      0.646926  3 O  dyz               59      0.646672  4 O  dyz        
-    72      0.328343  5 F  dxz               87     -0.328319  6 F  dxz        
-    66     -0.258006  5 F  s                 81      0.258034  6 F  s          
-    36     -0.197309  3 O  s                 51      0.197536  4 O  s          
- 
- Vector   70  Occ=0.000000D+00  E= 1.908722D+00
-              MO Center=  6.4D-01,  6.3D-04, -2.1D-01, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    71      0.671389  5 F  dxy               86      0.671961  6 F  dxy        
-   101     -0.674348  7 F  dxy               72      0.639933  5 F  dxz        
-    87     -0.639062  6 F  dxz               36      0.453385  3 O  s          
-    51     -0.452088  4 O  s                 23     -0.437869  2 C  py         
-    66     -0.307092  5 F  s                 81      0.306347  6 F  s          
- 
- Vector   71  Occ=0.000000D+00  E= 1.919418D+00
-              MO Center= -1.1D-01,  1.3D-03,  3.7D-01, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    42     -0.659649  3 O  dxz               57     -0.658170  4 O  dxz        
-     7      0.650185  1 C  px                66     -0.591562  5 F  s          
-    81     -0.589474  6 F  s                103     -0.499283  7 F  dyy        
-   102     -0.490594  7 F  dxz              100      0.404760  7 F  dxx        
-    17      0.315771  2 C  s                 22     -0.312175  2 C  px         
- 
- Vector   72  Occ=0.000000D+00  E= 1.920650D+00
-              MO Center= -4.7D-01, -1.2D-03, -2.2D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    41      0.597303  3 O  dxy               56      0.596666  4 O  dxy        
-    74     -0.438451  5 F  dyz               89     -0.437781  6 F  dyz        
-    60      0.365086  4 O  dzz               45     -0.362843  3 O  dzz        
-    71     -0.319392  5 F  dxy               86     -0.314023  6 F  dxy        
-    85     -0.292977  6 F  dxx               26     -0.290557  2 C  dxy        
- 
- Vector   73  Occ=0.000000D+00  E= 1.923556D+00
-              MO Center=  8.6D-01, -7.4D-04, -1.4D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    72      0.564129  5 F  dxz               87      0.564422  6 F  dxz        
-     6      0.530724  1 C  s                102      0.508359  7 F  dxz        
-    74     -0.473635  5 F  dyz               89      0.474938  6 F  dyz        
-    70      0.432470  5 F  dxx               85      0.432939  6 F  dxx        
-    22     -0.423620  2 C  px               103      0.398961  7 F  dyy        
- 
- Vector   74  Occ=0.000000D+00  E= 1.965340D+00
-              MO Center= -3.5D-01,  1.2D-04,  2.3D-01, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      1.933525  7 F  s                  9     -1.124451  1 C  pz         
-     6     -0.954901  1 C  s                 27      0.691773  2 C  dxz        
-    42     -0.596611  3 O  dxz               57     -0.596277  4 O  dxz        
-     7     -0.574495  1 C  px                24      0.537709  2 C  pz         
-    92     -0.530004  7 F  s                100     -0.521722  7 F  dxx        
- 
- Vector   75  Occ=0.000000D+00  E= 1.992864D+00
-              MO Center= -3.5D-01,  1.0D-03,  6.9D-02, r^2= 3.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.724192  2 C  s                  6     -0.619271  1 C  s          
-    36     -0.607917  3 O  s                  7      0.602898  1 C  px         
-    51     -0.603770  4 O  s                 40      0.460550  3 O  dxx        
-    55      0.459914  4 O  dxx               17     -0.401406  2 C  s          
-   100     -0.382920  7 F  dxx               70     -0.324021  5 F  dxx        
- 
- Vector   76  Occ=0.000000D+00  E= 2.043263D+00
-              MO Center=  5.9D-01, -1.1D-03,  7.5D-02, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    81      1.363271  6 F  s                 66      1.353410  5 F  s          
-    96     -1.329534  7 F  s                  9      1.196037  1 C  pz         
-    92      0.620739  7 F  s                102      0.575371  7 F  dxz        
-     7     -0.570681  1 C  px                77     -0.541931  6 F  s          
-    62     -0.537473  5 F  s                 42     -0.463765  3 O  dxz        
- 
- Vector   77  Occ=0.000000D+00  E= 2.047123D+00
+    36      2.076749  3 O  s                 51     -2.074903  4 O  s          
+    23     -1.875449  2 C  py                32     -0.696274  3 O  s          
+    47      0.695649  4 O  s                 38     -0.595633  3 O  py         
+    53     -0.595109  4 O  py                 8      0.549904  1 C  py         
+    40     -0.463169  3 O  dxx               55      0.462862  4 O  dxx        
+
+ Vector   69  Occ=0.000000D+00  E= 1.883455D+00
+              MO Center= -1.3D+00, -2.5D-04, -6.2D-02, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      0.953787  3 O  dxz               57     -0.954248  4 O  dxz        
+    44      0.645946  3 O  dyz               59      0.645687  4 O  dyz        
+    72      0.331465  5 F  dxz               87     -0.331439  6 F  dxz        
+    66     -0.261108  5 F  s                 81      0.261136  6 F  s          
+     8      0.193855  1 C  py                36     -0.191950  3 O  s          
+
+ Vector   70  Occ=0.000000D+00  E= 1.908858D+00
+              MO Center=  6.5D-01,  6.3D-04, -2.2D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    71      0.674154  5 F  dxy               86      0.674733  6 F  dxy        
+   101     -0.671035  7 F  dxy               72      0.636429  5 F  dxz        
+    87     -0.635551  6 F  dxz               36      0.456655  3 O  s          
+    51     -0.455355  4 O  s                 23     -0.442013  2 C  py         
+    66     -0.303683  5 F  s                 81      0.302961  6 F  s          
+
+ Vector   71  Occ=0.000000D+00  E= 1.919654D+00
+              MO Center= -8.1D-02,  8.0D-04,  4.0D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42     -0.653070  3 O  dxz               57     -0.651742  4 O  dxz        
+     7      0.640429  1 C  px                66     -0.582468  5 F  s          
+    81     -0.580726  6 F  s                103     -0.511732  7 F  dyy        
+   102     -0.505497  7 F  dxz              100      0.411999  7 F  dxx        
+    17      0.309940  2 C  s                 22     -0.301383  2 C  px         
+
+ Vector   72  Occ=0.000000D+00  E= 1.921079D+00
+              MO Center= -4.8D-01, -5.3D-04, -2.1D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.600903  3 O  dxy               56      0.600417  4 O  dxy        
+    74     -0.435666  5 F  dyz               89     -0.434719  6 F  dyz        
+    60      0.366149  4 O  dzz               45     -0.364284  3 O  dzz        
+    71     -0.311673  5 F  dxy               86     -0.306921  6 F  dxy        
+    26     -0.290089  2 C  dxy               85     -0.290813  6 F  dxx        
+
+ Vector   73  Occ=0.000000D+00  E= 1.923634D+00
+              MO Center=  8.4D-01, -9.0D-04, -1.6D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    72      0.561898  5 F  dxz               87      0.562245  6 F  dxz        
+     6      0.538818  1 C  s                102      0.493922  7 F  dxz        
+    74     -0.471769  5 F  dyz               89      0.473203  6 F  dyz        
+    70      0.438870  5 F  dxx               85      0.439430  6 F  dxx        
+    22     -0.432503  2 C  px               103      0.384181  7 F  dyy        
+
+ Vector   74  Occ=0.000000D+00  E= 1.965649D+00
+              MO Center= -3.5D-01,  1.3D-04,  2.3D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      1.936778  7 F  s                  9     -1.127548  1 C  pz         
+     6     -0.956127  1 C  s                 27      0.692997  2 C  dxz        
+    42     -0.598239  3 O  dxz               57     -0.597901  4 O  dxz        
+     7     -0.570976  1 C  px                24      0.538523  2 C  pz         
+    92     -0.531231  7 F  s                100     -0.521387  7 F  dxx        
+
+ Vector   75  Occ=0.000000D+00  E= 1.993203D+00
+              MO Center= -3.6D-01,  1.0D-03,  6.8D-02, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.724081  2 C  s                  6     -0.615373  1 C  s          
+     7      0.605583  1 C  px                36     -0.607793  3 O  s          
+    51     -0.603656  4 O  s                 40      0.461116  3 O  dxx        
+    55      0.460479  4 O  dxx               17     -0.400410  2 C  s          
+   100     -0.380711  7 F  dxx               70     -0.323289  5 F  dxx        
+
+ Vector   76  Occ=0.000000D+00  E= 2.043353D+00
+              MO Center=  5.8D-01, -1.1D-03,  7.5D-02, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    81      1.362439  6 F  s                 66      1.352594  5 F  s          
+    96     -1.325270  7 F  s                  9      1.193180  1 C  pz         
+    92      0.619527  7 F  s                102      0.575606  7 F  dxz        
+     7     -0.570025  1 C  px                77     -0.541827  6 F  s          
+    62     -0.537375  5 F  s                 42     -0.464764  3 O  dxz        
+
+ Vector   77  Occ=0.000000D+00  E= 2.047253D+00
               MO Center=  5.1D-01,  1.2D-03,  8.4D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.025322  2 C  py                36     -2.004777  3 O  s          
-    51      2.008002  4 O  s                 66     -0.866048  5 F  s          
-    81      0.851941  6 F  s                101      0.714610  7 F  dxy        
-    71      0.623647  5 F  dxy               86      0.621540  6 F  dxy        
-   104     -0.618313  7 F  dyz               26     -0.538882  2 C  dxy        
- 
- Vector   78  Occ=0.000000D+00  E= 2.099602D+00
-              MO Center=  3.0D-01, -1.3D-03, -3.7D-01, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.902456  2 C  py                36     -2.486339  3 O  s          
-    51      2.485199  4 O  s                  8     -1.061430  1 C  py         
-    66      0.810502  5 F  s                 81     -0.808698  6 F  s          
-    74      0.635136  5 F  dyz               89      0.635034  6 F  dyz        
-    11      0.590962  1 C  dxy               32      0.527501  3 O  s          
- 
- Vector   79  Occ=0.000000D+00  E= 2.112078D+00
-              MO Center= -5.2D-01,  6.0D-04,  4.4D-02, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      2.193523  1 C  px                22      1.861500  2 C  px         
-    21      1.807061  2 C  s                  6     -1.705487  1 C  s          
-    41      0.757200  3 O  dxy               56     -0.756675  4 O  dxy        
-    81     -0.619533  6 F  s                 66     -0.614074  5 F  s          
-   102      0.545648  7 F  dxz               10     -0.441267  1 C  dxx        
- 
- Vector   80  Occ=0.000000D+00  E= 2.147605D+00
-              MO Center=  9.7D-01,  1.6D-03,  1.4D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   104      1.051540  7 F  dyz               23      0.913378  2 C  py         
-    36     -0.796144  3 O  s                 51      0.797055  4 O  s          
-    75      0.443597  5 F  dzz               90     -0.442595  6 F  dzz        
-    73     -0.408696  5 F  dyy               88      0.409303  6 F  dyy        
-    74     -0.378738  5 F  dyz               89     -0.374084  6 F  dyz        
- 
- Vector   81  Occ=0.000000D+00  E= 2.150010D+00
-              MO Center=  5.1D-01, -1.5D-03,  1.0D-01, r^2= 2.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.212462  1 C  pz                96     -0.828315  7 F  s          
-     6     -0.795098  1 C  s                 66      0.776914  5 F  s          
-    81      0.776150  6 F  s                 12      0.700047  1 C  dxz        
-    21      0.632923  2 C  s                 22      0.469685  2 C  px         
-    15      0.402389  1 C  dzz               13     -0.381035  1 C  dyy        
- 
- Vector   82  Occ=0.000000D+00  E= 2.169680D+00
-              MO Center=  3.4D-01, -6.4D-04, -5.7D-04, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    23     -2.304214  2 C  py                 8      2.225515  1 C  py         
-    36      1.664391  3 O  s                 51     -1.664227  4 O  s          
-    66     -1.552278  5 F  s                 81      1.553631  6 F  s          
-    14     -0.945245  1 C  dyz               11      0.761899  1 C  dxy        
-    98     -0.521584  7 F  py               101     -0.428429  7 F  dxy        
- 
- Vector   83  Occ=0.000000D+00  E= 2.292899D+00
-              MO Center= -6.6D-01, -2.4D-04,  9.6D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    96      1.001789  7 F  s                 44      0.985901  3 O  dyz        
-    59     -0.986008  4 O  dyz                9     -0.738698  1 C  pz         
-     6     -0.673632  1 C  s                 12      0.612578  1 C  dxz        
-   102      0.538549  7 F  dxz               24      0.525751  2 C  pz         
-    21      0.508895  2 C  s                 92     -0.444531  7 F  s          
- 
- Vector   84  Occ=0.000000D+00  E= 2.311481D+00
+    23      2.018310  2 C  py                36     -1.999018  3 O  s          
+    51      2.002231  4 O  s                 66     -0.868261  5 F  s          
+    81      0.854206  6 F  s                101      0.713697  7 F  dxy        
+    71      0.624207  5 F  dxy               86      0.622107  6 F  dxy        
+   104     -0.619891  7 F  dyz               26     -0.538064  2 C  dxy        
+
+ Vector   78  Occ=0.000000D+00  E= 2.099813D+00
+              MO Center=  2.9D-01, -1.3D-03, -3.7D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      2.905492  2 C  py                36     -2.490184  3 O  s          
+    51      2.489065  4 O  s                  8     -1.058118  1 C  py         
+    66      0.806095  5 F  s                 81     -0.804328  6 F  s          
+    74      0.634366  5 F  dyz               89      0.634255  6 F  dyz        
+    11      0.592750  1 C  dxy               32      0.528416  3 O  s          
+
+ Vector   79  Occ=0.000000D+00  E= 2.112497D+00
+              MO Center= -5.2D-01,  5.8D-04,  4.4D-02, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      2.194402  1 C  px                22      1.861104  2 C  px         
+    21      1.805488  2 C  s                  6     -1.701850  1 C  s          
+    41      0.756726  3 O  dxy               56     -0.756206  4 O  dxy        
+    81     -0.624115  6 F  s                 66     -0.618742  5 F  s          
+   102      0.546212  7 F  dxz               10     -0.441178  1 C  dxx        
+
+ Vector   80  Occ=0.000000D+00  E= 2.147619D+00
+              MO Center=  9.7D-01,  1.5D-03,  1.4D-01, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   104      1.051437  7 F  dyz               23      0.916504  2 C  py         
+    36     -0.799394  3 O  s                 51      0.800279  4 O  s          
+    75      0.443618  5 F  dzz               90     -0.442686  6 F  dzz        
+    73     -0.408248  5 F  dyy               88      0.408855  6 F  dyy        
+    74     -0.378523  5 F  dyz               89     -0.373952  6 F  dyz        
+
+ Vector   81  Occ=0.000000D+00  E= 2.150148D+00
+              MO Center=  5.0D-01, -1.4D-03,  1.0D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.212582  1 C  pz                96     -0.830026  7 F  s          
+     6     -0.800313  1 C  s                 66      0.775612  5 F  s          
+    81      0.774879  6 F  s                 12      0.699440  1 C  dxz        
+    21      0.638965  2 C  s                 22      0.475259  2 C  px         
+    15      0.402738  1 C  dzz               13     -0.380346  1 C  dyy        
+
+ Vector   82  Occ=0.000000D+00  E= 2.169861D+00
+              MO Center=  3.4D-01, -6.4D-04, -7.8D-04, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23     -2.307767  2 C  py                 8      2.226468  1 C  py         
+    36      1.667564  3 O  s                 51     -1.667398  4 O  s          
+    66     -1.552631  5 F  s                 81      1.553988  6 F  s          
+    14     -0.945099  1 C  dyz               11      0.760864  1 C  dxy        
+    98     -0.521424  7 F  py               101     -0.428183  7 F  dxy        
+
+ Vector   83  Occ=0.000000D+00  E= 2.293276D+00
+              MO Center= -6.5D-01, -2.4D-04,  9.6D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    96      1.006491  7 F  s                 44      0.985746  3 O  dyz        
+    59     -0.985854  4 O  dyz                9     -0.740389  1 C  pz         
+     6     -0.674141  1 C  s                 12      0.613261  1 C  dxz        
+   102      0.537711  7 F  dxz               24      0.526032  2 C  pz         
+    21      0.504239  2 C  s                 92     -0.446402  7 F  s          
+
+ Vector   84  Occ=0.000000D+00  E= 2.311769D+00
               MO Center= -1.6D-02,  1.3D-03,  8.0D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    96      2.044413  7 F  s                  7     -1.790739  1 C  px         
-    21     -1.629567  2 C  s                 66      1.417444  5 F  s          
-    81      1.406855  6 F  s                  6     -1.091356  1 C  s          
-    30      0.792024  2 C  dzz               92     -0.753930  7 F  s          
-    22     -0.729745  2 C  px                 2      0.686654  1 C  s          
- 
- Vector   85  Occ=0.000000D+00  E= 2.338682D+00
+    96      2.043883  7 F  s                  7     -1.786700  1 C  px         
+    21     -1.621593  2 C  s                 66      1.421691  5 F  s          
+    81      1.411065  6 F  s                  6     -1.103177  1 C  s          
+    30      0.791512  2 C  dzz               92     -0.753604  7 F  s          
+    22     -0.724662  2 C  px                 2      0.689954  1 C  s          
+
+ Vector   85  Occ=0.000000D+00  E= 2.338894D+00
               MO Center=  2.9D-01,  1.7D-03, -7.6D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.554074  1 C  py                66     -1.508069  5 F  s          
-    81      1.503879  6 F  s                 11     -0.633441  1 C  dxy        
-    62      0.571942  5 F  s                 77     -0.570520  6 F  s          
-    98     -0.548784  7 F  py               101      0.489781  7 F  dxy        
-    73      0.486660  5 F  dyy               51      0.483551  4 O  s          
- 
- Vector   86  Occ=0.000000D+00  E= 2.372608D+00
+     8      1.553764  1 C  py                66     -1.507915  5 F  s          
+    81      1.503829  6 F  s                 11     -0.633690  1 C  dxy        
+    62      0.571978  5 F  s                 77     -0.570594  6 F  s          
+    98     -0.548702  7 F  py               101      0.489857  7 F  dxy        
+    51      0.484338  4 O  s                 73      0.486613  5 F  dyy        
+
+ Vector   86  Occ=0.000000D+00  E= 2.372803D+00
               MO Center=  2.8D-01, -2.5D-03, -2.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      5.250686  1 C  s                 21     -3.345152  2 C  s          
-    66     -1.901109  5 F  s                 81     -1.908958  6 F  s          
-    22     -1.666695  2 C  px                 2     -1.571740  1 C  s          
-     7     -1.282129  1 C  px                96     -0.900452  7 F  s          
-    74     -0.712557  5 F  dyz               89      0.714855  6 F  dyz        
- 
- Vector   87  Occ=0.000000D+00  E= 2.519681D+00
+     6      5.248175  1 C  s                 21     -3.348609  2 C  s          
+    66     -1.897649  5 F  s                 81     -1.905478  6 F  s          
+    22     -1.668513  2 C  px                 2     -1.570488  1 C  s          
+     7     -1.286431  1 C  px                96     -0.895615  7 F  s          
+    74     -0.712670  5 F  dyz               89      0.714962  6 F  dyz        
+
+ Vector   87  Occ=0.000000D+00  E= 2.520016D+00
               MO Center= -3.4D-01,  4.3D-04, -2.7D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    96      1.414195  7 F  s                 27      1.139699  2 C  dxz        
-     9     -0.977166  1 C  pz                 6     -0.748338  1 C  s          
-    44     -0.715396  3 O  dyz               59      0.714595  4 O  dyz        
-    92     -0.652250  7 F  s                 21      0.491147  2 C  s          
-    66     -0.477069  5 F  s                 81     -0.479219  6 F  s          
- 
- Vector   88  Occ=0.000000D+00  E= 2.659072D+00
-              MO Center=  7.0D-02, -3.4D-04,  1.4D-01, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.770960  1 C  py                23     -1.659939  2 C  py         
-    66     -1.500040  5 F  s                 81      1.498258  6 F  s          
-    36      1.169035  3 O  s                 51     -1.168668  4 O  s          
-    26     -0.957828  2 C  dxy              104      0.893150  7 F  dyz        
-    14      0.816998  1 C  dyz               62      0.579357  5 F  s          
- 
- Vector   89  Occ=0.000000D+00  E= 2.768379D+00
-              MO Center=  4.2D-01,  6.2D-07, -7.4D-02, r^2= 2.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.636437  1 C  s                 66     -1.337284  5 F  s          
-    81     -1.336306  6 F  s                 96     -1.269249  7 F  s          
-    22     -1.022641  2 C  px                 7      0.932550  1 C  px         
-    10      0.655224  1 C  dxx               99      0.552680  7 F  pz         
-    71      0.539283  5 F  dxy               86     -0.538836  6 F  dxy        
- 
- Vector   90  Occ=0.000000D+00  E= 2.771432D+00
-              MO Center=  5.1D-01, -1.1D-03,  2.7D-02, r^2= 2.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.448976  1 C  dxz               96     -1.025582  7 F  s          
-     6      0.749918  1 C  s                  9      0.656436  1 C  pz         
-    15     -0.521178  1 C  dzz               27      0.516495  2 C  dxz        
-   102      0.498302  7 F  dxz              100      0.441886  7 F  dxx        
-    13      0.416364  1 C  dyy               73      0.405851  5 F  dyy        
- 
- Vector   91  Occ=0.000000D+00  E= 2.792521D+00
-              MO Center= -1.1D+00,  8.2D-04, -4.0D-02, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.806672  2 C  dyz               44      1.020028  3 O  dyz        
-    59      1.016695  4 O  dyz               42     -0.606606  3 O  dxz        
-    57      0.607676  4 O  dxz               81     -0.376966  6 F  s          
-    66      0.372481  5 F  s                 26      0.358030  2 C  dxy        
-     8     -0.292569  1 C  py                 4     -0.274259  1 C  py         
- 
- Vector   92  Occ=0.000000D+00  E= 2.919998D+00
-              MO Center= -9.7D-01, -7.5D-04,  1.4D-02, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.817955  3 O  s                 51     -1.819213  4 O  s          
-    23     -1.203779  2 C  py                19     -1.135729  2 C  py         
-    41     -0.992191  3 O  dxy               56     -0.992367  4 O  dxy        
-    38     -0.842586  3 O  py                53     -0.843535  4 O  py         
-    14     -0.723074  1 C  dyz               32     -0.719131  3 O  s          
- 
- Vector   93  Occ=0.000000D+00  E= 2.953241D+00
-              MO Center= -9.1D-01,  1.0D-03, -2.7D-03, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.939610  2 C  s                 36     -1.873980  3 O  s          
-    51     -1.870902  4 O  s                 17      1.292966  2 C  s          
-    38      1.147501  3 O  py                53     -1.146190  4 O  py         
-     6     -1.005259  1 C  s                 43     -0.818103  3 O  dyy        
-    58     -0.817386  4 O  dyy               22     -0.789591  2 C  px         
- 
- Vector   94  Occ=0.000000D+00  E= 3.014841D+00
+    96      1.413104  7 F  s                 27      1.139872  2 C  dxz        
+     9     -0.976854  1 C  pz                 6     -0.747960  1 C  s          
+    44     -0.715972  3 O  dyz               59      0.715171  4 O  dyz        
+    92     -0.651792  7 F  s                 21      0.491412  2 C  s          
+    66     -0.477434  5 F  s                 81     -0.479584  6 F  s          
+
+ Vector   88  Occ=0.000000D+00  E= 2.659302D+00
+              MO Center=  7.1D-02, -3.4D-04,  1.4D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.771436  1 C  py                23     -1.660295  2 C  py         
+    66     -1.500223  5 F  s                 81      1.498444  6 F  s          
+    36      1.169161  3 O  s                 51     -1.168791  4 O  s          
+    26     -0.957362  2 C  dxy              104      0.893474  7 F  dyz        
+    14      0.817453  1 C  dyz               62      0.579419  5 F  s          
+
+ Vector   89  Occ=0.000000D+00  E= 2.768564D+00
+              MO Center=  4.3D-01, -2.4D-07, -7.3D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.640579  1 C  s                 66     -1.337252  5 F  s          
+    81     -1.336303  6 F  s                 96     -1.273745  7 F  s          
+    22     -1.023556  2 C  px                 7      0.932419  1 C  px         
+    10      0.656036  1 C  dxx               99      0.554504  7 F  pz         
+    71      0.539768  5 F  dxy               86     -0.539310  6 F  dxy        
+
+ Vector   90  Occ=0.000000D+00  E= 2.771569D+00
+              MO Center=  5.1D-01, -1.0D-03,  2.6D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.449772  1 C  dxz               96     -1.019882  7 F  s          
+     6      0.739214  1 C  s                  9      0.656721  1 C  pz         
+    15     -0.520279  1 C  dzz               27      0.517723  2 C  dxz        
+   102      0.496285  7 F  dxz              100      0.440900  7 F  dxx        
+    13      0.418314  1 C  dyy               73      0.406894  5 F  dyy        
+
+ Vector   91  Occ=0.000000D+00  E= 2.793014D+00
+              MO Center= -1.1D+00,  8.1D-04, -4.0D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      1.806834  2 C  dyz               44      1.020113  3 O  dyz        
+    59      1.016833  4 O  dyz               42     -0.606696  3 O  dxz        
+    57      0.607747  4 O  dxz               81     -0.376405  6 F  s          
+    66      0.371969  5 F  s                 26      0.357626  2 C  dxy        
+     8     -0.291815  1 C  py                 4     -0.274330  1 C  py         
+
+ Vector   92  Occ=0.000000D+00  E= 2.920427D+00
+              MO Center= -9.7D-01, -7.6D-04,  1.3D-02, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      1.816414  3 O  s                 51     -1.817703  4 O  s          
+    23     -1.202727  2 C  py                19     -1.134523  2 C  py         
+    41     -0.991792  3 O  dxy               56     -0.991978  4 O  dxy        
+    38     -0.841777  3 O  py                53     -0.842746  4 O  py         
+    14     -0.724397  1 C  dyz               32     -0.718847  3 O  s          
+
+ Vector   93  Occ=0.000000D+00  E= 2.953688D+00
+              MO Center= -9.0D-01,  1.0D-03, -2.7D-03, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.939615  2 C  s                 36     -1.872876  3 O  s          
+    51     -1.869773  4 O  s                 17      1.292011  2 C  s          
+    38      1.146913  3 O  py                53     -1.145592  4 O  py         
+     6     -1.008382  1 C  s                 43     -0.817829  3 O  dyy        
+    58     -0.817110  4 O  dyy               22     -0.789009  2 C  px         
+
+ Vector   94  Occ=0.000000D+00  E= 3.015180D+00
               MO Center= -3.8D-01,  2.1D-03, -9.4D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.461850  2 C  dxy               36      1.374887  3 O  s          
-    51     -1.371786  4 O  s                 14      1.202981  1 C  dyz        
-    23     -1.163349  2 C  py                19     -0.933092  2 C  py         
-    38     -0.695204  3 O  py                43      0.691600  3 O  dyy        
-    53     -0.693276  4 O  py                58     -0.690387  4 O  dyy        
- 
- Vector   95  Occ=0.000000D+00  E= 3.044674D+00
+    26      1.460803  2 C  dxy               36      1.376789  3 O  s          
+    51     -1.373647  4 O  s                 14      1.202829  1 C  dyz        
+    23     -1.164265  2 C  py                19     -0.934308  2 C  py         
+    38     -0.696059  3 O  py                43      0.691946  3 O  dyy        
+    53     -0.694106  4 O  py                58     -0.690715  4 O  dyy        
+
+ Vector   95  Occ=0.000000D+00  E= 3.044838D+00
               MO Center=  3.5D-01, -1.9D-03, -1.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.864342  1 C  s                 66     -1.434265  5 F  s          
-    81     -1.434304  6 F  s                 96     -1.040103  7 F  s          
-    17      0.894205  2 C  s                 51     -0.840121  4 O  s          
-    36     -0.831877  3 O  s                 22     -0.737452  2 C  px         
-    71     -0.726530  5 F  dxy               86      0.727104  6 F  dxy        
- 
- Vector   96  Occ=0.000000D+00  E= 3.083381D+00
+     6      2.864036  1 C  s                 66     -1.432800  5 F  s          
+    81     -1.432852  6 F  s                 96     -1.039887  7 F  s          
+    17      0.895681  2 C  s                 51     -0.842937  4 O  s          
+    36     -0.834661  3 O  s                 22     -0.739629  2 C  px         
+    71     -0.726486  5 F  dxy               86      0.727071  6 F  dxy        
+
+ Vector   96  Occ=0.000000D+00  E= 3.083465D+00
               MO Center=  5.9D-01, -7.8D-04,  4.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    96      1.360338  7 F  s                 99     -1.098646  7 F  pz         
-   102      1.052735  7 F  dxz                5     -0.967848  1 C  pz         
-    15     -0.940875  1 C  dzz              105      0.938630  7 F  dzz        
-    12     -0.897114  1 C  dxz               92     -0.790974  7 F  s          
-     9     -0.630749  1 C  pz                13      0.519038  1 C  dyy        
- 
- Vector   97  Occ=0.000000D+00  E= 3.167263D+00
-              MO Center=  3.3D-01, -6.3D-04, -2.6D-01, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.552567  1 C  dxy               26      1.144415  2 C  dxy        
-    14     -1.038933  1 C  dyz                8      1.000117  1 C  py         
-    66     -0.985055  5 F  s                 81      0.987016  6 F  s          
-     4      0.839575  1 C  py                74      0.729471  5 F  dyz        
-    89      0.732367  6 F  dyz               68      0.659226  5 F  py         
- 
- Vector   98  Occ=0.000000D+00  E= 3.184229D+00
-              MO Center= -7.8D-01,  8.2D-04, -1.9D-02, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.277067  2 C  s                 41      1.158379  3 O  dxy        
-    56     -1.158788  4 O  dxy               28      1.084922  2 C  dyy        
-    25     -0.962050  2 C  dxx               17      0.820925  2 C  s          
-     6     -0.803274  1 C  s                 13     -0.600043  1 C  dyy        
-    36     -0.592896  3 O  s                 51     -0.591807  4 O  s          
- 
- Vector   99  Occ=0.000000D+00  E= 3.853629D+00
+    96      1.358957  7 F  s                 99     -1.098277  7 F  pz         
+   102      1.052113  7 F  dxz                5     -0.968504  1 C  pz         
+    15     -0.941086  1 C  dzz              105      0.938836  7 F  dzz        
+    12     -0.897821  1 C  dxz               92     -0.790541  7 F  s          
+     9     -0.631310  1 C  pz                13      0.520182  1 C  dyy        
+
+ Vector   97  Occ=0.000000D+00  E= 3.167459D+00
+              MO Center=  3.3D-01, -6.1D-04, -2.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.552631  1 C  dxy               26      1.146084  2 C  dxy        
+    14     -1.037898  1 C  dyz                8      0.999744  1 C  py         
+    66     -0.984112  5 F  s                 81      0.986035  6 F  s          
+     4      0.838913  1 C  py                74      0.729155  5 F  dyz        
+    89      0.732021  6 F  dyz               68      0.658795  5 F  py         
+
+ Vector   98  Occ=0.000000D+00  E= 3.184658D+00
+              MO Center= -7.9D-01,  8.1D-04, -1.9D-02, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.276582  2 C  s                 41      1.159287  3 O  dxy        
+    56     -1.159689  4 O  dxy               28      1.085771  2 C  dyy        
+    25     -0.962774  2 C  dxx               17      0.821577  2 C  s          
+     6     -0.802154  1 C  s                 13     -0.598985  1 C  dyy        
+    36     -0.592917  3 O  s                 51     -0.591847  4 O  s          
+
+ Vector   99  Occ=0.000000D+00  E= 3.854102D+00
               MO Center= -1.2D+00,  4.7D-04,  1.2D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      3.789748  3 O  s                 51      3.787231  4 O  s          
-    96     -2.161406  7 F  s                 22      1.753398  2 C  px         
-    21     -1.686426  2 C  s                  6     -1.343405  1 C  s          
-    40     -1.274699  3 O  dxx               55     -1.274118  4 O  dxx        
-    45     -1.173858  3 O  dzz               60     -1.173176  4 O  dzz        
- 
- Vector  100  Occ=0.000000D+00  E= 4.189640D+00
+    36      3.788898  3 O  s                 51      3.786395  4 O  s          
+    96     -2.164516  7 F  s                 22      1.753248  2 C  px         
+    21     -1.685749  2 C  s                  6     -1.342750  1 C  s          
+    40     -1.274544  3 O  dxx               55     -1.273965  4 O  dxx        
+    45     -1.173645  3 O  dzz               60     -1.172965  4 O  dzz        
+
+ Vector  100  Occ=0.000000D+00  E= 4.190032D+00
               MO Center= -4.0D-01, -9.0D-06, -3.4D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.988529  2 C  s                  2      1.903108  1 C  s          
-    28     -1.904255  2 C  dyy               15     -1.397718  1 C  dzz        
-    13     -1.363596  1 C  dyy               30     -1.238364  2 C  dzz        
-    25     -1.210919  2 C  dxx               96      1.184558  7 F  s          
-    10     -1.064712  1 C  dxx               51      0.989406  4 O  s          
- 
- Vector  101  Occ=0.000000D+00  E= 4.318290D+00
+    17      1.987590  2 C  s                  2      1.904160  1 C  s          
+    28     -1.903382  2 C  dyy               15     -1.398539  1 C  dzz        
+    13     -1.364404  1 C  dyy               30     -1.237791  2 C  dzz        
+    25     -1.210175  2 C  dxx               96      1.185169  7 F  s          
+    10     -1.065543  1 C  dxx               51      0.989615  4 O  s          
+
+ Vector  101  Occ=0.000000D+00  E= 4.318712D+00
               MO Center= -7.7D-01,  2.3D-04, -7.5D-02, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      6.139858  3 O  s                 51     -6.137901  4 O  s          
-    23     -4.003878  2 C  py                66      3.593279  5 F  s          
-    81     -3.593165  6 F  s                 45     -1.357095  3 O  dzz        
-    60      1.356653  4 O  dzz               38     -1.220365  3 O  py         
-    53     -1.219662  4 O  py                40     -1.163705  3 O  dxx        
- 
- Vector  102  Occ=0.000000D+00  E= 4.484905D+00
-              MO Center=  2.8D-01, -4.6D-01, -2.4D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    81      7.372452  6 F  s                 51     -4.467483  4 O  s          
-    66     -4.025812  5 F  s                 23     -3.337577  2 C  py         
-    36      3.301268  3 O  s                 96     -3.165735  7 F  s          
-     8      2.568604  1 C  py                85     -2.145539  6 F  dxx        
-    90     -1.965464  6 F  dzz               88     -1.896545  6 F  dyy        
- 
- Vector  103  Occ=0.000000D+00  E= 4.485675D+00
-              MO Center=  3.0D-01,  4.6D-01,  7.0D-03, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.204554  5 F  s                 96     -5.225997  7 F  s          
-    36     -3.304637  3 O  s                 23      2.015525  2 C  py         
-    70     -1.834090  5 F  dxx               21      1.742227  2 C  s          
-    73     -1.682833  5 F  dyy               75     -1.670248  5 F  dzz        
-   103      1.616339  7 F  dyy                8     -1.556518  1 C  py         
- 
- Vector  104  Occ=0.000000D+00  E= 4.669144D+00
+    36      6.133524  3 O  s                 51     -6.131546  4 O  s          
+    23     -3.998299  2 C  py                66      3.602429  5 F  s          
+    81     -3.602354  6 F  s                 45     -1.356003  3 O  dzz        
+    60      1.355554  4 O  dzz               38     -1.219112  3 O  py         
+    53     -1.218404  4 O  py                40     -1.162553  3 O  dxx        
+
+ Vector  102  Occ=0.000000D+00  E= 4.485096D+00
+              MO Center=  2.8D-01, -4.8D-01, -2.3D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    81      7.340681  6 F  s                 51     -4.425243  4 O  s          
+    66     -3.803856  5 F  s                 96     -3.346213  7 F  s          
+    23     -3.270457  2 C  py                36      3.190799  3 O  s          
+     8      2.512766  1 C  py                85     -2.138386  6 F  dxx        
+    90     -1.957975  6 F  dzz               88     -1.894702  6 F  dyy        
+
+ Vector  103  Occ=0.000000D+00  E= 4.485840D+00
+              MO Center=  2.9D-01,  4.8D-01, -9.5D-03, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    66      6.338759  5 F  s                 96     -5.115823  7 F  s          
+    36     -3.423315  3 O  s                 23      2.132772  2 C  py         
+    70     -1.871181  5 F  dxx               21      1.705617  2 C  s          
+    73     -1.711354  5 F  dyy               75     -1.704822  5 F  dzz        
+     8     -1.644163  1 C  py               103      1.582126  7 F  dyy        
+
+ Vector  104  Occ=0.000000D+00  E= 4.669365D+00
               MO Center=  1.2D-01,  2.3D-04,  2.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    96      5.433686  7 F  s                 36      2.510609  3 O  s          
-    51      2.506822  4 O  s                 66     -2.094539  5 F  s          
-    81     -2.063915  6 F  s                  6     -1.776313  1 C  s          
-   105     -1.562603  7 F  dzz                2     -1.536551  1 C  s          
-   100     -1.541209  7 F  dxx              103     -1.498726  7 F  dyy        
- 
- Vector  105  Occ=0.000000D+00  E= 5.310421D+00
+    96      5.430050  7 F  s                 36      2.510906  3 O  s          
+    51      2.507130  4 O  s                 66     -2.091166  5 F  s          
+    81     -2.060583  6 F  s                  6     -1.778305  1 C  s          
+   105     -1.561635  7 F  dzz                2     -1.536698  1 C  s          
+   100     -1.540032  7 F  dxx              103     -1.497495  7 F  dyy        
+
+ Vector  105  Occ=0.000000D+00  E= 5.310438D+00
               MO Center=  1.0D+00,  2.6D-04, -5.1D-02, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66     -8.978403  5 F  s                 81     -8.975081  6 F  s          
-     6      8.329070  1 C  s                 96     -8.211944  7 F  s          
-    62      2.322864  5 F  s                 77      2.322156  6 F  s          
-    75      2.140311  5 F  dzz               90      2.139151  6 F  dzz        
-    70      2.110250  5 F  dxx               85      2.109352  6 F  dxx        
- 
+    66     -8.978632  5 F  s                 81     -8.975304  6 F  s          
+     6      8.329287  1 C  s                 96     -8.211455  7 F  s          
+    62      2.322931  5 F  s                 77      2.322221  6 F  s          
+    75      2.140362  5 F  dzz               90      2.139201  6 F  dzz        
+    70      2.110305  5 F  dxx               85      2.109405  6 F  dxx        
+
 
  center of mass
  --------------
@@ -1610,35 +1620,50 @@ task dft energy
  moments of inertia (a.u.)
  ------------------
          471.158051876174           0.000383936883           0.147331738749
-           0.000383936883         712.370573255478          -0.000062142342
-           0.147331738749          -0.000062142342         864.175745099402
- 
+           0.000383936883         712.370573255479          -0.000062142342
+           0.147331738749          -0.000062142342         864.175745099403
+
      Multipole analysis of the density
      ---------------------------------
- 
+
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -1.000000    -28.000000    -28.000000     55.000000
- 
-     1   1 0 0      2.201259      1.100634      1.100634     -0.000009
-     1   0 1 0      0.000078      0.000272      0.000272     -0.000467
-     1   0 0 1     -0.048410     -0.024201     -0.024201     -0.000008
- 
-     2   2 0 0    -37.930846   -154.348327   -154.348327    270.765807
-     2   1 1 0     -0.000161      0.000099      0.000099     -0.000359
-     2   1 0 1      0.017476      0.008731      0.008731      0.000013
-     2   0 2 0    -34.794875    -93.173450    -93.173450    151.552025
-     2   0 1 1      0.000143      0.000058      0.000058      0.000028
-     2   0 0 2    -27.765452    -51.704936    -51.704936     75.644419
- 
-
- Task  times  cpu:        3.8s     wall:        5.1s
- 
- 
+
+     1   1 0 0      2.196977      1.098493      1.098493     -0.000009
+     1   0 1 0      0.000085      0.000276      0.000276     -0.000467
+     1   0 0 1     -0.049162     -0.024577     -0.024577     -0.000008
+
+     2   2 0 0    -37.924708   -154.345257   -154.345257    270.765807
+     2   1 1 0     -0.000174      0.000093      0.000093     -0.000359
+     2   1 0 1      0.017241      0.008614      0.008614      0.000013
+     2   0 2 0    -34.800368    -93.176196    -93.176196    151.552025
+     2   0 1 1      0.000142      0.000057      0.000057      0.000028
+     2   0 0 2    -27.768404    -51.706412    -51.706412     75.644419
+
+
+------------------------------------------------------------
+EAF file 0: "./CF3COOmWat_SMD_M062X.aoints.0" size=14680064 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:       28         1         0        27        27
+   data(b): 1.47e+07  5.24e+05  0.00e+00  1.42e+07
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used     288 records with       0 large values
+
+
+ Task  times  cpu:       11.2s     wall:       11.2s
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -1649,65 +1674,78 @@ task dft energy
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  287      287     1237      458      535        0        0      318     
-number of processes/call 1.41e+01 5.36e+00 1.45e+01 0.00e+00 0.00e+00
-bytes total:             2.85e+07 3.03e+06 1.33e+07 0.00e+00 0.00e+00 2.54e+03
-bytes remote:            2.74e+07 2.66e+06 1.29e+07 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 88568 bytes
- 
+calls:  238      238     1.32e+04 1917     7232        0        0      439     
+number of processes/call -2.03e+14 8.19e+13 1.62e+05 0.00e+00 0.00e+00
+bytes total:             5.13e+07 8.05e+06 2.53e+07 0.00e+00 0.00e+00 3.51e+03
+bytes remote:            2.95e+07 2.44e+06 1.59e+07 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 1122176 bytes
+
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 84, address 0xc11ecb0:
-	type of elements:		double precision
-	number of elements:		6291456
-	address of client space:	0xc11ed40
-	index for client space:		6699049
-	total number of bytes:		50331800
-MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         1	         0
-	maximum number of blocks	        25	        51
-	current total bytes		  50331800	         0
-	maximum total bytes		  50585120	  22514648
-	maximum total K-bytes		     50586	     22515
-	maximum total M-bytes		        51	        23
- 
- 
+	current number of blocks	         0	         0
+	maximum number of blocks	        25	        53
+	current total bytes		         0	         0
+	maximum total bytes		  66018968	  22514600
+	maximum total K-bytes		     66019	     22515
+	maximum total M-bytes		        67	        23
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
-       A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
-     J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
-       J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
-        V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
-        L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
-      L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
-        K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
-     J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
-   M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
-         J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        5.9s     wall:       23.0s
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       11.3s     wall:       11.3s
diff --git a/QA/tests/CH3OH2pWat_SMD_M062X/CH3OH2pWat_SMD_M062X.out b/QA/tests/CH3OH2pWat_SMD_M062X/CH3OH2pWat_SMD_M062X.out
index c31c59bb2dd..f5ecc8b310a 100644
--- a/QA/tests/CH3OH2pWat_SMD_M062X/CH3OH2pWat_SMD_M062X.out
+++ b/QA/tests/CH3OH2pWat_SMD_M062X/CH3OH2pWat_SMD_M062X.out
@@ -1,4 +1,4 @@
- argument  1 = CH3OH2pWat_SMD_M062X.nw
+ argument  1 = ./CH3OH2pWat_SMD_M062X.nw
 
 
 
@@ -47,15 +47,15 @@ task dft energy
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2017
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -80,16 +80,17 @@ task dft energy
            Job information
            ---------------
 
-    hostname        = kohn
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Sep 20 11:33:16 2017
-
-    compiled        = Wed_Sep_20_10:10:43_2017
-    source          = /home/niri/nwchem/nwchem-6.8
-    nwchem branch   = 6.8
-    nwchem revision = 29444
-    ga revision     = N/A
-    input           = CH3OH2pWat_SMD_M062X.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:56:22 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./CH3OH2pWat_SMD_M062X.nw
     prefix          = CH3OH2pWat_SMD_M062X.
     data base       = ./CH3OH2pWat_SMD_M062X.db
     status          = startup
@@ -101,10 +102,10 @@ task dft energy
            Memory information
            ------------------
 
-    heap     =   13107198 doubles =    100.0 Mbytes
-    stack    =   13107195 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428793 doubles =    400.0 Mbytes
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -133,6 +134,8 @@ task dft energy
           ------
           auto-z
           ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
 
                              Geometry "geometry" -> ""
@@ -247,9 +250,6 @@ task dft energy
 
 
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-6.8/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -365,21 +365,6 @@ task dft energy
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
@@ -406,6 +391,21 @@ task dft energy
  number of -cosmo- surface points =      414
  molecular surface =     66.228 angstrom**2
  molecular volume  =     31.863 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -425,7 +425,7 @@ task dft energy
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -465,7 +465,7 @@ task dft energy
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -493,12 +493,12 @@ task dft energy
  HOMO         =      -0.827115
  LUMO         =      -0.334191
 
-   Time after variat. SCF:      0.1
-   Time prior to 1st pass:      0.1
+   Time after variat. SCF:      0.2
+   Time prior to 1st pass:      0.2
 
  Integral file          = ./CH3OH2pWat_SMD_M062X.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   = 143633
+ Max. records in memory =      5        Max. records in file   = 120033
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -510,51 +510,51 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./CH3OH2pWat_SMD_M062X.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     14        Max. recs in file   =    765987
+ Max. records in memory =     14        Max. recs in file   =    640131
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12668950
-          Stack Space remaining (MW):       13.11            13106780
+           Heap Space remaining (MW):       12.60            12603412
+          Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.8186052425 -1.61D+02  2.34D-02  1.56D+00     0.4
- d= 0,ls=0.0,diis     2   -115.8227436854 -4.14D-03  1.24D-02  1.48D+00     0.6
- d= 0,ls=0.0,diis     3   -115.9521090640 -1.29D-01  1.51D-03  1.29D-02     0.8
- d= 0,ls=0.0,diis     4   -115.9532159803 -1.11D-03  5.08D-04  1.49D-03     1.0
- d= 0,ls=0.0,diis     5   -115.9533899431 -1.74D-04  5.06D-05  8.95D-06     1.2
+ d= 0,ls=0.0,diis     1   -115.8186052425 -1.61D+02  2.34D-02  1.56D+00     0.6
+ d= 0,ls=0.0,diis     2   -115.8227437286 -4.14D-03  1.24D-02  1.48D+00     0.8
+ d= 0,ls=0.0,diis     3   -115.9521090614 -1.29D-01  1.51D-03  1.29D-02     1.0
+ d= 0,ls=0.0,diis     4   -115.9532159801 -1.11D-03  5.08D-04  1.49D-03     1.2
+ d= 0,ls=0.0,diis     5   -115.9533899431 -1.74D-04  5.06D-05  8.95D-06     1.4
   Resetting Diis
- d= 0,ls=0.0,diis     6   -115.9533911913 -1.25D-06  9.84D-06  3.47D-07     1.4
- d= 0,ls=0.0,diis     7   -115.9533912332 -4.18D-08  2.06D-06  5.93D-09     1.6
+ d= 0,ls=0.0,diis     6   -115.9533911913 -1.25D-06  9.84D-06  3.47D-07     1.7
+ d= 0,ls=0.0,diis     7   -115.9533912332 -4.18D-08  2.06D-06  5.93D-09     1.9
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667262
-          Stack Space remaining (MW):       13.11            13106780
+           Heap Space remaining (MW):       12.60            12601724
+          Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -116.0780163900 -1.25D-01  2.87D-03  5.81D-03     2.0
- d= 0,ls=0.0,diis     2   -116.0794007637 -1.38D-03  6.36D-04  3.32D-04     2.4
- d= 0,ls=0.0,diis     3   -116.0794659062 -6.51D-05  2.11D-04  5.79D-05     2.9
- d= 0,ls=0.0,diis     4   -116.0794675684 -1.66D-06  6.28D-05  2.31D-05     3.3
- d= 0,ls=0.0,diis     5   -116.0794696571 -2.09D-06  1.39D-05  2.55D-07     3.7
- d= 0,ls=0.0,diis     6   -116.0794697849 -1.28D-07  2.93D-06  4.39D-08     4.2
-
-
-         Total DFT energy =     -116.079469784878
-      One electron energy =     -237.282667167133
-           Coulomb energy =       95.660002313280
-    Exchange-Corr. energy =      -15.482015536006
+ d= 0,ls=0.0,diis     1   -116.0778955218 -1.25D-01  2.84D-03  5.73D-03     2.2
+ d= 0,ls=0.0,diis     2   -116.0792568615 -1.36D-03  6.28D-04  3.23D-04     2.5
+ d= 0,ls=0.0,diis     3   -116.0793195873 -6.27D-05  2.08D-04  5.37D-05     2.8
+ d= 0,ls=0.0,diis     4   -116.0793208333 -1.25D-06  6.07D-05  2.23D-05     3.1
+ d= 0,ls=0.0,diis     5   -116.0793227694 -1.94D-06  1.36D-05  2.40D-07     3.4
+ d= 0,ls=0.0,diis     6   -116.0793228449 -7.55D-08  2.71D-06  3.67D-08     3.7
+
+
+         Total DFT energy =     -116.079322844858
+      One electron energy =     -237.291380869388
+           Coulomb energy =       95.662077947101
+    Exchange-Corr. energy =      -15.482160134065
  Nuclear repulsion energy =       45.477810352357
 
-             COSMO energy =       -4.452599747375
+             COSMO energy =       -4.445670140862
 
- Numeric. integr. density =       18.000001026856
+ Numeric. integr. density =       18.000001026984
 
-     Total iterative time =      4.1s
+     Total iterative time =      3.6s
 
 
                                 COSMO-SMD solvation results
@@ -563,408 +563,408 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
              internal energy in gas <Psi(g)|H|Psi(g)> =      -115.953391233185
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.951603039615
-                               delta internal energy  =         0.001788193570 (    1.12 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.084769980437
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.133166940822 (  -83.56 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -116.079469784878
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.951630872495
+                               delta internal energy  =         0.001760360690 (    1.10 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.084623040417
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.132992167921 (  -83.45 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -116.079322844858
                        G(SMD-CDS) energy contribution =         0.005300195559 (    3.33 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.126078551693 (  -79.12 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.125931611673 (  -79.02 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.977783D+01
+ Vector    1  Occ=2.000000D+00  E=-1.977815D+01
               MO Center=  3.8D-02, -7.3D-01, -4.7D-12, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     18      0.993939  3 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.063283D+01
+ Vector    2  Occ=2.000000D+00  E=-1.063297D+01
               MO Center=  3.8D-02,  8.0D-01, -1.8D-12, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.993997  2 C  s                  4      0.041102  2 C  s          
+     3      0.993997  2 C  s                  4      0.041103  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.263637D+00
+ Vector    3  Occ=2.000000D+00  E=-1.264023D+00
               MO Center= -5.7D-02, -7.0D-01,  1.4D-10, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.483582  3 O  s                 23      0.443987  3 O  s          
-    18     -0.210366  3 O  s                 37      0.107107  6 H  s          
-    39      0.107107  7 H  s                  4      0.079828  2 C  s          
-     6     -0.066029  2 C  py                20     -0.064673  3 O  px         
-     3     -0.043640  2 C  s                 24     -0.032272  3 O  px         
+    19      0.483536  3 O  s                 23      0.444091  3 O  s          
+    18     -0.210368  3 O  s                 37      0.107091  6 H  s          
+    39      0.107091  7 H  s                  4      0.079792  2 C  s          
+     6     -0.066004  2 C  py                20     -0.064715  3 O  px         
+     3     -0.043626  2 C  s                 24     -0.032353  3 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-8.403843D-01
+ Vector    4  Occ=2.000000D+00  E=-8.406136D-01
               MO Center=  3.7D-02,  4.1D-01, -2.6D-09, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.361764  2 C  s                  8      0.321575  2 C  s          
-    21      0.270189  3 O  py                 3     -0.181203  2 C  s          
-    25      0.150156  3 O  py                33      0.123180  4 H  s          
-    35      0.123180  5 H  s                  1      0.116597  1 H  s          
-    23     -0.097539  3 O  s                 19     -0.080594  3 O  s          
+     4      0.361691  2 C  s                  8      0.321620  2 C  s          
+    21      0.270361  3 O  py                 3     -0.181187  2 C  s          
+    25      0.150309  3 O  py                33      0.123132  4 H  s          
+    35      0.123132  5 H  s                  1      0.116551  1 H  s          
+    23     -0.097496  3 O  s                 19     -0.080532  3 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-7.205622D-01
+ Vector    5  Occ=2.000000D+00  E=-7.209723D-01
               MO Center= -6.7D-02, -7.5D-01, -8.1D-10, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.538579  3 O  pz                26      0.317650  3 O  pz         
-    37     -0.205401  6 H  s                 39      0.205401  7 H  s          
-     7      0.104013  2 C  pz                29     -0.051996  3 O  dxz        
-    11      0.045055  2 C  pz                38     -0.042815  6 H  s          
-    40      0.042815  7 H  s                 33      0.038578  4 H  s          
-
- Vector    6  Occ=2.000000D+00  E=-6.194843D-01
-              MO Center= -9.2D-02,  4.8D-02,  3.7D-09, r^2= 1.5D+00
+    22      0.538559  3 O  pz                26      0.317810  3 O  pz         
+    37     -0.205367  6 H  s                 39      0.205367  7 H  s          
+     7      0.103918  2 C  pz                29     -0.052027  3 O  dxz        
+    11      0.045063  2 C  pz                38     -0.042744  6 H  s          
+    40      0.042744  7 H  s                 33      0.038526  4 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-6.197357D-01
+              MO Center= -9.1D-02,  4.9D-02,  3.7D-09, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.362629  3 O  py                20      0.300170  3 O  px         
-     6     -0.262398  2 C  py                25      0.232918  3 O  py         
-     8     -0.194020  2 C  s                 24      0.193545  3 O  px         
-    23      0.159487  3 O  s                  1     -0.154161  1 H  s          
-     4     -0.122832  2 C  s                  5      0.119836  2 C  px         
-
- Vector    7  Occ=2.000000D+00  E=-5.671539D-01
-              MO Center=  1.2D-01,  2.5D-02,  6.3D-09, r^2= 1.5D+00
+    21      0.362617  3 O  py                20      0.300165  3 O  px         
+     6     -0.262375  2 C  py                25      0.233017  3 O  py         
+     8     -0.194401  2 C  s                 24      0.193570  3 O  px         
+    23      0.159556  3 O  s                  1     -0.154108  1 H  s          
+     4     -0.122950  2 C  s                  5      0.119691  2 C  px         
+
+ Vector    7  Occ=2.000000D+00  E=-5.674221D-01
+              MO Center=  1.2D-01,  2.4D-02,  6.3D-09, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.362328  3 O  px                21     -0.302821  3 O  py         
-     5      0.290957  2 C  px                24      0.248993  3 O  px         
-    25     -0.207622  3 O  py                 6      0.164847  2 C  py         
-     9      0.139597  2 C  px                33      0.122502  4 H  s          
-    35      0.122502  5 H  s                  1     -0.099305  1 H  s          
+    20      0.362753  3 O  px                21     -0.302773  3 O  py         
+     5      0.290714  2 C  px                24      0.249328  3 O  px         
+    25     -0.207672  3 O  py                 6      0.164753  2 C  py         
+     9      0.139465  2 C  px                33      0.122417  4 H  s          
+    35      0.122417  5 H  s                  1     -0.099122  1 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-5.008686D-01
+ Vector    8  Occ=2.000000D+00  E=-5.010444D-01
               MO Center=  2.6D-01,  8.3D-01, -8.4D-09, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.471702  2 C  pz                33      0.236622  4 H  s          
-    35     -0.236622  5 H  s                 11      0.230901  2 C  pz         
-    34      0.151532  4 H  s                 36     -0.151532  5 H  s          
-    22     -0.140090  3 O  pz                26     -0.088672  3 O  pz         
-    37      0.070576  6 H  s                 39     -0.070576  7 H  s          
+     7      0.471752  2 C  pz                33      0.236591  4 H  s          
+    35     -0.236591  5 H  s                 11      0.231252  2 C  pz         
+    34      0.151214  4 H  s                 36     -0.151214  5 H  s          
+    22     -0.140026  3 O  pz                26     -0.088646  3 O  pz         
+    37      0.070565  6 H  s                 39     -0.070565  7 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.647655D-01
+ Vector    9  Occ=2.000000D+00  E=-4.649689D-01
               MO Center= -1.0D-01,  2.5D-01,  1.9D-09, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.428047  3 O  px                 5     -0.365363  2 C  px         
-    24      0.321723  3 O  px                 1      0.237056  1 H  s          
-     9     -0.174042  2 C  px                 2      0.166893  1 H  s          
-    23      0.115152  3 O  s                 21     -0.109348  3 O  py         
-    33     -0.108145  4 H  s                 35     -0.108145  5 H  s          
-
- Vector   10  Occ=0.000000D+00  E= 6.080827D-02
-              MO Center= -2.6D-01, -4.4D-01,  1.8D-09, r^2= 3.0D+00
+    20      0.427704  3 O  px                 5     -0.365682  2 C  px         
+    24      0.321472  3 O  px                 1      0.237164  1 H  s          
+     9     -0.174316  2 C  px                 2      0.166735  1 H  s          
+    23      0.114888  3 O  s                 21     -0.109213  3 O  py         
+    33     -0.108225  4 H  s                 35     -0.108225  5 H  s          
+
+ Vector   10  Occ=0.000000D+00  E= 6.052980D-02
+              MO Center= -2.6D-01, -4.4D-01,  1.9D-09, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.298483  3 O  s                 38     -0.646553  6 H  s          
-    40     -0.646553  7 H  s                 10      0.612101  2 C  py         
-     6      0.326622  2 C  py                24     -0.213590  3 O  px         
-    19      0.193320  3 O  s                 34     -0.151322  4 H  s          
-    36     -0.151322  5 H  s                  2     -0.148366  1 H  s          
-
- Vector   11  Occ=0.000000D+00  E= 1.499660D-01
-              MO Center= -9.7D-02,  4.6D-01, -6.0D-09, r^2= 3.2D+00
+    23      1.298102  3 O  s                 38     -0.646712  6 H  s          
+    40     -0.646712  7 H  s                 10      0.611751  2 C  py         
+     6      0.326469  2 C  py                24     -0.213623  3 O  px         
+    19      0.193466  3 O  s                 34     -0.151459  4 H  s          
+    36     -0.151459  5 H  s                  2     -0.147674  1 H  s          
+
+ Vector   11  Occ=0.000000D+00  E= 1.498015D-01
+              MO Center= -9.8D-02,  4.5D-01, -6.0D-09, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.865802  2 C  s                  2     -0.698057  1 H  s          
-    25     -0.687604  3 O  py                34     -0.635557  4 H  s          
-    36     -0.635557  5 H  s                 10     -0.547450  2 C  py         
-    38     -0.475759  6 H  s                 40     -0.475759  7 H  s          
-    21     -0.354715  3 O  py                 6     -0.282346  2 C  py         
+     8      1.860110  2 C  s                  2     -0.694858  1 H  s          
+    25     -0.688688  3 O  py                34     -0.632300  4 H  s          
+    36     -0.632300  5 H  s                 10     -0.549868  2 C  py         
+    38     -0.477460  6 H  s                 40     -0.477460  7 H  s          
+    21     -0.355394  3 O  py                 6     -0.283544  2 C  py         
 
- Vector   12  Occ=0.000000D+00  E= 1.645687D-01
+ Vector   12  Occ=0.000000D+00  E= 1.643679D-01
               MO Center= -3.3D-01, -1.0D+00,  9.9D-09, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.155977  6 H  s                 40     -1.155977  7 H  s          
-    26      0.677639  3 O  pz                34     -0.390274  4 H  s          
-    36      0.390274  5 H  s                 22      0.364271  3 O  pz         
-    11      0.292878  2 C  pz                37      0.150527  6 H  s          
-    39     -0.150527  7 H  s                  7      0.129328  2 C  pz         
-
- Vector   13  Occ=0.000000D+00  E= 1.837686D-01
-              MO Center=  1.1D-02,  4.5D-01, -1.1D-08, r^2= 4.1D+00
+    38      1.156231  6 H  s                 40     -1.156231  7 H  s          
+    26      0.677892  3 O  pz                34     -0.388328  4 H  s          
+    36      0.388328  5 H  s                 22      0.364526  3 O  pz         
+    11      0.291053  2 C  pz                37      0.150612  6 H  s          
+    39     -0.150612  7 H  s                  7      0.128918  2 C  pz         
+
+ Vector   13  Occ=0.000000D+00  E= 1.837266D-01
+              MO Center=  1.2D-02,  4.5D-01, -1.2D-08, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.533337  2 C  s                 34     -0.967496  4 H  s          
-    36     -0.967496  5 H  s                  2     -0.847618  1 H  s          
-    10      0.763100  2 C  py                38      0.565204  6 H  s          
-    40      0.565204  7 H  s                 23     -0.394550  3 O  s          
-    25      0.349400  3 O  py                 6      0.274253  2 C  py         
-
- Vector   14  Occ=0.000000D+00  E= 2.110546D-01
-              MO Center=  4.6D-01,  9.1D-01, -1.8D-08, r^2= 3.2D+00
+     8      1.538848  2 C  s                 34     -0.969686  4 H  s          
+    36     -0.969686  5 H  s                  2     -0.849364  1 H  s          
+    10      0.761352  2 C  py                38      0.563368  6 H  s          
+    40      0.563368  7 H  s                 23     -0.394452  3 O  s          
+    25      0.347103  3 O  py                 6      0.273415  2 C  py         
+
+ Vector   14  Occ=0.000000D+00  E= 2.111157D-01
+              MO Center=  4.6D-01,  9.1D-01, -2.1D-08, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.524355  4 H  s                 36      1.524355  5 H  s          
-    11      1.386331  2 C  pz                 7      0.357587  2 C  pz         
-    38     -0.329657  6 H  s                 40      0.329657  7 H  s          
-    26     -0.327840  3 O  pz                22     -0.131803  3 O  pz         
-    33     -0.107464  4 H  s                 35      0.107464  5 H  s          
-
- Vector   15  Occ=0.000000D+00  E= 2.135860D-01
-              MO Center= -4.9D-01,  1.1D+00,  2.4D-08, r^2= 2.9D+00
+    34     -1.524578  4 H  s                 36      1.524578  5 H  s          
+    11      1.386465  2 C  pz                 7      0.357768  2 C  pz         
+    26     -0.326884  3 O  pz                38     -0.328193  6 H  s          
+    40      0.328193  7 H  s                 22     -0.131392  3 O  pz         
+    33     -0.107706  4 H  s                 35      0.107706  5 H  s          
+
+ Vector   15  Occ=0.000000D+00  E= 2.135713D-01
+              MO Center= -4.9D-01,  1.1D+00,  2.7D-08, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.853893  1 H  s                  9      1.419584  2 C  px         
-    34     -0.902898  4 H  s                 36     -0.902898  5 H  s          
-     5      0.396065  2 C  px                24     -0.172082  3 O  px         
-    10     -0.136990  2 C  py                 1      0.116034  1 H  s          
-    25     -0.058733  3 O  py                20     -0.053156  3 O  px         
+     2      1.854075  1 H  s                  9      1.419405  2 C  px         
+    34     -0.902466  4 H  s                 36     -0.902466  5 H  s          
+     5      0.396098  2 C  px                24     -0.172069  3 O  px         
+    10     -0.137088  2 C  py                 1      0.116183  1 H  s          
+    25     -0.058723  3 O  py                20     -0.053038  3 O  px         
 
- Vector   16  Occ=0.000000D+00  E= 5.422415D-01
+ Vector   16  Occ=0.000000D+00  E= 5.420970D-01
               MO Center=  7.0D-02,  1.0D+00,  1.8D-10, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.538690  2 C  py                 6     -0.931946  2 C  py         
-    23      0.824958  3 O  s                  8     -0.585283  2 C  s          
-    25      0.363380  3 O  py                 4      0.272280  2 C  s          
-     1     -0.191486  1 H  s                 19     -0.176525  3 O  s          
-    21     -0.166184  3 O  py                38      0.157289  6 H  s          
-
- Vector   17  Occ=0.000000D+00  E= 5.734457D-01
-              MO Center= -1.6D-01,  5.9D-01, -6.1D-09, r^2= 2.2D+00
+    10      1.538928  2 C  py                 6     -0.932086  2 C  py         
+    23      0.824970  3 O  s                  8     -0.585578  2 C  s          
+    25      0.363334  3 O  py                 4      0.272291  2 C  s          
+     1     -0.190757  1 H  s                 19     -0.176640  3 O  s          
+    21     -0.165880  3 O  py                38      0.157410  6 H  s          
+
+ Vector   17  Occ=0.000000D+00  E= 5.731536D-01
+              MO Center= -1.6D-01,  5.9D-01, -6.0D-09, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.458892  2 C  pz                 7     -0.706858  2 C  pz         
-    33     -0.401113  4 H  s                 35      0.401113  5 H  s          
-    37      0.245966  6 H  s                 39     -0.245966  7 H  s          
-    34     -0.215075  4 H  s                 36      0.215075  5 H  s          
-    14     -0.172942  2 C  dxz               31      0.101006  3 O  dyz        
+    11      1.458402  2 C  pz                 7     -0.706853  2 C  pz         
+    33     -0.401063  4 H  s                 35      0.401063  5 H  s          
+    37      0.246241  6 H  s                 39     -0.246241  7 H  s          
+    34     -0.214858  4 H  s                 36      0.214858  5 H  s          
+    14     -0.172852  2 C  dxz               31      0.101096  3 O  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 5.894566D-01
+ Vector   18  Occ=0.000000D+00  E= 5.893137D-01
               MO Center=  2.3D-01,  6.8D-01,  4.1D-09, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.664764  2 C  px                 5     -0.735008  2 C  px         
-     1      0.438332  1 H  s                  2      0.405833  1 H  s          
-    33     -0.245523  4 H  s                 35     -0.245523  5 H  s          
-    34     -0.221142  4 H  s                 36     -0.221142  5 H  s          
-    20     -0.169801  3 O  px                23      0.170191  3 O  s          
-
- Vector   19  Occ=0.000000D+00  E= 8.121264D-01
-              MO Center= -5.2D-02, -2.9D-01, -2.0D-08, r^2= 2.8D+00
+     9      1.664815  2 C  px                 5     -0.735053  2 C  px         
+     1      0.438801  1 H  s                  2      0.405986  1 H  s          
+    33     -0.245187  4 H  s                 35     -0.245187  5 H  s          
+    34     -0.220950  4 H  s                 36     -0.220950  5 H  s          
+    20     -0.169991  3 O  px                23      0.168457  3 O  s          
+
+ Vector   19  Occ=0.000000D+00  E= 8.118681D-01
+              MO Center= -5.3D-02, -2.9D-01, -2.0D-08, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.476092  2 C  pz                34     -0.890659  4 H  s          
-    36      0.890658  5 H  s                 37     -0.667184  6 H  s          
-    38      0.669869  6 H  s                 39      0.667184  7 H  s          
-    40     -0.669869  7 H  s                  7     -0.612934  2 C  pz         
-    26     -0.439695  3 O  pz                31     -0.283126  3 O  dyz        
-
- Vector   20  Occ=0.000000D+00  E= 8.237452D-01
-              MO Center= -2.4D-01, -9.9D-01,  1.8D-08, r^2= 1.8D+00
+    11      1.476173  2 C  pz                34     -0.890086  4 H  s          
+    36      0.890086  5 H  s                 37     -0.667388  6 H  s          
+    38      0.670046  6 H  s                 39      0.667388  7 H  s          
+    40     -0.670046  7 H  s                  7     -0.612603  2 C  pz         
+    26     -0.440035  3 O  pz                31     -0.283157  3 O  dyz        
+
+ Vector   20  Occ=0.000000D+00  E= 8.233964D-01
+              MO Center= -2.4D-01, -9.9D-01,  1.7D-08, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.764823  6 H  s                 39      0.764823  7 H  s          
-    38     -0.544169  6 H  s                 40     -0.544169  7 H  s          
-    23      0.504060  3 O  s                  9     -0.436060  2 C  px         
-     2     -0.428046  1 H  s                 25      0.393734  3 O  py         
-    20      0.374714  3 O  px                 1      0.283818  1 H  s          
+    37      0.765088  6 H  s                 39      0.765088  7 H  s          
+    38     -0.544289  6 H  s                 40     -0.544289  7 H  s          
+    23      0.504412  3 O  s                  9     -0.435974  2 C  px         
+     2     -0.427269  1 H  s                 25      0.394253  3 O  py         
+    20      0.374363  3 O  px                 1      0.282955  1 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 8.913500D-01
+ Vector   21  Occ=0.000000D+00  E= 8.911444D-01
               MO Center=  1.2D-02,  2.1D-01, -4.8D-09, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.459967  2 C  px                 2      1.321478  1 H  s          
-    24     -0.868870  3 O  px                 5     -0.700142  2 C  px         
-    34     -0.679898  4 H  s                 36     -0.679898  5 H  s          
-    20      0.636288  3 O  px                 1     -0.389735  1 H  s          
-    33      0.341284  4 H  s                 35      0.341284  5 H  s          
-
- Vector   22  Occ=0.000000D+00  E= 9.230594D-01
-              MO Center= -1.3D-01,  5.6D-01, -5.1D-08, r^2= 2.2D+00
+     9      1.459915  2 C  px                 2      1.320942  1 H  s          
+    24     -0.869836  3 O  px                 5     -0.699732  2 C  px         
+    34     -0.679238  4 H  s                 36     -0.679238  5 H  s          
+    20      0.636856  3 O  px                 1     -0.389308  1 H  s          
+    33      0.340692  4 H  s                 35      0.340692  5 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 9.228723D-01
+              MO Center= -1.3D-01,  5.6D-01, -5.0D-08, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.785385  1 H  s                 23     -0.687874  3 O  s          
-     2     -0.664547  1 H  s                 33      0.546717  4 H  s          
-    35      0.546717  5 H  s                 25     -0.422464  3 O  py         
-    19      0.420308  3 O  s                 21      0.392461  3 O  py         
-     6     -0.379714  2 C  py                 9     -0.240138  2 C  px         
+     1      0.784602  1 H  s                 23     -0.686901  3 O  s          
+     2     -0.663263  1 H  s                 33      0.547155  4 H  s          
+    35      0.547155  5 H  s                 25     -0.423599  3 O  py         
+    19      0.419720  3 O  s                 21      0.393407  3 O  py         
+     6     -0.379711  2 C  py                 9     -0.240321  2 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 9.393824D-01
+ Vector   23  Occ=0.000000D+00  E= 9.392657D-01
               MO Center=  2.0D-01,  2.9D-01,  5.4D-08, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.082168  4 H  s                 36     -1.082168  5 H  s          
-    11     -0.793239  2 C  pz                38      0.645849  6 H  s          
-    40     -0.645849  7 H  s                 33     -0.613060  4 H  s          
-    35      0.613060  5 H  s                  7      0.576393  2 C  pz         
-    26      0.477635  3 O  pz                22     -0.472499  3 O  pz         
-
- Vector   24  Occ=0.000000D+00  E= 9.647830D-01
-              MO Center=  1.7D-01, -8.5D-02,  2.0D-08, r^2= 2.8D+00
+    34      1.082702  4 H  s                 36     -1.082702  5 H  s          
+    11     -0.794220  2 C  pz                38      0.645987  6 H  s          
+    40     -0.645987  7 H  s                 33     -0.612983  4 H  s          
+    35      0.612983  5 H  s                  7      0.576432  2 C  pz         
+    26      0.478955  3 O  pz                22     -0.472938  3 O  pz         
+
+ Vector   24  Occ=0.000000D+00  E= 9.646066D-01
+              MO Center=  1.7D-01, -8.4D-02,  2.0D-08, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.116376  2 C  s                 23      0.996235  3 O  s          
-    34     -0.707709  4 H  s                 36     -0.707708  5 H  s          
-    24      0.577762  3 O  px                19     -0.540887  3 O  s          
-     2      0.471583  1 H  s                 25     -0.470156  3 O  py         
-     1     -0.462712  1 H  s                  4     -0.457178  2 C  s          
-
- Vector   25  Occ=0.000000D+00  E= 1.034645D+00
-              MO Center= -3.2D-02,  6.9D-01, -2.3D-09, r^2= 2.7D+00
+     8      1.112660  2 C  s                 23      0.995940  3 O  s          
+    34     -0.707203  4 H  s                 36     -0.707202  5 H  s          
+    24      0.576996  3 O  px                19     -0.540763  3 O  s          
+     2      0.475384  1 H  s                 25     -0.470485  3 O  py         
+     1     -0.464461  1 H  s                  4     -0.455363  2 C  s          
+
+ Vector   25  Occ=0.000000D+00  E= 1.034496D+00
+              MO Center= -3.2D-02,  6.9D-01, -2.2D-09, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      4.048112  2 C  s                  4     -1.763002  2 C  s          
-     2     -1.247881  1 H  s                 34     -1.142254  4 H  s          
-    36     -1.142255  5 H  s                 10      0.564527  2 C  py         
-    21     -0.407942  3 O  py                25      0.394398  3 O  py         
-    15     -0.224269  2 C  dyy                1      0.207714  1 H  s          
+     8      4.047731  2 C  s                  4     -1.762961  2 C  s          
+     2     -1.247863  1 H  s                 34     -1.143166  4 H  s          
+    36     -1.143166  5 H  s                 10      0.565403  2 C  py         
+    21     -0.407518  3 O  py                25      0.394397  3 O  py         
+    15     -0.224335  2 C  dyy                1      0.208077  1 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.079816D+00
+ Vector   26  Occ=0.000000D+00  E= 1.079437D+00
               MO Center=  1.3D-01, -3.0D-01, -2.4D-08, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.560946  3 O  pz                22     -0.856814  3 O  pz         
-    38      0.694199  6 H  s                 40     -0.694199  7 H  s          
-    34     -0.421752  4 H  s                 36      0.421752  5 H  s          
-     7     -0.331634  2 C  pz                14      0.316581  2 C  dxz        
-    33      0.299724  4 H  s                 35     -0.299724  5 H  s          
+    26      1.560650  3 O  pz                22     -0.856592  3 O  pz         
+    38      0.694178  6 H  s                 40     -0.694178  7 H  s          
+    34     -0.422781  4 H  s                 36      0.422781  5 H  s          
+     7     -0.332082  2 C  pz                14      0.316770  2 C  dxz        
+    33      0.300241  4 H  s                 35     -0.300241  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.100044D+00
+ Vector   27  Occ=0.000000D+00  E= 1.099644D+00
               MO Center= -2.3D-01, -7.7D-01,  9.9D-09, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.041476  2 C  s                 23      1.509004  3 O  s          
-    25     -1.465309  3 O  py                24     -0.778330  3 O  px         
-    38     -0.778705  6 H  s                 40     -0.778705  7 H  s          
-    19     -0.756159  3 O  s                  4     -0.669022  2 C  s          
-    21      0.566602  3 O  py                 2     -0.561293  1 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 1.433890D+00
-              MO Center= -3.6D-03,  3.5D-02,  6.5D-10, r^2= 1.8D+00
+     8      2.042342  2 C  s                 23      1.510325  3 O  s          
+    25     -1.464739  3 O  py                24     -0.778113  3 O  px         
+    38     -0.778967  6 H  s                 40     -0.778967  7 H  s          
+    19     -0.756729  3 O  s                  4     -0.669504  2 C  s          
+    21      0.566332  3 O  py                 2     -0.562339  1 H  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.433607D+00
+              MO Center= -3.4D-03,  3.5D-02,  6.5D-10, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.244596  2 C  s                 23     -2.990108  3 O  s          
-    19      1.027287  3 O  s                 25     -1.016023  3 O  py         
-     4     -0.967745  2 C  s                 10     -0.789006  2 C  py         
-    28      0.713703  3 O  dxy               13     -0.628633  2 C  dxy        
-    30      0.498605  3 O  dyy               34     -0.467410  4 H  s          
+     8      3.246421  2 C  s                 23     -2.991106  3 O  s          
+    19      1.027584  3 O  s                 25     -1.016114  3 O  py         
+     4     -0.968385  2 C  s                 10     -0.789203  2 C  py         
+    28      0.713564  3 O  dxy               13     -0.628159  2 C  dxy        
+    30      0.498666  3 O  dyy               34     -0.467825  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.523454D+00
+ Vector   29  Occ=0.000000D+00  E= 1.523140D+00
               MO Center=  3.2D-02, -1.4D-01, -2.5D-10, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.440701  3 O  s                  8     -1.999978  2 C  s          
-    19     -0.866254  3 O  s                 13     -0.801229  2 C  dxy        
-    28      0.750294  3 O  dxy               25      0.597749  3 O  py         
-    32     -0.566522  3 O  dzz                4      0.544415  2 C  s          
-    10      0.526662  2 C  py                30     -0.346988  3 O  dyy        
+    23      2.439749  3 O  s                  8     -1.999624  2 C  s          
+    19     -0.865858  3 O  s                 13     -0.801486  2 C  dxy        
+    28      0.750525  3 O  dxy               25      0.597551  3 O  py         
+    32     -0.566358  3 O  dzz                4      0.544387  2 C  s          
+    10      0.526529  2 C  py                30     -0.346849  3 O  dyy        
 
- Vector   30  Occ=0.000000D+00  E= 1.547183D+00
+ Vector   30  Occ=0.000000D+00  E= 1.546861D+00
               MO Center=  1.0D-01, -2.6D-01,  2.4D-10, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.950102  3 O  dyz               16      0.936735  2 C  dyz        
-    29      0.904486  3 O  dxz               26      0.468986  3 O  pz         
-    14     -0.267676  2 C  dxz               37      0.175950  6 H  s          
-    39     -0.175950  7 H  s                 38      0.119301  6 H  s          
-    40     -0.119301  7 H  s                 22     -0.111260  3 O  pz         
+    31     -0.950254  3 O  dyz               16      0.936583  2 C  dyz        
+    29      0.904538  3 O  dxz               26      0.468758  3 O  pz         
+    14     -0.267646  2 C  dxz               37      0.175893  6 H  s          
+    39     -0.175893  7 H  s                 38      0.119278  6 H  s          
+    40     -0.119278  7 H  s                 22     -0.111166  3 O  pz         
 
- Vector   31  Occ=0.000000D+00  E= 1.908989D+00
+ Vector   31  Occ=0.000000D+00  E= 1.908710D+00
               MO Center= -1.4D-03,  1.8D-01,  3.1D-10, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.272870  3 O  s                  8     -0.873889  2 C  s          
-    19     -0.681486  3 O  s                 27     -0.625773  3 O  dxx        
-    15      0.599341  2 C  dyy               25      0.488636  3 O  py         
-    12     -0.446049  2 C  dxx                1      0.408443  1 H  s          
-    30      0.354210  3 O  dyy               21     -0.341643  3 O  py         
+    23      1.273568  3 O  s                  8     -0.874333  2 C  s          
+    19     -0.681635  3 O  s                 27     -0.626100  3 O  dxx        
+    15      0.599081  2 C  dyy               25      0.488653  3 O  py         
+    12     -0.445984  2 C  dxx                1      0.408455  1 H  s          
+    30      0.354201  3 O  dyy               21     -0.341568  3 O  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.029888D+00
+ Vector   32  Occ=0.000000D+00  E= 2.029581D+00
               MO Center=  3.4D-02,  2.1D-02, -1.9D-09, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.292951  3 O  s                 13     -0.706293  2 C  dxy        
-    24     -0.660090  3 O  px                 9      0.654585  2 C  px         
-    17      0.613649  2 C  dzz               28     -0.591690  3 O  dxy        
-    32      0.502797  3 O  dzz               37     -0.485953  6 H  s          
-    39     -0.485953  7 H  s                 27     -0.468580  3 O  dxx        
+    23      1.292585  3 O  s                 13     -0.706244  2 C  dxy        
+    24     -0.660048  3 O  px                 9      0.654380  2 C  px         
+    17      0.613527  2 C  dzz               28     -0.591198  3 O  dxy        
+    32      0.503068  3 O  dzz               37     -0.486076  6 H  s          
+    39     -0.486076  7 H  s                 27     -0.468589  3 O  dxx        
 
- Vector   33  Occ=0.000000D+00  E= 2.046917D+00
+ Vector   33  Occ=0.000000D+00  E= 2.046617D+00
               MO Center= -1.0D-02,  1.9D-01,  1.3D-09, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.230985  2 C  dyz               26      0.872024  3 O  pz         
-    29     -0.847505  3 O  dxz               14     -0.803732  2 C  dxz        
-    31      0.772504  3 O  dyz               11     -0.701115  2 C  pz         
-    37      0.316686  6 H  s                 39     -0.316686  7 H  s          
-    33      0.212574  4 H  s                 35     -0.212574  5 H  s          
+    16      1.231322  2 C  dyz               26      0.871982  3 O  pz         
+    29     -0.847558  3 O  dxz               14     -0.803408  2 C  dxz        
+    31      0.772326  3 O  dyz               11     -0.701035  2 C  pz         
+    37      0.316726  6 H  s                 39     -0.316726  7 H  s          
+    33      0.212407  4 H  s                 35     -0.212407  5 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.258461D+00
+ Vector   34  Occ=0.000000D+00  E= 2.258117D+00
               MO Center=  1.3D-02, -3.3D-01,  1.5D-09, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.841261  3 O  s                 28      1.160220  3 O  dxy        
-     8     -0.942970  2 C  s                 27     -0.665163  3 O  dxx        
-    37     -0.614287  6 H  s                 39     -0.614287  7 H  s          
-    19     -0.585746  3 O  s                 12      0.560884  2 C  dxx        
-    32      0.480771  3 O  dzz               10      0.388237  2 C  py         
+    23      1.841724  3 O  s                 28      1.164039  3 O  dxy        
+     8     -0.943542  2 C  s                 27     -0.664894  3 O  dxx        
+    37     -0.614645  6 H  s                 39     -0.614645  7 H  s          
+    19     -0.585822  3 O  s                 12      0.558153  2 C  dxx        
+    32      0.480591  3 O  dzz               10      0.388371  2 C  py         
 
- Vector   35  Occ=0.000000D+00  E= 2.266617D+00
+ Vector   35  Occ=0.000000D+00  E= 2.266449D+00
               MO Center=  1.2D-01,  8.0D-01,  1.6D-08, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.693819  2 C  dxz               16      0.933788  2 C  dyz        
-    33     -0.686514  4 H  s                 35      0.686514  5 H  s          
-    11      0.457114  2 C  pz                31      0.305174  3 O  dyz        
-    29     -0.179371  3 O  dxz                7      0.151507  2 C  pz         
-    34      0.077838  4 H  s                 36     -0.077838  5 H  s          
-
- Vector   36  Occ=0.000000D+00  E= 2.268575D+00
-              MO Center= -1.4D-02,  6.2D-01, -1.7D-08, r^2= 1.2D+00
+    14      1.693974  2 C  dxz               16      0.933544  2 C  dyz        
+    33     -0.686582  4 H  s                 35      0.686582  5 H  s          
+    11      0.457241  2 C  pz                31      0.304972  3 O  dyz        
+    29     -0.179185  3 O  dxz                7      0.151543  2 C  pz         
+    34      0.077811  4 H  s                 36     -0.077811  5 H  s          
+
+ Vector   36  Occ=0.000000D+00  E= 2.268402D+00
+              MO Center= -1.4D-02,  6.3D-01, -1.7D-08, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.319188  2 C  dxy               28      0.770305  3 O  dxy        
-     1      0.697206  1 H  s                 17      0.672627  2 C  dzz        
-    12     -0.610344  2 C  dxx               33     -0.315909  4 H  s          
-    35     -0.315909  5 H  s                 23      0.281200  3 O  s          
-     9      0.275990  2 C  px                 8     -0.195998  2 C  s          
+    13      1.318061  2 C  dxy               28      0.764823  3 O  dxy        
+     1      0.698726  1 H  s                 17      0.674187  2 C  dzz        
+    12     -0.612943  2 C  dxx               33     -0.316809  4 H  s          
+    35     -0.316809  5 H  s                  9      0.277649  2 C  px         
+    23      0.272774  3 O  s                  8     -0.191747  2 C  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.516352D+00
+ Vector   37  Occ=0.000000D+00  E= 2.515962D+00
               MO Center= -1.1D-02, -7.6D-01,  3.0D-10, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.534898  3 O  dyz               29      1.508355  3 O  dxz        
-    37     -0.936673  6 H  s                 39      0.936673  7 H  s          
-    26     -0.930795  3 O  pz                14     -0.187778  2 C  dxz        
-    16      0.183841  2 C  dyz               11      0.173371  2 C  pz         
-    22      0.061225  3 O  pz                34     -0.058988  4 H  s          
+    31      1.534934  3 O  dyz               29      1.508314  3 O  dxz        
+    37     -0.936651  6 H  s                 39      0.936651  7 H  s          
+    26     -0.930716  3 O  pz                14     -0.187828  2 C  dxz        
+    16      0.183948  2 C  dyz               11      0.173358  2 C  pz         
+    22      0.061201  3 O  pz                34     -0.058982  4 H  s          
 
- Vector   38  Occ=0.000000D+00  E= 2.695712D+00
+ Vector   38  Occ=0.000000D+00  E= 2.695417D+00
               MO Center=  3.5D-02,  3.1D-02,  1.1D-10, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -1.877338  3 O  s                  8      1.783842  2 C  s          
-    25     -1.460882  3 O  py                15      0.932371  2 C  dyy        
-    30     -0.916815  3 O  dyy               10     -0.862395  2 C  py         
-    32      0.779634  3 O  dzz                6     -0.583287  2 C  py         
-    17     -0.578432  2 C  dzz               27      0.564997  3 O  dxx        
-
- Vector   39  Occ=0.000000D+00  E= 3.680356D+00
-              MO Center=  3.3D-02, -6.7D-01,  1.9D-11, r^2= 1.2D+00
+    23     -1.877586  3 O  s                  8      1.783953  2 C  s          
+    25     -1.460872  3 O  py                15      0.932518  2 C  dyy        
+    30     -0.916715  3 O  dyy               10     -0.862495  2 C  py         
+    32      0.779596  3 O  dzz                6     -0.583255  2 C  py         
+    17     -0.578425  2 C  dzz               27      0.565050  3 O  dxx        
+
+ Vector   39  Occ=0.000000D+00  E= 3.680005D+00
+              MO Center=  3.3D-02, -6.7D-01,  1.8D-11, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      4.776748  3 O  s                 27     -1.772577  3 O  dxx        
-    32     -1.721733  3 O  dzz               30     -1.538561  3 O  dyy        
-     8     -0.770626  2 C  s                  4      0.746072  2 C  s          
-    18     -0.505856  3 O  s                 38     -0.503504  6 H  s          
-    40     -0.503504  7 H  s                 10      0.453443  2 C  py         
-
- Vector   40  Occ=0.000000D+00  E= 4.224639D+00
-              MO Center=  4.0D-02,  7.4D-01, -1.8D-12, r^2= 9.7D-01
+    23      4.776805  3 O  s                 27     -1.772589  3 O  dxx        
+    32     -1.721738  3 O  dzz               30     -1.538618  3 O  dyy        
+     8     -0.770731  2 C  s                  4      0.745902  2 C  s          
+    18     -0.505863  3 O  s                 38     -0.503540  6 H  s          
+    40     -0.503540  7 H  s                 10      0.453436  2 C  py         
+
+ Vector   40  Occ=0.000000D+00  E= 4.224468D+00
+              MO Center=  4.0D-02,  7.4D-01, -1.2D-12, r^2= 9.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      2.855383  2 C  s                  8      2.415646  2 C  s          
-    15     -1.959385  2 C  dyy               12     -1.822840  2 C  dxx        
-    17     -1.815267  2 C  dzz               23     -1.331347  3 O  s          
-    30      0.668618  3 O  dyy               34     -0.537283  4 H  s          
-    36     -0.537283  5 H  s                  2     -0.517155  1 H  s          
+     4      2.855412  2 C  s                  8      2.415712  2 C  s          
+    15     -1.959388  2 C  dyy               12     -1.822881  2 C  dxx        
+    17     -1.815295  2 C  dzz               23     -1.331122  3 O  s          
+    30      0.668507  3 O  dyy               34     -0.537321  4 H  s          
+    36     -0.537321  5 H  s                  2     -0.517170  1 H  s          
 
 
  center of mass
@@ -984,22 +984,22 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -9.000000     -9.000000     19.000000
 
-     1   1 0 0     -0.686512     -0.343252     -0.343252     -0.000008
-     1   0 1 0     -0.719914     -0.359954     -0.359954     -0.000006
+     1   1 0 0     -0.685671     -0.342832     -0.342832     -0.000008
+     1   0 1 0     -0.718725     -0.359360     -0.359360     -0.000006
      1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
 
-     2   2 0 0     -8.441488     -7.706892     -7.706892      6.972295
-     2   1 1 0      1.779428     -0.683531     -0.683531      3.146490
+     2   2 0 0     -8.439497     -7.705896     -7.705896      6.972295
+     2   1 1 0      1.779873     -0.683309     -0.683309      3.146490
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -4.298290    -27.499360    -27.499360     50.700430
+     2   0 2 0     -4.295362    -27.497896    -27.497896     50.700430
      2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -6.091214     -8.253330     -8.253330     10.415445
+     2   0 0 2     -6.089441     -8.252443     -8.252443     10.415445
 
 
  Parallel integral file used       8 records with       0 large values
 
 
- Task  times  cpu:        4.1s     wall:        4.2s
+ Task  times  cpu:        3.7s     wall:        3.7s
 
 
                                 NWChem Input Module
@@ -1016,10 +1016,10 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  263      263     1.76e+04  500     9448        0        0      981     
-number of processes/call 1.06e+00 1.58e+00 1.04e+00 0.00e+00 0.00e+00
-bytes total:             1.01e+07 1.88e+06 4.50e+06 0.00e+00 0.00e+00 7.85e+03
-bytes remote:            1.57e+06 3.05e+05 7.47e+05 0.00e+00 0.00e+00 0.00e+00
+calls:  230      230     9270      619     6836        0        0      408     
+number of processes/call -5.12e+14 -1.46e+16 5.05e+04 0.00e+00 0.00e+00
+bytes total:             7.44e+06 1.74e+06 3.67e+06 0.00e+00 0.00e+00 3.26e+03
+bytes remote:            2.25e+06 3.10e+05 1.31e+06 0.00e+00 0.00e+00 0.00e+00
 Max memory consumed for GA by this process: 303104 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
@@ -1030,11 +1030,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        25	        51
+	maximum number of blocks	        25	        53
 	current total bytes		         0	         0
-	maximum total bytes		   3518960	  22512120
-	maximum total K-bytes		      3519	     22513
-	maximum total M-bytes		         4	        23
+	maximum total bytes		   4043264	  22512104
+	maximum total K-bytes		      4044	     22513
+	maximum total M-bytes		         5	        23
 
 
                                      CITATION
@@ -1042,33 +1042,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
-       M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
-      R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
-      R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
-            J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        4.1s     wall:        4.2s
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        3.8s     wall:        3.8s
diff --git a/QA/tests/CH3OH2pWat_SMD_M062X_opt/CH3OH2pWat_SMD_M062X_opt.out b/QA/tests/CH3OH2pWat_SMD_M062X_opt/CH3OH2pWat_SMD_M062X_opt.out
index eed8d2cbf86..6fea045ae76 100644
--- a/QA/tests/CH3OH2pWat_SMD_M062X_opt/CH3OH2pWat_SMD_M062X_opt.out
+++ b/QA/tests/CH3OH2pWat_SMD_M062X_opt/CH3OH2pWat_SMD_M062X_opt.out
@@ -1,4 +1,4 @@
- argument  1 = CH3OH2pWat_SMD_M062X_opt.nw
+ argument  1 = ./CH3OH2pWat_SMD_M062X_opt.nw
 
 
 
@@ -52,15 +52,15 @@ task dft optimize
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2017
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -85,16 +85,17 @@ task dft optimize
            Job information
            ---------------
 
-    hostname        = kohn
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Sep 20 11:52:54 2017
-
-    compiled        = Wed_Sep_20_10:10:43_2017
-    source          = /home/niri/nwchem/nwchem-6.8
-    nwchem branch   = 6.8
-    nwchem revision = 29444
-    ga revision     = N/A
-    input           = CH3OH2pWat_SMD_M062X_opt.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:56:59 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./CH3OH2pWat_SMD_M062X_opt.nw
     prefix          = CH3OH2pWat_SMD_M062X_opt_dat.
     data base       = ./CH3OH2pWat_SMD_M062X_opt_dat.db
     status          = startup
@@ -138,6 +139,8 @@ task dft optimize
           ------
           auto-z
           ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
 
                              Geometry "geometry" -> ""
@@ -252,9 +255,6 @@ task dft optimize
 
 
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-6.8/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -273,6 +273,7 @@ task dft optimize
                            ----------------------------
 
 
+  no constraints, skipping    0.0000000000000000     
  maximum gradient threshold         (gmax) =   0.000450
  rms gradient threshold             (grms) =   0.000300
  maximum cartesian step threshold   (xmax) =   0.001800
@@ -280,7 +281,7 @@ task dft optimize
  fixed trust radius                (trust) =   0.300000
  maximum step size to saddle      (sadstp) =   0.100000
  energy precision                  (eprec) =   5.0D-06
- maximum number of steps          (nptopt) =   20
+ maximum number of steps          (nptopt) =   40
  initial hessian option           (inhess) =    0
  line search option               (linopt) =    1
  hessian update option            (modupd) =    1
@@ -452,21 +453,6 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
@@ -493,6 +479,21 @@ task dft optimize
  number of -cosmo- surface points =      414
  molecular surface =     66.228 angstrom**2
  molecular volume  =     31.863 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -512,7 +513,7 @@ task dft optimize
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -552,7 +553,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -580,68 +581,68 @@ task dft optimize
  HOMO         =      -0.827115
  LUMO         =      -0.334191
 
-   Time after variat. SCF:      0.1
-   Time prior to 1st pass:      0.1
+   Time after variat. SCF:      0.2
+   Time prior to 1st pass:      0.2
 
  Integral file          = ./CH3OH2pWat_SMD_M062X_opt_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   = 143629
+ Max. records in memory =      5        Max. records in file   = 120028
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 3.197D+04 #integrals = 2.605D+05 #direct =  0.0% #cached =100.0%
 
 
-File balance: exchanges=     0  moved=     0  time=   0.0
+File balance: exchanges=     4  moved=     0  time=   0.0
 
 
  Grid_pts file          = ./CH3OH2pWat_SMD_M062X_opt_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     14        Max. recs in file   =    765967
+ Max. records in memory =     14        Max. recs in file   =    640101
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12668948
+           Heap Space remaining (MW):       12.60            12603412
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.8186052425 -1.61D+02  2.34D-02  1.56D+00     0.4
- d= 0,ls=0.0,diis     2   -115.8227436855 -4.14D-03  1.24D-02  1.48D+00     0.6
- d= 0,ls=0.0,diis     3   -115.9521090640 -1.29D-01  1.51D-03  1.29D-02     0.8
- d= 0,ls=0.0,diis     4   -115.9532159803 -1.11D-03  5.08D-04  1.49D-03     1.0
- d= 0,ls=0.0,diis     5   -115.9533899431 -1.74D-04  5.06D-05  8.95D-06     1.2
+ d= 0,ls=0.0,diis     1   -115.8186052425 -1.61D+02  2.34D-02  1.56D+00     0.6
+ d= 0,ls=0.0,diis     2   -115.8227437286 -4.14D-03  1.24D-02  1.48D+00     0.8
+ d= 0,ls=0.0,diis     3   -115.9521090614 -1.29D-01  1.51D-03  1.29D-02     1.0
+ d= 0,ls=0.0,diis     4   -115.9532159801 -1.11D-03  5.08D-04  1.49D-03     1.2
+ d= 0,ls=0.0,diis     5   -115.9533899431 -1.74D-04  5.06D-05  8.95D-06     1.4
   Resetting Diis
- d= 0,ls=0.0,diis     6   -115.9533911913 -1.25D-06  9.84D-06  3.47D-07     1.4
- d= 0,ls=0.0,diis     7   -115.9533912332 -4.18D-08  2.06D-06  5.93D-09     1.6
+ d= 0,ls=0.0,diis     6   -115.9533911913 -1.25D-06  9.84D-06  3.47D-07     1.7
+ d= 0,ls=0.0,diis     7   -115.9533912332 -4.18D-08  2.06D-06  5.93D-09     1.9
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667260
+           Heap Space remaining (MW):       12.60            12601724
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -116.0780163900 -1.25D-01  2.87D-03  5.81D-03     2.0
- d= 0,ls=0.0,diis     2   -116.0794007637 -1.38D-03  6.36D-04  3.32D-04     2.4
- d= 0,ls=0.0,diis     3   -116.0794659062 -6.51D-05  2.11D-04  5.79D-05     2.9
- d= 0,ls=0.0,diis     4   -116.0794675684 -1.66D-06  6.28D-05  2.31D-05     3.3
- d= 0,ls=0.0,diis     5   -116.0794696571 -2.09D-06  1.39D-05  2.55D-07     3.7
- d= 0,ls=0.0,diis     6   -116.0794697849 -1.28D-07  2.93D-06  4.39D-08     4.2
-
-
-         Total DFT energy =     -116.079469784878
-      One electron energy =     -237.282667167455
-           Coulomb energy =       95.660002313609
-    Exchange-Corr. energy =      -15.482015536045
+ d= 0,ls=0.0,diis     1   -116.0778955218 -1.25D-01  2.84D-03  5.73D-03     2.2
+ d= 0,ls=0.0,diis     2   -116.0792568615 -1.36D-03  6.28D-04  3.23D-04     2.4
+ d= 0,ls=0.0,diis     3   -116.0793195873 -6.27D-05  2.08D-04  5.37D-05     2.7
+ d= 0,ls=0.0,diis     4   -116.0793208333 -1.25D-06  6.07D-05  2.23D-05     3.0
+ d= 0,ls=0.0,diis     5   -116.0793227694 -1.94D-06  1.36D-05  2.40D-07     3.3
+ d= 0,ls=0.0,diis     6   -116.0793228449 -7.55D-08  2.71D-06  3.67D-08     3.6
+
+
+         Total DFT energy =     -116.079322844858
+      One electron energy =     -237.291380869382
+           Coulomb energy =       95.662077947095
+    Exchange-Corr. energy =      -15.482160134065
  Nuclear repulsion energy =       45.477810352357
 
-             COSMO energy =       -4.452599747344
+             COSMO energy =       -4.445670140863
 
- Numeric. integr. density =       18.000001026855
+ Numeric. integr. density =       18.000001026983
 
-     Total iterative time =      4.1s
+     Total iterative time =      3.4s
 
 
                                 COSMO-SMD solvation results
@@ -650,408 +651,408 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
              internal energy in gas <Psi(g)|H|Psi(g)> =      -115.953391233185
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.951603039618
-                               delta internal energy  =         0.001788193567 (    1.12 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.084769980437
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.133166940819 (  -83.56 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -116.079469784878
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.951630872495
+                               delta internal energy  =         0.001760360690 (    1.10 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.084623040417
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.132992167921 (  -83.45 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -116.079322844858
                        G(SMD-CDS) energy contribution =         0.005300195559 (    3.33 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.126078551693 (  -79.12 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.125931611673 (  -79.02 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.977783D+01
+ Vector    1  Occ=2.000000D+00  E=-1.977815D+01
               MO Center=  3.8D-02, -7.3D-01, -4.7D-12, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     18      0.993939  3 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.063283D+01
+ Vector    2  Occ=2.000000D+00  E=-1.063297D+01
               MO Center=  3.8D-02,  8.0D-01, -1.8D-12, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.993997  2 C  s                  4      0.041102  2 C  s          
+     3      0.993997  2 C  s                  4      0.041103  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.263637D+00
+ Vector    3  Occ=2.000000D+00  E=-1.264023D+00
               MO Center= -5.7D-02, -7.0D-01,  1.4D-10, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.483582  3 O  s                 23      0.443987  3 O  s          
-    18     -0.210366  3 O  s                 37      0.107107  6 H  s          
-    39      0.107107  7 H  s                  4      0.079828  2 C  s          
-     6     -0.066029  2 C  py                20     -0.064673  3 O  px         
-     3     -0.043640  2 C  s                 24     -0.032272  3 O  px         
+    19      0.483536  3 O  s                 23      0.444091  3 O  s          
+    18     -0.210368  3 O  s                 37      0.107091  6 H  s          
+    39      0.107091  7 H  s                  4      0.079792  2 C  s          
+     6     -0.066004  2 C  py                20     -0.064715  3 O  px         
+     3     -0.043626  2 C  s                 24     -0.032353  3 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-8.403843D-01
+ Vector    4  Occ=2.000000D+00  E=-8.406136D-01
               MO Center=  3.7D-02,  4.1D-01, -2.6D-09, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.361764  2 C  s                  8      0.321575  2 C  s          
-    21      0.270189  3 O  py                 3     -0.181203  2 C  s          
-    25      0.150156  3 O  py                33      0.123180  4 H  s          
-    35      0.123180  5 H  s                  1      0.116597  1 H  s          
-    23     -0.097539  3 O  s                 19     -0.080594  3 O  s          
+     4      0.361691  2 C  s                  8      0.321620  2 C  s          
+    21      0.270361  3 O  py                 3     -0.181187  2 C  s          
+    25      0.150309  3 O  py                33      0.123132  4 H  s          
+    35      0.123132  5 H  s                  1      0.116551  1 H  s          
+    23     -0.097496  3 O  s                 19     -0.080532  3 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-7.205622D-01
-              MO Center= -6.7D-02, -7.5D-01, -8.0D-10, r^2= 8.5D-01
+ Vector    5  Occ=2.000000D+00  E=-7.209723D-01
+              MO Center= -6.7D-02, -7.5D-01, -8.1D-10, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.538579  3 O  pz                26      0.317650  3 O  pz         
-    37     -0.205401  6 H  s                 39      0.205401  7 H  s          
-     7      0.104013  2 C  pz                29     -0.051996  3 O  dxz        
-    11      0.045055  2 C  pz                38     -0.042815  6 H  s          
-    40      0.042815  7 H  s                 33      0.038578  4 H  s          
+    22      0.538559  3 O  pz                26      0.317810  3 O  pz         
+    37     -0.205367  6 H  s                 39      0.205367  7 H  s          
+     7      0.103918  2 C  pz                29     -0.052027  3 O  dxz        
+    11      0.045063  2 C  pz                38     -0.042744  6 H  s          
+    40      0.042744  7 H  s                 33      0.038526  4 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-6.194843D-01
-              MO Center= -9.2D-02,  4.8D-02,  3.7D-09, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-6.197357D-01
+              MO Center= -9.1D-02,  4.9D-02,  3.7D-09, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.362629  3 O  py                20      0.300170  3 O  px         
-     6     -0.262398  2 C  py                25      0.232918  3 O  py         
-     8     -0.194020  2 C  s                 24      0.193545  3 O  px         
-    23      0.159487  3 O  s                  1     -0.154161  1 H  s          
-     4     -0.122832  2 C  s                  5      0.119836  2 C  px         
+    21      0.362617  3 O  py                20      0.300165  3 O  px         
+     6     -0.262375  2 C  py                25      0.233017  3 O  py         
+     8     -0.194401  2 C  s                 24      0.193570  3 O  px         
+    23      0.159556  3 O  s                  1     -0.154108  1 H  s          
+     4     -0.122950  2 C  s                  5      0.119691  2 C  px         
 
- Vector    7  Occ=2.000000D+00  E=-5.671539D-01
-              MO Center=  1.2D-01,  2.5D-02,  6.3D-09, r^2= 1.5D+00
+ Vector    7  Occ=2.000000D+00  E=-5.674221D-01
+              MO Center=  1.2D-01,  2.4D-02,  6.3D-09, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.362328  3 O  px                21     -0.302821  3 O  py         
-     5      0.290957  2 C  px                24      0.248993  3 O  px         
-    25     -0.207622  3 O  py                 6      0.164847  2 C  py         
-     9      0.139597  2 C  px                33      0.122502  4 H  s          
-    35      0.122502  5 H  s                  1     -0.099305  1 H  s          
+    20      0.362753  3 O  px                21     -0.302773  3 O  py         
+     5      0.290714  2 C  px                24      0.249328  3 O  px         
+    25     -0.207672  3 O  py                 6      0.164753  2 C  py         
+     9      0.139465  2 C  px                33      0.122417  4 H  s          
+    35      0.122417  5 H  s                  1     -0.099122  1 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-5.008686D-01
-              MO Center=  2.6D-01,  8.3D-01, -8.3D-09, r^2= 1.3D+00
+ Vector    8  Occ=2.000000D+00  E=-5.010444D-01
+              MO Center=  2.6D-01,  8.3D-01, -8.4D-09, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.471702  2 C  pz                33      0.236622  4 H  s          
-    35     -0.236622  5 H  s                 11      0.230901  2 C  pz         
-    34      0.151532  4 H  s                 36     -0.151532  5 H  s          
-    22     -0.140090  3 O  pz                26     -0.088672  3 O  pz         
-    37      0.070576  6 H  s                 39     -0.070576  7 H  s          
+     7      0.471752  2 C  pz                33      0.236591  4 H  s          
+    35     -0.236591  5 H  s                 11      0.231252  2 C  pz         
+    34      0.151214  4 H  s                 36     -0.151214  5 H  s          
+    22     -0.140026  3 O  pz                26     -0.088646  3 O  pz         
+    37      0.070565  6 H  s                 39     -0.070565  7 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.647655D-01
-              MO Center= -1.0D-01,  2.5D-01,  2.0D-09, r^2= 1.7D+00
+ Vector    9  Occ=2.000000D+00  E=-4.649689D-01
+              MO Center= -1.0D-01,  2.5D-01,  1.9D-09, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.428047  3 O  px                 5     -0.365363  2 C  px         
-    24      0.321723  3 O  px                 1      0.237056  1 H  s          
-     9     -0.174042  2 C  px                 2      0.166893  1 H  s          
-    23      0.115152  3 O  s                 21     -0.109348  3 O  py         
-    33     -0.108145  4 H  s                 35     -0.108145  5 H  s          
+    20      0.427704  3 O  px                 5     -0.365682  2 C  px         
+    24      0.321472  3 O  px                 1      0.237164  1 H  s          
+     9     -0.174316  2 C  px                 2      0.166735  1 H  s          
+    23      0.114888  3 O  s                 21     -0.109213  3 O  py         
+    33     -0.108225  4 H  s                 35     -0.108225  5 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 6.080827D-02
-              MO Center= -2.6D-01, -4.4D-01,  3.0D-09, r^2= 3.0D+00
+ Vector   10  Occ=0.000000D+00  E= 6.052980D-02
+              MO Center= -2.6D-01, -4.4D-01,  1.8D-09, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.298483  3 O  s                 38     -0.646553  6 H  s          
-    40     -0.646553  7 H  s                 10      0.612101  2 C  py         
-     6      0.326622  2 C  py                24     -0.213590  3 O  px         
-    19      0.193320  3 O  s                 34     -0.151322  4 H  s          
-    36     -0.151322  5 H  s                  2     -0.148366  1 H  s          
+    23      1.298102  3 O  s                 38     -0.646712  6 H  s          
+    40     -0.646712  7 H  s                 10      0.611751  2 C  py         
+     6      0.326469  2 C  py                24     -0.213623  3 O  px         
+    19      0.193466  3 O  s                 34     -0.151459  4 H  s          
+    36     -0.151459  5 H  s                  2     -0.147674  1 H  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.499660D-01
-              MO Center= -9.7D-02,  4.6D-01,  7.0D-10, r^2= 3.2D+00
+ Vector   11  Occ=0.000000D+00  E= 1.498015D-01
+              MO Center= -9.8D-02,  4.5D-01, -6.1D-09, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.865802  2 C  s                  2     -0.698057  1 H  s          
-    25     -0.687604  3 O  py                34     -0.635557  4 H  s          
-    36     -0.635557  5 H  s                 10     -0.547450  2 C  py         
-    38     -0.475759  6 H  s                 40     -0.475759  7 H  s          
-    21     -0.354715  3 O  py                 6     -0.282346  2 C  py         
+     8      1.860110  2 C  s                  2     -0.694858  1 H  s          
+    25     -0.688688  3 O  py                34     -0.632300  4 H  s          
+    36     -0.632300  5 H  s                 10     -0.549868  2 C  py         
+    38     -0.477460  6 H  s                 40     -0.477460  7 H  s          
+    21     -0.355394  3 O  py                 6     -0.283544  2 C  py         
 
- Vector   12  Occ=0.000000D+00  E= 1.645687D-01
-              MO Center= -3.3D-01, -1.0D+00,  5.0D-09, r^2= 3.0D+00
+ Vector   12  Occ=0.000000D+00  E= 1.643679D-01
+              MO Center= -3.3D-01, -1.0D+00,  1.0D-08, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.155977  6 H  s                 40     -1.155977  7 H  s          
-    26      0.677639  3 O  pz                34     -0.390274  4 H  s          
-    36      0.390274  5 H  s                 22      0.364271  3 O  pz         
-    11      0.292878  2 C  pz                37      0.150527  6 H  s          
-    39     -0.150527  7 H  s                  7      0.129328  2 C  pz         
+    38      1.156231  6 H  s                 40     -1.156231  7 H  s          
+    26      0.677892  3 O  pz                34     -0.388328  4 H  s          
+    36      0.388328  5 H  s                 22      0.364526  3 O  pz         
+    11      0.291053  2 C  pz                37      0.150612  6 H  s          
+    39     -0.150612  7 H  s                  7      0.128918  2 C  pz         
 
- Vector   13  Occ=0.000000D+00  E= 1.837686D-01
-              MO Center=  1.1D-02,  4.5D-01,  5.2D-09, r^2= 4.1D+00
+ Vector   13  Occ=0.000000D+00  E= 1.837266D-01
+              MO Center=  1.2D-02,  4.5D-01, -1.1D-08, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.533337  2 C  s                 34     -0.967496  4 H  s          
-    36     -0.967496  5 H  s                  2     -0.847618  1 H  s          
-    10      0.763100  2 C  py                38      0.565204  6 H  s          
-    40      0.565204  7 H  s                 23     -0.394550  3 O  s          
-    25      0.349400  3 O  py                 6      0.274253  2 C  py         
+     8      1.538848  2 C  s                 34     -0.969686  4 H  s          
+    36     -0.969686  5 H  s                  2     -0.849364  1 H  s          
+    10      0.761352  2 C  py                38      0.563368  6 H  s          
+    40      0.563368  7 H  s                 23     -0.394452  3 O  s          
+    25      0.347103  3 O  py                 6      0.273415  2 C  py         
 
- Vector   14  Occ=0.000000D+00  E= 2.110546D-01
-              MO Center=  4.6D-01,  9.1D-01,  8.8D-08, r^2= 3.2D+00
+ Vector   14  Occ=0.000000D+00  E= 2.111157D-01
+              MO Center=  4.6D-01,  9.1D-01, -1.9D-08, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.524355  4 H  s                 36      1.524355  5 H  s          
-    11      1.386331  2 C  pz                 7      0.357587  2 C  pz         
-    38     -0.329657  6 H  s                 40      0.329657  7 H  s          
-    26     -0.327840  3 O  pz                22     -0.131803  3 O  pz         
-    33     -0.107464  4 H  s                 35      0.107464  5 H  s          
+    34     -1.524578  4 H  s                 36      1.524578  5 H  s          
+    11      1.386465  2 C  pz                 7      0.357768  2 C  pz         
+    26     -0.326884  3 O  pz                38     -0.328193  6 H  s          
+    40      0.328193  7 H  s                 22     -0.131392  3 O  pz         
+    33     -0.107706  4 H  s                 35      0.107706  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 2.135860D-01
-              MO Center= -4.9D-01,  1.1D+00, -1.0D-07, r^2= 2.9D+00
+ Vector   15  Occ=0.000000D+00  E= 2.135713D-01
+              MO Center= -4.9D-01,  1.1D+00,  2.4D-08, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.853893  1 H  s                  9      1.419584  2 C  px         
-    34     -0.902898  4 H  s                 36     -0.902898  5 H  s          
-     5      0.396065  2 C  px                24     -0.172082  3 O  px         
-    10     -0.136990  2 C  py                 1      0.116034  1 H  s          
-    25     -0.058733  3 O  py                20     -0.053156  3 O  px         
+     2      1.854075  1 H  s                  9      1.419405  2 C  px         
+    34     -0.902466  4 H  s                 36     -0.902466  5 H  s          
+     5      0.396098  2 C  px                24     -0.172069  3 O  px         
+    10     -0.137088  2 C  py                 1      0.116183  1 H  s          
+    25     -0.058723  3 O  py                20     -0.053038  3 O  px         
 
- Vector   16  Occ=0.000000D+00  E= 5.422415D-01
+ Vector   16  Occ=0.000000D+00  E= 5.420970D-01
               MO Center=  7.0D-02,  1.0D+00,  1.8D-10, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.538690  2 C  py                 6     -0.931946  2 C  py         
-    23      0.824958  3 O  s                  8     -0.585283  2 C  s          
-    25      0.363380  3 O  py                 4      0.272280  2 C  s          
-     1     -0.191486  1 H  s                 19     -0.176525  3 O  s          
-    21     -0.166184  3 O  py                38      0.157289  6 H  s          
+    10      1.538928  2 C  py                 6     -0.932086  2 C  py         
+    23      0.824970  3 O  s                  8     -0.585578  2 C  s          
+    25      0.363334  3 O  py                 4      0.272291  2 C  s          
+     1     -0.190757  1 H  s                 19     -0.176640  3 O  s          
+    21     -0.165880  3 O  py                38      0.157410  6 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 5.734457D-01
-              MO Center= -1.6D-01,  5.9D-01, -6.5D-09, r^2= 2.2D+00
+ Vector   17  Occ=0.000000D+00  E= 5.731536D-01
+              MO Center= -1.6D-01,  5.9D-01, -6.0D-09, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.458892  2 C  pz                 7     -0.706858  2 C  pz         
-    33     -0.401113  4 H  s                 35      0.401113  5 H  s          
-    37      0.245966  6 H  s                 39     -0.245966  7 H  s          
-    34     -0.215075  4 H  s                 36      0.215075  5 H  s          
-    14     -0.172942  2 C  dxz               31      0.101006  3 O  dyz        
+    11      1.458402  2 C  pz                 7     -0.706853  2 C  pz         
+    33     -0.401063  4 H  s                 35      0.401063  5 H  s          
+    37      0.246241  6 H  s                 39     -0.246241  7 H  s          
+    34     -0.214858  4 H  s                 36      0.214858  5 H  s          
+    14     -0.172852  2 C  dxz               31      0.101096  3 O  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 5.894566D-01
-              MO Center=  2.3D-01,  6.8D-01,  4.7D-09, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 5.893137D-01
+              MO Center=  2.3D-01,  6.8D-01,  4.1D-09, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.664764  2 C  px                 5     -0.735008  2 C  px         
-     1      0.438332  1 H  s                  2      0.405833  1 H  s          
-    33     -0.245523  4 H  s                 35     -0.245523  5 H  s          
-    34     -0.221142  4 H  s                 36     -0.221142  5 H  s          
-    20     -0.169801  3 O  px                23      0.170191  3 O  s          
+     9      1.664815  2 C  px                 5     -0.735053  2 C  px         
+     1      0.438801  1 H  s                  2      0.405986  1 H  s          
+    33     -0.245187  4 H  s                 35     -0.245187  5 H  s          
+    34     -0.220950  4 H  s                 36     -0.220950  5 H  s          
+    20     -0.169991  3 O  px                23      0.168457  3 O  s          
 
- Vector   19  Occ=0.000000D+00  E= 8.121264D-01
-              MO Center= -5.2D-02, -2.9D-01, -2.0D-08, r^2= 2.8D+00
+ Vector   19  Occ=0.000000D+00  E= 8.118681D-01
+              MO Center= -5.3D-02, -2.9D-01, -2.0D-08, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.476092  2 C  pz                34     -0.890659  4 H  s          
-    36      0.890658  5 H  s                 37     -0.667184  6 H  s          
-    38      0.669869  6 H  s                 39      0.667184  7 H  s          
-    40     -0.669869  7 H  s                  7     -0.612934  2 C  pz         
-    26     -0.439695  3 O  pz                31     -0.283126  3 O  dyz        
+    11      1.476173  2 C  pz                34     -0.890086  4 H  s          
+    36      0.890086  5 H  s                 37     -0.667388  6 H  s          
+    38      0.670046  6 H  s                 39      0.667388  7 H  s          
+    40     -0.670046  7 H  s                  7     -0.612603  2 C  pz         
+    26     -0.440035  3 O  pz                31     -0.283157  3 O  dyz        
 
- Vector   20  Occ=0.000000D+00  E= 8.237452D-01
-              MO Center= -2.4D-01, -9.9D-01,  2.0D-08, r^2= 1.8D+00
+ Vector   20  Occ=0.000000D+00  E= 8.233964D-01
+              MO Center= -2.4D-01, -9.9D-01,  1.8D-08, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.764823  6 H  s                 39      0.764823  7 H  s          
-    38     -0.544169  6 H  s                 40     -0.544169  7 H  s          
-    23      0.504060  3 O  s                  9     -0.436060  2 C  px         
-     2     -0.428046  1 H  s                 25      0.393734  3 O  py         
-    20      0.374714  3 O  px                 1      0.283818  1 H  s          
+    37      0.765088  6 H  s                 39      0.765088  7 H  s          
+    38     -0.544289  6 H  s                 40     -0.544289  7 H  s          
+    23      0.504412  3 O  s                  9     -0.435974  2 C  px         
+     2     -0.427269  1 H  s                 25      0.394253  3 O  py         
+    20      0.374363  3 O  px                 1      0.282955  1 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 8.913500D-01
-              MO Center=  1.2D-02,  2.1D-01, -2.9D-09, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 8.911444D-01
+              MO Center=  1.2D-02,  2.1D-01, -4.8D-09, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.459967  2 C  px                 2      1.321478  1 H  s          
-    24     -0.868870  3 O  px                 5     -0.700142  2 C  px         
-    34     -0.679898  4 H  s                 36     -0.679898  5 H  s          
-    20      0.636288  3 O  px                 1     -0.389735  1 H  s          
-    33      0.341284  4 H  s                 35      0.341284  5 H  s          
+     9      1.459915  2 C  px                 2      1.320942  1 H  s          
+    24     -0.869836  3 O  px                 5     -0.699732  2 C  px         
+    34     -0.679238  4 H  s                 36     -0.679238  5 H  s          
+    20      0.636856  3 O  px                 1     -0.389308  1 H  s          
+    33      0.340692  4 H  s                 35      0.340692  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 9.230594D-01
-              MO Center= -1.3D-01,  5.6D-01, -4.9D-08, r^2= 2.2D+00
+ Vector   22  Occ=0.000000D+00  E= 9.228723D-01
+              MO Center= -1.3D-01,  5.6D-01, -5.0D-08, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.785385  1 H  s                 23     -0.687874  3 O  s          
-     2     -0.664547  1 H  s                 33      0.546717  4 H  s          
-    35      0.546717  5 H  s                 25     -0.422464  3 O  py         
-    19      0.420308  3 O  s                 21      0.392461  3 O  py         
-     6     -0.379714  2 C  py                 9     -0.240138  2 C  px         
+     1      0.784602  1 H  s                 23     -0.686901  3 O  s          
+     2     -0.663263  1 H  s                 33      0.547155  4 H  s          
+    35      0.547155  5 H  s                 25     -0.423599  3 O  py         
+    19      0.419720  3 O  s                 21      0.393407  3 O  py         
+     6     -0.379711  2 C  py                 9     -0.240321  2 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 9.393824D-01
-              MO Center=  2.0D-01,  2.9D-01,  5.2D-08, r^2= 3.0D+00
+ Vector   23  Occ=0.000000D+00  E= 9.392657D-01
+              MO Center=  2.0D-01,  2.9D-01,  5.4D-08, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.082168  4 H  s                 36     -1.082168  5 H  s          
-    11     -0.793239  2 C  pz                38      0.645849  6 H  s          
-    40     -0.645849  7 H  s                 33     -0.613060  4 H  s          
-    35      0.613060  5 H  s                  7      0.576393  2 C  pz         
-    26      0.477635  3 O  pz                22     -0.472499  3 O  pz         
+    34      1.082702  4 H  s                 36     -1.082702  5 H  s          
+    11     -0.794220  2 C  pz                38      0.645987  6 H  s          
+    40     -0.645987  7 H  s                 33     -0.612983  4 H  s          
+    35      0.612983  5 H  s                  7      0.576432  2 C  pz         
+    26      0.478955  3 O  pz                22     -0.472938  3 O  pz         
 
- Vector   24  Occ=0.000000D+00  E= 9.647830D-01
-              MO Center=  1.7D-01, -8.5D-02,  1.8D-08, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 9.646066D-01
+              MO Center=  1.7D-01, -8.4D-02,  2.0D-08, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.116376  2 C  s                 23      0.996235  3 O  s          
-    34     -0.707709  4 H  s                 36     -0.707708  5 H  s          
-    24      0.577762  3 O  px                19     -0.540887  3 O  s          
-     2      0.471583  1 H  s                 25     -0.470156  3 O  py         
-     1     -0.462712  1 H  s                  4     -0.457178  2 C  s          
+     8      1.112660  2 C  s                 23      0.995940  3 O  s          
+    34     -0.707203  4 H  s                 36     -0.707202  5 H  s          
+    24      0.576996  3 O  px                19     -0.540763  3 O  s          
+     2      0.475384  1 H  s                 25     -0.470485  3 O  py         
+     1     -0.464461  1 H  s                  4     -0.455363  2 C  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.034645D+00
-              MO Center= -3.2D-02,  6.9D-01, -4.7D-09, r^2= 2.7D+00
+ Vector   25  Occ=0.000000D+00  E= 1.034496D+00
+              MO Center= -3.2D-02,  6.9D-01, -2.3D-09, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      4.048112  2 C  s                  4     -1.763002  2 C  s          
-     2     -1.247881  1 H  s                 34     -1.142254  4 H  s          
-    36     -1.142255  5 H  s                 10      0.564527  2 C  py         
-    21     -0.407942  3 O  py                25      0.394398  3 O  py         
-    15     -0.224269  2 C  dyy                1      0.207714  1 H  s          
+     8      4.047731  2 C  s                  4     -1.762961  2 C  s          
+     2     -1.247863  1 H  s                 34     -1.143166  4 H  s          
+    36     -1.143166  5 H  s                 10      0.565403  2 C  py         
+    21     -0.407518  3 O  py                25      0.394397  3 O  py         
+    15     -0.224335  2 C  dyy                1      0.208077  1 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.079816D+00
+ Vector   26  Occ=0.000000D+00  E= 1.079437D+00
               MO Center=  1.3D-01, -3.0D-01, -2.4D-08, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.560946  3 O  pz                22     -0.856814  3 O  pz         
-    38      0.694199  6 H  s                 40     -0.694199  7 H  s          
-    34     -0.421752  4 H  s                 36      0.421752  5 H  s          
-     7     -0.331634  2 C  pz                14      0.316581  2 C  dxz        
-    33      0.299724  4 H  s                 35     -0.299724  5 H  s          
+    26      1.560650  3 O  pz                22     -0.856592  3 O  pz         
+    38      0.694178  6 H  s                 40     -0.694178  7 H  s          
+    34     -0.422781  4 H  s                 36      0.422781  5 H  s          
+     7     -0.332082  2 C  pz                14      0.316770  2 C  dxz        
+    33      0.300241  4 H  s                 35     -0.300241  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.100044D+00
-              MO Center= -2.3D-01, -7.7D-01,  9.0D-09, r^2= 2.2D+00
+ Vector   27  Occ=0.000000D+00  E= 1.099644D+00
+              MO Center= -2.3D-01, -7.7D-01,  1.0D-08, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.041476  2 C  s                 23      1.509004  3 O  s          
-    25     -1.465309  3 O  py                24     -0.778330  3 O  px         
-    38     -0.778705  6 H  s                 40     -0.778705  7 H  s          
-    19     -0.756159  3 O  s                  4     -0.669022  2 C  s          
-    21      0.566602  3 O  py                 2     -0.561293  1 H  s          
+     8      2.042342  2 C  s                 23      1.510325  3 O  s          
+    25     -1.464739  3 O  py                24     -0.778113  3 O  px         
+    38     -0.778967  6 H  s                 40     -0.778967  7 H  s          
+    19     -0.756729  3 O  s                  4     -0.669504  2 C  s          
+    21      0.566332  3 O  py                 2     -0.562339  1 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 1.433890D+00
-              MO Center= -3.6D-03,  3.5D-02,  5.2D-10, r^2= 1.8D+00
+ Vector   28  Occ=0.000000D+00  E= 1.433607D+00
+              MO Center= -3.4D-03,  3.5D-02,  6.5D-10, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.244596  2 C  s                 23     -2.990108  3 O  s          
-    19      1.027287  3 O  s                 25     -1.016023  3 O  py         
-     4     -0.967745  2 C  s                 10     -0.789006  2 C  py         
-    28      0.713703  3 O  dxy               13     -0.628633  2 C  dxy        
-    30      0.498605  3 O  dyy               34     -0.467410  4 H  s          
+     8      3.246421  2 C  s                 23     -2.991106  3 O  s          
+    19      1.027584  3 O  s                 25     -1.016114  3 O  py         
+     4     -0.968385  2 C  s                 10     -0.789203  2 C  py         
+    28      0.713564  3 O  dxy               13     -0.628159  2 C  dxy        
+    30      0.498666  3 O  dyy               34     -0.467825  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.523454D+00
-              MO Center=  3.2D-02, -1.4D-01, -2.8D-10, r^2= 1.5D+00
+ Vector   29  Occ=0.000000D+00  E= 1.523140D+00
+              MO Center=  3.2D-02, -1.4D-01, -2.5D-10, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.440701  3 O  s                  8     -1.999978  2 C  s          
-    19     -0.866254  3 O  s                 13     -0.801229  2 C  dxy        
-    28      0.750294  3 O  dxy               25      0.597749  3 O  py         
-    32     -0.566522  3 O  dzz                4      0.544415  2 C  s          
-    10      0.526662  2 C  py                30     -0.346988  3 O  dyy        
+    23      2.439749  3 O  s                  8     -1.999624  2 C  s          
+    19     -0.865858  3 O  s                 13     -0.801486  2 C  dxy        
+    28      0.750525  3 O  dxy               25      0.597551  3 O  py         
+    32     -0.566358  3 O  dzz                4      0.544387  2 C  s          
+    10      0.526529  2 C  py                30     -0.346849  3 O  dyy        
 
- Vector   30  Occ=0.000000D+00  E= 1.547183D+00
+ Vector   30  Occ=0.000000D+00  E= 1.546861D+00
               MO Center=  1.0D-01, -2.6D-01,  2.4D-10, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.950102  3 O  dyz               16      0.936735  2 C  dyz        
-    29      0.904486  3 O  dxz               26      0.468986  3 O  pz         
-    14     -0.267676  2 C  dxz               37      0.175950  6 H  s          
-    39     -0.175950  7 H  s                 38      0.119301  6 H  s          
-    40     -0.119301  7 H  s                 22     -0.111260  3 O  pz         
+    31     -0.950254  3 O  dyz               16      0.936583  2 C  dyz        
+    29      0.904538  3 O  dxz               26      0.468758  3 O  pz         
+    14     -0.267646  2 C  dxz               37      0.175893  6 H  s          
+    39     -0.175893  7 H  s                 38      0.119278  6 H  s          
+    40     -0.119278  7 H  s                 22     -0.111166  3 O  pz         
 
- Vector   31  Occ=0.000000D+00  E= 1.908989D+00
+ Vector   31  Occ=0.000000D+00  E= 1.908710D+00
               MO Center= -1.4D-03,  1.8D-01,  3.1D-10, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.272870  3 O  s                  8     -0.873889  2 C  s          
-    19     -0.681486  3 O  s                 27     -0.625773  3 O  dxx        
-    15      0.599341  2 C  dyy               25      0.488636  3 O  py         
-    12     -0.446049  2 C  dxx                1      0.408443  1 H  s          
-    30      0.354210  3 O  dyy               21     -0.341643  3 O  py         
+    23      1.273568  3 O  s                  8     -0.874333  2 C  s          
+    19     -0.681635  3 O  s                 27     -0.626100  3 O  dxx        
+    15      0.599081  2 C  dyy               25      0.488653  3 O  py         
+    12     -0.445984  2 C  dxx                1      0.408455  1 H  s          
+    30      0.354201  3 O  dyy               21     -0.341568  3 O  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.029888D+00
+ Vector   32  Occ=0.000000D+00  E= 2.029581D+00
               MO Center=  3.4D-02,  2.1D-02, -1.9D-09, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.292951  3 O  s                 13     -0.706293  2 C  dxy        
-    24     -0.660090  3 O  px                 9      0.654585  2 C  px         
-    17      0.613649  2 C  dzz               28     -0.591690  3 O  dxy        
-    32      0.502797  3 O  dzz               37     -0.485953  6 H  s          
-    39     -0.485953  7 H  s                 27     -0.468580  3 O  dxx        
+    23      1.292585  3 O  s                 13     -0.706244  2 C  dxy        
+    24     -0.660048  3 O  px                 9      0.654380  2 C  px         
+    17      0.613527  2 C  dzz               28     -0.591198  3 O  dxy        
+    32      0.503068  3 O  dzz               37     -0.486076  6 H  s          
+    39     -0.486076  7 H  s                 27     -0.468589  3 O  dxx        
 
- Vector   33  Occ=0.000000D+00  E= 2.046917D+00
-              MO Center= -1.0D-02,  1.9D-01,  1.4D-09, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.046617D+00
+              MO Center= -1.0D-02,  1.9D-01,  1.3D-09, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.230985  2 C  dyz               26      0.872024  3 O  pz         
-    29     -0.847505  3 O  dxz               14     -0.803732  2 C  dxz        
-    31      0.772504  3 O  dyz               11     -0.701115  2 C  pz         
-    37      0.316686  6 H  s                 39     -0.316686  7 H  s          
-    33      0.212574  4 H  s                 35     -0.212574  5 H  s          
+    16      1.231322  2 C  dyz               26      0.871982  3 O  pz         
+    29     -0.847558  3 O  dxz               14     -0.803408  2 C  dxz        
+    31      0.772326  3 O  dyz               11     -0.701035  2 C  pz         
+    37      0.316726  6 H  s                 39     -0.316726  7 H  s          
+    33      0.212407  4 H  s                 35     -0.212407  5 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.258461D+00
+ Vector   34  Occ=0.000000D+00  E= 2.258117D+00
               MO Center=  1.3D-02, -3.3D-01,  1.5D-09, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.841261  3 O  s                 28      1.160220  3 O  dxy        
-     8     -0.942970  2 C  s                 27     -0.665163  3 O  dxx        
-    37     -0.614287  6 H  s                 39     -0.614287  7 H  s          
-    19     -0.585746  3 O  s                 12      0.560884  2 C  dxx        
-    32      0.480771  3 O  dzz               10      0.388237  2 C  py         
+    23      1.841724  3 O  s                 28      1.164039  3 O  dxy        
+     8     -0.943542  2 C  s                 27     -0.664894  3 O  dxx        
+    37     -0.614645  6 H  s                 39     -0.614645  7 H  s          
+    19     -0.585822  3 O  s                 12      0.558153  2 C  dxx        
+    32      0.480591  3 O  dzz               10      0.388371  2 C  py         
 
- Vector   35  Occ=0.000000D+00  E= 2.266617D+00
+ Vector   35  Occ=0.000000D+00  E= 2.266449D+00
               MO Center=  1.2D-01,  8.0D-01,  1.6D-08, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.693819  2 C  dxz               16      0.933788  2 C  dyz        
-    33     -0.686514  4 H  s                 35      0.686514  5 H  s          
-    11      0.457114  2 C  pz                31      0.305174  3 O  dyz        
-    29     -0.179371  3 O  dxz                7      0.151507  2 C  pz         
-    34      0.077838  4 H  s                 36     -0.077838  5 H  s          
+    14      1.693974  2 C  dxz               16      0.933544  2 C  dyz        
+    33     -0.686582  4 H  s                 35      0.686582  5 H  s          
+    11      0.457241  2 C  pz                31      0.304972  3 O  dyz        
+    29     -0.179185  3 O  dxz                7      0.151543  2 C  pz         
+    34      0.077811  4 H  s                 36     -0.077811  5 H  s          
 
- Vector   36  Occ=0.000000D+00  E= 2.268575D+00
-              MO Center= -1.4D-02,  6.2D-01, -1.7D-08, r^2= 1.2D+00
+ Vector   36  Occ=0.000000D+00  E= 2.268402D+00
+              MO Center= -1.4D-02,  6.3D-01, -1.7D-08, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.319188  2 C  dxy               28      0.770305  3 O  dxy        
-     1      0.697206  1 H  s                 17      0.672627  2 C  dzz        
-    12     -0.610344  2 C  dxx               33     -0.315909  4 H  s          
-    35     -0.315909  5 H  s                 23      0.281200  3 O  s          
-     9      0.275990  2 C  px                 8     -0.195998  2 C  s          
+    13      1.318061  2 C  dxy               28      0.764823  3 O  dxy        
+     1      0.698726  1 H  s                 17      0.674187  2 C  dzz        
+    12     -0.612943  2 C  dxx               33     -0.316809  4 H  s          
+    35     -0.316809  5 H  s                  9      0.277649  2 C  px         
+    23      0.272774  3 O  s                  8     -0.191747  2 C  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.516352D+00
+ Vector   37  Occ=0.000000D+00  E= 2.515962D+00
               MO Center= -1.1D-02, -7.6D-01,  3.0D-10, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.534898  3 O  dyz               29      1.508355  3 O  dxz        
-    37     -0.936673  6 H  s                 39      0.936673  7 H  s          
-    26     -0.930795  3 O  pz                14     -0.187778  2 C  dxz        
-    16      0.183841  2 C  dyz               11      0.173371  2 C  pz         
-    22      0.061225  3 O  pz                34     -0.058988  4 H  s          
+    31      1.534934  3 O  dyz               29      1.508314  3 O  dxz        
+    37     -0.936651  6 H  s                 39      0.936651  7 H  s          
+    26     -0.930716  3 O  pz                14     -0.187828  2 C  dxz        
+    16      0.183948  2 C  dyz               11      0.173358  2 C  pz         
+    22      0.061201  3 O  pz                34     -0.058982  4 H  s          
 
- Vector   38  Occ=0.000000D+00  E= 2.695712D+00
-              MO Center=  3.5D-02,  3.1D-02,  1.0D-10, r^2= 1.5D+00
+ Vector   38  Occ=0.000000D+00  E= 2.695417D+00
+              MO Center=  3.5D-02,  3.1D-02,  1.1D-10, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -1.877338  3 O  s                  8      1.783842  2 C  s          
-    25     -1.460882  3 O  py                15      0.932371  2 C  dyy        
-    30     -0.916815  3 O  dyy               10     -0.862395  2 C  py         
-    32      0.779634  3 O  dzz                6     -0.583287  2 C  py         
-    17     -0.578432  2 C  dzz               27      0.564997  3 O  dxx        
+    23     -1.877586  3 O  s                  8      1.783953  2 C  s          
+    25     -1.460872  3 O  py                15      0.932518  2 C  dyy        
+    30     -0.916715  3 O  dyy               10     -0.862495  2 C  py         
+    32      0.779596  3 O  dzz                6     -0.583255  2 C  py         
+    17     -0.578425  2 C  dzz               27      0.565050  3 O  dxx        
 
- Vector   39  Occ=0.000000D+00  E= 3.680356D+00
-              MO Center=  3.3D-02, -6.7D-01,  7.5D-12, r^2= 1.2D+00
+ Vector   39  Occ=0.000000D+00  E= 3.680005D+00
+              MO Center=  3.3D-02, -6.7D-01,  1.9D-11, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      4.776748  3 O  s                 27     -1.772577  3 O  dxx        
-    32     -1.721733  3 O  dzz               30     -1.538561  3 O  dyy        
-     8     -0.770626  2 C  s                  4      0.746072  2 C  s          
-    18     -0.505856  3 O  s                 38     -0.503504  6 H  s          
-    40     -0.503504  7 H  s                 10      0.453443  2 C  py         
+    23      4.776805  3 O  s                 27     -1.772589  3 O  dxx        
+    32     -1.721738  3 O  dzz               30     -1.538618  3 O  dyy        
+     8     -0.770731  2 C  s                  4      0.745902  2 C  s          
+    18     -0.505863  3 O  s                 38     -0.503540  6 H  s          
+    40     -0.503540  7 H  s                 10      0.453436  2 C  py         
 
- Vector   40  Occ=0.000000D+00  E= 4.224639D+00
-              MO Center=  4.0D-02,  7.4D-01, -2.6D-11, r^2= 9.7D-01
+ Vector   40  Occ=0.000000D+00  E= 4.224468D+00
+              MO Center=  4.0D-02,  7.4D-01, -1.7D-12, r^2= 9.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      2.855383  2 C  s                  8      2.415646  2 C  s          
-    15     -1.959385  2 C  dyy               12     -1.822840  2 C  dxx        
-    17     -1.815267  2 C  dzz               23     -1.331347  3 O  s          
-    30      0.668618  3 O  dyy               34     -0.537283  4 H  s          
-    36     -0.537283  5 H  s                  2     -0.517155  1 H  s          
+     4      2.855412  2 C  s                  8      2.415712  2 C  s          
+    15     -1.959388  2 C  dyy               12     -1.822881  2 C  dxx        
+    17     -1.815295  2 C  dzz               23     -1.331122  3 O  s          
+    30      0.668507  3 O  dyy               34     -0.537321  4 H  s          
+    36     -0.537321  5 H  s                  2     -0.517170  1 H  s          
 
 
  center of mass
@@ -1071,16 +1072,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -9.000000     -9.000000     19.000000
 
-     1   1 0 0     -0.686512     -0.343252     -0.343252     -0.000008
-     1   0 1 0     -0.719914     -0.359954     -0.359954     -0.000006
+     1   1 0 0     -0.685671     -0.342832     -0.342832     -0.000008
+     1   0 1 0     -0.718725     -0.359360     -0.359360     -0.000006
      1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
 
-     2   2 0 0     -8.441488     -7.706892     -7.706892      6.972295
-     2   1 1 0      1.779428     -0.683531     -0.683531      3.146490
+     2   2 0 0     -8.439497     -7.705896     -7.705896      6.972295
+     2   1 1 0      1.779873     -0.683309     -0.683309      3.146490
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -4.298290    -27.499360    -27.499360     50.700430
+     2   0 2 0     -4.295362    -27.497896    -27.497896     50.700430
      2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -6.091214     -8.253330     -8.253330     10.415445
+     2   0 0 2     -6.089441     -8.252443     -8.252443     10.415445
 
 
  Parallel integral file used       8 records with       0 large values
@@ -1097,7 +1098,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -1137,7 +1138,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -1161,78 +1162,78 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 nuclear repulsion gradient  
      1.754946    -0.959764     0.000000
     -0.055544    -5.308380     0.000000
-    -1.824411     5.172618    -0.000000
+    -1.824411     5.172618     0.000000
     -0.952827    -0.859804    -1.549695
     -0.952827    -0.859804     1.549695
      1.015331     1.407566     2.174034
      1.015331     1.407566    -2.174034
 
 weighted density gradient  
-     0.174955    -0.060210    -0.000000
-     0.020222    -0.006633     0.000000
-    -0.226035    -0.064417     0.000000
-    -0.095745    -0.049765    -0.155069
-    -0.095745    -0.049765     0.155069
-     0.111174     0.115394     0.228558
-     0.111174     0.115394    -0.228558
+     0.174935    -0.060274     0.000000
+     0.020351    -0.006386     0.000000
+    -0.226114    -0.064566     0.000000
+    -0.095800    -0.049812    -0.155168
+    -0.095800    -0.049812     0.155168
+     0.111214     0.115425     0.228629
+     0.111214     0.115425    -0.228629
 
 kinetic energy gradient  
-    -4.548848     2.192664     0.000000
-    -0.054510     9.554025     0.000000
-     4.310145    -9.643519    -0.000000
-     2.481262     1.955415     4.018639
-     2.481262     1.955415    -4.018639
-    -2.334656    -3.007000    -5.079006
-    -2.334656    -3.007000     5.079006
+    -4.548325     2.193396     0.000000
+    -0.055665     9.550876    -0.000000
+     4.310169    -9.642529    -0.000000
+     2.481484     1.955712     4.019312
+     2.481484     1.955712    -4.019312
+    -2.334574    -3.006583    -5.078663
+    -2.334574    -3.006583     5.078663
 
 2-electron gradient  
-     2.664394    -1.191819    -0.000000
-     0.095660    -4.246242    -0.000000
-    -2.287272     4.560835     0.000000
-    -1.458954    -1.061412    -2.356915
-    -1.458954    -1.061412     2.356915
-     1.222563     1.500025     2.712568
-     1.222563     1.500025    -2.712568
+     2.663931    -1.192467    -0.000000
+     0.096659    -4.243492    -0.000000
+    -2.287334     4.559975     0.000000
+    -1.459130    -1.061656    -2.357495
+    -1.459130    -1.061656     2.357495
+     1.222503     1.499648     2.712266
+     1.222503     1.499648    -2.712266
 
 DFT CD+XC gradient
-    -0.101882     0.035588    -0.000000
-    -0.006208    -0.016791    -0.000000
-     0.088405     0.023101    -0.000000
-     0.054980     0.029510     0.089306
-     0.054980     0.029510    -0.089306
-    -0.045137    -0.050460    -0.099937
-    -0.045137    -0.050460     0.099937
+    -0.101869     0.035613    -0.000000
+    -0.006241    -0.016891    -0.000000
+     0.088402     0.023131    -0.000000
+     0.054987     0.029521     0.089324
+     0.054987     0.029521    -0.089324
+    -0.045134    -0.050448    -0.099924
+    -0.045134    -0.050448     0.099924
 
 nuclear-cosmo charge gradient  
-    -0.053784     0.044676     0.000000
-     0.025811     0.135080    -0.000000
-     0.108606     0.019896     0.000000
-     0.038905     0.038803     0.049604
-     0.038905     0.038803    -0.049604
-    -0.079222    -0.138629    -0.182140
-    -0.079222    -0.138629     0.182140
+    -0.053945     0.044316     0.000000
+     0.026716     0.135417    -0.000000
+     0.108572     0.022659     0.000000
+     0.039650     0.038603     0.050861
+     0.039650     0.038603    -0.050861
+    -0.080321    -0.139799    -0.182327
+    -0.080321    -0.139799     0.182327
 
 electron-cosmo charge gradient  
-     0.106529    -0.058931    -0.000000
-    -0.023697    -0.087809     0.000000
-    -0.177039    -0.087441    -0.000000
-    -0.064653    -0.050778    -0.093839
-    -0.064653    -0.050778     0.093839
-     0.111756     0.167868     0.238627
-     0.111756     0.167868    -0.238627
+     0.106644    -0.058475    -0.000000
+    -0.024629    -0.087643     0.000000
+    -0.176742    -0.090397    -0.000000
+    -0.065341    -0.050519    -0.095025
+    -0.065341    -0.050519     0.095025
+     0.112704     0.168776     0.238522
+     0.112704     0.168776    -0.238522
 
 cosmo charge-cosmo charge gradient  
-     0.001189    -0.001247    -0.000000
-    -0.000405    -0.002919     0.000000
-    -0.000493     0.000103    -0.000000
-    -0.000988    -0.000946    -0.000945
-    -0.000988    -0.000946     0.000945
-     0.000842     0.002977     0.005041
-     0.000842     0.002977    -0.005041
+     0.001329    -0.001272    -0.000000
+    -0.000359    -0.003611     0.000000
+    -0.000766     0.000076    -0.000000
+    -0.001061    -0.000960    -0.001036
+    -0.001061    -0.000960     0.001036
+     0.000960     0.003364     0.005615
+     0.000960     0.003364    -0.005615
 
 cosmo SMD gradient  
     -0.000005    -0.000185    -0.000000
-     0.000118     0.001455     0.000000
+     0.000118     0.001455    -0.000000
     -0.000143     0.000313    -0.000000
      0.000012    -0.000319     0.000053
      0.000012    -0.000319    -0.000053
@@ -1240,13 +1241,13 @@ cosmo SMD gradient
      0.000003    -0.000472     0.000214
 
 total DFT gradient
-    -0.002506     0.000773     0.000000
-     0.001449     0.021786    -0.000000
-    -0.008237    -0.018509    -0.000000
-     0.001992     0.000705     0.001138
-     0.001992     0.000705    -0.001138
-     0.002655    -0.002730    -0.002470
-     0.002655    -0.002730     0.002470
+    -0.002360     0.000889     0.000000
+     0.001406     0.021347    -0.000000
+    -0.008367    -0.018720    -0.000000
+     0.001974     0.000765     0.001131
+     0.001974     0.000765    -0.001131
+     0.002687    -0.002523    -0.002063
+     0.002687    -0.002523     0.002063
 
 
 
@@ -1254,25 +1255,26 @@ total DFT gradient
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 H      -1.883645   2.151954   0.000000   -0.002506   0.000773   0.000000
-   2 C       0.072433   1.512127   0.000000    0.001449   0.021786  -0.000000
-   3 O       0.072433  -1.371593   0.000000   -0.008237  -0.018509  -0.000000
-   4 H       1.106450   2.015729   1.704234    0.001992   0.000705   0.001138
-   5 H       1.106450   2.015729  -1.704234    0.001992   0.000705  -0.001138
-   6 H      -0.671663  -2.141715  -1.517665    0.002655  -0.002730  -0.002470
-   7 H      -0.671663  -2.141715   1.517665    0.002655  -0.002730   0.002470
+   1 H      -1.883645   2.151954   0.000000   -0.002360   0.000889   0.000000
+   2 C       0.072433   1.512127   0.000000    0.001406   0.021347  -0.000000
+   3 O       0.072433  -1.371593   0.000000   -0.008367  -0.018720  -0.000000
+   4 H       1.106450   2.015729   1.704234    0.001974   0.000765   0.001131
+   5 H       1.106450   2.015729  -1.704234    0.001974   0.000765  -0.001131
+   6 H      -0.671663  -2.141715  -1.517665    0.002687  -0.002523  -0.002063
+   7 H      -0.671663  -2.141715   1.517665    0.002687  -0.002523   0.002063
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.17   |       0.31   |
+                 |  CPU   |       0.03   |       0.27   |
                  ----------------------------------------
-                 |  WALL  |       0.18   |       0.31   |
+                 |  WALL  |       0.03   |       0.27   |
                  ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0    -116.07946978  0.0D+00  0.02399  0.00541  0.00000  0.00000      5.4
+@    0    -116.07932284  0.0D+00  0.02380  0.00535  0.00000  0.00000      4.6
                                                                     
 
 
@@ -1284,28 +1286,36 @@ total DFT gradient
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.08908    0.00265
-    2 Stretch                  2     3                       1.52600    0.02399
-    3 Stretch                  2     4                       1.08800    0.00210
-    4 Stretch                  2     5                       1.08800    0.00210
-    5 Stretch                  3     6                       0.98291    0.00207
-    6 Stretch                  3     7                       0.98291    0.00207
-    7 Bend                     1     2     3               108.11276    0.00003
-    8 Bend                     1     2     4               113.69393    0.00016
-    9 Bend                     1     2     5               113.69393    0.00016
-   10 Bend                     2     3     6               114.49508    0.00169
-   11 Bend                     2     3     7               114.49508    0.00169
-   12 Bend                     3     2     4               104.17831    0.00011
-   13 Bend                     3     2     5               104.17831    0.00011
-   14 Bend                     4     2     5               111.97171   -0.00055
-   15 Bend                     6     3     7               109.58603   -0.00054
-   16 Torsion                  1     2     3     6          63.88174    0.00118
-   17 Torsion                  1     2     3     7         -63.88174   -0.00118
-   18 Torsion                  4     2     3     6        -174.87166    0.00143
-   19 Torsion                  4     2     3     7          57.36487   -0.00092
-   20 Torsion                  5     2     3     6         -57.36487    0.00092
-   21 Torsion                  5     2     3     7         174.87166   -0.00143
-
+    1 Stretch                  1     2                       1.08908    0.00257
+    2 Stretch                  2     3                       1.52600    0.02380
+    3 Stretch                  2     4                       1.08800    0.00209
+    4 Stretch                  2     5                       1.08800    0.00209
+    5 Stretch                  3     6                       0.98291    0.00162
+    6 Stretch                  3     7                       0.98291    0.00162
+    7 Bend                     1     2     3               108.11276    0.00010
+    8 Bend                     1     2     4               113.69393    0.00009
+    9 Bend                     1     2     5               113.69393    0.00009
+   10 Bend                     2     3     6               114.49508    0.00166
+   11 Bend                     2     3     7               114.49508    0.00166
+   12 Bend                     3     2     4               104.17831    0.00017
+   13 Bend                     3     2     5               104.17831    0.00017
+   14 Bend                     4     2     5               111.97171   -0.00057
+   15 Bend                     6     3     7               109.58603   -0.00056
+   16 Torsion                  1     2     3     6          63.88174    0.00115
+   17 Torsion                  1     2     3     7         -63.88174   -0.00115
+   18 Torsion                  4     2     3     6        -174.87166    0.00140
+   19 Torsion                  4     2     3     7          57.36487   -0.00090
+   20 Torsion                  5     2     3     6         -57.36487    0.00090
+   21 Torsion                  5     2     3     7         174.87166   -0.00140
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
                                  NWChem DFT Module
                                  -----------------
@@ -1339,33 +1349,18 @@ total DFT gradient
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -1.88077863    2.09027557   -0.00000003     1.200
-     2    0.07360373    1.47008901   -0.00000001     1.850
-     3    0.09645394   -1.33324678    0.00000002     1.520
-     4    1.09502824    1.97863983    1.70306634     1.200
-     5    1.09502829    1.97863984   -1.70306634     1.200
-     6   -0.67427079   -2.07194131   -1.51264775     1.200
-     7   -0.67427071   -2.07194138    1.51264776     1.200
+     1   -1.88137124    2.09021914   -0.00000003     1.200
+     2    0.07360229    1.47114550   -0.00000001     1.850
+     3    0.09625164   -1.33281323    0.00000002     1.520
+     4    1.09541824    1.97845960    1.70323867     1.200
+     5    1.09541828    1.97845962   -1.70323867     1.200
+     6   -0.67426261   -2.07247789   -1.51386492     1.200
+     7   -0.67426252   -2.07247797    1.51386493     1.200
  number of segments per atom =        128
  number of   points per atom =        128
  atom (   nspa,  nppa )
@@ -1378,13 +1373,28 @@ total DFT gradient
     6 (     70,     0 )       0
     7 (     70,     0 )       0
  number of -cosmo- surface points =      412
- molecular surface =     65.224 angstrom**2
- molecular volume  =     31.335 angstrom**3
+ molecular surface =     65.236 angstrom**2
+ molecular volume  =     31.340 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
- G(SMD-CDS) energy (kcal/mol)  =     3.272
- SMD-CDS SASA (angstrom**2)    =    89.788
+ G(SMD-CDS) energy (kcal/mol)  =     3.274
+ SMD-CDS SASA (angstrom**2)    =    89.805
 
   Caching 1-el integrals 
 
@@ -1399,7 +1409,7 @@ total DFT gradient
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -1439,7 +1449,7 @@ total DFT gradient
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -1455,66 +1465,66 @@ total DFT gradient
 
 
 
-   Time after variat. SCF:      5.5
-   Time prior to 1st pass:      5.5
+   Time after variat. SCF:      4.6
+   Time prior to 1st pass:      4.6
 
  Integral file          = ./CH3OH2pWat_SMD_M062X_opt_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   = 143629
+ Max. records in memory =      5        Max. records in file   = 120030
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 3.198D+04 #integrals = 2.881D+05 #direct =  0.0% #cached =100.0%
 
 
-File balance: exchanges=     0  moved=     0  time=   0.0
+File balance: exchanges=     4  moved=     0  time=   0.0
 
 
  Grid_pts file          = ./CH3OH2pWat_SMD_M062X_opt_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     14        Max. recs in file   =    765967
+ Max. records in memory =     14        Max. recs in file   =    640111
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667276
+           Heap Space remaining (MW):       12.60            12601740
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.9510629182 -1.62D+02  3.49D-03  1.17D-02     5.8
- d= 0,ls=0.0,diis     2   -115.9530073846 -1.94D-03  5.75D-04  1.15D-03     6.0
- d= 0,ls=0.0,diis     3   -115.9531255173 -1.18D-04  2.24D-04  2.03D-04     6.2
- d= 0,ls=0.0,diis     4   -115.9531436955 -1.82D-05  7.06D-05  2.84D-05     6.4
- d= 0,ls=0.0,diis     5   -115.9531463761 -2.68D-06  1.88D-05  1.23D-06     6.6
- d= 0,ls=0.0,diis     6   -115.9531465166 -1.41D-07  6.15D-06  1.06D-07     6.7
+ d= 0,ls=0.0,diis     1   -115.9511058825 -1.62D+02  3.45D-03  1.14D-02     5.0
+ d= 0,ls=0.0,diis     2   -115.9530223301 -1.92D-03  5.62D-04  1.08D-03     5.3
+ d= 0,ls=0.0,diis     3   -115.9531355573 -1.13D-04  2.18D-04  1.81D-04     5.5
+ d= 0,ls=0.0,diis     4   -115.9531519260 -1.64D-05  6.87D-05  2.76D-05     5.7
+ d= 0,ls=0.0,diis     5   -115.9531545243 -2.60D-06  1.84D-05  1.19D-06     5.9
+ d= 0,ls=0.0,diis     6   -115.9531546583 -1.34D-07  6.08D-06  1.08D-07     6.2
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667276
+           Heap Space remaining (MW):       12.60            12601740
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -116.0792405945 -1.26D-01  3.04D-03  6.35D-03     7.2
- d= 0,ls=0.0,diis     2   -116.0807355678 -1.49D-03  6.63D-04  3.53D-04     7.6
- d= 0,ls=0.0,diis     3   -116.0808041414 -6.86D-05  2.19D-04  5.31D-05     8.0
- d= 0,ls=0.0,diis     4   -116.0808050210 -8.80D-07  5.86D-05  2.05D-05     8.4
- d= 0,ls=0.0,diis     5   -116.0808070704 -2.05D-06  1.41D-05  3.20D-07     8.9
- d= 0,ls=0.0,diis     6   -116.0808071867 -1.16D-07  3.05D-06  4.92D-08     9.3
+ d= 0,ls=0.0,diis     1   -116.0790940687 -1.26D-01  3.00D-03  6.25D-03     6.4
+ d= 0,ls=0.0,diis     2   -116.0805620440 -1.47D-03  6.55D-04  3.43D-04     6.7
+ d= 0,ls=0.0,diis     3   -116.0806279970 -6.60D-05  2.16D-04  4.93D-05     7.0
+ d= 0,ls=0.0,diis     4   -116.0806285066 -5.10D-07  5.66D-05  1.97D-05     7.3
+ d= 0,ls=0.0,diis     5   -116.0806303936 -1.89D-06  1.38D-05  3.04D-07     7.6
+ d= 0,ls=0.0,diis     6   -116.0806304591 -6.54D-08  2.83D-06  4.17D-08     7.8
 
 
-         Total DFT energy =     -116.080807186704
-      One electron energy =     -238.656916860825
-           Coulomb energy =       96.330162852115
-    Exchange-Corr. energy =      -15.505509248785
- Nuclear repulsion energy =       46.236465190162
+         Total DFT energy =     -116.080630459058
+      One electron energy =     -238.646235281396
+           Coulomb energy =       96.323284996885
+    Exchange-Corr. energy =      -15.504922874863
+ Nuclear repulsion energy =       46.224497845206
 
-             COSMO energy =       -4.485009119373
+             COSMO energy =       -4.477255144891
 
- Numeric. integr. density =       18.000000512445
+ Numeric. integr. density =       18.000000566210
 
-     Total iterative time =      3.8s
+     Total iterative time =      3.2s
 
 
                                 COSMO-SMD solvation results
@@ -1522,420 +1532,420 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.953146516599
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.951226272261
-                               delta internal energy  =         0.001920244338 (    1.20 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086020877996
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.134794605735 (  -84.58 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -116.080807186704
-                       G(SMD-CDS) energy contribution =         0.005213691292 (    3.27 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.127660670105 (  -80.11 kcal/mol)
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.953154658343
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.951266254144
+                               delta internal energy  =         0.001888404199 (    1.18 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.085847128440
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.134580874296 (  -84.45 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -116.080630459058
+                       G(SMD-CDS) energy contribution =         0.005216669383 (    3.27 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.127475800715 (  -79.99 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.978145D+01
+ Vector    1  Occ=2.000000D+00  E=-1.978172D+01
               MO Center=  5.1D-02, -7.1D-01,  1.1D-08, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.993931  3 O  s          
+    18      0.993932  3 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.062728D+01
+ Vector    2  Occ=2.000000D+00  E=-1.062745D+01
               MO Center=  3.9D-02,  7.8D-01, -4.5D-09, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.993989  2 C  s                  4      0.041141  2 C  s          
+     3      0.993989  2 C  s                  4      0.041142  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.276633D+00
+ Vector    3  Occ=2.000000D+00  E=-1.276614D+00
               MO Center= -4.7D-02, -6.6D-01,  1.2D-08, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.482256  3 O  s                 23      0.438307  3 O  s          
-    18     -0.209561  3 O  s                 37      0.105748  6 H  s          
-    39      0.105748  7 H  s                  4      0.087096  2 C  s          
-     6     -0.073712  2 C  py                20     -0.066874  3 O  px         
-     3     -0.047932  2 C  s                 24     -0.033145  3 O  px         
+    19      0.482174  3 O  s                 23      0.438718  3 O  s          
+    18     -0.209573  3 O  s                 37      0.105594  6 H  s          
+    39      0.105594  7 H  s                  4      0.087098  2 C  s          
+     6     -0.073666  2 C  py                20     -0.066761  3 O  px         
+     3     -0.047927  2 C  s                 24     -0.033235  3 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-8.446872D-01
-              MO Center=  3.7D-02,  3.3D-01,  3.3D-08, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.447935D-01
+              MO Center=  3.7D-02,  3.3D-01,  3.4D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.355442  2 C  s                  8      0.308843  2 C  s          
-    21      0.288954  3 O  py                 3     -0.178445  2 C  s          
-    25      0.159030  3 O  py                33      0.119881  4 H  s          
-    35      0.119881  5 H  s                  1      0.112698  1 H  s          
-    23     -0.105147  3 O  s                 19     -0.088016  3 O  s          
+     4      0.355418  2 C  s                  8      0.309068  2 C  s          
+    21      0.288872  3 O  py                 3     -0.178451  2 C  s          
+    25      0.159059  3 O  py                33      0.119886  4 H  s          
+    35      0.119886  5 H  s                  1      0.112682  1 H  s          
+    23     -0.105427  3 O  s                 19     -0.088074  3 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-7.295938D-01
+ Vector    5  Occ=2.000000D+00  E=-7.296206D-01
               MO Center= -5.7D-02, -7.2D-01,  2.2D-08, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.537794  3 O  pz                26      0.316034  3 O  pz         
-    37     -0.203808  6 H  s                 39      0.203808  7 H  s          
-     7      0.111741  2 C  pz                29     -0.054076  3 O  dxz        
-    11      0.047798  2 C  pz                33      0.040598  4 H  s          
-    35     -0.040598  5 H  s                 38     -0.039518  6 H  s          
+    22      0.537625  3 O  pz                26      0.316312  3 O  pz         
+    37     -0.203693  6 H  s                 39      0.203693  7 H  s          
+     7      0.111784  2 C  pz                29     -0.054058  3 O  dxz        
+    11      0.047866  2 C  pz                33      0.040637  4 H  s          
+    35     -0.040637  5 H  s                 38     -0.039581  6 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-6.264875D-01
+ Vector    6  Occ=2.000000D+00  E=-6.264940D-01
               MO Center= -1.0D-01,  8.9D-02, -5.7D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.337242  3 O  py                20      0.316702  3 O  px         
-     6     -0.260142  2 C  py                25      0.212569  3 O  py         
-    24      0.203389  3 O  px                 8     -0.201727  2 C  s          
-     1     -0.161321  1 H  s                 23      0.158516  3 O  s          
-     5      0.134887  2 C  px                 4     -0.127339  2 C  s          
+    21      0.337246  3 O  py                20      0.316743  3 O  px         
+     6     -0.259970  2 C  py                25      0.212732  3 O  py         
+    24      0.203542  3 O  px                 8     -0.201909  2 C  s          
+     1     -0.161322  1 H  s                 23      0.158430  3 O  s          
+     5      0.134976  2 C  px                 4     -0.127352  2 C  s          
 
- Vector    7  Occ=2.000000D+00  E=-5.751310D-01
-              MO Center=  1.6D-01,  1.4D-03, -5.5D-08, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-5.752750D-01
+              MO Center=  1.6D-01,  2.2D-03, -5.5D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.360132  3 O  px                21     -0.320367  3 O  py         
-     5      0.272190  2 C  px                24      0.246121  3 O  px         
-    25     -0.215408  3 O  py                 6      0.186872  2 C  py         
-     9      0.129151  2 C  px                33      0.123494  4 H  s          
-    35      0.123495  5 H  s                  8      0.097211  2 C  s          
+    20      0.359926  3 O  px                21     -0.320378  3 O  py         
+     5      0.272284  2 C  px                24      0.246058  3 O  px         
+    25     -0.215517  3 O  py                 6      0.186788  2 C  py         
+     9      0.129168  2 C  px                33      0.123548  4 H  s          
+    35      0.123548  5 H  s                  8      0.097566  2 C  s          
 
- Vector    8  Occ=2.000000D+00  E=-4.994856D-01
+ Vector    8  Occ=2.000000D+00  E=-4.996680D-01
               MO Center=  2.6D-01,  8.0D-01,  1.5D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.469640  2 C  pz                33      0.236569  4 H  s          
-    35     -0.236569  5 H  s                 11      0.231605  2 C  pz         
-    34      0.151299  4 H  s                 36     -0.151299  5 H  s          
-    22     -0.149401  3 O  pz                26     -0.094907  3 O  pz         
-    37      0.075431  6 H  s                 39     -0.075431  7 H  s          
+     7      0.469652  2 C  pz                33      0.236532  4 H  s          
+    35     -0.236532  5 H  s                 11      0.231894  2 C  pz         
+    34      0.150983  4 H  s                 36     -0.150983  5 H  s          
+    22     -0.149473  3 O  pz                26     -0.095013  3 O  pz         
+    37      0.075481  6 H  s                 39     -0.075481  7 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.626133D-01
+ Vector    9  Occ=2.000000D+00  E=-4.627637D-01
               MO Center= -1.0D-01,  2.9D-01, -1.0D-07, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.415734  3 O  px                 5     -0.374337  2 C  px         
-    24      0.313551  3 O  px                 1      0.242243  1 H  s          
-     9     -0.181073  2 C  px                 2      0.171412  1 H  s          
-    23      0.119901  3 O  s                 33     -0.112446  4 H  s          
-    35     -0.112446  5 H  s                 21     -0.101304  3 O  py         
+    20      0.415918  3 O  px                 5     -0.374285  2 C  px         
+    24      0.313720  3 O  px                 1      0.242193  1 H  s          
+     9     -0.181150  2 C  px                 2      0.171139  1 H  s          
+    23      0.119578  3 O  s                 33     -0.112398  4 H  s          
+    35     -0.112398  5 H  s                 21     -0.101358  3 O  py         
 
- Vector   10  Occ=0.000000D+00  E= 6.733460D-02
+ Vector   10  Occ=0.000000D+00  E= 6.684286D-02
               MO Center= -3.0D-01, -5.5D-01,  5.8D-07, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.316175  3 O  s                 38     -0.701534  6 H  s          
-    40     -0.701535  7 H  s                 10      0.566205  2 C  py         
-     6      0.278360  2 C  py                24     -0.237630  3 O  px         
-     2     -0.201349  1 H  s                 34     -0.198603  4 H  s          
-    36     -0.198601  5 H  s                 19      0.189236  3 O  s          
+    23      1.314502  3 O  s                 38     -0.701361  6 H  s          
+    40     -0.701361  7 H  s                 10      0.565157  2 C  py         
+     6      0.278254  2 C  py                24     -0.237493  3 O  px         
+     2     -0.200218  1 H  s                 34     -0.198189  4 H  s          
+    36     -0.198187  5 H  s                 19      0.189473  3 O  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.630062D-01
-              MO Center= -3.3D-01, -1.0D+00, -1.1D-04, r^2= 3.0D+00
+ Vector   11  Occ=0.000000D+00  E= 1.625847D-01
+              MO Center= -3.4D-01, -1.0D+00, -8.0D-05, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.161476  6 H  s                 40     -1.161398  7 H  s          
-    26      0.677797  3 O  pz                34     -0.382652  4 H  s          
-    36      0.382829  5 H  s                 22      0.363452  3 O  pz         
-    11      0.281964  2 C  pz                37      0.151577  6 H  s          
-    39     -0.151571  7 H  s                  7      0.130473  2 C  pz         
+    38      1.160578  6 H  s                 40     -1.160519  7 H  s          
+    26      0.678004  3 O  pz                34     -0.379478  4 H  s          
+    36      0.379608  5 H  s                 22      0.364013  3 O  pz         
+    11      0.278999  2 C  pz                37      0.151851  6 H  s          
+    39     -0.151846  7 H  s                  7      0.129625  2 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 1.636785D-01
-              MO Center= -6.1D-02,  7.6D-01,  1.0D-04, r^2= 3.0D+00
+ Vector   12  Occ=0.000000D+00  E= 1.635068D-01
+              MO Center= -6.2D-02,  7.5D-01,  7.8D-05, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.166845  2 C  s                  2     -0.846410  1 H  s          
-    34     -0.747455  4 H  s                 36     -0.747363  5 H  s          
-    25     -0.674382  3 O  py                10     -0.562232  2 C  py         
-    23     -0.435911  3 O  s                 21     -0.322657  3 O  py         
-    38     -0.319062  6 H  s                 40     -0.319336  7 H  s          
+     8      2.156285  2 C  s                  2     -0.840315  1 H  s          
+    34     -0.740897  4 H  s                 36     -0.740829  5 H  s          
+    25     -0.677560  3 O  py                10     -0.568962  2 C  py         
+    23     -0.433678  3 O  s                 21     -0.324612  3 O  py         
+    38     -0.323394  6 H  s                 40     -0.323598  7 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.881336D-01
-              MO Center=  3.1D-02,  3.1D-01,  3.7D-06, r^2= 3.8D+00
+ Vector   13  Occ=0.000000D+00  E= 1.878923D-01
+              MO Center=  3.2D-02,  3.2D-01,  3.7D-06, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.208868  2 C  s                 34     -0.913956  4 H  s          
-    36     -0.913950  5 H  s                 10      0.892108  2 C  py         
-     2     -0.657719  1 H  s                 38      0.619133  6 H  s          
-    40      0.619138  7 H  s                 25      0.459073  3 O  py         
-     6      0.312334  2 C  py                23     -0.289943  3 O  s          
+     8      1.224735  2 C  s                 34     -0.917747  4 H  s          
+    36     -0.917741  5 H  s                 10      0.887017  2 C  py         
+     2     -0.666618  1 H  s                 38      0.615680  6 H  s          
+    40      0.615684  7 H  s                 25      0.453825  3 O  py         
+     6      0.310664  2 C  py                23     -0.291877  3 O  s          
 
- Vector   14  Occ=0.000000D+00  E= 2.121124D-01
-              MO Center=  4.6D-01,  9.0D-01, -2.5D-05, r^2= 3.2D+00
+ Vector   14  Occ=0.000000D+00  E= 2.121561D-01
+              MO Center=  4.6D-01,  9.0D-01, -2.6D-05, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.543453  4 H  s                 36      1.543502  5 H  s          
-    11      1.410102  2 C  pz                 7      0.356453  2 C  pz         
-    26     -0.335077  3 O  pz                38     -0.317912  6 H  s          
-    40      0.317914  7 H  s                 22     -0.130631  3 O  pz         
-    33     -0.105852  4 H  s                 35      0.105855  5 H  s          
+    34     -1.543978  4 H  s                 36      1.544028  5 H  s          
+    11      1.410514  2 C  pz                 7      0.356739  2 C  pz         
+    26     -0.333405  3 O  pz                38     -0.315314  6 H  s          
+    40      0.315315  7 H  s                 22     -0.129935  3 O  pz         
+    33     -0.106069  4 H  s                 35      0.106072  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 2.148175D-01
-              MO Center= -5.1D-01,  1.1D+00,  2.3D-05, r^2= 2.9D+00
+ Vector   15  Occ=0.000000D+00  E= 2.147678D-01
+              MO Center= -5.1D-01,  1.1D+00,  2.4D-05, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.889191  1 H  s                  9      1.430374  2 C  px         
-    34     -0.880419  4 H  s                 36     -0.880341  5 H  s          
-     5      0.392541  2 C  px                24     -0.195420  3 O  px         
-    10     -0.187654  2 C  py                 1      0.116481  1 H  s          
-    25     -0.099032  3 O  py                38     -0.063881  6 H  s          
+     2      1.888190  1 H  s                  9      1.430672  2 C  px         
+    34     -0.881704  4 H  s                 36     -0.881623  5 H  s          
+     5      0.392685  2 C  px                24     -0.194862  3 O  px         
+    10     -0.185637  2 C  py                 1      0.116522  1 H  s          
+    25     -0.097828  3 O  py                38     -0.062365  6 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 5.445258D-01
-              MO Center=  7.5D-02,  9.5D-01, -9.2D-09, r^2= 1.9D+00
+ Vector   16  Occ=0.000000D+00  E= 5.443903D-01
+              MO Center=  7.5D-02,  9.5D-01, -9.5D-09, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.513387  2 C  py                 6     -0.937227  2 C  py         
-    23      0.824948  3 O  s                  8     -0.633672  2 C  s          
-    25      0.311349  3 O  py                 4      0.304078  2 C  s          
-     9     -0.197053  2 C  px                 1     -0.189774  1 H  s          
-    21     -0.181005  3 O  py                19     -0.177773  3 O  s          
+    10      1.513454  2 C  py                 6     -0.937608  2 C  py         
+    23      0.825022  3 O  s                  8     -0.633978  2 C  s          
+    25      0.311562  3 O  py                 4      0.303624  2 C  s          
+     9     -0.193255  2 C  px                 1     -0.188868  1 H  s          
+    21     -0.180648  3 O  py                19     -0.177944  3 O  s          
 
- Vector   17  Occ=0.000000D+00  E= 5.800674D-01
+ Vector   17  Occ=0.000000D+00  E= 5.796909D-01
               MO Center= -1.7D-01,  6.0D-01,  1.2D-06, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.512089  2 C  pz                 7     -0.711657  2 C  pz         
-    33     -0.405908  4 H  s                 35      0.405910  5 H  s          
-    34     -0.241689  4 H  s                 36      0.241690  5 H  s          
-    37      0.234368  6 H  s                 39     -0.234368  7 H  s          
-    14     -0.176143  2 C  dxz               31      0.092380  3 O  dyz        
+    11      1.511593  2 C  pz                 7     -0.711702  2 C  pz         
+    33     -0.405734  4 H  s                 35      0.405735  5 H  s          
+    34     -0.241620  4 H  s                 36      0.241621  5 H  s          
+    37      0.234756  6 H  s                 39     -0.234756  7 H  s          
+    14     -0.176102  2 C  dxz               31      0.092428  3 O  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 5.909843D-01
-              MO Center=  2.5D-01,  6.8D-01, -1.2D-06, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 5.908936D-01
+              MO Center=  2.5D-01,  6.8D-01, -1.1D-06, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.693992  2 C  px                 5     -0.736430  2 C  px         
-     1      0.430037  1 H  s                  2      0.426668  1 H  s          
-    33     -0.250010  4 H  s                 35     -0.250008  5 H  s          
-    34     -0.232549  4 H  s                 36     -0.232548  5 H  s          
-    23      0.187706  3 O  s                 10      0.170858  2 C  py         
+     9      1.694866  2 C  px                 5     -0.736677  2 C  px         
+     1      0.430625  1 H  s                  2      0.427493  1 H  s          
+    33     -0.249571  4 H  s                 35     -0.249569  5 H  s          
+    34     -0.232698  4 H  s                 36     -0.232697  5 H  s          
+    23      0.185832  3 O  s                 10      0.167009  2 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 8.041823D-01
-              MO Center= -4.2D-02, -3.0D-01,  1.8D-07, r^2= 2.7D+00
+ Vector   19  Occ=0.000000D+00  E= 8.038678D-01
+              MO Center= -4.3D-02, -3.0D-01,  1.8D-07, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.462195  2 C  pz                34     -0.882615  4 H  s          
-    36      0.882615  5 H  s                 38      0.680289  6 H  s          
-    40     -0.680289  7 H  s                 37     -0.669458  6 H  s          
-    39      0.669458  7 H  s                  7     -0.593519  2 C  pz         
-    26     -0.452285  3 O  pz                31     -0.279372  3 O  dyz        
+    11      1.460716  2 C  pz                34     -0.880427  4 H  s          
+    36      0.880427  5 H  s                 38      0.682123  6 H  s          
+    40     -0.682123  7 H  s                 37     -0.670048  6 H  s          
+    39      0.670048  7 H  s                  7     -0.592775  2 C  pz         
+    26     -0.449926  3 O  pz                31     -0.279657  3 O  dyz        
 
- Vector   20  Occ=0.000000D+00  E= 8.205511D-01
-              MO Center= -2.4D-01, -9.5D-01, -7.4D-08, r^2= 1.8D+00
+ Vector   20  Occ=0.000000D+00  E= 8.197455D-01
+              MO Center= -2.4D-01, -9.6D-01, -7.0D-08, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.755446  6 H  s                 39      0.755446  7 H  s          
-    23      0.561757  3 O  s                 38     -0.534957  6 H  s          
-    40     -0.534957  7 H  s                  2     -0.462421  1 H  s          
-    25      0.450386  3 O  py                 9     -0.431458  2 C  px         
-    20      0.372657  3 O  px                19     -0.308382  3 O  s          
+    37      0.756242  6 H  s                 39      0.756242  7 H  s          
+    23      0.563397  3 O  s                 38     -0.536807  6 H  s          
+    40     -0.536807  7 H  s                  2     -0.459571  1 H  s          
+    25      0.448197  3 O  py                 9     -0.430888  2 C  px         
+    20      0.371678  3 O  px                19     -0.308639  3 O  s          
 
- Vector   21  Occ=0.000000D+00  E= 8.919298D-01
-              MO Center=  1.9D-02,  1.5D-01, -3.4D-08, r^2= 2.4D+00
+ Vector   21  Occ=0.000000D+00  E= 8.917024D-01
+              MO Center=  1.9D-02,  1.5D-01, -3.2D-08, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.451554  2 C  px                 2      1.309084  1 H  s          
-    24     -0.896054  3 O  px                 5     -0.680228  2 C  px         
-    20      0.656451  3 O  px                34     -0.656001  4 H  s          
-    36     -0.656001  5 H  s                  1     -0.390559  1 H  s          
-    33      0.320840  4 H  s                 35      0.320840  5 H  s          
+     9      1.450729  2 C  px                 2      1.307905  1 H  s          
+    24     -0.896737  3 O  px                 5     -0.679691  2 C  px         
+    20      0.656998  3 O  px                34     -0.654856  4 H  s          
+    36     -0.654857  5 H  s                  1     -0.390395  1 H  s          
+    33      0.320092  4 H  s                 35      0.320093  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 9.299530D-01
-              MO Center= -1.3D-01,  5.5D-01, -1.6D-08, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 9.296576D-01
+              MO Center= -1.3D-01,  5.5D-01, -5.8D-09, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.809930  1 H  s                 23     -0.700856  3 O  s          
-     2     -0.632569  1 H  s                 33      0.534174  4 H  s          
-    35      0.534174  5 H  s                 25     -0.441662  3 O  py         
-    19      0.431676  3 O  s                 21      0.401104  3 O  py         
-     6     -0.335541  2 C  py                 8     -0.228254  2 C  s          
+     1      0.809087  1 H  s                 23     -0.700568  3 O  s          
+     2     -0.632495  1 H  s                 33      0.534842  4 H  s          
+    35      0.534842  5 H  s                 25     -0.440903  3 O  py         
+    19      0.431707  3 O  s                 21      0.401247  3 O  py         
+     6     -0.335776  2 C  py                 9     -0.227553  2 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 9.446401D-01
-              MO Center=  1.9D-01,  2.7D-01,  3.1D-07, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 9.443638D-01
+              MO Center=  1.9D-01,  2.8D-01,  2.9D-07, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.078425  4 H  s                 36     -1.078424  5 H  s          
-    11     -0.794622  2 C  pz                38      0.654627  6 H  s          
-    40     -0.654627  7 H  s                 33     -0.607945  4 H  s          
-    35      0.607945  5 H  s                  7      0.574647  2 C  pz         
-    26      0.492172  3 O  pz                22     -0.485019  3 O  pz         
+    34      1.079720  4 H  s                 36     -1.079719  5 H  s          
+    11     -0.797085  2 C  pz                38      0.654315  6 H  s          
+    40     -0.654315  7 H  s                 33     -0.608071  4 H  s          
+    35      0.608071  5 H  s                  7      0.575051  2 C  pz         
+    26      0.495305  3 O  pz                22     -0.485720  3 O  pz         
 
- Vector   24  Occ=0.000000D+00  E= 9.649998D-01
-              MO Center=  2.0D-01, -5.9D-02, -3.9D-07, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 9.647693D-01
+              MO Center=  2.0D-01, -5.8D-02, -3.9D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.208394  2 C  s                 23      0.989333  3 O  s          
-    34     -0.748209  4 H  s                 36     -0.748209  5 H  s          
-    19     -0.542197  3 O  s                 24      0.535982  3 O  px         
-    25     -0.502953  3 O  py                 4     -0.495513  2 C  s          
-     2      0.438636  1 H  s                  1     -0.417716  1 H  s          
+     8      1.202575  2 C  s                 23      0.987570  3 O  s          
+    34     -0.747390  4 H  s                 36     -0.747391  5 H  s          
+    19     -0.541108  3 O  s                 24      0.535057  3 O  px         
+    25     -0.505079  3 O  py                 4     -0.492573  2 C  s          
+     2      0.444845  1 H  s                  1     -0.420547  1 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.034235D+00
-              MO Center= -3.6D-02,  6.3D-01, -6.1D-07, r^2= 2.8D+00
+ Vector   25  Occ=0.000000D+00  E= 1.034035D+00
+              MO Center= -3.4D-02,  6.4D-01, -6.3D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.929588  2 C  s                  4     -1.721814  2 C  s          
-     2     -1.253740  1 H  s                 34     -1.139054  4 H  s          
-    36     -1.139056  5 H  s                 10      0.608356  2 C  py         
-    25      0.478469  3 O  py                21     -0.422252  3 O  py         
-    23     -0.298158  3 O  s                 38      0.244698  6 H  s          
+     8      3.930678  2 C  s                  4     -1.722414  2 C  s          
+     2     -1.252615  1 H  s                 34     -1.140269  4 H  s          
+    36     -1.140271  5 H  s                 10      0.607322  2 C  py         
+    25      0.477983  3 O  py                21     -0.421722  3 O  py         
+    23     -0.293297  3 O  s                 38      0.243120  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.078603D+00
-              MO Center=  1.5D-01, -3.0D-01, -2.2D-07, r^2= 2.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.078267D+00
+              MO Center=  1.5D-01, -2.9D-01, -2.1D-07, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.567461  3 O  pz                22     -0.853739  3 O  pz         
-    38      0.697461  6 H  s                 40     -0.697455  7 H  s          
-    34     -0.455714  4 H  s                 36      0.455712  5 H  s          
-     7     -0.363499  2 C  pz                14      0.312461  2 C  dxz        
-    33      0.296719  4 H  s                 35     -0.296716  5 H  s          
+    26      1.566160  3 O  pz                22     -0.853033  3 O  pz         
+    38      0.695369  6 H  s                 40     -0.695363  7 H  s          
+    34     -0.457028  4 H  s                 36      0.457027  5 H  s          
+     7     -0.363927  2 C  pz                14      0.312855  2 C  dxz        
+    33      0.297518  4 H  s                 35     -0.297515  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.098886D+00
-              MO Center= -2.5D-01, -6.6D-01,  1.0D-06, r^2= 2.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.098388D+00
+              MO Center= -2.5D-01, -6.6D-01,  1.1D-06, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.361189  2 C  s                 25     -1.443773  3 O  py         
-    23      1.393097  3 O  s                 24     -0.806129  3 O  px         
-     4     -0.774620  2 C  s                 38     -0.777081  6 H  s          
-    40     -0.777086  7 H  s                 19     -0.735209  3 O  s          
-     2     -0.647215  1 H  s                 21      0.524594  3 O  py         
+     8      2.357877  2 C  s                 25     -1.443298  3 O  py         
+    23      1.393140  3 O  s                 24     -0.805300  3 O  px         
+     4     -0.773671  2 C  s                 38     -0.776216  6 H  s          
+    40     -0.776221  7 H  s                 19     -0.735422  3 O  s          
+     2     -0.648096  1 H  s                 21      0.524805  3 O  py         
 
- Vector   28  Occ=0.000000D+00  E= 1.440079D+00
-              MO Center=  7.7D-03,  7.1D-02, -9.8D-08, r^2= 1.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.439807D+00
+              MO Center=  7.9D-03,  7.1D-02, -1.0D-07, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.174760  2 C  s                 23     -2.824059  3 O  s          
-    25     -1.009884  3 O  py                19      0.937653  3 O  s          
-     4     -0.898565  2 C  s                 10     -0.790011  2 C  py         
-    28      0.779012  3 O  dxy               13     -0.705199  2 C  dxy        
-    34     -0.462243  4 H  s                 36     -0.462243  5 H  s          
+     8      3.176178  2 C  s                 23     -2.824753  3 O  s          
+    25     -1.009981  3 O  py                19      0.937933  3 O  s          
+     4     -0.899567  2 C  s                 10     -0.791088  2 C  py         
+    28      0.779017  3 O  dxy               13     -0.705205  2 C  dxy        
+    34     -0.462526  4 H  s                 36     -0.462526  5 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.527180D+00
-              MO Center=  4.7D-02, -1.7D-01,  1.1D-07, r^2= 1.5D+00
+ Vector   29  Occ=0.000000D+00  E= 1.526811D+00
+              MO Center=  4.7D-02, -1.7D-01,  9.7D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.779055  3 O  s                  8     -2.361098  2 C  s          
-    19     -0.956789  3 O  s                 25      0.736266  3 O  py         
-    13     -0.719627  2 C  dxy               28      0.680845  3 O  dxy        
-    10      0.641772  2 C  py                32     -0.611265  3 O  dzz        
-     4      0.604830  2 C  s                 30     -0.385323  3 O  dyy        
+    23      2.779601  3 O  s                  8     -2.363365  2 C  s          
+    19     -0.957106  3 O  s                 25      0.736537  3 O  py         
+    13     -0.720365  2 C  dxy               28      0.680923  3 O  dxy        
+    10      0.642780  2 C  py                32     -0.610663  3 O  dzz        
+     4      0.606095  2 C  s                 30     -0.385611  3 O  dyy        
 
- Vector   30  Occ=0.000000D+00  E= 1.532223D+00
-              MO Center=  1.1D-01, -2.3D-01, -1.3D-07, r^2= 1.2D+00
+ Vector   30  Occ=0.000000D+00  E= 1.532171D+00
+              MO Center=  1.1D-01, -2.3D-01, -1.2D-07, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.970593  3 O  dyz               16      0.933193  2 C  dyz        
-    29      0.857664  3 O  dxz               26      0.458213  3 O  pz         
-    14     -0.278259  2 C  dxz               37      0.175628  6 H  s          
-    39     -0.175630  7 H  s                 38      0.116561  6 H  s          
-    40     -0.116562  7 H  s                 33     -0.108285  4 H  s          
+    31     -0.970120  3 O  dyz               16      0.933234  2 C  dyz        
+    29      0.858643  3 O  dxz               26      0.458524  3 O  pz         
+    14     -0.277197  2 C  dxz               37      0.175712  6 H  s          
+    39     -0.175713  7 H  s                 38      0.116369  6 H  s          
+    40     -0.116370  7 H  s                 33     -0.108009  4 H  s          
 
- Vector   31  Occ=0.000000D+00  E= 1.953705D+00
+ Vector   31  Occ=0.000000D+00  E= 1.953337D+00
               MO Center= -3.3D-02,  8.5D-02, -3.9D-08, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.804226  3 O  s                  8     -1.075279  2 C  s          
-    19     -0.826203  3 O  s                 27     -0.733559  3 O  dxx        
-    12     -0.506383  2 C  dxx               15      0.496131  2 C  dyy        
-    25      0.491235  3 O  py                 1      0.466469  1 H  s          
-    24     -0.428353  3 O  px                 9      0.375407  2 C  px         
+    23      1.800957  3 O  s                  8     -1.074658  2 C  s          
+    19     -0.825549  3 O  s                 27     -0.733625  3 O  dxx        
+    12     -0.505450  2 C  dxx               15      0.496921  2 C  dyy        
+    25      0.491588  3 O  py                 1      0.465989  1 H  s          
+    24     -0.426512  3 O  px                 9      0.374000  2 C  px         
 
- Vector   32  Occ=0.000000D+00  E= 2.052331D+00
+ Vector   32  Occ=0.000000D+00  E= 2.051943D+00
               MO Center=  5.7D-02,  1.3D-01,  2.2D-07, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.151953  3 O  s                 17      0.677464  2 C  dzz        
-    24     -0.620029  3 O  px                 9      0.592515  2 C  px         
-    13     -0.570291  2 C  dxy               15     -0.532724  2 C  dyy        
-    32      0.490933  3 O  dzz               37     -0.472921  6 H  s          
-    39     -0.472923  7 H  s                 28     -0.450165  3 O  dxy        
+    23      1.154352  3 O  s                 17      0.676062  2 C  dzz        
+    24     -0.620073  3 O  px                 9      0.592427  2 C  px         
+    13     -0.570767  2 C  dxy               15     -0.531778  2 C  dyy        
+    32      0.492563  3 O  dzz               37     -0.473761  6 H  s          
+    39     -0.473763  7 H  s                 28     -0.448912  3 O  dxy        
 
- Vector   33  Occ=0.000000D+00  E= 2.083730D+00
-              MO Center=  3.0D-03,  2.1D-01, -1.7D-07, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.083415D+00
+              MO Center=  2.6D-03,  2.1D-01, -1.7D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.165310  2 C  dyz               14     -0.946795  2 C  dxz        
-    26      0.908639  3 O  pz                29     -0.836999  3 O  dxz        
-    31      0.780913  3 O  dyz               11     -0.762827  2 C  pz         
-    37      0.340847  6 H  s                 39     -0.340845  7 H  s          
-    33      0.277436  4 H  s                 35     -0.277435  5 H  s          
+    16      1.168119  2 C  dyz               14     -0.942360  2 C  dxz        
+    26      0.908964  3 O  pz                29     -0.838897  3 O  dxz        
+    31      0.779827  3 O  dyz               11     -0.761807  2 C  pz         
+    37      0.341327  6 H  s                 39     -0.341325  7 H  s          
+    33      0.275959  4 H  s                 35     -0.275958  5 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.267137D+00
-              MO Center=  1.1D-02, -1.1D-01, -3.5D-07, r^2= 1.5D+00
+ Vector   34  Occ=0.000000D+00  E= 2.266714D+00
+              MO Center=  1.1D-02, -1.1D-01, -3.6D-07, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.776049  3 O  s                 28      1.024525  3 O  dxy        
-     8     -0.962977  2 C  s                 12      0.699903  2 C  dxx        
-    27     -0.623699  3 O  dxx               37     -0.556559  6 H  s          
-    39     -0.556559  7 H  s                 19     -0.552788  3 O  s          
-    17     -0.462608  2 C  dzz                1     -0.456682  1 H  s          
+    23      1.770788  3 O  s                 28      1.029296  3 O  dxy        
+     8     -0.961138  2 C  s                 12      0.698201  2 C  dxx        
+    27     -0.622615  3 O  dxx               37     -0.555397  6 H  s          
+    39     -0.555397  7 H  s                 19     -0.551750  3 O  s          
+    17     -0.462090  2 C  dzz                1     -0.454992  1 H  s          
 
- Vector   35  Occ=0.000000D+00  E= 2.274752D+00
-              MO Center=  1.1D-01,  7.4D-01,  5.0D-07, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 2.274328D+00
+              MO Center=  1.1D-01,  7.4D-01,  5.1D-07, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.601894  2 C  dxz               16      1.062380  2 C  dyz        
-    33     -0.665197  4 H  s                 35      0.665194  5 H  s          
-    31      0.477049  3 O  dyz               11      0.407161  2 C  pz         
-    29     -0.164782  3 O  dxz                7      0.145348  2 C  pz         
-    34      0.089409  4 H  s                 36     -0.089410  5 H  s          
+    14      1.604708  2 C  dxz               16      1.058359  2 C  dyz        
+    33     -0.665782  4 H  s                 35      0.665779  5 H  s          
+    31      0.475005  3 O  dyz               11      0.409013  2 C  pz         
+    29     -0.163125  3 O  dxz                7      0.145470  2 C  pz         
+    34      0.088862  4 H  s                 36     -0.088862  5 H  s          
 
- Vector   36  Occ=0.000000D+00  E= 2.288771D+00
-              MO Center=  1.0D-02,  4.4D-01, -2.1D-07, r^2= 1.3D+00
+ Vector   36  Occ=0.000000D+00  E= 2.287954D+00
+              MO Center=  1.0D-02,  4.4D-01, -2.2D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.404452  2 C  dxy               28      1.027250  3 O  dxy        
-     1      0.608933  1 H  s                 17      0.566153  2 C  dzz        
-    23      0.499444  3 O  s                 12     -0.485441  2 C  dxx        
-     8     -0.348117  2 C  s                 33     -0.262398  4 H  s          
-    35     -0.262401  5 H  s                 37     -0.179406  6 H  s          
+    13      1.403230  2 C  dxy               28      1.022925  3 O  dxy        
+     1      0.610419  1 H  s                 17      0.568069  2 C  dzz        
+    23      0.491660  3 O  s                 12     -0.488514  2 C  dxx        
+     8     -0.343778  2 C  s                 33     -0.263273  4 H  s          
+    35     -0.263276  5 H  s                 37     -0.177008  6 H  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.523296D+00
-              MO Center=  3.3D-03, -7.2D-01,  1.4D-08, r^2= 9.6D-01
+ Vector   37  Occ=0.000000D+00  E= 2.521784D+00
+              MO Center=  3.1D-03, -7.2D-01,  1.5D-08, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.570236  3 O  dxz               31      1.471331  3 O  dyz        
-    37     -0.937347  6 H  s                 39      0.937347  7 H  s          
-    26     -0.925744  3 O  pz                14     -0.302889  2 C  dxz        
-    16      0.147994  2 C  dyz               11      0.144498  2 C  pz         
-    33      0.070264  4 H  s                 35     -0.070264  5 H  s          
+    29      1.567332  3 O  dxz               31      1.472249  3 O  dyz        
+    37     -0.935622  6 H  s                 39      0.935622  7 H  s          
+    26     -0.923430  3 O  pz                14     -0.303822  2 C  dxz        
+    16      0.149505  2 C  dyz               11      0.143365  2 C  pz         
+    33      0.070662  4 H  s                 35     -0.070662  5 H  s          
 
- Vector   38  Occ=0.000000D+00  E= 2.713395D+00
-              MO Center=  4.2D-02, -2.4D-02,  6.1D-09, r^2= 1.5D+00
+ Vector   38  Occ=0.000000D+00  E= 2.713012D+00
+              MO Center=  4.2D-02, -2.3D-02,  6.2D-09, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -1.972471  3 O  s                  8      1.815764  2 C  s          
-    25     -1.530751  3 O  py                30     -0.980783  3 O  dyy        
-    15      0.945399  2 C  dyy               10     -0.881384  2 C  py         
-    32      0.810470  3 O  dzz                6     -0.671329  2 C  py         
-    27      0.584522  3 O  dxx               17     -0.560270  2 C  dzz        
+    23     -1.974672  3 O  s                  8      1.817259  2 C  s          
+    25     -1.530159  3 O  py                30     -0.979910  3 O  dyy        
+    15      0.945737  2 C  dyy               10     -0.881813  2 C  py         
+    32      0.809801  3 O  dzz                6     -0.670660  2 C  py         
+    27      0.584893  3 O  dxx               17     -0.560483  2 C  dzz        
 
- Vector   39  Occ=0.000000D+00  E= 3.693627D+00
-              MO Center=  4.4D-02, -6.6D-01,  1.5D-09, r^2= 1.2D+00
+ Vector   39  Occ=0.000000D+00  E= 3.693004D+00
+              MO Center=  4.4D-02, -6.6D-01,  1.8D-09, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      4.903048  3 O  s                 27     -1.784791  3 O  dxx        
-    32     -1.727131  3 O  dzz               30     -1.572452  3 O  dyy        
-     8     -0.870823  2 C  s                  4      0.708888  2 C  s          
-    18     -0.511026  3 O  s                 38     -0.504081  6 H  s          
-    40     -0.504081  7 H  s                 10      0.479509  2 C  py         
+    23      4.901478  3 O  s                 27     -1.784674  3 O  dxx        
+    32     -1.726750  3 O  dzz               30     -1.572078  3 O  dyy        
+     8     -0.870797  2 C  s                  4      0.709483  2 C  s          
+    18     -0.510957  3 O  s                 38     -0.503567  6 H  s          
+    40     -0.503567  7 H  s                 10      0.479830  2 C  py         
 
- Vector   40  Occ=0.000000D+00  E= 4.228506D+00
-              MO Center=  4.1D-02,  7.3D-01, -9.1D-09, r^2= 9.6D-01
+ Vector   40  Occ=0.000000D+00  E= 4.228344D+00
+              MO Center=  4.1D-02,  7.3D-01, -9.4D-09, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      2.859183  2 C  s                  8      2.435127  2 C  s          
-    15     -1.990136  2 C  dyy               12     -1.826836  2 C  dxx        
-    17     -1.818837  2 C  dzz               23     -1.288867  3 O  s          
-    30      0.676542  3 O  dyy               34     -0.542731  4 H  s          
-    36     -0.542731  5 H  s                  2     -0.524971  1 H  s          
+     4      2.859041  2 C  s                  8      2.435565  2 C  s          
+    15     -1.989752  2 C  dyy               12     -1.826872  2 C  dxx        
+    17     -1.818880  2 C  dzz               23     -1.289966  3 O  s          
+    30      0.676498  3 O  dyy               34     -0.542772  4 H  s          
+    36     -0.542772  5 H  s                  2     -0.524786  1 H  s          
 
 
  center of mass
  --------------
- x =   0.04173335 y =  -0.05344565 z =   0.00000001
+ x =   0.04164109 y =  -0.05289740 z =   0.00000001
 
  moments of inertia (a.u.)
  ------------------
-          85.677370672454          -2.536329455504          -0.000000115533
-          -2.536329455504          17.512903656401           0.000000826096
-          -0.000000115533           0.000000826096          82.273720362285
+          85.709512769653          -2.542012916767          -0.000000114832
+          -2.542012916767          17.525086681897           0.000000836372
+          -0.000000114832           0.000000836372          82.300828601118
 
      Multipole analysis of the density
      ---------------------------------
@@ -1944,23 +1954,31 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -9.000000     -9.000000     19.000000
 
-     1   1 0 0     -0.701794     -0.437892     -0.437892      0.173990
-     1   0 1 0     -0.752053     -0.405143     -0.405143      0.058232
+     1   1 0 0     -0.700759     -0.436663     -0.436663      0.172567
+     1   0 1 0     -0.751163     -0.408856     -0.408856      0.066550
      1   0 0 1      0.000000     -0.000000     -0.000000      0.000000
 
-     2   2 0 0     -8.427958     -7.689837     -7.689837      6.951716
-     2   1 1 0      1.747811     -0.534362     -0.534362      2.816535
+     2   2 0 0     -8.426035     -7.690677     -7.690677      6.955319
+     2   1 1 0      1.748416     -0.535885     -0.535885      2.820186
      2   1 0 1      0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0     -4.692573    -26.332542    -26.332542     47.972511
+     2   0 2 0     -4.688317    -26.336506    -26.336506     47.984694
      2   0 1 1     -0.000000      0.000000      0.000000     -0.000001
-     2   0 0 2     -6.084785     -8.230931     -8.230931     10.377076
+     2   0 0 2     -6.079483     -8.232550     -8.232550     10.385618
 
 
- Parallel integral file used       7 records with       0 large values
+ Parallel integral file used       8 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-2.4D-03 hess= 1.1D-03 energy=   -116.080807 mode=downhill
- new step= 1.13                   predicted energy=   -116.080826
+     step= 1.00 grad=-2.3D-03 hess= 1.0D-03 energy=   -116.080630 mode=downhill
+ new step= 1.14                   predicted energy=   -116.080649
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   1
@@ -1974,13 +1992,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 H                    1.0000    -0.99505655     1.10170896    -0.00000002
-    2 C                    6.0000     0.03903823     0.77494021    -0.00000001
-    3 O                    8.0000     0.05273958    -0.70279926     0.00000001
-    4 H                    1.0000     0.57865111     1.04441270     0.90113922
-    5 H                    1.0000     0.57865114     1.04441271    -0.90113922
-    6 H                    1.0000    -0.35699378    -1.09144065    -0.80007409
-    7 H                    1.0000    -0.35699373    -1.09144069     0.80007410
+    1 H                    1.0000    -0.99540999     1.10162351    -0.00000002
+    2 C                    6.0000     0.03903799     0.77554074    -0.00000001
+    3 O                    8.0000     0.05263847    -0.70250753     0.00000001
+    4 H                    1.0000     0.57887644     1.04427463     0.90124175
+    5 H                    1.0000     0.57887647     1.04427464    -0.90124175
+    6 H                    1.0000    -0.35699171    -1.09170597    -0.80080229
+    7 H                    1.0000    -0.35699166    -1.09170602     0.80080230
 
       Atomic Mass 
       ----------- 
@@ -1990,13 +2008,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      46.3412586152
+ Effective nuclear repulsion energy (a.u.)      46.3288190856
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.1972953279     0.0659519402     0.0000001169
+     0.1959555919     0.0754851372     0.0000001206
 
 
                                  NWChem DFT Module
@@ -2031,33 +2049,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -1.88038423    2.08192806   -0.00000004     1.200
-     2    0.07377157    1.46442466   -0.00000001     1.850
-     3    0.09966335   -1.32809802    0.00000002     1.520
-     4    1.09349204    1.97365383    1.70290621     1.200
-     5    1.09349210    1.97365385   -1.70290621     1.200
-     6   -0.67462042   -2.06252375   -1.51192079     1.200
-     7   -0.67462032   -2.06252384    1.51192081     1.200
+     1   -1.88105213    2.08176658   -0.00000004     1.200
+     2    0.07377110    1.46555950   -0.00000001     1.850
+     3    0.09947229   -1.32754673    0.00000002     1.520
+     4    1.09391785    1.97339290    1.70309995     1.200
+     5    1.09391791    1.97339292   -1.70309995     1.200
+     6   -0.67461652   -2.06302515   -1.51329690     1.200
+     7   -0.67461642   -2.06302523    1.51329692     1.200
  number of segments per atom =        128
  number of   points per atom =        128
  atom (   nspa,  nppa )
@@ -2070,13 +2073,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     6 (     70,     0 )       0
     7 (     70,     0 )       0
  number of -cosmo- surface points =      412
- molecular surface =     65.074 angstrom**2
- molecular volume  =     31.255 angstrom**3
+ molecular surface =     65.086 angstrom**2
+ molecular volume  =     31.260 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
- G(SMD-CDS) energy (kcal/mol)  =     3.264
- SMD-CDS SASA (angstrom**2)    =    89.676
+ G(SMD-CDS) energy (kcal/mol)  =     3.266
+ SMD-CDS SASA (angstrom**2)    =    89.695
 
   Caching 1-el integrals 
 
@@ -2091,7 +2109,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -2131,7 +2149,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -2147,66 +2165,66 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
-   Time after variat. SCF:      9.4
-   Time prior to 1st pass:      9.4
+   Time after variat. SCF:      7.9
+   Time prior to 1st pass:      7.9
 
  Integral file          = ./CH3OH2pWat_SMD_M062X_opt_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   = 143629
+ Max. records in memory =      5        Max. records in file   = 120028
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 3.198D+04 #integrals = 2.882D+05 #direct =  0.0% #cached =100.0%
 
 
-File balance: exchanges=     0  moved=     0  time=   0.0
+File balance: exchanges=     4  moved=     0  time=   0.0
 
 
  Grid_pts file          = ./CH3OH2pWat_SMD_M062X_opt_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     14        Max. recs in file   =    765967
+ Max. records in memory =     14        Max. recs in file   =    640101
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667292
+           Heap Space remaining (MW):       12.60            12601756
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.9510544794 -1.62D+02  3.53D-03  8.72D-03     9.7
- d= 0,ls=0.0,diis     2   -115.9528662340 -1.81D-03  4.83D-04  6.28D-04     9.9
- d= 0,ls=0.0,diis     3   -115.9529405982 -7.44D-05  1.77D-04  6.77D-05    10.1
- d= 0,ls=0.0,diis     4   -115.9529461708 -5.57D-06  5.73D-05  2.44D-05    10.3
- d= 0,ls=0.0,diis     5   -115.9529483639 -2.19D-06  1.27D-05  3.58D-07    10.4
- d= 0,ls=0.0,diis     6   -115.9529484092 -4.53D-08  2.83D-06  3.25D-08    10.6
+ d= 0,ls=0.0,diis     1   -115.9510954740 -1.62D+02  3.49D-03  8.54D-03     8.3
+ d= 0,ls=0.0,diis     2   -115.9528781303 -1.78D-03  4.77D-04  6.06D-04     8.5
+ d= 0,ls=0.0,diis     3   -115.9529506496 -7.25D-05  1.74D-04  6.23D-05     8.8
+ d= 0,ls=0.0,diis     4   -115.9529558235 -5.17D-06  5.57D-05  2.34D-05     9.0
+ d= 0,ls=0.0,diis     5   -115.9529579198 -2.10D-06  1.25D-05  3.55D-07     9.2
+ d= 0,ls=0.0,diis     6   -115.9529579653 -4.54D-08  2.70D-06  2.82D-08     9.4
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667292
+           Heap Space remaining (MW):       12.60            12601756
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -116.0792322820 -1.26D-01  3.06D-03  6.42D-03    11.1
- d= 0,ls=0.0,diis     2   -116.0807411773 -1.51D-03  6.66D-04  3.56D-04    11.5
- d= 0,ls=0.0,diis     3   -116.0808101800 -6.90D-05  2.20D-04  5.23D-05    11.9
- d= 0,ls=0.0,diis     4   -116.0808109531 -7.73D-07  5.80D-05  2.00D-05    12.3
- d= 0,ls=0.0,diis     5   -116.0808129955 -2.04D-06  1.41D-05  3.30D-07    12.8
- d= 0,ls=0.0,diis     6   -116.0808131089 -1.13D-07  3.06D-06  4.99D-08    13.2
+ d= 0,ls=0.0,diis     1   -116.0790896025 -1.26D-01  3.03D-03  6.32D-03     9.7
+ d= 0,ls=0.0,diis     2   -116.0805714954 -1.48D-03  6.58D-04  3.46D-04    10.0
+ d= 0,ls=0.0,diis     3   -116.0806378821 -6.64D-05  2.17D-04  4.87D-05    10.3
+ d= 0,ls=0.0,diis     4   -116.0806382884 -4.06D-07  5.60D-05  1.92D-05    10.6
+ d= 0,ls=0.0,diis     5   -116.0806401683 -1.88D-06  1.38D-05  3.15D-07    10.9
+ d= 0,ls=0.0,diis     6   -116.0806402318 -6.35D-08  2.85D-06  4.26D-08    11.2
 
 
-         Total DFT energy =     -116.080813108927
-      One electron energy =     -238.846961814791
-           Coulomb energy =       96.422764065379
-    Exchange-Corr. energy =      -15.508818201300
- Nuclear repulsion energy =       46.341258615231
+         Total DFT energy =     -116.080640231822
+      One electron energy =     -238.835537653590
+           Coulomb energy =       96.415643345694
+    Exchange-Corr. energy =      -15.508165259461
+ Nuclear repulsion energy =       46.328819085590
 
-             COSMO energy =       -4.489055773446
+             COSMO energy =       -4.481399750054
 
- Numeric. integr. density =       18.000000467917
+ Numeric. integr. density =       18.000000528531
 
-     Total iterative time =      3.8s
+     Total iterative time =      3.3s
 
 
                                 COSMO-SMD solvation results
@@ -2214,420 +2232,420 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952948409199
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.951011626630
-                               delta internal energy  =         0.001936782568 (    1.22 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086015006169
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135003379539 (  -84.72 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -116.080813108927
-                       G(SMD-CDS) energy contribution =         0.005201897242 (    3.26 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.127864699729 (  -80.24 kcal/mol)
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952957965258
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.951052860246
+                               delta internal energy  =         0.001905105013 (    1.20 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.085845389551
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.134792529306 (  -84.58 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -116.080640231822
+                       G(SMD-CDS) energy contribution =         0.005205157729 (    3.27 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.127682266564 (  -80.12 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.978193D+01
+ Vector    1  Occ=2.000000D+00  E=-1.978219D+01
               MO Center=  5.3D-02, -7.0D-01,  1.3D-08, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.993930  3 O  s          
+    18      0.993931  3 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.062654D+01
-              MO Center=  3.9D-02,  7.7D-01, -5.1D-09, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.062671D+01
+              MO Center=  3.9D-02,  7.8D-01, -5.1D-09, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.993988  2 C  s                  4      0.041148  2 C  s          
+     3      0.993988  2 C  s                  4      0.041149  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.278485D+00
+ Vector    3  Occ=2.000000D+00  E=-1.278424D+00
               MO Center= -4.5D-02, -6.5D-01,  1.2D-08, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.482048  3 O  s                 23      0.437472  3 O  s          
-    18     -0.209444  3 O  s                 37      0.105558  6 H  s          
-    39      0.105558  7 H  s                  4      0.088120  2 C  s          
-     6     -0.074810  2 C  py                20     -0.067164  3 O  px         
-     3     -0.048537  2 C  s                 24     -0.033252  3 O  px         
+    19      0.481959  3 O  s                 23      0.437917  3 O  s          
+    18     -0.209457  3 O  s                 37      0.105382  6 H  s          
+    39      0.105382  7 H  s                  4      0.088140  2 C  s          
+     6     -0.074773  2 C  py                20     -0.067033  3 O  px         
+     3     -0.048540  2 C  s                 24     -0.033346  3 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-8.453071D-01
+ Vector    4  Occ=2.000000D+00  E=-8.453965D-01
               MO Center=  3.7D-02,  3.2D-01,  4.0D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.354558  2 C  s                  8      0.307096  2 C  s          
-    21      0.291469  3 O  py                 3     -0.178058  2 C  s          
-    25      0.160184  3 O  py                33      0.119419  4 H  s          
-    35      0.119419  5 H  s                  1      0.112139  1 H  s          
-    23     -0.106222  3 O  s                 19     -0.089047  3 O  s          
+     4      0.354533  2 C  s                  8      0.307325  2 C  s          
+    21      0.291378  3 O  py                 3     -0.178063  2 C  s          
+    25      0.160209  3 O  py                33      0.119427  4 H  s          
+    35      0.119427  5 H  s                  1      0.112125  1 H  s          
+    23     -0.106559  3 O  s                 19     -0.089134  3 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-7.308638D-01
+ Vector    5  Occ=2.000000D+00  E=-7.308416D-01
               MO Center= -5.5D-02, -7.1D-01,  2.6D-08, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.537662  3 O  pz                26      0.315796  3 O  pz         
-    37     -0.203580  6 H  s                 39      0.203580  7 H  s          
-     7      0.112832  2 C  pz                29     -0.054353  3 O  dxz        
-    11      0.048176  2 C  pz                33      0.040875  4 H  s          
-    35     -0.040875  5 H  s                 38     -0.039072  6 H  s          
+    22      0.537473  3 O  pz                26      0.316084  3 O  pz         
+    37     -0.203453  6 H  s                 39      0.203453  7 H  s          
+     7      0.112907  2 C  pz                29     -0.054331  3 O  dxz        
+    11      0.048252  2 C  pz                33      0.040931  4 H  s          
+    35     -0.040931  5 H  s                 38     -0.039147  6 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-6.274612D-01
+ Vector    6  Occ=2.000000D+00  E=-6.274414D-01
               MO Center= -1.0D-01,  9.4D-02, -5.9D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.333448  3 O  py                20      0.319142  3 O  px         
-     6     -0.259552  2 C  py                25      0.209597  3 O  py         
-    24      0.204851  3 O  px                 8     -0.202572  2 C  s          
-     1     -0.162274  1 H  s                 23      0.158470  3 O  s          
-     5      0.137106  2 C  px                 4     -0.127862  2 C  s          
+    21      0.333410  3 O  py                20      0.319218  3 O  px         
+     6     -0.259351  2 C  py                25      0.209733  3 O  py         
+    24      0.205041  3 O  px                 8     -0.202727  2 C  s          
+     1     -0.162295  1 H  s                 23      0.158357  3 O  s          
+     5      0.137257  2 C  px                 4     -0.127860  2 C  s          
 
- Vector    7  Occ=2.000000D+00  E=-5.762479D-01
-              MO Center=  1.6D-01, -2.0D-04, -6.1D-08, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-5.763808D-01
+              MO Center=  1.6D-01,  8.9D-04, -6.2D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.359327  3 O  px                21     -0.322782  3 O  py         
-     5      0.269638  2 C  px                24      0.245374  3 O  px         
-    25     -0.216415  3 O  py                 6      0.190007  2 C  py         
-     9      0.127731  2 C  px                33      0.123725  4 H  s          
-    35      0.123725  5 H  s                  8      0.099310  2 C  s          
+    20      0.359024  3 O  px                21     -0.322834  3 O  py         
+     5      0.269744  2 C  px                24      0.245249  3 O  px         
+    25     -0.216546  3 O  py                 6      0.189966  2 C  py         
+     9      0.127750  2 C  px                33      0.123799  4 H  s          
+    35      0.123799  5 H  s                  8      0.099703  2 C  s          
 
- Vector    8  Occ=2.000000D+00  E=-4.992968D-01
-              MO Center=  2.6D-01,  7.9D-01,  1.6D-07, r^2= 1.3D+00
+ Vector    8  Occ=2.000000D+00  E=-4.994717D-01
+              MO Center=  2.6D-01,  7.9D-01,  1.7D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.469353  2 C  pz                33      0.236563  4 H  s          
-    35     -0.236563  5 H  s                 11      0.231718  2 C  pz         
-    22     -0.150696  3 O  pz                34      0.151259  4 H  s          
-    36     -0.151259  5 H  s                 26     -0.095787  3 O  pz         
-    37      0.076106  6 H  s                 39     -0.076106  7 H  s          
+     7      0.469356  2 C  pz                33      0.236527  4 H  s          
+    35     -0.236526  5 H  s                 11      0.231990  2 C  pz         
+    22     -0.150800  3 O  pz                34      0.150950  4 H  s          
+    36     -0.150950  5 H  s                 26     -0.095920  3 O  pz         
+    37      0.076171  6 H  s                 39     -0.076171  7 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.622958D-01
+ Vector    9  Occ=2.000000D+00  E=-4.624328D-01
               MO Center= -1.0D-01,  3.0D-01, -1.2D-07, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.414263  3 O  px                 5     -0.375373  2 C  px         
-    24      0.312599  3 O  px                 1      0.242862  1 H  s          
-     9     -0.181941  2 C  px                 2      0.171972  1 H  s          
-    23      0.120546  3 O  s                 33     -0.112983  4 H  s          
-    35     -0.112983  5 H  s                 21     -0.100285  3 O  py         
+    20      0.414502  3 O  px                 5     -0.375283  2 C  px         
+    24      0.312816  3 O  px                 1      0.242799  1 H  s          
+     9     -0.182002  2 C  px                 2      0.171695  1 H  s          
+    23      0.120222  3 O  s                 33     -0.112924  4 H  s          
+    35     -0.112924  5 H  s                 21     -0.100351  3 O  py         
 
- Vector   10  Occ=0.000000D+00  E= 6.802535D-02
-              MO Center= -3.1D-01, -5.6D-01,  6.1D-07, r^2= 3.1D+00
+ Vector   10  Occ=0.000000D+00  E= 6.752019D-02
+              MO Center= -3.1D-01, -5.6D-01,  6.2D-07, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.316359  3 O  s                 38     -0.707508  6 H  s          
-    40     -0.707509  7 H  s                 10      0.559804  2 C  py         
-     6      0.272302  2 C  py                24     -0.240455  3 O  px         
-     2     -0.207922  1 H  s                 34     -0.204299  4 H  s          
-    36     -0.204297  5 H  s                 19      0.188571  3 O  s          
+    23      1.314525  3 O  s                 38     -0.707344  6 H  s          
+    40     -0.707344  7 H  s                 10      0.558603  2 C  py         
+     6      0.272148  2 C  py                24     -0.240317  3 O  px         
+     2     -0.206832  1 H  s                 34     -0.203829  4 H  s          
+    36     -0.203827  5 H  s                 19      0.188814  3 O  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.627691D-01
-              MO Center= -3.4D-01, -1.0D+00, -2.9D-05, r^2= 3.0D+00
+ Vector   11  Occ=0.000000D+00  E= 1.623222D-01
+              MO Center= -3.4D-01, -1.0D+00, -2.7D-05, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.162148  6 H  s                 40     -1.162126  7 H  s          
-    26      0.677783  3 O  pz                34     -0.381683  4 H  s          
-    36      0.381732  5 H  s                 22      0.363338  3 O  pz         
-    11      0.280458  2 C  pz                37      0.151729  6 H  s          
-    39     -0.151727  7 H  s                  7      0.130656  2 C  pz         
+    38      1.161097  6 H  s                 40     -1.161077  7 H  s          
+    26      0.677975  3 O  pz                34     -0.378374  4 H  s          
+    36      0.378419  5 H  s                 22      0.363931  3 O  pz         
+    11      0.277389  2 C  pz                37      0.152031  6 H  s          
+    39     -0.152029  7 H  s                  7      0.129760  2 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 1.655633D-01
-              MO Center= -5.6D-02,  8.0D-01,  2.7D-05, r^2= 3.0D+00
+ Vector   12  Occ=0.000000D+00  E= 1.654212D-01
+              MO Center= -5.8D-02,  8.0D-01,  2.5D-05, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.215846  2 C  s                  2     -0.873311  1 H  s          
-    34     -0.770411  4 H  s                 36     -0.770385  5 H  s          
-    25     -0.665703  3 O  py                10     -0.552043  2 C  py         
-    23     -0.474539  3 O  s                 21     -0.314282  3 O  py         
-    38     -0.291636  6 H  s                 40     -0.291709  7 H  s          
+     8      2.205704  2 C  s                  2     -0.867446  1 H  s          
+    34     -0.763824  4 H  s                 36     -0.763800  5 H  s          
+    25     -0.669163  3 O  py                10     -0.559329  2 C  py         
+    23     -0.472673  3 O  s                 21     -0.316344  3 O  py         
+    38     -0.296031  6 H  s                 40     -0.296098  7 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.888479D-01
-              MO Center=  3.3D-02,  2.9D-01,  4.4D-06, r^2= 3.8D+00
+ Vector   13  Occ=0.000000D+00  E= 1.885842D-01
+              MO Center=  3.4D-02,  3.0D-01,  4.4D-06, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.137131  2 C  s                 10      0.916360  2 C  py         
-    34     -0.899597  4 H  s                 36     -0.899590  5 H  s          
-    38      0.627138  6 H  s                 40      0.627143  7 H  s          
-     2     -0.616554  1 H  s                 25      0.480707  3 O  py         
-     6      0.319149  2 C  py                21      0.275282  3 O  py         
+     8      1.153744  2 C  s                 10      0.911266  2 C  py         
+    34     -0.903367  4 H  s                 36     -0.903360  5 H  s          
+     2     -0.626406  1 H  s                 38      0.623741  6 H  s          
+    40      0.623747  7 H  s                 25      0.475437  3 O  py         
+     6      0.317549  2 C  py                21      0.273036  3 O  py         
 
- Vector   14  Occ=0.000000D+00  E= 2.122419D-01
+ Vector   14  Occ=0.000000D+00  E= 2.122873D-01
               MO Center=  4.6D-01,  9.0D-01, -2.8D-05, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.546038  4 H  s                 36      1.546092  5 H  s          
-    11      1.413372  2 C  pz                 7      0.356314  2 C  pz         
-    26     -0.336118  3 O  pz                38     -0.316268  6 H  s          
-    40      0.316270  7 H  s                 22     -0.130494  3 O  pz         
-    33     -0.105639  4 H  s                 35      0.105641  5 H  s          
+    34     -1.546617  4 H  s                 36      1.546671  5 H  s          
+    11      1.413840  2 C  pz                 7      0.356612  2 C  pz         
+    26     -0.334392  3 O  pz                38     -0.313552  6 H  s          
+    40      0.313553  7 H  s                 22     -0.129771  3 O  pz         
+    33     -0.105844  4 H  s                 35      0.105846  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 2.149927D-01
+ Vector   15  Occ=0.000000D+00  E= 2.149403D-01
               MO Center= -5.1D-01,  1.1D+00,  2.5D-05, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.893527  1 H  s                  9      1.431313  2 C  px         
-    34     -0.876471  4 H  s                 36     -0.876387  5 H  s          
-     5      0.391806  2 C  px                10     -0.198380  2 C  py         
-    24     -0.199082  3 O  px                 1      0.116671  1 H  s          
-    25     -0.107014  3 O  py                38     -0.070561  6 H  s          
+     2      1.892363  1 H  s                  9      1.431730  2 C  px         
+    34     -0.878094  4 H  s                 36     -0.878007  5 H  s          
+     5      0.391981  2 C  px                24     -0.198464  3 O  px         
+    10     -0.195974  2 C  py                 1      0.116690  1 H  s          
+    25     -0.105617  3 O  py                38     -0.068825  6 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 5.449798D-01
-              MO Center=  7.6D-02,  9.4D-01,  1.4D-09, r^2= 1.9D+00
+ Vector   16  Occ=0.000000D+00  E= 5.448539D-01
+              MO Center=  7.6D-02,  9.4D-01,  2.1D-09, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.508729  2 C  py                 6     -0.937909  2 C  py         
-    23      0.823592  3 O  s                  8     -0.638968  2 C  s          
-     4      0.308343  2 C  s                 25      0.303318  3 O  py         
-     9     -0.203235  2 C  px                 1     -0.189600  1 H  s          
-    21     -0.183065  3 O  py                19     -0.177747  3 O  s          
+    10      1.508750  2 C  py                 6     -0.938337  2 C  py         
+    23      0.823674  3 O  s                  8     -0.639310  2 C  s          
+     4      0.307870  2 C  s                 25      0.303491  3 O  py         
+     9     -0.199392  2 C  px                 1     -0.188668  1 H  s          
+    21     -0.182730  3 O  py                19     -0.177929  3 O  s          
 
- Vector   17  Occ=0.000000D+00  E= 5.809680D-01
+ Vector   17  Occ=0.000000D+00  E= 5.806001D-01
               MO Center= -1.7D-01,  6.0D-01,  1.5D-06, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.520023  2 C  pz                 7     -0.712422  2 C  pz         
-    33     -0.406508  4 H  s                 35      0.406509  5 H  s          
-    34     -0.245673  4 H  s                 36      0.245674  5 H  s          
-    37      0.232555  6 H  s                 39     -0.232556  7 H  s          
-    14     -0.176586  2 C  dxz               31      0.091068  3 O  dyz        
+    11      1.519623  2 C  pz                 7     -0.712483  2 C  pz         
+    33     -0.406324  4 H  s                 35      0.406325  5 H  s          
+    34     -0.245670  4 H  s                 36      0.245671  5 H  s          
+    37      0.232926  6 H  s                 39     -0.232927  7 H  s          
+    14     -0.176561  2 C  dxz               31      0.091091  3 O  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 5.911520D-01
+ Vector   18  Occ=0.000000D+00  E= 5.910713D-01
               MO Center=  2.5D-01,  6.8D-01, -1.4D-06, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.698113  2 C  px                 5     -0.736594  2 C  px         
-     1      0.428728  1 H  s                  2      0.429700  1 H  s          
-    33     -0.250535  4 H  s                 35     -0.250533  5 H  s          
-    34     -0.234265  4 H  s                 36     -0.234263  5 H  s          
-    23      0.189896  3 O  s                 10      0.177226  2 C  py         
+     9      1.699150  2 C  px                 5     -0.736870  2 C  px         
+     1      0.429320  1 H  s                  2      0.430647  1 H  s          
+    33     -0.250097  4 H  s                 35     -0.250095  5 H  s          
+    34     -0.234480  4 H  s                 36     -0.234478  5 H  s          
+    23      0.188030  3 O  s                 10      0.173327  2 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 8.030980D-01
-              MO Center= -4.1D-02, -3.0D-01,  1.2D-07, r^2= 2.7D+00
+ Vector   19  Occ=0.000000D+00  E= 8.027717D-01
+              MO Center= -4.2D-02, -3.0D-01,  1.4D-07, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.459213  2 C  pz                34     -0.880923  4 H  s          
-    36      0.880922  5 H  s                 38      0.682120  6 H  s          
-    40     -0.682120  7 H  s                 37     -0.669993  6 H  s          
-    39      0.669993  7 H  s                  7     -0.590420  2 C  pz         
-    26     -0.453490  3 O  pz                31     -0.278820  3 O  dyz        
+    11      1.457495  2 C  pz                34     -0.878524  4 H  s          
+    36      0.878523  5 H  s                 38      0.684184  6 H  s          
+    40     -0.684184  7 H  s                 37     -0.670632  6 H  s          
+    39      0.670632  7 H  s                  7     -0.589599  2 C  pz         
+    26     -0.450775  3 O  pz                31     -0.279133  3 O  dyz        
 
- Vector   20  Occ=0.000000D+00  E= 8.201204D-01
-              MO Center= -2.4D-01, -9.5D-01,  1.1D-08, r^2= 1.8D+00
+ Vector   20  Occ=0.000000D+00  E= 8.192566D-01
+              MO Center= -2.4D-01, -9.5D-01, -7.5D-09, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.753781  6 H  s                 39      0.753781  7 H  s          
-    23      0.569652  3 O  s                 38     -0.533389  6 H  s          
-    40     -0.533389  7 H  s                  2     -0.466392  1 H  s          
-    25      0.457575  3 O  py                 9     -0.428996  2 C  px         
-    20      0.372698  3 O  px                19     -0.311700  3 O  s          
+    37      0.754650  6 H  s                 39      0.754650  7 H  s          
+    23      0.571525  3 O  s                 38     -0.535465  6 H  s          
+    40     -0.535465  7 H  s                  2     -0.463323  1 H  s          
+    25      0.455089  3 O  py                 9     -0.428368  2 C  px         
+    20      0.371638  3 O  px                19     -0.311986  3 O  s          
 
- Vector   21  Occ=0.000000D+00  E= 8.920303D-01
-              MO Center=  2.0D-02,  1.5D-01, -2.3D-08, r^2= 2.4D+00
+ Vector   21  Occ=0.000000D+00  E= 8.918046D-01
+              MO Center=  2.0D-02,  1.4D-01, -2.3D-08, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.450501  2 C  px                 2      1.307294  1 H  s          
-    24     -0.899259  3 O  px                 5     -0.677643  2 C  px         
-    20      0.658568  3 O  px                34     -0.653123  4 H  s          
-    36     -0.653123  5 H  s                  1     -0.390724  1 H  s          
-    33      0.318286  4 H  s                 35      0.318286  5 H  s          
+     9      1.449538  2 C  px                 2      1.305997  1 H  s          
+    24     -0.899944  3 O  px                 5     -0.677051  2 C  px         
+    20      0.659149  3 O  px                34     -0.651862  4 H  s          
+    36     -0.651862  5 H  s                  1     -0.390600  1 H  s          
+    33      0.317477  4 H  s                 35      0.317477  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 9.308864D-01
-              MO Center= -1.3D-01,  5.5D-01, -9.3D-09, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 9.305943D-01
+              MO Center= -1.3D-01,  5.5D-01, -3.3D-08, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.814114  1 H  s                 23     -0.704859  3 O  s          
-     2     -0.629545  1 H  s                 33      0.530731  4 H  s          
-    35      0.530731  5 H  s                 25     -0.442920  3 O  py         
-    19      0.434631  3 O  s                 21      0.401017  3 O  py         
-     6     -0.328542  2 C  py                 8     -0.253621  2 C  s          
+     1      0.813314  1 H  s                 23     -0.704659  3 O  s          
+     2     -0.629625  1 H  s                 33      0.531428  4 H  s          
+    35      0.531428  5 H  s                 25     -0.441912  3 O  py         
+    19      0.434763  3 O  s                 21      0.401058  3 O  py         
+     6     -0.328752  2 C  py                 8     -0.251381  2 C  s          
 
- Vector   23  Occ=0.000000D+00  E= 9.453232D-01
-              MO Center=  1.9D-01,  2.7D-01,  3.5D-07, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 9.450381D-01
+              MO Center=  1.9D-01,  2.7D-01,  3.8D-07, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.078462  4 H  s                 36     -1.078461  5 H  s          
-    11     -0.795447  2 C  pz                38      0.655306  6 H  s          
-    40     -0.655306  7 H  s                 33     -0.607416  4 H  s          
-    35      0.607416  5 H  s                  7      0.574706  2 C  pz         
-    26      0.493700  3 O  pz                22     -0.486355  3 O  pz         
+    34      1.079828  4 H  s                 36     -1.079827  5 H  s          
+    11     -0.798067  2 C  pz                38      0.654951  6 H  s          
+    40     -0.654951  7 H  s                 33     -0.607564  4 H  s          
+    35      0.607564  5 H  s                  7      0.575143  2 C  pz         
+    26      0.497078  3 O  pz                22     -0.487105  3 O  pz         
 
- Vector   24  Occ=0.000000D+00  E= 9.650160D-01
-              MO Center=  2.0D-01, -5.5D-02, -3.7D-07, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 9.647807D-01
+              MO Center=  2.0D-01, -5.4D-02, -3.8D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.219859  2 C  s                 23      0.985653  3 O  s          
-    34     -0.753594  4 H  s                 36     -0.753595  5 H  s          
-    19     -0.540854  3 O  s                 24      0.529515  3 O  px         
-    25     -0.508907  3 O  py                 4     -0.500423  2 C  s          
-     2      0.432567  1 H  s                 33      0.421971  4 H  s          
+     8      1.213833  2 C  s                 23      0.983667  3 O  s          
+    34     -0.752786  4 H  s                 36     -0.752786  5 H  s          
+    19     -0.539628  3 O  s                 24      0.528496  3 O  px         
+    25     -0.511331  3 O  py                 4     -0.497358  2 C  s          
+     2      0.439099  1 H  s                 33      0.421546  4 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.034208D+00
-              MO Center= -3.6D-02,  6.3D-01, -7.9D-07, r^2= 2.8D+00
+ Vector   25  Occ=0.000000D+00  E= 1.034001D+00
+              MO Center= -3.5D-02,  6.3D-01, -8.1D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.911245  2 C  s                  4     -1.715631  2 C  s          
-     2     -1.254245  1 H  s                 34     -1.138221  4 H  s          
-    36     -1.138223  5 H  s                 10      0.614064  2 C  py         
-    25      0.489434  3 O  py                21     -0.423571  3 O  py         
-    23     -0.322184  3 O  s                 38      0.256721  6 H  s          
+     8      3.912351  2 C  s                  4     -1.716261  2 C  s          
+     2     -1.252946  1 H  s                 34     -1.139490  4 H  s          
+    36     -1.139492  5 H  s                 10      0.612868  2 C  py         
+    25      0.489083  3 O  py                21     -0.423081  3 O  py         
+    23     -0.317071  3 O  s                 38      0.255060  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.078392D+00
-              MO Center=  1.6D-01, -3.0D-01, -2.4D-07, r^2= 2.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.078073D+00
+              MO Center=  1.6D-01, -2.9D-01, -2.4D-07, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.568725  3 O  pz                22     -0.853467  3 O  pz         
-    38      0.698156  6 H  s                 40     -0.698150  7 H  s          
-    34     -0.459879  4 H  s                 36      0.459877  5 H  s          
-     7     -0.367441  2 C  pz                14      0.311623  2 C  dxz        
-    33      0.295900  4 H  s                 35     -0.295897  5 H  s          
+    26      1.567300  3 O  pz                22     -0.852694  3 O  pz         
+    38      0.695779  6 H  s                 40     -0.695773  7 H  s          
+    34     -0.461275  4 H  s                 36      0.461273  5 H  s          
+     7     -0.367916  2 C  pz                14      0.312035  2 C  dxz        
+    33      0.296724  4 H  s                 35     -0.296720  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.098817D+00
+ Vector   27  Occ=0.000000D+00  E= 1.098304D+00
               MO Center= -2.5D-01, -6.5D-01,  1.2D-06, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.405159  2 C  s                 25     -1.440608  3 O  py         
-    23      1.374893  3 O  s                 24     -0.809548  3 O  px         
-     4     -0.788799  2 C  s                 38     -0.776161  6 H  s          
-    40     -0.776167  7 H  s                 19     -0.731404  3 O  s          
-     2     -0.658629  1 H  s                 21      0.518789  3 O  py         
+     8      2.401883  2 C  s                 25     -1.440098  3 O  py         
+    23      1.374608  3 O  s                 24     -0.808682  3 O  px         
+     4     -0.787872  2 C  s                 38     -0.775147  6 H  s          
+    40     -0.775153  7 H  s                 19     -0.731557  3 O  s          
+     2     -0.659649  1 H  s                 21      0.518987  3 O  py         
 
- Vector   28  Occ=0.000000D+00  E= 1.440854D+00
-              MO Center=  9.1D-03,  7.5D-02, -1.4D-07, r^2= 1.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.440595D+00
+              MO Center=  9.4D-03,  7.5D-02, -1.4D-07, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.165736  2 C  s                 23     -2.803594  3 O  s          
-    25     -1.008621  3 O  py                19      0.926441  3 O  s          
-     4     -0.889366  2 C  s                 10     -0.790084  2 C  py         
-    28      0.786197  3 O  dxy               13     -0.713859  2 C  dxy        
-    34     -0.461646  4 H  s                 36     -0.461646  5 H  s          
+     8      3.166875  2 C  s                 23     -2.803899  3 O  s          
+    25     -1.008668  3 O  py                19      0.926549  3 O  s          
+     4     -0.890280  2 C  s                 10     -0.791241  2 C  py         
+    28      0.786327  3 O  dxy               13     -0.714061  2 C  dxy        
+    34     -0.461886  4 H  s                 36     -0.461886  5 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.527810D+00
-              MO Center=  5.0D-02, -1.7D-01,  3.0D-07, r^2= 1.5D+00
+ Vector   29  Occ=0.000000D+00  E= 1.527446D+00
+              MO Center=  5.0D-02, -1.7D-01,  2.6D-07, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.819948  3 O  s                  8     -2.405748  2 C  s          
-    19     -0.966859  3 O  s                 25      0.753909  3 O  py         
-    13     -0.708997  2 C  dxy               28      0.672142  3 O  dxy        
-    10      0.656617  2 C  py                32     -0.616711  3 O  dzz        
-     4      0.610622  2 C  s                 30     -0.389256  3 O  dyy        
+    23      2.821322  3 O  s                  8     -2.409037  2 C  s          
+    19     -0.967439  3 O  s                 25      0.754493  3 O  py         
+    13     -0.709647  2 C  dxy               28      0.672067  3 O  dxy        
+    10      0.658001  2 C  py                32     -0.616121  3 O  dzz        
+     4      0.612176  2 C  s                 30     -0.389667  3 O  dyy        
 
- Vector   30  Occ=0.000000D+00  E= 1.530322D+00
-              MO Center=  1.1D-01, -2.3D-01, -3.4D-07, r^2= 1.2D+00
+ Vector   30  Occ=0.000000D+00  E= 1.530289D+00
+              MO Center=  1.1D-01, -2.3D-01, -3.0D-07, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.973039  3 O  dyz               16      0.932797  2 C  dyz        
-    29      0.851162  3 O  dxz               26      0.456224  3 O  pz         
-    14     -0.280015  2 C  dxz               37      0.175401  6 H  s          
-    39     -0.175405  7 H  s                 38      0.116064  6 H  s          
-    40     -0.116066  7 H  s                 33     -0.110272  4 H  s          
+    31     -0.972515  3 O  dyz               16      0.932863  2 C  dyz        
+    29      0.852201  3 O  dxz               26      0.456598  3 O  pz         
+    14     -0.278830  2 C  dxz               37      0.175505  6 H  s          
+    39     -0.175509  7 H  s                 38      0.115845  6 H  s          
+    40     -0.115846  7 H  s                 33     -0.109970  4 H  s          
 
- Vector   31  Occ=0.000000D+00  E= 1.958854D+00
-              MO Center= -3.9D-02,  6.6D-02, -2.6D-09, r^2= 1.3D+00
+ Vector   31  Occ=0.000000D+00  E= 1.958549D+00
+              MO Center= -3.8D-02,  6.6D-02, -1.9D-09, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.886159  3 O  s                  8     -1.109821  2 C  s          
-    19     -0.845926  3 O  s                 27     -0.748056  3 O  dxx        
-    12     -0.512369  2 C  dxx               25      0.490044  3 O  py         
-     1      0.474542  1 H  s                 15      0.474675  2 C  dyy        
-    24     -0.458126  3 O  px                 9      0.398698  2 C  px         
+    23      1.883265  3 O  s                  8     -1.109422  2 C  s          
+    19     -0.845436  3 O  s                 27     -0.748352  3 O  dxx        
+    12     -0.511411  2 C  dxx               25      0.490416  3 O  py         
+     1      0.474090  1 H  s                 15      0.475420  2 C  dyy        
+    24     -0.456312  3 O  px                 9      0.397343  2 C  px         
 
- Vector   32  Occ=0.000000D+00  E= 2.056120D+00
+ Vector   32  Occ=0.000000D+00  E= 2.055751D+00
               MO Center=  6.1D-02,  1.5D-01,  2.0D-07, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.104996  3 O  s                 17      0.683695  2 C  dzz        
-    24     -0.606507  3 O  px                 9      0.577514  2 C  px         
-    15     -0.557147  2 C  dyy               13     -0.546242  2 C  dxy        
-    32      0.485851  3 O  dzz               37     -0.464641  6 H  s          
-    39     -0.464642  7 H  s                 30     -0.445971  3 O  dyy        
+    23      1.107435  3 O  s                 17      0.682259  2 C  dzz        
+    24     -0.606486  3 O  px                 9      0.577334  2 C  px         
+    15     -0.556354  2 C  dyy               13     -0.546530  2 C  dxy        
+    32      0.487623  3 O  dzz               37     -0.465528  6 H  s          
+    39     -0.465530  7 H  s                 30     -0.446123  3 O  dyy        
 
- Vector   33  Occ=0.000000D+00  E= 2.088512D+00
-              MO Center=  5.0D-03,  2.1D-01, -1.9D-07, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.088268D+00
+              MO Center=  4.6D-03,  2.1D-01, -2.0D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.152889  2 C  dyz               14     -0.969422  2 C  dxz        
-    26      0.913284  3 O  pz                29     -0.835581  3 O  dxz        
-    31      0.779813  3 O  dyz               11     -0.771695  2 C  pz         
-    37      0.344376  6 H  s                 39     -0.344374  7 H  s          
-    33      0.287689  4 H  s                 35     -0.287688  5 H  s          
+    16      1.155963  2 C  dyz               14     -0.964708  2 C  dxz        
+    26      0.913753  3 O  pz                29     -0.837753  3 O  dxz        
+    31      0.778624  3 O  dyz               11     -0.770670  2 C  pz         
+    37      0.344973  6 H  s                 39     -0.344971  7 H  s          
+    33      0.286149  4 H  s                 35     -0.286148  5 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.268294D+00
-              MO Center=  1.1D-02, -8.8D-02, -3.5D-07, r^2= 1.5D+00
+ Vector   34  Occ=0.000000D+00  E= 2.267891D+00
+              MO Center=  1.1D-02, -8.9D-02, -3.5D-07, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.769776  3 O  s                 28      1.013177  3 O  dxy        
-     8     -0.966162  2 C  s                 12      0.711388  2 C  dxx        
-    27     -0.618830  3 O  dxx               19     -0.549085  3 O  s          
-    37     -0.550110  6 H  s                 39     -0.550109  7 H  s          
-    17     -0.472203  2 C  dzz                1     -0.467392  1 H  s          
+    23      1.763180  3 O  s                 28      1.017027  3 O  dxy        
+     8     -0.963684  2 C  s                 12      0.710287  2 C  dxx        
+    27     -0.617491  3 O  dxx               19     -0.547705  3 O  s          
+    37     -0.548500  6 H  s                 39     -0.548499  7 H  s          
+    17     -0.472528  2 C  dzz                1     -0.466463  1 H  s          
 
- Vector   35  Occ=0.000000D+00  E= 2.275970D+00
-              MO Center=  1.1D-01,  7.3D-01,  4.7D-07, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 2.275516D+00
+              MO Center=  1.1D-01,  7.3D-01,  4.9D-07, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.585229  2 C  dxz               16      1.082570  2 C  dyz        
-    33     -0.660878  4 H  s                 35      0.660875  5 H  s          
-    31      0.503147  3 O  dyz               11      0.397898  2 C  pz         
-    29     -0.163386  3 O  dxz                7      0.143854  2 C  pz         
-    34      0.091418  4 H  s                 36     -0.091418  5 H  s          
+    14      1.588281  2 C  dxz               16      1.078298  2 C  dyz        
+    33     -0.661505  4 H  s                 35      0.661502  5 H  s          
+    31      0.501130  3 O  dyz               11      0.399901  2 C  pz         
+    29     -0.161540  3 O  dxz                7      0.143985  2 C  pz         
+    34      0.090821  4 H  s                 36     -0.090822  5 H  s          
 
- Vector   36  Occ=0.000000D+00  E= 2.291752D+00
-              MO Center=  1.3D-02,  4.2D-01, -2.1D-07, r^2= 1.3D+00
+ Vector   36  Occ=0.000000D+00  E= 2.290886D+00
+              MO Center=  1.3D-02,  4.3D-01, -2.2D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.413766  2 C  dxy               28      1.048692  3 O  dxy        
-     1      0.599988  1 H  s                 17      0.554778  2 C  dzz        
-    23      0.507152  3 O  s                 12     -0.474553  2 C  dxx        
-     8     -0.357543  2 C  s                 33     -0.256957  4 H  s          
-    35     -0.256960  5 H  s                 37     -0.180253  6 H  s          
+    13      1.412657  2 C  dxy               28      1.045538  3 O  dxy        
+     1      0.600938  1 H  s                 17      0.556174  2 C  dzz        
+    23      0.500829  3 O  s                 12     -0.476954  2 C  dxx        
+     8     -0.354016  2 C  s                 33     -0.257531  4 H  s          
+    35     -0.257534  5 H  s                 37     -0.178317  6 H  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.524380D+00
-              MO Center=  5.2D-03, -7.1D-01,  2.0D-08, r^2= 9.6D-01
+ Vector   37  Occ=0.000000D+00  E= 2.522738D+00
+              MO Center=  5.1D-03, -7.1D-01,  2.1D-08, r^2= 9.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.578401  3 O  dxz               31      1.461664  3 O  dyz        
-    37     -0.937260  6 H  s                 39      0.937260  7 H  s          
-    26     -0.925005  3 O  pz                14     -0.319336  2 C  dxz        
-    16      0.141785  2 C  dyz               11      0.140166  2 C  pz         
-    33      0.076454  4 H  s                 35     -0.076454  5 H  s          
+    29      1.575178  3 O  dxz               31      1.462627  3 O  dyz        
+    37     -0.935290  6 H  s                 39      0.935290  7 H  s          
+    26     -0.922354  3 O  pz                14     -0.320616  2 C  dxz        
+    16      0.143456  2 C  dyz               11      0.138808  2 C  pz         
+    33      0.076990  4 H  s                 35     -0.076990  5 H  s          
 
- Vector   38  Occ=0.000000D+00  E= 2.715675D+00
-              MO Center=  4.3D-02, -3.2D-02, -1.5D-10, r^2= 1.5D+00
+ Vector   38  Occ=0.000000D+00  E= 2.715310D+00
+              MO Center=  4.3D-02, -3.0D-02, -7.7D-10, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -1.984923  3 O  s                  8      1.818971  2 C  s          
-    25     -1.540213  3 O  py                30     -0.989966  3 O  dyy        
-    15      0.947075  2 C  dyy               10     -0.883652  2 C  py         
-    32      0.814508  3 O  dzz                6     -0.683673  2 C  py         
-    27      0.587057  3 O  dxx               17     -0.557271  2 C  dzz        
+    23     -1.987554  3 O  s                  8      1.820713  2 C  s          
+    25     -1.539658  3 O  py                30     -0.989086  3 O  dyy        
+    15      0.947460  2 C  dyy               10     -0.884160  2 C  py         
+    32      0.813802  3 O  dzz                6     -0.683059  2 C  py         
+    27      0.587495  3 O  dxx               17     -0.557491  2 C  dzz        
 
- Vector   39  Occ=0.000000D+00  E= 3.695469D+00
-              MO Center=  4.5D-02, -6.6D-01, -1.5D-09, r^2= 1.2D+00
+ Vector   39  Occ=0.000000D+00  E= 3.694836D+00
+              MO Center=  4.5D-02, -6.6D-01, -9.4D-10, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      4.921303  3 O  s                 27     -1.786535  3 O  dxx        
-    32     -1.727942  3 O  dzz               30     -1.577593  3 O  dyy        
-     8     -0.885776  2 C  s                  4      0.703017  2 C  s          
-    18     -0.511777  3 O  s                 38     -0.504147  6 H  s          
-    40     -0.504147  7 H  s                 10      0.483310  2 C  py         
+    23      4.919705  3 O  s                 27     -1.786418  3 O  dxx        
+    32     -1.727520  3 O  dzz               30     -1.577209  3 O  dyy        
+     8     -0.885886  2 C  s                  4      0.703665  2 C  s          
+    18     -0.511706  3 O  s                 38     -0.503557  6 H  s          
+    40     -0.503557  7 H  s                 10      0.483723  2 C  py         
 
- Vector   40  Occ=0.000000D+00  E= 4.228756D+00
+ Vector   40  Occ=0.000000D+00  E= 4.228606D+00
               MO Center=  4.1D-02,  7.3D-01, -1.3D-08, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      2.859703  2 C  s                  8      2.437583  2 C  s          
-    15     -1.994180  2 C  dyy               12     -1.827548  2 C  dxx        
-    17     -1.819497  2 C  dzz               23     -1.281232  3 O  s          
-    30      0.676600  3 O  dyy               34     -0.543464  4 H  s          
-    36     -0.543464  5 H  s                  2     -0.526036  1 H  s          
+     4      2.859544  2 C  s                  8      2.438114  2 C  s          
+    15     -1.993790  2 C  dyy               12     -1.827589  2 C  dxx        
+    17     -1.819547  2 C  dzz               23     -1.282483  3 O  s          
+    30      0.676586  3 O  dyy               34     -0.543516  4 H  s          
+    36     -0.543516  5 H  s                  2     -0.525837  1 H  s          
 
 
  center of mass
  --------------
- x =   0.04324526 y =  -0.05299455 z =   0.00000001
+ x =   0.04315843 y =  -0.05236682 z =   0.00000001
 
  moments of inertia (a.u.)
  ------------------
-          85.101484671298          -2.464255409268          -0.000000131552
-          -2.464255409268          17.506171581744           0.000000932051
-          -0.000000131552           0.000000932051          81.702164582064
+          85.131290560414          -2.469829487389          -0.000000130993
+          -2.469829487389          17.519930062292           0.000000944996
+          -0.000000130993           0.000000944996          81.726286375311
 
      Multipole analysis of the density
      ---------------------------------
@@ -2636,19 +2654,19 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -9.000000     -9.000000     19.000000
 
-     1   1 0 0     -0.703697     -0.450496     -0.450496      0.197295
-     1   0 1 0     -0.755980     -0.410966     -0.410966      0.065952
+     1   1 0 0     -0.702663     -0.449309     -0.449309      0.195956
+     1   0 1 0     -0.755204     -0.415345     -0.415345      0.075485
      1   0 0 1      0.000000     -0.000000     -0.000000      0.000000
 
-     2   2 0 0     -8.425837     -7.687736     -7.687736      6.949636
-     2   1 1 0      1.743306     -0.515178     -0.515178      2.773662
+     2   2 0 0     -8.423967     -7.688831     -7.688831      6.953695
+     2   1 1 0      1.743890     -0.516711     -0.516711      2.777312
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -4.744598    -26.177821    -26.177821     47.611044
+     2   0 2 0     -4.740915    -26.180801    -26.180801     47.620688
      2   0 1 1     -0.000000      0.000000      0.000000     -0.000001
-     2   0 0 2     -6.084013     -8.227800     -8.227800     10.371588
+     2   0 0 2     -6.078215     -8.229724     -8.229724     10.381234
 
 
- Parallel integral file used       9 records with       0 large values
+ Parallel integral file used       8 records with       0 large values
 
 
             General Information
@@ -2662,7 +2680,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -2702,7 +2720,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -2724,94 +2742,94 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   wavefunction    = closed shell
 
 nuclear repulsion gradient  
-     1.793301    -0.967400     0.000000
-    -0.033257    -5.722082     0.000000
-    -1.990473     5.674261    -0.000000
-    -0.956142    -0.888747    -1.577486
-    -0.956142    -0.888747     1.577486
-     1.071357     1.396357     2.202939
-     1.071357     1.396357    -2.202939
+     1.793329    -0.966330     0.000000
+    -0.032916    -5.721794     0.000000
+    -1.984770     5.673567    -0.000000
+    -0.956503    -0.887785    -1.577615
+    -0.956503    -0.887785     1.577615
+     1.068681     1.395064     2.199880
+     1.068681     1.395064    -2.199880
 
 weighted density gradient  
-     0.174566    -0.056251    -0.000000
-     0.019380    -0.032976    -0.000000
-    -0.241995    -0.034240     0.000000
-    -0.094029    -0.047747    -0.155935
-    -0.094029    -0.047748     0.155936
-     0.118053     0.109481     0.231978
-     0.118053     0.109481    -0.231978
+     0.174642    -0.056118    -0.000000
+     0.019544    -0.032954    -0.000001
+    -0.241402    -0.034605     0.000000
+    -0.094164    -0.047597    -0.156074
+    -0.094164    -0.047598     0.156074
+     0.117772     0.109436     0.231748
+     0.117772     0.109436    -0.231748
 
 kinetic energy gradient  
-    -4.620072     2.156867     0.000001
-    -0.086959    10.348568     0.000005
-     4.714788   -10.586199    -0.000005
-     2.471297     1.968525     4.089829
-     2.471297     1.968527    -4.089830
-    -2.475176    -2.928143    -5.151984
-    -2.475175    -2.928144     5.151984
+    -4.621215     2.153128     0.000001
+    -0.088762    10.349240     0.000005
+     4.702181   -10.579337    -0.000005
+     2.473218     1.964631     4.091181
+     2.473217     1.964633    -4.091181
+    -2.469320    -2.926146    -5.146551
+    -2.469320    -2.926148     5.146551
 
 2-electron gradient  
-     2.700654    -1.155919    -0.000001
-     0.105610    -4.621678    -0.000005
-    -2.511249     4.997483     0.000005
-    -1.449011    -1.051829    -2.401093
-    -1.449010    -1.051831     2.401094
-     1.301503     1.441887     2.755494
-     1.301502     1.441888    -2.755494
+     2.701609    -1.153407    -0.000001
+     0.106982    -4.622563    -0.000005
+    -2.504463     4.992205     0.000005
+    -1.450419    -1.049089    -2.402172
+    -1.450418    -1.049090     2.402173
+     1.298354     1.440971     2.752774
+     1.298354     1.440973    -2.752774
 
 DFT CD+XC gradient
-    -0.102302     0.033736     0.000000
-    -0.005048    -0.008192     0.000000
-     0.094418     0.012830    -0.000000
-     0.054233     0.028778     0.090114
-     0.054233     0.028778    -0.090114
-    -0.047767    -0.047965    -0.100847
-    -0.047767    -0.047965     0.100847
+    -0.102337     0.033641     0.000000
+    -0.005110    -0.008078     0.000000
+     0.094166     0.012949    -0.000000
+     0.054285     0.028676     0.090151
+     0.054285     0.028676    -0.090151
+    -0.047644    -0.047932    -0.100731
+    -0.047644    -0.047932     0.100731
 
 nuclear-cosmo charge gradient  
-    -0.053098     0.045102     0.000000
-     0.028736     0.135612     0.000000
-     0.117152     0.018372    -0.000000
-     0.038824     0.039375     0.049617
-     0.038824     0.039375    -0.049617
-    -0.085219    -0.138918    -0.190144
-    -0.085219    -0.138918     0.190144
+    -0.053637     0.044896     0.000000
+     0.030018     0.136501     0.000000
+     0.117468     0.021007    -0.000000
+     0.039627     0.039193     0.050850
+     0.039627     0.039193    -0.050850
+    -0.086552    -0.140395    -0.190982
+    -0.086552    -0.140395     0.190982
 
 electron-cosmo charge gradient  
-     0.106125    -0.057469    -0.000000
-    -0.028321    -0.091517    -0.000000
-    -0.189826    -0.085959     0.000000
-    -0.063848    -0.049962    -0.094419
-    -0.063848    -0.049962     0.094419
-     0.119860     0.167435     0.246804
-     0.119860     0.167435    -0.246804
+     0.106658    -0.057065    -0.000000
+    -0.029539    -0.091354    -0.000000
+    -0.189675    -0.088907     0.000000
+    -0.064638    -0.049640    -0.095600
+    -0.064638    -0.049640     0.095600
+     0.120916     0.168303     0.247394
+     0.120916     0.168303    -0.247394
 
 cosmo charge-cosmo charge gradient  
-     0.001174    -0.001296     0.000000
-    -0.000390    -0.002896    -0.000000
-    -0.000565     0.000170     0.000000
-    -0.000990    -0.000983    -0.000925
-    -0.000990    -0.000983     0.000925
-     0.000881     0.002993     0.005274
-     0.000881     0.002993    -0.005274
+     0.001311    -0.001329     0.000000
+    -0.000382    -0.003585    -0.000000
+    -0.000818     0.000182     0.000000
+    -0.001064    -0.001004    -0.001009
+    -0.001064    -0.001004     0.001009
+     0.001008     0.003370     0.005841
+     0.001008     0.003370    -0.005841
 
 cosmo SMD gradient  
-    -0.000002    -0.000209     0.000000
-     0.000151     0.001518     0.000000
-    -0.000196     0.000336    -0.000000
-     0.000009    -0.000339     0.000055
-     0.000009    -0.000339    -0.000055
+    -0.000003    -0.000211     0.000000
+     0.000152     0.001520     0.000000
+    -0.000196     0.000337    -0.000000
+     0.000009    -0.000340     0.000055
+     0.000009    -0.000340    -0.000055
      0.000015    -0.000483    -0.000213
      0.000015    -0.000483     0.000213
 
 total DFT gradient
-     0.000346    -0.002839     0.000000
-    -0.000099     0.006357    -0.000000
-    -0.007946    -0.002946     0.000000
-     0.000343    -0.002930    -0.000243
-     0.000343    -0.002930     0.000243
-     0.003507     0.002644    -0.000700
-     0.003507     0.002644     0.000700
+     0.000358    -0.002795     0.000000
+    -0.000013     0.006934    -0.000000
+    -0.007509    -0.002602     0.000000
+     0.000350    -0.002955    -0.000233
+     0.000350    -0.002955     0.000233
+     0.003232     0.002187    -0.000842
+     0.003232     0.002187     0.000842
 
 
 
@@ -2819,25 +2837,26 @@ total DFT gradient
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 H      -1.880384   2.081928  -0.000000    0.000346  -0.002839   0.000000
-   2 C       0.073772   1.464425  -0.000000   -0.000099   0.006357  -0.000000
-   3 O       0.099663  -1.328098   0.000000   -0.007946  -0.002946   0.000000
-   4 H       1.093492   1.973654   1.702906    0.000343  -0.002930  -0.000243
-   5 H       1.093492   1.973654  -1.702906    0.000343  -0.002930   0.000243
-   6 H      -0.674620  -2.062524  -1.511921    0.003507   0.002644  -0.000700
-   7 H      -0.674620  -2.062524   1.511921    0.003507   0.002644   0.000700
+   1 H      -1.881052   2.081767  -0.000000    0.000358  -0.002795   0.000000
+   2 C       0.073771   1.465559  -0.000000   -0.000013   0.006934  -0.000000
+   3 O       0.099472  -1.327547   0.000000   -0.007509  -0.002602   0.000000
+   4 H       1.093918   1.973393   1.703100    0.000350  -0.002955  -0.000233
+   5 H       1.093918   1.973393  -1.703100    0.000350  -0.002955   0.000233
+   6 H      -0.674617  -2.063025  -1.513297    0.003232   0.002187  -0.000842
+   7 H      -0.674616  -2.063025   1.513297    0.003232   0.002187   0.000842
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.18   |       0.30   |
+                 |  CPU   |       0.02   |       0.29   |
                  ----------------------------------------
-                 |  WALL  |       0.18   |       0.31   |
+                 |  WALL  |       0.02   |       0.29   |
                  ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1    -116.08081311 -1.3D-03  0.00227  0.00135  0.03553  0.07950     14.4
+@    1    -116.08064023 -1.3D-03  0.00179  0.00123  0.03538  0.07900     12.2
                                                                     
 
 
@@ -2849,28 +2868,36 @@ total DFT gradient
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.08450   -0.00109
-    2 Stretch                  2     3                       1.47780   -0.00227
-    3 Stretch                  2     4                       1.08437   -0.00080
-    4 Stretch                  2     5                       1.08437   -0.00080
-    5 Stretch                  3     6                       0.97931   -0.00201
-    6 Stretch                  3     7                       0.97931   -0.00201
-    7 Bend                     1     2     3               108.06750   -0.00170
-    8 Bend                     1     2     4               113.55478    0.00156
-    9 Bend                     1     2     5               113.55478    0.00156
-   10 Bend                     2     3     6               113.13864   -0.00077
-   11 Bend                     2     3     7               113.13864   -0.00077
-   12 Bend                     3     2     4               104.11581   -0.00176
-   13 Bend                     3     2     5               104.11581   -0.00176
-   14 Bend                     4     2     5               112.40912    0.00125
-   15 Bend                     6     3     7               109.56721    0.00186
-   16 Torsion                  1     2     3     6          62.67908    0.00064
-   17 Torsion                  1     2     3     7         -62.67909   -0.00064
-   18 Torsion                  4     2     3     6        -176.29154    0.00067
-   19 Torsion                  4     2     3     7          58.35029   -0.00060
-   20 Torsion                  5     2     3     6         -58.35029    0.00060
-   21 Torsion                  5     2     3     7         176.29154   -0.00067
-
+    1 Stretch                  1     2                       1.08463   -0.00108
+    2 Stretch                  2     3                       1.47811   -0.00170
+    3 Stretch                  2     4                       1.08438   -0.00080
+    4 Stretch                  2     5                       1.08438   -0.00080
+    5 Stretch                  3     6                       0.98008   -0.00160
+    6 Stretch                  3     7                       0.98008   -0.00160
+    7 Bend                     1     2     3               108.02330   -0.00167
+    8 Bend                     1     2     4               113.59661    0.00156
+    9 Bend                     1     2     5               113.59661    0.00156
+   10 Bend                     2     3     6               113.15665   -0.00058
+   11 Bend                     2     3     7               113.15665   -0.00058
+   12 Bend                     3     2     4               104.07734   -0.00179
+   13 Bend                     3     2     5               104.07734   -0.00179
+   14 Bend                     4     2     5               112.42636    0.00126
+   15 Bend                     6     3     7               109.58682    0.00164
+   16 Torsion                  1     2     3     6          62.70740    0.00064
+   17 Torsion                  1     2     3     7         -62.70740   -0.00064
+   18 Torsion                  4     2     3     6        -176.25676    0.00068
+   19 Torsion                  4     2     3     7          58.32844   -0.00060
+   20 Torsion                  5     2     3     6         -58.32845    0.00060
+   21 Torsion                  5     2     3     7         176.25676   -0.00068
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
                                  NWChem DFT Module
                                  -----------------
@@ -2904,33 +2931,18 @@ total DFT gradient
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -1.86948997    2.09408781    0.00000003     1.200
-     2    0.07761877    1.44963702    0.00000003     1.850
-     3    0.10957080   -1.33572794   -0.00000003     1.520
-     4    1.09019126    1.99372675    1.69769443     1.200
-     5    1.09019135    1.99372645   -1.69769438     1.200
-     6   -0.68364413   -2.07746761   -1.50389832     1.200
-     7   -0.68364400   -2.07746769    1.50389825     1.200
+     1   -1.87031682    2.09162477    0.00000003     1.200
+     2    0.07767132    1.44886207    0.00000004     1.850
+     3    0.10986085   -1.33531126   -0.00000003     1.520
+     4    1.09042828    1.99265245    1.69774203     1.200
+     5    1.09042838    1.99265214   -1.69774199     1.200
+     6   -0.68363903   -2.07498264   -1.50558017     1.200
+     7   -0.68363890   -2.07498274    1.50558009     1.200
  number of segments per atom =        128
  number of   points per atom =        128
  atom (   nspa,  nppa )
@@ -2943,13 +2955,28 @@ total DFT gradient
     6 (     71,     0 )       0
     7 (     71,     0 )       0
  number of -cosmo- surface points =      412
- molecular surface =     65.267 angstrom**2
- molecular volume  =     31.357 angstrom**3
+ molecular surface =     65.239 angstrom**2
+ molecular volume  =     31.340 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
- G(SMD-CDS) energy (kcal/mol)  =     3.244
- SMD-CDS SASA (angstrom**2)    =    89.737
+ G(SMD-CDS) energy (kcal/mol)  =     3.243
+ SMD-CDS SASA (angstrom**2)    =    89.731
 
   Caching 1-el integrals 
 
@@ -2964,7 +2991,7 @@ total DFT gradient
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -3004,7 +3031,7 @@ total DFT gradient
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -3020,12 +3047,12 @@ total DFT gradient
 
 
 
-   Time after variat. SCF:     14.5
-   Time prior to 1st pass:     14.5
+   Time after variat. SCF:     12.3
+   Time prior to 1st pass:     12.3
 
  Integral file          = ./CH3OH2pWat_SMD_M062X_opt_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   = 143629
+ Max. records in memory =      5        Max. records in file   = 120028
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -3037,49 +3064,49 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./CH3OH2pWat_SMD_M062X_opt_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     14        Max. recs in file   =    765967
+ Max. records in memory =     14        Max. recs in file   =    640101
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667292
+           Heap Space remaining (MW):       12.60            12601756
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.9511164320 -1.62D+02  3.46D-03  8.74D-03    14.8
- d= 0,ls=0.0,diis     2   -115.9529232952 -1.81D-03  4.88D-04  5.47D-04    15.0
- d= 0,ls=0.0,diis     3   -115.9529959392 -7.26D-05  1.58D-04  2.36D-05    15.2
- d= 0,ls=0.0,diis     4   -115.9529996099 -3.67D-06  3.13D-05  4.74D-06    15.3
- d= 0,ls=0.0,diis     5   -115.9530000013 -3.91D-07  1.19D-05  8.43D-07    15.5
- d= 0,ls=0.0,diis     6   -115.9530000832 -8.19D-08  2.18D-06  4.64D-09    15.7
+ d= 0,ls=0.0,diis     1   -115.9511380269 -1.62D+02  3.42D-03  8.58D-03    12.7
+ d= 0,ls=0.0,diis     2   -115.9529045393 -1.77D-03  4.83D-04  5.40D-04    12.9
+ d= 0,ls=0.0,diis     3   -115.9529760719 -7.15D-05  1.58D-04  2.49D-05    13.2
+ d= 0,ls=0.0,diis     4   -115.9529796966 -3.62D-06  3.35D-05  6.19D-06    13.4
+ d= 0,ls=0.0,diis     5   -115.9529802201 -5.23D-07  1.21D-05  7.68D-07    13.7
+ d= 0,ls=0.0,diis     6   -115.9529802973 -7.72D-08  2.19D-06  4.64D-09    13.9
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667292
+           Heap Space remaining (MW):       12.60            12601756
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -116.0794583221 -1.26D-01  3.08D-03  6.60D-03    16.1
- d= 0,ls=0.0,diis     2   -116.0810113952 -1.55D-03  6.77D-04  3.57D-04    16.6
- d= 0,ls=0.0,diis     3   -116.0810824270 -7.10D-05  2.22D-04  4.32D-05    17.0
- d= 0,ls=0.0,diis     4   -116.0810825391 -1.12D-07  5.21D-05  1.62D-05    17.4
- d= 0,ls=0.0,diis     5   -116.0810844468 -1.91D-06  1.40D-05  3.94D-07    17.8
- d= 0,ls=0.0,diis     6   -116.0810845299 -8.31D-08  3.11D-06  5.40D-08    18.2
+ d= 0,ls=0.0,diis     1   -116.0793174409 -1.26D-01  3.06D-03  6.50D-03    14.2
+ d= 0,ls=0.0,diis     2   -116.0808419470 -1.52D-03  6.69D-04  3.48D-04    14.5
+ d= 0,ls=0.0,diis     3   -116.0809101443 -6.82D-05  2.20D-04  4.04D-05    14.8
+ d= 0,ls=0.0,diis     4   -116.0809098698  2.75D-07  5.01D-05  1.53D-05    15.1
+ d= 0,ls=0.0,diis     5   -116.0809116024 -1.73D-06  1.37D-05  3.86D-07    15.4
+ d= 0,ls=0.0,diis     6   -116.0809116387 -3.63D-08  2.93D-06  4.77D-08    15.8
 
 
-         Total DFT energy =     -116.081084529942
-      One electron energy =     -238.827055840819
-           Coulomb energy =       96.408379099212
-    Exchange-Corr. energy =      -15.506471198512
- Nuclear repulsion energy =       46.330283710415
+         Total DFT energy =     -116.080911638725
+      One electron energy =     -238.851478141006
+           Coulomb energy =       96.418248115530
+    Exchange-Corr. energy =      -15.506549426417
+ Nuclear repulsion energy =       46.338394375720
 
-             COSMO energy =       -4.486220300238
+             COSMO energy =       -4.479526562552
 
- Numeric. integr. density =       18.000000576880
+ Numeric. integr. density =       18.000000612076
 
-     Total iterative time =      3.8s
+     Total iterative time =      3.4s
 
 
                                 COSMO-SMD solvation results
@@ -3087,420 +3114,420 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.953000083195
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.951004841149
-                               delta internal energy  =         0.001995242046 (    1.25 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086254742872
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135249901723 (  -84.87 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -116.081084529942
-                       G(SMD-CDS) energy contribution =         0.005170212929 (    3.24 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.128084446747 (  -80.37 kcal/mol)
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952980297310
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.951018213889
+                               delta internal energy  =         0.001962083421 (    1.23 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086080264491
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135062050602 (  -84.75 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -116.080911638725
+                       G(SMD-CDS) energy contribution =         0.005168625766 (    3.24 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.127931341415 (  -80.28 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.978370D+01
+ Vector    1  Occ=2.000000D+00  E=-1.978408D+01
               MO Center=  5.8D-02, -7.1D-01, -1.4D-08, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.993933  3 O  s          
+    18      0.993934  3 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.062629D+01
-              MO Center=  4.1D-02,  7.7D-01,  1.8D-08, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.062636D+01
+              MO Center=  4.1D-02,  7.7D-01,  1.9D-08, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.993987  2 C  s                  4      0.041120  2 C  s          
+     3      0.993987  2 C  s                  4      0.041122  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.279475D+00
-              MO Center= -4.2D-02, -6.5D-01, -2.0D-09, r^2= 5.6D-01
+ Vector    3  Occ=2.000000D+00  E=-1.279915D+00
+              MO Center= -4.2D-02, -6.5D-01, -2.5D-09, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.482152  3 O  s                 23      0.437440  3 O  s          
-    18     -0.209410  3 O  s                 37      0.105169  6 H  s          
-    39      0.105169  7 H  s                  4      0.088599  2 C  s          
-     6     -0.075408  2 C  py                20     -0.068288  3 O  px         
-     3     -0.048786  2 C  s                 24     -0.034029  3 O  px         
+    19      0.482045  3 O  s                 23      0.437603  3 O  s          
+    18     -0.209398  3 O  s                 37      0.105024  6 H  s          
+    39      0.105024  7 H  s                  4      0.088743  2 C  s          
+     6     -0.075558  2 C  py                20     -0.068283  3 O  px         
+     3     -0.048879  2 C  s                 24     -0.034167  3 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-8.455015D-01
-              MO Center=  3.9D-02,  3.1D-01, -2.8D-08, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.456496D-01
+              MO Center=  3.9D-02,  3.1D-01, -2.7D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.353946  2 C  s                  8      0.306247  2 C  s          
-    21      0.293113  3 O  py                 3     -0.177823  2 C  s          
-    25      0.160849  3 O  py                33      0.119006  4 H  s          
-    35      0.119006  5 H  s                  1      0.111603  1 H  s          
-    23     -0.105714  3 O  s                 19     -0.087930  3 O  s          
+     4      0.353819  2 C  s                  8      0.306320  2 C  s          
+    21      0.293338  3 O  py                 3     -0.177790  2 C  s          
+    25      0.161007  3 O  py                33      0.118952  4 H  s          
+    35      0.118952  5 H  s                  1      0.111515  1 H  s          
+    23     -0.106231  3 O  s                 19     -0.088254  3 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-7.287724D-01
-              MO Center= -5.2D-02, -7.1D-01, -2.3D-08, r^2= 8.5D-01
+ Vector    5  Occ=2.000000D+00  E=-7.293411D-01
+              MO Center= -5.2D-02, -7.1D-01, -2.4D-08, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.538221  3 O  pz                26      0.316977  3 O  pz         
-    37     -0.202562  6 H  s                 39      0.202562  7 H  s          
-     7      0.113901  2 C  pz                29     -0.055337  3 O  dxz        
-    11      0.048333  2 C  pz                33      0.040928  4 H  s          
-    35     -0.040928  5 H  s                 38     -0.039727  6 H  s          
+    22      0.538079  3 O  pz                26      0.317060  3 O  pz         
+    37     -0.202535  6 H  s                 39      0.202535  7 H  s          
+     7      0.113936  2 C  pz                29     -0.055414  3 O  dxz        
+    11      0.048448  2 C  pz                33      0.040910  4 H  s          
+    35     -0.040910  5 H  s                 38     -0.039624  6 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-6.305522D-01
-              MO Center= -9.4D-02,  9.6D-02,  3.7D-08, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-6.306792D-01
+              MO Center= -9.5D-02,  9.5D-02,  4.0D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.337225  3 O  py                20      0.313657  3 O  px         
-     6     -0.263926  2 C  py                25      0.211198  3 O  py         
-     8     -0.204221  2 C  s                 24      0.200718  3 O  px         
-     1     -0.159577  1 H  s                 23      0.157178  3 O  s          
-     5      0.129989  2 C  px                 4     -0.128189  2 C  s          
+    21      0.336489  3 O  py                20      0.314505  3 O  px         
+     6     -0.263599  2 C  py                25      0.210798  3 O  py         
+     8     -0.204357  2 C  s                 24      0.201378  3 O  px         
+     1     -0.159682  1 H  s                 23      0.157000  3 O  s          
+     5      0.130528  2 C  px                 4     -0.128100  2 C  s          
 
- Vector    7  Occ=2.000000D+00  E=-5.769558D-01
-              MO Center=  1.6D-01, -2.7D-02,  4.1D-08, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-5.773508D-01
+              MO Center=  1.6D-01, -2.7D-02,  4.3D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.370949  3 O  px                21     -0.317088  3 O  py         
-     5      0.267167  2 C  px                24      0.252717  3 O  px         
-    25     -0.212394  3 O  py                 6      0.187196  2 C  py         
-     9      0.127032  2 C  px                33      0.121045  4 H  s          
-    35      0.121045  5 H  s                  8      0.094538  2 C  s          
+    20      0.370431  3 O  px                21     -0.317805  3 O  py         
+     5      0.266654  2 C  px                24      0.252392  3 O  px         
+    25     -0.212850  3 O  py                 6      0.187834  2 C  py         
+     9      0.126780  2 C  px                33      0.121142  4 H  s          
+    35      0.121141  5 H  s                  8      0.095283  2 C  s          
 
- Vector    8  Occ=2.000000D+00  E=-4.977735D-01
-              MO Center=  2.6D-01,  7.9D-01,  3.4D-09, r^2= 1.3D+00
+ Vector    8  Occ=2.000000D+00  E=-4.978990D-01
+              MO Center=  2.6D-01,  7.9D-01,  8.0D-10, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.468964  2 C  pz                33      0.236290  4 H  s          
-    35     -0.236290  5 H  s                 11      0.232666  2 C  pz         
-    34      0.151946  4 H  s                 36     -0.151946  5 H  s          
-    22     -0.151158  3 O  pz                26     -0.097177  3 O  pz         
-    37      0.076063  6 H  s                 39     -0.076063  7 H  s          
+     7      0.468962  2 C  pz                33      0.236262  4 H  s          
+    35     -0.236262  5 H  s                 11      0.233039  2 C  pz         
+    22     -0.151257  3 O  pz                34      0.151654  4 H  s          
+    36     -0.151654  5 H  s                 26     -0.097270  3 O  pz         
+    37      0.076141  6 H  s                 39     -0.076141  7 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.618516D-01
+ Vector    9  Occ=2.000000D+00  E=-4.619753D-01
               MO Center= -1.0D-01,  3.2D-01, -3.6D-08, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20     -0.406252  3 O  px                 5      0.379467  2 C  px         
-    24     -0.306892  3 O  px                 1     -0.244926  1 H  s          
-     9      0.184571  2 C  px                 2     -0.174525  1 H  s          
-    23     -0.120924  3 O  s                 33      0.114103  4 H  s          
-    35      0.114103  5 H  s                 21      0.098790  3 O  py         
+    20     -0.406034  3 O  px                 5      0.379647  2 C  px         
+    24     -0.306763  3 O  px                 1     -0.245028  1 H  s          
+     9      0.184849  2 C  px                 2     -0.174402  1 H  s          
+    23     -0.120639  3 O  s                 33      0.114145  4 H  s          
+    35      0.114145  5 H  s                 21      0.098764  3 O  py         
 
- Vector   10  Occ=0.000000D+00  E= 6.821681D-02
-              MO Center= -3.2D-01, -6.0D-01, -1.4D-07, r^2= 3.0D+00
+ Vector   10  Occ=0.000000D+00  E= 6.788782D-02
+              MO Center= -3.2D-01, -6.0D-01, -1.5D-07, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.321936  3 O  s                 38     -0.713195  6 H  s          
-    40     -0.713195  7 H  s                 10      0.556927  2 C  py         
-     6      0.266539  2 C  py                24     -0.247120  3 O  px         
-     2     -0.205978  1 H  s                 34     -0.194123  4 H  s          
-    36     -0.194123  5 H  s                 19      0.188832  3 O  s          
+    23      1.320518  3 O  s                 38     -0.714155  6 H  s          
+    40     -0.714155  7 H  s                 10      0.554985  2 C  py         
+     6      0.265301  2 C  py                24     -0.247379  3 O  px         
+     2     -0.206456  1 H  s                 34     -0.194884  4 H  s          
+    36     -0.194884  5 H  s                 19      0.188892  3 O  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.611842D-01
-              MO Center= -3.4D-01, -1.0D+00,  7.1D-06, r^2= 2.9D+00
+ Vector   11  Occ=0.000000D+00  E= 1.608409D-01
+              MO Center= -3.4D-01, -1.0D+00,  4.2D-06, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.159199  6 H  s                 40     -1.159204  7 H  s          
-    26      0.673478  3 O  pz                34     -0.373864  4 H  s          
-    36      0.373850  5 H  s                 22      0.364321  3 O  pz         
-    11      0.272632  2 C  pz                37      0.155224  6 H  s          
-    39     -0.155225  7 H  s                  7      0.128445  2 C  pz         
+    38      1.158834  6 H  s                 40     -1.158837  7 H  s          
+    26      0.673990  3 O  pz                34     -0.370850  4 H  s          
+    36      0.370842  5 H  s                 22      0.364745  3 O  pz         
+    11      0.269924  2 C  pz                37      0.155321  6 H  s          
+    39     -0.155321  7 H  s                  7      0.127911  2 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 1.656236D-01
-              MO Center= -5.4D-02,  8.5D-01, -7.3D-06, r^2= 3.1D+00
+ Vector   12  Occ=0.000000D+00  E= 1.657154D-01
+              MO Center= -5.4D-02,  8.5D-01, -4.3D-06, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.267042  2 C  s                  2     -0.911458  1 H  s          
-    34     -0.802681  4 H  s                 36     -0.802690  5 H  s          
-    25     -0.642206  3 O  py                10     -0.491062  2 C  py         
-    23     -0.484251  3 O  s                 21     -0.302180  3 O  py         
-    38     -0.264466  6 H  s                 40     -0.264447  7 H  s          
+     8      2.264875  2 C  s                  2     -0.909763  1 H  s          
+    34     -0.799988  4 H  s                 36     -0.799994  5 H  s          
+    25     -0.643985  3 O  py                10     -0.496267  2 C  py         
+    23     -0.488639  3 O  s                 21     -0.302841  3 O  py         
+    38     -0.264023  6 H  s                 40     -0.264013  7 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.901931D-01
-              MO Center=  5.2D-02,  2.7D-01, -6.7D-07, r^2= 3.7D+00
+ Vector   13  Occ=0.000000D+00  E= 1.901094D-01
+              MO Center=  5.2D-02,  2.8D-01, -5.8D-07, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.032160  2 C  s                 10      0.971411  2 C  py         
-    34     -0.900733  4 H  s                 36     -0.900734  5 H  s          
-    38      0.624381  6 H  s                 40      0.624380  7 H  s          
-     2     -0.522927  1 H  s                 25      0.514485  3 O  py         
-     6      0.332079  2 C  py                21      0.289463  3 O  py         
+     8      1.036126  2 C  s                 10      0.971436  2 C  py         
+    34     -0.901093  4 H  s                 36     -0.901094  5 H  s          
+    38      0.623052  6 H  s                 40      0.623051  7 H  s          
+     2     -0.528179  1 H  s                 25      0.513022  3 O  py         
+     6      0.331975  2 C  py                21      0.288786  3 O  py         
 
- Vector   14  Occ=0.000000D+00  E= 2.122429D-01
-              MO Center=  4.6D-01,  9.1D-01, -2.5D-05, r^2= 3.2D+00
+ Vector   14  Occ=0.000000D+00  E= 2.122458D-01
+              MO Center=  4.6D-01,  9.2D-01, -2.7D-05, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.542755  4 H  s                 36      1.542806  5 H  s          
-    11      1.407191  2 C  pz                 7      0.358700  2 C  pz         
-    26     -0.334120  3 O  pz                38     -0.308586  6 H  s          
-    40      0.308593  7 H  s                 22     -0.130705  3 O  pz         
-    33     -0.106026  4 H  s                 35      0.106028  5 H  s          
+    34     -1.543209  4 H  s                 36      1.543263  5 H  s          
+    11      1.407644  2 C  pz                 7      0.358919  2 C  pz         
+    26     -0.332841  3 O  pz                38     -0.305842  6 H  s          
+    40      0.305848  7 H  s                 22     -0.130106  3 O  pz         
+    33     -0.106288  4 H  s                 35      0.106291  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 2.150878D-01
-              MO Center= -5.2D-01,  1.1D+00,  2.6D-05, r^2= 2.8D+00
+ Vector   15  Occ=0.000000D+00  E= 2.150150D-01
+              MO Center= -5.2D-01,  1.1D+00,  2.7D-05, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.897990  1 H  s                  9      1.414865  2 C  px         
-    34     -0.845742  4 H  s                 36     -0.845645  5 H  s          
-     5      0.390589  2 C  px                10     -0.234016  2 C  py         
-    24     -0.209547  3 O  px                25     -0.130805  3 O  py         
-     1      0.119064  1 H  s                 38     -0.097747  6 H  s          
+     2      1.896520  1 H  s                  9      1.415404  2 C  px         
+    34     -0.847581  4 H  s                 36     -0.847481  5 H  s          
+     5      0.390860  2 C  px                10     -0.231426  2 C  py         
+    24     -0.209363  3 O  px                25     -0.129750  3 O  py         
+     1      0.119111  1 H  s                 38     -0.096194  6 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 5.449661D-01
-              MO Center=  8.3D-02,  9.1D-01, -1.5D-07, r^2= 1.9D+00
+ Vector   16  Occ=0.000000D+00  E= 5.448865D-01
+              MO Center=  8.2D-02,  9.1D-01, -1.5D-07, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.516557  2 C  py                 6     -0.935536  2 C  py         
-    23      0.829808  3 O  s                  8     -0.640625  2 C  s          
-     4      0.319009  2 C  s                 25      0.303992  3 O  py         
-     9     -0.206396  2 C  px                 1     -0.188391  1 H  s          
-    21     -0.183678  3 O  py                19     -0.177749  3 O  s          
+    10      1.516062  2 C  py                 6     -0.935823  2 C  py         
+    23      0.829507  3 O  s                  8     -0.641509  2 C  s          
+     4      0.319339  2 C  s                 25      0.302637  3 O  py         
+     9     -0.203854  2 C  px                 1     -0.187736  1 H  s          
+    21     -0.183629  3 O  py                38      0.178941  6 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 5.800170D-01
-              MO Center= -1.6D-01,  5.8D-01,  1.7D-08, r^2= 2.2D+00
+ Vector   17  Occ=0.000000D+00  E= 5.799584D-01
+              MO Center= -1.6D-01,  5.8D-01,  1.2D-08, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.492495  2 C  pz                 7     -0.705472  2 C  pz         
-    33     -0.407579  4 H  s                 35      0.407579  5 H  s          
-    37      0.243930  6 H  s                 39     -0.243929  7 H  s          
-    34     -0.229594  4 H  s                 36      0.229594  5 H  s          
-    14     -0.173087  2 C  dxz               31      0.093967  3 O  dyz        
+    11      1.493884  2 C  pz                 7     -0.705892  2 C  pz         
+    33     -0.407635  4 H  s                 35      0.407635  5 H  s          
+    37      0.243460  6 H  s                 39     -0.243460  7 H  s          
+    34     -0.230146  4 H  s                 36      0.230146  5 H  s          
+    14     -0.173196  2 C  dxz               31      0.093793  3 O  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 5.904805D-01
-              MO Center=  2.4D-01,  6.6D-01,  6.5D-08, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 5.904664D-01
+              MO Center=  2.5D-01,  6.6D-01,  7.4D-08, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.675915  2 C  px                 5     -0.733930  2 C  px         
-     1      0.429796  1 H  s                  2      0.409093  1 H  s          
-    33     -0.251519  4 H  s                 35     -0.251519  5 H  s          
-    34     -0.224781  4 H  s                 36     -0.224781  5 H  s          
-    23      0.194389  3 O  s                 10      0.186000  2 C  py         
+     9      1.677597  2 C  px                 5     -0.734232  2 C  px         
+     1      0.430020  1 H  s                  2      0.410302  1 H  s          
+    33     -0.251313  4 H  s                 35     -0.251313  5 H  s          
+    34     -0.225522  4 H  s                 36     -0.225522  5 H  s          
+    23      0.193598  3 O  s                 10      0.184790  2 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 8.016385D-01
-              MO Center= -5.2D-02, -3.1D-01,  8.4D-07, r^2= 2.8D+00
+ Vector   19  Occ=0.000000D+00  E= 8.013436D-01
+              MO Center= -5.2D-02, -3.1D-01,  9.1D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.492089  2 C  pz                34     -0.892219  4 H  s          
-    36      0.892221  5 H  s                 38      0.700484  6 H  s          
-    40     -0.700486  7 H  s                 37     -0.667830  6 H  s          
-    39      0.667832  7 H  s                  7     -0.598746  2 C  pz         
-    26     -0.445929  3 O  pz                31     -0.272854  3 O  dyz        
+    11      1.490589  2 C  pz                34     -0.891487  4 H  s          
+    36      0.891489  5 H  s                 38      0.701208  6 H  s          
+    40     -0.701210  7 H  s                 37     -0.668120  6 H  s          
+    39      0.668123  7 H  s                  7     -0.598043  2 C  pz         
+    26     -0.444797  3 O  pz                31     -0.272767  3 O  dyz        
 
- Vector   20  Occ=0.000000D+00  E= 8.225289D-01
+ Vector   20  Occ=0.000000D+00  E= 8.213728D-01
               MO Center= -2.3D-01, -9.5D-01, -1.5D-06, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.745450  6 H  s                 39      0.745448  7 H  s          
-    23      0.577185  3 O  s                 38     -0.537664  6 H  s          
-    40     -0.537662  7 H  s                  2     -0.473704  1 H  s          
-    25      0.448213  3 O  py                 9     -0.432900  2 C  px         
-    20      0.396812  3 O  px                19     -0.312138  3 O  s          
+    37      0.746279  6 H  s                 39      0.746276  7 H  s          
+    23      0.580579  3 O  s                 38     -0.538797  6 H  s          
+    40     -0.538795  7 H  s                  2     -0.472499  1 H  s          
+    25      0.449380  3 O  py                 9     -0.432666  2 C  px         
+    20      0.394107  3 O  px                19     -0.313556  3 O  s          
 
- Vector   21  Occ=0.000000D+00  E= 8.921382D-01
-              MO Center= -3.7D-05,  2.0D-01, -8.4D-08, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 8.918603D-01
+              MO Center=  5.0D-04,  2.0D-01, -9.2D-08, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.482343  2 C  px                 2      1.359633  1 H  s          
-    24     -0.880549  3 O  px                 5     -0.696974  2 C  px         
-    34     -0.673742  4 H  s                 36     -0.673742  5 H  s          
-    20      0.637648  3 O  px                 1     -0.416862  1 H  s          
-    33      0.321399  4 H  s                 35      0.321399  5 H  s          
+     9      1.480791  2 C  px                 2      1.357491  1 H  s          
+    24     -0.882275  3 O  px                 5     -0.695600  2 C  px         
+    34     -0.671499  4 H  s                 36     -0.671499  5 H  s          
+    20      0.639193  3 O  px                 1     -0.415701  1 H  s          
+    33      0.320613  4 H  s                 35      0.320613  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 9.319368D-01
-              MO Center= -1.1D-01,  5.5D-01, -6.1D-07, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 9.316866D-01
+              MO Center= -1.2D-01,  5.5D-01, -5.3D-07, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.806683  1 H  s                 23     -0.742353  3 O  s          
-     2     -0.581693  1 H  s                 33      0.535519  4 H  s          
-    35      0.535520  5 H  s                 25     -0.462100  3 O  py         
-    19      0.444752  3 O  s                 21      0.400114  3 O  py         
-     6     -0.326832  2 C  py                 8     -0.298757  2 C  s          
+     1      0.808263  1 H  s                 23     -0.740113  3 O  s          
+     2     -0.585121  1 H  s                 33      0.534183  4 H  s          
+    35      0.534184  5 H  s                 25     -0.461717  3 O  py         
+    19      0.443798  3 O  s                 21      0.400262  3 O  py         
+     6     -0.325804  2 C  py                 8     -0.299562  2 C  s          
 
- Vector   23  Occ=0.000000D+00  E= 9.418707D-01
-              MO Center=  1.9D-01,  2.8D-01,  1.0D-06, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 9.417476D-01
+              MO Center=  1.9D-01,  2.8D-01,  1.2D-06, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.082097  4 H  s                 36     -1.082095  5 H  s          
-    11     -0.803107  2 C  pz                38      0.652761  6 H  s          
-    40     -0.652760  7 H  s                 33     -0.607387  4 H  s          
-    35      0.607385  5 H  s                  7      0.575106  2 C  pz         
-    26      0.501529  3 O  pz                22     -0.486798  3 O  pz         
+    34      1.082121  4 H  s                 36     -1.082118  5 H  s          
+    11     -0.803677  2 C  pz                38      0.653394  6 H  s          
+    40     -0.653392  7 H  s                 33     -0.606942  4 H  s          
+    35      0.606940  5 H  s                  7      0.574626  2 C  pz         
+    26      0.504144  3 O  pz                22     -0.488047  3 O  pz         
 
- Vector   24  Occ=0.000000D+00  E= 9.642722D-01
-              MO Center=  2.0D-01, -1.3D-01, -1.9D-07, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 9.639974D-01
+              MO Center=  2.0D-01, -1.3D-01, -4.1D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.197837  2 C  s                 23      1.042214  3 O  s          
-    34     -0.715002  4 H  s                 36     -0.715004  5 H  s          
-    19     -0.568535  3 O  s                 24      0.532747  3 O  px         
-    25     -0.535096  3 O  py                 4     -0.487614  2 C  s          
-    38     -0.434794  6 H  s                 40     -0.434796  7 H  s          
+     8      1.196223  2 C  s                 23      1.036479  3 O  s          
+    34     -0.716530  4 H  s                 36     -0.716533  5 H  s          
+    19     -0.565712  3 O  s                 25     -0.537290  3 O  py         
+    24      0.531481  3 O  px                 4     -0.486699  2 C  s          
+    38     -0.433183  6 H  s                 40     -0.433184  7 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.033562D+00
-              MO Center= -2.4D-02,  6.4D-01, -2.8D-07, r^2= 2.8D+00
+ Vector   25  Occ=0.000000D+00  E= 1.033401D+00
+              MO Center= -2.3D-02,  6.4D-01, -1.0D-06, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.898313  2 C  s                  4     -1.714534  2 C  s          
-     2     -1.248346  1 H  s                 34     -1.153554  4 H  s          
-    36     -1.153554  5 H  s                 10      0.668326  2 C  py         
-    25      0.498728  3 O  py                21     -0.418481  3 O  py         
-    23     -0.321752  3 O  s                 38      0.259886  6 H  s          
+     8      3.892764  2 C  s                  4     -1.712801  2 C  s          
+     2     -1.245751  1 H  s                 34     -1.154164  4 H  s          
+    36     -1.154166  5 H  s                 10      0.668518  2 C  py         
+    25      0.501735  3 O  py                21     -0.419195  3 O  py         
+    23     -0.326114  3 O  s                 38      0.262339  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.078604D+00
-              MO Center=  1.6D-01, -3.0D-01,  2.9D-07, r^2= 2.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.078291D+00
+              MO Center=  1.6D-01, -3.0D-01,  6.9D-07, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.564732  3 O  pz                22     -0.852191  3 O  pz         
-    38      0.691411  6 H  s                 40     -0.691409  7 H  s          
-    34     -0.453241  4 H  s                 36      0.453240  5 H  s          
-     7     -0.363133  2 C  pz                14      0.318600  2 C  dxz        
-    33      0.299189  4 H  s                 35     -0.299188  5 H  s          
+    26      1.564419  3 O  pz                22     -0.851390  3 O  pz         
+    38      0.689771  6 H  s                 40     -0.689767  7 H  s          
+    34     -0.455049  4 H  s                 36      0.455046  5 H  s          
+     7     -0.364235  2 C  pz                14      0.318897  2 C  dxz        
+    33      0.299675  4 H  s                 35     -0.299673  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.102206D+00
-              MO Center= -2.4D-01, -6.2D-01,  2.7D-07, r^2= 2.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.101551D+00
+              MO Center= -2.4D-01, -6.2D-01,  7.0D-07, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.441407  2 C  s                 25     -1.434783  3 O  py         
-    23      1.321902  3 O  s                 24     -0.834259  3 O  px         
-     4     -0.799740  2 C  s                 38     -0.752517  6 H  s          
-    40     -0.752518  7 H  s                 19     -0.703800  3 O  s          
-     2     -0.654661  1 H  s                 21      0.508912  3 O  py         
+     8      2.450051  2 C  s                 25     -1.430612  3 O  py         
+    23      1.324477  3 O  s                 24     -0.833580  3 O  px         
+     4     -0.803954  2 C  s                 38     -0.753027  6 H  s          
+    40     -0.753030  7 H  s                 19     -0.705981  3 O  s          
+     2     -0.658332  1 H  s                 21      0.507090  3 O  py         
 
- Vector   28  Occ=0.000000D+00  E= 1.440233D+00
-              MO Center=  7.9D-03,  7.1D-02,  1.8D-07, r^2= 1.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.439998D+00
+              MO Center=  8.6D-03,  7.1D-02,  1.2D-07, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.207187  2 C  s                 23     -2.858459  3 O  s          
-    25     -1.022820  3 O  py                19      0.949267  3 O  s          
-     4     -0.894294  2 C  s                 10     -0.777338  2 C  py         
-    28      0.767262  3 O  dxy               13     -0.691530  2 C  dxy        
-    34     -0.466039  4 H  s                 36     -0.466038  5 H  s          
+     8      3.202808  2 C  s                 23     -2.852421  3 O  s          
+    25     -1.022330  3 O  py                19      0.946622  3 O  s          
+     4     -0.892416  2 C  s                 10     -0.777457  2 C  py         
+    28      0.769022  3 O  dxy               13     -0.693786  2 C  dxy        
+    34     -0.465625  4 H  s                 36     -0.465623  5 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.529954D+00
-              MO Center=  1.1D-01, -2.2D-01, -2.0D-06, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 1.529325D+00
+              MO Center=  1.1D-01, -2.2D-01, -2.1D-06, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.978986  3 O  dyz               16      0.934146  2 C  dyz        
-    29      0.832503  3 O  dxz               26      0.444615  3 O  pz         
-    14     -0.306213  2 C  dxz               37      0.172599  6 H  s          
-    39     -0.172621  7 H  s                 33     -0.116023  4 H  s          
-    35      0.116050  5 H  s                 38      0.113143  6 H  s          
+    31     -0.979715  3 O  dyz               16      0.933877  2 C  dyz        
+    29      0.831355  3 O  dxz               26      0.444601  3 O  pz         
+    14     -0.306072  2 C  dxz               37      0.172470  6 H  s          
+    39     -0.172494  7 H  s                 33     -0.116248  4 H  s          
+    35      0.116275  5 H  s                 38      0.113157  6 H  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.532535D+00
-              MO Center=  5.4D-02, -1.9D-01,  2.1D-06, r^2= 1.5D+00
+ Vector   30  Occ=0.000000D+00  E= 1.532134D+00
+              MO Center=  5.5D-02, -1.9D-01,  2.2D-06, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.719212  3 O  s                  8     -2.284609  2 C  s          
-    19     -0.936050  3 O  s                 13     -0.715590  2 C  dxy        
-    25      0.713850  3 O  py                28      0.689132  3 O  dxy        
-    32     -0.623095  3 O  dzz               10      0.611208  2 C  py         
-     4      0.572070  2 C  s                 30     -0.371220  3 O  dyy        
+    23      2.728188  3 O  s                  8     -2.297419  2 C  s          
+    19     -0.938525  3 O  s                 25      0.719482  3 O  py         
+    13     -0.714168  2 C  dxy               28      0.687566  3 O  dxy        
+    32     -0.623001  3 O  dzz               10      0.615188  2 C  py         
+     4      0.574886  2 C  s                 30     -0.372677  3 O  dyy        
 
- Vector   31  Occ=0.000000D+00  E= 1.952818D+00
-              MO Center= -4.5D-02,  2.7D-02, -7.8D-08, r^2= 1.3D+00
+ Vector   31  Occ=0.000000D+00  E= 1.953418D+00
+              MO Center= -4.5D-02,  2.5D-02, -5.8D-08, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.969038  3 O  s                  8     -1.128420  2 C  s          
-    19     -0.863165  3 O  s                 27     -0.763772  3 O  dxx        
-    12     -0.525289  2 C  dxx               24     -0.517827  3 O  px         
-     1      0.478613  1 H  s                 25      0.453578  3 O  py         
-     9      0.444207  2 C  px                15      0.431109  2 C  dyy        
+    23      1.977365  3 O  s                  8     -1.134144  2 C  s          
+    19     -0.865498  3 O  s                 27     -0.765231  3 O  dxx        
+    12     -0.525053  2 C  dxx               24     -0.518724  3 O  px         
+     1      0.479561  1 H  s                 25      0.456624  3 O  py         
+     9      0.444651  2 C  px                15      0.429579  2 C  dyy        
 
- Vector   32  Occ=0.000000D+00  E= 2.049446D+00
-              MO Center=  7.0D-02,  1.9D-01,  2.6D-08, r^2= 1.4D+00
+ Vector   32  Occ=0.000000D+00  E= 2.049999D+00
+              MO Center=  7.0D-02,  1.9D-01,  3.1D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.982772  3 O  s                 17      0.689325  2 C  dzz        
-    15     -0.594181  2 C  dyy               24     -0.579578  3 O  px         
-     9      0.546110  2 C  px                13     -0.508542  2 C  dxy        
-    30     -0.458966  3 O  dyy               32      0.460195  3 O  dzz        
-    37     -0.433456  6 H  s                 39     -0.433456  7 H  s          
+    23      0.982516  3 O  s                 17      0.689943  2 C  dzz        
+    15     -0.595883  2 C  dyy               24     -0.578159  3 O  px         
+     9      0.545104  2 C  px                13     -0.505004  2 C  dxy        
+    30     -0.459439  3 O  dyy               32      0.460591  3 O  dzz        
+    37     -0.433421  6 H  s                 39     -0.433421  7 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.081544D+00
-              MO Center=  1.3D-02,  2.2D-01,  1.7D-07, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.082379D+00
+              MO Center=  1.3D-02,  2.2D-01,  1.4D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16     -1.082201  2 C  dyz               14      1.047088  2 C  dxz        
-    26     -0.905783  3 O  pz                29      0.831873  3 O  dxz        
-    11      0.790959  2 C  pz                31     -0.767262  3 O  dyz        
-    37     -0.342984  6 H  s                 39      0.342985  7 H  s          
-    33     -0.310708  4 H  s                 35      0.310708  5 H  s          
+    16     -1.081090  2 C  dyz               14      1.049852  2 C  dxz        
+    26     -0.905950  3 O  pz                29      0.829831  3 O  dxz        
+    11      0.791646  2 C  pz                31     -0.768726  3 O  dyz        
+    37     -0.343065  6 H  s                 39      0.343066  7 H  s          
+    33     -0.312084  4 H  s                 35      0.312084  5 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.259237D+00
-              MO Center=  1.4D-02, -9.5D-02, -1.5D-07, r^2= 1.5D+00
+ Vector   34  Occ=0.000000D+00  E= 2.258916D+00
+              MO Center=  1.4D-02, -9.7D-02, -1.7D-07, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.775809  3 O  s                 28      1.015385  3 O  dxy        
-     8     -0.961620  2 C  s                 12      0.711559  2 C  dxx        
-    27     -0.613673  3 O  dxx               19     -0.552988  3 O  s          
-    37     -0.549803  6 H  s                 39     -0.549802  7 H  s          
-    17     -0.468575  2 C  dzz                1     -0.464691  1 H  s          
+    23      1.774277  3 O  s                 28      1.019537  3 O  dxy        
+     8     -0.963427  2 C  s                 12      0.710523  2 C  dxx        
+    27     -0.613007  3 O  dxx               19     -0.552498  3 O  s          
+    37     -0.548837  6 H  s                 39     -0.548836  7 H  s          
+    17     -0.466989  2 C  dzz                1     -0.462718  1 H  s          
 
- Vector   35  Occ=0.000000D+00  E= 2.282995D+00
-              MO Center=  1.1D-01,  7.1D-01, -1.1D-07, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 2.282804D+00
+              MO Center=  1.1D-01,  7.1D-01, -1.2D-07, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.526764  2 C  dxz               16      1.162151  2 C  dyz        
-    33     -0.649805  4 H  s                 35      0.649806  5 H  s          
-    31      0.521620  3 O  dyz               11      0.355919  2 C  pz         
-    29     -0.218826  3 O  dxz                7      0.142103  2 C  pz         
-    34      0.105620  4 H  s                 36     -0.105620  5 H  s          
+    14      1.524152  2 C  dxz               16      1.164436  2 C  dyz        
+    33     -0.648985  4 H  s                 35      0.648986  5 H  s          
+    31      0.527575  3 O  dyz               11      0.354834  2 C  pz         
+    29     -0.215420  3 O  dxz                7      0.141674  2 C  pz         
+    34      0.105806  4 H  s                 36     -0.105806  5 H  s          
 
- Vector   36  Occ=0.000000D+00  E= 2.303583D+00
-              MO Center=  1.7D-02,  4.1D-01,  2.2D-07, r^2= 1.3D+00
+ Vector   36  Occ=0.000000D+00  E= 2.303056D+00
+              MO Center=  1.7D-02,  4.2D-01,  2.3D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.434151  2 C  dxy               28      1.059630  3 O  dxy        
-     1      0.599191  1 H  s                 17      0.544711  2 C  dzz        
-    23      0.505730  3 O  s                 12     -0.463839  2 C  dxx        
-     8     -0.354965  2 C  s                 33     -0.258959  4 H  s          
-    35     -0.258956  5 H  s                 37     -0.181376  6 H  s          
+    13      1.434911  2 C  dxy               28      1.056151  3 O  dxy        
+     1      0.599924  1 H  s                 17      0.545573  2 C  dzz        
+    23      0.492764  3 O  s                 12     -0.466715  2 C  dxx        
+     8     -0.348662  2 C  s                 33     -0.259665  4 H  s          
+    35     -0.259662  5 H  s                 37     -0.176979  6 H  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.521273D+00
-              MO Center=  1.0D-02, -7.2D-01, -7.5D-08, r^2= 9.6D-01
+ Vector   37  Occ=0.000000D+00  E= 2.520237D+00
+              MO Center=  1.0D-02, -7.2D-01, -9.2D-08, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.586189  3 O  dxz               31      1.456169  3 O  dyz        
-    37     -0.930467  6 H  s                 39      0.930467  7 H  s          
-    26     -0.902083  3 O  pz                14     -0.302163  2 C  dxz        
-    16      0.159011  2 C  dyz               11      0.150740  2 C  pz         
-     7     -0.068376  2 C  pz                33      0.065910  4 H  s          
+    29      1.588410  3 O  dxz               31      1.451433  3 O  dyz        
+    37     -0.930144  6 H  s                 39      0.930143  7 H  s          
+    26     -0.903589  3 O  pz                14     -0.306305  2 C  dxz        
+    16      0.154847  2 C  dyz               11      0.149790  2 C  pz         
+     7     -0.068427  2 C  pz                33      0.067672  4 H  s          
 
- Vector   38  Occ=0.000000D+00  E= 2.715343D+00
-              MO Center=  4.7D-02, -4.4D-02,  4.1D-08, r^2= 1.5D+00
+ Vector   38  Occ=0.000000D+00  E= 2.715376D+00
+              MO Center=  4.7D-02, -4.5D-02,  4.6D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.990843  3 O  s                  8     -1.805813  2 C  s          
-    25      1.549048  3 O  py                30      0.995133  3 O  dyy        
-    15     -0.943953  2 C  dyy               10      0.882041  2 C  py         
-    32     -0.813226  3 O  dzz                6      0.692943  2 C  py         
-    27     -0.592289  3 O  dxx               17      0.554944  2 C  dzz        
+    23      1.993515  3 O  s                  8     -1.806383  2 C  s          
+    25      1.549068  3 O  py                30      0.996164  3 O  dyy        
+    15     -0.944305  2 C  dyy               10      0.882273  2 C  py         
+    32     -0.813769  3 O  dzz                6      0.694183  2 C  py         
+    27     -0.592735  3 O  dxx               17      0.554585  2 C  dzz        
 
- Vector   39  Occ=0.000000D+00  E= 3.694390D+00
-              MO Center=  5.0D-02, -6.7D-01, -1.2D-08, r^2= 1.2D+00
+ Vector   39  Occ=0.000000D+00  E= 3.694192D+00
+              MO Center=  5.1D-02, -6.7D-01, -1.5D-08, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      4.921785  3 O  s                 27     -1.786390  3 O  dxx        
-    32     -1.726652  3 O  dzz               30     -1.581786  3 O  dyy        
-     8     -0.890729  2 C  s                  4      0.691366  2 C  s          
-    18     -0.512007  3 O  s                 38     -0.500876  6 H  s          
-    40     -0.500876  7 H  s                 10      0.480113  2 C  py         
+    23      4.923916  3 O  s                 27     -1.786698  3 O  dxx        
+    32     -1.726512  3 O  dzz               30     -1.582469  3 O  dyy        
+     8     -0.893089  2 C  s                  4      0.690478  2 C  s          
+    18     -0.512100  3 O  s                 38     -0.500785  6 H  s          
+    40     -0.500785  7 H  s                 10      0.480607  2 C  py         
 
- Vector   40  Occ=0.000000D+00  E= 4.228218D+00
+ Vector   40  Occ=0.000000D+00  E= 4.227960D+00
               MO Center=  4.3D-02,  7.2D-01,  3.4D-08, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      2.863256  2 C  s                  8      2.422812  2 C  s          
-    15     -2.001225  2 C  dyy               12     -1.826189  2 C  dxx        
-    17     -1.818656  2 C  dzz               23     -1.246827  3 O  s          
-    30      0.674313  3 O  dyy               34     -0.541871  4 H  s          
-    36     -0.541871  5 H  s                  2     -0.526618  1 H  s          
+     4      2.863366  2 C  s                  8      2.423139  2 C  s          
+    15     -2.001535  2 C  dyy               12     -1.826313  2 C  dxx        
+    17     -1.818799  2 C  dzz               23     -1.245401  3 O  s          
+    30      0.674014  3 O  dyy               34     -0.541977  4 H  s          
+    36     -0.541976  5 H  s                  2     -0.526422  1 H  s          
 
 
  center of mass
  --------------
- x =   0.04902031 y =  -0.06137678 z =  -0.00000000
+ x =   0.04916938 y =  -0.06144560 z =  -0.00000000
 
  moments of inertia (a.u.)
  ------------------
-          85.129710642089          -2.406971261371          -0.000000083467
-          -2.406971261371          17.413229312304          -0.000001837113
-          -0.000000083467          -0.000001837113          81.806431221002
+          85.055381731746          -2.400155862809          -0.000000080336
+          -2.400155862809          17.428533833301          -0.000001879516
+          -0.000000080336          -0.000001879516          81.726350969678
 
      Multipole analysis of the density
      ---------------------------------
@@ -3509,23 +3536,31 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -9.000000     -9.000000     19.000000
 
-     1   1 0 0     -0.715876     -0.500880     -0.500880      0.285884
-     1   0 1 0     -0.771320     -0.354962     -0.354962     -0.061396
+     1   1 0 0     -0.714844     -0.501510     -0.501510      0.288177
+     1   0 1 0     -0.770011     -0.353829     -0.353829     -0.062354
      1   0 0 1      0.000000      0.000000      0.000000     -0.000000
 
-     2   2 0 0     -8.437262     -7.688111     -7.688111      6.938959
-     2   1 1 0      1.790234     -0.493367     -0.493367      2.776968
+     2   2 0 0     -8.434689     -7.689159     -7.689159      6.943630
+     2   1 1 0      1.788987     -0.491701     -0.491701      2.772389
      2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0     -4.647888    -26.248383    -26.248383     47.848877
+     2   0 2 0     -4.660339    -26.223661    -26.223661     47.786984
      2   0 1 1      0.000000     -0.000001     -0.000001      0.000001
-     2   0 0 2     -6.135231     -8.211492     -8.211492     10.287753
+     2   0 0 2     -6.127544     -8.212871     -8.212871     10.298199
 
 
  Parallel integral file used       9 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-4.6D-04 hess= 1.8D-04 energy=   -116.081085 mode=downhill
- new step= 1.24                   predicted energy=   -116.081095
+     step= 1.00 grad=-4.4D-04 hess= 1.7D-04 energy=   -116.080912 mode=downhill
+ new step= 1.31                   predicted energy=   -116.080928
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   2
@@ -3539,13 +3574,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 H                    1.0000    -0.98790725     1.10964186     0.00000002
-    2 C                    6.0000     0.04156199     0.76528948     0.00000002
-    3 O                    8.0000     0.05922186    -0.70776566    -0.00000002
-    4 H                    1.0000     0.57646979     1.05750898     0.89770728
-    5 H                    1.0000     0.57646984     1.05750878    -0.89770725
-    6 H                    1.0000    -0.36289015    -1.10119470    -0.79480470
-    7 H                    1.0000    -0.36289007    -1.10119475     0.79480464
+    1 H                    1.0000    -0.98791992     1.10843948     0.00000003
+    2 C                    6.0000     0.04175956     0.76397196     0.00000003
+    3 O                    8.0000     0.05985983    -0.70786674    -0.00000002
+    4 H                    1.0000     0.57641886     1.05760274     0.89748591
+    5 H                    1.0000     0.57641892     1.05760252    -0.89748588
+    6 H                    1.0000    -0.36325066    -1.09997796    -0.79541321
+    7 H                    1.0000    -0.36325059    -1.09997801     0.79541316
 
       Atomic Mass 
       ----------- 
@@ -3555,13 +3590,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      46.3280179148
+ Effective nuclear repulsion energy (a.u.)      46.3418889133
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.3068895389    -0.0909302181    -0.0000000362
+     0.3171954108    -0.1047161340    -0.0000000415
 
 
                                  NWChem DFT Module
@@ -3596,33 +3631,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -1.86687401    2.09691907    0.00000004     1.200
-     2    0.07854076    1.44618741    0.00000005     1.850
-     3    0.11191309   -1.33748315   -0.00000004     1.520
-     4    1.08936994    1.99840221    1.69642078     1.200
-     5    1.08937004    1.99840183   -1.69642073     1.200
-     6   -0.68576294   -2.08095625   -1.50196309     1.200
-     7   -0.68576280   -2.08095634    1.50196299     1.200
+     1   -1.86689795    2.09464689    0.00000005     1.200
+     2    0.07891412    1.44369767    0.00000005     1.850
+     3    0.11311868   -1.33767418   -0.00000004     1.520
+     4    1.08927371    1.99857939    1.69600245     1.200
+     5    1.08927381    1.99857898   -1.69600240     1.200
+     6   -0.68644421   -2.07865693   -1.50311302     1.200
+     7   -0.68644407   -2.07865703    1.50311291     1.200
  number of segments per atom =        128
  number of   points per atom =        128
  atom (   nspa,  nppa )
@@ -3635,13 +3655,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     6 (     71,     0 )       0
     7 (     71,     0 )       0
  number of -cosmo- surface points =      414
- molecular surface =     65.309 angstrom**2
- molecular volume  =     31.379 angstrom**3
+ molecular surface =     65.282 angstrom**2
+ molecular volume  =     31.363 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
- G(SMD-CDS) energy (kcal/mol)  =     3.240
- SMD-CDS SASA (angstrom**2)    =    89.750
+ G(SMD-CDS) energy (kcal/mol)  =     3.236
+ SMD-CDS SASA (angstrom**2)    =    89.740
 
   Caching 1-el integrals 
 
@@ -3656,7 +3691,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -3696,7 +3731,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -3712,16 +3747,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
-   Time after variat. SCF:     18.3
-   Time prior to 1st pass:     18.3
+   Time after variat. SCF:     15.9
+   Time prior to 1st pass:     15.9
 
  Integral file          = ./CH3OH2pWat_SMD_M062X_opt_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   = 143629
+ Max. records in memory =      5        Max. records in file   = 120028
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
- #quartets = 3.198D+04 #integrals = 2.896D+05 #direct =  0.0% #cached =100.0%
+ #quartets = 3.198D+04 #integrals = 2.899D+05 #direct =  0.0% #cached =100.0%
 
 
 File balance: exchanges=     0  moved=     0  time=   0.0
@@ -3729,49 +3764,49 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./CH3OH2pWat_SMD_M062X_opt_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     14        Max. recs in file   =    765967
+ Max. records in memory =     14        Max. recs in file   =    640101
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667276
+           Heap Space remaining (MW):       12.60            12601740
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.9509931286 -1.62D+02  3.57D-03  8.94D-03    18.7
- d= 0,ls=0.0,diis     2   -115.9528863950 -1.89D-03  4.88D-04  5.84D-04    18.8
- d= 0,ls=0.0,diis     3   -115.9529605587 -7.42D-05  1.66D-04  3.60D-05    19.0
- d= 0,ls=0.0,diis     4   -115.9529643399 -3.78D-06  4.44D-05  1.47D-05    19.2
- d= 0,ls=0.0,diis     5   -115.9529656223 -1.28D-06  1.22D-05  5.17D-07    19.4
- d= 0,ls=0.0,diis     6   -115.9529656806 -5.82D-08  2.09D-06  9.53D-09    19.6
+ d= 0,ls=0.0,diis     1   -115.9509948859 -1.62D+02  3.53D-03  8.75D-03    16.3
+ d= 0,ls=0.0,diis     2   -115.9528466700 -1.85D-03  4.84D-04  5.68D-04    16.6
+ d= 0,ls=0.0,diis     3   -115.9529193370 -7.27D-05  1.63D-04  3.29D-05    16.8
+ d= 0,ls=0.0,diis     4   -115.9529229881 -3.65D-06  4.22D-05  1.29D-05    17.1
+ d= 0,ls=0.0,diis     5   -115.9529241101 -1.12D-06  1.21D-05  5.48D-07    17.3
+ d= 0,ls=0.0,diis     6   -115.9529241705 -6.04D-08  2.06D-06  8.23D-09    17.6
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12666844
+           Heap Space remaining (MW):       12.60            12601308
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -116.0794673727 -1.27D-01  3.09D-03  6.64D-03    20.0
- d= 0,ls=0.0,diis     2   -116.0810308146 -1.56D-03  6.80D-04  3.58D-04    20.4
- d= 0,ls=0.0,diis     3   -116.0811023461 -7.15D-05  2.23D-04  4.14D-05    20.8
- d= 0,ls=0.0,diis     4   -116.0811023305  1.57D-08  5.07D-05  1.52D-05    21.3
- d= 0,ls=0.0,diis     5   -116.0811042030 -1.87D-06  1.39D-05  4.12D-07    21.7
- d= 0,ls=0.0,diis     6   -116.0811042757 -7.27D-08  3.13D-06  5.55D-08    22.1
+ d= 0,ls=0.0,diis     1   -116.0793276346 -1.26D-01  3.07D-03  6.55D-03    17.9
+ d= 0,ls=0.0,diis     2   -116.0808654214 -1.54D-03  6.73D-04  3.50D-04    18.3
+ d= 0,ls=0.0,diis     3   -116.0809341914 -6.88D-05  2.20D-04  3.82D-05    18.6
+ d= 0,ls=0.0,diis     4   -116.0809337439  4.47D-07  4.83D-05  1.39D-05    18.9
+ d= 0,ls=0.0,diis     5   -116.0809354267 -1.68D-06  1.36D-05  4.12D-07    19.3
+ d= 0,ls=0.0,diis     6   -116.0809354496 -2.29D-08  2.96D-06  4.98D-08    19.6
 
 
-         Total DFT energy =     -116.081104275705
-      One electron energy =     -238.822897285489
-           Coulomb energy =       96.405261891312
-    Exchange-Corr. energy =      -15.505919359500
- Nuclear repulsion energy =       46.328017914760
+         Total DFT energy =     -116.080935449601
+      One electron energy =     -238.857332605269
+           Coulomb energy =       96.419497713745
+    Exchange-Corr. energy =      -15.506049558458
+ Nuclear repulsion energy =       46.341888913259
 
-             COSMO energy =       -4.485567436788
+             COSMO energy =       -4.478939912879
 
- Numeric. integr. density =       18.000000599143
+ Numeric. integr. density =       18.000000634884
 
-     Total iterative time =      3.8s
+     Total iterative time =      3.7s
 
 
                                 COSMO-SMD solvation results
@@ -3779,420 +3814,420 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952965680555
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950956543249
-                               delta internal energy  =         0.002009137306 (    1.26 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086267341422
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135310798173 (  -84.91 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -116.081104275705
-                       G(SMD-CDS) energy contribution =         0.005163065717 (    3.24 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.128138595150 (  -80.41 kcal/mol)
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952924170499
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950944131869
+                               delta internal energy  =         0.001980038630 (    1.24 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086093112598
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135148980730 (  -84.81 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -116.080935449601
+                       G(SMD-CDS) energy contribution =         0.005157662997 (    3.24 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.128011279103 (  -80.33 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.978411D+01
-              MO Center=  5.9D-02, -7.1D-01, -2.0D-08, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.978467D+01
+              MO Center=  6.0D-02, -7.1D-01, -2.2D-08, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.993934  3 O  s          
+    18      0.993935  3 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.062622D+01
-              MO Center=  4.2D-02,  7.7D-01,  2.4D-08, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.062625D+01
+              MO Center=  4.2D-02,  7.6D-01,  2.7D-08, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.993987  2 C  s                  4      0.041114  2 C  s          
+     3      0.993986  2 C  s                  4      0.041113  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.279713D+00
-              MO Center= -4.1D-02, -6.6D-01, -4.8D-09, r^2= 5.6D-01
+ Vector    3  Occ=2.000000D+00  E=-1.280391D+00
+              MO Center= -4.1D-02, -6.5D-01, -3.9D-09, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.482173  3 O  s                 23      0.437434  3 O  s          
-    18     -0.209402  3 O  s                 37      0.105076  6 H  s          
-    39      0.105076  7 H  s                  4      0.088713  2 C  s          
-     6     -0.075551  2 C  py                20     -0.068551  3 O  px         
-     3     -0.048846  2 C  s                 24     -0.034215  3 O  px         
+    19      0.482066  3 O  s                 23      0.437505  3 O  s          
+    18     -0.209379  3 O  s                 37      0.104911  6 H  s          
+    39      0.104911  7 H  s                  4      0.088934  2 C  s          
+     6     -0.075808  2 C  py                20     -0.068670  3 O  px         
+     3     -0.048986  2 C  s                 24     -0.034426  3 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-8.455533D-01
-              MO Center=  3.9D-02,  3.1D-01, -2.8D-08, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.457389D-01
+              MO Center=  4.0D-02,  3.1D-01, -3.1D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.353795  2 C  s                  8      0.306040  2 C  s          
-    21      0.293507  3 O  py                 3     -0.177764  2 C  s          
-    25      0.161012  3 O  py                33      0.118906  4 H  s          
-    35      0.118906  5 H  s                  1      0.111476  1 H  s          
-    23     -0.105591  3 O  s                 19     -0.087667  3 O  s          
+     4      0.353586  2 C  s                  8      0.305997  2 C  s          
+    21      0.293961  3 O  py                 3     -0.177701  2 C  s          
+    25      0.161263  3 O  py                33      0.118800  4 H  s          
+    35      0.118800  5 H  s                  1      0.111323  1 H  s          
+    23     -0.106127  3 O  s                 19     -0.087981  3 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-7.282778D-01
-              MO Center= -5.1D-02, -7.2D-01, -4.2D-08, r^2= 8.5D-01
+ Vector    5  Occ=2.000000D+00  E=-7.288713D-01
+              MO Center= -5.1D-02, -7.1D-01, -4.8D-08, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.538354  3 O  pz                26      0.317255  3 O  pz         
-    37     -0.202319  6 H  s                 39      0.202319  7 H  s          
-     7      0.114159  2 C  pz                29     -0.055565  3 O  dxz        
-    11      0.048369  2 C  pz                33      0.040942  4 H  s          
-    35     -0.040942  5 H  s                 38     -0.039884  6 H  s          
+    22      0.538270  3 O  pz                26      0.317365  3 O  pz         
+    37     -0.202244  6 H  s                 39      0.202244  7 H  s          
+     7      0.114267  2 C  pz                29     -0.055748  3 O  dxz        
+    11      0.048507  2 C  pz                33      0.040907  4 H  s          
+    35     -0.040907  5 H  s                 38     -0.039775  6 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-6.312885D-01
-              MO Center= -9.2D-02,  9.6D-02,  4.8D-08, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-6.317012D-01
+              MO Center= -9.2D-02,  9.6D-02,  4.3D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.337974  3 O  py                20      0.312440  3 O  px         
-     6     -0.264883  2 C  py                25      0.211484  3 O  py         
-     8     -0.204571  2 C  s                 24      0.199803  3 O  px         
-     1     -0.158988  1 H  s                 23      0.156852  3 O  s          
-     4     -0.128244  2 C  s                  5      0.128441  2 C  px         
+    21      0.337261  3 O  py                20      0.313133  3 O  px         
+     6     -0.264828  2 C  py                25      0.211009  3 O  py         
+     8     -0.204819  2 C  s                 24      0.200313  3 O  px         
+     1     -0.158932  1 H  s                 23      0.156547  3 O  s          
+     4     -0.128150  2 C  s                  5      0.128606  2 C  px         
 
- Vector    7  Occ=2.000000D+00  E=-5.771231D-01
-              MO Center=  1.6D-01, -3.4D-02,  4.2D-08, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-5.776590D-01
+              MO Center=  1.6D-01, -3.6D-02,  3.7D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.373542  3 O  px                21     -0.315871  3 O  py         
-     5      0.266494  2 C  px                24      0.254352  3 O  px         
-    25     -0.211528  3 O  py                 6      0.186617  2 C  py         
-     9      0.126818  2 C  px                33      0.120417  4 H  s          
-    35      0.120417  5 H  s                  8      0.093495  2 C  s          
+    20      0.373789  3 O  px                21     -0.316407  3 O  py         
+     5      0.265574  2 C  px                24      0.254486  3 O  px         
+    25     -0.211808  3 O  py                 6      0.187278  2 C  py         
+     9      0.126414  2 C  px                33      0.120318  4 H  s          
+    35      0.120318  5 H  s                  8      0.094011  2 C  s          
 
- Vector    8  Occ=2.000000D+00  E=-4.974047D-01
-              MO Center=  2.6D-01,  7.9D-01, -1.0D-08, r^2= 1.3D+00
+ Vector    8  Occ=2.000000D+00  E=-4.973960D-01
+              MO Center=  2.6D-01,  7.9D-01, -3.4D-09, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.468874  2 C  pz                33      0.236224  4 H  s          
-    35     -0.236224  5 H  s                 11      0.232893  2 C  pz         
-    34      0.152111  4 H  s                 36     -0.152110  5 H  s          
-    22     -0.151276  3 O  pz                26     -0.097509  3 O  pz         
-    37      0.076057  6 H  s                 39     -0.076057  7 H  s          
+     7      0.468840  2 C  pz                33      0.236179  4 H  s          
+    35     -0.236179  5 H  s                 11      0.233368  2 C  pz         
+    22     -0.151413  3 O  pz                34      0.151881  4 H  s          
+    36     -0.151880  5 H  s                 26     -0.097698  3 O  pz         
+    37      0.076138  6 H  s                 39     -0.076138  7 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.617321D-01
-              MO Center= -1.0D-01,  3.3D-01, -6.9D-09, r^2= 1.7D+00
+ Vector    9  Occ=2.000000D+00  E=-4.618111D-01
+              MO Center= -1.0D-01,  3.3D-01,  8.9D-09, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20     -0.404351  3 O  px                 5      0.380426  2 C  px         
-    24     -0.305546  3 O  px                 1     -0.245399  1 H  s          
-     9      0.185198  2 C  px                 2     -0.175130  1 H  s          
-    23     -0.120999  3 O  s                 33      0.114364  4 H  s          
-    35      0.114364  5 H  s                 21      0.098423  3 O  py         
+    20     -0.403379  3 O  px                 5      0.380994  2 C  px         
+    24     -0.304877  3 O  px                 1     -0.245701  1 H  s          
+     9      0.185747  2 C  px                 2     -0.175243  1 H  s          
+    23     -0.120749  3 O  s                 33      0.114519  4 H  s          
+    35      0.114519  5 H  s                 21      0.098248  3 O  py         
 
- Vector   10  Occ=0.000000D+00  E= 6.824544D-02
-              MO Center= -3.2D-01, -6.1D-01, -2.9D-10, r^2= 3.0D+00
+ Vector   10  Occ=0.000000D+00  E= 6.797856D-02
+              MO Center= -3.3D-01, -6.1D-01,  1.3D-07, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.323127  3 O  s                 38     -0.714419  6 H  s          
-    40     -0.714419  7 H  s                 10      0.556230  2 C  py         
-     6      0.265201  2 C  py                24     -0.248650  3 O  px         
-     2     -0.205530  1 H  s                 34     -0.191692  4 H  s          
-    36     -0.191691  5 H  s                 19      0.188891  3 O  s          
+    23      1.322209  3 O  s                 38     -0.716109  6 H  s          
+    40     -0.716109  7 H  s                 10      0.553851  2 C  py         
+     6      0.263198  2 C  py                24     -0.249525  3 O  px         
+     2     -0.206363  1 H  s                 34     -0.192052  4 H  s          
+    36     -0.192052  5 H  s                 19      0.188910  3 O  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.608048D-01
-              MO Center= -3.4D-01, -1.0D+00, -3.2D-06, r^2= 2.9D+00
+ Vector   11  Occ=0.000000D+00  E= 1.603706D-01
+              MO Center= -3.5D-01, -1.0D+00, -3.3D-06, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.158479  6 H  s                 40     -1.158477  7 H  s          
-    26      0.672427  3 O  pz                34     -0.372117  4 H  s          
-    36      0.372124  5 H  s                 22      0.364533  3 O  pz         
-    11      0.270892  2 C  pz                37      0.156051  6 H  s          
-    39     -0.156050  7 H  s                  7      0.127949  2 C  pz         
+    38      1.158088  6 H  s                 40     -1.158086  7 H  s          
+    26      0.672697  3 O  pz                34     -0.368647  4 H  s          
+    36      0.368653  5 H  s                 22      0.364975  3 O  pz         
+    11      0.267739  2 C  pz                37      0.156351  6 H  s          
+    39     -0.156351  7 H  s                  7      0.127368  2 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 1.656167D-01
-              MO Center= -5.4D-02,  8.6D-01,  2.7D-06, r^2= 3.1D+00
+ Vector   12  Occ=0.000000D+00  E= 1.657729D-01
+              MO Center= -5.3D-02,  8.6D-01,  2.0D-06, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.277366  2 C  s                  2     -0.919398  1 H  s          
-    34     -0.809460  4 H  s                 36     -0.809460  5 H  s          
-    25     -0.636888  3 O  py                23     -0.485573  3 O  s          
-    10     -0.477071  2 C  py                21     -0.299510  3 O  py         
-    38     -0.258779  6 H  s                 40     -0.258790  7 H  s          
+     8      2.280676  2 C  s                  2     -0.921349  1 H  s          
+    34     -0.810118  4 H  s                 36     -0.810120  5 H  s          
+    25     -0.636335  3 O  py                23     -0.492116  3 O  s          
+    10     -0.476939  2 C  py                21     -0.298842  3 O  py         
+    38     -0.255032  6 H  s                 40     -0.255044  7 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.905134D-01
-              MO Center=  5.6D-02,  2.7D-01, -1.9D-07, r^2= 3.7D+00
+ Vector   13  Occ=0.000000D+00  E= 1.905940D-01
+              MO Center=  5.8D-02,  2.8D-01, -1.1D-07, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.009334  2 C  s                 10      0.983066  2 C  py         
-    34     -0.901866  4 H  s                 36     -0.901865  5 H  s          
-    38      0.623150  6 H  s                 40      0.623149  7 H  s          
-    25      0.521431  3 O  py                 2     -0.500741  1 H  s          
-     6      0.334568  2 C  py                21      0.292321  3 O  py         
+     8      1.001892  2 C  s                 10      0.988258  2 C  py         
+    34     -0.901693  4 H  s                 36     -0.901693  5 H  s          
+    38      0.621926  6 H  s                 40      0.621926  7 H  s          
+    25      0.523280  3 O  py                 2     -0.496856  1 H  s          
+     6      0.335623  2 C  py                21      0.292988  3 O  py         
 
- Vector   14  Occ=0.000000D+00  E= 2.122470D-01
-              MO Center=  4.6D-01,  9.2D-01, -2.7D-05, r^2= 3.2D+00
+ Vector   14  Occ=0.000000D+00  E= 2.122363D-01
+              MO Center=  4.6D-01,  9.2D-01, -2.6D-05, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.541917  4 H  s                 36      1.541972  5 H  s          
-    11      1.405660  2 C  pz                 7      0.359246  2 C  pz         
-    26     -0.333698  3 O  pz                38     -0.306928  6 H  s          
-    40      0.306935  7 H  s                 22     -0.130789  3 O  pz         
-    33     -0.106127  4 H  s                 35      0.106130  5 H  s          
+    34     -1.542059  4 H  s                 36      1.542113  5 H  s          
+    11      1.405602  2 C  pz                 7      0.359623  2 C  pz         
+    26     -0.332422  3 O  pz                38     -0.303637  6 H  s          
+    40      0.303644  7 H  s                 22     -0.130259  3 O  pz         
+    33     -0.106439  4 H  s                 35      0.106442  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 2.151158D-01
+ Vector   15  Occ=0.000000D+00  E= 2.150475D-01
               MO Center= -5.2D-01,  1.1D+00,  2.7D-05, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.898800  1 H  s                  9      1.410646  2 C  px         
-    34     -0.838076  4 H  s                 36     -0.837974  5 H  s          
-     5      0.390196  2 C  px                10     -0.243233  2 C  py         
-    24     -0.212005  3 O  px                25     -0.136831  3 O  py         
-     1      0.119586  1 H  s                 38     -0.104346  6 H  s          
+     2      1.897548  1 H  s                  9      1.409785  2 C  px         
+    34     -0.837289  4 H  s                 36     -0.837188  5 H  s          
+     5      0.390339  2 C  px                10     -0.243898  2 C  py         
+    24     -0.212789  3 O  px                25     -0.138004  3 O  py         
+     1      0.119817  1 H  s                 38     -0.105141  6 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 5.449684D-01
-              MO Center=  8.4D-02,  9.1D-01, -1.2D-07, r^2= 1.9D+00
+ Vector   16  Occ=0.000000D+00  E= 5.449055D-01
+              MO Center=  8.4D-02,  9.0D-01, -1.0D-07, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.518431  2 C  py                 6     -0.934997  2 C  py         
-    23      0.831269  3 O  s                  8     -0.641021  2 C  s          
-     4      0.321522  2 C  s                 25      0.304132  3 O  py         
-     9     -0.207151  2 C  px                 1     -0.188075  1 H  s          
-    21     -0.183823  3 O  py                19     -0.177736  3 O  s          
+    10      1.518352  2 C  py                 6     -0.935058  2 C  py         
+    23      0.831296  3 O  s                  8     -0.642204  2 C  s          
+     4      0.322911  2 C  s                 25      0.302331  3 O  py         
+     9     -0.205359  2 C  px                 1     -0.187431  1 H  s          
+    21     -0.183917  3 O  py                38      0.179535  6 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 5.797778D-01
-              MO Center= -1.6D-01,  5.7D-01, -6.8D-08, r^2= 2.2D+00
+ Vector   17  Occ=0.000000D+00  E= 5.797383D-01
+              MO Center= -1.6D-01,  5.7D-01,  1.3D-07, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.485965  2 C  pz                 7     -0.703867  2 C  pz         
-    33     -0.407795  4 H  s                 35      0.407795  5 H  s          
-    37      0.246516  6 H  s                 39     -0.246515  7 H  s          
-    34     -0.225741  4 H  s                 36      0.225741  5 H  s          
-    14     -0.172227  2 C  dxz               31      0.094589  3 O  dyz        
+    11      1.485774  2 C  pz                 7     -0.703869  2 C  pz         
+    33     -0.408003  4 H  s                 35      0.408004  5 H  s          
+    37      0.246636  6 H  s                 39     -0.246636  7 H  s          
+    34     -0.225206  4 H  s                 36      0.225206  5 H  s          
+    14     -0.172098  2 C  dxz               31      0.094555  3 O  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 5.903177D-01
-              MO Center=  2.4D-01,  6.6D-01,  1.8D-07, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 5.902711D-01
+              MO Center=  2.4D-01,  6.6D-01,  5.4D-09, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.670674  2 C  px                 5     -0.733321  2 C  px         
-     1      0.430052  1 H  s                  2      0.404194  1 H  s          
-    33     -0.251740  4 H  s                 35     -0.251740  5 H  s          
-    34     -0.222536  4 H  s                 36     -0.222536  5 H  s          
-    23      0.195461  3 O  s                 10      0.188080  2 C  py         
+     9      1.670848  2 C  px                 5     -0.733431  2 C  px         
+     1      0.430229  1 H  s                  2      0.403884  1 H  s          
+    33     -0.251684  4 H  s                 35     -0.251683  5 H  s          
+    34     -0.222726  4 H  s                 36     -0.222726  5 H  s          
+    23      0.195415  3 O  s                 10      0.188512  2 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 8.013332D-01
-              MO Center= -5.5D-02, -3.1D-01,  5.9D-07, r^2= 2.8D+00
+ Vector   19  Occ=0.000000D+00  E= 8.009433D-01
+              MO Center= -5.6D-02, -3.1D-01, -1.5D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.499353  2 C  pz                34     -0.894608  4 H  s          
-    36      0.894609  5 H  s                 38      0.704873  6 H  s          
-    40     -0.704875  7 H  s                 37     -0.667361  6 H  s          
-    39      0.667363  7 H  s                  7     -0.600538  2 C  pz         
-    26     -0.443992  3 O  pz                31     -0.271478  3 O  dyz        
+    11      1.500295  2 C  pz                34     -0.895152  4 H  s          
+    36      0.895153  5 H  s                 38      0.706629  6 H  s          
+    40     -0.706630  7 H  s                 37     -0.667397  6 H  s          
+    39      0.667398  7 H  s                  7     -0.600455  2 C  pz         
+    26     -0.442734  3 O  pz                31     -0.270816  3 O  dyz        
 
- Vector   20  Occ=0.000000D+00  E= 8.230539D-01
-              MO Center= -2.3D-01, -9.5D-01, -1.2D-06, r^2= 1.8D+00
+ Vector   20  Occ=0.000000D+00  E= 8.219783D-01
+              MO Center= -2.3D-01, -9.5D-01, -5.2D-07, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.743383  6 H  s                 39      0.743382  7 H  s          
-    23      0.578741  3 O  s                 38     -0.538608  6 H  s          
-    40     -0.538606  7 H  s                  2     -0.475209  1 H  s          
-    25      0.445968  3 O  py                 9     -0.433570  2 C  px         
-    20      0.402396  3 O  px                19     -0.312136  3 O  s          
+    37      0.743523  6 H  s                 39      0.743522  7 H  s          
+    23      0.583169  3 O  s                 38     -0.539733  6 H  s          
+    40     -0.539732  7 H  s                  2     -0.475186  1 H  s          
+    25      0.447615  3 O  py                 9     -0.433755  2 C  px         
+    20      0.400972  3 O  px                19     -0.313913  3 O  s          
 
- Vector   21  Occ=0.000000D+00  E= 8.921544D-01
-              MO Center= -5.1D-03,  2.2D-01, -7.4D-08, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 8.918639D-01
+              MO Center= -5.9D-03,  2.2D-01,  2.1D-08, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.489264  2 C  px                 2      1.371563  1 H  s          
-    24     -0.875941  3 O  px                 5     -0.701333  2 C  px         
-    34     -0.678483  4 H  s                 36     -0.678482  5 H  s          
-    20      0.632669  3 O  px                 1     -0.423214  1 H  s          
-    33      0.321930  4 H  s                 35      0.321930  5 H  s          
+     9      1.489735  2 C  px                 2      1.372994  1 H  s          
+    24     -0.876508  3 O  px                 5     -0.701114  2 C  px         
+    34     -0.677467  4 H  s                 36     -0.677466  5 H  s          
+    20      0.632923  3 O  px                 1     -0.423816  1 H  s          
+    33      0.321295  4 H  s                 35      0.321295  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 9.322577D-01
-              MO Center= -1.1D-01,  5.5D-01,  3.8D-07, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 9.321281D-01
+              MO Center= -1.1D-01,  5.5D-01,  1.1D-06, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.804626  1 H  s                 23     -0.751272  3 O  s          
-     2     -0.569877  1 H  s                 33      0.536910  4 H  s          
-    35      0.536909  5 H  s                 25     -0.466983  3 O  py         
-    19      0.447023  3 O  s                 21      0.399984  3 O  py         
-     6     -0.326427  2 C  py                 8     -0.307745  2 C  s          
+     1      0.806254  1 H  s                 23     -0.751433  3 O  s          
+     2     -0.570415  1 H  s                 33      0.535383  4 H  s          
+    35      0.535381  5 H  s                 25     -0.468382  3 O  py         
+    19      0.446528  3 O  s                 21      0.400087  3 O  py         
+     6     -0.324846  2 C  py                 8     -0.312335  2 C  s          
 
- Vector   23  Occ=0.000000D+00  E= 9.410567D-01
-              MO Center=  1.9D-01,  2.8D-01,  3.0D-07, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 9.407169D-01
+              MO Center=  1.9D-01,  2.8D-01, -7.7D-07, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.083243  4 H  s                 36     -1.083240  5 H  s          
-    11     -0.805236  2 C  pz                38      0.651937  6 H  s          
-    40     -0.651935  7 H  s                 33     -0.607449  4 H  s          
-    35      0.607448  5 H  s                  7      0.575365  2 C  pz         
-    26      0.503126  3 O  pz                22     -0.486721  3 O  pz         
+    34      1.083244  4 H  s                 36     -1.083243  5 H  s          
+    11     -0.805869  2 C  pz                38      0.652590  6 H  s          
+    40     -0.652589  7 H  s                 33     -0.606855  4 H  s          
+    35      0.606857  5 H  s                  7      0.574699  2 C  pz         
+    26      0.505984  3 O  pz                22     -0.488072  3 O  pz         
 
- Vector   24  Occ=0.000000D+00  E= 9.641047D-01
-              MO Center=  2.0D-01, -1.5D-01, -3.8D-07, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 9.637664D-01
+              MO Center=  2.0D-01, -1.5D-01, -1.2D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.192448  2 C  s                 23      1.055888  3 O  s          
-    34     -0.705631  4 H  s                 36     -0.705634  5 H  s          
-    19     -0.575229  3 O  s                 25     -0.541277  3 O  py         
-    24      0.533260  3 O  px                 4     -0.484438  2 C  s          
-    38     -0.440948  6 H  s                 40     -0.440949  7 H  s          
+     8      1.190534  2 C  s                 23      1.053414  3 O  s          
+    34     -0.704874  4 H  s                 36     -0.704874  5 H  s          
+    19     -0.574088  3 O  s                 25     -0.545428  3 O  py         
+    24      0.532031  3 O  px                 4     -0.483192  2 C  s          
+    38     -0.441026  6 H  s                 40     -0.441026  7 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.033421D+00
-              MO Center= -2.1D-02,  6.4D-01, -1.4D-06, r^2= 2.8D+00
+ Vector   25  Occ=0.000000D+00  E= 1.033225D+00
+              MO Center= -1.9D-02,  6.4D-01, -1.3D-06, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.895906  2 C  s                  4     -1.714456  2 C  s          
-     2     -1.247153  1 H  s                 34     -1.157090  4 H  s          
-    36     -1.157093  5 H  s                 10      0.680900  2 C  py         
-    25      0.500543  3 O  py                21     -0.417150  3 O  py         
-    23     -0.320556  3 O  s                 38      0.260185  6 H  s          
+     8      3.887426  2 C  s                  4     -1.711929  2 C  s          
+     2     -1.243765  1 H  s                 34     -1.158619  4 H  s          
+    36     -1.158622  5 H  s                 10      0.685568  2 C  py         
+    25      0.505188  3 O  py                21     -0.417814  3 O  py         
+    23     -0.327506  3 O  s                 38      0.264025  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.078638D+00
-              MO Center=  1.6D-01, -3.0D-01,  6.8D-07, r^2= 2.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.078330D+00
+              MO Center=  1.6D-01, -3.0D-01,  5.7D-07, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.563899  3 O  pz                22     -0.851976  3 O  pz         
-    38      0.689926  6 H  s                 40     -0.689919  7 H  s          
-    34     -0.451443  4 H  s                 36      0.451439  5 H  s          
-     7     -0.361982  2 C  pz                14      0.320042  2 C  dxz        
-    33      0.299810  4 H  s                 35     -0.299807  5 H  s          
+    26      1.563666  3 O  pz                22     -0.851112  3 O  pz         
+    38      0.688049  6 H  s                 40     -0.688043  7 H  s          
+    34     -0.452776  4 H  s                 36      0.452772  5 H  s          
+     7     -0.362889  2 C  pz                14      0.320739  2 C  dxz        
+    33      0.300368  4 H  s                 35     -0.300365  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.103066D+00
-              MO Center= -2.4D-01, -6.2D-01,  1.1D-06, r^2= 2.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.102645D+00
+              MO Center= -2.4D-01, -6.1D-01,  1.2D-06, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.449135  2 C  s                 25     -1.433414  3 O  py         
-    23      1.309045  3 O  s                 24     -0.839978  3 O  px         
-     4     -0.801896  2 C  s                 38     -0.746874  6 H  s          
-    40     -0.746879  7 H  s                 19     -0.697106  3 O  s          
-     2     -0.653224  1 H  s                 21      0.506600  3 O  py         
+     8      2.464049  2 C  s                 25     -1.427620  3 O  py         
+    23      1.308333  3 O  s                 24     -0.841195  3 O  px         
+     4     -0.808437  2 C  s                 38     -0.746013  6 H  s          
+    40     -0.746018  7 H  s                 19     -0.697728  3 O  s          
+     2     -0.657285  1 H  s                 21      0.503399  3 O  py         
 
- Vector   28  Occ=0.000000D+00  E= 1.440082D+00
-              MO Center=  7.7D-03,  7.0D-02,  7.2D-08, r^2= 1.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.439813D+00
+              MO Center=  8.4D-03,  7.0D-02,  2.3D-08, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.215770  2 C  s                 23     -2.869992  3 O  s          
-    25     -1.025643  3 O  py                19      0.954173  3 O  s          
-     4     -0.895113  2 C  s                 10     -0.773861  2 C  py         
-    28      0.763019  3 O  dxy               13     -0.686532  2 C  dxy        
-    34     -0.466902  4 H  s                 36     -0.466900  5 H  s          
+     8      3.212531  2 C  s                 23     -2.865769  3 O  s          
+    25     -1.025935  3 O  py                19      0.952267  3 O  s          
+     4     -0.892636  2 C  s                 10     -0.772565  2 C  py         
+    28      0.763913  3 O  dxy               13     -0.687817  2 C  dxy        
+    34     -0.466572  4 H  s                 36     -0.466571  5 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.529894D+00
-              MO Center=  1.1D-01, -2.2D-01, -2.0D-06, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 1.529068D+00
+              MO Center=  1.1D-01, -2.2D-01, -1.6D-06, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.980319  3 O  dyz               16      0.934355  2 C  dyz        
-    29      0.828149  3 O  dxz               26      0.441879  3 O  pz         
-    14     -0.312321  2 C  dxz               37      0.171955  6 H  s          
-    39     -0.171977  7 H  s                 33     -0.117372  4 H  s          
-    35      0.117397  5 H  s                 38      0.112448  6 H  s          
+    31     -0.981851  3 O  dyz               16      0.934029  2 C  dyz        
+    29      0.824904  3 O  dxz               26      0.440835  3 O  pz         
+    14     -0.314478  2 C  dxz               37      0.171540  6 H  s          
+    39     -0.171559  7 H  s                 33     -0.118202  4 H  s          
+    35      0.118222  5 H  s                 38      0.112306  6 H  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.533676D+00
-              MO Center=  5.5D-02, -1.9D-01,  2.0D-06, r^2= 1.5D+00
+ Vector   30  Occ=0.000000D+00  E= 1.533628D+00
+              MO Center=  5.7D-02, -1.9D-01,  1.7D-06, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.695962  3 O  s                  8     -2.256844  2 C  s          
-    19     -0.928910  3 O  s                 13     -0.716734  2 C  dxy        
-    25      0.704595  3 O  py                28      0.692754  3 O  dxy        
-    32     -0.624757  3 O  dzz               10      0.600909  2 C  py         
-     4      0.563261  2 C  s                 30     -0.367024  3 O  dyy        
+    23      2.699673  3 O  s                  8     -2.263522  2 C  s          
+    19     -0.929635  3 O  s                 13     -0.715059  2 C  dxy        
+    25      0.708774  3 O  py                28      0.691935  3 O  dxy        
+    32     -0.625356  3 O  dzz               10      0.602333  2 C  py         
+     4      0.563592  2 C  s                 30     -0.367439  3 O  dyy        
 
- Vector   31  Occ=0.000000D+00  E= 1.951215D+00
-              MO Center= -4.6D-02,  1.8D-02, -5.7D-08, r^2= 1.3D+00
+ Vector   31  Occ=0.000000D+00  E= 1.951541D+00
+              MO Center= -4.7D-02,  1.4D-02, -7.7D-08, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.987371  3 O  s                  8     -1.132244  2 C  s          
-    19     -0.866664  3 O  s                 27     -0.766562  3 O  dxx        
-    24     -0.531595  3 O  px                12     -0.527841  2 C  dxx        
-     1      0.479106  1 H  s                  9      0.454384  2 C  px         
-    25      0.444740  3 O  py                15      0.420577  2 C  dyy        
+    23      2.005110  3 O  s                  8     -1.141234  2 C  s          
+    19     -0.870948  3 O  s                 27     -0.769103  3 O  dxx        
+    24     -0.537761  3 O  px                12     -0.528526  2 C  dxx        
+     1      0.480603  1 H  s                  9      0.458591  2 C  px         
+    25      0.445855  3 O  py                15      0.414824  2 C  dyy        
 
- Vector   32  Occ=0.000000D+00  E= 2.048049D+00
-              MO Center=  7.2D-02,  2.0D-01, -7.9D-09, r^2= 1.4D+00
+ Vector   32  Occ=0.000000D+00  E= 2.048467D+00
+              MO Center=  7.2D-02,  2.0D-01, -3.8D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.953541  3 O  s                 17      0.690069  2 C  dzz        
-    15     -0.602291  2 C  dyy               24     -0.572533  3 O  px         
-     9      0.538255  2 C  px                13     -0.499575  2 C  dxy        
-    30     -0.461423  3 O  dyy               32      0.453785  3 O  dzz        
-    37     -0.425784  6 H  s                 39     -0.425784  7 H  s          
+    23      0.942599  3 O  s                 17      0.691399  2 C  dzz        
+    15     -0.607278  2 C  dyy               24     -0.568228  3 O  px         
+     9      0.534325  2 C  px                13     -0.491950  2 C  dxy        
+    30     -0.462638  3 O  dyy               32      0.451605  3 O  dzz        
+    37     -0.422863  6 H  s                 39     -0.422862  7 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.079787D+00
-              MO Center=  1.5D-02,  2.2D-01,  1.5D-07, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.080348D+00
+              MO Center=  1.6D-02,  2.2D-01,  1.9D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.063527  2 C  dxz               16     -1.065855  2 C  dyz        
-    26     -0.903786  3 O  pz                29      0.830946  3 O  dxz        
-    11      0.794784  2 C  pz                31     -0.764433  3 O  dyz        
-    37     -0.342518  6 H  s                 39      0.342519  7 H  s          
-    33     -0.315525  4 H  s                 35      0.315526  5 H  s          
+    14      1.073636  2 C  dxz               16     -1.058045  2 C  dyz        
+    26     -0.903143  3 O  pz                29      0.827252  3 O  dxz        
+    11      0.797103  2 C  pz                31     -0.765723  3 O  dyz        
+    37     -0.342262  6 H  s                 39      0.342264  7 H  s          
+    33     -0.319284  4 H  s                 35      0.319285  5 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.257109D+00
-              MO Center=  1.4D-02, -9.6D-02, -1.6D-07, r^2= 1.5D+00
+ Vector   34  Occ=0.000000D+00  E= 2.256110D+00
+              MO Center=  1.5D-02, -9.9D-02, -8.4D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.777349  3 O  s                 28      1.015598  3 O  dxy        
-     8     -0.960544  2 C  s                 12      0.711711  2 C  dxx        
-    27     -0.612436  3 O  dxx               19     -0.553912  3 O  s          
-    37     -0.549770  6 H  s                 39     -0.549770  7 H  s          
-    17     -0.467735  2 C  dzz                1     -0.464174  1 H  s          
+    23      1.777810  3 O  s                 28      1.019798  3 O  dxy        
+     8     -0.963281  2 C  s                 12      0.710818  2 C  dxx        
+    27     -0.611544  3 O  dxx               19     -0.553962  3 O  s          
+    37     -0.548957  6 H  s                 39     -0.548957  7 H  s          
+    17     -0.465340  2 C  dzz                1     -0.461775  1 H  s          
 
- Vector   35  Occ=0.000000D+00  E= 2.284709D+00
-              MO Center=  1.1D-01,  7.0D-01, -1.6D-07, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 2.285196D+00
+              MO Center=  1.1D-01,  7.0D-01, -2.8D-07, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.513274  2 C  dxz               16      1.179243  2 C  dyz        
-    33     -0.647299  4 H  s                 35      0.647300  5 H  s          
-    31      0.525233  3 O  dyz               11      0.346379  2 C  pz         
-    29     -0.231445  3 O  dxz                7      0.141719  2 C  pz         
-    34      0.108924  4 H  s                 36     -0.108925  5 H  s          
+    14      1.504407  2 C  dxz               16      1.188881  2 C  dyz        
+    33     -0.645192  4 H  s                 35      0.645194  5 H  s          
+    31      0.534980  3 O  dyz               11      0.341268  2 C  pz         
+    29     -0.231390  3 O  dxz                7      0.140962  2 C  pz         
+    34      0.110414  4 H  s                 36     -0.110415  5 H  s          
 
- Vector   36  Occ=0.000000D+00  E= 2.306349D+00
-              MO Center=  1.8D-02,  4.1D-01,  2.8D-07, r^2= 1.3D+00
+ Vector   36  Occ=0.000000D+00  E= 2.306821D+00
+              MO Center=  1.8D-02,  4.1D-01,  3.5D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.438758  2 C  dxy               28      1.062445  3 O  dxy        
-     1      0.598922  1 H  s                 17      0.542297  2 C  dzz        
-    23      0.506168  3 O  s                 12     -0.461204  2 C  dxx        
-     8     -0.354828  2 C  s                 33     -0.259338  4 H  s          
-    35     -0.259334  5 H  s                 37     -0.181847  6 H  s          
+    13      1.441564  2 C  dxy               28      1.059851  3 O  dxy        
+     1      0.599474  1 H  s                 17      0.542188  2 C  dzz        
+    23      0.491543  3 O  s                 12     -0.463328  2 C  dxx        
+     8     -0.347773  2 C  s                 33     -0.260184  4 H  s          
+    35     -0.260180  5 H  s                 37     -0.176916  6 H  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.520449D+00
-              MO Center=  1.1D-02, -7.2D-01, -1.2D-07, r^2= 9.6D-01
+ Vector   37  Occ=0.000000D+00  E= 2.519344D+00
+              MO Center=  1.2D-02, -7.2D-01, -1.4D-07, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.587685  3 O  dxz               31      1.455037  3 O  dyz        
-    37     -0.928751  6 H  s                 39      0.928750  7 H  s          
-    26     -0.896506  3 O  pz                14     -0.298228  2 C  dxz        
-    16      0.163526  2 C  dyz               11      0.153035  2 C  pz         
-     7     -0.068391  2 C  pz                38      0.068468  6 H  s          
+    29      1.592123  3 O  dxz               31      1.448125  3 O  dyz        
+    37     -0.928391  6 H  s                 39      0.928391  7 H  s          
+    26     -0.897497  3 O  pz                14     -0.302096  2 C  dxz        
+    16      0.158902  2 C  dyz               11      0.152940  2 C  pz         
+     7     -0.068418  2 C  pz                38      0.068338  6 H  s          
 
- Vector   38  Occ=0.000000D+00  E= 2.715275D+00
-              MO Center=  4.8D-02, -4.7D-02,  4.3D-08, r^2= 1.5D+00
+ Vector   38  Occ=0.000000D+00  E= 2.715413D+00
+              MO Center=  4.9D-02, -4.9D-02,  4.8D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.992135  3 O  s                  8     -1.802608  2 C  s          
-    25      1.551135  3 O  py                30      0.996380  3 O  dyy        
-    15     -0.943191  2 C  dyy               10      0.881681  2 C  py         
-    32     -0.812915  3 O  dzz                6      0.695118  2 C  py         
-    27     -0.593500  3 O  dxx               17      0.554377  2 C  dzz        
+    23      1.995247  3 O  s                  8     -1.801769  2 C  s          
+    25      1.552015  3 O  py                30      0.998420  3 O  dyy        
+    15     -0.943282  2 C  dyy               10      0.881717  2 C  py         
+    32     -0.813738  3 O  dzz                6      0.697645  2 C  py         
+    27     -0.594354  3 O  dxx               17      0.553639  2 C  dzz        
 
- Vector   39  Occ=0.000000D+00  E= 3.694109D+00
-              MO Center=  5.2D-02, -6.7D-01, -1.6D-08, r^2= 1.2D+00
+ Vector   39  Occ=0.000000D+00  E= 3.693955D+00
+              MO Center=  5.2D-02, -6.7D-01, -1.9D-08, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      4.921805  3 O  s                 27     -1.786321  3 O  dxx        
-    32     -1.726361  3 O  dzz               30     -1.582766  3 O  dyy        
-     8     -0.891832  2 C  s                  4      0.688579  2 C  s          
-    18     -0.512058  3 O  s                 38     -0.500099  6 H  s          
-    40     -0.500099  7 H  s                 10      0.479361  2 C  py         
+    23      4.925124  3 O  s                 27     -1.786740  3 O  dxx        
+    32     -1.726214  3 O  dzz               30     -1.584116  3 O  dyy        
+     8     -0.895269  2 C  s                  4      0.686276  2 C  s          
+    18     -0.512219  3 O  s                 38     -0.499912  6 H  s          
+    40     -0.499912  7 H  s                 10      0.479633  2 C  py         
 
- Vector   40  Occ=0.000000D+00  E= 4.228087D+00
+ Vector   40  Occ=0.000000D+00  E= 4.227749D+00
               MO Center=  4.4D-02,  7.2D-01,  2.9D-08, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      2.864080  2 C  s                  8      2.419308  2 C  s          
-    15     -2.002898  2 C  dyy               12     -1.825865  2 C  dxx        
-    17     -1.818453  2 C  dzz               23     -1.238609  3 O  s          
-    30      0.673756  3 O  dyy               34     -0.541514  4 H  s          
-    36     -0.541514  5 H  s                  2     -0.526765  1 H  s          
+     4      2.864540  2 C  s                  8      2.418415  2 C  s          
+    15     -2.003971  2 C  dyy               12     -1.825913  2 C  dxx        
+    17     -1.818560  2 C  dzz               23     -1.233595  3 O  s          
+    30      0.673162  3 O  dyy               34     -0.541523  4 H  s          
+    36     -0.541523  5 H  s                  2     -0.526615  1 H  s          
 
 
  center of mass
  --------------
- x =   0.05038977 y =  -0.06332096 z =  -0.00000000
+ x =   0.05106096 y =  -0.06423609 z =  -0.00000000
 
  moments of inertia (a.u.)
  ------------------
-          85.135260848146          -2.393441133889          -0.000000068546
-          -2.393441133889          17.390708512328          -0.000002489341
-          -0.000000068546          -0.000002489341          81.830338008258
+          85.029893367641          -2.378275767805          -0.000000059114
+          -2.378275767805          17.399160547810          -0.000002759606
+          -0.000000059114          -0.000002759606          81.725212946371
 
      Multipole analysis of the density
      ---------------------------------
@@ -4201,16 +4236,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -9.000000     -9.000000     19.000000
 
-     1   1 0 0     -0.718712     -0.512801     -0.512801      0.306890
-     1   0 1 0     -0.774939     -0.342004     -0.342004     -0.090930
+     1   1 0 0     -0.718620     -0.517908     -0.517908      0.317195
+     1   0 1 0     -0.774613     -0.334949     -0.334949     -0.104716
      1   0 0 1     -0.000000     -0.000000     -0.000000     -0.000000
 
-     2   2 0 0     -8.440042     -7.688232     -7.688232      6.936422
-     2   1 1 0      1.801277     -0.488088     -0.488088      2.777453
+     2   2 0 0     -8.438146     -7.689315     -7.689315      6.940485
+     2   1 1 0      1.802952     -0.483681     -0.483681      2.770313
      2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0     -4.625087    -26.264887    -26.264887     47.904687
+     2   0 2 0     -4.635228    -26.236798    -26.236798     47.838368
      2   0 1 1     -0.000000     -0.000001     -0.000001      0.000002
-     2   0 0 2     -6.147518     -8.207495     -8.207495     10.267473
+     2   0 0 2     -6.143254     -8.207400     -8.207400     10.271546
 
 
  Parallel integral file used       9 records with       0 large values
@@ -4227,7 +4262,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -4267,7 +4302,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -4289,94 +4324,94 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   wavefunction    = closed shell
 
 nuclear repulsion gradient  
-     1.779891    -0.984657    -0.000000
-    -0.024531    -5.680816    -0.000000
-    -2.054281     5.696234     0.000000
-    -0.944057    -0.913968    -1.566421
-    -0.944057    -0.913968     1.566421
-     1.093518     1.398588     2.173641
-     1.093518     1.398588    -2.173641
+     1.779763    -0.984649    -0.000000
+    -0.023479    -5.688616    -0.000000
+    -2.059335     5.715244     0.000000
+    -0.943485    -0.915957    -1.565906
+    -0.943485    -0.915956     1.565906
+     1.095010     1.394967     2.173266
+     1.095010     1.394967    -2.173266
 
 weighted density gradient  
-     0.171592    -0.061184    -0.000000
-     0.018874    -0.020348     0.000000
-    -0.249031    -0.032252    -0.000000
-    -0.092103    -0.053879    -0.153982
-    -0.092103    -0.053878     0.153982
-     0.121386     0.110771     0.227815
-     0.121386     0.110771    -0.227815
+     0.171439    -0.061261    -0.000000
+     0.018986    -0.020041     0.000000
+    -0.249474    -0.030668    -0.000000
+    -0.092063    -0.054204    -0.153951
+    -0.092062    -0.054204     0.153951
+     0.121587     0.110189     0.227918
+     0.121587     0.110189    -0.227918
 
 kinetic energy gradient  
-    -4.561038     2.254424     0.000000
-    -0.090673    10.108671     0.000000
-     4.887997   -10.639635    -0.000000
-     2.426412     2.091588     4.047613
-     2.426412     2.091587    -4.047613
-    -2.544555    -2.953318    -5.067795
-    -2.544555    -2.953318     5.067795
+    -4.559822     2.255749     0.000000
+    -0.092989    10.111378     0.000001
+     4.899818   -10.680538    -0.000001
+     2.424867     2.098669     4.046196
+     2.424866     2.098668    -4.046197
+    -2.548370    -2.941963    -5.068705
+    -2.548370    -2.941963     5.068705
 
 2-electron gradient  
-     2.658219    -1.229126    -0.000000
-     0.101783    -4.441062     0.000000
-    -2.610199     5.031156    -0.000000
-    -1.418347    -1.141655    -2.372063
-    -1.418346    -1.141653     2.372063
-     1.343445     1.461170     2.703866
-     1.343445     1.461170    -2.703866
+     2.657177    -1.230310    -0.000000
+     0.102990    -4.437352    -0.000001
+    -2.616406     5.052325     0.000001
+    -1.417393    -1.146399    -2.371182
+    -1.417392    -1.146398     2.371182
+     1.345512     1.454067     2.704754
+     1.345512     1.454067    -2.704754
 
 DFT CD+XC gradient
-    -0.100814     0.036575     0.000000
-    -0.004538    -0.015814    -0.000000
-     0.097465     0.012009     0.000000
-     0.053194     0.032246     0.089137
-     0.053194     0.032246    -0.089137
-    -0.049250    -0.048631    -0.098976
-    -0.049250    -0.048631     0.098976
+    -0.100748     0.036609     0.000000
+    -0.004541    -0.016084     0.000000
+     0.097603     0.011348    -0.000000
+     0.053155     0.032426     0.089089
+     0.053155     0.032426    -0.089089
+    -0.049311    -0.048362    -0.098973
+    -0.049311    -0.048362     0.098973
 
 nuclear-cosmo charge gradient  
-    -0.051010     0.044970     0.000000
-     0.028425     0.135176     0.000000
-     0.122410     0.021454    -0.000000
-     0.037963     0.039406     0.048774
-     0.037963     0.039406    -0.048774
-    -0.087876    -0.140206    -0.189055
-    -0.087876    -0.140206     0.189055
+    -0.051128     0.044621     0.000000
+     0.030093     0.136262     0.000000
+     0.122980     0.023751    -0.000000
+     0.038548     0.039283     0.049859
+     0.038548     0.039283    -0.049859
+    -0.089520    -0.141600    -0.190288
+    -0.089520    -0.141600     0.190288
 
 electron-cosmo charge gradient  
-     0.102871    -0.059510    -0.000000
-    -0.028730    -0.085139    -0.000000
-    -0.197346    -0.089340     0.000000
-    -0.062104    -0.052659    -0.092582
-    -0.062104    -0.052658     0.092582
-     0.123706     0.169653     0.244211
-     0.123706     0.169653    -0.244211
+     0.102898    -0.059101    -0.000000
+    -0.030248    -0.084819    -0.000000
+    -0.197602    -0.091415     0.000000
+    -0.062661    -0.052522    -0.093580
+    -0.062661    -0.052522     0.093580
+     0.125137     0.170189     0.245250
+     0.125137     0.170189    -0.245250
 
 cosmo charge-cosmo charge gradient  
-     0.001127    -0.001266     0.000000
-    -0.000401    -0.002929    -0.000000
-    -0.000588     0.000137     0.000000
-    -0.000955    -0.000957    -0.000910
-    -0.000955    -0.000957     0.000910
-     0.000886     0.002986     0.005402
-     0.000886     0.002986    -0.005402
+     0.001258    -0.001294     0.000000
+    -0.000384    -0.003612    -0.000000
+    -0.000849     0.000140     0.000000
+    -0.001023    -0.000974    -0.000998
+    -0.001023    -0.000974     0.000998
+     0.001011     0.003357     0.006047
+     0.001011     0.003357    -0.006047
 
 cosmo SMD gradient  
-     0.000017    -0.000164    -0.000000
-     0.000118     0.001453     0.000000
-    -0.000211     0.000298    -0.000000
+     0.000016    -0.000164    -0.000000
+     0.000120     0.001452     0.000000
+    -0.000213     0.000299    -0.000000
      0.000011    -0.000316     0.000053
      0.000011    -0.000316    -0.000053
-     0.000027    -0.000477    -0.000218
-     0.000027    -0.000477     0.000218
+     0.000027    -0.000478    -0.000218
+     0.000027    -0.000478     0.000218
 
 total DFT gradient
-     0.000855     0.000062     0.000000
-     0.000327    -0.000808    -0.000000
-    -0.003784     0.000063     0.000000
-     0.000015    -0.000193    -0.000380
-     0.000015    -0.000193     0.000380
-     0.001286     0.000535    -0.001110
-     0.001286     0.000535     0.001110
+     0.000852     0.000200     0.000000
+     0.000548    -0.001432    -0.000000
+    -0.003479     0.000486     0.000000
+    -0.000044     0.000008    -0.000420
+    -0.000044     0.000008     0.000420
+     0.001084     0.000365    -0.000949
+     0.001084     0.000365     0.000949
 
 
 
@@ -4384,25 +4419,26 @@ total DFT gradient
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 H      -1.866874   2.096919   0.000000    0.000855   0.000062   0.000000
-   2 C       0.078541   1.446187   0.000000    0.000327  -0.000808  -0.000000
-   3 O       0.111913  -1.337483  -0.000000   -0.003784   0.000063   0.000000
-   4 H       1.089370   1.998402   1.696421    0.000015  -0.000193  -0.000380
-   5 H       1.089370   1.998402  -1.696421    0.000015  -0.000193   0.000380
-   6 H      -0.685763  -2.080956  -1.501963    0.001286   0.000535  -0.001110
-   7 H      -0.685763  -2.080956   1.501963    0.001286   0.000535   0.001110
+   1 H      -1.866898   2.094647   0.000000    0.000852   0.000200   0.000000
+   2 C       0.078914   1.443698   0.000000    0.000548  -0.001432  -0.000000
+   3 O       0.113119  -1.337674  -0.000000   -0.003479   0.000486   0.000000
+   4 H       1.089274   1.998579   1.696002   -0.000044   0.000008  -0.000420
+   5 H       1.089274   1.998579  -1.696002   -0.000044   0.000008   0.000420
+   6 H      -0.686444  -2.078657  -1.503113    0.001084   0.000365  -0.000949
+   7 H      -0.686444  -2.078657   1.503113    0.001084   0.000365   0.000949
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.18   |       0.30   |
+                 |  CPU   |       0.02   |       0.29   |
                  ----------------------------------------
-                 |  WALL  |       0.18   |       0.31   |
+                 |  WALL  |       0.02   |       0.29   |
                  ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2    -116.08110428 -2.9D-04  0.00104  0.00040  0.01279  0.02452     23.4
+@    2    -116.08093545 -3.0D-04  0.00112  0.00039  0.01294  0.02496     20.6
                                                                     
 
 
@@ -4414,28 +4450,36 @@ total DFT gradient
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.08553   -0.00067
-    2 Stretch                  2     3                       1.47316   -0.00104
-    3 Stretch                  2     4                       1.08508   -0.00042
-    4 Stretch                  2     5                       1.08508   -0.00042
-    5 Stretch                  3     6                       0.98218    0.00005
-    6 Stretch                  3     7                       0.98218    0.00005
-    7 Bend                     1     2     3               109.18170    0.00007
-    8 Bend                     1     2     4               112.46237   -0.00003
-    9 Bend                     1     2     5               112.46238   -0.00003
-   10 Bend                     2     3     6               113.29005   -0.00009
-   11 Bend                     2     3     7               113.29005   -0.00009
-   12 Bend                     3     2     4               105.27061    0.00002
-   13 Bend                     3     2     5               105.27059    0.00002
-   14 Bend                     4     2     5               111.64874   -0.00005
-   15 Bend                     6     3     7               108.04042    0.00070
-   16 Torsion                  1     2     3     6          61.76488    0.00040
-   17 Torsion                  1     2     3     7         -61.76488   -0.00040
-   18 Torsion                  4     2     3     6        -177.28319    0.00041
-   19 Torsion                  4     2     3     7          59.18705   -0.00038
-   20 Torsion                  5     2     3     6         -59.18705    0.00038
-   21 Torsion                  5     2     3     7         177.28318   -0.00041
-
+    1 Stretch                  1     2                       1.08577   -0.00062
+    2 Stretch                  2     3                       1.47195   -0.00112
+    3 Stretch                  2     4                       1.08515   -0.00042
+    4 Stretch                  2     5                       1.08515   -0.00042
+    5 Stretch                  3     6                       0.98258    0.00007
+    6 Stretch                  3     7                       0.98258    0.00007
+    7 Bend                     1     2     3               109.20165    0.00011
+    8 Bend                     1     2     4               112.42069   -0.00013
+    9 Bend                     1     2     5               112.42070   -0.00013
+   10 Bend                     2     3     6               113.18736   -0.00001
+   11 Bend                     2     3     7               113.18736   -0.00001
+   12 Bend                     3     2     4               105.33783    0.00017
+   13 Bend                     3     2     5               105.33781    0.00017
+   14 Bend                     4     2     5               111.59542   -0.00014
+   15 Bend                     6     3     7               108.09776    0.00055
+   16 Torsion                  1     2     3     6          61.72154    0.00036
+   17 Torsion                  1     2     3     7         -61.72155   -0.00036
+   18 Torsion                  4     2     3     6        -177.32700    0.00036
+   19 Torsion                  4     2     3     7          59.22991   -0.00036
+   20 Torsion                  5     2     3     6         -59.22992    0.00036
+   21 Torsion                  5     2     3     7         177.32699   -0.00036
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
                                  NWChem DFT Module
                                  -----------------
@@ -4469,33 +4513,18 @@ total DFT gradient
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -1.86700487    2.09470889   -0.00000006     1.200
-     2    0.08102526    1.44472821   -0.00000003     1.850
-     3    0.12023797   -1.33901184   -0.00000002     1.520
-     4    1.08982862    2.00343604    1.69715933     1.200
-     5    1.08982874    2.00343619   -1.69715933     1.200
-     6   -0.69156090   -2.08339130   -1.49432735     1.200
-     7   -0.69156075   -2.08339141    1.49432747     1.200
+     1   -1.86822187    2.09258528   -0.00000005     1.200
+     2    0.08044125    1.44382263   -0.00000002     1.850
+     3    0.12024912   -1.33904992   -0.00000001     1.520
+     4    1.08995717    2.00119263    1.69733710     1.200
+     5    1.08995729    2.00119268   -1.69733711     1.200
+     6   -0.69079452   -2.07961418   -1.49736529     1.200
+     7   -0.69079437   -2.07961435    1.49736538     1.200
  number of segments per atom =        128
  number of   points per atom =        128
  atom (   nspa,  nppa )
@@ -4505,16 +4534,31 @@ total DFT gradient
     3 (     42,     0 )       0
     4 (     53,     0 )       0
     5 (     53,     0 )       0
-    6 (     72,     0 )       0
-    7 (     72,     0 )       0
- number of -cosmo- surface points =      416
- molecular surface =     65.309 angstrom**2
- molecular volume  =     31.378 angstrom**3
+    6 (     71,     0 )       0
+    7 (     71,     0 )       0
+ number of -cosmo- surface points =      414
+ molecular surface =     65.271 angstrom**2
+ molecular volume  =     31.356 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
- G(SMD-CDS) energy (kcal/mol)  =     3.235
- SMD-CDS SASA (angstrom**2)    =    89.777
+ G(SMD-CDS) energy (kcal/mol)  =     3.234
+ SMD-CDS SASA (angstrom**2)    =    89.768
 
   Caching 1-el integrals 
 
@@ -4529,7 +4573,7 @@ total DFT gradient
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -4569,7 +4613,7 @@ total DFT gradient
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -4585,12 +4629,12 @@ total DFT gradient
 
 
 
-   Time after variat. SCF:     23.4
-   Time prior to 1st pass:     23.4
+   Time after variat. SCF:     20.7
+   Time prior to 1st pass:     20.7
 
  Integral file          = ./CH3OH2pWat_SMD_M062X_opt_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   = 143629
+ Max. records in memory =      5        Max. records in file   = 120028
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -4602,49 +4646,49 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./CH3OH2pWat_SMD_M062X_opt_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     14        Max. recs in file   =    765967
+ Max. records in memory =     14        Max. recs in file   =    640101
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667252
+           Heap Space remaining (MW):       12.60            12601724
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.9507780955 -1.62D+02  3.63D-03  9.70D-03    23.7
- d= 0,ls=0.0,diis     2   -115.9527815318 -2.00D-03  5.05D-04  6.33D-04    23.9
- d= 0,ls=0.0,diis     3   -115.9528626400 -8.11D-05  1.70D-04  3.59D-05    24.1
- d= 0,ls=0.0,diis     4   -115.9528666341 -3.99D-06  4.49D-05  1.45D-05    24.3
- d= 0,ls=0.0,diis     5   -115.9528679016 -1.27D-06  1.29D-05  5.98D-07    24.5
- d= 0,ls=0.0,diis     6   -115.9528679693 -6.77D-08  2.20D-06  5.52D-09    24.6
+ d= 0,ls=0.0,diis     1   -115.9508102892 -1.62D+02  3.60D-03  9.48D-03    21.1
+ d= 0,ls=0.0,diis     2   -115.9527867955 -1.98D-03  5.00D-04  6.15D-04    21.4
+ d= 0,ls=0.0,diis     3   -115.9528657732 -7.90D-05  1.68D-04  3.50D-05    21.7
+ d= 0,ls=0.0,diis     4   -115.9528696723 -3.90D-06  4.43D-05  1.41D-05    21.9
+ d= 0,ls=0.0,diis     5   -115.9528709055 -1.23D-06  1.28D-05  5.91D-07    22.1
+ d= 0,ls=0.0,diis     6   -115.9528709720 -6.66D-08  2.15D-06  5.25D-09    22.4
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12666820
+           Heap Space remaining (MW):       12.60            12601724
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -116.0794848510 -1.27D-01  3.10D-03  6.76D-03    25.1
- d= 0,ls=0.0,diis     2   -116.0810725152 -1.59D-03  6.82D-04  3.61D-04    25.5
- d= 0,ls=0.0,diis     3   -116.0811451590 -7.26D-05  2.25D-04  3.76D-05    26.0
- d= 0,ls=0.0,diis     4   -116.0811450571  1.02D-07  4.76D-05  1.30D-05    26.4
- d= 0,ls=0.0,diis     5   -116.0811468272 -1.77D-06  1.38D-05  4.46D-07    26.9
- d= 0,ls=0.0,diis     6   -116.0811468694 -4.22D-08  3.09D-06  5.56D-08    27.3
+ d= 0,ls=0.0,diis     1   -116.0793471947 -1.26D-01  3.07D-03  6.64D-03    22.7
+ d= 0,ls=0.0,diis     2   -116.0809007993 -1.55D-03  6.74D-04  3.52D-04    23.0
+ d= 0,ls=0.0,diis     3   -116.0809703341 -6.95D-05  2.22D-04  3.55D-05    23.4
+ d= 0,ls=0.0,diis     4   -116.0809698535  4.81D-07  4.60D-05  1.22D-05    23.7
+ d= 0,ls=0.0,diis     5   -116.0809714528 -1.60D-06  1.35D-05  4.41D-07    24.0
+ d= 0,ls=0.0,diis     6   -116.0809714532 -4.34D-10  2.94D-06  4.97D-08    24.3
 
 
-         Total DFT energy =     -116.081146869432
-      One electron energy =     -238.792671866484
-           Coulomb energy =       96.388199744607
-    Exchange-Corr. energy =      -15.504625130885
- Nuclear repulsion energy =       46.313298904477
+         Total DFT energy =     -116.080971453230
+      One electron energy =     -238.815445020042
+           Coulomb energy =       96.397203165588
+    Exchange-Corr. energy =      -15.504676660264
+ Nuclear repulsion energy =       46.320548101806
 
-             COSMO energy =       -4.485348521147
+             COSMO energy =       -4.478601040317
 
- Numeric. integr. density =       18.000000755554
+ Numeric. integr. density =       18.000000760009
 
-     Total iterative time =      3.9s
+     Total iterative time =      3.6s
 
 
                                 COSMO-SMD solvation results
@@ -4652,420 +4696,420 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952867969326
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950828237395
-                               delta internal energy  =         0.002039731931 (    1.28 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086301733588
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135473496193 (  -85.01 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -116.081146869432
-                       G(SMD-CDS) energy contribution =         0.005154864157 (    3.23 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.128278900106 (  -80.50 kcal/mol)
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952870972050
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950871156779
+                               delta internal energy  =         0.001999815271 (    1.25 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086124477893
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135253321113 (  -84.87 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -116.080971453230
+                       G(SMD-CDS) energy contribution =         0.005153024663 (    3.23 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.128100481180 (  -80.38 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.978459D+01
-              MO Center=  6.4D-02, -7.1D-01, -1.1D-08, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.978496D+01
+              MO Center=  6.4D-02, -7.1D-01, -5.2D-09, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     18      0.993936  3 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.062650D+01
-              MO Center=  4.3D-02,  7.6D-01, -1.8D-08, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.062659D+01
+              MO Center=  4.3D-02,  7.6D-01, -1.1D-08, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.993987  2 C  s                  4      0.041105  2 C  s          
+     3      0.993987  2 C  s                  4      0.041107  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.280181D+00
-              MO Center= -3.9D-02, -6.6D-01, -2.3D-08, r^2= 5.6D-01
+ Vector    3  Occ=2.000000D+00  E=-1.280599D+00
+              MO Center= -3.9D-02, -6.6D-01, -1.8D-08, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.482130  3 O  s                 23      0.437247  3 O  s          
-    18     -0.209353  3 O  s                 37      0.105227  6 H  s          
-    39      0.105227  7 H  s                  4      0.088536  2 C  s          
-     6     -0.075506  2 C  py                20     -0.069801  3 O  px         
-     3     -0.048761  2 C  s                 24     -0.034868  3 O  px         
+    19      0.482023  3 O  s                 23      0.437431  3 O  s          
+    18     -0.209344  3 O  s                 37      0.105072  6 H  s          
+    39      0.105072  7 H  s                  4      0.088663  2 C  s          
+     6     -0.075648  2 C  py                20     -0.069737  3 O  px         
+     3     -0.048851  2 C  s                 24     -0.034992  3 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-8.455727D-01
-              MO Center=  4.1D-02,  3.1D-01,  4.1D-09, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.456292D-01
+              MO Center=  4.1D-02,  3.1D-01,  5.9D-09, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.353553  2 C  s                  8      0.306016  2 C  s          
-    21      0.293996  3 O  py                 3     -0.177650  2 C  s          
-    25      0.161244  3 O  py                33      0.118718  4 H  s          
-    35      0.118718  5 H  s                  1      0.111131  1 H  s          
-    23     -0.104757  3 O  s                 19     -0.086882  3 O  s          
+     4      0.353503  2 C  s                  8      0.306289  2 C  s          
+    21      0.294000  3 O  py                 3     -0.177659  2 C  s          
+    25      0.161300  3 O  py                33      0.118716  4 H  s          
+    35      0.118716  5 H  s                  1      0.111109  1 H  s          
+    23     -0.105463  3 O  s                 19     -0.087379  3 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-7.270312D-01
-              MO Center= -4.9D-02, -7.1D-01,  1.8D-08, r^2= 8.5D-01
+ Vector    5  Occ=2.000000D+00  E=-7.278661D-01
+              MO Center= -4.9D-02, -7.1D-01,  2.1D-08, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.538629  3 O  pz                26      0.317694  3 O  pz         
-    37     -0.201829  6 H  s                 39      0.201829  7 H  s          
-     7      0.114732  2 C  pz                29     -0.056395  3 O  dxz        
-    11      0.048657  2 C  pz                33      0.041145  4 H  s          
-    35     -0.041145  5 H  s                 38     -0.040305  6 H  s          
+    22      0.538452  3 O  pz                26      0.317662  3 O  pz         
+    37     -0.201908  6 H  s                 39      0.201908  7 H  s          
+     7      0.114612  2 C  pz                29     -0.056452  3 O  dxz        
+    11      0.048764  2 C  pz                33      0.041067  4 H  s          
+    35     -0.041067  5 H  s                 38     -0.040132  6 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-6.322068D-01
-              MO Center= -8.8D-02,  9.3D-02, -3.1D-08, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-6.321713D-01
+              MO Center= -8.9D-02,  9.2D-02, -2.1D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.335529  3 O  py                20      0.314811  3 O  px         
-     6     -0.263419  2 C  py                25      0.209811  3 O  py         
-     8     -0.204844  2 C  s                 24      0.201190  3 O  px         
-     1     -0.158467  1 H  s                 23      0.158631  3 O  s          
-     4     -0.128611  2 C  s                  5      0.128464  2 C  px         
+    21      0.334781  3 O  py                20      0.315894  3 O  px         
+     6     -0.262947  2 C  py                25      0.209445  3 O  py         
+     8     -0.204712  2 C  s                 24      0.202035  3 O  px         
+     1     -0.158728  1 H  s                 23      0.158246  3 O  s          
+     5      0.129444  2 C  px                 4     -0.128313  2 C  s          
 
- Vector    7  Occ=2.000000D+00  E=-5.771282D-01
-              MO Center=  1.7D-01, -3.9D-02, -5.6D-08, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-5.774797D-01
+              MO Center=  1.7D-01, -3.9D-02, -4.5D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.373495  3 O  px                21     -0.317983  3 O  py         
-     5      0.263879  2 C  px                24      0.254364  3 O  px         
-    25     -0.212986  3 O  py                 6      0.188775  2 C  py         
-     9      0.125973  2 C  px                33      0.120132  4 H  s          
-    35      0.120132  5 H  s                  8      0.094180  2 C  s          
+    20      0.372686  3 O  px                21     -0.319062  3 O  py         
+     5      0.263222  2 C  px                24      0.253846  3 O  px         
+    25     -0.213691  3 O  py                 6      0.189617  2 C  py         
+     9      0.125733  2 C  px                33      0.120279  4 H  s          
+    35      0.120279  5 H  s                  8      0.095005  2 C  s          
 
- Vector    8  Occ=2.000000D+00  E=-4.970792D-01
+ Vector    8  Occ=2.000000D+00  E=-4.972308D-01
               MO Center=  2.6D-01,  7.9D-01,  1.7D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.468633  2 C  pz                33      0.236134  4 H  s          
-    35     -0.236134  5 H  s                 11      0.233035  2 C  pz         
-    22     -0.151935  3 O  pz                34      0.152240  4 H  s          
-    36     -0.152239  5 H  s                 26     -0.098166  3 O  pz         
-    37      0.076121  6 H  s                 39     -0.076121  7 H  s          
+     7      0.468658  2 C  pz                33      0.236116  4 H  s          
+    35     -0.236116  5 H  s                 11      0.233420  2 C  pz         
+    22     -0.151908  3 O  pz                34      0.151955  4 H  s          
+    36     -0.151955  5 H  s                 26     -0.098117  3 O  pz         
+    37      0.076159  6 H  s                 39     -0.076159  7 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.619867D-01
+ Vector    9  Occ=2.000000D+00  E=-4.621544D-01
               MO Center= -1.0D-01,  3.4D-01, -1.8D-07, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20     -0.400751  3 O  px                 5      0.382063  2 C  px         
-    24     -0.302747  3 O  px                 1     -0.246224  1 H  s          
-     9      0.186270  2 C  px                 2     -0.175764  1 H  s          
-    23     -0.121806  3 O  s                 33      0.114538  4 H  s          
-    35      0.114538  5 H  s                 21      0.098865  3 O  py         
+    20     -0.400718  3 O  px                 5      0.382182  2 C  px         
+    24     -0.302729  3 O  px                 1     -0.246244  1 H  s          
+     9      0.186484  2 C  px                 2     -0.175555  1 H  s          
+    23     -0.121618  3 O  s                 33      0.114638  4 H  s          
+    35      0.114638  5 H  s                 21      0.098497  3 O  py         
 
- Vector   10  Occ=0.000000D+00  E= 6.833028D-02
-              MO Center= -3.3D-01, -6.1D-01,  5.2D-07, r^2= 3.0D+00
+ Vector   10  Occ=0.000000D+00  E= 6.796807D-02
+              MO Center= -3.3D-01, -6.1D-01,  4.3D-07, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.322549  3 O  s                 38     -0.713491  6 H  s          
-    40     -0.713492  7 H  s                 10      0.557751  2 C  py         
-     6      0.265435  2 C  py                24     -0.252233  3 O  px         
-     2     -0.207700  1 H  s                 19      0.188630  3 O  s          
-    34     -0.189307  4 H  s                 36     -0.189306  5 H  s          
+    23      1.320859  3 O  s                 38     -0.714498  6 H  s          
+    40     -0.714498  7 H  s                 10      0.555672  2 C  py         
+     6      0.264143  2 C  py                24     -0.252358  3 O  px         
+     2     -0.207816  1 H  s                 34     -0.190734  4 H  s          
+    36     -0.190733  5 H  s                 19      0.188666  3 O  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.605786D-01
-              MO Center= -3.5D-01, -1.0D+00, -5.9D-06, r^2= 2.9D+00
+ Vector   11  Occ=0.000000D+00  E= 1.602854D-01
+              MO Center= -3.5D-01, -1.0D+00, -4.0D-06, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.160079  6 H  s                 40     -1.160074  7 H  s          
-    26      0.671494  3 O  pz                22      0.365100  3 O  pz         
-    34     -0.365906  4 H  s                 36      0.365915  5 H  s          
-    11      0.265178  2 C  pz                37      0.157476  6 H  s          
-    39     -0.157476  7 H  s                  7      0.126446  2 C  pz         
+    38      1.159746  6 H  s                 40     -1.159743  7 H  s          
+    26      0.672482  3 O  pz                22      0.365557  3 O  pz         
+    34     -0.362613  4 H  s                 36      0.362619  5 H  s          
+    11      0.262365  2 C  pz                37      0.157352  6 H  s          
+    39     -0.157352  7 H  s                  7      0.125970  2 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 1.652847D-01
-              MO Center= -5.7D-02,  8.6D-01,  5.0D-06, r^2= 3.1D+00
+ Vector   12  Occ=0.000000D+00  E= 1.653083D-01
+              MO Center= -5.8D-02,  8.6D-01,  3.4D-06, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.276941  2 C  s                  2     -0.924937  1 H  s          
-    34     -0.809136  4 H  s                 36     -0.809129  5 H  s          
-    25     -0.633912  3 O  py                23     -0.483119  3 O  s          
-    10     -0.469712  2 C  py                21     -0.298630  3 O  py         
-    38     -0.257170  6 H  s                 40     -0.257183  7 H  s          
+     8      2.271327  2 C  s                  2     -0.921720  1 H  s          
+    34     -0.803592  4 H  s                 36     -0.803587  5 H  s          
+    25     -0.637089  3 O  py                23     -0.486989  3 O  s          
+    10     -0.478114  2 C  py                21     -0.300233  3 O  py         
+    38     -0.258237  6 H  s                 40     -0.258244  7 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.904442D-01
-              MO Center=  6.3D-02,  2.7D-01,  2.4D-06, r^2= 3.6D+00
+ Vector   13  Occ=0.000000D+00  E= 1.903137D-01
+              MO Center=  6.4D-02,  2.8D-01,  2.3D-06, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.999169  2 C  s                 10      0.984613  2 C  py         
-    34     -0.908838  4 H  s                 36     -0.908833  5 H  s          
-    38      0.621653  6 H  s                 40      0.621655  7 H  s          
-    25      0.521904  3 O  py                 2     -0.474980  1 H  s          
-     6      0.334875  2 C  py                21      0.292605  3 O  py         
+     8      1.010355  2 C  s                 10      0.982380  2 C  py         
+    34     -0.911110  4 H  s                 36     -0.911106  5 H  s          
+    38      0.620019  6 H  s                 40      0.620022  7 H  s          
+    25      0.518172  3 O  py                 2     -0.484066  1 H  s          
+     6      0.334228  2 C  py                21      0.291034  3 O  py         
 
- Vector   14  Occ=0.000000D+00  E= 2.119739D-01
-              MO Center=  4.7D-01,  9.2D-01, -3.2D-05, r^2= 3.2D+00
+ Vector   14  Occ=0.000000D+00  E= 2.119185D-01
+              MO Center=  4.7D-01,  9.3D-01, -3.5D-05, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.540960  4 H  s                 36      1.541023  5 H  s          
-    11      1.404406  2 C  pz                 7      0.360441  2 C  pz         
-    26     -0.330270  3 O  pz                38     -0.301066  6 H  s          
-    40      0.301073  7 H  s                 22     -0.129485  3 O  pz         
-    33     -0.106214  4 H  s                 35      0.106217  5 H  s          
+    34     -1.541326  4 H  s                 36      1.541396  5 H  s          
+    11      1.404844  2 C  pz                 7      0.360607  2 C  pz         
+    26     -0.328778  3 O  pz                38     -0.297895  6 H  s          
+    40      0.297903  7 H  s                 22     -0.128756  3 O  pz         
+    33     -0.106532  4 H  s                 35      0.106535  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 2.148172D-01
-              MO Center= -5.2D-01,  1.1D+00,  3.0D-05, r^2= 2.8D+00
+ Vector   15  Occ=0.000000D+00  E= 2.147618D-01
+              MO Center= -5.2D-01,  1.1D+00,  3.3D-05, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.896827  1 H  s                  9      1.404940  2 C  px         
-    34     -0.827364  4 H  s                 36     -0.827254  5 H  s          
-     5      0.389513  2 C  px                10     -0.251999  2 C  py         
-    24     -0.214985  3 O  px                25     -0.145193  3 O  py         
-     1      0.120658  1 H  s                 38     -0.115510  6 H  s          
+     2      1.895577  1 H  s                  9      1.405831  2 C  px         
+    34     -0.829773  4 H  s                 36     -0.829651  5 H  s          
+     5      0.389836  2 C  px                10     -0.250167  2 C  py         
+    24     -0.214489  3 O  px                25     -0.144133  3 O  py         
+     1      0.120654  1 H  s                 38     -0.113037  6 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 5.447979D-01
-              MO Center=  8.5D-02,  9.1D-01, -4.8D-08, r^2= 1.9D+00
+ Vector   16  Occ=0.000000D+00  E= 5.447077D-01
+              MO Center=  8.5D-02,  9.1D-01, -3.3D-08, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.519259  2 C  py                 6     -0.934529  2 C  py         
-    23      0.832369  3 O  s                  8     -0.642980  2 C  s          
-     4      0.322768  2 C  s                 25      0.305016  3 O  py         
-     9     -0.208086  2 C  px                 1     -0.187524  1 H  s          
-    21     -0.183842  3 O  py                19     -0.177372  3 O  s          
+    10      1.518939  2 C  py                 6     -0.934573  2 C  py         
+    23      0.831897  3 O  s                  8     -0.643415  2 C  s          
+     4      0.322703  2 C  s                 25      0.303675  3 O  py         
+     9     -0.206912  2 C  px                 1     -0.187591  1 H  s          
+    21     -0.183716  3 O  py                38      0.179796  6 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 5.796834D-01
-              MO Center= -1.6D-01,  5.6D-01,  1.2D-06, r^2= 2.2D+00
+ Vector   17  Occ=0.000000D+00  E= 5.797749D-01
+              MO Center= -1.6D-01,  5.7D-01,  1.4D-06, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.479475  2 C  pz                 7     -0.702073  2 C  pz         
-    33     -0.407779  4 H  s                 35      0.407780  5 H  s          
-    37      0.250545  6 H  s                 39     -0.250546  7 H  s          
-    34     -0.222984  4 H  s                 36      0.222985  5 H  s          
-    14     -0.171493  2 C  dxz               31      0.095034  3 O  dyz        
+    11      1.482500  2 C  pz                 7     -0.703009  2 C  pz         
+    33     -0.407889  4 H  s                 35      0.407890  5 H  s          
+    37      0.249183  6 H  s                 39     -0.249184  7 H  s          
+    34     -0.224201  4 H  s                 36      0.224202  5 H  s          
+    14     -0.171815  2 C  dxz               31      0.094719  3 O  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 5.903325D-01
-              MO Center=  2.4D-01,  6.6D-01, -1.1D-06, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 5.903569D-01
+              MO Center=  2.4D-01,  6.6D-01, -1.3D-06, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.665923  2 C  px                 5     -0.733676  2 C  px         
-     1      0.429840  1 H  s                  2      0.399231  1 H  s          
-    33     -0.252111  4 H  s                 35     -0.252109  5 H  s          
-    34     -0.220513  4 H  s                 36     -0.220512  5 H  s          
-    23      0.196364  3 O  s                 10      0.191789  2 C  py         
+     9      1.667857  2 C  px                 5     -0.733894  2 C  px         
+     1      0.429955  1 H  s                  2      0.400875  1 H  s          
+    33     -0.251903  4 H  s                 35     -0.251901  5 H  s          
+    34     -0.221463  4 H  s                 36     -0.221462  5 H  s          
+    23      0.195704  3 O  s                 10      0.191123  2 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 7.997264D-01
-              MO Center= -6.0D-02, -3.2D-01,  7.8D-07, r^2= 2.8D+00
+ Vector   19  Occ=0.000000D+00  E= 7.995602D-01
+              MO Center= -5.8D-02, -3.2D-01,  6.7D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.503915  2 C  pz                34     -0.890513  4 H  s          
-    36      0.890513  5 H  s                 38      0.711432  6 H  s          
-    40     -0.711434  7 H  s                 37     -0.667979  6 H  s          
-    39      0.667980  7 H  s                  7     -0.600739  2 C  pz         
-    26     -0.445520  3 O  pz                31     -0.267409  3 O  dyz        
+    11      1.500589  2 C  pz                34     -0.889787  4 H  s          
+    36      0.889787  5 H  s                 38      0.710989  6 H  s          
+    40     -0.710990  7 H  s                 37     -0.668291  6 H  s          
+    39      0.668292  7 H  s                  7     -0.599817  2 C  pz         
+    26     -0.444569  3 O  pz                31     -0.267499  3 O  dyz        
 
- Vector   20  Occ=0.000000D+00  E= 8.255313D-01
-              MO Center= -2.2D-01, -9.4D-01, -5.8D-07, r^2= 1.8D+00
+ Vector   20  Occ=0.000000D+00  E= 8.238942D-01
+              MO Center= -2.3D-01, -9.4D-01, -5.4D-07, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.736681  6 H  s                 39      0.736680  7 H  s          
-    23      0.580102  3 O  s                 38     -0.536355  6 H  s          
-    40     -0.536354  7 H  s                  2     -0.484956  1 H  s          
-    25      0.444226  3 O  py                 9     -0.434082  2 C  px         
-    20      0.417488  3 O  px                19     -0.310974  3 O  s          
+    37      0.738497  6 H  s                 39      0.738496  7 H  s          
+    23      0.584806  3 O  s                 38     -0.537813  6 H  s          
+    40     -0.537812  7 H  s                  2     -0.482558  1 H  s          
+    25      0.446963  3 O  py                 9     -0.433830  2 C  px         
+    20      0.412516  3 O  px                19     -0.313169  3 O  s          
 
- Vector   21  Occ=0.000000D+00  E= 8.915425D-01
-              MO Center= -6.6D-03,  2.3D-01, -1.6D-07, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 8.912985D-01
+              MO Center= -6.2D-03,  2.3D-01, -1.3D-07, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.493479  2 C  px                 2      1.382201  1 H  s          
-    24     -0.868413  3 O  px                 5     -0.705419  2 C  px         
-    34     -0.681146  4 H  s                 36     -0.681147  5 H  s          
-    20      0.625217  3 O  px                 1     -0.427862  1 H  s          
-    33      0.325168  4 H  s                 35      0.325168  5 H  s          
+     9      1.492067  2 C  px                 2      1.379434  1 H  s          
+    24     -0.870638  3 O  px                 5     -0.704039  2 C  px         
+    34     -0.679457  4 H  s                 36     -0.679457  5 H  s          
+    20      0.627257  3 O  px                 1     -0.426996  1 H  s          
+    33      0.323859  4 H  s                 35      0.323860  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 9.316318D-01
-              MO Center= -1.0D-01,  5.5D-01, -6.2D-07, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 9.313118D-01
+              MO Center= -1.1D-01,  5.5D-01, -4.2D-07, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.801262  1 H  s                 23     -0.756225  3 O  s          
-     2     -0.563880  1 H  s                 33      0.540013  4 H  s          
-    35      0.540014  5 H  s                 25     -0.471211  3 O  py         
-    19      0.447764  3 O  s                 21      0.400408  3 O  py         
-     6     -0.327171  2 C  py                 8     -0.295948  2 C  s          
+     1      0.803415  1 H  s                 23     -0.751956  3 O  s          
+     2     -0.568881  1 H  s                 33      0.538288  4 H  s          
+    35      0.538288  5 H  s                 25     -0.469662  3 O  py         
+    19      0.446018  3 O  s                 21      0.400288  3 O  py         
+     6     -0.326213  2 C  py                 8     -0.296256  2 C  s          
 
- Vector   23  Occ=0.000000D+00  E= 9.399004D-01
-              MO Center=  2.0D-01,  2.9D-01,  7.5D-07, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 9.398843D-01
+              MO Center=  1.9D-01,  2.9D-01,  5.6D-07, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.087724  4 H  s                 36     -1.087724  5 H  s          
-    11     -0.810429  2 C  pz                38      0.647744  6 H  s          
-    40     -0.647745  7 H  s                 33     -0.609570  4 H  s          
-    35      0.609569  5 H  s                  7      0.577857  2 C  pz         
-    26      0.498735  3 O  pz                22     -0.482149  3 O  pz         
+    34      1.086988  4 H  s                 36     -1.086988  5 H  s          
+    11     -0.809799  2 C  pz                38      0.648942  6 H  s          
+    40     -0.648943  7 H  s                 33     -0.608841  4 H  s          
+    35      0.608840  5 H  s                  7      0.576852  2 C  pz         
+    26      0.501248  3 O  pz                22     -0.483766  3 O  pz         
 
- Vector   24  Occ=0.000000D+00  E= 9.641508D-01
-              MO Center=  2.0D-01, -1.7D-01, -1.4D-07, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 9.638378D-01
+              MO Center=  2.0D-01, -1.6D-01, -1.4D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.217956  2 C  s                 23      1.092698  3 O  s          
-    34     -0.702067  4 H  s                 36     -0.702066  5 H  s          
-    19     -0.594536  3 O  s                 25     -0.544219  3 O  py         
-    24      0.525706  3 O  px                 4     -0.494697  2 C  s          
-    38     -0.454327  6 H  s                 40     -0.454326  7 H  s          
+     8      1.216479  2 C  s                 23      1.082598  3 O  s          
+    34     -0.704722  4 H  s                 36     -0.704722  5 H  s          
+    19     -0.589417  3 O  s                 25     -0.545113  3 O  py         
+    24      0.526468  3 O  px                 4     -0.493965  2 C  s          
+    38     -0.450347  6 H  s                 40     -0.450346  7 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.033040D+00
-              MO Center= -1.8D-02,  6.3D-01, -3.3D-07, r^2= 2.8D+00
+ Vector   25  Occ=0.000000D+00  E= 1.032930D+00
+              MO Center= -1.7D-02,  6.3D-01, -2.3D-07, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.875810  2 C  s                  4     -1.708087  2 C  s          
-     2     -1.239483  1 H  s                 34     -1.155144  4 H  s          
-    36     -1.155145  5 H  s                 10      0.686844  2 C  py         
-    25      0.510393  3 O  py                21     -0.421776  3 O  py         
-    23     -0.333958  3 O  s                 38      0.266560  6 H  s          
+     8      3.869671  2 C  s                  4     -1.705991  2 C  s          
+     2     -1.237101  1 H  s                 34     -1.154961  4 H  s          
+    36     -1.154962  5 H  s                 10      0.685733  2 C  py         
+    25      0.513575  3 O  py                21     -0.422918  3 O  py         
+    23     -0.340791  3 O  s                 38      0.269701  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.077629D+00
-              MO Center=  1.7D-01, -3.1D-01, -2.3D-08, r^2= 2.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.077312D+00
+              MO Center=  1.7D-01, -3.1D-01, -4.3D-08, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.561264  3 O  pz                22     -0.854426  3 O  pz         
-    38      0.693931  6 H  s                 40     -0.693929  7 H  s          
-    34     -0.450838  4 H  s                 36      0.450837  5 H  s          
-     7     -0.360058  2 C  pz                14      0.318538  2 C  dxz        
-    33      0.298786  4 H  s                 35     -0.298785  5 H  s          
+    26      1.561328  3 O  pz                22     -0.853464  3 O  pz         
+    38      0.692064  6 H  s                 40     -0.692062  7 H  s          
+    34     -0.453148  4 H  s                 36      0.453148  5 H  s          
+     7     -0.361509  2 C  pz                14      0.318684  2 C  dxz        
+    33      0.299127  4 H  s                 35     -0.299126  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.105349D+00
-              MO Center= -2.3D-01, -6.0D-01,  2.8D-07, r^2= 2.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.104260D+00
+              MO Center= -2.3D-01, -6.0D-01,  1.7D-07, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.471797  2 C  s                 25     -1.432234  3 O  py         
-    23      1.271484  3 O  s                 24     -0.855465  3 O  px         
-     4     -0.811024  2 C  s                 38     -0.734500  6 H  s          
-    40     -0.734501  7 H  s                 19     -0.678848  3 O  s          
-     2     -0.650845  1 H  s                 21      0.500719  3 O  py         
+     8      2.481165  2 C  s                 25     -1.426281  3 O  py         
+    23      1.279477  3 O  s                 24     -0.852821  3 O  px         
+     4     -0.816426  2 C  s                 38     -0.736936  6 H  s          
+    40     -0.736937  7 H  s                 19     -0.683813  3 O  s          
+     2     -0.655430  1 H  s                 21      0.499016  3 O  py         
 
- Vector   28  Occ=0.000000D+00  E= 1.439430D+00
-              MO Center=  9.3D-03,  6.9D-02, -6.2D-08, r^2= 1.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.439460D+00
+              MO Center=  9.8D-03,  6.9D-02, -5.0D-08, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.215329  2 C  s                 23     -2.870456  3 O  s          
-    25     -1.026144  3 O  py                19      0.955082  3 O  s          
-     4     -0.895952  2 C  s                 10     -0.770853  2 C  py         
-    28      0.761571  3 O  dxy               13     -0.686166  2 C  dxy        
-    30      0.464504  3 O  dyy               34     -0.465698  4 H  s          
+     8      3.208552  2 C  s                 23     -2.861690  3 O  s          
+    25     -1.025186  3 O  py                19      0.951418  3 O  s          
+     4     -0.893473  2 C  s                 10     -0.770811  2 C  py         
+    28      0.763887  3 O  dxy               13     -0.689002  2 C  dxy        
+    34     -0.465120  4 H  s                 36     -0.465120  5 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.528161D+00
-              MO Center=  1.1D-01, -2.1D-01,  3.9D-08, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 1.527338D+00
+              MO Center=  1.1D-01, -2.1D-01,  4.0D-08, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.984372  3 O  dyz               16      0.937662  2 C  dyz        
-    29      0.814238  3 O  dxz               26      0.437882  3 O  pz         
-    14     -0.321610  2 C  dxz               37      0.170106  6 H  s          
-    39     -0.170105  7 H  s                 33     -0.118350  4 H  s          
-    35      0.118350  5 H  s                 38      0.112310  6 H  s          
+    31     -0.985130  3 O  dyz               16      0.937173  2 C  dyz        
+    29      0.813472  3 O  dxz               26      0.438525  3 O  pz         
+    14     -0.320656  2 C  dxz               37      0.169988  6 H  s          
+    39     -0.169987  7 H  s                 33     -0.118352  4 H  s          
+    35      0.118351  5 H  s                 38      0.112596  6 H  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.536778D+00
-              MO Center=  5.7D-02, -2.0D-01, -7.6D-08, r^2= 1.5D+00
+ Vector   30  Occ=0.000000D+00  E= 1.535950D+00
+              MO Center=  5.8D-02, -2.0D-01, -5.8D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.666659  3 O  s                  8     -2.217182  2 C  s          
-    19     -0.919573  3 O  s                 13     -0.711819  2 C  dxy        
-    25      0.691437  3 O  py                28      0.691761  3 O  dxy        
-    32     -0.635666  3 O  dzz               10      0.589702  2 C  py         
-     4      0.551845  2 C  s                 30     -0.360261  3 O  dyy        
+    23      2.679667  3 O  s                  8     -2.234133  2 C  s          
+    19     -0.923487  3 O  s                 13     -0.710787  2 C  dxy        
+    25      0.699652  3 O  py                28      0.690471  3 O  dxy        
+    32     -0.634434  3 O  dzz               10      0.595211  2 C  py         
+     4      0.555722  2 C  s                 30     -0.362413  3 O  dyy        
 
- Vector   31  Occ=0.000000D+00  E= 1.947333D+00
-              MO Center= -4.6D-02,  7.3D-03, -4.6D-08, r^2= 1.3D+00
+ Vector   31  Occ=0.000000D+00  E= 1.947975D+00
+              MO Center= -4.6D-02,  7.4D-03, -1.7D-08, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.033286  3 O  s                  8     -1.150979  2 C  s          
-    19     -0.878335  3 O  s                 27     -0.769819  3 O  dxx        
-    24     -0.553734  3 O  px                12     -0.524644  2 C  dxx        
-     1      0.476363  1 H  s                  9      0.463232  2 C  px         
-    25      0.439067  3 O  py                37     -0.421173  6 H  s          
+    23      2.034928  3 O  s                  8     -1.154168  2 C  s          
+    19     -0.879216  3 O  s                 27     -0.770361  3 O  dxx        
+    24     -0.551360  3 O  px                12     -0.524542  2 C  dxx        
+     1      0.477411  1 H  s                  9      0.461522  2 C  px         
+    25      0.444548  3 O  py                37     -0.420496  6 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.045934D+00
-              MO Center=  7.4D-02,  2.0D-01,  6.2D-08, r^2= 1.4D+00
+ Vector   32  Occ=0.000000D+00  E= 2.046818D+00
+              MO Center=  7.3D-02,  2.0D-01,  6.2D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.943256  3 O  s                 17      0.686898  2 C  dzz        
-    15     -0.613012  2 C  dyy               24     -0.571078  3 O  px         
-     9      0.527480  2 C  px                13     -0.497750  2 C  dxy        
-    30     -0.467402  3 O  dyy               32      0.444177  3 O  dzz        
-    37     -0.421575  6 H  s                 39     -0.421576  7 H  s          
+    23      0.947997  3 O  s                 17      0.688433  2 C  dzz        
+    15     -0.613185  2 C  dyy               24     -0.570621  3 O  px         
+     9      0.528352  2 C  px                13     -0.493848  2 C  dxy        
+    30     -0.467412  3 O  dyy               32      0.445581  3 O  dzz        
+    37     -0.422696  6 H  s                 39     -0.422697  7 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.079842D+00
-              MO Center=  1.9D-02,  2.2D-01, -2.9D-08, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.081364D+00
+              MO Center=  1.9D-02,  2.2D-01, -2.3D-08, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.079430  2 C  dxz               16     -1.047500  2 C  dyz        
-    26     -0.893314  3 O  pz                29      0.830051  3 O  dxz        
-    11      0.796296  2 C  pz                31     -0.769722  3 O  dyz        
-    37     -0.338636  6 H  s                 39      0.338634  7 H  s          
-    33     -0.320626  4 H  s                 35      0.320625  5 H  s          
+    14      1.081040  2 C  dxz               16     -1.048417  2 C  dyz        
+    26     -0.893211  3 O  pz                29      0.825913  3 O  dxz        
+    11      0.796133  2 C  pz                31     -0.773397  3 O  dyz        
+    37     -0.338177  6 H  s                 39      0.338175  7 H  s          
+    33     -0.321718  4 H  s                 35      0.321717  5 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.253532D+00
-              MO Center=  1.5D-02, -7.7D-02, -8.9D-08, r^2= 1.5D+00
+ Vector   34  Occ=0.000000D+00  E= 2.253141D+00
+              MO Center=  1.6D-02, -8.4D-02, -1.0D-07, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.768467  3 O  s                 28      1.007627  3 O  dxy        
-     8     -0.953169  2 C  s                 12      0.721654  2 C  dxx        
-    27     -0.602069  3 O  dxx               19     -0.551624  3 O  s          
-    37     -0.543684  6 H  s                 39     -0.543684  7 H  s          
-    17     -0.477658  2 C  dzz                1     -0.474808  1 H  s          
+    23      1.772750  3 O  s                 28      1.014103  3 O  dxy        
+     8     -0.959950  2 C  s                 12      0.718343  2 C  dxx        
+    27     -0.603477  3 O  dxx               19     -0.552930  3 O  s          
+    37     -0.544064  6 H  s                 39     -0.544064  7 H  s          
+    17     -0.473215  2 C  dzz                1     -0.469701  1 H  s          
 
- Vector   35  Occ=0.000000D+00  E= 2.284523D+00
-              MO Center=  1.1D-01,  7.0D-01,  1.7D-07, r^2= 1.1D+00
+ Vector   35  Occ=0.000000D+00  E= 2.283998D+00
+              MO Center=  1.1D-01,  7.0D-01,  1.4D-07, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.497496  2 C  dxz               16      1.195506  2 C  dyz        
-    33     -0.643497  4 H  s                 35      0.643496  5 H  s          
-    31      0.536860  3 O  dyz               11      0.339196  2 C  pz         
-    29     -0.233118  3 O  dxz                7      0.140105  2 C  pz         
-    34      0.110609  4 H  s                 36     -0.110609  5 H  s          
+    14      1.495624  2 C  dxz               16      1.196246  2 C  dyz        
+    33     -0.642675  4 H  s                 35      0.642674  5 H  s          
+    31      0.545068  3 O  dyz               11      0.339152  2 C  pz         
+    29     -0.225290  3 O  dxz                7      0.139497  2 C  pz         
+    34      0.110389  4 H  s                 36     -0.110389  5 H  s          
 
- Vector   36  Occ=0.000000D+00  E= 2.306937D+00
-              MO Center=  2.1D-02,  4.0D-01, -1.2D-07, r^2= 1.3D+00
+ Vector   36  Occ=0.000000D+00  E= 2.306152D+00
+              MO Center=  2.0D-02,  4.0D-01, -9.1D-08, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.436348  2 C  dxy               28      1.079212  3 O  dxy        
-     1      0.590913  1 H  s                 23      0.543061  3 O  s          
-    17      0.536479  2 C  dzz               12     -0.451902  2 C  dxx        
-     8     -0.373921  2 C  s                 33     -0.256070  4 H  s          
-    35     -0.256072  5 H  s                 37     -0.193351  6 H  s          
+    13      1.437711  2 C  dxy               28      1.071281  3 O  dxy        
+     1      0.593829  1 H  s                 17      0.538633  2 C  dzz        
+    23      0.520263  3 O  s                 12     -0.457744  2 C  dxx        
+     8     -0.363295  2 C  s                 33     -0.257372  4 H  s          
+    35     -0.257373  5 H  s                 37     -0.185852  6 H  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.520351D+00
-              MO Center=  1.6D-02, -7.2D-01, -2.2D-08, r^2= 9.6D-01
+ Vector   37  Occ=0.000000D+00  E= 2.519354D+00
+              MO Center=  1.5D-02, -7.2D-01, -1.2D-08, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.600967  3 O  dxz               31      1.442660  3 O  dyz        
-    37     -0.926291  6 H  s                 39      0.926291  7 H  s          
-    26     -0.884729  3 O  pz                14     -0.301840  2 C  dxz        
-    16      0.159523  2 C  dyz               11      0.152367  2 C  pz         
-    38      0.072968  6 H  s                 40     -0.072968  7 H  s          
+    29      1.604837  3 O  dxz               31      1.435133  3 O  dyz        
+    37     -0.926791  6 H  s                 39      0.926790  7 H  s          
+    26     -0.889606  3 O  pz                14     -0.307806  2 C  dxz        
+    11      0.151268  2 C  pz                16      0.150849  2 C  dyz        
+    38      0.071287  6 H  s                 40     -0.071287  7 H  s          
 
- Vector   38  Occ=0.000000D+00  E= 2.715431D+00
-              MO Center=  5.1D-02, -4.9D-02, -1.5D-08, r^2= 1.5D+00
+ Vector   38  Occ=0.000000D+00  E= 2.715452D+00
+              MO Center=  5.1D-02, -5.0D-02, -9.6D-09, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.985511  3 O  s                  8     -1.798044  2 C  s          
-    25      1.551489  3 O  py                30      0.996607  3 O  dyy        
-    15     -0.941745  2 C  dyy               10      0.880419  2 C  py         
-    32     -0.811208  3 O  dzz                6      0.694682  2 C  py         
-    27     -0.594978  3 O  dxx               17      0.553619  2 C  dzz        
+    23      1.987567  3 O  s                  8     -1.797951  2 C  s          
+    25      1.550212  3 O  py                30      0.997498  3 O  dyy        
+    15     -0.942031  2 C  dyy               10      0.880346  2 C  py         
+    32     -0.812106  3 O  dzz                6      0.695364  2 C  py         
+    27     -0.595057  3 O  dxx               17      0.553383  2 C  dzz        
 
- Vector   39  Occ=0.000000D+00  E= 3.692855D+00
-              MO Center=  5.6D-02, -6.7D-01, -1.1D-08, r^2= 1.2D+00
+ Vector   39  Occ=0.000000D+00  E= 3.692695D+00
+              MO Center=  5.6D-02, -6.7D-01, -6.1D-09, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      4.920303  3 O  s                 27     -1.785634  3 O  dxx        
-    32     -1.725790  3 O  dzz               30     -1.583005  3 O  dyy        
-     8     -0.891366  2 C  s                  4      0.687770  2 C  s          
-    18     -0.512008  3 O  s                 38     -0.498855  6 H  s          
-    40     -0.498855  7 H  s                 10      0.478762  2 C  py         
+    23      4.922533  3 O  s                 27     -1.786062  3 O  dxx        
+    32     -1.725638  3 O  dzz               30     -1.583676  3 O  dyy        
+     8     -0.893427  2 C  s                  4      0.686697  2 C  s          
+    18     -0.512109  3 O  s                 38     -0.499058  6 H  s          
+    40     -0.499058  7 H  s                 10      0.479038  2 C  py         
 
- Vector   40  Occ=0.000000D+00  E= 4.227475D+00
-              MO Center=  4.5D-02,  7.2D-01, -2.0D-08, r^2= 9.5D-01
+ Vector   40  Occ=0.000000D+00  E= 4.227154D+00
+              MO Center=  4.5D-02,  7.2D-01, -1.3D-08, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      2.864641  2 C  s                  8      2.415276  2 C  s          
-    15     -2.003322  2 C  dyy               12     -1.825255  2 C  dxx        
-    17     -1.818194  2 C  dzz               23     -1.235031  3 O  s          
-    30      0.673471  3 O  dyy               34     -0.540349  4 H  s          
-    36     -0.540349  5 H  s                  2     -0.526253  1 H  s          
+     4      2.864818  2 C  s                  8      2.415634  2 C  s          
+    15     -2.003414  2 C  dyy               12     -1.825492  2 C  dxx        
+    17     -1.818322  2 C  dzz               23     -1.233219  3 O  s          
+    30      0.672918  3 O  dyy               34     -0.540477  4 H  s          
+    36     -0.540477  5 H  s                  2     -0.525928  1 H  s          
 
 
  center of mass
  --------------
- x =   0.05499337 y =  -0.06450006 z =  -0.00000002
+ x =   0.05480410 y =  -0.06481867 z =  -0.00000001
 
  moments of inertia (a.u.)
  ------------------
-          85.155750806362          -2.310379059742          -0.000000012458
-          -2.310379059742          17.387892234692           0.000001028999
-          -0.000000012458           0.000001028999          81.930137979277
+          85.085402041165          -2.287783542376          -0.000000032193
+          -2.287783542376          17.410036514239           0.000000826818
+          -0.000000032193           0.000000826818          81.842862084364
 
      Multipole analysis of the density
      ---------------------------------
@@ -5074,23 +5118,31 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -9.000000     -9.000000     19.000000
 
-     1   1 0 0     -0.727157     -0.552372     -0.552372      0.377586
-     1   0 1 0     -0.774804     -0.332939     -0.332939     -0.108927
+     1   1 0 0     -0.725478     -0.550111     -0.550111      0.374744
+     1   0 1 0     -0.772468     -0.329373     -0.329373     -0.113722
      1   0 0 1      0.000000      0.000000      0.000000     -0.000000
 
-     2   2 0 0     -8.431546     -7.702134     -7.702134      6.972721
-     2   1 1 0      1.824713     -0.463600     -0.463600      2.751913
+     2   2 0 0     -8.429853     -7.702509     -7.702509      6.975164
+     2   1 1 0      1.818758     -0.458065     -0.458065      2.734888
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -4.613731    -26.288574    -26.288574     47.963416
+     2   0 2 0     -4.633591    -26.261910    -26.261910     47.890229
      2   0 1 1     -0.000000      0.000000      0.000000     -0.000001
-     2   0 0 2     -6.179284     -8.203006     -8.203006     10.226728
+     2   0 0 2     -6.166309     -8.206211     -8.206211     10.246112
 
 
  Parallel integral file used       9 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-6.7D-05 hess= 2.4D-05 energy=   -116.081147 mode=downhill
- new step= 1.38                   predicted energy=   -116.081150
+     step= 1.00 grad=-4.9D-05 hess= 1.3D-05 energy=   -116.080971 mode=downhill
+ new step= 1.94                   predicted energy=   -116.080982
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   3
@@ -5104,13 +5156,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 H                    1.0000    -0.98800273     1.10802930    -0.00000005
-    2 C                    6.0000     0.04337470     0.76422483    -0.00000003
-    3 O                    8.0000     0.06529578    -0.70888100    -0.00000001
-    4 H                    1.0000     0.57680445     1.06118172     0.89824613
-    5 H                    1.0000     0.57680452     1.06118190    -0.89824615
-    6 H                    1.0000    -0.36712040    -1.10297134    -0.78923358
-    7 H                    1.0000    -0.36712032    -1.10297140     0.78923369
+    1 H                    1.0000    -0.98927605     1.10632772    -0.00000008
+    2 C                    6.0000     0.04332383     0.76409996    -0.00000005
+    3 O                    8.0000     0.06716372    -0.70927595     0.00000001
+    4 H                    1.0000     0.57711896     1.06027956     0.89885303
+    5 H                    1.0000     0.57711903     1.06027981    -0.89885306
+    6 H                    1.0000    -0.36770679    -1.10095849    -0.78952567
+    7 H                    1.0000    -0.36770670    -1.10095861     0.78952581
 
       Atomic Mass 
       ----------- 
@@ -5120,13 +5172,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      46.3075140690
+ Effective nuclear repulsion energy (a.u.)      46.3001309471
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.4043634872    -0.1157436324    -0.0000004122
+     0.4285921582    -0.1221478051    -0.0000002966
 
 
                                  NWChem DFT Module
@@ -5161,33 +5213,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -1.86705444    2.09387176   -0.00000010     1.200
-     2    0.08196630    1.44417551   -0.00000006     1.850
-     3    0.12339113   -1.33959086   -0.00000001     1.520
-     4    1.09000236    2.00534267    1.69743906     1.200
-     5    1.09000248    2.00534302   -1.69743909     1.200
-     6   -0.69375696   -2.08431360   -1.49143520     1.200
-     7   -0.69375680   -2.08431372    1.49143541     1.200
+     1   -1.86946066    2.09065625   -0.00000015     1.200
+     2    0.08187018    1.44393955   -0.00000009     1.850
+     3    0.12692103   -1.34033719    0.00000002     1.520
+     4    1.09059669    2.00363783    1.69858593     1.200
+     5    1.09059683    2.00363831   -1.69858599     1.200
+     6   -0.69486507   -2.08050987   -1.49198717     1.200
+     7   -0.69486491   -2.08051010    1.49198745     1.200
  number of segments per atom =        128
  number of   points per atom =        128
  atom (   nspa,  nppa )
@@ -5200,13 +5237,28 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     6 (     72,     0 )       0
     7 (     72,     0 )       0
  number of -cosmo- surface points =      416
- molecular surface =     65.306 angstrom**2
- molecular volume  =     31.377 angstrom**3
+ molecular surface =     65.256 angstrom**2
+ molecular volume  =     31.347 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
- G(SMD-CDS) energy (kcal/mol)  =     3.233
- SMD-CDS SASA (angstrom**2)    =    89.787
+ G(SMD-CDS) energy (kcal/mol)  =     3.231
+ SMD-CDS SASA (angstrom**2)    =    89.795
 
   Caching 1-el integrals 
 
@@ -5221,7 +5273,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -5261,7 +5313,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -5277,16 +5329,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
-   Time after variat. SCF:     27.4
-   Time prior to 1st pass:     27.4
+   Time after variat. SCF:     24.5
+   Time prior to 1st pass:     24.5
 
  Integral file          = ./CH3OH2pWat_SMD_M062X_opt_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   = 143629
+ Max. records in memory =      5        Max. records in file   = 120028
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
- #quartets = 3.198D+04 #integrals = 2.888D+05 #direct =  0.0% #cached =100.0%
+ #quartets = 3.198D+04 #integrals = 2.905D+05 #direct =  0.0% #cached =100.0%
 
 
 File balance: exchanges=     0  moved=     0  time=   0.0
@@ -5294,49 +5346,49 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./CH3OH2pWat_SMD_M062X_opt_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     14        Max. recs in file   =    765967
+ Max. records in memory =     14        Max. recs in file   =    640101
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667244
+           Heap Space remaining (MW):       12.60            12601716
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.9507531108 -1.62D+02  3.63D-03  9.45D-03    27.7
- d= 0,ls=0.0,diis     2   -115.9527367262 -1.98D-03  4.97D-04  6.22D-04    27.9
- d= 0,ls=0.0,diis     3   -115.9528155442 -7.88D-05  1.68D-04  3.46D-05    28.1
- d= 0,ls=0.0,diis     4   -115.9528193877 -3.84D-06  4.38D-05  1.40D-05    28.3
- d= 0,ls=0.0,diis     5   -115.9528206025 -1.21D-06  1.25D-05  5.79D-07    28.4
- d= 0,ls=0.0,diis     6   -115.9528206668 -6.43D-08  2.11D-06  8.60D-09    28.6
+ d= 0,ls=0.0,diis     1   -115.9507255661 -1.62D+02  3.61D-03  9.56D-03    24.9
+ d= 0,ls=0.0,diis     2   -115.9527162924 -1.99D-03  5.01D-04  6.22D-04    25.2
+ d= 0,ls=0.0,diis     3   -115.9527961559 -7.99D-05  1.67D-04  3.15D-05    25.4
+ d= 0,ls=0.0,diis     4   -115.9527999943 -3.84D-06  4.14D-05  1.18D-05    25.7
+ d= 0,ls=0.0,diis     5   -115.9528010124 -1.02D-06  1.28D-05  6.67D-07    26.0
+ d= 0,ls=0.0,diis     6   -115.9528010846 -7.22D-08  2.14D-06  5.33D-09    26.2
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667244
+           Heap Space remaining (MW):       12.60            12601284
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -116.0794808475 -1.27D-01  3.10D-03  6.81D-03    29.1
- d= 0,ls=0.0,diis     2   -116.0810775100 -1.60D-03  6.83D-04  3.62D-04    29.5
- d= 0,ls=0.0,diis     3   -116.0811505871 -7.31D-05  2.25D-04  3.63D-05    30.0
- d= 0,ls=0.0,diis     4   -116.0811504632  1.24D-07  4.65D-05  1.21D-05    30.4
- d= 0,ls=0.0,diis     5   -116.0811521929 -1.73D-06  1.37D-05  4.61D-07    30.9
- d= 0,ls=0.0,diis     6   -116.0811522215 -2.86D-08  3.08D-06  5.60D-08    31.3
+ d= 0,ls=0.0,diis     1   -116.0793442848 -1.27D-01  3.07D-03  6.71D-03    26.5
+ d= 0,ls=0.0,diis     2   -116.0809124228 -1.57D-03  6.74D-04  3.54D-04    26.8
+ d= 0,ls=0.0,diis     3   -116.0809826729 -7.03D-05  2.23D-04  3.32D-05    27.2
+ d= 0,ls=0.0,diis     4   -116.0809821907  4.82D-07  4.37D-05  1.05D-05    27.5
+ d= 0,ls=0.0,diis     5   -116.0809837043 -1.51D-06  1.34D-05  4.71D-07    27.8
+ d= 0,ls=0.0,diis     6   -116.0809836792  2.52D-08  2.91D-06  4.98D-08    28.1
 
 
-         Total DFT energy =     -116.081152221543
-      One electron energy =     -238.780930589625
-           Coulomb energy =       96.381585606606
-    Exchange-Corr. energy =      -15.504116597618
- Nuclear repulsion energy =       46.307514069018
+         Total DFT energy =     -116.080983679184
+      One electron energy =     -238.775615270781
+           Coulomb energy =       96.376016834658
+    Exchange-Corr. energy =      -15.503354942502
+ Nuclear repulsion energy =       46.300130947066
 
-             COSMO energy =       -4.485204709924
+             COSMO energy =       -4.478161247623
 
- Numeric. integr. density =       18.000000833439
+ Numeric. integr. density =       18.000000921940
 
-     Total iterative time =      3.9s
+     Total iterative time =      3.6s
 
 
                                 COSMO-SMD solvation results
@@ -5344,420 +5396,420 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952820666787
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950769503967
-                               delta internal energy  =         0.002051162820 (    1.29 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086303931225
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135534427258 (  -85.05 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -116.081152221543
-                       G(SMD-CDS) energy contribution =         0.005151709681 (    3.23 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.128331554756 (  -80.53 kcal/mol)
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952801084586
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950783086653
+                               delta internal energy  =         0.002017997933 (    1.27 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086132242441
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135349155788 (  -84.93 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -116.080983679184
+                       G(SMD-CDS) energy contribution =         0.005148563257 (    3.23 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.128182594597 (  -80.44 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.978477D+01
-              MO Center=  6.5D-02, -7.1D-01, -7.0D-09, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.978524D+01
+              MO Center=  6.7D-02, -7.1D-01,  1.1D-08, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.993937  3 O  s          
+    18      0.993938  3 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.062661D+01
-              MO Center=  4.3D-02,  7.6D-01, -3.4D-08, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.062690D+01
+              MO Center=  4.3D-02,  7.6D-01, -4.6D-08, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.993987  2 C  s                  4      0.041102  2 C  s          
+     3      0.993987  2 C  s                  4      0.041101  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.280356D+00
-              MO Center= -3.8D-02, -6.6D-01, -3.0D-08, r^2= 5.6D-01
+ Vector    3  Occ=2.000000D+00  E=-1.280788D+00
+              MO Center= -3.7D-02, -6.6D-01, -3.4D-08, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.482111  3 O  s                 23      0.437184  3 O  s          
-    18     -0.209335  3 O  s                 37      0.105281  6 H  s          
-    39      0.105281  7 H  s                  4      0.088471  2 C  s          
-     6     -0.075490  2 C  py                20     -0.070271  3 O  px         
-     3     -0.048729  2 C  s                 24     -0.035119  3 O  px         
+    19      0.481976  3 O  s                 23      0.437378  3 O  s          
+    18     -0.209311  3 O  s                 37      0.105215  6 H  s          
+    39      0.105215  7 H  s                  4      0.088413  2 C  s          
+     6     -0.075500  2 C  py                20     -0.070728  3 O  px         
+     3     -0.048725  2 C  s                 24     -0.035526  3 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-8.455783D-01
-              MO Center=  4.2D-02,  3.1D-01,  1.8D-08, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.455220D-01
+              MO Center=  4.2D-02,  3.1D-01,  2.2D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.353460  2 C  s                  8      0.306009  2 C  s          
-    21      0.294179  3 O  py                 3     -0.177606  2 C  s          
-    25      0.161333  3 O  py                33      0.118646  4 H  s          
-    35      0.118646  5 H  s                  1      0.111000  1 H  s          
-    23     -0.104445  3 O  s                 19     -0.086584  3 O  s          
+     4      0.353425  2 C  s                  8      0.306567  2 C  s          
+    21      0.294029  3 O  py                 3     -0.177620  2 C  s          
+    25      0.161333  3 O  py                33      0.118638  4 H  s          
+    35      0.118638  5 H  s                  1      0.110910  1 H  s          
+    23     -0.104853  3 O  s                 19     -0.086816  3 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-7.265489D-01
-              MO Center= -4.8D-02, -7.1D-01,  3.7D-08, r^2= 8.5D-01
+ Vector    5  Occ=2.000000D+00  E=-7.269015D-01
+              MO Center= -4.7D-02, -7.1D-01,  8.2D-08, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.538731  3 O  pz                26      0.317865  3 O  pz         
-    37     -0.201638  6 H  s                 39      0.201638  7 H  s          
-     7      0.114956  2 C  pz                29     -0.056706  3 O  dxz        
-    11      0.048769  2 C  pz                33      0.041224  4 H  s          
-    35     -0.041224  5 H  s                 38     -0.040469  6 H  s          
+    22      0.538618  3 O  pz                26      0.317950  3 O  pz         
+    37     -0.201584  6 H  s                 39      0.201584  7 H  s          
+     7      0.114952  2 C  pz                29     -0.057104  3 O  dxz        
+    11      0.049011  2 C  pz                33      0.041224  4 H  s          
+    35     -0.041224  5 H  s                 38     -0.040478  6 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-6.325554D-01
-              MO Center= -8.7D-02,  9.2D-02, -4.3D-08, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-6.326149D-01
+              MO Center= -8.7D-02,  8.9D-02, -3.7D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.334593  3 O  py                20      0.315707  3 O  px         
-     6     -0.262858  2 C  py                25      0.209173  3 O  py         
-     8     -0.204944  2 C  s                 24      0.201718  3 O  px         
-    23      0.159304  3 O  s                  1     -0.158270  1 H  s          
-     4     -0.128750  2 C  s                  5      0.128474  2 C  px         
+    21      0.332449  3 O  py                20      0.318454  3 O  px         
+     6     -0.261175  2 C  py                25      0.207978  3 O  py         
+     8     -0.204603  2 C  s                 24      0.203637  3 O  px         
+    23      0.159834  3 O  s                  1     -0.158522  1 H  s          
+     5      0.130198  2 C  px                 4     -0.128464  2 C  s          
 
- Vector    7  Occ=2.000000D+00  E=-5.771321D-01
-              MO Center=  1.7D-01, -4.1D-02, -9.6D-08, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-5.773143D-01
+              MO Center=  1.7D-01, -4.2D-02, -1.0D-07, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.373466  3 O  px                21     -0.318789  3 O  py         
-     5      0.262877  2 C  px                24      0.254362  3 O  px         
-    25     -0.213542  3 O  py                 6      0.189595  2 C  py         
-     9      0.125648  2 C  px                33      0.120025  4 H  s          
-    35      0.120025  5 H  s                  8      0.094445  2 C  s          
+    20      0.371645  3 O  px                21     -0.321531  3 O  py         
+     5      0.260999  2 C  px                24      0.253242  3 O  px         
+    25     -0.215443  3 O  py                 6      0.191784  2 C  py         
+     9      0.125084  2 C  px                33      0.120236  4 H  s          
+    35      0.120236  5 H  s                  8      0.095932  2 C  s          
 
- Vector    8  Occ=2.000000D+00  E=-4.969527D-01
+ Vector    8  Occ=2.000000D+00  E=-4.970721D-01
               MO Center=  2.6D-01,  7.9D-01,  2.0D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.468540  2 C  pz                33      0.236100  4 H  s          
-    35     -0.236099  5 H  s                 11      0.233089  2 C  pz         
-    22     -0.152193  3 O  pz                34      0.152289  4 H  s          
-    36     -0.152289  5 H  s                 26     -0.098423  3 O  pz         
-    37      0.076147  6 H  s                 39     -0.076147  7 H  s          
+     7      0.468483  2 C  pz                33      0.236056  4 H  s          
+    35     -0.236056  5 H  s                 11      0.233467  2 C  pz         
+    22     -0.152392  3 O  pz                34      0.152025  4 H  s          
+    36     -0.152026  5 H  s                 26     -0.098527  3 O  pz         
+    37      0.076183  6 H  s                 39     -0.076183  7 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.620822D-01
-              MO Center= -1.0D-01,  3.4D-01, -2.1D-07, r^2= 1.7D+00
+ Vector    9  Occ=2.000000D+00  E=-4.624748D-01
+              MO Center= -1.0D-01,  3.4D-01, -2.5D-07, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20     -0.399379  3 O  px                 5      0.382684  2 C  px         
-    24     -0.301684  3 O  px                 1     -0.246534  1 H  s          
-     9      0.186678  2 C  px                 2     -0.176001  1 H  s          
-    23     -0.122098  3 O  s                 33      0.114605  4 H  s          
-    35      0.114605  5 H  s                 21      0.099022  3 O  py         
+    20     -0.398206  3 O  px                 5      0.383298  2 C  px         
+    24     -0.300707  3 O  px                 1     -0.246751  1 H  s          
+     9      0.187180  2 C  px                 2     -0.175845  1 H  s          
+    23     -0.122397  3 O  s                 33      0.114752  4 H  s          
+    35      0.114752  5 H  s                 21      0.098709  3 O  py         
 
- Vector   10  Occ=0.000000D+00  E= 6.835317D-02
-              MO Center= -3.3D-01, -6.1D-01,  5.2D-07, r^2= 3.0D+00
+ Vector   10  Occ=0.000000D+00  E= 6.793859D-02
+              MO Center= -3.3D-01, -6.1D-01, -8.9D-08, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.322276  3 O  s                 38     -0.713144  6 H  s          
-    40     -0.713145  7 H  s                 10      0.558265  2 C  py         
-     6      0.265503  2 C  py                24     -0.253584  3 O  px         
-     2     -0.208506  1 H  s                 19      0.188536  3 O  s          
-    34     -0.188377  4 H  s                 36     -0.188375  5 H  s          
+    23      1.319474  3 O  s                 38     -0.712992  6 H  s          
+    40     -0.712991  7 H  s                 10      0.557257  2 C  py         
+     6      0.264990  2 C  py                24     -0.254989  3 O  px         
+     2     -0.209131  1 H  s                 34     -0.189448  4 H  s          
+    36     -0.189449  5 H  s                 19      0.188447  3 O  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.604841D-01
-              MO Center= -3.5D-01, -1.0D+00, -7.0D-06, r^2= 2.9D+00
+ Vector   11  Occ=0.000000D+00  E= 1.601862D-01
+              MO Center= -3.5D-01, -1.0D+00,  2.3D-06, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.160662  6 H  s                 40     -1.160657  7 H  s          
-    26      0.671124  3 O  pz                22      0.365318  3 O  pz         
-    34     -0.363515  4 H  s                 36      0.363529  5 H  s          
-    11      0.262988  2 C  pz                37      0.158026  6 H  s          
-    39     -0.158026  7 H  s                  7      0.125864  2 C  pz         
+    38      1.161248  6 H  s                 40     -1.161250  7 H  s          
+    26      0.672253  3 O  pz                22      0.366114  3 O  pz         
+    34     -0.356823  4 H  s                 36      0.356821  5 H  s          
+    11      0.257215  2 C  pz                37      0.158314  6 H  s          
+    39     -0.158314  7 H  s                  7      0.124613  2 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 1.651569D-01
-              MO Center= -5.8D-02,  8.6D-01,  7.3D-06, r^2= 3.1D+00
+ Vector   12  Occ=0.000000D+00  E= 1.648689D-01
+              MO Center= -6.3D-02,  8.5D-01,  2.5D-07, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.276624  2 C  s                  2     -0.926931  1 H  s          
-    34     -0.808906  4 H  s                 36     -0.808895  5 H  s          
-    25     -0.632842  3 O  py                23     -0.482201  3 O  s          
-    10     -0.467055  2 C  py                21     -0.298333  3 O  py         
-    38     -0.256608  6 H  s                 40     -0.256623  7 H  s          
+     8      2.262375  2 C  s                  2     -0.922012  1 H  s          
+    34     -0.797323  4 H  s                 36     -0.797318  5 H  s          
+    25     -0.637822  3 O  py                23     -0.482216  3 O  s          
+    10     -0.479332  2 C  py                21     -0.301564  3 O  py         
+    38     -0.261263  6 H  s                 40     -0.261256  7 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.904117D-01
-              MO Center=  6.6D-02,  2.7D-01,  2.8D-06, r^2= 3.6D+00
+ Vector   13  Occ=0.000000D+00  E= 1.900402D-01
+              MO Center=  7.0D-02,  2.8D-01, -6.0D-07, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.995622  2 C  s                 10      0.985124  2 C  py         
-    34     -0.911580  4 H  s                 36     -0.911573  5 H  s          
-    38      0.620942  6 H  s                 40      0.620944  7 H  s          
-    25      0.521957  3 O  py                 2     -0.465318  1 H  s          
-     6      0.334962  2 C  py                21      0.292657  3 O  py         
+     8      1.018586  2 C  s                 10      0.976846  2 C  py         
+    34     -0.919883  4 H  s                 36     -0.919883  5 H  s          
+    38      0.617993  6 H  s                 40      0.617991  7 H  s          
+    25      0.513243  3 O  py                 2     -0.472487  1 H  s          
+     6      0.332897  2 C  py                21      0.289133  3 O  py         
 
- Vector   14  Occ=0.000000D+00  E= 2.118705D-01
-              MO Center=  4.7D-01,  9.3D-01, -3.1D-05, r^2= 3.2D+00
+ Vector   14  Occ=0.000000D+00  E= 2.116228D-01
+              MO Center=  4.7D-01,  9.3D-01, -1.6D-05, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.540592  4 H  s                 36      1.540653  5 H  s          
-    11      1.403920  2 C  pz                 7      0.360896  2 C  pz         
-    26     -0.328956  3 O  pz                38     -0.298819  6 H  s          
-    40      0.298825  7 H  s                 22     -0.128986  3 O  pz         
-    33     -0.106249  4 H  s                 35      0.106252  5 H  s          
+    34     -1.540680  4 H  s                 36      1.540710  5 H  s          
+    11      1.404135  2 C  pz                 7      0.361536  2 C  pz         
+    26     -0.325300  3 O  pz                38     -0.292391  6 H  s          
+    40      0.292396  7 H  s                 22     -0.127316  3 O  pz         
+    33     -0.106621  4 H  s                 35      0.106622  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 2.147063D-01
-              MO Center= -5.3D-01,  1.1D+00,  2.7D-05, r^2= 2.8D+00
+ Vector   15  Occ=0.000000D+00  E= 2.144981D-01
+              MO Center= -5.3D-01,  1.1D+00,  1.4D-05, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.896018  1 H  s                  9      1.402728  2 C  px         
-    34     -0.823245  4 H  s                 36     -0.823143  5 H  s          
-     5      0.389239  2 C  px                10     -0.255355  2 C  py         
-    24     -0.216120  3 O  px                25     -0.148366  3 O  py         
-     1      0.121057  1 H  s                 38     -0.119732  6 H  s          
+     2      1.893595  1 H  s                  9      1.402074  2 C  px         
+    34     -0.822702  4 H  s                 36     -0.822649  5 H  s          
+     5      0.389356  2 C  px                10     -0.255877  2 C  py         
+    24     -0.216074  3 O  px                25     -0.149751  3 O  py         
+     1      0.121422  1 H  s                 38     -0.120315  6 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 5.447334D-01
-              MO Center=  8.6D-02,  9.1D-01,  9.8D-08, r^2= 1.9D+00
+ Vector   16  Occ=0.000000D+00  E= 5.445238D-01
+              MO Center=  8.5D-02,  9.1D-01,  6.1D-08, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.519575  2 C  py                 6     -0.934350  2 C  py         
-    23      0.832791  3 O  s                  8     -0.643722  2 C  s          
-     4      0.323239  2 C  s                 25      0.305350  3 O  py         
-     9     -0.208449  2 C  px                 1     -0.187317  1 H  s          
-    21     -0.183848  3 O  py                19     -0.177232  3 O  s          
+    10      1.519485  2 C  py                 6     -0.934116  2 C  py         
+    23      0.832467  3 O  s                  8     -0.644540  2 C  s          
+     4      0.322507  2 C  s                 25      0.304926  3 O  py         
+     9     -0.208363  2 C  px                 1     -0.187744  1 H  s          
+    21     -0.183523  3 O  py                38      0.180041  6 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 5.796449D-01
-              MO Center= -1.5D-01,  5.6D-01,  1.3D-06, r^2= 2.2D+00
+ Vector   17  Occ=0.000000D+00  E= 5.798050D-01
+              MO Center= -1.6D-01,  5.6D-01,  8.7D-07, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.476984  2 C  pz                 7     -0.701388  2 C  pz         
-    33     -0.407765  4 H  s                 35      0.407766  5 H  s          
-    37      0.252078  6 H  s                 39     -0.252079  7 H  s          
-    34     -0.221924  4 H  s                 36      0.221924  5 H  s          
-    14     -0.171210  2 C  dxz               31      0.095197  3 O  dyz        
+    11      1.479388  2 C  pz                 7     -0.702187  2 C  pz         
+    33     -0.407769  4 H  s                 35      0.407770  5 H  s          
+    37      0.251594  6 H  s                 39     -0.251594  7 H  s          
+    34     -0.223248  4 H  s                 36      0.223249  5 H  s          
+    14     -0.171543  2 C  dxz               31      0.094868  3 O  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 5.903387D-01
-              MO Center=  2.4D-01,  6.6D-01, -1.3D-06, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 5.904370D-01
+              MO Center=  2.4D-01,  6.6D-01, -1.1D-06, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.664127  2 C  px                 5     -0.733812  2 C  px         
-     1      0.429761  1 H  s                  2      0.397362  1 H  s          
-    33     -0.252248  4 H  s                 35     -0.252246  5 H  s          
-    34     -0.219749  4 H  s                 36     -0.219747  5 H  s          
-    23      0.196721  3 O  s                 10      0.193198  2 C  py         
+     9      1.665067  2 C  px                 5     -0.734329  2 C  px         
+     1      0.429695  1 H  s                  2      0.398080  1 H  s          
+    33     -0.252104  4 H  s                 35     -0.252102  5 H  s          
+    34     -0.220286  4 H  s                 36     -0.220284  5 H  s          
+    23      0.195995  3 O  s                 10      0.193558  2 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 7.991230D-01
-              MO Center= -6.1D-02, -3.2D-01,  7.4D-07, r^2= 2.8D+00
+ Vector   19  Occ=0.000000D+00  E= 7.982684D-01
+              MO Center= -6.1D-02, -3.2D-01,  9.8D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.505613  2 C  pz                34     -0.888938  4 H  s          
-    36      0.888937  5 H  s                 38      0.713992  6 H  s          
-    40     -0.713993  7 H  s                 37     -0.668201  6 H  s          
-    39      0.668202  7 H  s                  7     -0.600820  2 C  pz         
-    26     -0.445969  3 O  pz                29     -0.266055  3 O  dxz        
+    11      1.500832  2 C  pz                34     -0.884725  4 H  s          
+    36      0.884725  5 H  s                 38      0.715242  6 H  s          
+    40     -0.715243  7 H  s                 37     -0.669096  6 H  s          
+    39      0.669098  7 H  s                  7     -0.599239  2 C  pz         
+    26     -0.446001  3 O  pz                29     -0.267015  3 O  dxz        
 
- Vector   20  Occ=0.000000D+00  E= 8.264249D-01
-              MO Center= -2.2D-01, -9.4D-01, -1.2D-08, r^2= 1.8D+00
+ Vector   20  Occ=0.000000D+00  E= 8.256022D-01
+              MO Center= -2.2D-01, -9.4D-01, -7.6D-07, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.734059  6 H  s                 39      0.734059  7 H  s          
-    23      0.580423  3 O  s                 38     -0.535489  6 H  s          
-    40     -0.535490  7 H  s                  2     -0.488403  1 H  s          
-    25      0.443498  3 O  py                 9     -0.434051  2 C  px         
-    20      0.423201  3 O  px                19     -0.310399  3 O  s          
+    37      0.733632  6 H  s                 39      0.733631  7 H  s          
+    23      0.585967  3 O  s                 38     -0.536007  6 H  s          
+    40     -0.536006  7 H  s                  2     -0.488895  1 H  s          
+    25      0.446200  3 O  py                 9     -0.433343  2 C  px         
+    20      0.423350  3 O  px                19     -0.312205  3 O  s          
 
- Vector   21  Occ=0.000000D+00  E= 8.913085D-01
-              MO Center= -7.3D-03,  2.4D-01, -2.0D-07, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 8.907670D-01
+              MO Center= -6.7D-03,  2.4D-01, -4.9D-07, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.495061  2 C  px                 2      1.386223  1 H  s          
-    24     -0.865528  3 O  px                 5     -0.706959  2 C  px         
-    34     -0.682156  4 H  s                 36     -0.682157  5 H  s          
-    20      0.622354  3 O  px                 1     -0.429656  1 H  s          
-    33      0.326365  4 H  s                 35      0.326366  5 H  s          
+     9      1.494267  2 C  px                 2      1.385514  1 H  s          
+    24     -0.865050  3 O  px                 5     -0.706786  2 C  px         
+    34     -0.681329  4 H  s                 36     -0.681330  5 H  s          
+    20      0.621827  3 O  px                 1     -0.430053  1 H  s          
+    33      0.326223  4 H  s                 35      0.326224  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 9.313956D-01
-              MO Center= -1.0D-01,  5.5D-01,  5.2D-07, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 9.305474D-01
+              MO Center= -1.0D-01,  5.5D-01, -4.3D-07, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.799963  1 H  s                 23     -0.758045  3 O  s          
-     2     -0.561601  1 H  s                 33      0.541200  4 H  s          
-    35      0.541199  5 H  s                 25     -0.472811  3 O  py         
-    19      0.448006  3 O  s                 21      0.400573  3 O  py         
-     6     -0.327466  2 C  py                 8     -0.291399  2 C  s          
+     1      0.800782  1 H  s                 23     -0.752473  3 O  s          
+     2     -0.567512  1 H  s                 33      0.540899  4 H  s          
+    35      0.540900  5 H  s                 25     -0.470790  3 O  py         
+    19      0.445548  3 O  s                 21      0.400428  3 O  py         
+     6     -0.327466  2 C  py                 8     -0.281405  2 C  s          
 
- Vector   23  Occ=0.000000D+00  E= 9.394551D-01
-              MO Center=  2.0D-01,  3.0D-01, -2.8D-07, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 9.390918D-01
+              MO Center=  2.0D-01,  3.0D-01,  1.5D-07, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.089436  4 H  s                 36     -1.089436  5 H  s          
-    11     -0.812447  2 C  pz                38      0.646156  6 H  s          
-    40     -0.646157  7 H  s                 33     -0.610362  4 H  s          
-    35      0.610363  5 H  s                  7      0.578799  2 C  pz         
-    26      0.497162  3 O  pz                22     -0.480443  3 O  pz         
+    34      1.090502  4 H  s                 36     -1.090505  5 H  s          
+    11     -0.813579  2 C  pz                38      0.645538  6 H  s          
+    40     -0.645541  7 H  s                 33     -0.610669  4 H  s          
+    35      0.610670  5 H  s                  7      0.578857  2 C  pz         
+    26      0.497058  3 O  pz                22     -0.479810  3 O  pz         
 
- Vector   24  Occ=0.000000D+00  E= 9.641684D-01
-              MO Center=  1.9D-01, -1.8D-01, -2.9D-07, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 9.639009D-01
+              MO Center=  2.0D-01, -1.8D-01,  9.2D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.227589  2 C  s                 23      1.106679  3 O  s          
-    34     -0.700689  4 H  s                 36     -0.700688  5 H  s          
-    19     -0.601840  3 O  s                 25     -0.545392  3 O  py         
-    24      0.522645  3 O  px                 4     -0.498574  2 C  s          
-    38     -0.459389  6 H  s                 40     -0.459388  7 H  s          
+     8      1.240480  2 C  s                 23      1.109749  3 O  s          
+    34     -0.704504  4 H  s                 36     -0.704499  5 H  s          
+    19     -0.603615  3 O  s                 25     -0.545015  3 O  py         
+    24      0.520859  3 O  px                 4     -0.503969  2 C  s          
+    38     -0.459006  6 H  s                 40     -0.459004  7 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.032892D+00
-              MO Center= -1.7D-02,  6.3D-01, -9.5D-07, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 1.032651D+00
+              MO Center= -1.6D-02,  6.2D-01,  6.4D-07, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.868260  2 C  s                  4     -1.705697  2 C  s          
-     2     -1.236600  1 H  s                 34     -1.154405  4 H  s          
-    36     -1.154407  5 H  s                 10      0.689089  2 C  py         
-    25      0.514077  3 O  py                21     -0.423491  3 O  py         
-    23     -0.338863  3 O  s                 38      0.268895  6 H  s          
+     8      3.853045  2 C  s                  4     -1.700419  2 C  s          
+     2     -1.230840  1 H  s                 34     -1.151549  4 H  s          
+    36     -1.151547  5 H  s                 10      0.685869  2 C  py         
+    25      0.521333  3 O  py                21     -0.427610  3 O  py         
+    23     -0.353097  3 O  s                 38      0.274911  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.077251D+00
-              MO Center=  1.7D-01, -3.2D-01,  4.2D-07, r^2= 2.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.076377D+00
+              MO Center=  1.7D-01, -3.2D-01, -5.9D-07, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.560224  3 O  pz                22     -0.855316  3 O  pz         
-    38      0.695381  6 H  s                 40     -0.695379  7 H  s          
-    34     -0.450591  4 H  s                 36      0.450587  5 H  s          
-     7     -0.359321  2 C  pz                14      0.317976  2 C  dxz        
-    33      0.298403  4 H  s                 35     -0.298402  5 H  s          
+    26      1.559025  3 O  pz                22     -0.855562  3 O  pz         
+    38      0.695654  6 H  s                 40     -0.695656  7 H  s          
+    34     -0.453470  4 H  s                 36      0.453472  5 H  s          
+     7     -0.360218  2 C  pz                14      0.316808  2 C  dxz        
+    33      0.297992  4 H  s                 35     -0.297993  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.106235D+00
-              MO Center= -2.3D-01, -5.9D-01, -7.9D-09, r^2= 2.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.105804D+00
+              MO Center= -2.3D-01, -5.8D-01, -6.7D-07, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.480169  2 C  s                 25     -1.431771  3 O  py         
-    23      1.256806  3 O  s                 24     -0.861214  3 O  px         
-     4     -0.814381  2 C  s                 38     -0.729707  6 H  s          
-    40     -0.729708  7 H  s                 19     -0.671744  3 O  s          
-     2     -0.649827  1 H  s                 21      0.498486  3 O  py         
+     8      2.496949  2 C  s                 25     -1.424997  3 O  py         
+    23      1.251514  3 O  s                 24     -0.863443  3 O  px         
+     4     -0.823783  2 C  s                 38     -0.728224  6 H  s          
+    40     -0.728221  7 H  s                 19     -0.670407  3 O  s          
+     2     -0.653482  1 H  s                 21      0.494894  3 O  py         
 
- Vector   28  Occ=0.000000D+00  E= 1.439183D+00
-              MO Center=  9.9D-03,  6.9D-02, -1.8D-07, r^2= 1.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.439131D+00
+              MO Center=  1.1D-02,  6.9D-02,  1.9D-08, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.215033  2 C  s                 23     -2.870500  3 O  s          
-    25     -1.026297  3 O  py                19      0.955384  3 O  s          
-     4     -0.896236  2 C  s                 10     -0.769685  2 C  py         
-    28      0.761053  3 O  dxy               13     -0.686051  2 C  dxy        
-    30      0.465240  3 O  dyy               34     -0.465226  4 H  s          
+     8      3.204540  2 C  s                 23     -2.857588  3 O  s          
+    25     -1.024408  3 O  py                19      0.950532  3 O  s          
+     4     -0.894173  2 C  s                 10     -0.769107  2 C  py         
+    28      0.763928  3 O  dxy               13     -0.690156  2 C  dxy        
+    30      0.464044  3 O  dyy               34     -0.463726  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.527522D+00
-              MO Center=  1.1D-01, -2.1D-01,  3.6D-07, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 1.525759D+00
+              MO Center=  1.1D-01, -2.1D-01,  5.9D-07, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.985856  3 O  dyz               16      0.938855  2 C  dyz        
-    29      0.809034  3 O  dxz               26      0.436357  3 O  pz         
-    14     -0.325101  2 C  dxz               37      0.169400  6 H  s          
-    39     -0.169395  7 H  s                 33     -0.118718  4 H  s          
-    35      0.118713  5 H  s                 38      0.112255  6 H  s          
+    31     -0.988087  3 O  dyz               16      0.939987  2 C  dyz        
+    29      0.802941  3 O  dxz               26      0.436318  3 O  pz         
+    14     -0.326356  2 C  dxz               37      0.168509  6 H  s          
+    39     -0.168502  7 H  s                 33     -0.118487  4 H  s          
+    35      0.118480  5 H  s                 38      0.112857  6 H  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.537985D+00
-              MO Center=  5.7D-02, -2.1D-01, -4.7D-07, r^2= 1.5D+00
+ Vector   30  Occ=0.000000D+00  E= 1.538199D+00
+              MO Center=  5.9D-02, -2.1D-01, -6.6D-07, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.655152  3 O  s                  8     -2.201904  2 C  s          
-    19     -0.915895  3 O  s                 13     -0.709808  2 C  dxy        
-    28      0.691265  3 O  dxy               25      0.686372  3 O  py         
-    32     -0.639874  3 O  dzz               10      0.585391  2 C  py         
-     4      0.547457  2 C  s                 30     -0.357642  3 O  dyy        
+    23      2.660071  3 O  s                  8     -2.206104  2 C  s          
+    19     -0.917431  3 O  s                 13     -0.706462  2 C  dxy        
+    25      0.690944  3 O  py                28      0.688845  3 O  dxy        
+    32     -0.643075  3 O  dzz               10      0.588372  2 C  py         
+     4      0.548201  2 C  s                 30     -0.357587  3 O  dyy        
 
- Vector   31  Occ=0.000000D+00  E= 1.945841D+00
-              MO Center= -4.6D-02,  3.3D-03,  2.7D-08, r^2= 1.3D+00
+ Vector   31  Occ=0.000000D+00  E= 1.944613D+00
+              MO Center= -4.5D-02,  2.1D-03,  9.9D-08, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.050746  3 O  s                  8     -1.158221  2 C  s          
-    19     -0.882824  3 O  s                 27     -0.770810  3 O  dxx        
-    24     -0.562071  3 O  px                12     -0.523329  2 C  dxx        
-     1      0.475237  1 H  s                  9      0.466379  2 C  px         
-    25      0.437073  3 O  py                37     -0.425820  6 H  s          
+    23      2.063170  3 O  s                  8     -1.166670  2 C  s          
+    19     -0.887171  3 O  s                 27     -0.771198  3 O  dxx        
+    24     -0.564042  3 O  px                12     -0.520700  2 C  dxx        
+     1      0.474352  1 H  s                  9      0.463947  2 C  px         
+    25      0.443668  3 O  py                37     -0.426752  6 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.045161D+00
-              MO Center=  7.4D-02,  2.1D-01,  1.6D-08, r^2= 1.4D+00
+ Vector   32  Occ=0.000000D+00  E= 2.045309D+00
+              MO Center=  7.4D-02,  2.1D-01,  1.0D-07, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.939626  3 O  s                 17      0.685700  2 C  dzz        
-    15     -0.616888  2 C  dyy               24     -0.570549  3 O  px         
-     9      0.523501  2 C  px                13     -0.497048  2 C  dxy        
-    30     -0.469548  3 O  dyy               32      0.440454  3 O  dzz        
-    37     -0.420015  6 H  s                 39     -0.420016  7 H  s          
+    23      0.953831  3 O  s                 17      0.685695  2 C  dzz        
+    15     -0.618501  2 C  dyy               24     -0.573031  3 O  px         
+     9      0.522934  2 C  px                13     -0.495655  2 C  dxy        
+    30     -0.471764  3 O  dyy               32      0.439768  3 O  dzz        
+    37     -0.422680  6 H  s                 39     -0.422683  7 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.079845D+00
-              MO Center=  2.0D-02,  2.2D-01, -1.6D-07, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.082282D+00
+              MO Center=  2.2D-02,  2.2D-01, -1.8D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.085373  2 C  dxz               16     -1.040498  2 C  dyz        
-    26     -0.889426  3 O  pz                29      0.829744  3 O  dxz        
-    11      0.796851  2 C  pz                31     -0.771567  3 O  dyz        
-    37     -0.337227  6 H  s                 39      0.337226  7 H  s          
-    33     -0.322537  4 H  s                 35      0.322537  5 H  s          
+    14      1.087893  2 C  dxz               16     -1.039380  2 C  dyz        
+    26     -0.884123  3 O  pz                29      0.824672  3 O  dxz        
+    11      0.795250  2 C  pz                31     -0.780253  3 O  dyz        
+    37     -0.334494  6 H  s                 39      0.334490  7 H  s          
+    33     -0.323967  4 H  s                 35      0.323964  5 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.252172D+00
-              MO Center=  1.6D-02, -7.0D-02,  1.4D-08, r^2= 1.5D+00
+ Vector   34  Occ=0.000000D+00  E= 2.250352D+00
+              MO Center=  1.7D-02, -7.0D-02, -1.9D-07, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.765375  3 O  s                 28      1.005216  3 O  dxy        
-     8     -0.950618  2 C  s                 12      0.725064  2 C  dxx        
-    27     -0.598163  3 O  dxx               19     -0.550849  3 O  s          
-    37     -0.541485  6 H  s                 39     -0.541485  7 H  s          
-    17     -0.480997  2 C  dzz                1     -0.478373  1 H  s          
+    23      1.768389  3 O  s                 28      1.009916  3 O  dxy        
+     8     -0.957233  2 C  s                 12      0.724734  2 C  dxx        
+    27     -0.595916  3 O  dxx               19     -0.552103  3 O  s          
+    37     -0.539640  6 H  s                 39     -0.539640  7 H  s          
+    17     -0.479850  2 C  dzz                1     -0.476255  1 H  s          
 
- Vector   35  Occ=0.000000D+00  E= 2.284456D+00
-              MO Center=  1.1D-01,  7.0D-01,  2.5D-07, r^2= 1.1D+00
+ Vector   35  Occ=0.000000D+00  E= 2.282872D+00
+              MO Center=  1.1D-01,  6.9D-01,  5.1D-07, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.491460  2 C  dxz               16      1.201597  2 C  dyz        
-    33     -0.642042  4 H  s                 35      0.642040  5 H  s          
-    31      0.541301  3 O  dyz               11      0.336465  2 C  pz         
-    29     -0.233714  3 O  dxz                7      0.139489  2 C  pz         
-    34      0.111249  4 H  s                 36     -0.111249  5 H  s          
+    14      1.487354  2 C  dxz               16      1.203041  2 C  dyz        
+    33     -0.640307  4 H  s                 35      0.640304  5 H  s          
+    31      0.554385  3 O  dyz               11      0.337151  2 C  pz         
+    29     -0.219567  3 O  dxz                7      0.138137  2 C  pz         
+    34      0.110367  4 H  s                 36     -0.110367  5 H  s          
 
- Vector   36  Occ=0.000000D+00  E= 2.307163D+00
-              MO Center=  2.3D-02,  3.9D-01, -2.6D-07, r^2= 1.3D+00
+ Vector   36  Occ=0.000000D+00  E= 2.305530D+00
+              MO Center=  2.3D-02,  3.9D-01, -4.1D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.435341  2 C  dxy               28      1.084891  3 O  dxy        
-     1      0.588158  1 H  s                 23      0.555870  3 O  s          
-    17      0.534556  2 C  dzz               12     -0.448813  2 C  dxx        
-     8     -0.380518  2 C  s                 33     -0.254982  4 H  s          
-    35     -0.254985  5 H  s                 37     -0.197313  6 H  s          
+    13      1.433949  2 C  dxy               28      1.080737  3 O  dxy        
+     1      0.589038  1 H  s                 23      0.544939  3 O  s          
+    17      0.535803  2 C  dzz               12     -0.453298  2 C  dxx        
+     8     -0.376620  2 C  s                 33     -0.255019  4 H  s          
+    35     -0.255024  5 H  s                 37     -0.193459  6 H  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.520189D+00
-              MO Center=  1.7D-02, -7.2D-01,  3.1D-08, r^2= 9.6D-01
+ Vector   37  Occ=0.000000D+00  E= 2.519118D+00
+              MO Center=  1.9D-02, -7.2D-01,  1.2D-07, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.605798  3 O  dxz               31      1.437964  3 O  dyz        
-    37     -0.925261  6 H  s                 39      0.925260  7 H  s          
-    26     -0.880156  3 O  pz                14     -0.303300  2 C  dxz        
-    16      0.158049  2 C  dyz               11      0.152026  2 C  pz         
-    38      0.074663  6 H  s                 40     -0.074663  7 H  s          
+    29      1.616261  3 O  dxz               31      1.422960  3 O  dyz        
+    37     -0.925077  6 H  s                 39      0.925078  7 H  s          
+    26     -0.881956  3 O  pz                14     -0.313162  2 C  dxz        
+    11      0.149571  2 C  pz                16      0.143478  2 C  dyz        
+    38      0.074049  6 H  s                 40     -0.074049  7 H  s          
 
  Vector   38  Occ=0.000000D+00  E= 2.715493D+00
-              MO Center=  5.2D-02, -5.0D-02, -5.6D-08, r^2= 1.5D+00
+              MO Center=  5.3D-02, -5.1D-02, -7.8D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.982955  3 O  s                  8     -1.796268  2 C  s          
-    25      1.551598  3 O  py                30      0.996690  3 O  dyy        
-    15     -0.941186  2 C  dyy               10      0.879922  2 C  py         
-    32     -0.810538  3 O  dzz                6      0.694507  2 C  py         
-    27     -0.595548  3 O  dxx               17      0.553325  2 C  dzz        
+    23      1.980307  3 O  s                  8     -1.794294  2 C  s          
+    25      1.548469  3 O  py                30      0.996626  3 O  dyy        
+    15     -0.940831  2 C  dyy               10      0.879023  2 C  py         
+    32     -0.810521  3 O  dzz                6      0.693209  2 C  py         
+    27     -0.595746  3 O  dxx               17      0.553132  2 C  dzz        
 
- Vector   39  Occ=0.000000D+00  E= 3.692364D+00
-              MO Center=  5.7D-02, -6.7D-01, -4.4D-09, r^2= 1.2D+00
+ Vector   39  Occ=0.000000D+00  E= 3.691482D+00
+              MO Center=  5.9D-02, -6.7D-01,  1.1D-08, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      4.919698  3 O  s                 27     -1.785357  3 O  dxx        
-    32     -1.725574  3 O  dzz               30     -1.583092  3 O  dyy        
-     8     -0.891218  2 C  s                  4      0.687456  2 C  s          
-    18     -0.511988  3 O  s                 38     -0.498362  6 H  s          
-    40     -0.498362  7 H  s                 10      0.478544  2 C  py         
+    23      4.920041  3 O  s                 27     -1.785395  3 O  dxx        
+    32     -1.725099  3 O  dzz               30     -1.583263  3 O  dyy        
+     8     -0.891774  2 C  s                  4      0.687071  2 C  s          
+    18     -0.512004  3 O  s                 38     -0.498210  6 H  s          
+    40     -0.498210  7 H  s                 10      0.478497  2 C  py         
 
- Vector   40  Occ=0.000000D+00  E= 4.227242D+00
-              MO Center=  4.6D-02,  7.2D-01, -4.7D-08, r^2= 9.5D-01
+ Vector   40  Occ=0.000000D+00  E= 4.226596D+00
+              MO Center=  4.6D-02,  7.2D-01, -4.6D-08, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      2.864855  2 C  s                  8      2.413749  2 C  s          
-    15     -2.003482  2 C  dyy               12     -1.825027  2 C  dxx        
-    17     -1.818097  2 C  dzz               23     -1.233651  3 O  s          
-    30      0.673354  3 O  dyy               34     -0.539907  4 H  s          
-    36     -0.539907  5 H  s                  2     -0.526058  1 H  s          
+     4      2.865080  2 C  s                  8      2.413040  2 C  s          
+    15     -2.002888  2 C  dyy               12     -1.825105  2 C  dxx        
+    17     -1.818105  2 C  dzz               23     -1.232801  3 O  s          
+    30      0.672664  3 O  dyy               34     -0.539499  4 H  s          
+    36     -0.539499  5 H  s                  2     -0.525285  1 H  s          
 
 
  center of mass
  --------------
- x =   0.05673705 y =  -0.06494666 z =  -0.00000003
+ x =   0.05830653 y =  -0.06536378 z =  -0.00000002
 
  moments of inertia (a.u.)
  ------------------
-          85.163617976844          -2.278900206564           0.000000008052
-          -2.278900206564          17.387175055561           0.000002361910
-           0.000000008052           0.000002361910          81.968270557556
+          85.137539152811          -2.202987702330          -0.000000011759
+          -2.202987702330          17.421099507465           0.000004184993
+          -0.000000011759           0.000004184993          81.953775826883
 
      Multipole analysis of the density
      ---------------------------------
@@ -5766,16 +5818,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -9.000000     -9.000000     19.000000
 
-     1   1 0 0     -0.730342     -0.567353     -0.567353      0.404363
-     1   0 1 0     -0.774757     -0.329507     -0.329507     -0.115744
+     1   1 0 0     -0.731865     -0.580228     -0.580228      0.428592
+     1   0 1 0     -0.770469     -0.324160     -0.324160     -0.122148
      1   0 0 1      0.000000      0.000000      0.000000     -0.000000
 
-     2   2 0 0     -8.428327     -7.707570     -7.707570      6.986814
-     2   1 1 0      1.833570     -0.454311     -0.454311      2.742192
+     2   2 0 0     -8.422091     -7.715270     -7.715270      7.008448
+     2   1 1 0      1.833499     -0.434064     -0.434064      2.701628
      2   1 0 1      0.000000      0.000000      0.000000     -0.000000
-     2   0 2 0     -4.609429    -26.297571    -26.297571     47.985712
-     2   0 1 1     -0.000000      0.000001      0.000001     -0.000002
-     2   0 0 2     -6.191307     -8.201332     -8.201332     10.211357
+     2   0 2 0     -4.632085    -26.285451    -26.285451     47.938817
+     2   0 1 1     -0.000000      0.000001      0.000001     -0.000003
+     2   0 0 2     -6.187857     -8.205149     -8.205149     10.222441
 
 
  Parallel integral file used       9 records with       0 large values
@@ -5792,7 +5844,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -5832,7 +5884,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -5854,94 +5906,94 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   wavefunction    = closed shell
 
 nuclear repulsion gradient  
-     1.776656    -0.979899     0.000000
-    -0.013171    -5.672706     0.000000
-    -2.123980     5.690164    -0.000000
-    -0.937997    -0.918340    -1.562879
-    -0.937997    -0.918340     1.562879
-     1.118245     1.399560     2.159317
-     1.118245     1.399560    -2.159317
+     1.776246    -0.976522     0.000000
+    -0.005746    -5.676935     0.000000
+    -2.142542     5.700794    -0.000001
+    -0.937248    -0.917179    -1.562343
+    -0.937248    -0.917180     1.562342
+     1.123269     1.393511     2.158420
+     1.123268     1.393511    -2.158420
 
 weighted density gradient  
-     0.171306    -0.061274    -0.000000
-     0.018504    -0.018386    -0.000000
-    -0.256132    -0.032848     0.000000
-    -0.091528    -0.054930    -0.153759
-    -0.091528    -0.054930     0.153759
-     0.124689     0.111184     0.225200
-     0.124689     0.111184    -0.225200
+     0.171454    -0.060973    -0.000000
+     0.019002    -0.018772     0.000000
+    -0.257773    -0.031471    -0.000000
+    -0.091646    -0.054603    -0.153928
+    -0.091645    -0.054603     0.153928
+     0.125304     0.110211     0.225134
+     0.125304     0.110211    -0.225134
 
 kinetic energy gradient  
-    -4.555383     2.251096     0.000001
-    -0.102905    10.066836     0.000002
-     5.064585   -10.617162    -0.000003
-     2.410158     2.112651     4.040578
-     2.410157     2.112653    -4.040578
-    -2.613307    -2.963037    -5.017259
-    -2.613306    -2.963038     5.017259
+    -4.557838     2.242325     0.000001
+    -0.123166    10.076930    -0.000004
+     5.111185   -10.642691     0.000002
+     2.410812     2.105938     4.042445
+     2.410812     2.105939    -4.042444
+    -2.625903    -2.944220    -5.015872
+    -2.625902    -2.944221     5.015872
 
 2-electron gradient  
-     2.654923    -1.229682    -0.000001
-     0.103795    -4.410546    -0.000002
-    -2.708989     5.016454     0.000003
-    -1.408401    -1.156856    -2.368221
-    -1.408400    -1.156858     2.368221
-     1.383536     1.468743     2.671178
-     1.383536     1.468744    -2.671178
+     2.657106    -1.224419    -0.000001
+     0.116060    -4.416385     0.000003
+    -2.735159     5.030049    -0.000001
+    -1.409465    -1.151708    -2.370112
+    -1.409465    -1.151709     2.370111
+     1.390462     1.457085     2.670528
+     1.390461     1.457086    -2.670527
 
 DFT CD+XC gradient
-    -0.100651     0.036595     0.000000
-    -0.004211    -0.016928     0.000000
-     0.100543     0.012408    -0.000000
-     0.052865     0.032846     0.089007
-     0.052865     0.032846    -0.089007
-    -0.050705    -0.048884    -0.097839
-    -0.050705    -0.048884     0.097839
+    -0.100706     0.036396     0.000000
+    -0.004439    -0.016610    -0.000000
+     0.101233     0.011812     0.000000
+     0.052905     0.032653     0.089054
+     0.052905     0.032653    -0.089054
+    -0.050950    -0.048452    -0.097791
+    -0.050950    -0.048452     0.097791
 
 nuclear-cosmo charge gradient  
-    -0.051068     0.045051     0.000000
-     0.029015     0.135047    -0.000000
-     0.126790     0.022364    -0.000000
-     0.037848     0.039459     0.048793
-     0.037848     0.039459    -0.048793
-    -0.090216    -0.140689    -0.187494
-    -0.090216    -0.140689     0.187494
+    -0.051565     0.044776    -0.000000
+     0.030897     0.136042    -0.000000
+     0.127466     0.024177    -0.000000
+     0.038542     0.039358     0.050008
+     0.038542     0.039358    -0.050008
+    -0.091941    -0.141855    -0.188441
+    -0.091941    -0.141855     0.188441
 
 electron-cosmo charge gradient  
-     0.102959    -0.059728    -0.000000
-    -0.029832    -0.084043    -0.000000
-    -0.203697    -0.090588     0.000000
-    -0.061754    -0.053182    -0.092483
-    -0.061754    -0.053182     0.092483
-     0.127039     0.170362     0.241678
-     0.127039     0.170362    -0.241678
+     0.103530    -0.059255    -0.000000
+    -0.031427    -0.084221     0.000000
+    -0.204382    -0.091917    -0.000000
+    -0.062503    -0.052781    -0.093740
+    -0.062502    -0.052781     0.093740
+     0.128642     0.170477     0.242317
+     0.128642     0.170477    -0.242317
 
 cosmo charge-cosmo charge gradient  
-     0.001131    -0.001276     0.000000
-    -0.000426    -0.002944     0.000000
-    -0.000602     0.000118     0.000000
-    -0.000951    -0.000951    -0.000911
-    -0.000951    -0.000951     0.000911
-     0.000900     0.003003     0.005466
-     0.000900     0.003003    -0.005466
+     0.001273    -0.001313     0.000000
+    -0.000386    -0.003626     0.000000
+    -0.000863     0.000120     0.000000
+    -0.001025    -0.000969    -0.001003
+    -0.001025    -0.000969     0.001003
+     0.001013     0.003379     0.006160
+     0.001013     0.003379    -0.006160
 
 cosmo SMD gradient  
-     0.000015    -0.000158     0.000000
-     0.000120     0.001442    -0.000000
-    -0.000232     0.000285     0.000000
-     0.000014    -0.000311     0.000053
-     0.000014    -0.000311    -0.000053
-     0.000035    -0.000474    -0.000223
-     0.000035    -0.000474     0.000223
+     0.000013    -0.000159     0.000000
+     0.000121     0.001447    -0.000000
+    -0.000235     0.000286     0.000000
+     0.000015    -0.000313     0.000055
+     0.000015    -0.000313    -0.000055
+     0.000036    -0.000474    -0.000223
+     0.000036    -0.000474     0.000223
 
 total DFT gradient
-    -0.000111     0.000725     0.000000
-     0.000889    -0.002228     0.000000
-    -0.001714     0.001194    -0.000000
-     0.000253     0.000387     0.000178
-     0.000253     0.000387    -0.000178
-     0.000215    -0.000232     0.000022
-     0.000215    -0.000232    -0.000022
+    -0.000486     0.000857     0.000000
+     0.000915    -0.002131     0.000000
+    -0.001070     0.001159    -0.000000
+     0.000389     0.000396     0.000437
+     0.000389     0.000396    -0.000437
+    -0.000069    -0.000338     0.000233
+    -0.000069    -0.000338    -0.000233
 
 
 
@@ -5949,26 +6001,27 @@ total DFT gradient
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 H      -1.867054   2.093872  -0.000000   -0.000111   0.000725   0.000000
-   2 C       0.081966   1.444176  -0.000000    0.000889  -0.002228   0.000000
-   3 O       0.123391  -1.339591  -0.000000   -0.001714   0.001194  -0.000000
-   4 H       1.090002   2.005343   1.697439    0.000253   0.000387   0.000178
-   5 H       1.090002   2.005343  -1.697439    0.000253   0.000387  -0.000178
-   6 H      -0.693757  -2.084314  -1.491435    0.000215  -0.000232   0.000022
-   7 H      -0.693757  -2.084314   1.491435    0.000215  -0.000232  -0.000022
+   1 H      -1.869461   2.090656  -0.000000   -0.000486   0.000857   0.000000
+   2 C       0.081870   1.443940  -0.000000    0.000915  -0.002131   0.000000
+   3 O       0.126921  -1.340337   0.000000   -0.001070   0.001159  -0.000000
+   4 H       1.090597   2.003638   1.698586    0.000389   0.000396   0.000437
+   5 H       1.090597   2.003638  -1.698586    0.000389   0.000396  -0.000437
+   6 H      -0.694865  -2.080510  -1.491987   -0.000069  -0.000338   0.000233
+   7 H      -0.694865  -2.080510   1.491987   -0.000069  -0.000338  -0.000233
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.18   |       0.31   |
+                 |  CPU   |       0.02   |       0.28   |
                  ----------------------------------------
-                 |  WALL  |       0.18   |       0.31   |
+                 |  WALL  |       0.02   |       0.28   |
                  ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3    -116.08115222 -4.8D-05  0.00063  0.00027  0.00550  0.01142     32.6
-                                              ok                    
+@    3    -116.08098368 -4.8D-05  0.00088  0.00033  0.00576  0.01376     29.2
+                                                                    
 
 
 
@@ -5979,28 +6032,36 @@ total DFT gradient
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.08717    0.00047
-    2 Stretch                  2     3                       1.47327   -0.00063
-    3 Stretch                  2     4                       1.08608    0.00032
-    4 Stretch                  2     5                       1.08608    0.00032
-    5 Stretch                  3     6                       0.98244   -0.00012
-    6 Stretch                  3     7                       0.98244   -0.00012
-    7 Bend                     1     2     3               109.28810    0.00020
-    8 Bend                     1     2     4               112.30138   -0.00025
-    9 Bend                     1     2     5               112.30138   -0.00025
-   10 Bend                     2     3     6               113.23744    0.00031
-   11 Bend                     2     3     7               113.23744    0.00031
-   12 Bend                     3     2     4               105.43124    0.00030
-   13 Bend                     3     2     5               105.43125    0.00030
-   14 Bend                     4     2     5               111.59395   -0.00022
-   15 Bend                     6     3     7               106.90116   -0.00012
-   16 Torsion                  1     2     3     6          60.95821    0.00016
-   17 Torsion                  1     2     3     7         -60.95822   -0.00016
-   18 Torsion                  4     2     3     6        -178.13240    0.00014
-   19 Torsion                  4     2     3     7          59.95117   -0.00017
-   20 Torsion                  5     2     3     6         -59.95118    0.00017
-   21 Torsion                  5     2     3     7         178.13238   -0.00014
-
+    1 Stretch                  1     2                       1.08783    0.00088
+    2 Stretch                  2     3                       1.47357   -0.00038
+    3 Stretch                  2     4                       1.08655    0.00060
+    4 Stretch                  2     5                       1.08655    0.00060
+    5 Stretch                  3     6                       0.98279   -0.00012
+    6 Stretch                  3     7                       0.98279   -0.00012
+    7 Bend                     1     2     3               109.26339    0.00021
+    8 Bend                     1     2     4               112.36934   -0.00023
+    9 Bend                     1     2     5               112.36933   -0.00023
+   10 Bend                     2     3     6               113.03729    0.00034
+   11 Bend                     2     3     7               113.03730    0.00034
+   12 Bend                     3     2     4               105.34335    0.00025
+   13 Bend                     3     2     5               105.34337    0.00025
+   14 Bend                     4     2     5               111.63500   -0.00018
+   15 Bend                     6     3     7               106.90250   -0.00026
+   16 Torsion                  1     2     3     6          60.80556    0.00009
+   17 Torsion                  1     2     3     7         -60.80557   -0.00009
+   18 Torsion                  4     2     3     6        -178.26795    0.00007
+   19 Torsion                  4     2     3     7          60.12091   -0.00010
+   20 Torsion                  5     2     3     6         -60.12093    0.00010
+   21 Torsion                  5     2     3     7         178.26794   -0.00007
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
                                  NWChem DFT Module
                                  -----------------
@@ -6034,33 +6095,18 @@ total DFT gradient
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -1.86791707    2.08883208   -0.00000004     1.200
-     2    0.08259794    1.44595930    0.00000003     1.850
-     3    0.12969424   -1.34117585   -0.00000001     1.520
-     4    1.09002268    2.00463751    1.69800350     1.200
-     5    1.09002282    2.00463729   -1.69800341     1.200
-     6   -0.69681342   -2.08118775   -1.48962292     1.200
-     7   -0.69681312   -2.08118780    1.48962285     1.200
+     1   -1.86977507    2.08536704   -0.00000008     1.200
+     2    0.08199980    1.44583243   -0.00000000     1.850
+     3    0.13137239   -1.34156725   -0.00000001     1.520
+     4    1.09035384    2.00189742    1.69851864     1.200
+     5    1.09035395    2.00189747   -1.69851855     1.200
+     6   -0.69675556   -2.07645620   -1.49179934     1.200
+     7   -0.69675528   -2.07645613    1.49179935     1.200
  number of segments per atom =        128
  number of   points per atom =        128
  atom (   nspa,  nppa )
@@ -6073,13 +6119,28 @@ total DFT gradient
     6 (     72,     0 )       0
     7 (     72,     0 )       0
  number of -cosmo- surface points =      416
- molecular surface =     65.233 angstrom**2
- molecular volume  =     31.341 angstrom**3
+ molecular surface =     65.174 angstrom**2
+ molecular volume  =     31.308 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
- G(SMD-CDS) energy (kcal/mol)  =     3.232
- SMD-CDS SASA (angstrom**2)    =    89.789
+ G(SMD-CDS) energy (kcal/mol)  =     3.230
+ SMD-CDS SASA (angstrom**2)    =    89.781
 
   Caching 1-el integrals 
 
@@ -6094,7 +6155,7 @@ total DFT gradient
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -6134,7 +6195,7 @@ total DFT gradient
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -6150,16 +6211,16 @@ total DFT gradient
 
 
 
-   Time after variat. SCF:     32.6
-   Time prior to 1st pass:     32.6
+   Time after variat. SCF:     29.3
+   Time prior to 1st pass:     29.3
 
  Integral file          = ./CH3OH2pWat_SMD_M062X_opt_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   = 143629
+ Max. records in memory =      5        Max. records in file   = 120028
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
- #quartets = 3.198D+04 #integrals = 2.886D+05 #direct =  0.0% #cached =100.0%
+ #quartets = 3.198D+04 #integrals = 2.884D+05 #direct =  0.0% #cached =100.0%
 
 
 File balance: exchanges=     0  moved=     0  time=   0.0
@@ -6167,49 +6228,49 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./CH3OH2pWat_SMD_M062X_opt_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     14        Max. recs in file   =    765967
+ Max. records in memory =     14        Max. recs in file   =    640101
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667244
+           Heap Space remaining (MW):       12.60            12601708
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.9506463587 -1.62D+02  3.65D-03  9.87D-03    32.9
- d= 0,ls=0.0,diis     2   -115.9527052475 -2.06D-03  5.05D-04  6.46D-04    33.1
- d= 0,ls=0.0,diis     3   -115.9527881746 -8.29D-05  1.68D-04  2.81D-05    33.3
- d= 0,ls=0.0,diis     4   -115.9527921843 -4.01D-06  3.77D-05  8.26D-06    33.5
- d= 0,ls=0.0,diis     5   -115.9527928929 -7.09D-07  1.30D-05  8.24D-07    33.6
- d= 0,ls=0.0,diis     6   -115.9527929759 -8.30D-08  2.42D-06  1.46D-08    33.8
+ d= 0,ls=0.0,diis     1   -115.9506974353 -1.62D+02  3.60D-03  9.56D-03    29.7
+ d= 0,ls=0.0,diis     2   -115.9527076865 -2.01D-03  4.97D-04  6.27D-04    29.9
+ d= 0,ls=0.0,diis     3   -115.9527880173 -8.03D-05  1.66D-04  2.72D-05    30.2
+ d= 0,ls=0.0,diis     4   -115.9527919313 -3.91D-06  3.69D-05  7.75D-06    30.4
+ d= 0,ls=0.0,diis     5   -115.9527925986 -6.67D-07  1.27D-05  8.04D-07    30.7
+ d= 0,ls=0.0,diis     6   -115.9527926785 -7.99D-08  2.46D-06  1.84D-08    30.9
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667244
+           Heap Space remaining (MW):       12.60            12601708
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -116.0794997019 -1.27D-01  3.10D-03  6.85D-03    34.3
- d= 0,ls=0.0,diis     2   -116.0811020843 -1.60D-03  6.82D-04  3.63D-04    34.7
- d= 0,ls=0.0,diis     3   -116.0811756142 -7.35D-05  2.26D-04  3.43D-05    35.1
- d= 0,ls=0.0,diis     4   -116.0811755424  7.18D-08  4.46D-05  1.07D-05    35.6
- d= 0,ls=0.0,diis     5   -116.0811772021 -1.66D-06  1.36D-05  4.85D-07    36.0
- d= 0,ls=0.0,diis     6   -116.0811772090 -6.93D-09  3.06D-06  5.64D-08    36.5
+ d= 0,ls=0.0,diis     1   -116.0793631814 -1.27D-01  3.07D-03  6.73D-03    31.2
+ d= 0,ls=0.0,diis     2   -116.0809314254 -1.57D-03  6.72D-04  3.54D-04    31.5
+ d= 0,ls=0.0,diis     3   -116.0810018737 -7.04D-05  2.23D-04  3.20D-05    31.9
+ d= 0,ls=0.0,diis     4   -116.0810014527  4.21D-07  4.25D-05  9.64D-06    32.2
+ d= 0,ls=0.0,diis     5   -116.0810029194 -1.47D-06  1.33D-05  4.89D-07    32.5
+ d= 0,ls=0.0,diis     6   -116.0810028816  3.78D-08  2.90D-06  5.01D-08    32.8
 
 
-         Total DFT energy =     -116.081177209020
-      One electron energy =     -238.742427027873
-           Coulomb energy =       96.362317102595
-    Exchange-Corr. energy =      -15.503535663884
- Nuclear repulsion energy =       46.287443306501
+         Total DFT energy =     -116.081002881586
+      One electron energy =     -238.753909230802
+           Coulomb energy =       96.365548084682
+    Exchange-Corr. energy =      -15.503465582079
+ Nuclear repulsion energy =       46.289058012816
 
-             COSMO energy =       -4.484974926359
+             COSMO energy =       -4.478234166203
 
- Numeric. integr. density =       18.000000988334
+ Numeric. integr. density =       18.000001020805
 
-     Total iterative time =      3.9s
+     Total iterative time =      3.5s
 
 
                                 COSMO-SMD solvation results
@@ -6217,420 +6278,420 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952792975910
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950735747349
-                               delta internal energy  =         0.002057228561 (    1.29 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086326939945
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135591192596 (  -85.08 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -116.081177209020
-                       G(SMD-CDS) energy contribution =         0.005149730925 (    3.23 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.128384233111 (  -80.56 kcal/mol)
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952792678524
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950775636811
+                               delta internal energy  =         0.002017041713 (    1.27 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086150660745
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135375023934 (  -84.95 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -116.081002881586
+                       G(SMD-CDS) energy contribution =         0.005147779159 (    3.23 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.128210203062 (  -80.45 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.978487D+01
-              MO Center=  6.9D-02, -7.1D-01, -6.2D-09, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.978525D+01
+              MO Center=  6.9D-02, -7.1D-01, -7.6D-09, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.993939  3 O  s          
+    18      0.993940  3 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.062668D+01
-              MO Center=  4.4D-02,  7.7D-01,  1.4D-08, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.062683D+01
+              MO Center=  4.3D-02,  7.6D-01, -2.0D-09, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.993987  2 C  s                  4      0.041107  2 C  s          
+     3      0.993987  2 C  s                  4      0.041111  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.280115D+00
-              MO Center= -3.6D-02, -6.6D-01,  2.3D-08, r^2= 5.6D-01
+ Vector    3  Occ=2.000000D+00  E=-1.280516D+00
+              MO Center= -3.6D-02, -6.6D-01,  2.0D-08, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.482003  3 O  s                 23      0.437407  3 O  s          
-    18     -0.209307  3 O  s                 37      0.105345  6 H  s          
-    39      0.105345  7 H  s                  4      0.088179  2 C  s          
-     6     -0.075220  2 C  py                20     -0.071100  3 O  px         
-     3     -0.048590  2 C  s                 24     -0.035613  3 O  px         
+    19      0.481873  3 O  s                 23      0.437598  3 O  s          
+    18     -0.209290  3 O  s                 37      0.105257  6 H  s          
+    39      0.105257  7 H  s                  4      0.088181  2 C  s          
+     6     -0.075256  2 C  py                20     -0.071303  3 O  px         
+     3     -0.048619  2 C  s                 24     -0.035879  3 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-8.453510D-01
-              MO Center=  4.3D-02,  3.1D-01, -3.4D-08, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.453601D-01
+              MO Center=  4.3D-02,  3.1D-01, -1.3D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.353832  2 C  s                  8      0.306813  2 C  s          
-    21      0.292899  3 O  py                 3     -0.177786  2 C  s          
-    25      0.160774  3 O  py                33      0.118930  4 H  s          
-    35      0.118930  5 H  s                  1      0.111299  1 H  s          
-    23     -0.104490  3 O  s                 19     -0.086671  3 O  s          
+     4      0.353871  2 C  s                  8      0.307313  2 C  s          
+    21      0.292600  3 O  py                 3     -0.177836  2 C  s          
+    25      0.160695  3 O  py                33      0.118987  4 H  s          
+    35      0.118987  5 H  s                  1      0.111336  1 H  s          
+    23     -0.105090  3 O  s                 19     -0.087124  3 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-7.258622D-01
-              MO Center= -4.6D-02, -7.1D-01, -1.6D-08, r^2= 8.5D-01
+ Vector    5  Occ=2.000000D+00  E=-7.265674D-01
+              MO Center= -4.5D-02, -7.1D-01, -8.8D-09, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.538634  3 O  pz                26      0.317999  3 O  pz         
-    37     -0.201453  6 H  s                 39      0.201453  7 H  s          
-     7      0.115194  2 C  pz                29     -0.057300  3 O  dxz        
-    11      0.049098  2 C  pz                33      0.041421  4 H  s          
-    35     -0.041421  5 H  s                 38     -0.040760  6 H  s          
+    22      0.538466  3 O  pz                26      0.317956  3 O  pz         
+    37     -0.201520  6 H  s                 39      0.201520  7 H  s          
+     7      0.115077  2 C  pz                29     -0.057530  3 O  dxz        
+    11      0.049286  2 C  pz                33      0.041375  4 H  s          
+    35     -0.041375  5 H  s                 38     -0.040650  6 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-6.324311D-01
-              MO Center= -8.6D-02,  8.4D-02,  3.8D-08, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-6.323542D-01
+              MO Center= -8.7D-02,  8.1D-02, -9.6D-10, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.331963  3 O  py                20      0.319687  3 O  px         
-     6     -0.260117  2 C  py                25      0.207653  3 O  py         
-    24      0.204348  3 O  px                 8     -0.203276  2 C  s          
-    23      0.160489  3 O  s                  1     -0.158569  1 H  s          
-     5      0.131123  2 C  px                 4     -0.128028  2 C  s          
+    21      0.330307  3 O  py                20      0.321976  3 O  px         
+     6     -0.258743  2 C  py                24      0.205994  3 O  px         
+    25      0.206760  3 O  py                 8     -0.202734  2 C  s          
+    23      0.160586  3 O  s                  1     -0.158949  1 H  s          
+     5      0.132914  2 C  px                 4     -0.127596  2 C  s          
 
- Vector    7  Occ=2.000000D+00  E=-5.768222D-01
-              MO Center=  1.7D-01, -3.9D-02,  2.7D-08, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-5.770688D-01
+              MO Center=  1.7D-01, -3.9D-02, -1.4D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.369754  3 O  px                21     -0.322882  3 O  py         
-     5      0.260985  2 C  px                24      0.252040  3 O  px         
-    25     -0.216418  3 O  py                 6      0.192755  2 C  py         
-     9      0.125148  2 C  px                33      0.120531  4 H  s          
-    35      0.120530  5 H  s                  8      0.095900  2 C  s          
+    20      0.367746  3 O  px                21     -0.325209  3 O  py         
+     5      0.259747  2 C  px                24      0.250770  3 O  px         
+    25     -0.218009  3 O  py                 6      0.194523  2 C  py         
+     9      0.124766  2 C  px                33      0.120839  4 H  s          
+    35      0.120839  5 H  s                  8      0.097237  2 C  s          
 
- Vector    8  Occ=2.000000D+00  E=-4.972100D-01
-              MO Center=  2.6D-01,  7.9D-01,  6.0D-08, r^2= 1.3D+00
+ Vector    8  Occ=2.000000D+00  E=-4.974365D-01
+              MO Center=  2.6D-01,  7.9D-01,  1.1D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.468540  2 C  pz                33      0.236117  4 H  s          
-    35     -0.236117  5 H  s                 11      0.232895  2 C  pz         
-    22     -0.152702  3 O  pz                34      0.152115  4 H  s          
-    36     -0.152115  5 H  s                 26     -0.098688  3 O  pz         
-    37      0.076163  6 H  s                 39     -0.076163  7 H  s          
+     7      0.468570  2 C  pz                33      0.236104  4 H  s          
+    35     -0.236104  5 H  s                 11      0.233229  2 C  pz         
+    22     -0.152766  3 O  pz                34      0.151797  4 H  s          
+    36     -0.151797  5 H  s                 26     -0.098645  3 O  pz         
+    37      0.076189  6 H  s                 39     -0.076189  7 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.627490D-01
-              MO Center= -1.0D-01,  3.4D-01, -9.0D-08, r^2= 1.7D+00
+ Vector    9  Occ=2.000000D+00  E=-4.631338D-01
+              MO Center= -1.0D-01,  3.4D-01, -1.1D-07, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20     -0.398370  3 O  px                 5      0.383194  2 C  px         
-    24     -0.300602  3 O  px                 1     -0.246655  1 H  s          
-     9      0.186638  2 C  px                 2     -0.175629  1 H  s          
-    23     -0.123189  3 O  s                 33      0.114557  4 H  s          
-    35      0.114558  5 H  s                 21      0.099405  3 O  py         
+    20     -0.398090  3 O  px                 5      0.383432  2 C  px         
+    24     -0.300298  3 O  px                 1     -0.246688  1 H  s          
+     9      0.186839  2 C  px                 2     -0.175273  1 H  s          
+    23     -0.123331  3 O  s                 33      0.114645  4 H  s          
+    35      0.114645  5 H  s                 21      0.099133  3 O  py         
 
- Vector   10  Occ=0.000000D+00  E= 6.812931D-02
-              MO Center= -3.3D-01, -6.0D-01, -7.0D-07, r^2= 3.0D+00
+ Vector   10  Occ=0.000000D+00  E= 6.773324D-02
+              MO Center= -3.3D-01, -6.0D-01, -2.8D-07, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.318754  3 O  s                 38     -0.710935  6 H  s          
-    40     -0.710934  7 H  s                 10      0.559446  2 C  py         
-     6      0.266758  2 C  py                24     -0.255877  3 O  px         
-     2     -0.209553  1 H  s                 19      0.188348  3 O  s          
-    34     -0.188577  4 H  s                 36     -0.188578  5 H  s          
+    23      1.316268  3 O  s                 38     -0.711154  6 H  s          
+    40     -0.711154  7 H  s                 10      0.558063  2 C  py         
+     6      0.266071  2 C  py                24     -0.256530  3 O  px         
+     2     -0.209971  1 H  s                 34     -0.190246  4 H  s          
+    36     -0.190247  5 H  s                 19      0.188302  3 O  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.604808D-01
-              MO Center= -3.6D-01, -1.0D+00,  2.3D-05, r^2= 2.9D+00
+ Vector   11  Occ=0.000000D+00  E= 1.602601D-01
+              MO Center= -3.6D-01, -1.0D+00,  9.6D-06, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.162559  6 H  s                 40     -1.162576  7 H  s          
-    26      0.672767  3 O  pz                22      0.366475  3 O  pz         
-    34     -0.353327  4 H  s                 36      0.353284  5 H  s          
-    11      0.254132  2 C  pz                37      0.158560  6 H  s          
-    39     -0.158561  7 H  s                  7      0.123357  2 C  pz         
+    38      1.163017  6 H  s                 40     -1.163024  7 H  s          
+    26      0.674236  3 O  pz                22      0.367152  3 O  pz         
+    34     -0.347655  4 H  s                 36      0.347636  5 H  s          
+    11      0.249275  2 C  pz                37      0.158510  6 H  s          
+    39     -0.158510  7 H  s                  7      0.122347  2 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 1.646537D-01
-              MO Center= -6.4D-02,  8.4D-01, -2.2D-05, r^2= 3.1D+00
+ Vector   12  Occ=0.000000D+00  E= 1.644880D-01
+              MO Center= -6.7D-02,  8.3D-01, -9.7D-06, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.250800  2 C  s                  2     -0.914501  1 H  s          
-    34     -0.789606  4 H  s                 36     -0.789626  5 H  s          
-    25     -0.642528  3 O  py                10     -0.487729  2 C  py         
-    23     -0.473612  3 O  s                 21     -0.304929  3 O  py         
-    38     -0.270180  6 H  s                 40     -0.270116  7 H  s          
+     8      2.236559  2 C  s                  2     -0.907338  1 H  s          
+    34     -0.778105  4 H  s                 36     -0.778114  5 H  s          
+    25     -0.648342  3 O  py                10     -0.502103  2 C  py         
+    23     -0.474282  3 O  s                 21     -0.308398  3 O  py         
+    38     -0.275382  6 H  s                 40     -0.275354  7 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.900047D-01
-              MO Center=  7.3D-02,  2.9D-01, -3.2D-06, r^2= 3.7D+00
+ Vector   13  Occ=0.000000D+00  E= 1.897356D-01
+              MO Center=  7.5D-02,  3.0D-01, -9.4D-07, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.050183  2 C  s                 10      0.967223  2 C  py         
-    34     -0.929865  4 H  s                 36     -0.929872  5 H  s          
-    38      0.615884  6 H  s                 40      0.615881  7 H  s          
-    25      0.504305  3 O  py                 2     -0.483155  1 H  s          
-     6      0.330140  2 C  py                21      0.285560  3 O  py         
+     8      1.076840  2 C  s                 10      0.958641  2 C  py         
+    34     -0.937029  4 H  s                 36     -0.937033  5 H  s          
+    38      0.613158  6 H  s                 40      0.613159  7 H  s          
+     2     -0.497041  1 H  s                 25      0.495183  3 O  py         
+     6      0.327816  2 C  py                21      0.281774  3 O  py         
 
- Vector   14  Occ=0.000000D+00  E= 2.117544D-01
-              MO Center=  4.7D-01,  9.3D-01, -8.4D-07, r^2= 3.1D+00
+ Vector   14  Occ=0.000000D+00  E= 2.116230D-01
+              MO Center=  4.7D-01,  9.4D-01,  3.6D-06, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.544341  4 H  s                 36      1.544345  5 H  s          
-    11      1.406734  2 C  pz                 7      0.361711  2 C  pz         
-    26     -0.322771  3 O  pz                38     -0.288519  6 H  s          
-    40      0.288523  7 H  s                 22     -0.125970  3 O  pz         
-    33     -0.106233  4 H  s                 35      0.106233  5 H  s          
+    34     -1.545271  4 H  s                 36      1.545264  5 H  s          
+    11      1.407630  2 C  pz                 7      0.362050  2 C  pz         
+    26     -0.319722  3 O  pz                38     -0.282998  6 H  s          
+    40      0.282998  7 H  s                 22     -0.124476  3 O  pz         
+    33     -0.106566  4 H  s                 35      0.106566  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 2.147715D-01
-              MO Center= -5.3D-01,  1.1D+00,  4.0D-06, r^2= 2.8D+00
+ Vector   15  Occ=0.000000D+00  E= 2.147078D-01
+              MO Center= -5.3D-01,  1.1D+00, -2.2D-06, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.899336  1 H  s                  9      1.404410  2 C  px         
-    34     -0.822153  4 H  s                 36     -0.822138  5 H  s          
-     5      0.388911  2 C  px                10     -0.252606  2 C  py         
-    24     -0.215650  3 O  px                25     -0.148019  3 O  py         
-     1      0.121126  1 H  s                 38     -0.120805  6 H  s          
+     2      1.898868  1 H  s                  9      1.405814  2 C  px         
+    34     -0.824263  4 H  s                 36     -0.824272  5 H  s          
+     5      0.389139  2 C  px                10     -0.250247  2 C  py         
+    24     -0.214954  3 O  px                25     -0.146975  3 O  py         
+     1      0.121165  1 H  s                 38     -0.118694  6 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 5.445897D-01
-              MO Center=  8.6D-02,  9.1D-01, -9.3D-09, r^2= 1.9D+00
+ Vector   16  Occ=0.000000D+00  E= 5.444304D-01
+              MO Center=  8.5D-02,  9.1D-01,  2.5D-08, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.519342  2 C  py                 6     -0.933296  2 C  py         
-    23      0.831677  3 O  s                  8     -0.641591  2 C  s          
-     4      0.320726  2 C  s                 25      0.306667  3 O  py         
-     9     -0.215046  2 C  px                 1     -0.189575  1 H  s          
-    21     -0.183475  3 O  py                38      0.179610  6 H  s          
+    10      1.518878  2 C  py                 6     -0.933068  2 C  py         
+    23      0.830856  3 O  s                  8     -0.641634  2 C  s          
+     4      0.319774  2 C  s                 25      0.305819  3 O  py         
+     9     -0.215608  2 C  px                 1     -0.190285  1 H  s          
+    21     -0.183205  3 O  py                38      0.181722  6 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 5.797500D-01
-              MO Center= -1.6D-01,  5.6D-01, -3.9D-07, r^2= 2.2D+00
+ Vector   17  Occ=0.000000D+00  E= 5.798893D-01
+              MO Center= -1.6D-01,  5.6D-01, -9.5D-07, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.479799  2 C  pz                 7     -0.701185  2 C  pz         
-    33     -0.407701  4 H  s                 35      0.407700  5 H  s          
-    37      0.252121  6 H  s                 39     -0.252121  7 H  s          
-    34     -0.224491  4 H  s                 36      0.224491  5 H  s          
-    14     -0.171377  2 C  dxz               31      0.094886  3 O  dyz        
+    11      1.483760  2 C  pz                 7     -0.702244  2 C  pz         
+    33     -0.407770  4 H  s                 35      0.407769  5 H  s          
+    37      0.250625  6 H  s                 39     -0.250625  7 H  s          
+    34     -0.226445  4 H  s                 36      0.226444  5 H  s          
+    14     -0.171823  2 C  dxz               31      0.094431  3 O  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 5.902271D-01
-              MO Center=  2.4D-01,  6.6D-01,  3.4D-07, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 5.902630D-01
+              MO Center=  2.5D-01,  6.6D-01,  7.7D-07, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.664283  2 C  px                 5     -0.733301  2 C  px         
-     1      0.428921  1 H  s                  2      0.398178  1 H  s          
-    33     -0.252704  4 H  s                 35     -0.252705  5 H  s          
-    34     -0.220241  4 H  s                 36     -0.220241  5 H  s          
-    10      0.200273  2 C  py                23      0.199449  3 O  s          
+     9      1.666654  2 C  px                 5     -0.733502  2 C  px         
+     1      0.428826  1 H  s                  2      0.400403  1 H  s          
+    33     -0.252547  4 H  s                 35     -0.252549  5 H  s          
+    34     -0.221495  4 H  s                 36     -0.221495  5 H  s          
+    10      0.201171  2 C  py                23      0.199185  3 O  s          
 
- Vector   19  Occ=0.000000D+00  E= 7.981985D-01
-              MO Center= -6.4D-02, -3.3D-01, -1.5D-06, r^2= 2.8D+00
+ Vector   19  Occ=0.000000D+00  E= 7.977397D-01
+              MO Center= -6.2D-02, -3.3D-01, -1.1D-06, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.498197  2 C  pz                34     -0.879983  4 H  s          
-    36      0.879983  5 H  s                 38      0.717427  6 H  s          
-    40     -0.717425  7 H  s                 37     -0.670545  6 H  s          
-    39      0.670543  7 H  s                  7     -0.597615  2 C  pz         
-    26     -0.446573  3 O  pz                29     -0.267775  3 O  dxz        
+    11      1.492328  2 C  pz                34     -0.876644  4 H  s          
+    36      0.876643  5 H  s                 38      0.717260  6 H  s          
+    40     -0.717259  7 H  s                 37     -0.671439  6 H  s          
+    39      0.671437  7 H  s                  7     -0.595755  2 C  pz         
+    26     -0.446555  3 O  pz                29     -0.268618  3 O  dxz        
 
- Vector   20  Occ=0.000000D+00  E= 8.269129D-01
-              MO Center= -2.2D-01, -9.4D-01,  1.2D-06, r^2= 1.8D+00
+ Vector   20  Occ=0.000000D+00  E= 8.256119D-01
+              MO Center= -2.2D-01, -9.4D-01,  9.6D-07, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.731617  6 H  s                 39      0.731619  7 H  s          
-    23      0.585409  3 O  s                 38     -0.535535  6 H  s          
-    40     -0.535537  7 H  s                  2     -0.484969  1 H  s          
-    25      0.445688  3 O  py                20      0.430359  3 O  px         
-     9     -0.427670  2 C  px                19     -0.311159  3 O  s          
+    37      0.732732  6 H  s                 39      0.732733  7 H  s          
+    23      0.591170  3 O  s                 38     -0.536542  6 H  s          
+    40     -0.536543  7 H  s                  2     -0.482870  1 H  s          
+    25      0.449362  3 O  py                 9     -0.426418  2 C  px         
+    20      0.427277  3 O  px                19     -0.313594  3 O  s          
 
- Vector   21  Occ=0.000000D+00  E= 8.912499D-01
-              MO Center= -1.5D-03,  2.4D-01,  3.9D-07, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 8.909444D-01
+              MO Center=  9.6D-04,  2.3D-01,  2.7D-07, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.494737  2 C  px                 2      1.384532  1 H  s          
-    24     -0.865035  3 O  px                 5     -0.706699  2 C  px         
-    34     -0.680199  4 H  s                 36     -0.680198  5 H  s          
-    20      0.620373  3 O  px                 1     -0.425317  1 H  s          
-    33      0.328447  4 H  s                 35      0.328446  5 H  s          
+     9      1.492721  2 C  px                 2      1.380403  1 H  s          
+    24     -0.867301  3 O  px                 5     -0.705017  2 C  px         
+    34     -0.677932  4 H  s                 36     -0.677932  5 H  s          
+    20      0.622164  3 O  px                 1     -0.422849  1 H  s          
+    33      0.327893  4 H  s                 35      0.327892  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 9.312144D-01
-              MO Center= -1.1D-01,  5.5D-01, -1.0D-06, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 9.307290D-01
+              MO Center= -1.1D-01,  5.5D-01,  4.5D-07, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.803408  1 H  s                 23     -0.753932  3 O  s          
-     2     -0.572733  1 H  s                 33      0.537929  4 H  s          
-    35      0.537931  5 H  s                 25     -0.469312  3 O  py         
-    19      0.447034  3 O  s                 21      0.400702  3 O  py         
-     6     -0.328120  2 C  py                 8     -0.292496  2 C  s          
+     1      0.806308  1 H  s                 23     -0.747738  3 O  s          
+     2     -0.581776  1 H  s                 33      0.535554  4 H  s          
+    35      0.535553  5 H  s                 25     -0.466604  3 O  py         
+    19      0.444724  3 O  s                 21      0.400616  3 O  py         
+     6     -0.327516  2 C  py                 8     -0.290527  2 C  s          
 
- Vector   23  Occ=0.000000D+00  E= 9.394017D-01
-              MO Center=  2.0D-01,  3.1D-01, -5.8D-08, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 9.393915D-01
+              MO Center=  2.0D-01,  3.1D-01, -1.0D-06, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.093826  4 H  s                 36     -1.093828  5 H  s          
-    11     -0.819126  2 C  pz                38      0.643070  6 H  s          
-    40     -0.643069  7 H  s                 33     -0.611471  4 H  s          
-    35      0.611470  5 H  s                  7      0.581833  2 C  pz         
-    26      0.497274  3 O  pz                22     -0.478542  3 O  pz         
+    34      1.094146  4 H  s                 36     -1.094147  5 H  s          
+    11     -0.819676  2 C  pz                38      0.643367  6 H  s          
+    40     -0.643366  7 H  s                 33     -0.611185  4 H  s          
+    35      0.611186  5 H  s                  7      0.581584  2 C  pz         
+    26      0.498585  3 O  pz                22     -0.479161  3 O  pz         
 
- Vector   24  Occ=0.000000D+00  E= 9.643887D-01
-              MO Center=  2.0D-01, -1.7D-01, -4.2D-08, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 9.641731D-01
+              MO Center=  2.0D-01, -1.6D-01, -1.1D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.251077  2 C  s                 23      1.119183  3 O  s          
-    34     -0.709331  4 H  s                 36     -0.709334  5 H  s          
-    19     -0.607715  3 O  s                 25     -0.547004  3 O  py         
-    24      0.512155  3 O  px                 4     -0.508924  2 C  s          
-    38     -0.462189  6 H  s                 40     -0.462191  7 H  s          
+     8      1.258867  2 C  s                 23      1.112571  3 O  s          
+    34     -0.715131  4 H  s                 36     -0.715132  5 H  s          
+    19     -0.604426  3 O  s                 25     -0.547013  3 O  py         
+     4     -0.512340  2 C  s                 24      0.510541  3 O  px         
+    38     -0.458800  6 H  s                 40     -0.458801  7 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.033289D+00
-              MO Center= -1.7D-02,  6.2D-01,  2.2D-06, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 1.033260D+00
+              MO Center= -1.7D-02,  6.1D-01,  9.2D-07, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.854797  2 C  s                  4     -1.699761  2 C  s          
-     2     -1.233507  1 H  s                 34     -1.151192  4 H  s          
-    36     -1.151186  5 H  s                 10      0.682740  2 C  py         
-    25      0.521308  3 O  py                21     -0.428351  3 O  py         
-    23     -0.361558  3 O  s                 38      0.276541  6 H  s          
+     8      3.843492  2 C  s                  4     -1.695465  2 C  s          
+     2     -1.230011  1 H  s                 34     -1.149222  4 H  s          
+    36     -1.149220  5 H  s                 10      0.678881  2 C  py         
+    25      0.526818  3 O  py                21     -0.431327  3 O  py         
+    23     -0.375332  3 O  s                 38      0.282094  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.076321D+00
-              MO Center=  1.7D-01, -3.2D-01, -6.7D-07, r^2= 2.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.075695D+00
+              MO Center=  1.7D-01, -3.2D-01, -1.4D-07, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.556637  3 O  pz                22     -0.856134  3 O  pz         
-    38      0.697055  6 H  s                 40     -0.697062  7 H  s          
-    34     -0.455575  4 H  s                 36      0.455581  5 H  s          
-     7     -0.360788  2 C  pz                14      0.316298  2 C  dxz        
-    33      0.298140  4 H  s                 35     -0.298144  5 H  s          
+    26      1.556019  3 O  pz                22     -0.855748  3 O  pz         
+    38      0.696542  6 H  s                 40     -0.696545  7 H  s          
+    34     -0.459037  4 H  s                 36      0.459039  5 H  s          
+     7     -0.362450  2 C  pz                14      0.315600  2 C  dxz        
+    33      0.298089  4 H  s                 35     -0.298090  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.107006D+00
-              MO Center= -2.2D-01, -5.8D-01, -1.1D-06, r^2= 2.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.106122D+00
+              MO Center= -2.3D-01, -5.7D-01, -3.5D-07, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.503105  2 C  s                 25     -1.424524  3 O  py         
-    23      1.237936  3 O  s                 24     -0.867698  3 O  px         
-     4     -0.826021  2 C  s                 38     -0.723844  6 H  s          
-    40     -0.723838  7 H  s                 19     -0.663852  3 O  s          
-     2     -0.654796  1 H  s                 21      0.493234  3 O  py         
+     8      2.518581  2 C  s                 25     -1.417106  3 O  py         
+    23      1.241389  3 O  s                 24     -0.866731  3 O  px         
+     4     -0.834674  2 C  s                 38     -0.725040  6 H  s          
+    40     -0.725038  7 H  s                 19     -0.666832  3 O  s          
+     2     -0.660545  1 H  s                 21      0.490249  3 O  py         
 
- Vector   28  Occ=0.000000D+00  E= 1.439207D+00
-              MO Center=  1.2D-02,  6.9D-02,  1.9D-07, r^2= 1.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.439226D+00
+              MO Center=  1.3D-02,  6.9D-02,  8.7D-09, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.201837  2 C  s                 23     -2.851336  3 O  s          
-    25     -1.022709  3 O  py                19      0.948794  3 O  s          
-     4     -0.894574  2 C  s                 10     -0.768060  2 C  py         
-    28      0.764401  3 O  dxy               13     -0.691822  2 C  dxy        
-    30      0.464561  3 O  dyy               34     -0.463501  4 H  s          
+     8      3.191143  2 C  s                 23     -2.837355  3 O  s          
+    25     -1.020607  3 O  py                19      0.943321  3 O  s          
+     4     -0.891830  2 C  s                 10     -0.767901  2 C  py         
+    28      0.767723  3 O  dxy               13     -0.696298  2 C  dxy        
+    30      0.462707  3 O  dyy               34     -0.462375  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.525430D+00
-              MO Center=  1.1D-01, -2.1D-01, -8.1D-08, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 1.523993D+00
+              MO Center=  1.1D-01, -2.0D-01, -2.0D-08, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.989019  3 O  dyz               16      0.941806  2 C  dyz        
-    29      0.798422  3 O  dxz               26      0.436224  3 O  pz         
-    14     -0.329085  2 C  dxz               37      0.167925  6 H  s          
-    39     -0.167926  7 H  s                 33     -0.117970  4 H  s          
-    35      0.117971  5 H  s                 38      0.113235  6 H  s          
+    31     -0.990552  3 O  dyz               16      0.942183  2 C  dyz        
+    29      0.795002  3 O  dxz               26      0.436974  3 O  pz         
+    14     -0.328681  2 C  dxz               37      0.167401  6 H  s          
+    39     -0.167401  7 H  s                 33     -0.117627  4 H  s          
+    35      0.117627  5 H  s                 38      0.113893  6 H  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.539562D+00
-              MO Center=  5.8D-02, -2.2D-01,  1.4D-07, r^2= 1.4D+00
+ Vector   30  Occ=0.000000D+00  E= 1.539101D+00
+              MO Center=  5.9D-02, -2.2D-01,  1.0D-09, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.651907  3 O  s                  8     -2.195823  2 C  s          
-    19     -0.915283  3 O  s                 13     -0.704198  2 C  dxy        
-    25      0.686501  3 O  py                28      0.687115  3 O  dxy        
-    32     -0.647277  3 O  dzz               10      0.585283  2 C  py         
-     4      0.545866  2 C  s                 30     -0.355822  3 O  dyy        
+    23      2.664358  3 O  s                  8     -2.211044  2 C  s          
+    19     -0.919096  3 O  s                 13     -0.701660  2 C  dxy        
+    25      0.694679  3 O  py                28      0.684713  3 O  dxy        
+    32     -0.648081  3 O  dzz               10      0.591027  2 C  py         
+     4      0.549496  2 C  s                 30     -0.357488  3 O  dyy        
 
- Vector   31  Occ=0.000000D+00  E= 1.943375D+00
-              MO Center= -4.4D-02,  2.8D-03, -9.5D-08, r^2= 1.3D+00
+ Vector   31  Occ=0.000000D+00  E= 1.943267D+00
+              MO Center= -4.3D-02,  3.4D-03, -1.1D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.067604  3 O  s                  8     -1.174089  2 C  s          
-    19     -0.889663  3 O  s                 27     -0.770304  3 O  dxx        
-    24     -0.564203  3 O  px                12     -0.516415  2 C  dxx        
-     1      0.472316  1 H  s                  9      0.460074  2 C  px         
-    25      0.446785  3 O  py                37     -0.425678  6 H  s          
+    23      2.072497  3 O  s                  8     -1.180613  2 C  s          
+    19     -0.892019  3 O  s                 27     -0.770450  3 O  dxx        
+    24     -0.561811  3 O  px                12     -0.514313  2 C  dxx        
+     1      0.472359  1 H  s                  9      0.456023  2 C  px         
+    25      0.455019  3 O  py                37     -0.424486  6 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.044659D+00
-              MO Center=  7.4D-02,  2.0D-01, -5.8D-08, r^2= 1.4D+00
+ Vector   32  Occ=0.000000D+00  E= 2.045397D+00
+              MO Center=  7.3D-02,  2.0D-01, -4.1D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.973585  3 O  s                 17      0.682389  2 C  dzz        
-    15     -0.616994  2 C  dyy               24     -0.579073  3 O  px         
-     9      0.523880  2 C  px                13     -0.504371  2 C  dxy        
-    30     -0.473551  3 O  dyy               32      0.439522  3 O  dzz        
-    37     -0.426562  6 H  s                 39     -0.426561  7 H  s          
+    23      0.989547  3 O  s                 17      0.682991  2 C  dzz        
+    15     -0.616753  2 C  dyy               24     -0.581640  3 O  px         
+     9      0.525385  2 C  px                13     -0.503133  2 C  dxy        
+    30     -0.474602  3 O  dyy               32      0.440884  3 O  dzz        
+    37     -0.429992  6 H  s                 39     -0.429991  7 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.082929D+00
-              MO Center=  2.3D-02,  2.1D-01,  2.4D-07, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.085389D+00
+              MO Center=  2.3D-02,  2.1D-01,  1.6D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.082079  2 C  dxz               16     -1.041897  2 C  dyz        
-    26     -0.878868  3 O  pz                29      0.824897  3 O  dxz        
-    11      0.792775  2 C  pz                31     -0.787339  3 O  dyz        
-    37     -0.331766  6 H  s                 39      0.331768  7 H  s          
-    33     -0.321820  4 H  s                 35      0.321822  5 H  s          
+    14      1.081347  2 C  dxz               16     -1.044700  2 C  dyz        
+    26     -0.875644  3 O  pz                29      0.819349  3 O  dxz        
+    31     -0.795677  3 O  dyz               11      0.790892  2 C  pz         
+    37     -0.329633  6 H  s                 39      0.329634  7 H  s          
+    33     -0.322189  4 H  s                 35      0.322190  5 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.250182D+00
-              MO Center=  1.9D-02, -7.8D-02, -2.6D-08, r^2= 1.5D+00
+ Vector   34  Occ=0.000000D+00  E= 2.249293D+00
+              MO Center=  2.1D-02, -8.5D-02, -3.4D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.770758  3 O  s                 28      1.027175  3 O  dxy        
-     8     -0.959382  2 C  s                 12      0.720553  2 C  dxx        
-    27     -0.592672  3 O  dxx               19     -0.553273  3 O  s          
-    37     -0.539957  6 H  s                 39     -0.539956  7 H  s          
-    17     -0.475337  2 C  dzz                1     -0.471675  1 H  s          
+    23      1.776141  3 O  s                 28      1.037184  3 O  dxy        
+     8     -0.967988  2 C  s                 12      0.716671  2 C  dxx        
+    27     -0.592536  3 O  dxx               19     -0.554997  3 O  s          
+    37     -0.539739  6 H  s                 39     -0.539739  7 H  s          
+    17     -0.470315  2 C  dzz                1     -0.465850  1 H  s          
 
- Vector   35  Occ=0.000000D+00  E= 2.283131D+00
-              MO Center=  1.1D-01,  7.0D-01, -1.1D-07, r^2= 1.1D+00
+ Vector   35  Occ=0.000000D+00  E= 2.281916D+00
+              MO Center=  1.1D-01,  6.9D-01,  3.4D-10, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.491400  2 C  dxz               16      1.199185  2 C  dyz        
-    33     -0.642413  4 H  s                 35      0.642414  5 H  s          
-    31      0.553714  3 O  dyz               11      0.342104  2 C  pz         
-    29     -0.210504  3 O  dxz                7      0.139378  2 C  pz         
-    34      0.108746  4 H  s                 36     -0.108746  5 H  s          
+    14      1.490708  2 C  dxz               16      1.197401  2 C  dyz        
+    33     -0.641791  4 H  s                 35      0.641791  5 H  s          
+    31      0.564245  3 O  dyz               11      0.344326  2 C  pz         
+    29     -0.195391  3 O  dxz                7      0.138683  2 C  pz         
+    34      0.107603  4 H  s                 36     -0.107603  5 H  s          
 
- Vector   36  Occ=0.000000D+00  E= 2.305284D+00
-              MO Center=  2.2D-02,  4.1D-01,  1.6D-07, r^2= 1.3D+00
+ Vector   36  Occ=0.000000D+00  E= 2.303742D+00
+              MO Center=  2.1D-02,  4.2D-01,  7.3D-09, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.428184  2 C  dxy               28      1.065519  3 O  dxy        
-     1      0.597559  1 H  s                 17      0.545482  2 C  dzz        
-    23      0.534151  3 O  s                 12     -0.465471  2 C  dxx        
-     8     -0.370382  2 C  s                 33     -0.259566  4 H  s          
-    35     -0.259564  5 H  s                 37     -0.190156  6 H  s          
+    13      1.426904  2 C  dxy               28      1.054073  3 O  dxy        
+     1      0.602036  1 H  s                 17      0.549720  2 C  dzz        
+    23      0.509667  3 O  s                 12     -0.474496  2 C  dxx        
+     8     -0.359209  2 C  s                 33     -0.261385  4 H  s          
+    35     -0.261385  5 H  s                 37     -0.182102  6 H  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.519284D+00
-              MO Center=  2.0D-02, -7.2D-01,  9.0D-09, r^2= 9.6D-01
+ Vector   37  Occ=0.000000D+00  E= 2.518516D+00
+              MO Center=  2.0D-02, -7.2D-01,  1.7D-08, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.621583  3 O  dxz               31      1.416893  3 O  dyz        
-    37     -0.924372  6 H  s                 39      0.924372  7 H  s          
-    26     -0.879027  3 O  pz                14     -0.315551  2 C  dxz        
-    11      0.148622  2 C  pz                16      0.138250  2 C  dyz        
-    38      0.075020  6 H  s                 40     -0.075020  7 H  s          
+    29      1.629808  3 O  dxz               31      1.403776  3 O  dyz        
+    37     -0.924980  6 H  s                 39      0.924980  7 H  s          
+    26     -0.883894  3 O  pz                14     -0.324604  2 C  dxz        
+    11      0.146566  2 C  pz                16      0.123957  2 C  dyz        
+    33      0.074647  4 H  s                 35     -0.074647  5 H  s          
 
- Vector   38  Occ=0.000000D+00  E= 2.715572D+00
-              MO Center=  5.4D-02, -4.9D-02,  2.4D-08, r^2= 1.5D+00
+ Vector   38  Occ=0.000000D+00  E= 2.715588D+00
+              MO Center=  5.5D-02, -5.0D-02, -2.1D-09, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.973612  3 O  s                  8     -1.792553  2 C  s          
-    25      1.545140  3 O  py                30      0.994418  3 O  dyy        
-    15     -0.940268  2 C  dyy               10      0.877704  2 C  py         
-    32     -0.809120  3 O  dzz                6      0.689658  2 C  py         
-    27     -0.595537  3 O  dxx               17      0.553564  2 C  dzz        
+    23      1.972488  3 O  s                  8     -1.791596  2 C  s          
+    25      1.542037  3 O  py                30      0.994531  3 O  dyy        
+    15     -0.940293  2 C  dyy               10      0.877049  2 C  py         
+    32     -0.809624  3 O  dzz                6      0.688728  2 C  py         
+    27     -0.595461  3 O  dxx               17      0.553436  2 C  dzz        
 
- Vector   39  Occ=0.000000D+00  E= 3.690997D+00
-              MO Center=  6.0D-02, -6.7D-01,  1.1D-08, r^2= 1.2D+00
+ Vector   39  Occ=0.000000D+00  E= 3.690478D+00
+              MO Center=  6.1D-02, -6.7D-01, -6.6D-09, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      4.916438  3 O  s                 27     -1.784897  3 O  dxx        
-    32     -1.724765  3 O  dzz               30     -1.582305  3 O  dyy        
-     8     -0.890020  2 C  s                  4      0.687879  2 C  s          
-    18     -0.511857  3 O  s                 38     -0.497877  6 H  s          
-    40     -0.497877  7 H  s                 10      0.477690  2 C  py         
+    23      4.917706  3 O  s                 27     -1.785161  3 O  dxx        
+    32     -1.724474  3 O  dzz               30     -1.582636  3 O  dyy        
+     8     -0.891245  2 C  s                  4      0.687264  2 C  s          
+    18     -0.511914  3 O  s                 38     -0.498092  6 H  s          
+    40     -0.498092  7 H  s                 10      0.477729  2 C  py         
 
- Vector   40  Occ=0.000000D+00  E= 4.227224D+00
-              MO Center=  4.6D-02,  7.2D-01,  2.7D-08, r^2= 9.5D-01
+ Vector   40  Occ=0.000000D+00  E= 4.226842D+00
+              MO Center=  4.6D-02,  7.2D-01,  4.3D-10, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      2.864855  2 C  s                  8      2.415662  2 C  s          
-    15     -2.001622  2 C  dyy               12     -1.825558  2 C  dxx        
-    17     -1.818508  2 C  dzz               23     -1.233954  3 O  s          
-    30      0.672010  3 O  dyy               34     -0.540035  4 H  s          
-    36     -0.540035  5 H  s                  2     -0.526535  1 H  s          
+     4      2.864974  2 C  s                  8      2.416469  2 C  s          
+    15     -2.001049  2 C  dyy               12     -1.825920  2 C  dxx        
+    17     -1.818686  2 C  dzz               23     -1.233127  3 O  s          
+    30      0.671205  3 O  dyy               34     -0.540120  4 H  s          
+    36     -0.540120  5 H  s                  2     -0.526206  1 H  s          
 
 
  center of mass
  --------------
- x =   0.05980687 y =  -0.06507219 z =   0.00000000
+ x =   0.06036919 y =  -0.06529198 z =  -0.00000001
 
  moments of inertia (a.u.)
  ------------------
-          85.232686297340          -2.174755961780          -0.000000415961
-          -2.174755961780          17.406994719242          -0.000001256791
-          -0.000000415961          -0.000001256791          82.071214191568
+          85.184381615872          -2.120123924034          -0.000000464072
+          -2.120123924034          17.435486537772          -0.000000274875
+          -0.000000464072          -0.000000274875          82.018188821570
 
      Multipole analysis of the density
      ---------------------------------
@@ -6639,23 +6700,31 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -9.000000     -9.000000     19.000000
 
-     1   1 0 0     -0.736035     -0.593839     -0.593839      0.451643
-     1   0 1 0     -0.768458     -0.325269     -0.325269     -0.117920
-     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     1   1 0 0     -0.735736     -0.598068     -0.598068      0.460400
+     1   0 1 0     -0.764041     -0.321374     -0.321374     -0.121294
+     1   0 0 1     -0.000000      0.000000      0.000000     -0.000000
 
-     2   2 0 0     -8.419237     -7.715624     -7.715624      7.012010
-     2   1 1 0      1.841119     -0.426386     -0.426386      2.693891
+     2   2 0 0     -8.414370     -7.718761     -7.718761      7.023152
+     2   1 1 0      1.836277     -0.412531     -0.412531      2.661339
      2   1 0 1      0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0     -4.630679    -26.314269    -26.314269     47.997858
-     2   0 1 1      0.000000     -0.000000     -0.000000      0.000001
-     2   0 0 2     -6.197554     -8.200969     -8.200969     10.204384
+     2   0 2 0     -4.657115    -26.292704    -26.292704     47.928293
+     2   0 1 1      0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -6.187341     -8.204101     -8.204101     10.220861
 
 
  Parallel integral file used       9 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-2.3D-05 hess=-2.3D-06 energy=   -116.081177 mode=negative
- new step= 2.00                   predicted energy=   -116.081207
+     step= 1.00 grad=-1.8D-05 hess=-7.3D-07 energy=   -116.081003 mode=negative
+ new step= 2.00                   predicted energy=   -116.081024
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   4
@@ -6669,13 +6738,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 H                    1.0000    -0.98891570     1.10269554     0.00000002
-    2 C                    6.0000     0.04404320     0.76611271     0.00000006
-    3 O                    8.0000     0.07196670    -0.71055849    -0.00000001
-    4 H                    1.0000     0.57682596     1.06043540     0.89884350
-    5 H                    1.0000     0.57682604     1.06043498    -0.89884340
-    6 H                    1.0000    -0.37035522    -1.09966307    -0.78731554
-    7 H                    1.0000    -0.37035498    -1.09966306     0.78731536
+    1 H                    1.0000    -0.98960360     1.10071761    -0.00000000
+    2 C                    6.0000     0.04345524     0.76609763     0.00000004
+    3 O                    8.0000     0.07187919    -0.71057980    -0.00000003
+    4 H                    1.0000     0.57685839     1.05842847     0.89877792
+    5 H                    1.0000     0.57685844     1.05842826    -0.89877779
+    6 H                    1.0000    -0.36970594    -1.09664919    -0.78931162
+    7 H                    1.0000    -0.36970572    -1.09664899     0.78931148
 
       Atomic Mass 
       ----------- 
@@ -6685,13 +6754,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      46.2670185377
+ Effective nuclear repulsion energy (a.u.)      46.2781347818
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.4989234357    -0.1200957146     0.0000005042
+     0.4922103283    -0.1205199941     0.0000000569
 
 
                                  NWChem DFT Module
@@ -6726,33 +6795,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -1.86877969    2.08379241    0.00000003     1.200
-     2    0.08322959    1.44774309    0.00000012     1.850
-     3    0.13599735   -1.34276085   -0.00000001     1.520
-     4    1.09004300    2.00393234    1.69856793     1.200
-     5    1.09004315    2.00393155   -1.69856772     1.200
-     6   -0.69986988   -2.07806189   -1.48781063     1.200
-     7   -0.69986944   -2.07806187    1.48781029     1.200
+     1   -1.87007964    2.08005467   -0.00000001     1.200
+     2    0.08211849    1.44771461    0.00000008     1.850
+     3    0.13583197   -1.34280111   -0.00000005     1.520
+     4    1.09010429    2.00013979    1.69844399     1.200
+     5    1.09010438    2.00013939   -1.69844374     1.200
+     6   -0.69864292   -2.07236647   -1.49158268     1.200
+     7   -0.69864251   -2.07236609    1.49158241     1.200
  number of segments per atom =        128
  number of   points per atom =        128
  atom (   nspa,  nppa )
@@ -6760,18 +6814,33 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     1 (     54,     0 )       0
     2 (     70,     0 )       0
     3 (     42,     0 )       0
-    4 (     53,     0 )       0
-    5 (     53,     0 )       0
+    4 (     52,     0 )       0
+    5 (     52,     0 )       0
     6 (     72,     0 )       0
     7 (     72,     0 )       0
- number of -cosmo- surface points =      416
- molecular surface =     65.156 angstrom**2
- molecular volume  =     31.302 angstrom**3
+ number of -cosmo- surface points =      414
+ molecular surface =     65.089 angstrom**2
+ molecular volume  =     31.266 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
  G(SMD-CDS) energy (kcal/mol)  =     3.230
- SMD-CDS SASA (angstrom**2)    =    89.792
+ SMD-CDS SASA (angstrom**2)    =    89.767
 
   Caching 1-el integrals 
 
@@ -6786,7 +6855,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -6826,7 +6895,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -6842,16 +6911,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
 
-   Time after variat. SCF:     36.6
-   Time prior to 1st pass:     36.6
+   Time after variat. SCF:     32.9
+   Time prior to 1st pass:     32.9
 
  Integral file          = ./CH3OH2pWat_SMD_M062X_opt_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   = 143629
+ Max. records in memory =      5        Max. records in file   = 120028
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
- #quartets = 3.198D+04 #integrals = 2.911D+05 #direct =  0.0% #cached =100.0%
+ #quartets = 3.198D+04 #integrals = 2.912D+05 #direct =  0.0% #cached =100.0%
 
 
 File balance: exchanges=     0  moved=     0  time=   0.0
@@ -6859,49 +6928,49 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./CH3OH2pWat_SMD_M062X_opt_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     14        Max. recs in file   =    765967
+ Max. records in memory =     14        Max. recs in file   =    640101
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667244
+           Heap Space remaining (MW):       12.60            12601716
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.9505996837 -1.62D+02  3.65D-03  9.94D-03    36.9
- d= 0,ls=0.0,diis     2   -115.9526646757 -2.06D-03  5.06D-04  6.53D-04    37.1
- d= 0,ls=0.0,diis     3   -115.9527484720 -8.38D-05  1.67D-04  2.59D-05    37.2
- d= 0,ls=0.0,diis     4   -115.9527525003 -4.03D-06  3.52D-05  6.38D-06    37.4
- d= 0,ls=0.0,diis     5   -115.9527530405 -5.40D-07  1.28D-05  9.01D-07    37.6
- d= 0,ls=0.0,diis     6   -115.9527531286 -8.81D-08  2.40D-06  1.41D-08    37.8
+ d= 0,ls=0.0,diis     1   -115.9506771845 -1.62D+02  3.60D-03  9.59D-03    33.3
+ d= 0,ls=0.0,diis     2   -115.9526866504 -2.01D-03  4.97D-04  6.31D-04    33.6
+ d= 0,ls=0.0,diis     3   -115.9527674673 -8.08D-05  1.65D-04  2.59D-05    33.8
+ d= 0,ls=0.0,diis     4   -115.9527713882 -3.92D-06  3.55D-05  6.70D-06    34.0
+ d= 0,ls=0.0,diis     5   -115.9527719624 -5.74D-07  1.27D-05  8.44D-07    34.3
+ d= 0,ls=0.0,diis     6   -115.9527720450 -8.27D-08  2.45D-06  1.80D-08    34.5
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667244
+           Heap Space remaining (MW):       12.60            12601716
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -116.0795059008 -1.27D-01  3.10D-03  6.90D-03    38.2
- d= 0,ls=0.0,diis     2   -116.0811139819 -1.61D-03  6.80D-04  3.63D-04    38.7
- d= 0,ls=0.0,diis     3   -116.0811879526 -7.40D-05  2.26D-04  3.24D-05    39.1
- d= 0,ls=0.0,diis     4   -116.0811879564 -3.77D-09  4.28D-05  9.28D-06    39.5
- d= 0,ls=0.0,diis     5   -116.0811895442 -1.59D-06  1.35D-05  5.08D-07    40.0
- d= 0,ls=0.0,diis     6   -116.0811895236  2.06D-08  3.03D-06  5.65D-08    40.4
+ d= 0,ls=0.0,diis     1   -116.0793704352 -1.27D-01  3.06D-03  6.76D-03    34.8
+ d= 0,ls=0.0,diis     2   -116.0809389347 -1.57D-03  6.70D-04  3.54D-04    35.1
+ d= 0,ls=0.0,diis     3   -116.0810095628 -7.06D-05  2.23D-04  3.09D-05    35.4
+ d= 0,ls=0.0,diis     4   -116.0810092202  3.43D-07  4.13D-05  8.75D-06    35.7
+ d= 0,ls=0.0,diis     5   -116.0810106367 -1.42D-06  1.32D-05  5.06D-07    36.0
+ d= 0,ls=0.0,diis     6   -116.0810105834  5.32D-08  2.88D-06  5.00D-08    36.4
 
 
-         Total DFT energy =     -116.081189523631
-      One electron energy =     -238.703367504111
-           Coulomb energy =       96.342762408395
-    Exchange-Corr. energy =      -15.502922659677
- Nuclear repulsion energy =       46.267018537701
+         Total DFT energy =     -116.081010583425
+      One electron energy =     -238.732438681221
+           Coulomb energy =       96.355179323438
+    Exchange-Corr. energy =      -15.503579998904
+ Nuclear repulsion energy =       46.278134781775
 
-             COSMO energy =       -4.484680305940
+             COSMO energy =       -4.478306008513
 
- Numeric. integr. density =       18.000001157901
+ Numeric. integr. density =       18.000001120482
 
-     Total iterative time =      3.9s
+     Total iterative time =      3.5s
 
 
                                 COSMO-SMD solvation results
@@ -6909,420 +6978,420 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952753128644
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950689887819
-                               delta internal energy  =         0.002063240824 (    1.29 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086337242640
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135647354821 (  -85.12 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -116.081189523631
-                       G(SMD-CDS) energy contribution =         0.005147719009 (    3.23 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.128436394988 (  -80.60 kcal/mol)
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952772045026
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950755865508
+                               delta internal energy  =         0.002016179518 (    1.27 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086157549544
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135401684036 (  -84.97 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -116.081010583425
+                       G(SMD-CDS) energy contribution =         0.005146966119 (    3.23 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.128238538399 (  -80.47 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.978499D+01
-              MO Center=  7.2D-02, -7.1D-01, -5.4D-09, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.978526D+01
+              MO Center=  7.2D-02, -7.1D-01, -2.6D-08, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     18      0.993941  3 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.062674D+01
-              MO Center=  4.4D-02,  7.7D-01,  6.1D-08, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.062675D+01
+              MO Center=  4.3D-02,  7.7D-01,  4.2D-08, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.993987  2 C  s                  4      0.041113  2 C  s          
+     3      0.993987  2 C  s                  4      0.041121  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.279867D+00
-              MO Center= -3.4D-02, -6.6D-01,  7.7D-08, r^2= 5.6D-01
+ Vector    3  Occ=2.000000D+00  E=-1.280250D+00
+              MO Center= -3.4D-02, -6.6D-01,  7.4D-08, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.481891  3 O  s                 23      0.437644  3 O  s          
-    18     -0.209279  3 O  s                 37      0.105402  6 H  s          
-    39      0.105402  7 H  s                  4      0.087891  2 C  s          
-     6     -0.074951  2 C  py                20     -0.071918  3 O  px         
-     3     -0.048452  2 C  s                 24     -0.036110  3 O  px         
+    19      0.481768  3 O  s                 23      0.437817  3 O  s          
+    18     -0.209268  3 O  s                 37      0.105300  6 H  s          
+    39      0.105300  7 H  s                  4      0.087951  2 C  s          
+     6     -0.075014  2 C  py                20     -0.071877  3 O  px         
+     3     -0.048513  2 C  s                 24     -0.036233  3 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-8.451222D-01
-              MO Center=  4.4D-02,  3.2D-01,  3.3D-09, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.452035D-01
+              MO Center=  4.4D-02,  3.2D-01, -1.6D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.354203  2 C  s                  8      0.307622  2 C  s          
-    21      0.291615  3 O  py                 3     -0.177965  2 C  s          
-    25      0.160211  3 O  py                33      0.119213  4 H  s          
-    35      0.119213  5 H  s                  1      0.111598  1 H  s          
-    23     -0.104551  3 O  s                 19     -0.086763  3 O  s          
+     4      0.354315  2 C  s                  8      0.308055  2 C  s          
+    21      0.291175  3 O  py                 3     -0.178051  2 C  s          
+    25      0.160056  3 O  py                33      0.119334  4 H  s          
+    35      0.119334  5 H  s                  1      0.111760  1 H  s          
+    23     -0.105329  3 O  s                 19     -0.087434  3 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-7.251569D-01
-              MO Center= -4.4D-02, -7.1D-01, -7.5D-08, r^2= 8.6D-01
+ Vector    5  Occ=2.000000D+00  E=-7.262319D-01
+              MO Center= -4.4D-02, -7.1D-01, -1.0D-07, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.538532  3 O  pz                26      0.318137  3 O  pz         
-    37     -0.201262  6 H  s                 39      0.201262  7 H  s          
-     7      0.115448  2 C  pz                29     -0.057888  3 O  dxz        
-    11      0.049432  2 C  pz                33      0.041625  4 H  s          
-    35     -0.041625  5 H  s                 38     -0.041058  6 H  s          
+    22      0.538312  3 O  pz                26      0.317961  3 O  pz         
+    37     -0.201455  6 H  s                 39      0.201455  7 H  s          
+     7      0.115208  2 C  pz                29     -0.057954  3 O  dxz        
+    11      0.049563  2 C  pz                33      0.041529  4 H  s          
+    35     -0.041529  5 H  s                 38     -0.040823  6 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-6.323140D-01
-              MO Center= -8.6D-02,  7.7D-02,  1.7D-08, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-6.321027D-01
+              MO Center= -8.7D-02,  7.4D-02, -1.5D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.329292  3 O  py                20      0.323619  3 O  px         
-     6     -0.257343  2 C  py                24      0.206953  3 O  px         
-    25      0.206103  3 O  py                 8     -0.201590  2 C  s          
-    23      0.161668  3 O  s                  1     -0.158846  1 H  s          
-     5      0.133732  2 C  px                 4     -0.127291  2 C  s          
+    21      0.328097  3 O  py                20      0.325483  3 O  px         
+     6     -0.256266  2 C  py                24      0.208344  3 O  px         
+    25      0.205493  3 O  py                 8     -0.200847  2 C  s          
+    23      0.161339  3 O  s                  1     -0.159373  1 H  s          
+     5      0.135635  2 C  px                 4     -0.126716  2 C  s          
 
- Vector    7  Occ=2.000000D+00  E=-5.765054D-01
-              MO Center=  1.7D-01, -3.8D-02,  4.0D-08, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-5.768190D-01
+              MO Center=  1.8D-01, -3.6D-02,  3.2D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.366012  3 O  px                21     -0.326944  3 O  py         
-     5      0.259056  2 C  px                24      0.249699  3 O  px         
-    25     -0.219278  3 O  py                 6      0.195869  2 C  py         
-     9      0.124632  2 C  px                33      0.121015  4 H  s          
-    35      0.121015  5 H  s                  8      0.097327  2 C  s          
+    20      0.363790  3 O  px                21     -0.328897  3 O  py         
+     5      0.258451  2 C  px                24      0.248261  3 O  px         
+    25     -0.220583  3 O  py                 6      0.197252  2 C  py         
+     9      0.124427  2 C  px                33      0.121428  4 H  s          
+    35      0.121428  5 H  s                  8      0.098535  2 C  s          
 
- Vector    8  Occ=2.000000D+00  E=-4.974650D-01
-              MO Center=  2.6D-01,  7.9D-01, -3.5D-08, r^2= 1.3D+00
+ Vector    8  Occ=2.000000D+00  E=-4.978003D-01
+              MO Center=  2.6D-01,  7.9D-01,  5.8D-09, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.468537  2 C  pz                33      0.236133  4 H  s          
-    35     -0.236133  5 H  s                 11      0.232702  2 C  pz         
-    22     -0.153227  3 O  pz                34      0.151940  4 H  s          
-    36     -0.151940  5 H  s                 26     -0.098969  3 O  pz         
-    37      0.076183  6 H  s                 39     -0.076183  7 H  s          
+     7      0.468656  2 C  pz                33      0.236151  4 H  s          
+    35     -0.236151  5 H  s                 11      0.232991  2 C  pz         
+    22     -0.153147  3 O  pz                34      0.151567  4 H  s          
+    36     -0.151567  5 H  s                 26     -0.098769  3 O  pz         
+    37      0.076198  6 H  s                 39     -0.076198  7 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.634155D-01
-              MO Center= -1.0D-01,  3.4D-01,  1.0D-07, r^2= 1.7D+00
+ Vector    9  Occ=2.000000D+00  E=-4.637956D-01
+              MO Center= -1.0D-01,  3.4D-01,  6.9D-08, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20     -0.397341  3 O  px                 5      0.383711  2 C  px         
-    24     -0.299510  3 O  px                 1     -0.246780  1 H  s          
-     9      0.186605  2 C  px                 2     -0.175264  1 H  s          
-    23     -0.124254  3 O  s                 33      0.114513  4 H  s          
-    35      0.114513  5 H  s                 21      0.099780  3 O  py         
+    20     -0.397963  3 O  px                 5      0.383569  2 C  px         
+    24     -0.299881  3 O  px                 1     -0.246627  1 H  s          
+     9      0.186500  2 C  px                 2     -0.174705  1 H  s          
+    23     -0.124260  3 O  s                 33      0.114539  4 H  s          
+    35      0.114539  5 H  s                 21      0.099553  3 O  py         
 
- Vector   10  Occ=0.000000D+00  E= 6.789362D-02
-              MO Center= -3.3D-01, -6.0D-01, -3.8D-07, r^2= 3.0D+00
+ Vector   10  Occ=0.000000D+00  E= 6.752581D-02
+              MO Center= -3.3D-01, -5.9D-01, -3.6D-07, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.315151  3 O  s                 38     -0.708696  6 H  s          
-    40     -0.708696  7 H  s                 10      0.560590  2 C  py         
-     6      0.268014  2 C  py                24     -0.258136  3 O  px         
-     2     -0.210554  1 H  s                 19      0.188163  3 O  s          
-    34     -0.188744  4 H  s                 36     -0.188744  5 H  s          
+    23      1.313037  3 O  s                 38     -0.709290  6 H  s          
+    40     -0.709290  7 H  s                 10      0.558874  2 C  py         
+     6      0.267164  2 C  py                24     -0.258051  3 O  px         
+     2     -0.210786  1 H  s                 34     -0.191036  4 H  s          
+    36     -0.191036  5 H  s                 19      0.188156  3 O  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.604578D-01
-              MO Center= -3.6D-01, -1.0D+00, -8.1D-06, r^2= 2.9D+00
+ Vector   11  Occ=0.000000D+00  E= 1.603280D-01
+              MO Center= -3.6D-01, -1.0D+00, -7.6D-06, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.164361  6 H  s                 40     -1.164354  7 H  s          
-    26      0.674354  3 O  pz                22      0.367628  3 O  pz         
-    34     -0.342898  4 H  s                 36      0.342910  5 H  s          
-    11      0.245115  2 C  pz                37      0.159116  6 H  s          
-    39     -0.159115  7 H  s                  7      0.120808  2 C  pz         
+    38      1.164737  6 H  s                 40     -1.164731  7 H  s          
+    26      0.676180  3 O  pz                22      0.368173  3 O  pz         
+    34     -0.338355  4 H  s                 36      0.338365  5 H  s          
+    11      0.241242  2 C  pz                37      0.158712  6 H  s          
+    39     -0.158712  7 H  s                  7      0.120069  2 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 1.641207D-01
-              MO Center= -7.0D-02,  8.2D-01,  6.8D-06, r^2= 3.0D+00
+ Vector   12  Occ=0.000000D+00  E= 1.640756D-01
+              MO Center= -7.2D-02,  8.0D-01,  6.2D-06, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.223823  2 C  s                  2     -0.901839  1 H  s          
-    34     -0.770039  4 H  s                 36     -0.770036  5 H  s          
-    25     -0.651649  3 O  py                10     -0.507679  2 C  py         
-    23     -0.464504  3 O  s                 21     -0.311304  3 O  py         
-    38     -0.283482  6 H  s                 40     -0.283506  7 H  s          
+     8      2.209404  2 C  s                  2     -0.892270  1 H  s          
+    34     -0.758574  4 H  s                 36     -0.758572  5 H  s          
+    25     -0.658274  3 O  py                10     -0.524129  2 C  py         
+    23     -0.465733  3 O  s                 21     -0.315001  3 O  py         
+    38     -0.289312  6 H  s                 40     -0.289335  7 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.896201D-01
-              MO Center=  8.0D-02,  3.1D-01,  2.1D-06, r^2= 3.7D+00
+ Vector   13  Occ=0.000000D+00  E= 1.894608D-01
+              MO Center=  8.1D-02,  3.2D-01,  2.6D-06, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.103718  2 C  s                 10      0.949023  2 C  py         
-    34     -0.947605  4 H  s                 36     -0.947603  5 H  s          
-    38      0.610531  6 H  s                 40      0.610536  7 H  s          
-     2     -0.500625  1 H  s                 25      0.486578  3 O  py         
-     6      0.325133  2 C  py                21      0.278353  3 O  py         
+     8      1.134147  2 C  s                 34     -0.953846  4 H  s          
+    36     -0.953843  5 H  s                 10      0.939925  2 C  py         
+    38      0.608031  6 H  s                 40      0.608036  7 H  s          
+     2     -0.520723  1 H  s                 25      0.476954  3 O  py         
+     6      0.322484  2 C  py                21      0.274268  3 O  py         
 
- Vector   14  Occ=0.000000D+00  E= 2.116430D-01
-              MO Center=  4.8D-01,  9.4D-01, -5.1D-06, r^2= 3.1D+00
+ Vector   14  Occ=0.000000D+00  E= 2.116262D-01
+              MO Center=  4.8D-01,  9.4D-01, -5.5D-06, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.548022  4 H  s                 36      1.548032  5 H  s          
-    11      1.409513  2 C  pz                 7      0.362521  2 C  pz         
-    26     -0.316507  3 O  pz                38     -0.278080  6 H  s          
-    40      0.278080  7 H  s                 22     -0.122910  3 O  pz         
-    33     -0.106208  4 H  s                 35      0.106208  5 H  s          
+    34     -1.549794  4 H  s                 36      1.549805  5 H  s          
+    11      1.411087  2 C  pz                 7      0.362554  2 C  pz         
+    26     -0.314097  3 O  pz                38     -0.273536  6 H  s          
+    40      0.273536  7 H  s                 22     -0.121611  3 O  pz         
+    33     -0.106503  4 H  s                 35      0.106503  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 2.148333D-01
-              MO Center= -5.3D-01,  1.1D+00,  4.6D-06, r^2= 2.8D+00
+ Vector   15  Occ=0.000000D+00  E= 2.149173D-01
+              MO Center= -5.3D-01,  1.1D+00,  4.8D-06, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.902558  1 H  s                  9      1.406062  2 C  px         
-    34     -0.821160  4 H  s                 36     -0.821142  5 H  s          
-     5      0.388590  2 C  px                10     -0.249786  2 C  py         
-    24     -0.215178  3 O  px                25     -0.147643  3 O  py         
-    38     -0.121852  6 H  s                 40     -0.121847  7 H  s          
+     2      1.904145  1 H  s                  9      1.409490  2 C  px         
+    34     -0.825765  4 H  s                 36     -0.825746  5 H  s          
+     5      0.388896  2 C  px                10     -0.244858  2 C  py         
+    24     -0.213865  3 O  px                25     -0.144368  3 O  py         
+     1      0.120910  1 H  s                 38     -0.117223  6 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 5.444452D-01
-              MO Center=  8.6D-02,  9.1D-01, -6.0D-09, r^2= 2.0D+00
+ Vector   16  Occ=0.000000D+00  E= 5.443345D-01
+              MO Center=  8.5D-02,  9.1D-01, -4.0D-08, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.519041  2 C  py                 6     -0.932231  2 C  py         
-    23      0.830541  3 O  s                  8     -0.639454  2 C  s          
-     4      0.318214  2 C  s                 25      0.307970  3 O  py         
-     9     -0.221558  2 C  px                 1     -0.191802  1 H  s          
-    21     -0.183093  3 O  py                38      0.181150  6 H  s          
+    10      1.518187  2 C  py                 6     -0.931994  2 C  py         
+    23      0.829200  3 O  s                  8     -0.638711  2 C  s          
+     4      0.317038  2 C  s                 25      0.306689  3 O  py         
+     9     -0.222883  2 C  px                 1     -0.192817  1 H  s          
+    21     -0.182878  3 O  py                38      0.183378  6 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 5.798544D-01
-              MO Center= -1.6D-01,  5.6D-01, -4.1D-07, r^2= 2.2D+00
+ Vector   17  Occ=0.000000D+00  E= 5.799756D-01
+              MO Center= -1.6D-01,  5.7D-01, -4.9D-07, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.482615  2 C  pz                 7     -0.700982  2 C  pz         
-    33     -0.407631  4 H  s                 35      0.407630  5 H  s          
-    37      0.252178  6 H  s                 39     -0.252177  7 H  s          
-    34     -0.227065  4 H  s                 36      0.227065  5 H  s          
-    14     -0.171544  2 C  dxz               31      0.094570  3 O  dyz        
+    11      1.488164  2 C  pz                 7     -0.702311  2 C  pz         
+    33     -0.407768  4 H  s                 35      0.407767  5 H  s          
+    37      0.249639  6 H  s                 39     -0.249639  7 H  s          
+    34     -0.229655  4 H  s                 36      0.229654  5 H  s          
+    14     -0.172105  2 C  dxz               31      0.093982  3 O  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 5.901167D-01
-              MO Center=  2.5D-01,  6.6D-01,  9.1D-07, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 5.900899D-01
+              MO Center=  2.5D-01,  6.6D-01,  8.7D-07, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.664430  2 C  px                 5     -0.732792  2 C  px         
-     1      0.428075  1 H  s                  2      0.398992  1 H  s          
-    33     -0.253157  4 H  s                 35     -0.253159  5 H  s          
-    34     -0.220735  4 H  s                 36     -0.220736  5 H  s          
-    10      0.207258  2 C  py                23      0.202117  3 O  s          
+     9      1.668242  2 C  px                 5     -0.732666  2 C  px         
+     1      0.427938  1 H  s                  2      0.402751  1 H  s          
+    33     -0.252992  4 H  s                 35     -0.252993  5 H  s          
+    34     -0.222718  4 H  s                 36     -0.222719  5 H  s          
+    10      0.208788  2 C  py                23      0.202340  3 O  s          
 
- Vector   19  Occ=0.000000D+00  E= 7.972569D-01
-              MO Center= -6.6D-02, -3.4D-01, -1.8D-06, r^2= 2.8D+00
+ Vector   19  Occ=0.000000D+00  E= 7.971986D-01
+              MO Center= -6.4D-02, -3.4D-01, -1.8D-06, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.490711  2 C  pz                34     -0.870987  4 H  s          
-    36      0.870985  5 H  s                 38      0.720962  6 H  s          
-    40     -0.720960  7 H  s                 37     -0.672853  6 H  s          
-    39      0.672850  7 H  s                  7     -0.594402  2 C  pz         
-    26     -0.446998  3 O  pz                29     -0.269454  3 O  dxz        
+    11      1.483703  2 C  pz                34     -0.868509  4 H  s          
+    36      0.868508  5 H  s                 38      0.719285  6 H  s          
+    40     -0.719283  7 H  s                 37     -0.673762  6 H  s          
+    39      0.673760  7 H  s                  7     -0.592239  2 C  pz         
+    26     -0.447075  3 O  pz                29     -0.270203  3 O  dxz        
 
- Vector   20  Occ=0.000000D+00  E= 8.273808D-01
-              MO Center= -2.2D-01, -9.4D-01,  1.2D-06, r^2= 1.8D+00
+ Vector   20  Occ=0.000000D+00  E= 8.256297D-01
+              MO Center= -2.2D-01, -9.4D-01,  1.3D-06, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.729140  6 H  s                 39      0.729142  7 H  s          
-    23      0.590339  3 O  s                 38     -0.535644  6 H  s          
-    40     -0.535646  7 H  s                  2     -0.481161  1 H  s          
-    25      0.447759  3 O  py                20      0.437528  3 O  px         
-     9     -0.420943  2 C  px                19     -0.311866  3 O  s          
+    37      0.731782  6 H  s                 39      0.731784  7 H  s          
+    23      0.596304  3 O  s                 38     -0.537066  6 H  s          
+    40     -0.537067  7 H  s                  2     -0.476839  1 H  s          
+    25      0.452475  3 O  py                20      0.431185  3 O  px         
+     9     -0.419428  2 C  px                19     -0.314960  3 O  s          
 
- Vector   21  Occ=0.000000D+00  E= 8.911886D-01
-              MO Center=  4.1D-03,  2.3D-01,  3.0D-07, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 8.911154D-01
+              MO Center=  8.7D-03,  2.2D-01,  2.4D-07, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.494333  2 C  px                 2      1.382891  1 H  s          
-    24     -0.864290  3 O  px                 5     -0.706439  2 C  px         
-    34     -0.678182  4 H  s                 36     -0.678180  5 H  s          
-    20      0.618159  3 O  px                 1     -0.421004  1 H  s          
-    33      0.330572  4 H  s                 35      0.330571  5 H  s          
+     9      1.490857  2 C  px                 2      1.375025  1 H  s          
+    24     -0.869441  3 O  px                 5     -0.703083  2 C  px         
+    34     -0.674312  4 H  s                 36     -0.674310  5 H  s          
+    20      0.622434  3 O  px                 1     -0.415450  1 H  s          
+    33      0.329586  4 H  s                 35      0.329585  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 9.310342D-01
-              MO Center= -1.1D-01,  5.5D-01,  1.4D-06, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 9.309210D-01
+              MO Center= -1.2D-01,  5.5D-01,  1.4D-06, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.806875  1 H  s                 23     -0.749645  3 O  s          
-     2     -0.584079  1 H  s                 33      0.534626  4 H  s          
-    35      0.534624  5 H  s                 25     -0.465838  3 O  py         
-    19      0.445934  3 O  s                 21      0.400830  3 O  py         
-     6     -0.328783  2 C  py                 8     -0.293132  2 C  s          
+     1      0.811798  1 H  s                 23     -0.742558  3 O  s          
+     2     -0.596324  1 H  s                 33      0.530175  4 H  s          
+    35      0.530173  5 H  s                 25     -0.462529  3 O  py         
+    19      0.443622  3 O  s                 21      0.400865  3 O  py         
+     6     -0.327588  2 C  py                 8     -0.299035  2 C  s          
 
- Vector   23  Occ=0.000000D+00  E= 9.393443D-01
-              MO Center=  2.0D-01,  3.1D-01, -1.8D-07, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 9.396951D-01
+              MO Center=  2.0D-01,  3.1D-01, -1.6D-07, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.098158  4 H  s                 36     -1.098152  5 H  s          
-    11     -0.825772  2 C  pz                38      0.640007  6 H  s          
-    40     -0.640004  7 H  s                 33     -0.612555  4 H  s          
-    35      0.612555  5 H  s                  7      0.584837  2 C  pz         
-    26      0.497526  3 O  pz                22     -0.476700  3 O  pz         
+    34      1.097733  4 H  s                 36     -1.097728  5 H  s          
+    11     -0.825695  2 C  pz                38      0.641218  6 H  s          
+    40     -0.641215  7 H  s                 33     -0.611690  4 H  s          
+    35      0.611691  5 H  s                  7      0.584283  2 C  pz         
+    26      0.500131  3 O  pz                22     -0.478530  3 O  pz         
 
- Vector   24  Occ=0.000000D+00  E= 9.645898D-01
-              MO Center=  2.0D-01, -1.7D-01, -1.3D-06, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 9.644455D-01
+              MO Center=  2.1D-01, -1.5D-01, -1.3D-06, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.273910  2 C  s                 23      1.131295  3 O  s          
-    34     -0.717764  4 H  s                 36     -0.717772  5 H  s          
-    19     -0.613371  3 O  s                 25     -0.548610  3 O  py         
-     4     -0.518990  2 C  s                 24      0.501764  3 O  px         
-    38     -0.464832  6 H  s                 40     -0.464836  7 H  s          
+     8      1.276962  2 C  s                 23      1.115276  3 O  s          
+    34     -0.725603  4 H  s                 36     -0.725610  5 H  s          
+    19     -0.605172  3 O  s                 25     -0.548905  3 O  py         
+     4     -0.520581  2 C  s                 24      0.500248  3 O  px         
+    38     -0.458542  6 H  s                 40     -0.458545  7 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.033684D+00
-              MO Center= -1.7D-02,  6.0D-01, -1.3D-06, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 1.033872D+00
+              MO Center= -1.7D-02,  6.0D-01, -1.5D-06, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.841124  2 C  s                  4     -1.693730  2 C  s          
-     2     -1.230185  1 H  s                 34     -1.148017  4 H  s          
-    36     -1.148021  5 H  s                 10      0.676443  2 C  py         
-    25      0.528530  3 O  py                21     -0.433161  3 O  py         
-    23     -0.384113  3 O  s                 38      0.284108  6 H  s          
+     8      3.833538  2 C  s                  4     -1.690346  2 C  s          
+     2     -1.228997  1 H  s                 34     -1.146873  4 H  s          
+    36     -1.146877  5 H  s                 10      0.671963  2 C  py         
+    25      0.532414  3 O  py                21     -0.435059  3 O  py         
+    23     -0.397655  3 O  s                 38      0.289329  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.075405D+00
-              MO Center=  1.7D-01, -3.2D-01,  5.0D-07, r^2= 2.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.075018D+00
+              MO Center=  1.7D-01, -3.2D-01,  5.3D-07, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.552995  3 O  pz                22     -0.856897  3 O  pz         
-    38      0.698623  6 H  s                 40     -0.698620  7 H  s          
-    34     -0.460555  4 H  s                 36      0.460554  5 H  s          
-     7     -0.362256  2 C  pz                14      0.314663  2 C  dxz        
-    33      0.297912  4 H  s                 35     -0.297910  5 H  s          
+    26      1.553006  3 O  pz                22     -0.855921  3 O  pz         
+    38      0.697430  6 H  s                 40     -0.697426  7 H  s          
+    34     -0.464620  4 H  s                 36      0.464617  5 H  s          
+     7     -0.364691  2 C  pz                14      0.314397  2 C  dxz        
+    33      0.298190  4 H  s                 35     -0.298188  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.107785D+00
-              MO Center= -2.2D-01, -5.7D-01,  8.8D-07, r^2= 2.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.106449D+00
+              MO Center= -2.3D-01, -5.6D-01,  1.1D-06, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.526356  2 C  s                 25     -1.417258  3 O  py         
-    23      1.218511  3 O  s                 24     -0.873961  3 O  px         
-     4     -0.837770  2 C  s                 38     -0.717839  6 H  s          
-    40     -0.717844  7 H  s                  2     -0.659712  1 H  s          
-    19     -0.655767  3 O  s                 21      0.487945  3 O  py         
+     8      2.540821  2 C  s                 25     -1.409150  3 O  py         
+    23      1.230908  3 O  s                 24     -0.869910  3 O  px         
+     4     -0.845786  2 C  s                 38     -0.721761  6 H  s          
+    40     -0.721767  7 H  s                  2     -0.667730  1 H  s          
+    19     -0.663132  3 O  s                 21      0.485507  3 O  py         
 
- Vector   28  Occ=0.000000D+00  E= 1.439237D+00
-              MO Center=  1.4D-02,  6.9D-02,  1.2D-10, r^2= 1.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.439325D+00
+              MO Center=  1.5D-02,  6.9D-02, -6.0D-08, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.188526  2 C  s                 23     -2.832089  3 O  s          
-    25     -1.019079  3 O  py                19      0.942181  3 O  s          
-     4     -0.892868  2 C  s                 10     -0.766405  2 C  py         
-    28      0.767736  3 O  dxy               13     -0.697572  2 C  dxy        
-    30      0.463874  3 O  dyy               34     -0.461742  4 H  s          
+     8      3.177636  2 C  s                 23     -2.817027  3 O  s          
+    25     -1.016753  3 O  py                19      0.936074  3 O  s          
+     4     -0.889440  2 C  s                 28      0.771498  3 O  dxy        
+    10     -0.766660  2 C  py                13     -0.702426  2 C  dxy        
+    30      0.461363  3 O  dyy               34     -0.460994  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.523376D+00
-              MO Center=  1.1D-01, -2.0D-01, -3.6D-07, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 1.522237D+00
+              MO Center=  1.1D-01, -2.0D-01, -3.9D-07, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.992100  3 O  dyz               16      0.944670  2 C  dyz        
-    29      0.787953  3 O  dxz               26      0.435998  3 O  pz         
-    14     -0.332960  2 C  dxz               37      0.166403  6 H  s          
-    39     -0.166407  7 H  s                 33     -0.117229  4 H  s          
-    35      0.117233  5 H  s                 38      0.114202  6 H  s          
+    31     -0.992993  3 O  dyz               16      0.944342  2 C  dyz        
+    29      0.787101  3 O  dxz               26      0.437564  3 O  pz         
+    14     -0.330938  2 C  dxz               37      0.166257  6 H  s          
+    39     -0.166261  7 H  s                 33     -0.116772  4 H  s          
+    35      0.116777  5 H  s                 38      0.114927  6 H  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.541175D+00
-              MO Center=  5.9D-02, -2.3D-01,  4.6D-07, r^2= 1.4D+00
+ Vector   30  Occ=0.000000D+00  E= 1.540015D+00
+              MO Center=  6.0D-02, -2.2D-01,  4.2D-07, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.647975  3 O  s                  8     -2.189158  2 C  s          
-    19     -0.914452  3 O  s                 13     -0.698428  2 C  dxy        
-    25      0.686459  3 O  py                28      0.682892  3 O  dxy        
-    32     -0.654675  3 O  dzz               10      0.584997  2 C  py         
-     4      0.544106  2 C  s                 30     -0.353923  3 O  dyy        
+    23      2.668296  3 O  s                  8     -2.215647  2 C  s          
+    19     -0.920643  3 O  s                 13     -0.696764  2 C  dxy        
+    25      0.698322  3 O  py                28      0.680557  3 O  dxy        
+    32     -0.653076  3 O  dzz               10      0.593601  2 C  py         
+     4      0.550689  2 C  s                 30     -0.357349  3 O  dyy        
 
- Vector   31  Occ=0.000000D+00  E= 1.940875D+00
-              MO Center= -4.1D-02,  2.3D-03, -2.1D-07, r^2= 1.3D+00
+ Vector   31  Occ=0.000000D+00  E= 1.941888D+00
+              MO Center= -4.1D-02,  4.7D-03, -3.5D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.084646  3 O  s                  8     -1.190115  2 C  s          
-    19     -0.896515  3 O  s                 27     -0.769750  3 O  dxx        
-    24     -0.566452  3 O  px                12     -0.509524  2 C  dxx        
-     1      0.469469  1 H  s                 25      0.456429  3 O  py         
-     9      0.453816  2 C  px                13     -0.424139  2 C  dxy        
+    23      2.081831  3 O  s                  8     -1.194545  2 C  s          
+    19     -0.896771  3 O  s                 27     -0.769656  3 O  dxx        
+    24     -0.559689  3 O  px                12     -0.507933  2 C  dxx        
+     1      0.470405  1 H  s                 25      0.466180  3 O  py         
+     9      0.448172  2 C  px                37     -0.422287  6 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.044171D+00
-              MO Center=  7.3D-02,  2.0D-01, -1.2D-07, r^2= 1.4D+00
+ Vector   32  Occ=0.000000D+00  E= 2.045515D+00
+              MO Center=  7.2D-02,  2.0D-01, -1.9D-07, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.007603  3 O  s                 17      0.678957  2 C  dzz        
-    15     -0.617302  2 C  dyy               24     -0.587549  3 O  px         
-     9      0.523926  2 C  px                13     -0.511467  2 C  dxy        
-    30     -0.477647  3 O  dyy               32      0.438385  3 O  dzz        
-    37     -0.433080  6 H  s                 39     -0.433077  7 H  s          
+    23      1.025101  3 O  s                 17      0.680131  2 C  dzz        
+    15     -0.615194  2 C  dyy               24     -0.590114  3 O  px         
+     9      0.527475  2 C  px                13     -0.510391  2 C  dxy        
+    30     -0.477507  3 O  dyy               32      0.441839  3 O  dzz        
+    37     -0.437220  6 H  s                 39     -0.437217  7 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.085954D+00
-              MO Center=  2.5D-02,  2.1D-01,  4.4D-07, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.088456D+00
+              MO Center=  2.5D-02,  2.1D-01,  4.7D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.078233  2 C  dxz               16     -1.043756  2 C  dyz        
-    26     -0.868300  3 O  pz                29      0.819705  3 O  dxz        
-    31     -0.803181  3 O  dyz               11      0.788567  2 C  pz         
-    37     -0.326237  6 H  s                 39      0.326242  7 H  s          
-    33     -0.320842  4 H  s                 35      0.320845  5 H  s          
+    14      1.074177  2 C  dxz               16     -1.050495  2 C  dyz        
+    26     -0.867016  3 O  pz                29      0.813620  3 O  dxz        
+    31     -0.811368  3 O  dyz               11      0.786324  2 C  pz         
+    37     -0.324617  6 H  s                 39      0.324622  7 H  s          
+    33     -0.320128  4 H  s                 35      0.320131  5 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.248153D+00
-              MO Center=  2.3D-02, -8.6D-02,  1.4D-08, r^2= 1.5D+00
+ Vector   34  Occ=0.000000D+00  E= 2.248175D+00
+              MO Center=  2.5D-02, -1.0D-01,  1.7D-07, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.775731  3 O  s                 28      1.049424  3 O  dxy        
-     8     -0.967980  2 C  s                 12      0.715274  2 C  dxx        
-    27     -0.587066  3 O  dxx               19     -0.555603  3 O  s          
-    37     -0.538369  6 H  s                 39     -0.538368  7 H  s          
-    17     -0.469151  2 C  dzz                1     -0.464353  1 H  s          
+    23      1.783399  3 O  s                 28      1.064885  3 O  dxy        
+     8     -0.978555  2 C  s                 12      0.707402  2 C  dxx        
+    27     -0.588956  3 O  dxx               19     -0.557746  3 O  s          
+    37     -0.539740  6 H  s                 39     -0.539740  7 H  s          
+    17     -0.459815  2 C  dzz                1     -0.454415  1 H  s          
 
- Vector   35  Occ=0.000000D+00  E= 2.281749D+00
-              MO Center=  1.1D-01,  6.9D-01, -5.5D-07, r^2= 1.1D+00
+ Vector   35  Occ=0.000000D+00  E= 2.280914D+00
+              MO Center=  1.1D-01,  6.9D-01, -5.6D-07, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.491730  2 C  dxz               16      1.196060  2 C  dyz        
-    33     -0.642871  4 H  s                 35      0.642875  5 H  s          
-    31      0.564989  3 O  dyz               11      0.347945  2 C  pz         
-    29     -0.187115  3 O  dxz                7      0.139329  2 C  pz         
-    34      0.106194  4 H  s                 36     -0.106194  5 H  s          
+    14      1.494474  2 C  dxz               16      1.190985  2 C  dyz        
+    33     -0.643370  4 H  s                 35      0.643373  5 H  s          
+    31      0.573049  3 O  dyz               11      0.351739  2 C  pz         
+    29     -0.170949  3 O  dxz                7      0.139293  2 C  pz         
+    34      0.104783  4 H  s                 36     -0.104783  5 H  s          
 
- Vector   36  Occ=0.000000D+00  E= 2.303412D+00
-              MO Center=  2.1D-02,  4.2D-01,  5.3D-07, r^2= 1.3D+00
+ Vector   36  Occ=0.000000D+00  E= 2.302003D+00
+              MO Center=  1.9D-02,  4.4D-01,  4.5D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.420332  2 C  dxy               28      1.045050  3 O  dxy        
-     1      0.607143  1 H  s                 17      0.556601  2 C  dzz        
-    23      0.510966  3 O  s                 12     -0.482523  2 C  dxx        
-     8     -0.359263  2 C  s                 33     -0.264290  4 H  s          
-    35     -0.264283  5 H  s                 37     -0.182648  6 H  s          
+    13      1.418621  2 C  dxy               28      1.025567  3 O  dxy        
+     1      0.615345  1 H  s                 17      0.563943  2 C  dzz        
+    12     -0.496318  2 C  dxx               23      0.472234  3 O  s          
+     8     -0.340367  2 C  s                 33     -0.267940  4 H  s          
+    35     -0.267935  5 H  s                 37     -0.170188  6 H  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.518359D+00
-              MO Center=  2.3D-02, -7.2D-01, -3.0D-08, r^2= 9.6D-01
+ Vector   37  Occ=0.000000D+00  E= 2.517980D+00
+              MO Center=  2.2D-02, -7.2D-01, -6.4D-08, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.636809  3 O  dxz               31      1.395704  3 O  dyz        
-    37     -0.923289  6 H  s                 39      0.923289  7 H  s          
-    26     -0.877596  3 O  pz                14     -0.327377  2 C  dxz        
-    11      0.145218  2 C  pz                16      0.118786  2 C  dyz        
-    33      0.075971  4 H  s                 35     -0.075972  5 H  s          
+    29      1.643035  3 O  dxz               31      1.384409  3 O  dyz        
+    37     -0.924781  6 H  s                 39      0.924782  7 H  s          
+    26     -0.885657  3 O  pz                14     -0.335730  2 C  dxz        
+    11      0.143562  2 C  pz                16      0.104642  2 C  dyz        
+    33      0.080223  4 H  s                 35     -0.080223  5 H  s          
 
- Vector   38  Occ=0.000000D+00  E= 2.715636D+00
-              MO Center=  5.6D-02, -4.9D-02,  7.6D-08, r^2= 1.5D+00
+ Vector   38  Occ=0.000000D+00  E= 2.715674D+00
+              MO Center=  5.6D-02, -4.9D-02,  6.4D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -1.964421  3 O  s                  8      1.788877  2 C  s          
-    25     -1.538662  3 O  py                30     -0.992132  3 O  dyy        
-    15      0.939339  2 C  dyy               10     -0.875497  2 C  py         
-    32      0.807633  3 O  dzz                6     -0.684810  2 C  py         
-    27      0.595590  3 O  dxx               17     -0.553791  2 C  dzz        
+    23     -1.964746  3 O  s                  8      1.788923  2 C  s          
+    25     -1.535602  3 O  py                30     -0.992441  3 O  dyy        
+    15      0.939752  2 C  dyy               10     -0.875084  2 C  py         
+    32      0.808692  3 O  dzz                6     -0.684257  2 C  py         
+    27      0.595212  3 O  dxx               17     -0.553721  2 C  dzz        
 
- Vector   39  Occ=0.000000D+00  E= 3.689611D+00
-              MO Center=  6.3D-02, -6.7D-01,  9.2D-09, r^2= 1.2D+00
+ Vector   39  Occ=0.000000D+00  E= 3.689468D+00
+              MO Center=  6.3D-02, -6.7D-01, -1.0D-08, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      4.913146  3 O  s                 27     -1.784412  3 O  dxx        
-    32     -1.723952  3 O  dzz               30     -1.581535  3 O  dyy        
-     8     -0.888868  2 C  s                  4      0.688294  2 C  s          
-    18     -0.511727  3 O  s                 38     -0.497362  6 H  s          
-    40     -0.497362  7 H  s                 10      0.476849  2 C  py         
+    23      4.915386  3 O  s                 27     -1.784917  3 O  dxx        
+    32     -1.723852  3 O  dzz               30     -1.582029  3 O  dyy        
+     8     -0.890744  2 C  s                  4      0.687438  2 C  s          
+    18     -0.511826  3 O  s                 38     -0.497970  6 H  s          
+    40     -0.497971  7 H  s                 10      0.476968  2 C  py         
 
- Vector   40  Occ=0.000000D+00  E= 4.227195D+00
-              MO Center=  4.6D-02,  7.2D-01,  5.5D-08, r^2= 9.5D-01
+ Vector   40  Occ=0.000000D+00  E= 4.227080D+00
+              MO Center=  4.6D-02,  7.2D-01,  3.5D-08, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      2.864855  2 C  s                  8      2.417550  2 C  s          
-    15     -1.999758  2 C  dyy               12     -1.826089  2 C  dxx        
-    17     -1.818923  2 C  dzz               23     -1.234194  3 O  s          
-    30      0.670640  3 O  dyy               34     -0.540161  4 H  s          
-    36     -0.540161  5 H  s                  2     -0.527003  1 H  s          
+     4      2.864867  2 C  s                  8      2.419888  2 C  s          
+    15     -1.999208  2 C  dyy               12     -1.826742  2 C  dxx        
+    17     -1.819271  2 C  dzz               23     -1.233394  3 O  s          
+    30      0.669723  3 O  dyy               34     -0.540743  4 H  s          
+    36     -0.540744  5 H  s                  2     -0.527130  1 H  s          
 
 
  center of mass
  --------------
- x =   0.06287668 y =  -0.06519772 z =   0.00000003
+ x =   0.06243193 y =  -0.06522547 z =   0.00000000
 
  moments of inertia (a.u.)
  ------------------
-          85.302017425280          -2.070314816603          -0.000000836489
-          -2.070314816603          17.427525963523          -0.000004877321
-          -0.000000836489          -0.000004877321          82.175103160899
+          85.230500867574          -2.036616639717          -0.000000914881
+          -2.036616639717          17.449956376579          -0.000004732540
+          -0.000000914881          -0.000004732540          82.082408710968
 
      Multipole analysis of the density
      ---------------------------------
@@ -7331,16 +7400,16 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -9.000000     -9.000000     19.000000
 
-     1   1 0 0     -0.741687     -0.620305     -0.620305      0.498923
-     1   0 1 0     -0.762169     -0.321037     -0.321037     -0.120096
-     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000001
+     1   1 0 0     -0.739588     -0.615899     -0.615899      0.492210
+     1   0 1 0     -0.757589     -0.318534     -0.318534     -0.120520
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
 
-     2   2 0 0     -8.410189     -7.724038     -7.724038      7.037886
-     2   1 1 0      1.848629     -0.398393     -0.398393      2.645415
+     2   2 0 0     -8.406656     -7.722388     -7.722388      7.038119
+     2   1 1 0      1.839000     -0.390842     -0.390842      2.620683
      2   1 0 1      0.000000     -0.000000     -0.000000      0.000001
-     2   0 2 0     -4.651939    -26.331056    -26.331056     48.010174
-     2   0 1 1      0.000000     -0.000002     -0.000002      0.000004
-     2   0 0 2     -6.203843     -8.200634     -8.200634     10.197425
+     2   0 2 0     -4.682284    -26.299808    -26.299808     47.917332
+     2   0 1 1      0.000000     -0.000001     -0.000001      0.000003
+     2   0 0 2     -6.186939     -8.203000     -8.203000     10.219060
 
 
  Parallel integral file used       9 records with       0 large values
@@ -7357,7 +7426,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -7397,7 +7466,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -7419,94 +7488,94 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   wavefunction    = closed shell
 
 nuclear repulsion gradient  
-     1.783175    -0.970275     0.000000
-     0.004915    -5.656591    -0.000001
-    -2.194346     5.687523     0.000001
-    -0.936693    -0.916390    -1.565722
-    -0.936693    -0.916389     1.565722
-     1.139821     1.386061     2.150346
-     1.139821     1.386062    -2.150347
+     1.785955    -0.968902     0.000000
+     0.007663    -5.664128    -0.000000
+    -2.192426     5.703735     0.000001
+    -0.938526    -0.914918    -1.567164
+    -0.938527    -0.914917     1.567164
+     1.137930     1.379565     2.155147
+     1.137930     1.379565    -2.155148
 
 weighted density gradient  
-     0.172243    -0.060043     0.000000
-     0.018903    -0.018804    -0.000000
-    -0.262599    -0.031223     0.000000
-    -0.091640    -0.054132    -0.154322
-    -0.091640    -0.054132     0.154322
-     0.127367     0.109167     0.223582
-     0.127367     0.109167    -0.223583
+     0.172559    -0.059645     0.000000
+     0.019456    -0.019808    -0.000000
+    -0.262147    -0.029361     0.000000
+    -0.091966    -0.053585    -0.154553
+    -0.091966    -0.053585     0.154553
+     0.127032     0.107992     0.224482
+     0.127032     0.107992    -0.224482
 
 kinetic energy gradient  
-    -4.574184     2.219948    -0.000000
-    -0.144778    10.060356     0.000004
-     5.242979   -10.622089    -0.000004
-     2.408670     2.096978     4.050457
-     2.408671     2.096976    -4.050458
-    -2.670680    -2.926084    -4.990351
-    -2.670679    -2.926084     4.990353
+    -4.581493     2.211663    -0.000001
+    -0.158797    10.085102     0.000003
+     5.236137   -10.663671    -0.000004
+     2.415433     2.086516     4.054783
+     2.415433     2.086516    -4.054783
+    -2.663356    -2.903063    -5.007687
+    -2.663356    -2.903063     5.007689
 
 2-electron gradient  
-     2.666538    -1.209473     0.000000
-     0.126876    -4.417454    -0.000003
-    -2.809251     5.021501     0.000003
-    -1.408212    -1.144376    -2.374899
-    -1.408212    -1.144375     2.374900
-     1.416131     1.447089     2.654517
-     1.416130     1.447089    -2.654518
+     2.671058    -1.203225     0.000000
+     0.137155    -4.433486    -0.000003
+    -2.805110     5.044722     0.000003
+    -1.412854    -1.136226    -2.377692
+    -1.412854    -1.136225     2.377693
+     1.411303     1.432220     2.665776
+     1.411303     1.432219    -2.665777
 
 DFT CD+XC gradient
-    -0.101096     0.035834    -0.000000
-    -0.004379    -0.016173     0.000000
-     0.103430     0.011719    -0.000000
-     0.052912     0.032385     0.089277
-     0.052912     0.032385    -0.089277
-    -0.051890    -0.048075    -0.097229
-    -0.051890    -0.048075     0.097229
+    -0.101254     0.035590    -0.000000
+    -0.004669    -0.015542     0.000000
+     0.103190     0.010877    -0.000000
+     0.053075     0.032068     0.089361
+     0.053075     0.032068    -0.089361
+    -0.051708    -0.047530    -0.097595
+    -0.051708    -0.047530     0.097595
 
 nuclear-cosmo charge gradient  
-    -0.051794     0.045186    -0.000000
-     0.029649     0.135109     0.000000
-     0.130480     0.021478     0.000000
-     0.038036     0.039469     0.049058
-     0.038036     0.039469    -0.049058
-    -0.092203    -0.140355    -0.186685
-    -0.092203    -0.140355     0.186685
+    -0.052380     0.044935    -0.000000
+     0.031558     0.136225     0.000000
+     0.129575     0.022823     0.000000
+     0.038779     0.039334     0.050238
+     0.038779     0.039334    -0.050238
+    -0.093156    -0.141325    -0.188239
+    -0.093156    -0.141325     0.188239
 
 electron-cosmo charge gradient  
-     0.104148    -0.059433     0.000000
-    -0.030584    -0.084933    -0.000000
-    -0.209216    -0.088618     0.000000
-    -0.061983    -0.052825    -0.092980
-    -0.061983    -0.052825     0.092980
-     0.129809     0.169317     0.240412
-     0.129809     0.169317    -0.240412
+     0.104816    -0.058880     0.000000
+    -0.032084    -0.085469    -0.000000
+    -0.207753    -0.089328     0.000000
+    -0.062852    -0.052293    -0.094204
+    -0.062852    -0.052293     0.094204
+     0.130362     0.169131     0.241984
+     0.130362     0.169131    -0.241984
 
 cosmo charge-cosmo charge gradient  
-     0.001154    -0.001300    -0.000000
-    -0.000439    -0.002949    -0.000000
-    -0.000603     0.000102    -0.000000
-    -0.000961    -0.000951    -0.000916
-    -0.000961    -0.000951     0.000916
-     0.000905     0.003025     0.005477
-     0.000905     0.003025    -0.005477
+     0.001296    -0.001336     0.000000
+    -0.000390    -0.003629    -0.000000
+    -0.000858     0.000116    -0.000000
+    -0.001035    -0.000970    -0.001006
+    -0.001035    -0.000970     0.001006
+     0.001011     0.003394     0.006150
+     0.001011     0.003394    -0.006150
 
 cosmo SMD gradient  
-     0.000015    -0.000164    -0.000000
-     0.000124     0.001460     0.000000
-    -0.000248     0.000283    -0.000000
-     0.000015    -0.000316     0.000053
-     0.000015    -0.000316    -0.000053
-     0.000039    -0.000473    -0.000226
-     0.000039    -0.000473     0.000226
+     0.000015    -0.000169    -0.000000
+     0.000126     0.001469     0.000000
+    -0.000246     0.000289    -0.000000
+     0.000014    -0.000319     0.000053
+     0.000014    -0.000319    -0.000053
+     0.000038    -0.000475    -0.000226
+     0.000038    -0.000475     0.000226
 
 total DFT gradient
-     0.000198     0.000278     0.000000
-     0.000287     0.000020    -0.000000
-     0.000625     0.000675     0.000000
-     0.000145    -0.000159     0.000007
-     0.000145    -0.000159    -0.000007
-    -0.000701    -0.000328    -0.000158
-    -0.000701    -0.000328     0.000158
+     0.000573     0.000033     0.000000
+     0.000018     0.000733    -0.000000
+     0.000362     0.000202     0.000000
+     0.000068    -0.000393    -0.000185
+     0.000068    -0.000393     0.000185
+    -0.000544    -0.000091    -0.000208
+    -0.000544    -0.000091     0.000208
 
 
 
@@ -7514,26 +7583,27 @@ total DFT gradient
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 H      -1.868780   2.083792   0.000000    0.000198   0.000278   0.000000
-   2 C       0.083230   1.447743   0.000000    0.000287   0.000020  -0.000000
-   3 O       0.135997  -1.342761  -0.000000    0.000625   0.000675   0.000000
-   4 H       1.090043   2.003932   1.698568    0.000145  -0.000159   0.000007
-   5 H       1.090043   2.003932  -1.698568    0.000145  -0.000159  -0.000007
-   6 H      -0.699870  -2.078062  -1.487811   -0.000701  -0.000328  -0.000158
-   7 H      -0.699869  -2.078062   1.487810   -0.000701  -0.000328   0.000158
+   1 H      -1.870080   2.080055  -0.000000    0.000573   0.000033   0.000000
+   2 C       0.082118   1.447715   0.000000    0.000018   0.000733  -0.000000
+   3 O       0.135832  -1.342801  -0.000000    0.000362   0.000202   0.000000
+   4 H       1.090104   2.000140   1.698444    0.000068  -0.000393  -0.000185
+   5 H       1.090104   2.000139  -1.698444    0.000068  -0.000393   0.000185
+   6 H      -0.698643  -2.072366  -1.491583   -0.000544  -0.000091  -0.000208
+   7 H      -0.698643  -2.072366   1.491582   -0.000544  -0.000091   0.000208
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.18   |       0.30   |
+                 |  CPU   |       0.02   |       0.28   |
                  ----------------------------------------
-                 |  WALL  |       0.18   |       0.30   |
+                 |  WALL  |       0.02   |       0.28   |
                  ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4    -116.08118952 -3.7D-05  0.00047  0.00016  0.00478  0.01262     41.6
-                                              ok                    
+@    4    -116.08101058 -2.7D-05  0.00039  0.00017  0.00436  0.01060     37.4
+                                     ok       ok                    
 
 
 
@@ -7544,28 +7614,36 @@ total DFT gradient
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.08641    0.00004
-    2 Stretch                  2     3                       1.47694    0.00009
-    3 Stretch                  2     4                       1.08554   -0.00003
-    4 Stretch                  2     5                       1.08554   -0.00003
-    5 Stretch                  3     6                       0.98332    0.00047
-    6 Stretch                  3     7                       0.98332    0.00047
-    7 Bend                     1     2     3               109.13118    0.00004
-    8 Bend                     1     2     4               112.49801   -0.00002
-    9 Bend                     1     2     5               112.49802   -0.00002
-   10 Bend                     2     3     6               112.77604    0.00012
-   11 Bend                     2     3     7               112.77604    0.00012
-   12 Bend                     3     2     4               105.17701   -0.00000
-   13 Bend                     3     2     5               105.17698   -0.00000
-   14 Bend                     4     2     5               111.79033    0.00002
-   15 Bend                     6     3     7               106.38851   -0.00019
-   16 Torsion                  1     2     3     6          60.27131   -0.00004
-   17 Torsion                  1     2     3     7         -60.27133    0.00004
-   18 Torsion                  4     2     3     6        -178.81435   -0.00005
-   19 Torsion                  4     2     3     7          60.64301    0.00003
-   20 Torsion                  5     2     3     6         -60.64302   -0.00003
-   21 Torsion                  5     2     3     7         178.81434    0.00005
-
+    1 Stretch                  1     2                       1.08590   -0.00039
+    2 Stretch                  2     3                       1.47695    0.00009
+    3 Stretch                  2     4                       1.08525   -0.00029
+    4 Stretch                  2     5                       1.08525   -0.00029
+    5 Stretch                  3     6                       0.98339    0.00034
+    6 Stretch                  3     7                       0.98339    0.00034
+    7 Bend                     1     2     3               109.05048   -0.00003
+    8 Bend                     1     2     4               112.61754    0.00006
+    9 Bend                     1     2     5               112.61754    0.00006
+   10 Bend                     2     3     6               112.57392    0.00001
+   11 Bend                     2     3     7               112.57391    0.00001
+   12 Bend                     3     2     4               105.06160   -0.00011
+   13 Bend                     3     2     5               105.06158   -0.00011
+   14 Bend                     4     2     5               111.82288    0.00010
+   15 Bend                     6     3     7               106.76627   -0.00004
+   16 Torsion                  1     2     3     6          60.37027   -0.00002
+   17 Torsion                  1     2     3     7         -60.37028    0.00002
+   18 Torsion                  4     2     3     6        -178.68175   -0.00003
+   19 Torsion                  4     2     3     7          60.57770    0.00002
+   20 Torsion                  5     2     3     6         -60.57772   -0.00002
+   21 Torsion                  5     2     3     7         178.68173    0.00003
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
                                  NWChem DFT Module
                                  -----------------
@@ -7599,33 +7677,18 @@ total DFT gradient
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -1.86906740    2.08377317   -0.00000008     1.200
-     2    0.08271348    1.44736861   -0.00000001     1.850
-     3    0.13390060   -1.34306313   -0.00000001     1.520
-     4    1.09018006    2.00311729    1.69842569     1.200
-     5    1.09018019    2.00311717   -1.69842568     1.200
-     6   -0.69855653   -2.07689898   -1.48878616     1.200
-     7   -0.69855632   -2.07689935    1.48878625     1.200
+     1   -1.87036098    2.08129622   -0.00000009     1.200
+     2    0.08208581    1.44637487   -0.00000000     1.850
+     3    0.13393468   -1.34299820   -0.00000001     1.520
+     4    1.09043969    2.00090253    1.69845884     1.200
+     5    1.09043980    2.00090246   -1.69845880     1.200
+     6   -0.69787258   -2.07298142   -1.49171699     1.200
+     7   -0.69787234   -2.07298167    1.49171705     1.200
  number of segments per atom =        128
  number of   points per atom =        128
  atom (   nspa,  nppa )
@@ -7638,13 +7701,28 @@ total DFT gradient
     6 (     72,     0 )       0
     7 (     72,     0 )       0
  number of -cosmo- surface points =      416
- molecular surface =     65.151 angstrom**2
- molecular volume  =     31.300 angstrom**3
+ molecular surface =     65.111 angstrom**2
+ molecular volume  =     31.276 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
- G(SMD-CDS) energy (kcal/mol)  =     3.230
- SMD-CDS SASA (angstrom**2)    =    89.779
+ G(SMD-CDS) energy (kcal/mol)  =     3.229
+ SMD-CDS SASA (angstrom**2)    =    89.769
 
   Caching 1-el integrals 
 
@@ -7659,7 +7737,7 @@ total DFT gradient
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -7699,7 +7777,7 @@ total DFT gradient
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -7715,66 +7793,66 @@ total DFT gradient
 
 
 
-   Time after variat. SCF:     41.7
-   Time prior to 1st pass:     41.7
+   Time after variat. SCF:     37.5
+   Time prior to 1st pass:     37.5
 
  Integral file          = ./CH3OH2pWat_SMD_M062X_opt_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   = 143629
+ Max. records in memory =      5        Max. records in file   = 120028
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
- #quartets = 3.198D+04 #integrals = 2.884D+05 #direct =  0.0% #cached =100.0%
+ #quartets = 3.198D+04 #integrals = 2.885D+05 #direct =  0.0% #cached =100.0%
 
 
-File balance: exchanges=     0  moved=     0  time=   0.0
+File balance: exchanges=     4  moved=     0  time=   0.0
 
 
  Grid_pts file          = ./CH3OH2pWat_SMD_M062X_opt_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     14        Max. recs in file   =    765967
+ Max. records in memory =     14        Max. recs in file   =    640101
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667244
+           Heap Space remaining (MW):       12.60            12601716
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.9507390974 -1.62D+02  3.62D-03  9.32D-03    42.0
- d= 0,ls=0.0,diis     2   -115.9526996801 -1.96D-03  4.91D-04  6.30D-04    42.2
- d= 0,ls=0.0,diis     3   -115.9527775533 -7.79D-05  1.68D-04  3.89D-05    42.3
- d= 0,ls=0.0,diis     4   -115.9527814390 -3.89D-06  4.66D-05  1.68D-05    42.5
- d= 0,ls=0.0,diis     5   -115.9527829069 -1.47D-06  1.23D-05  4.91D-07    42.7
- d= 0,ls=0.0,diis     6   -115.9527829634 -5.65D-08  2.14D-06  1.26D-08    42.9
+ d= 0,ls=0.0,diis     1   -115.9507993895 -1.62D+02  3.57D-03  9.03D-03    37.9
+ d= 0,ls=0.0,diis     2   -115.9527035293 -1.90D-03  4.85D-04  6.03D-04    38.1
+ d= 0,ls=0.0,diis     3   -115.9527787468 -7.52D-05  1.65D-04  3.58D-05    38.3
+ d= 0,ls=0.0,diis     4   -115.9527824288 -3.68D-06  4.47D-05  1.54D-05    38.5
+ d= 0,ls=0.0,diis     5   -115.9527837671 -1.34D-06  1.20D-05  4.92D-07    38.8
+ d= 0,ls=0.0,diis     6   -115.9527838234 -5.63D-08  1.91D-06  7.22D-09    39.0
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667244
+           Heap Space remaining (MW):       12.60            12601284
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -116.0795153136 -1.27D-01  3.09D-03  6.87D-03    43.3
- d= 0,ls=0.0,diis     2   -116.0811169115 -1.60D-03  6.79D-04  3.63D-04    43.8
- d= 0,ls=0.0,diis     3   -116.0811905937 -7.37D-05  2.26D-04  3.33D-05    44.2
- d= 0,ls=0.0,diis     4   -116.0811905738  1.99D-08  4.37D-05  9.97D-06    44.7
- d= 0,ls=0.0,diis     5   -116.0811922015 -1.63D-06  1.36D-05  4.97D-07    45.1
- d= 0,ls=0.0,diis     6   -116.0811921966  4.86D-09  3.06D-06  5.72D-08    45.6
+ d= 0,ls=0.0,diis     1   -116.0793720399 -1.27D-01  3.06D-03  6.74D-03    39.3
+ d= 0,ls=0.0,diis     2   -116.0809387634 -1.57D-03  6.70D-04  3.54D-04    39.6
+ d= 0,ls=0.0,diis     3   -116.0810092720 -7.05D-05  2.23D-04  3.15D-05    39.9
+ d= 0,ls=0.0,diis     4   -116.0810088861  3.86D-07  4.20D-05  9.22D-06    40.2
+ d= 0,ls=0.0,diis     5   -116.0810103336 -1.45D-06  1.33D-05  4.96D-07    40.4
+ d= 0,ls=0.0,diis     6   -116.0810102893  4.43D-08  2.90D-06  5.07D-08    40.7
 
 
-         Total DFT energy =     -116.081192196632
-      One electron energy =     -238.716981386300
-           Coulomb energy =       96.349345492972
-    Exchange-Corr. energy =      -15.503534233396
- Nuclear repulsion energy =       46.275208091085
+         Total DFT energy =     -116.081010289279
+      One electron energy =     -238.743341197952
+           Coulomb energy =       96.360057449274
+    Exchange-Corr. energy =      -15.503656916578
+ Nuclear repulsion energy =       46.284446595267
 
-             COSMO energy =       -4.485230160994
+             COSMO energy =       -4.478516219290
 
- Numeric. integr. density =       18.000001079683
+ Numeric. integr. density =       18.000001074576
 
-     Total iterative time =      3.9s
+     Total iterative time =      3.2s
 
 
                                 COSMO-SMD solvation results
@@ -7782,420 +7860,420 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952782963413
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950727905624
-                               delta internal energy  =         0.002055057788 (    1.29 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086339679594
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135611773969 (  -85.10 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -116.081192196632
-                       G(SMD-CDS) energy contribution =         0.005147482961 (    3.23 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.128409233220 (  -80.58 kcal/mol)
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952783823395
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950769515028
+                               delta internal energy  =         0.002014308367 (    1.26 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086155709885
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135386194857 (  -84.96 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -116.081010289279
+                       G(SMD-CDS) energy contribution =         0.005145420606 (    3.23 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.128226465884 (  -80.46 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.978489D+01
-              MO Center=  7.1D-02, -7.1D-01, -5.2D-09, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.978528D+01
+              MO Center=  7.1D-02, -7.1D-01, -3.7D-09, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     18      0.993940  3 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.062675D+01
-              MO Center=  4.4D-02,  7.7D-01, -5.3D-09, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.062683D+01
+              MO Center=  4.3D-02,  7.7D-01, -7.7D-10, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.993987  2 C  s                  4      0.041113  2 C  s          
+     3      0.993987  2 C  s                  4      0.041116  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.280068D+00
-              MO Center= -3.5D-02, -6.6D-01, -2.9D-08, r^2= 5.6D-01
+ Vector    3  Occ=2.000000D+00  E=-1.280529D+00
+              MO Center= -3.5D-02, -6.6D-01, -1.3D-08, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.481942  3 O  s                 23      0.437425  3 O  s          
-    18     -0.209285  3 O  s                 37      0.105513  6 H  s          
-    39      0.105513  7 H  s                  4      0.087840  2 C  s          
-     6     -0.074938  2 C  py                20     -0.071769  3 O  px         
-     3     -0.048434  2 C  s                 24     -0.035951  3 O  px         
+    19      0.481829  3 O  s                 23      0.437591  3 O  s          
+    18     -0.209273  3 O  s                 37      0.105359  6 H  s          
+    39      0.105359  7 H  s                  4      0.087983  2 C  s          
+     6     -0.075097  2 C  py                20     -0.071722  3 O  px         
+     3     -0.048533  2 C  s                 24     -0.036091  3 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-8.451495D-01
-              MO Center=  4.4D-02,  3.2D-01, -8.6D-09, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.452291D-01
+              MO Center=  4.4D-02,  3.2D-01, -6.0D-09, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.354222  2 C  s                  8      0.307598  2 C  s          
-    21      0.291679  3 O  py                 3     -0.177974  2 C  s          
-    25      0.160226  3 O  py                33      0.119197  4 H  s          
-    35      0.119197  5 H  s                  1      0.111619  1 H  s          
-    23     -0.104440  3 O  s                 19     -0.086808  3 O  s          
+     4      0.354152  2 C  s                  8      0.307845  2 C  s          
+    21      0.291732  3 O  py                 3     -0.177975  2 C  s          
+    25      0.160297  3 O  py                33      0.119185  4 H  s          
+    35      0.119185  5 H  s                  1      0.111582  1 H  s          
+    23     -0.105153  3 O  s                 19     -0.087313  3 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-7.258201D-01
-              MO Center= -4.4D-02, -7.1D-01,  2.9D-08, r^2= 8.5D-01
+ Vector    5  Occ=2.000000D+00  E=-7.266710D-01
+              MO Center= -4.5D-02, -7.1D-01,  2.1D-08, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.538616  3 O  pz                26      0.317909  3 O  pz         
-    37     -0.201503  6 H  s                 39      0.201503  7 H  s          
-     7      0.115052  2 C  pz                29     -0.057748  3 O  dxz        
-    11      0.049286  2 C  pz                33      0.041438  4 H  s          
-    35     -0.041438  5 H  s                 38     -0.040845  6 H  s          
+    22      0.538446  3 O  pz                26      0.317857  3 O  pz         
+    37     -0.201587  6 H  s                 39      0.201587  7 H  s          
+     7      0.114944  2 C  pz                29     -0.057820  3 O  dxz        
+    11      0.049408  2 C  pz                33      0.041358  4 H  s          
+    35     -0.041358  5 H  s                 38     -0.040668  6 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-6.321876D-01
-              MO Center= -8.6D-02,  7.7D-02,  1.3D-08, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-6.321859D-01
+              MO Center= -8.7D-02,  7.6D-02,  2.0D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.329686  3 O  py                20      0.323332  3 O  px         
-     6     -0.257684  2 C  py                24      0.206748  3 O  px         
-    25      0.206358  3 O  py                 8     -0.201681  2 C  s          
-    23      0.161486  3 O  s                  1     -0.158876  1 H  s          
-     5      0.133550  2 C  px                 4     -0.127278  2 C  s          
+    21      0.328795  3 O  py                20      0.324480  3 O  px         
+     6     -0.257153  2 C  py                24      0.207645  3 O  px         
+    25      0.205884  3 O  py                 8     -0.201540  2 C  s          
+    23      0.161120  3 O  s                  1     -0.159144  1 H  s          
+     5      0.134568  2 C  px                 4     -0.126994  2 C  s          
 
- Vector    7  Occ=2.000000D+00  E=-5.765908D-01
-              MO Center=  1.7D-01, -3.8D-02, -4.5D-08, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-5.769742D-01
+              MO Center=  1.7D-01, -3.8D-02, -3.4D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.366205  3 O  px                21     -0.326568  3 O  py         
-     5      0.259437  2 C  px                24      0.249808  3 O  px         
-    25     -0.219020  3 O  py                 6      0.195420  2 C  py         
-     9      0.124738  2 C  px                33      0.121025  4 H  s          
-    35      0.121025  5 H  s                  8      0.097246  2 C  s          
+    20      0.365247  3 O  px                21     -0.327698  3 O  py         
+     5      0.258760  2 C  px                24      0.249177  3 O  px         
+    25     -0.219741  3 O  py                 6      0.196326  2 C  py         
+     9      0.124494  2 C  px                33      0.121191  4 H  s          
+    35      0.121191  5 H  s                  8      0.098123  2 C  s          
 
- Vector    8  Occ=2.000000D+00  E=-4.974850D-01
-              MO Center=  2.6D-01,  7.9D-01,  1.4D-07, r^2= 1.3D+00
+ Vector    8  Occ=2.000000D+00  E=-4.976165D-01
+              MO Center=  2.6D-01,  7.9D-01,  9.4D-08, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.468631  2 C  pz                33      0.236155  4 H  s          
-    35     -0.236155  5 H  s                 11      0.232779  2 C  pz         
-    22     -0.152802  3 O  pz                34      0.151951  4 H  s          
-    36     -0.151951  5 H  s                 26     -0.098589  3 O  pz         
-    37      0.076059  6 H  s                 39     -0.076059  7 H  s          
+     7      0.468653  2 C  pz                33      0.236136  4 H  s          
+    35     -0.236136  5 H  s                 11      0.233173  2 C  pz         
+    22     -0.152787  3 O  pz                34      0.151686  4 H  s          
+    36     -0.151686  5 H  s                 26     -0.098543  3 O  pz         
+    37      0.076106  6 H  s                 39     -0.076106  7 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.633789D-01
-              MO Center= -1.0D-01,  3.4D-01, -1.6D-07, r^2= 1.7D+00
+ Vector    9  Occ=2.000000D+00  E=-4.635586D-01
+              MO Center= -1.0D-01,  3.4D-01, -1.0D-07, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20     -0.397808  3 O  px                 5      0.383520  2 C  px         
-    24     -0.299861  3 O  px                 1     -0.246693  1 H  s          
-     9      0.186502  2 C  px                 2     -0.175203  1 H  s          
-    23     -0.124002  3 O  s                 33      0.114498  4 H  s          
-    35      0.114498  5 H  s                 21      0.099784  3 O  py         
+    20     -0.397801  3 O  px                 5      0.383619  2 C  px         
+    24     -0.299863  3 O  px                 1     -0.246713  1 H  s          
+     9      0.186712  2 C  px                 2     -0.174972  1 H  s          
+    23     -0.123823  3 O  s                 33      0.114586  4 H  s          
+    35      0.114586  5 H  s                 21      0.099477  3 O  py         
 
- Vector   10  Occ=0.000000D+00  E= 6.802750D-02
-              MO Center= -3.3D-01, -5.9D-01,  2.9D-07, r^2= 3.0D+00
+ Vector   10  Occ=0.000000D+00  E= 6.767941D-02
+              MO Center= -3.3D-01, -6.0D-01,  9.5D-08, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.316391  3 O  s                 38     -0.708979  6 H  s          
-    40     -0.708979  7 H  s                 10      0.561092  2 C  py         
-     6      0.268166  2 C  py                24     -0.257226  3 O  px         
-     2     -0.210456  1 H  s                 34     -0.189554  4 H  s          
-    36     -0.189554  5 H  s                 19      0.188151  3 O  s          
+    23      1.314782  3 O  s                 38     -0.710120  6 H  s          
+    40     -0.710120  7 H  s                 10      0.558913  2 C  py         
+     6      0.266770  2 C  py                24     -0.257388  3 O  px         
+     2     -0.210790  1 H  s                 34     -0.191014  4 H  s          
+    36     -0.191014  5 H  s                 19      0.188165  3 O  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.607420D-01
-              MO Center= -3.6D-01, -1.0D+00,  2.9D-06, r^2= 2.9D+00
+ Vector   11  Occ=0.000000D+00  E= 1.604418D-01
+              MO Center= -3.6D-01, -1.0D+00,  7.7D-06, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.165057  6 H  s                 40     -1.165059  7 H  s          
-    26      0.674702  3 O  pz                22      0.367191  3 O  pz         
-    34     -0.345840  4 H  s                 36      0.345834  5 H  s          
-    11      0.247856  2 C  pz                37      0.158533  6 H  s          
-    39     -0.158533  7 H  s                  7      0.121738  2 C  pz         
+    38      1.164707  6 H  s                 40     -1.164712  7 H  s          
+    26      0.675673  3 O  pz                22      0.367626  3 O  pz         
+    34     -0.342530  4 H  s                 36      0.342515  5 H  s          
+    11      0.244987  2 C  pz                37      0.158426  6 H  s          
+    39     -0.158426  7 H  s                  7      0.121275  2 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 1.641341D-01
-              MO Center= -6.9D-02,  8.2D-01, -3.8D-06, r^2= 3.0D+00
+ Vector   12  Occ=0.000000D+00  E= 1.641721D-01
+              MO Center= -7.0D-02,  8.1D-01, -8.5D-06, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.224876  2 C  s                  2     -0.900752  1 H  s          
-    34     -0.771425  4 H  s                 36     -0.771429  5 H  s          
-    25     -0.651499  3 O  py                10     -0.507390  2 C  py         
-    23     -0.464455  3 O  s                 21     -0.311088  3 O  py         
-    38     -0.283307  6 H  s                 40     -0.283296  7 H  s          
+     8      2.219452  2 C  s                  2     -0.897350  1 H  s          
+    34     -0.766193  4 H  s                 36     -0.766201  5 H  s          
+    25     -0.654387  3 O  py                10     -0.515528  2 C  py         
+    23     -0.468779  3 O  s                 21     -0.312507  3 O  py         
+    38     -0.283945  6 H  s                 40     -0.283920  7 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.897109D-01
-              MO Center=  7.7D-02,  3.1D-01, -3.2D-07, r^2= 3.7D+00
+ Vector   13  Occ=0.000000D+00  E= 1.895997D-01
+              MO Center=  7.8D-02,  3.1D-01, -8.7D-07, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.101656  2 C  s                 10      0.949645  2 C  py         
-    34     -0.944756  4 H  s                 36     -0.944758  5 H  s          
-    38      0.612341  6 H  s                 40      0.612341  7 H  s          
-     2     -0.504599  1 H  s                 25      0.487575  3 O  py         
-     6      0.325406  2 C  py                21      0.278683  3 O  py         
+     8      1.111507  2 C  s                 10      0.947501  2 C  py         
+    34     -0.946566  4 H  s                 36     -0.946569  5 H  s          
+    38      0.610790  6 H  s                 40      0.610790  7 H  s          
+     2     -0.513047  1 H  s                 25      0.484074  3 O  py         
+     6      0.324745  2 C  py                21      0.277169  3 O  py         
 
- Vector   14  Occ=0.000000D+00  E= 2.116302D-01
-              MO Center=  4.8D-01,  9.4D-01,  8.3D-07, r^2= 3.1D+00
+ Vector   14  Occ=0.000000D+00  E= 2.115582D-01
+              MO Center=  4.8D-01,  9.4D-01,  5.0D-06, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.547061  4 H  s                 36      1.547060  5 H  s          
-    11      1.408776  2 C  pz                 7      0.362174  2 C  pz         
-    26     -0.318062  3 O  pz                38     -0.280852  6 H  s          
-    40      0.280852  7 H  s                 22     -0.123618  3 O  pz         
-    33     -0.106290  4 H  s                 35      0.106290  5 H  s          
+    34     -1.547285  4 H  s                 36      1.547275  5 H  s          
+    11      1.409053  2 C  pz                 7      0.362330  2 C  pz         
+    26     -0.316568  3 O  pz                38     -0.277659  6 H  s          
+    40      0.277659  7 H  s                 22     -0.122891  3 O  pz         
+    33     -0.106624  4 H  s                 35      0.106623  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 2.148280D-01
-              MO Center= -5.3D-01,  1.1D+00,  1.2D-07, r^2= 2.8D+00
+ Vector   15  Occ=0.000000D+00  E= 2.147766D-01
+              MO Center= -5.3D-01,  1.1D+00, -3.5D-06, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.902326  1 H  s                  9      1.406885  2 C  px         
-    34     -0.823122  4 H  s                 36     -0.823122  5 H  s          
-     5      0.388835  2 C  px                10     -0.247212  2 C  py         
-    24     -0.214604  3 O  px                25     -0.145567  3 O  py         
-     1      0.121039  1 H  s                 38     -0.119592  6 H  s          
+     2      1.901292  1 H  s                  9      1.408004  2 C  px         
+    34     -0.825596  4 H  s                 36     -0.825610  5 H  s          
+     5      0.389147  2 C  px                10     -0.245208  2 C  py         
+    24     -0.214158  3 O  px                25     -0.144494  3 O  py         
+     1      0.121032  1 H  s                 38     -0.117199  6 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 5.444493D-01
-              MO Center=  8.6D-02,  9.1D-01,  9.6D-09, r^2= 2.0D+00
+ Vector   16  Occ=0.000000D+00  E= 5.443500D-01
+              MO Center=  8.5D-02,  9.1D-01,  2.6D-08, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.519101  2 C  py                 6     -0.932204  2 C  py         
-    23      0.830242  3 O  s                  8     -0.639339  2 C  s          
-     4      0.318150  2 C  s                 25      0.307767  3 O  py         
-     9     -0.221106  2 C  px                 1     -0.191932  1 H  s          
-    21     -0.183020  3 O  py                38      0.181576  6 H  s          
+    10      1.518637  2 C  py                 6     -0.932240  2 C  py         
+    23      0.829715  3 O  s                  8     -0.639955  2 C  s          
+     4      0.318160  2 C  s                 25      0.306320  3 O  py         
+     9     -0.220136  2 C  px                 1     -0.191998  1 H  s          
+    21     -0.182933  3 O  py                38      0.183334  6 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 5.799836D-01
-              MO Center= -1.6D-01,  5.6D-01,  3.1D-07, r^2= 2.2D+00
+ Vector   17  Occ=0.000000D+00  E= 5.800593D-01
+              MO Center= -1.6D-01,  5.7D-01, -5.5D-07, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.483623  2 C  pz                 7     -0.701553  2 C  pz         
-    33     -0.407742  4 H  s                 35      0.407742  5 H  s          
-    37      0.251069  6 H  s                 39     -0.251069  7 H  s          
-    34     -0.227068  4 H  s                 36      0.227068  5 H  s          
-    14     -0.171725  2 C  dxz               31      0.094531  3 O  dyz        
+    11      1.486467  2 C  pz                 7     -0.702499  2 C  pz         
+    33     -0.407867  4 H  s                 35      0.407866  5 H  s          
+    37      0.249673  6 H  s                 39     -0.249673  7 H  s          
+    34     -0.228075  4 H  s                 36      0.228075  5 H  s          
+    14     -0.172043  2 C  dxz               31      0.094174  3 O  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 5.901929D-01
-              MO Center=  2.5D-01,  6.6D-01, -3.3D-07, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 5.902426D-01
+              MO Center=  2.5D-01,  6.6D-01,  4.4D-07, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.665403  2 C  px                 5     -0.732856  2 C  px         
-     1      0.428053  1 H  s                  2      0.399782  1 H  s          
-    33     -0.253128  4 H  s                 35     -0.253127  5 H  s          
-    34     -0.221300  4 H  s                 36     -0.221299  5 H  s          
-    10      0.207371  2 C  py                23      0.202206  3 O  s          
+     9      1.667763  2 C  px                 5     -0.733092  2 C  px         
+     1      0.428165  1 H  s                  2      0.401750  1 H  s          
+    33     -0.252892  4 H  s                 35     -0.252893  5 H  s          
+    34     -0.222524  4 H  s                 36     -0.222524  5 H  s          
+    10      0.207158  2 C  py                23      0.201748  3 O  s          
 
- Vector   19  Occ=0.000000D+00  E= 7.977380D-01
-              MO Center= -6.3D-02, -3.3D-01, -1.3D-07, r^2= 2.8D+00
+ Vector   19  Occ=0.000000D+00  E= 7.975401D-01
+              MO Center= -6.2D-02, -3.3D-01, -4.3D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.491169  2 C  pz                34     -0.873960  4 H  s          
-    36      0.873960  5 H  s                 38      0.717392  6 H  s          
-    40     -0.717392  7 H  s                 37     -0.672184  6 H  s          
-    39      0.672183  7 H  s                  7     -0.595129  2 C  pz         
-    26     -0.449231  3 O  pz                29     -0.269160  3 O  dxz        
+    11      1.487684  2 C  pz                34     -0.873154  4 H  s          
+    36      0.873153  5 H  s                 38      0.717003  6 H  s          
+    40     -0.717002  7 H  s                 37     -0.672504  6 H  s          
+    39      0.672503  7 H  s                  7     -0.594136  2 C  pz         
+    26     -0.448350  3 O  pz                29     -0.269651  3 O  dxz        
 
- Vector   20  Occ=0.000000D+00  E= 8.271582D-01
-              MO Center= -2.2D-01, -9.4D-01,  5.9D-07, r^2= 1.8D+00
+ Vector   20  Occ=0.000000D+00  E= 8.255911D-01
+              MO Center= -2.2D-01, -9.4D-01,  6.8D-07, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.730315  6 H  s                 39      0.730316  7 H  s          
-    23      0.588653  3 O  s                 38     -0.534495  6 H  s          
-    40     -0.534496  7 H  s                  2     -0.482545  1 H  s          
-    25      0.450525  3 O  py                20      0.433711  3 O  px         
-     9     -0.422748  2 C  px                19     -0.312152  3 O  s          
+    37      0.732156  6 H  s                 39      0.732157  7 H  s          
+    23      0.593892  3 O  s                 38     -0.536016  6 H  s          
+    40     -0.536017  7 H  s                  2     -0.480852  1 H  s          
+    25      0.453212  3 O  py                20      0.428632  3 O  px         
+     9     -0.423060  2 C  px                19     -0.314671  3 O  s          
 
- Vector   21  Occ=0.000000D+00  E= 8.911921D-01
-              MO Center=  5.4D-03,  2.3D-01,  2.9D-07, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 8.909449D-01
+              MO Center=  6.6D-03,  2.2D-01,  3.4D-07, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.492607  2 C  px                 2      1.379492  1 H  s          
-    24     -0.866457  3 O  px                 5     -0.705056  2 C  px         
-    34     -0.677190  4 H  s                 36     -0.677190  5 H  s          
-    20      0.620523  3 O  px                 1     -0.418746  1 H  s          
-    33      0.330534  4 H  s                 35      0.330534  5 H  s          
+     9      1.490763  2 C  px                 2      1.376010  1 H  s          
+    24     -0.869106  3 O  px                 5     -0.703333  2 C  px         
+    34     -0.675103  4 H  s                 36     -0.675102  5 H  s          
+    20      0.622999  3 O  px                 1     -0.417070  1 H  s          
+    33      0.329494  4 H  s                 35      0.329493  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 9.310202D-01
-              MO Center= -1.1D-01,  5.5D-01, -1.7D-06, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 9.307070D-01
+              MO Center= -1.2D-01,  5.5D-01, -5.6D-07, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.808254  1 H  s                 23     -0.746173  3 O  s          
-     2     -0.588080  1 H  s                 33      0.533483  4 H  s          
-    35      0.533485  5 H  s                 25     -0.466291  3 O  py         
-    19      0.444230  3 O  s                 21      0.401222  3 O  py         
-     6     -0.328744  2 C  py                 8     -0.291663  2 C  s          
+     1      0.810944  1 H  s                 23     -0.742334  3 O  s          
+     2     -0.594428  1 H  s                 33      0.531265  4 H  s          
+    35      0.531266  5 H  s                 25     -0.464574  3 O  py         
+    19      0.442718  3 O  s                 21      0.400913  3 O  py         
+     6     -0.327573  2 C  py                 8     -0.292739  2 C  s          
 
- Vector   23  Occ=0.000000D+00  E= 9.396201D-01
-              MO Center=  2.0D-01,  3.1D-01,  7.4D-07, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 9.395796D-01
+              MO Center=  2.0D-01,  3.1D-01, -3.7D-07, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.095954  4 H  s                 36     -1.095956  5 H  s          
-    11     -0.822036  2 C  pz                38      0.641605  6 H  s          
-    40     -0.641606  7 H  s                 33     -0.611934  4 H  s          
-    35      0.611932  5 H  s                  7      0.583461  2 C  pz         
-    26      0.495954  3 O  pz                22     -0.477220  3 O  pz         
+    34      1.095314  4 H  s                 36     -1.095316  5 H  s          
+    11     -0.821410  2 C  pz                38      0.642701  6 H  s          
+    40     -0.642701  7 H  s                 33     -0.611239  4 H  s          
+    35      0.611239  5 H  s                  7      0.582496  2 C  pz         
+    26      0.498164  3 O  pz                22     -0.478696  3 O  pz         
 
- Vector   24  Occ=0.000000D+00  E= 9.646225D-01
-              MO Center=  2.0D-01, -1.6D-01, -2.3D-07, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 9.643342D-01
+              MO Center=  2.1D-01, -1.5D-01, -1.1D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.273818  2 C  s                 23      1.123284  3 O  s          
-    34     -0.719956  4 H  s                 36     -0.719957  5 H  s          
-    19     -0.609651  3 O  s                 25     -0.545148  3 O  py         
-     4     -0.519427  2 C  s                 24      0.504359  3 O  px         
-    38     -0.461877  6 H  s                 40     -0.461877  7 H  s          
+     8      1.274076  2 C  s                 23      1.112541  3 O  s          
+    34     -0.723163  4 H  s                 36     -0.723163  5 H  s          
+    19     -0.604299  3 O  s                 25     -0.546504  3 O  py         
+     4     -0.519456  2 C  s                 24      0.504768  3 O  px         
+    38     -0.457889  6 H  s                 40     -0.457889  7 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.033750D+00
-              MO Center= -1.8D-02,  6.0D-01,  6.9D-07, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 1.033642D+00
+              MO Center= -1.7D-02,  6.0D-01,  9.5D-07, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.840793  2 C  s                  4     -1.693473  2 C  s          
-     2     -1.230675  1 H  s                 34     -1.147212  4 H  s          
-    36     -1.147210  5 H  s                 10      0.675687  2 C  py         
-    25      0.528206  3 O  py                21     -0.433441  3 O  py         
-    23     -0.385803  3 O  s                 38      0.284854  6 H  s          
+     8      3.832940  2 C  s                  4     -1.690734  2 C  s          
+     2     -1.227874  1 H  s                 34     -1.146841  4 H  s          
+    36     -1.146838  5 H  s                 10      0.674783  2 C  py         
+    25      0.532135  3 O  py                21     -0.434850  3 O  py         
+    23     -0.393792  3 O  s                 38      0.288568  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.075596D+00
-              MO Center=  1.7D-01, -3.2D-01, -2.1D-07, r^2= 2.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.075266D+00
+              MO Center=  1.7D-01, -3.2D-01, -2.3D-07, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.554866  3 O  pz                22     -0.856931  3 O  pz         
-    38      0.699726  6 H  s                 40     -0.699728  7 H  s          
-    34     -0.459740  4 H  s                 36      0.459742  5 H  s          
-     7     -0.362208  2 C  pz                14      0.314624  2 C  dxz        
-    33      0.297627  4 H  s                 35     -0.297628  5 H  s          
+    26      1.555031  3 O  pz                22     -0.856073  3 O  pz         
+    38      0.698032  6 H  s                 40     -0.698035  7 H  s          
+    34     -0.461988  4 H  s                 36      0.461990  5 H  s          
+     7     -0.363618  2 C  pz                14      0.314685  2 C  dxz        
+    33      0.297854  4 H  s                 35     -0.297855  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.107304D+00
-              MO Center= -2.2D-01, -5.7D-01, -2.2D-07, r^2= 2.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.106277D+00
+              MO Center= -2.3D-01, -5.7D-01, -3.6D-07, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.524885  2 C  s                 25     -1.416432  3 O  py         
-    23      1.231791  3 O  s                 24     -0.870998  3 O  px         
-     4     -0.837683  2 C  s                 38     -0.722071  6 H  s          
-    40     -0.722070  7 H  s                  2     -0.660404  1 H  s          
-    19     -0.661629  3 O  s                 21      0.488598  3 O  py         
+     8      2.536152  2 C  s                 25     -1.410138  3 O  py         
+    23      1.239406  3 O  s                 24     -0.868635  3 O  px         
+     4     -0.843805  2 C  s                 38     -0.724247  6 H  s          
+    40     -0.724245  7 H  s                  2     -0.665498  1 H  s          
+    19     -0.666463  3 O  s                 21      0.486485  3 O  py         
 
- Vector   28  Occ=0.000000D+00  E= 1.439159D+00
-              MO Center=  1.4D-02,  6.8D-02, -4.8D-09, r^2= 1.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.439118D+00
+              MO Center=  1.4D-02,  6.8D-02,  1.8D-08, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.186385  2 C  s                 23     -2.831485  3 O  s          
-    25     -1.018819  3 O  py                19      0.941944  3 O  s          
-     4     -0.892098  2 C  s                 10     -0.766391  2 C  py         
-    28      0.768105  3 O  dxy               13     -0.697628  2 C  dxy        
-    30      0.463250  3 O  dyy               34     -0.461571  4 H  s          
+     8      3.179254  2 C  s                 23     -2.822626  3 O  s          
+    25     -1.017871  3 O  py                19      0.938221  3 O  s          
+     4     -0.889392  2 C  s                 28      0.770412  3 O  dxy        
+    10     -0.766396  2 C  py                13     -0.700567  2 C  dxy        
+    30      0.461458  3 O  dyy               34     -0.460959  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.523577D+00
-              MO Center=  1.1D-01, -2.0D-01,  1.2D-08, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 1.522725D+00
+              MO Center=  1.1D-01, -2.0D-01,  5.7D-09, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.991855  3 O  dyz               16      0.943751  2 C  dyz        
-    29      0.790421  3 O  dxz               26      0.436625  3 O  pz         
-    14     -0.331372  2 C  dxz               37      0.166707  6 H  s          
-    39     -0.166706  7 H  s                 33     -0.117207  4 H  s          
-    35      0.117207  5 H  s                 38      0.114485  6 H  s          
+    31     -0.992650  3 O  dyz               16      0.943279  2 C  dyz        
+    29      0.789493  3 O  dxz               26      0.437223  3 O  pz         
+    14     -0.330422  2 C  dxz               37      0.166562  6 H  s          
+    39     -0.166561  7 H  s                 33     -0.117234  4 H  s          
+    35      0.117234  5 H  s                 38      0.114767  6 H  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.540375D+00
-              MO Center=  5.9D-02, -2.2D-01, -8.7D-09, r^2= 1.4D+00
+ Vector   30  Occ=0.000000D+00  E= 1.539556D+00
+              MO Center=  6.0D-02, -2.2D-01, -5.3D-09, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.654069  3 O  s                  8     -2.197875  2 C  s          
-    19     -0.916221  3 O  s                 13     -0.699449  2 C  dxy        
-    25      0.689931  3 O  py                28      0.683317  3 O  dxy        
-    32     -0.652126  3 O  dzz               10      0.587131  2 C  py         
-     4      0.546609  2 C  s                 30     -0.355493  3 O  dyy        
+    23      2.667456  3 O  s                  8     -2.215698  2 C  s          
+    19     -0.920170  3 O  s                 13     -0.698322  2 C  dxy        
+    25      0.698399  3 O  py                28      0.682042  3 O  dxy        
+    32     -0.650901  3 O  dzz               10      0.592852  2 C  py         
+     4      0.550688  2 C  s                 30     -0.357718  3 O  dyy        
 
- Vector   31  Occ=0.000000D+00  E= 1.941830D+00
-              MO Center= -4.1D-02,  5.8D-03,  2.2D-08, r^2= 1.3D+00
+ Vector   31  Occ=0.000000D+00  E= 1.942573D+00
+              MO Center= -4.1D-02,  5.6D-03, -4.2D-08, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.073050  3 O  s                  8     -1.185140  2 C  s          
-    19     -0.893460  3 O  s                 27     -0.768432  3 O  dxx        
-    24     -0.560452  3 O  px                12     -0.510665  2 C  dxx        
-     1      0.470213  1 H  s                 25      0.458724  3 O  py         
-     9      0.451000  2 C  px                37     -0.422174  6 H  s          
+    23      2.076400  3 O  s                  8     -1.189148  2 C  s          
+    19     -0.894719  3 O  s                 27     -0.769238  3 O  dxx        
+    24     -0.558579  3 O  px                12     -0.510502  2 C  dxx        
+     1      0.471307  1 H  s                 25      0.464170  3 O  py         
+     9      0.449486  2 C  px                37     -0.421976  6 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.044629D+00
-              MO Center=  7.2D-02,  2.0D-01,  5.7D-08, r^2= 1.4D+00
+ Vector   32  Occ=0.000000D+00  E= 2.045553D+00
+              MO Center=  7.2D-02,  2.0D-01,  2.3D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.013523  3 O  s                 17      0.680789  2 C  dzz        
-    15     -0.613987  2 C  dyy               24     -0.589043  3 O  px         
-     9      0.527934  2 C  px                13     -0.512943  2 C  dxy        
-    30     -0.475829  3 O  dyy               32      0.440062  3 O  dzz        
-    37     -0.434438  6 H  s                 39     -0.434438  7 H  s          
+    23      1.017639  3 O  s                 17      0.682338  2 C  dzz        
+    15     -0.614522  2 C  dyy               24     -0.588320  3 O  px         
+     9      0.528605  2 C  px                13     -0.508377  2 C  dxy        
+    30     -0.475941  3 O  dyy               32      0.441424  3 O  dzz        
+    37     -0.435412  6 H  s                 39     -0.435411  7 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.085817D+00
-              MO Center=  2.4D-02,  2.1D-01,  4.4D-08, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.087369D+00
+              MO Center=  2.5D-02,  2.1D-01,  1.6D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.077424  2 C  dxz               16     -1.046159  2 C  dyz        
-    26     -0.869864  3 O  pz                29      0.817388  3 O  dxz        
-    31     -0.803317  3 O  dyz               11      0.788289  2 C  pz         
-    37     -0.326322  6 H  s                 39      0.326322  7 H  s          
-    33     -0.320471  4 H  s                 35      0.320470  5 H  s          
+    14      1.079302  2 C  dxz               16     -1.046926  2 C  dyz        
+    26     -0.869587  3 O  pz                29      0.812997  3 O  dxz        
+    31     -0.807048  3 O  dyz               11      0.788042  2 C  pz         
+    37     -0.325770  6 H  s                 39      0.325770  7 H  s          
+    33     -0.321640  4 H  s                 35      0.321640  5 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.249001D+00
-              MO Center=  2.3D-02, -9.0D-02, -1.6D-07, r^2= 1.5D+00
+ Vector   34  Occ=0.000000D+00  E= 2.248573D+00
+              MO Center=  2.4D-02, -9.6D-02, -1.3D-07, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.781325  3 O  s                 28      1.047827  3 O  dxy        
-     8     -0.970165  2 C  s                 12      0.714048  2 C  dxx        
-    27     -0.590125  3 O  dxx               19     -0.556603  3 O  s          
-    37     -0.540855  6 H  s                 39     -0.540855  7 H  s          
-    17     -0.466672  2 C  dzz                1     -0.462951  1 H  s          
+    23      1.784026  3 O  s                 28      1.053777  3 O  dxy        
+     8     -0.975928  2 C  s                 12      0.710772  2 C  dxx        
+    27     -0.591115  3 O  dxx               19     -0.557355  3 O  s          
+    37     -0.540784  6 H  s                 39     -0.540783  7 H  s          
+    17     -0.462466  2 C  dzz                1     -0.458235  1 H  s          
 
- Vector   35  Occ=0.000000D+00  E= 2.281752D+00
-              MO Center=  1.1D-01,  7.0D-01,  6.8D-08, r^2= 1.1D+00
+ Vector   35  Occ=0.000000D+00  E= 2.281236D+00
+              MO Center=  1.1D-01,  6.9D-01,  6.3D-08, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.493206  2 C  dxz               16      1.194601  2 C  dyz        
-    33     -0.643081  4 H  s                 35      0.643080  5 H  s          
-    31      0.563737  3 O  dyz               11      0.348055  2 C  pz         
-    29     -0.187662  3 O  dxz                7      0.139363  2 C  pz         
-    34      0.106327  4 H  s                 36     -0.106327  5 H  s          
+    14      1.491102  2 C  dxz               16      1.195272  2 C  dyz        
+    33     -0.642180  4 H  s                 35      0.642179  5 H  s          
+    31      0.571858  3 O  dyz               11      0.347750  2 C  pz         
+    29     -0.179660  3 O  dxz                7      0.138763  2 C  pz         
+    34      0.106232  4 H  s                 36     -0.106232  5 H  s          
 
- Vector   36  Occ=0.000000D+00  E= 2.303167D+00
-              MO Center=  2.1D-02,  4.2D-01,  8.8D-09, r^2= 1.3D+00
+ Vector   36  Occ=0.000000D+00  E= 2.302394D+00
+              MO Center=  2.0D-02,  4.3D-01, -1.5D-08, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.421157  2 C  dxy               28      1.043842  3 O  dxy        
-     1      0.607358  1 H  s                 17      0.556666  2 C  dzz        
-    23      0.507676  3 O  s                 12     -0.482417  2 C  dxx        
-     8     -0.357303  2 C  s                 33     -0.264420  4 H  s          
-    35     -0.264419  5 H  s                 37     -0.181512  6 H  s          
+    13      1.422169  2 C  dxy               28      1.036143  3 O  dxy        
+     1      0.609948  1 H  s                 17      0.558435  2 C  dzz        
+    12     -0.487957  2 C  dxx               23      0.485058  3 O  s          
+     8     -0.346593  2 C  s                 33     -0.265531  4 H  s          
+    35     -0.265532  5 H  s                 37     -0.174138  6 H  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.519538D+00
-              MO Center=  2.2D-02, -7.2D-01, -8.1D-09, r^2= 9.6D-01
+ Vector   37  Occ=0.000000D+00  E= 2.518747D+00
+              MO Center=  2.1D-02, -7.2D-01,  4.2D-09, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.636906  3 O  dxz               31      1.397298  3 O  dyz        
-    37     -0.925738  6 H  s                 39      0.925738  7 H  s          
-    26     -0.883258  3 O  pz                14     -0.325144  2 C  dxz        
-    11      0.146704  2 C  pz                16      0.117917  2 C  dyz        
-    33      0.075245  4 H  s                 35     -0.075245  5 H  s          
+    29      1.640797  3 O  dxz               31      1.389355  3 O  dyz        
+    37     -0.926228  6 H  s                 39      0.926228  7 H  s          
+    26     -0.888025  3 O  pz                14     -0.331053  2 C  dxz        
+    11      0.145640  2 C  pz                16      0.109138  2 C  dyz        
+    33      0.078019  4 H  s                 35     -0.078019  5 H  s          
 
- Vector   38  Occ=0.000000D+00  E= 2.715603D+00
-              MO Center=  5.5D-02, -4.9D-02, -1.3D-08, r^2= 1.5D+00
+ Vector   38  Occ=0.000000D+00  E= 2.715648D+00
+              MO Center=  5.5D-02, -5.0D-02, -7.6D-09, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -1.963599  3 O  s                  8      1.788714  2 C  s          
-    25     -1.538552  3 O  py                30     -0.992468  3 O  dyy        
-    15      0.939415  2 C  dyy               10     -0.875435  2 C  py         
-    32      0.808503  3 O  dzz                6     -0.684874  2 C  py         
-    27      0.594827  3 O  dxx               17     -0.553866  2 C  dzz        
+    23     -1.966059  3 O  s                  8      1.788874  2 C  s          
+    25     -1.537497  3 O  py                30     -0.993490  3 O  dyy        
+    15      0.939747  2 C  dyy               10     -0.875455  2 C  py         
+    32      0.809441  3 O  dzz                6     -0.685772  2 C  py         
+    27      0.595001  3 O  dxx               17     -0.553561  2 C  dzz        
 
- Vector   39  Occ=0.000000D+00  E= 3.690075D+00
-              MO Center=  6.2D-02, -6.7D-01, -4.6D-09, r^2= 1.2D+00
+ Vector   39  Occ=0.000000D+00  E= 3.689951D+00
+              MO Center=  6.2D-02, -6.7D-01, -2.5D-09, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      4.914181  3 O  s                 27     -1.784641  3 O  dxx        
-    32     -1.724355  3 O  dzz               30     -1.581587  3 O  dyy        
-     8     -0.888161  2 C  s                  4      0.688321  2 C  s          
-    18     -0.511768  3 O  s                 38     -0.498234  6 H  s          
-    40     -0.498234  7 H  s                 10      0.476520  2 C  py         
+    23      4.916706  3 O  s                 27     -1.785085  3 O  dxx        
+    32     -1.724223  3 O  dzz               30     -1.582349  3 O  dyy        
+     8     -0.890436  2 C  s                  4      0.687169  2 C  s          
+    18     -0.511881  3 O  s                 38     -0.498442  6 H  s          
+    40     -0.498442  7 H  s                 10      0.476852  2 C  py         
 
- Vector   40  Occ=0.000000D+00  E= 4.227172D+00
-              MO Center=  4.6D-02,  7.2D-01, -3.2D-09, r^2= 9.5D-01
+ Vector   40  Occ=0.000000D+00  E= 4.226850D+00
+              MO Center=  4.6D-02,  7.2D-01,  1.8D-09, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      2.864837  2 C  s                  8      2.417565  2 C  s          
-    15     -1.999750  2 C  dyy               12     -1.826085  2 C  dxx        
-    17     -1.818852  2 C  dzz               23     -1.234721  3 O  s          
-    30      0.670760  3 O  dyy               34     -0.540221  4 H  s          
-    36     -0.540221  5 H  s                  2     -0.526882  1 H  s          
+     4      2.865021  2 C  s                  8      2.417946  2 C  s          
+    15     -1.999912  2 C  dyy               12     -1.826346  2 C  dxx        
+    17     -1.818974  2 C  dzz               23     -1.232777  3 O  s          
+    30      0.670211  3 O  dyy               34     -0.540372  4 H  s          
+    36     -0.540372  5 H  s                  2     -0.526541  1 H  s          
 
 
  center of mass
  --------------
- x =   0.06175368 y =  -0.06545947 z =  -0.00000001
+ x =   0.06156028 y =  -0.06576068 z =  -0.00000000
 
  moments of inertia (a.u.)
  ------------------
-          85.289345377646          -2.094534820067          -0.000000145752
-          -2.094534820067          17.424935443839           0.000000673729
-          -0.000000145752           0.000000673729          82.150078621362
+          85.207534961744          -2.072014334406          -0.000000310486
+          -2.072014334406          17.446553218666           0.000000401774
+          -0.000000310486           0.000000401774          82.054217617138
 
      Multipole analysis of the density
      ---------------------------------
@@ -8204,23 +8282,31 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -9.000000     -9.000000     19.000000
 
-     1   1 0 0     -0.739530     -0.610598     -0.610598      0.481666
-     1   0 1 0     -0.761374     -0.318645     -0.318645     -0.124084
+     1   1 0 0     -0.737858     -0.608312     -0.608312      0.478766
+     1   0 1 0     -0.759105     -0.315253     -0.315253     -0.128598
      1   0 0 1      0.000000      0.000000      0.000000     -0.000000
 
-     2   2 0 0     -8.411167     -7.721006     -7.721006      7.030845
-     2   1 1 0      1.843328     -0.405373     -0.405373      2.654073
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -4.657037    -26.325464    -26.325464     47.993892
-     2   0 1 1     -0.000000      0.000000      0.000000     -0.000001
-     2   0 0 2     -6.199022     -8.200645     -8.200645     10.202268
+     2   2 0 0     -8.408863     -7.721610     -7.721610      7.034356
+     2   1 1 0      1.837494     -0.400090     -0.400090      2.637674
+     2   1 0 1      0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0     -4.677522    -26.296099    -26.296099     47.914675
+     2   0 1 1     -0.000000      0.000000      0.000000     -0.000000
+     2   0 0 2     -6.186806     -8.203385     -8.203385     10.219964
 
 
- Parallel integral file used       9 records with       0 large values
+ Parallel integral file used       8 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-3.7D-06 hess= 1.1D-06 energy=   -116.081192 mode=accept  
- new step= 1.00                   predicted energy=   -116.081192
+     step= 1.00 grad=-3.1D-06 hess= 3.4D-06 energy=   -116.081010 mode=accept  
+ new step= 1.00                   predicted energy=   -116.081010
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   5
@@ -8234,13 +8320,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 H                    1.0000    -0.98906795     1.10268535    -0.00000004
-    2 C                    6.0000     0.04377009     0.76591454    -0.00000001
-    3 O                    8.0000     0.07085715    -0.71071845    -0.00000001
-    4 H                    1.0000     0.57689848     1.06000409     0.89876823
-    5 H                    1.0000     0.57689856     1.06000404    -0.89876823
-    6 H                    1.0000    -0.36966022    -1.09904769    -0.78783176
-    7 H                    1.0000    -0.36966011    -1.09904788     0.78783181
+    1 H                    1.0000    -0.98975248     1.10137461    -0.00000005
+    2 C                    6.0000     0.04343794     0.76538867    -0.00000000
+    3 O                    8.0000     0.07087518    -0.71068409    -0.00000000
+    4 H                    1.0000     0.57703587     1.05883209     0.89878577
+    5 H                    1.0000     0.57703594     1.05883206    -0.89878576
+    6 H                    1.0000    -0.36929829    -1.09697460    -0.78938269
+    7 H                    1.0000    -0.36929817    -1.09697474     0.78938273
 
       Atomic Mass 
       ----------- 
@@ -8250,13 +8336,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      46.2752080911
+ Effective nuclear repulsion energy (a.u.)      46.2844465953
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.4816656606    -0.1240840634    -0.0000001180
+     0.4787658805    -0.1285982755    -0.0000000557
 
 
                                  NWChem DFT Module
@@ -8291,33 +8377,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -1.86906740    2.08377317   -0.00000008     1.200
-     2    0.08271348    1.44736861   -0.00000001     1.850
-     3    0.13390060   -1.34306313   -0.00000001     1.520
-     4    1.09018006    2.00311729    1.69842569     1.200
-     5    1.09018019    2.00311717   -1.69842568     1.200
-     6   -0.69855653   -2.07689898   -1.48878616     1.200
-     7   -0.69855632   -2.07689935    1.48878625     1.200
+     1   -1.87036098    2.08129622   -0.00000009     1.200
+     2    0.08208581    1.44637487   -0.00000000     1.850
+     3    0.13393468   -1.34299820   -0.00000001     1.520
+     4    1.09043969    2.00090253    1.69845884     1.200
+     5    1.09043980    2.00090246   -1.69845880     1.200
+     6   -0.69787258   -2.07298142   -1.49171699     1.200
+     7   -0.69787234   -2.07298167    1.49171705     1.200
  number of segments per atom =        128
  number of   points per atom =        128
  atom (   nspa,  nppa )
@@ -8330,18 +8401,33 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     6 (     72,     0 )       0
     7 (     72,     0 )       0
  number of -cosmo- surface points =      416
- molecular surface =     65.151 angstrom**2
- molecular volume  =     31.300 angstrom**3
+ molecular surface =     65.111 angstrom**2
+ molecular volume  =     31.276 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
- G(SMD-CDS) energy (kcal/mol)  =     3.230
- SMD-CDS SASA (angstrom**2)    =    89.779
+ G(SMD-CDS) energy (kcal/mol)  =     3.229
+ SMD-CDS SASA (angstrom**2)    =    89.769
 
 
   The DFT is already converged 
 
-         Total DFT energy =   -116.081192196632
+         Total DFT energy =   -116.081010289279
 
 
             General Information
@@ -8355,7 +8441,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -8395,7 +8481,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -8417,94 +8503,94 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   wavefunction    = closed shell
 
 nuclear repulsion gradient  
-     1.783145    -0.970882     0.000000
-     0.002322    -5.657940    -0.000000
-    -2.186118     5.687842    -0.000000
-    -0.937373    -0.915986    -1.565461
-    -0.937374    -0.915986     1.565461
-     1.137699     1.386477     2.155703
-     1.137698     1.386477    -2.155703
+     1.783741    -0.970019     0.000000
+     0.004587    -5.666484    -0.000000
+    -2.184279     5.704571    -0.000000
+    -0.938120    -0.915554    -1.565576
+    -0.938120    -0.915554     1.565576
+     1.136096     1.381520     2.158148
+     1.136095     1.381520    -2.158148
 
 weighted density gradient  
-     0.172252    -0.060033    -0.000000
-     0.018947    -0.019008     0.000000
-    -0.261822    -0.030977    -0.000000
-    -0.091726    -0.054086    -0.154285
-    -0.091726    -0.054086     0.154285
-     0.127037     0.109095     0.224348
-     0.127037     0.109095    -0.224348
+     0.172337    -0.059859    -0.000000
+     0.019379    -0.019522     0.000000
+    -0.261464    -0.029363    -0.000000
+    -0.091916    -0.053864    -0.154376
+    -0.091916    -0.053864     0.154376
+     0.126789     0.108236     0.224915
+     0.126789     0.108236    -0.224915
 
 kinetic energy gradient  
-    -4.574340     2.220533     0.000001
-    -0.141057    10.064721    -0.000001
-     5.219478   -10.628373     0.000001
-     2.411010     2.095905     4.049607
-     2.411010     2.095905    -4.049607
-    -2.663051    -2.924345    -5.004590
-    -2.663050    -2.924346     5.004589
+    -4.576821     2.216643     0.000000
+    -0.151094    10.081683    -0.000002
+     5.213821   -10.667090     0.000001
+     2.414664     2.091777     4.050799
+     2.414664     2.091776    -4.050799
+    -2.657618    -2.907394    -5.014990
+    -2.657617    -2.907395     5.014990
 
 2-electron gradient  
-     2.666742    -1.209527    -0.000001
-     0.125566    -4.420296     0.000001
-    -2.795556     5.026449    -0.000000
-    -1.409746    -1.143735    -2.374317
-    -1.409745    -1.143735     2.374317
-     1.411370     1.445422     2.663014
-     1.411369     1.445422    -2.663013
+     2.668464    -1.206736    -0.000000
+     0.132724    -4.428695     0.000002
+    -2.792174     5.047099    -0.000001
+    -1.412396    -1.140385    -2.375250
+    -1.412396    -1.140384     2.375250
+     1.407890     1.434550     2.669988
+     1.407889     1.434551    -2.669988
 
 DFT CD+XC gradient
-    -0.101103     0.035834     0.000000
-    -0.004419    -0.016092    -0.000000
-     0.103051     0.011581    -0.000000
-     0.052961     0.032359     0.089254
-     0.052961     0.032359    -0.089254
-    -0.051725    -0.048020    -0.097542
-    -0.051725    -0.048020     0.097542
+    -0.101146     0.035722     0.000000
+    -0.004628    -0.015808    -0.000000
+     0.102853     0.010870     0.000000
+     0.053049     0.032228     0.089267
+     0.053049     0.032228    -0.089267
+    -0.051588    -0.047620    -0.097755
+    -0.051588    -0.047620     0.097755
 
 nuclear-cosmo charge gradient  
-    -0.051794     0.045184    -0.000000
-     0.029627     0.135114     0.000000
-     0.129778     0.021094    -0.000000
-     0.038055     0.039477     0.049060
-     0.038055     0.039477    -0.049060
-    -0.091860    -0.140173    -0.186950
-    -0.091860    -0.140173     0.186950
+    -0.052256     0.044912    -0.000000
+     0.031519     0.136181     0.000000
+     0.129156     0.022830    -0.000000
+     0.038735     0.039352     0.050196
+     0.038735     0.039352    -0.050196
+    -0.092944    -0.141313    -0.188385
+    -0.092944    -0.141313     0.188385
 
 electron-cosmo charge gradient  
-     0.104148    -0.059418    -0.000000
-    -0.030487    -0.085025     0.000000
-    -0.208237    -0.088088     0.000000
-    -0.062047    -0.052819    -0.092980
-    -0.062047    -0.052819     0.092980
-     0.129336     0.169084     0.240899
-     0.129335     0.169084    -0.240899
+     0.104616    -0.058949    -0.000000
+    -0.032043    -0.085168     0.000000
+    -0.207090    -0.089401    -0.000000
+    -0.062799    -0.052439    -0.094103
+    -0.062799    -0.052439     0.094103
+     0.130058     0.169199     0.242237
+     0.130058     0.169199    -0.242237
 
 cosmo charge-cosmo charge gradient  
-     0.001154    -0.001299     0.000000
-    -0.000436    -0.002946    -0.000000
-    -0.000602     0.000106     0.000000
-    -0.000961    -0.000952    -0.000917
-    -0.000961    -0.000952     0.000917
-     0.000903     0.003022     0.005466
-     0.000903     0.003022    -0.005466
+     0.001293    -0.001332    -0.000000
+    -0.000392    -0.003625     0.000000
+    -0.000859     0.000119     0.000000
+    -0.001033    -0.000970    -0.001006
+    -0.001033    -0.000970     0.001006
+     0.001012     0.003390     0.006146
+     0.001012     0.003390    -0.006146
 
 cosmo SMD gradient  
-     0.000015    -0.000166     0.000000
-     0.000125     0.001460     0.000000
-    -0.000245     0.000286    -0.000000
-     0.000015    -0.000316     0.000053
-     0.000015    -0.000316    -0.000053
-     0.000038    -0.000474    -0.000226
-     0.000038    -0.000474     0.000226
+     0.000013    -0.000167     0.000000
+     0.000127     0.001465     0.000000
+    -0.000244     0.000289    -0.000000
+     0.000015    -0.000318     0.000054
+     0.000015    -0.000318    -0.000054
+     0.000037    -0.000476    -0.000225
+     0.000037    -0.000476     0.000225
 
 total DFT gradient
-     0.000217     0.000225     0.000000
-     0.000189    -0.000011    -0.000000
-    -0.000273    -0.000081    -0.000000
-     0.000188    -0.000153     0.000015
-     0.000188    -0.000153    -0.000015
-    -0.000254     0.000087     0.000122
-    -0.000254     0.000087    -0.000122
+     0.000241     0.000214     0.000000
+     0.000179     0.000027    -0.000000
+    -0.000280    -0.000076    -0.000000
+     0.000198    -0.000174     0.000004
+     0.000198    -0.000174    -0.000004
+    -0.000268     0.000091     0.000077
+    -0.000268     0.000091    -0.000077
 
 
 
@@ -8512,25 +8598,26 @@ total DFT gradient
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 H      -1.869067   2.083773  -0.000000    0.000217   0.000225   0.000000
-   2 C       0.082713   1.447369  -0.000000    0.000189  -0.000011  -0.000000
-   3 O       0.133901  -1.343063  -0.000000   -0.000273  -0.000081  -0.000000
-   4 H       1.090180   2.003117   1.698426    0.000188  -0.000153   0.000015
-   5 H       1.090180   2.003117  -1.698426    0.000188  -0.000153  -0.000015
-   6 H      -0.698557  -2.076899  -1.488786   -0.000254   0.000087   0.000122
-   7 H      -0.698556  -2.076899   1.488786   -0.000254   0.000087  -0.000122
+   1 H      -1.870361   2.081296  -0.000000    0.000241   0.000214   0.000000
+   2 C       0.082086   1.446375  -0.000000    0.000179   0.000027  -0.000000
+   3 O       0.133935  -1.342998  -0.000000   -0.000280  -0.000076  -0.000000
+   4 H       1.090440   2.000903   1.698459    0.000198  -0.000174   0.000004
+   5 H       1.090440   2.000902  -1.698459    0.000198  -0.000174  -0.000004
+   6 H      -0.697873  -2.072981  -1.491717   -0.000268   0.000091   0.000077
+   7 H      -0.697872  -2.072982   1.491717   -0.000268   0.000091  -0.000077
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.18   |       0.30   |
+                 |  CPU   |       0.02   |       0.25   |
                  ----------------------------------------
-                 |  WALL  |       0.18   |       0.31   |
+                 |  WALL  |       0.02   |       0.25   |
                  ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5    -116.08119220 -2.7D-06  0.00012  0.00004  0.00083  0.00210     46.8
+@    5    -116.08101029  2.9D-07  0.00008  0.00003  0.00070  0.00190     41.7
                                      ok       ok       ok           
 
 
@@ -8542,28 +8629,31 @@ total DFT gradient
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.08636    0.00000
-    2 Stretch                  2     3                       1.47688    0.00002
-    3 Stretch                  2     4                       1.08559    0.00000
-    4 Stretch                  2     5                       1.08559    0.00000
-    5 Stretch                  3     6                       0.98262   -0.00012
-    6 Stretch                  3     7                       0.98262   -0.00012
-    7 Bend                     1     2     3               109.11016    0.00001
-    8 Bend                     1     2     4               112.51489   -0.00001
-    9 Bend                     1     2     5               112.51489   -0.00001
-   10 Bend                     2     3     6               112.76240    0.00002
-   11 Bend                     2     3     7               112.76241    0.00002
-   12 Bend                     3     2     4               105.17993   -0.00000
-   13 Bend                     3     2     5               105.17993   -0.00000
-   14 Bend                     4     2     5               111.76928    0.00001
-   15 Bend                     6     3     7               106.59888   -0.00002
-   16 Torsion                  1     2     3     6          60.39919   -0.00000
-   17 Torsion                  1     2     3     7         -60.39920    0.00000
-   18 Torsion                  4     2     3     6        -178.67590   -0.00001
-   19 Torsion                  4     2     3     7          60.52571   -0.00000
-   20 Torsion                  5     2     3     6         -60.52573    0.00000
-   21 Torsion                  5     2     3     7         178.67589    0.00001
-
+    1 Stretch                  1     2                       1.08645   -0.00002
+    2 Stretch                  2     3                       1.47633    0.00001
+    3 Stretch                  2     4                       1.08566   -0.00001
+    4 Stretch                  2     5                       1.08566   -0.00001
+    5 Stretch                  3     6                       0.98290   -0.00008
+    6 Stretch                  3     7                       0.98290   -0.00008
+    7 Bend                     1     2     3               109.07904   -0.00000
+    8 Bend                     1     2     4               112.57029    0.00000
+    9 Bend                     1     2     5               112.57029    0.00000
+   10 Bend                     2     3     6               112.62010    0.00001
+   11 Bend                     2     3     7               112.62011    0.00001
+   12 Bend                     3     2     4               105.13593   -0.00001
+   13 Bend                     3     2     5               105.13593   -0.00001
+   14 Bend                     4     2     5               111.76161    0.00002
+   15 Bend                     6     3     7               106.85694   -0.00001
+   16 Torsion                  1     2     3     6          60.46343    0.00000
+   17 Torsion                  1     2     3     7         -60.46344   -0.00000
+   18 Torsion                  4     2     3     6        -178.58744   -0.00000
+   19 Torsion                  4     2     3     7          60.48569   -0.00000
+   20 Torsion                  5     2     3     6         -60.48570    0.00000
+   21 Torsion                  5     2     3     7         178.58743    0.00000
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
                                  NWChem DFT Module
                                  -----------------
@@ -8597,33 +8687,18 @@ total DFT gradient
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -1.86914921    2.08358836   -0.00000008     1.200
-     2    0.08266341    1.44730003    0.00000001     1.850
-     3    0.13380186   -1.34306000    0.00000001     1.520
-     4    1.09026685    2.00310430    1.69833648     1.200
-     5    1.09026698    2.00310421   -1.69833643     1.200
-     6   -0.69852805   -2.07676098   -1.48927882     1.200
-     7   -0.69852777   -2.07676113    1.48927882     1.200
+     1   -1.87040631    2.08122819   -0.00000009     1.200
+     2    0.08208562    1.44622002    0.00000000     1.850
+     3    0.13397684   -1.34304993    0.00000001     1.520
+     4    1.09050748    2.00103619    1.69838652     1.200
+     5    1.09050760    2.00103616   -1.69838647     1.200
+     6   -0.69793871   -2.07297785   -1.49195877     1.200
+     7   -0.69793844   -2.07297800    1.49195880     1.200
  number of segments per atom =        128
  number of   points per atom =        128
  atom (   nspa,  nppa )
@@ -8636,13 +8711,28 @@ total DFT gradient
     6 (     72,     0 )       0
     7 (     72,     0 )       0
  number of -cosmo- surface points =      416
- molecular surface =     65.151 angstrom**2
- molecular volume  =     31.300 angstrom**3
+ molecular surface =     65.112 angstrom**2
+ molecular volume  =     31.277 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
- G(SMD-CDS) energy (kcal/mol)  =     3.230
- SMD-CDS SASA (angstrom**2)    =    89.781
+ G(SMD-CDS) energy (kcal/mol)  =     3.229
+ SMD-CDS SASA (angstrom**2)    =    89.771
 
   Caching 1-el integrals 
 
@@ -8657,7 +8747,7 @@ total DFT gradient
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -8697,7 +8787,7 @@ total DFT gradient
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -8713,12 +8803,12 @@ total DFT gradient
 
 
 
-   Time after variat. SCF:     46.9
-   Time prior to 1st pass:     46.9
+   Time after variat. SCF:     41.8
+   Time prior to 1st pass:     41.8
 
  Integral file          = ./CH3OH2pWat_SMD_M062X_opt_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      4        Max. records in file   = 143629
+ Max. records in memory =      5        Max. records in file   = 120028
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -8730,49 +8820,49 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./CH3OH2pWat_SMD_M062X_opt_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     14        Max. recs in file   =    765967
+ Max. records in memory =     14        Max. recs in file   =    640101
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667244
+           Heap Space remaining (MW):       12.60            12601708
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.9507339761 -1.62D+02  3.62D-03  9.35D-03    47.2
- d= 0,ls=0.0,diis     2   -115.9527033054 -1.97D-03  4.92D-04  6.20D-04    47.4
- d= 0,ls=0.0,diis     3   -115.9527815438 -7.82D-05  1.65D-04  3.00D-05    47.5
- d= 0,ls=0.0,diis     4   -115.9527852623 -3.72D-06  4.01D-05  1.10D-05    47.7
- d= 0,ls=0.0,diis     5   -115.9527862078 -9.46D-07  1.24D-05  6.52D-07    47.9
- d= 0,ls=0.0,diis     6   -115.9527862764 -6.86D-08  2.14D-06  1.17D-08    48.1
+ d= 0,ls=0.0,diis     1   -115.9507714654 -1.62D+02  3.57D-03  9.14D-03    42.1
+ d= 0,ls=0.0,diis     2   -115.9527025703 -1.93D-03  4.87D-04  6.02D-04    42.4
+ d= 0,ls=0.0,diis     3   -115.9527789263 -7.64D-05  1.63D-04  2.89D-05    42.6
+ d= 0,ls=0.0,diis     4   -115.9527825585 -3.63D-06  3.92D-05  1.04D-05    42.8
+ d= 0,ls=0.0,diis     5   -115.9527834511 -8.93D-07  1.23D-05  6.53D-07    43.0
+ d= 0,ls=0.0,diis     6   -115.9527835195 -6.84D-08  2.06D-06  9.85D-09    43.2
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.67            12667244
+           Heap Space remaining (MW):       12.60            12601708
           Stack Space remaining (MW):       13.11            13106788
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -116.0795158064 -1.27D-01  3.09D-03  6.87D-03    48.5
- d= 0,ls=0.0,diis     2   -116.0811170709 -1.60D-03  6.79D-04  3.63D-04    49.0
- d= 0,ls=0.0,diis     3   -116.0811907501 -7.37D-05  2.26D-04  3.33D-05    49.4
- d= 0,ls=0.0,diis     4   -116.0811907295  2.06D-08  4.37D-05  9.96D-06    49.8
- d= 0,ls=0.0,diis     5   -116.0811923585 -1.63D-06  1.36D-05  4.97D-07    50.3
- d= 0,ls=0.0,diis     6   -116.0811923536  4.92D-09  3.07D-06  5.73D-08    50.7
+ d= 0,ls=0.0,diis     1   -116.0793717178 -1.27D-01  3.06D-03  6.74D-03    43.5
+ d= 0,ls=0.0,diis     2   -116.0809386488 -1.57D-03  6.71D-04  3.54D-04    43.8
+ d= 0,ls=0.0,diis     3   -116.0810091764 -7.05D-05  2.23D-04  3.15D-05    44.0
+ d= 0,ls=0.0,diis     4   -116.0810087874  3.89D-07  4.20D-05  9.17D-06    44.3
+ d= 0,ls=0.0,diis     5   -116.0810102345 -1.45D-06  1.33D-05  4.97D-07    44.6
+ d= 0,ls=0.0,diis     6   -116.0810101892  4.53D-08  2.90D-06  5.08D-08    44.9
 
 
-         Total DFT energy =     -116.081192353554
-      One electron energy =     -238.715868903643
-           Coulomb energy =       96.348897485737
-    Exchange-Corr. energy =      -15.503424231464
- Nuclear repulsion energy =       46.274327501169
+         Total DFT energy =     -116.081010189155
+      One electron energy =     -238.742101700401
+           Coulomb energy =       96.359462043730
+    Exchange-Corr. energy =      -15.503540961714
+ Nuclear repulsion energy =       46.283592705425
 
-             COSMO energy =       -4.485124205354
+             COSMO energy =       -4.478422276195
 
- Numeric. integr. density =       18.000001082407
+ Numeric. integr. density =       18.000001081020
 
-     Total iterative time =      3.9s
+     Total iterative time =      3.1s
 
 
                                 COSMO-SMD solvation results
@@ -8780,420 +8870,420 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952786276367
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950731646681
-                               delta internal energy  =         0.002054629686 (    1.29 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086339879231
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135608232550 (  -85.10 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -116.081192353554
-                       G(SMD-CDS) energy contribution =         0.005147525678 (    3.23 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.128406077187 (  -80.58 kcal/mol)
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -115.952783519498
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -115.950768889765
+                               delta internal energy  =         0.002014629732 (    1.26 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -116.086155378022
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.135386488256 (  -84.96 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -116.081010189155
+                       G(SMD-CDS) energy contribution =         0.005145188867 (    3.23 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.128226669658 (  -80.46 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.978490D+01
-              MO Center=  7.1D-02, -7.1D-01,  7.3D-09, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.978529D+01
+              MO Center=  7.1D-02, -7.1D-01,  5.4D-09, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.993940  3 O  s          
+    18      0.993941  3 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.062674D+01
-              MO Center=  4.4D-02,  7.7D-01,  5.3D-09, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.062682D+01
+              MO Center=  4.3D-02,  7.7D-01,  1.0D-09, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.993987  2 C  s                  4      0.041113  2 C  s          
+     3      0.993987  2 C  s                  4      0.041115  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.280011D+00
-              MO Center= -3.5D-02, -6.6D-01,  2.0D-08, r^2= 5.6D-01
+ Vector    3  Occ=2.000000D+00  E=-1.280502D+00
+              MO Center= -3.5D-02, -6.6D-01,  1.4D-08, r^2= 5.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.481934  3 O  s                 23      0.437479  3 O  s          
-    18     -0.209286  3 O  s                 37      0.105472  6 H  s          
-    39      0.105472  7 H  s                  4      0.087870  2 C  s          
-     6     -0.074958  2 C  py                20     -0.071721  3 O  px         
-     3     -0.048449  2 C  s                 24     -0.035945  3 O  px         
+    19      0.481824  3 O  s                 23      0.437625  3 O  s          
+    18     -0.209273  3 O  s                 37      0.105330  6 H  s          
+    39      0.105330  7 H  s                  4      0.088006  2 C  s          
+     6     -0.075115  2 C  py                20     -0.071703  3 O  px         
+     3     -0.048545  2 C  s                 24     -0.036095  3 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-8.451146D-01
-              MO Center=  4.4D-02,  3.2D-01,  1.5D-08, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.452028D-01
+              MO Center=  4.4D-02,  3.2D-01,  1.9D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.354231  2 C  s                  8      0.307634  2 C  s          
-    21      0.291636  3 O  py                 3     -0.177979  2 C  s          
-    25      0.160206  3 O  py                33      0.119208  4 H  s          
-    35      0.119208  5 H  s                  1      0.111631  1 H  s          
-    23     -0.104564  3 O  s                 19     -0.086881  3 O  s          
+     4      0.354149  2 C  s                  8      0.307866  2 C  s          
+    21      0.291725  3 O  py                 3     -0.177974  2 C  s          
+    25      0.160293  3 O  py                33      0.119186  4 H  s          
+    35      0.119186  5 H  s                  1      0.111579  1 H  s          
+    23     -0.105231  3 O  s                 19     -0.087350  3 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-7.258018D-01
-              MO Center= -4.5D-02, -7.1D-01,  1.6D-08, r^2= 8.5D-01
+ Vector    5  Occ=2.000000D+00  E=-7.266404D-01
+              MO Center= -4.5D-02, -7.1D-01,  2.0D-08, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.538583  3 O  pz                26      0.317922  3 O  pz         
-    37     -0.201496  6 H  s                 39      0.201496  7 H  s          
-     7      0.115066  2 C  pz                29     -0.057733  3 O  dxz        
-    11      0.049293  2 C  pz                33      0.041442  4 H  s          
-    35     -0.041442  5 H  s                 38     -0.040853  6 H  s          
+    22      0.538429  3 O  pz                26      0.317876  3 O  pz         
+    37     -0.201574  6 H  s                 39      0.201574  7 H  s          
+     7      0.114961  2 C  pz                29     -0.057821  3 O  dxz        
+    11      0.049415  2 C  pz                33      0.041361  4 H  s          
+    35     -0.041361  5 H  s                 38     -0.040679  6 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-6.321422D-01
-              MO Center= -8.6D-02,  7.7D-02, -5.4D-09, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-6.321764D-01
+              MO Center= -8.7D-02,  7.6D-02, -1.2D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.329725  3 O  py                20      0.323326  3 O  px         
-     6     -0.257701  2 C  py                24      0.206759  3 O  px         
-    25      0.206388  3 O  py                 8     -0.201624  2 C  s          
-    23      0.161374  3 O  s                  1     -0.158885  1 H  s          
-     5      0.133593  2 C  px                 4     -0.127224  2 C  s          
+    21      0.328816  3 O  py                20      0.324466  3 O  px         
+     6     -0.257178  2 C  py                24      0.207643  3 O  px         
+    25      0.205896  3 O  py                 8     -0.201523  2 C  s          
+    23      0.161050  3 O  s                  1     -0.159129  1 H  s          
+     5      0.134554  2 C  px                 4     -0.126966  2 C  s          
 
- Vector    7  Occ=2.000000D+00  E=-5.765937D-01
-              MO Center=  1.7D-01, -3.8D-02, -2.8D-08, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-5.769814D-01
+              MO Center=  1.7D-01, -3.8D-02, -4.5D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.366137  3 O  px                21     -0.326555  3 O  py         
-     5      0.259489  2 C  px                24      0.249757  3 O  px         
-    25     -0.219004  3 O  py                 6      0.195427  2 C  py         
-     9      0.124763  2 C  px                33      0.121044  4 H  s          
-    35      0.121044  5 H  s                  8      0.097237  2 C  s          
+    20      0.365270  3 O  px                21     -0.327675  3 O  py         
+     5      0.258753  2 C  px                24      0.249186  3 O  px         
+    25     -0.219719  3 O  py                 6      0.196334  2 C  py         
+     9      0.124499  2 C  px                33      0.121185  4 H  s          
+    35      0.121185  5 H  s                  8      0.098099  2 C  s          
 
- Vector    8  Occ=2.000000D+00  E=-4.974601D-01
-              MO Center=  2.6D-01,  7.9D-01,  1.2D-07, r^2= 1.3D+00
+ Vector    8  Occ=2.000000D+00  E=-4.975826D-01
+              MO Center=  2.6D-01,  7.9D-01,  1.1D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.468624  2 C  pz                33      0.236153  4 H  s          
-    35     -0.236153  5 H  s                 11      0.232789  2 C  pz         
-    22     -0.152810  3 O  pz                34      0.151964  4 H  s          
-    36     -0.151964  5 H  s                 26     -0.098606  3 O  pz         
-    37      0.076066  6 H  s                 39     -0.076066  7 H  s          
+     7      0.468643  2 C  pz                33      0.236132  4 H  s          
+    35     -0.236132  5 H  s                 11      0.233190  2 C  pz         
+    22     -0.152798  3 O  pz                34      0.151704  4 H  s          
+    36     -0.151704  5 H  s                 26     -0.098566  3 O  pz         
+    37      0.076111  6 H  s                 39     -0.076111  7 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.633634D-01
-              MO Center= -1.0D-01,  3.4D-01, -1.1D-07, r^2= 1.7D+00
+ Vector    9  Occ=2.000000D+00  E=-4.635431D-01
+              MO Center= -1.0D-01,  3.4D-01, -9.1D-08, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20     -0.397903  3 O  px                 5      0.383463  2 C  px         
-    24     -0.299939  3 O  px                 1     -0.246675  1 H  s          
-     9      0.186472  2 C  px                 2     -0.175196  1 H  s          
-    23     -0.123982  3 O  s                 33      0.114484  4 H  s          
-    35      0.114485  5 H  s                 21      0.099797  3 O  py         
+    20     -0.397786  3 O  px                 5      0.383616  2 C  px         
+    24     -0.299859  3 O  px                 1     -0.246720  1 H  s          
+     9      0.186720  2 C  px                 2     -0.174991  1 H  s          
+    23     -0.123811  3 O  s                 33      0.114585  4 H  s          
+    35      0.114585  5 H  s                 21      0.099475  3 O  py         
 
- Vector   10  Occ=0.000000D+00  E= 6.799534D-02
-              MO Center= -3.3D-01, -6.0D-01,  8.5D-08, r^2= 3.0D+00
+ Vector   10  Occ=0.000000D+00  E= 6.765898D-02
+              MO Center= -3.3D-01, -6.0D-01,  2.2D-07, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.316175  3 O  s                 38     -0.709093  6 H  s          
-    40     -0.709093  7 H  s                 10      0.560779  2 C  py         
-     6      0.268005  2 C  py                24     -0.257226  3 O  px         
-     2     -0.210457  1 H  s                 34     -0.189537  4 H  s          
-    36     -0.189536  5 H  s                 19      0.188163  3 O  s          
+    23      1.314656  3 O  s                 38     -0.710227  6 H  s          
+    40     -0.710227  7 H  s                 10      0.558683  2 C  py         
+     6      0.266621  2 C  py                24     -0.257448  3 O  px         
+     2     -0.210802  1 H  s                 34     -0.190935  4 H  s          
+    36     -0.190934  5 H  s                 19      0.188172  3 O  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.606885D-01
-              MO Center= -3.6D-01, -1.0D+00,  4.8D-07, r^2= 2.9D+00
+ Vector   11  Occ=0.000000D+00  E= 1.603939D-01
+              MO Center= -3.6D-01, -1.0D+00, -2.7D-06, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.164774  6 H  s                 40     -1.164774  7 H  s          
-    26      0.674718  3 O  pz                22      0.367250  3 O  pz         
-    34     -0.345562  4 H  s                 36      0.345560  5 H  s          
-    11      0.247618  2 C  pz                37      0.158554  6 H  s          
-    39     -0.158554  7 H  s                  7      0.121671  2 C  pz         
+    38      1.164499  6 H  s                 40     -1.164497  7 H  s          
+    26      0.675642  3 O  pz                22      0.367670  3 O  pz         
+    34     -0.342292  4 H  s                 36      0.342295  5 H  s          
+    11      0.244785  2 C  pz                37      0.158469  6 H  s          
+    39     -0.158469  7 H  s                  7      0.121223  2 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 1.641491D-01
-              MO Center= -6.9D-02,  8.2D-01, -1.8D-06, r^2= 3.0D+00
+ Vector   12  Occ=0.000000D+00  E= 1.641799D-01
+              MO Center= -7.0D-02,  8.1D-01,  1.1D-06, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.224985  2 C  s                  2     -0.900582  1 H  s          
-    34     -0.771498  4 H  s                 36     -0.771500  5 H  s          
-    25     -0.651526  3 O  py                10     -0.507592  2 C  py         
-    23     -0.464987  3 O  s                 21     -0.311091  3 O  py         
-    38     -0.283056  6 H  s                 40     -0.283052  7 H  s          
+     8      2.219904  2 C  s                  2     -0.897578  1 H  s          
+    34     -0.766493  4 H  s                 36     -0.766493  5 H  s          
+    25     -0.654200  3 O  py                10     -0.515182  2 C  py         
+    23     -0.469248  3 O  s                 21     -0.312404  3 O  py         
+    38     -0.283508  6 H  s                 40     -0.283512  7 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.897048D-01
-              MO Center=  7.7D-02,  3.1D-01, -2.1D-08, r^2= 3.7D+00
+ Vector   13  Occ=0.000000D+00  E= 1.895999D-01
+              MO Center=  7.8D-02,  3.1D-01,  4.0D-07, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.101579  2 C  s                 10      0.949984  2 C  py         
-    34     -0.944372  4 H  s                 36     -0.944374  5 H  s          
-    38      0.612153  6 H  s                 40      0.612155  7 H  s          
-     2     -0.505539  1 H  s                 25      0.487671  3 O  py         
-     6      0.325520  2 C  py                21      0.278736  3 O  py         
+     8      1.110461  2 C  s                 10      0.948118  2 C  py         
+    34     -0.946237  4 H  s                 36     -0.946238  5 H  s          
+    38      0.610661  6 H  s                 40      0.610663  7 H  s          
+     2     -0.512875  1 H  s                 25      0.484410  3 O  py         
+     6      0.324925  2 C  py                21      0.277319  3 O  py         
 
- Vector   14  Occ=0.000000D+00  E= 2.116221D-01
-              MO Center=  4.8D-01,  9.4D-01,  4.5D-06, r^2= 3.1D+00
+ Vector   14  Occ=0.000000D+00  E= 2.115455D-01
+              MO Center=  4.8D-01,  9.4D-01,  4.2D-06, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34     -1.547047  4 H  s                 36      1.547039  5 H  s          
-    11      1.408732  2 C  pz                 7      0.362189  2 C  pz         
-    26     -0.317954  3 O  pz                38     -0.280564  6 H  s          
-    40      0.280563  7 H  s                 22     -0.123576  3 O  pz         
-    33     -0.106309  4 H  s                 35      0.106309  5 H  s          
+    34     -1.547177  4 H  s                 36      1.547169  5 H  s          
+    11      1.408924  2 C  pz                 7      0.362361  2 C  pz         
+    26     -0.316486  3 O  pz                38     -0.277425  6 H  s          
+    40      0.277424  7 H  s                 22     -0.122870  3 O  pz         
+    33     -0.106644  4 H  s                 35      0.106644  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 2.148321D-01
+ Vector   15  Occ=0.000000D+00  E= 2.147719D-01
               MO Center= -5.3D-01,  1.1D+00, -3.2D-06, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.902205  1 H  s                  9      1.407109  2 C  px         
-    34     -0.823609  4 H  s                 36     -0.823622  5 H  s          
-     5      0.388891  2 C  px                10     -0.246587  2 C  py         
-    24     -0.214518  3 O  px                25     -0.145222  3 O  py         
-     1      0.121005  1 H  s                 38     -0.119169  6 H  s          
+     2      1.901076  1 H  s                  9      1.407976  2 C  px         
+    34     -0.825699  4 H  s                 36     -0.825712  5 H  s          
+     5      0.389179  2 C  px                10     -0.245064  2 C  py         
+    24     -0.214180  3 O  px                25     -0.144476  3 O  py         
+     1      0.121033  1 H  s                 38     -0.117140  6 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 5.444602D-01
-              MO Center=  8.6D-02,  9.1D-01,  1.9D-08, r^2= 2.0D+00
+ Vector   16  Occ=0.000000D+00  E= 5.443559D-01
+              MO Center=  8.5D-02,  9.1D-01,  1.0D-09, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.519040  2 C  py                 6     -0.932199  2 C  py         
-    23      0.830217  3 O  s                  8     -0.639308  2 C  s          
-     4      0.318165  2 C  s                 25      0.307681  3 O  py         
-     9     -0.221215  2 C  px                 1     -0.191970  1 H  s          
-    21     -0.183042  3 O  py                38      0.181654  6 H  s          
+    10      1.518648  2 C  py                 6     -0.932226  2 C  py         
+    23      0.829750  3 O  s                  8     -0.640000  2 C  s          
+     4      0.318251  2 C  s                 25      0.306266  3 O  py         
+     9     -0.220184  2 C  px                 1     -0.192001  1 H  s          
+    21     -0.182953  3 O  py                38      0.183399  6 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 5.799858D-01
-              MO Center= -1.6D-01,  5.6D-01, -9.6D-07, r^2= 2.2D+00
+ Vector   17  Occ=0.000000D+00  E= 5.800586D-01
+              MO Center= -1.6D-01,  5.7D-01, -5.7D-07, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.483603  2 C  pz                 7     -0.701594  2 C  pz         
-    33     -0.407749  4 H  s                 35      0.407748  5 H  s          
-    37      0.250992  6 H  s                 39     -0.250992  7 H  s          
-    34     -0.226968  4 H  s                 36      0.226967  5 H  s          
-    14     -0.171733  2 C  dxz               31      0.094512  3 O  dyz        
+    11      1.486230  2 C  pz                 7     -0.702488  2 C  pz         
+    33     -0.407876  4 H  s                 35      0.407876  5 H  s          
+    37      0.249707  6 H  s                 39     -0.249707  7 H  s          
+    34     -0.227869  4 H  s                 36      0.227868  5 H  s          
+    14     -0.172026  2 C  dxz               31      0.094176  3 O  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 5.902209D-01
-              MO Center=  2.5D-01,  6.6D-01,  8.0D-07, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 5.902670D-01
+              MO Center=  2.5D-01,  6.6D-01,  4.5D-07, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.665647  2 C  px                 5     -0.732848  2 C  px         
-     1      0.428060  1 H  s                  2      0.399990  1 H  s          
-    33     -0.253110  4 H  s                 35     -0.253112  5 H  s          
-    34     -0.221473  4 H  s                 36     -0.221474  5 H  s          
-    10      0.207679  2 C  py                23      0.202490  3 O  s          
+     9      1.667785  2 C  px                 5     -0.733094  2 C  px         
+     1      0.428177  1 H  s                  2      0.401734  1 H  s          
+    33     -0.252883  4 H  s                 35     -0.252884  5 H  s          
+    34     -0.222590  4 H  s                 36     -0.222590  5 H  s          
+    10      0.207411  2 C  py                23      0.201958  3 O  s          
 
- Vector   19  Occ=0.000000D+00  E= 7.977572D-01
-              MO Center= -6.3D-02, -3.3D-01, -6.4D-07, r^2= 2.8D+00
+ Vector   19  Occ=0.000000D+00  E= 7.975329D-01
+              MO Center= -6.2D-02, -3.3D-01, -5.4D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.490922  2 C  pz                34     -0.873927  4 H  s          
-    36      0.873927  5 H  s                 38      0.717634  6 H  s          
-    40     -0.717633  7 H  s                 37     -0.672211  6 H  s          
-    39      0.672210  7 H  s                  7     -0.595108  2 C  pz         
-    26     -0.448654  3 O  pz                29     -0.269192  3 O  dxz        
+    11      1.487731  2 C  pz                34     -0.873193  4 H  s          
+    36      0.873192  5 H  s                 38      0.717300  6 H  s          
+    40     -0.717299  7 H  s                 37     -0.672498  6 H  s          
+    39      0.672497  7 H  s                  7     -0.594187  2 C  pz         
+    26     -0.447918  3 O  pz                29     -0.269680  3 O  dxz        
 
- Vector   20  Occ=0.000000D+00  E= 8.269617D-01
-              MO Center= -2.2D-01, -9.4D-01,  6.5D-07, r^2= 1.8D+00
+ Vector   20  Occ=0.000000D+00  E= 8.254788D-01
+              MO Center= -2.2D-01, -9.4D-01,  7.0D-07, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.730581  6 H  s                 39      0.730583  7 H  s          
-    23      0.589262  3 O  s                 38     -0.534966  6 H  s          
-    40     -0.534967  7 H  s                  2     -0.481934  1 H  s          
-    25      0.450272  3 O  py                20      0.433213  3 O  px         
-     9     -0.422661  2 C  px                19     -0.312368  3 O  s          
+    37      0.732228  6 H  s                 39      0.732229  7 H  s          
+    23      0.594315  3 O  s                 38     -0.536327  6 H  s          
+    40     -0.536328  7 H  s                  2     -0.480616  1 H  s          
+    25      0.452970  3 O  py                20      0.428497  3 O  px         
+     9     -0.423068  2 C  px                19     -0.314788  3 O  s          
 
- Vector   21  Occ=0.000000D+00  E= 8.912018D-01
-              MO Center=  5.6D-03,  2.3D-01,  3.0D-07, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 8.909394D-01
+              MO Center=  6.5D-03,  2.2D-01,  3.5D-07, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.492486  2 C  px                 2      1.379268  1 H  s          
-    24     -0.866571  3 O  px                 5     -0.704952  2 C  px         
-    34     -0.677031  4 H  s                 36     -0.677030  5 H  s          
-    20      0.620670  3 O  px                 1     -0.418505  1 H  s          
-    33      0.330597  4 H  s                 35      0.330597  5 H  s          
+     9      1.490874  2 C  px                 2      1.376265  1 H  s          
+    24     -0.868973  3 O  px                 5     -0.703416  2 C  px         
+    34     -0.675145  4 H  s                 36     -0.675144  5 H  s          
+    20      0.622910  3 O  px                 1     -0.417179  1 H  s          
+    33      0.329559  4 H  s                 35      0.329558  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 9.310217D-01
-              MO Center= -1.1D-01,  5.5D-01, -6.7D-09, r^2= 2.1D+00
+ Vector   22  Occ=0.000000D+00  E= 9.306951D-01
+              MO Center= -1.2D-01,  5.5D-01, -1.0D-06, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.808763  1 H  s                 23     -0.746385  3 O  s          
-     2     -0.589138  1 H  s                 33      0.533071  4 H  s          
-    35      0.533071  5 H  s                 25     -0.465888  3 O  py         
-    19      0.444350  3 O  s                 21      0.400983  3 O  py         
-     6     -0.328616  2 C  py                 8     -0.292075  2 C  s          
+     1      0.811191  1 H  s                 23     -0.742735  3 O  s          
+     2     -0.594829  1 H  s                 33      0.531074  4 H  s          
+    35      0.531076  5 H  s                 25     -0.464415  3 O  py         
+    19      0.442857  3 O  s                 21      0.400713  3 O  py         
+     6     -0.327481  2 C  py                 8     -0.292833  2 C  s          
 
- Vector   23  Occ=0.000000D+00  E= 9.395816D-01
-              MO Center=  2.0D-01,  3.1D-01, -6.2D-07, r^2= 2.9D+00
+ Vector   23  Occ=0.000000D+00  E= 9.395179D-01
+              MO Center=  2.0D-01,  3.1D-01,  3.6D-07, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.095934  4 H  s                 36     -1.095936  5 H  s          
-    11     -0.822112  2 C  pz                38      0.641655  6 H  s          
-    40     -0.641654  7 H  s                 33     -0.611859  4 H  s          
-    35      0.611859  5 H  s                  7      0.583390  2 C  pz         
-    26      0.496433  3 O  pz                22     -0.477429  3 O  pz         
+    34      1.095327  4 H  s                 36     -1.095329  5 H  s          
+    11     -0.821478  2 C  pz                38      0.642695  6 H  s          
+    40     -0.642695  7 H  s                 33     -0.611206  4 H  s          
+    35      0.611204  5 H  s                  7      0.582441  2 C  pz         
+    26      0.498442  3 O  pz                22     -0.478788  3 O  pz         
 
- Vector   24  Occ=0.000000D+00  E= 9.645947D-01
-              MO Center=  2.0D-01, -1.6D-01, -3.2D-07, r^2= 2.8D+00
+ Vector   24  Occ=0.000000D+00  E= 9.643090D-01
+              MO Center=  2.1D-01, -1.5D-01, -3.9D-07, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.273487  2 C  s                 23      1.121875  3 O  s          
-    34     -0.720076  4 H  s                 36     -0.720077  5 H  s          
-    19     -0.608887  3 O  s                 25     -0.545929  3 O  py         
-     4     -0.519254  2 C  s                 24      0.504349  3 O  px         
-    38     -0.461456  6 H  s                 40     -0.461457  7 H  s          
+     8      1.274007  2 C  s                 23      1.112161  3 O  s          
+    34     -0.722967  4 H  s                 36     -0.722969  5 H  s          
+    19     -0.604079  3 O  s                 25     -0.547174  3 O  py         
+     4     -0.519384  2 C  s                 24      0.504781  3 O  px         
+    38     -0.457833  6 H  s                 40     -0.457834  7 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.033751D+00
-              MO Center= -1.8D-02,  6.0D-01,  8.3D-07, r^2= 2.9D+00
+ Vector   25  Occ=0.000000D+00  E= 1.033628D+00
+              MO Center= -1.7D-02,  6.0D-01,  6.6D-07, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.840300  2 C  s                  4     -1.693335  2 C  s          
-     2     -1.230293  1 H  s                 34     -1.147330  4 H  s          
-    36     -1.147328  5 H  s                 10      0.675820  2 C  py         
-    25      0.528622  3 O  py                21     -0.433546  3 O  py         
-    23     -0.385985  3 O  s                 38      0.284966  6 H  s          
+     8      3.832257  2 C  s                  4     -1.690557  2 C  s          
+     2     -1.227414  1 H  s                 34     -1.146954  4 H  s          
+    36     -1.146952  5 H  s                 10      0.675206  2 C  py         
+    25      0.532587  3 O  py                21     -0.434963  3 O  py         
+    23     -0.393957  3 O  s                 38      0.288704  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.075622D+00
-              MO Center=  1.7D-01, -3.2D-01, -9.3D-08, r^2= 2.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.075276D+00
+              MO Center=  1.7D-01, -3.2D-01, -8.1D-08, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.554792  3 O  pz                22     -0.856764  3 O  pz         
-    38      0.699147  6 H  s                 40     -0.699148  7 H  s          
-    34     -0.459805  4 H  s                 36      0.459806  5 H  s          
-     7     -0.362261  2 C  pz                14      0.314746  2 C  dxz        
-    33      0.297698  4 H  s                 35     -0.297698  5 H  s          
+    26      1.554964  3 O  pz                22     -0.855981  3 O  pz         
+    38      0.697640  6 H  s                 40     -0.697640  7 H  s          
+    34     -0.461944  4 H  s                 36      0.461945  5 H  s          
+     7     -0.363589  2 C  pz                14      0.314777  2 C  dxz        
+    33      0.297889  4 H  s                 35     -0.297889  5 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.107259D+00
-              MO Center= -2.2D-01, -5.7D-01, -9.2D-08, r^2= 2.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.106285D+00
+              MO Center= -2.3D-01, -5.7D-01,  3.4D-08, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.525595  2 C  s                 25     -1.415727  3 O  py         
-    23      1.232223  3 O  s                 24     -0.870815  3 O  px         
-     4     -0.838098  2 C  s                 38     -0.721993  6 H  s          
-    40     -0.721993  7 H  s                  2     -0.660814  1 H  s          
-    19     -0.661986  3 O  s                 21      0.488381  3 O  py         
+     8      2.536944  2 C  s                 25     -1.409605  3 O  py         
+    23      1.239115  3 O  s                 24     -0.868746  3 O  px         
+     4     -0.844208  2 C  s                 38     -0.723974  6 H  s          
+    40     -0.723974  7 H  s                  2     -0.665651  1 H  s          
+    19     -0.666415  3 O  s                 21      0.486238  3 O  py         
 
- Vector   28  Occ=0.000000D+00  E= 1.439147D+00
-              MO Center=  1.4D-02,  6.8D-02,  2.9D-08, r^2= 1.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.439099D+00
+              MO Center=  1.4D-02,  6.8D-02,  8.8D-09, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.185715  2 C  s                 23     -2.831045  3 O  s          
-    25     -1.018844  3 O  py                19      0.941803  3 O  s          
-     4     -0.891816  2 C  s                 10     -0.766382  2 C  py         
-    28      0.768152  3 O  dxy               13     -0.697800  2 C  dxy        
-    30      0.463135  3 O  dyy               34     -0.461491  4 H  s          
+     8      3.178892  2 C  s                 23     -2.822590  3 O  s          
+    25     -1.017956  3 O  py                19      0.938246  3 O  s          
+     4     -0.889202  2 C  s                 28      0.770342  3 O  dxy        
+    10     -0.766284  2 C  py                13     -0.700572  2 C  dxy        
+    30      0.461435  3 O  dyy               34     -0.460894  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.523596D+00
-              MO Center=  1.1D-01, -2.0D-01,  1.9D-08, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 1.522725D+00
+              MO Center=  1.1D-01, -2.0D-01,  2.4D-08, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.991842  3 O  dyz               16      0.943697  2 C  dyz        
-    29      0.790506  3 O  dxz               26      0.436684  3 O  pz         
-    14     -0.331288  2 C  dxz               37      0.166722  6 H  s          
-    39     -0.166722  7 H  s                 33     -0.117208  4 H  s          
-    35      0.117208  5 H  s                 38      0.114445  6 H  s          
+    31     -0.992697  3 O  dyz               16      0.943258  2 C  dyz        
+    29      0.789363  3 O  dxz               26      0.437164  3 O  pz         
+    14     -0.330555  2 C  dxz               37      0.166543  6 H  s          
+    39     -0.166543  7 H  s                 33     -0.117276  4 H  s          
+    35      0.117275  5 H  s                 38      0.114721  6 H  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.540345D+00
-              MO Center=  5.9D-02, -2.2D-01, -1.0D-09, r^2= 1.4D+00
+ Vector   30  Occ=0.000000D+00  E= 1.539588D+00
+              MO Center=  6.0D-02, -2.2D-01, -1.7D-08, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.654984  3 O  s                  8     -2.199483  2 C  s          
-    19     -0.916532  3 O  s                 13     -0.699519  2 C  dxy        
-    25      0.690603  3 O  py                28      0.683340  3 O  dxy        
-    32     -0.651841  3 O  dzz               10      0.587531  2 C  py         
-     4      0.547023  2 C  s                 30     -0.355713  3 O  dyy        
+    23      2.667314  3 O  s                  8     -2.215863  2 C  s          
+    19     -0.920139  3 O  s                 13     -0.698346  2 C  dxy        
+    25      0.698567  3 O  py                28      0.682128  3 O  dxy        
+    32     -0.650823  3 O  dzz               10      0.592815  2 C  py         
+     4      0.550687  2 C  s                 30     -0.357720  3 O  dyy        
 
- Vector   31  Occ=0.000000D+00  E= 1.941954D+00
-              MO Center= -4.1D-02,  5.8D-03, -7.2D-08, r^2= 1.3D+00
+ Vector   31  Occ=0.000000D+00  E= 1.942592D+00
+              MO Center= -4.1D-02,  5.3D-03, -9.6D-08, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.072748  3 O  s                  8     -1.185332  2 C  s          
-    19     -0.893471  3 O  s                 27     -0.768544  3 O  dxx        
-    24     -0.560065  3 O  px                12     -0.510678  2 C  dxx        
-     1      0.470327  1 H  s                 25      0.459097  3 O  py         
-     9      0.450813  2 C  px                37     -0.422057  6 H  s          
+    23      2.076950  3 O  s                  8     -1.189456  2 C  s          
+    19     -0.894898  3 O  s                 27     -0.769369  3 O  dxx        
+    24     -0.558786  3 O  px                12     -0.510571  2 C  dxx        
+     1      0.471373  1 H  s                 25      0.464202  3 O  py         
+     9      0.449640  2 C  px                37     -0.422166  6 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.044673D+00
-              MO Center=  7.2D-02,  2.0D-01,  2.8D-08, r^2= 1.4D+00
+ Vector   32  Occ=0.000000D+00  E= 2.045539D+00
+              MO Center=  7.2D-02,  2.0D-01,  3.9D-08, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.013718  3 O  s                 17      0.680895  2 C  dzz        
-    15     -0.613959  2 C  dyy               24     -0.588861  3 O  px         
-     9      0.528067  2 C  px                13     -0.512366  2 C  dxy        
-    30     -0.475812  3 O  dyy               32      0.440285  3 O  dzz        
-    37     -0.434445  6 H  s                 39     -0.434445  7 H  s          
+    23      1.017015  3 O  s                 17      0.682448  2 C  dzz        
+    15     -0.614749  2 C  dyy               24     -0.588013  3 O  px         
+     9      0.528470  2 C  px                13     -0.507697  2 C  dxy        
+    30     -0.476008  3 O  dyy               32      0.441339  3 O  dzz        
+    37     -0.435202  6 H  s                 39     -0.435202  7 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.085875D+00
-              MO Center=  2.4D-02,  2.1D-01,  1.6D-07, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.087368D+00
+              MO Center=  2.5D-02,  2.1D-01,  1.8D-07, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.077699  2 C  dxz               16     -1.046016  2 C  dyz        
-    26     -0.869983  3 O  pz                29      0.817196  3 O  dxz        
-    31     -0.803282  3 O  dyz               11      0.788299  2 C  pz         
-    37     -0.326376  6 H  s                 39      0.326376  7 H  s          
-    33     -0.320583  4 H  s                 35      0.320582  5 H  s          
+    14      1.080076  2 C  dxz               16     -1.046245  2 C  dyz        
+    26     -0.869569  3 O  pz                29      0.812823  3 O  dxz        
+    31     -0.806931  3 O  dyz               11      0.788155  2 C  pz         
+    37     -0.325786  6 H  s                 39      0.325787  7 H  s          
+    33     -0.321899  4 H  s                 35      0.321898  5 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.248956D+00
-              MO Center=  2.3D-02, -9.1D-02, -1.5D-07, r^2= 1.5D+00
+ Vector   34  Occ=0.000000D+00  E= 2.248457D+00
+              MO Center=  2.4D-02, -9.6D-02, -1.5D-07, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.780633  3 O  s                 28      1.048595  3 O  dxy        
-     8     -0.970099  2 C  s                 12      0.713612  2 C  dxx        
-    27     -0.590161  3 O  dxx               19     -0.556478  3 O  s          
-    37     -0.540710  6 H  s                 39     -0.540709  7 H  s          
-    17     -0.466266  2 C  dzz                1     -0.462472  1 H  s          
+    23      1.783448  3 O  s                 28      1.053874  3 O  dxy        
+     8     -0.975739  2 C  s                 12      0.710697  2 C  dxx        
+    27     -0.591040  3 O  dxx               19     -0.557249  3 O  s          
+    37     -0.540605  6 H  s                 39     -0.540604  7 H  s          
+    17     -0.462397  2 C  dzz                1     -0.458136  1 H  s          
 
- Vector   35  Occ=0.000000D+00  E= 2.281793D+00
-              MO Center=  1.1D-01,  6.9D-01,  9.0D-08, r^2= 1.1D+00
+ Vector   35  Occ=0.000000D+00  E= 2.281291D+00
+              MO Center=  1.1D-01,  6.9D-01,  1.4D-07, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.492967  2 C  dxz               16      1.194821  2 C  dyz        
-    33     -0.643006  4 H  s                 35      0.643005  5 H  s          
-    31      0.564208  3 O  dyz               11      0.347823  2 C  pz         
-    29     -0.187483  3 O  dxz                7      0.139332  2 C  pz         
-    34      0.106425  4 H  s                 36     -0.106426  5 H  s          
+    14      1.490415  2 C  dxz               16      1.195996  2 C  dyz        
+    33     -0.641999  4 H  s                 35      0.641998  5 H  s          
+    31      0.572446  3 O  dyz               11      0.347249  2 C  pz         
+    29     -0.179871  3 O  dxz                7      0.138693  2 C  pz         
+    34      0.106407  4 H  s                 36     -0.106407  5 H  s          
 
- Vector   36  Occ=0.000000D+00  E= 2.303127D+00
-              MO Center=  2.0D-02,  4.2D-01, -1.2D-08, r^2= 1.3D+00
+ Vector   36  Occ=0.000000D+00  E= 2.302422D+00
+              MO Center=  2.0D-02,  4.3D-01, -7.1D-08, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.421334  2 C  dxy               28      1.042937  3 O  dxy        
-     1      0.607661  1 H  s                 17      0.556853  2 C  dzz        
-    23      0.504990  3 O  s                 12     -0.483010  2 C  dxx        
-     8     -0.355901  2 C  s                 33     -0.264592  4 H  s          
-    35     -0.264592  5 H  s                 37     -0.180649  6 H  s          
+    13      1.422444  2 C  dxy               28      1.036092  3 O  dxy        
+     1      0.609887  1 H  s                 17      0.558267  2 C  dzz        
+    12     -0.487968  2 C  dxx               23      0.483980  3 O  s          
+     8     -0.346022  2 C  s                 33     -0.265528  4 H  s          
+    35     -0.265530  5 H  s                 37     -0.173790  6 H  s          
 
- Vector   37  Occ=0.000000D+00  E= 2.519292D+00
-              MO Center=  2.2D-02, -7.2D-01,  3.2D-08, r^2= 9.6D-01
+ Vector   37  Occ=0.000000D+00  E= 2.518549D+00
+              MO Center=  2.1D-02, -7.2D-01,  2.4D-08, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.636700  3 O  dxz               31      1.396903  3 O  dyz        
-    37     -0.925518  6 H  s                 39      0.925518  7 H  s          
-    26     -0.883361  3 O  pz                14     -0.325472  2 C  dxz        
-    11      0.146619  2 C  pz                16      0.117633  2 C  dyz        
-    33      0.075385  4 H  s                 35     -0.075386  5 H  s          
+    29      1.640774  3 O  dxz               31      1.388958  3 O  dyz        
+    37     -0.926018  6 H  s                 39      0.926019  7 H  s          
+    26     -0.887891  3 O  pz                14     -0.331237  2 C  dxz        
+    11      0.145624  2 C  pz                16      0.108999  2 C  dyz        
+    33      0.078073  4 H  s                 35     -0.078073  5 H  s          
 
- Vector   38  Occ=0.000000D+00  E= 2.715611D+00
-              MO Center=  5.5D-02, -4.9D-02,  9.1D-09, r^2= 1.5D+00
+ Vector   38  Occ=0.000000D+00  E= 2.715655D+00
+              MO Center=  5.5D-02, -5.0D-02,  6.2D-09, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -1.964277  3 O  s                  8      1.788876  2 C  s          
-    25     -1.538459  3 O  py                30     -0.992498  3 O  dyy        
-    15      0.939456  2 C  dyy               10     -0.875478  2 C  py         
-    32      0.808511  3 O  dzz                6     -0.684965  2 C  py         
-    27      0.594913  3 O  dxx               17     -0.553853  2 C  dzz        
+    23     -1.966522  3 O  s                  8      1.788874  2 C  s          
+    25     -1.537499  3 O  py                30     -0.993555  3 O  dyy        
+    15      0.939743  2 C  dyy               10     -0.875471  2 C  py         
+    32      0.809432  3 O  dzz                6     -0.685896  2 C  py         
+    27      0.595101  3 O  dxx               17     -0.553530  2 C  dzz        
 
- Vector   39  Occ=0.000000D+00  E= 3.690068D+00
-              MO Center=  6.2D-02, -6.7D-01,  6.2D-09, r^2= 1.2D+00
+ Vector   39  Occ=0.000000D+00  E= 3.689932D+00
+              MO Center=  6.2D-02, -6.7D-01,  4.1D-09, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      4.914183  3 O  s                 27     -1.784671  3 O  dxx        
-    32     -1.724287  3 O  dzz               30     -1.581623  3 O  dyy        
-     8     -0.888394  2 C  s                  4      0.688237  2 C  s          
-    18     -0.511770  3 O  s                 38     -0.498156  6 H  s          
-    40     -0.498156  7 H  s                 10      0.476566  2 C  py         
+    23      4.916708  3 O  s                 27     -1.785098  3 O  dxx        
+    32     -1.724166  3 O  dzz               30     -1.582400  3 O  dyy        
+     8     -0.890611  2 C  s                  4      0.687046  2 C  s          
+    18     -0.511883  3 O  s                 38     -0.498360  6 H  s          
+    40     -0.498360  7 H  s                 10      0.476866  2 C  py         
 
- Vector   40  Occ=0.000000D+00  E= 4.227171D+00
-              MO Center=  4.6D-02,  7.2D-01,  8.0D-09, r^2= 9.5D-01
+ Vector   40  Occ=0.000000D+00  E= 4.226831D+00
+              MO Center=  4.6D-02,  7.2D-01,  3.0D-09, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      2.864854  2 C  s                  8      2.417578  2 C  s          
-    15     -1.999774  2 C  dyy               12     -1.826105  2 C  dxx        
-    17     -1.818856  2 C  dzz               23     -1.234460  3 O  s          
-    30      0.670711  3 O  dyy               34     -0.540238  4 H  s          
-    36     -0.540238  5 H  s                  2     -0.526847  1 H  s          
+     4      2.865059  2 C  s                  8      2.417789  2 C  s          
+    15     -1.999976  2 C  dyy               12     -1.826338  2 C  dxx        
+    17     -1.818961  2 C  dzz               23     -1.232387  3 O  s          
+    30      0.670171  3 O  dyy               34     -0.540353  4 H  s          
+    36     -0.540353  5 H  s                  2     -0.526485  1 H  s          
 
 
  center of mass
  --------------
- x =   0.06169222 y =  -0.06548087 z =   0.00000001
+ x =   0.06157935 y =  -0.06583568 z =   0.00000001
 
  moments of inertia (a.u.)
  ------------------
-          85.287045469210          -2.095820098790          -0.000000411670
-          -2.095820098790          17.427619372451           0.000000219829
-          -0.000000411670           0.000000219829          82.145770362075
+          85.205778305081          -2.071907359105          -0.000000423001
+          -2.071907359105          17.448269687256           0.000000498671
+          -0.000000423001           0.000000498671          82.052259811439
 
      Multipole analysis of the density
      ---------------------------------
@@ -9202,23 +9292,26 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0      1.000000     -9.000000     -9.000000     19.000000
 
-     1   1 0 0     -0.739455     -0.610090     -0.610090      0.480724
-     1   0 1 0     -0.761466     -0.318530     -0.318530     -0.124405
-     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     1   1 0 0     -0.737926     -0.608493     -0.608493      0.479060
+     1   0 1 0     -0.759267     -0.314766     -0.314766     -0.129735
+     1   0 0 1      0.000000     -0.000000     -0.000000      0.000000
 
-     2   2 0 0     -8.411242     -7.721215     -7.721215      7.031188
-     2   1 1 0      1.843270     -0.405791     -0.405791      2.654851
+     2   2 0 0     -8.408904     -7.722000     -7.722000      7.035096
+     2   1 1 0      1.837854     -0.400049     -0.400049      2.637953
      2   1 0 1      0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0     -4.657998    -26.324305    -26.324305     47.990612
+     2   0 2 0     -4.677650    -26.295753    -26.295753     47.913856
      2   0 1 1     -0.000000      0.000000      0.000000     -0.000000
-     2   0 0 2     -6.197654     -8.201125     -8.201125     10.204596
+     2   0 0 2     -6.186402     -8.203659     -8.203659     10.220915
 
 
  Parallel integral file used       9 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-1.2D-07 hess=-3.9D-08 energy=   -116.081192 mode=accept  
- new step= 1.00                   predicted energy=   -116.081192
+     step= 1.00 grad=-5.9D-08 hess= 1.6D-07 energy=   -116.081010 mode=accept  
+ new step= 1.00                   predicted energy=   -116.081010
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   6
@@ -9232,13 +9325,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 H                    1.0000    -0.98911123     1.10258756    -0.00000004
-    2 C                    6.0000     0.04374360     0.76587825     0.00000001
-    3 O                    8.0000     0.07080490    -0.71071680     0.00000001
-    4 H                    1.0000     0.57694441     1.05999722     0.89872103
-    5 H                    1.0000     0.57694448     1.05999717    -0.89872100
-    6 H                    1.0000    -0.36964515    -1.09897466    -0.78809247
-    7 H                    1.0000    -0.36964500    -1.09897474     0.78809247
+    1 H                    1.0000    -0.98977647     1.10133861    -0.00000005
+    2 C                    6.0000     0.04343784     0.76530673     0.00000000
+    3 O                    8.0000     0.07089750    -0.71071147     0.00000001
+    4 H                    1.0000     0.57707175     1.05890283     0.89874751
+    5 H                    1.0000     0.57707181     1.05890281    -0.89874748
+    6 H                    1.0000    -0.36933329    -1.09697272    -0.78951064
+    7 H                    1.0000    -0.36933314    -1.09697280     0.78951065
 
       Atomic Mass 
       ----------- 
@@ -9248,13 +9341,13 @@ File balance: exchanges=     0  moved=     0  time=   0.0
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      46.2743275012
+ Effective nuclear repulsion energy (a.u.)      46.2835927054
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.4807241316    -0.1244050760     0.0000001471
+     0.4790600640    -0.1297346025     0.0000000806
 
 
                                  NWChem DFT Module
@@ -9289,33 +9382,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.200
-    2  6.000  1.850
-    3  8.000  1.520
-    4  1.000  1.200
-    5  1.000  1.200
-    6  1.000  1.200
-    7  1.000  1.200
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -1.86914921    2.08358836   -0.00000008     1.200
-     2    0.08266341    1.44730003    0.00000001     1.850
-     3    0.13380186   -1.34306000    0.00000001     1.520
-     4    1.09026685    2.00310430    1.69833648     1.200
-     5    1.09026698    2.00310421   -1.69833643     1.200
-     6   -0.69852805   -2.07676098   -1.48927882     1.200
-     7   -0.69852777   -2.07676113    1.48927882     1.200
+     1   -1.87040631    2.08122819   -0.00000009     1.200
+     2    0.08208562    1.44622002    0.00000000     1.850
+     3    0.13397684   -1.34304993    0.00000001     1.520
+     4    1.09050748    2.00103619    1.69838652     1.200
+     5    1.09050760    2.00103616   -1.69838647     1.200
+     6   -0.69793871   -2.07297785   -1.49195877     1.200
+     7   -0.69793844   -2.07297800    1.49195880     1.200
  number of segments per atom =        128
  number of   points per atom =        128
  atom (   nspa,  nppa )
@@ -9328,18 +9406,33 @@ File balance: exchanges=     0  moved=     0  time=   0.0
     6 (     72,     0 )       0
     7 (     72,     0 )       0
  number of -cosmo- surface points =      416
- molecular surface =     65.151 angstrom**2
- molecular volume  =     31.300 angstrom**3
+ molecular surface =     65.112 angstrom**2
+ molecular volume  =     31.277 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.200
+    2  6.000  1.850
+    3  8.000  1.520
+    4  1.000  1.200
+    5  1.000  1.200
+    6  1.000  1.200
+    7  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
- G(SMD-CDS) energy (kcal/mol)  =     3.230
- SMD-CDS SASA (angstrom**2)    =    89.781
+ G(SMD-CDS) energy (kcal/mol)  =     3.229
+ SMD-CDS SASA (angstrom**2)    =    89.771
 
 
   The DFT is already converged 
 
-         Total DFT energy =   -116.081192353554
+         Total DFT energy =   -116.081010189155
 
 
             General Information
@@ -9353,7 +9446,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
           Charge           :     1
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    40
                      number of shells:    22
           Convergence on energy requested:  1.00D-06
@@ -9393,7 +9486,7 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -9415,94 +9508,94 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   wavefunction    = closed shell
 
 nuclear repulsion gradient  
-     1.783209    -0.970828     0.000000
-     0.002377    -5.658238    -0.000000
-    -2.184723     5.689378     0.000000
-    -0.937486    -0.916025    -1.565371
-    -0.937486    -0.916025     1.565371
-     1.137055     1.385869     2.155453
-     1.137054     1.385869    -2.155453
+     1.783637    -0.970010     0.000000
+     0.004771    -5.666565    -0.000000
+    -2.183940     5.705752     0.000000
+    -0.938102    -0.915702    -1.565401
+    -0.938102    -0.915702     1.565401
+     1.135868     1.381113     2.157782
+     1.135868     1.381113    -2.157782
 
 weighted density gradient  
-     0.172259    -0.060011    -0.000000
-     0.018977    -0.019010    -0.000000
-    -0.261655    -0.030825     0.000000
-    -0.091746    -0.054091    -0.154265
-    -0.091746    -0.054091     0.154265
-     0.126955     0.109013     0.224351
-     0.126955     0.109013    -0.224351
+     0.172324    -0.059866    -0.000000
+     0.019401    -0.019460    -0.000000
+    -0.261415    -0.029246     0.000000
+    -0.091919    -0.053899    -0.154348
+    -0.091919    -0.053899     0.154349
+     0.126764     0.108186     0.224886
+     0.126764     0.108186    -0.224886
 
 kinetic energy gradient  
-    -4.574599     2.220129     0.000000
-    -0.141565    10.065095     0.000000
-     5.216156   -10.631730    -0.000001
-     2.411507     2.096022     4.049199
-     2.411507     2.096022    -4.049199
-    -2.661503    -2.922768    -5.004819
-    -2.661502    -2.922769     5.004819
+    -4.576629     2.216757     0.000000
+    -0.151655    10.080773     0.000001
+     5.213174   -10.669640    -0.000002
+     2.414744     2.092496     4.050200
+     2.414744     2.092497    -4.050200
+    -2.657190    -2.906441    -5.014535
+    -2.657189    -2.906442     5.014535
 
 2-electron gradient  
-     2.666929    -1.209212    -0.000000
-     0.125975    -4.420391    -0.000000
-    -2.793694     5.028226     0.000001
-    -1.410100    -1.143809    -2.374023
-    -1.410100    -1.143809     2.374023
-     1.410496     1.444497     2.663333
-     1.410496     1.444498    -2.663333
+     2.668363    -1.206841    -0.000000
+     0.133079    -4.427827    -0.000001
+    -2.791824     5.048452     0.000001
+    -1.412476    -1.140907    -2.374846
+    -1.412476    -1.140908     2.374846
+     1.407668     1.434015     2.669820
+     1.407667     1.434016    -2.669820
 
 DFT CD+XC gradient
-    -0.101109     0.035822     0.000000
-    -0.004437    -0.016088     0.000000
-     0.102982     0.011515    -0.000000
-     0.052973     0.032362     0.089243
-     0.052973     0.032362    -0.089243
-    -0.051691    -0.047986    -0.097548
-    -0.051691    -0.047986     0.097548
+    -0.101140     0.035727     0.000000
+    -0.004639    -0.015844     0.000000
+     0.102833     0.010821    -0.000000
+     0.053051     0.032248     0.089252
+     0.053051     0.032248    -0.089252
+    -0.051578    -0.047600    -0.097745
+    -0.051578    -0.047600     0.097745
 
 nuclear-cosmo charge gradient  
-    -0.051797     0.045180    -0.000000
-     0.029634     0.135105     0.000000
-     0.129700     0.021086    -0.000000
-     0.038055     0.039476     0.049052
-     0.038055     0.039476    -0.049052
-    -0.091824    -0.140162    -0.187011
-    -0.091824    -0.140162     0.187011
+    -0.052250     0.044910    -0.000000
+     0.031529     0.136173     0.000000
+     0.129155     0.022848    -0.000000
+     0.038729     0.039352     0.050186
+     0.038729     0.039352    -0.050186
+    -0.092946    -0.141317    -0.188419
+    -0.092946    -0.141317     0.188419
 
 electron-cosmo charge gradient  
-     0.104153    -0.059405    -0.000000
-    -0.030481    -0.085015    -0.000000
-    -0.208118    -0.088046     0.000000
-    -0.062057    -0.052819    -0.092964
-    -0.062057    -0.052819     0.092964
-     0.129279     0.169052     0.240977
-     0.129279     0.169052    -0.240977
+     0.104607    -0.058951    -0.000000
+    -0.032046    -0.085126    -0.000000
+    -0.207080    -0.089398     0.000000
+    -0.062796    -0.052454    -0.094081
+    -0.062796    -0.052454     0.094081
+     0.130056     0.169192     0.242272
+     0.130056     0.169192    -0.242272
 
 cosmo charge-cosmo charge gradient  
-     0.001154    -0.001299    -0.000000
-    -0.000436    -0.002945     0.000000
-    -0.000601     0.000106     0.000000
-    -0.000961    -0.000952    -0.000916
-    -0.000961    -0.000952     0.000916
-     0.000902     0.003021     0.005465
-     0.000902     0.003021    -0.005465
+     0.001293    -0.001332    -0.000000
+    -0.000392    -0.003624     0.000000
+    -0.000859     0.000119     0.000000
+    -0.001033    -0.000970    -0.001006
+    -0.001033    -0.000970     0.001006
+     0.001012     0.003389     0.006145
+     0.001012     0.003389    -0.006145
 
 cosmo SMD gradient  
-     0.000014    -0.000166     0.000000
-     0.000125     0.001461     0.000000
-    -0.000245     0.000286    -0.000000
-     0.000015    -0.000316     0.000053
-     0.000015    -0.000316    -0.000053
-     0.000038    -0.000474    -0.000225
-     0.000038    -0.000474     0.000225
+     0.000013    -0.000167     0.000000
+     0.000127     0.001464     0.000000
+    -0.000244     0.000289    -0.000000
+     0.000015    -0.000318     0.000054
+     0.000015    -0.000318    -0.000054
+     0.000037    -0.000476    -0.000225
+     0.000037    -0.000476     0.000225
 
 total DFT gradient
-     0.000213     0.000210     0.000000
-     0.000171    -0.000026    -0.000000
-    -0.000198    -0.000004     0.000000
-     0.000200    -0.000152     0.000009
-     0.000200    -0.000152    -0.000009
-    -0.000292     0.000062    -0.000025
-    -0.000292     0.000062     0.000025
+     0.000218     0.000226     0.000000
+     0.000176    -0.000036    -0.000000
+    -0.000200    -0.000004     0.000000
+     0.000212    -0.000155     0.000011
+     0.000212    -0.000155    -0.000011
+    -0.000309     0.000062    -0.000018
+    -0.000309     0.000062     0.000018
 
 
 
@@ -9510,25 +9603,26 @@ total DFT gradient
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 H      -1.869149   2.083588  -0.000000    0.000213   0.000210   0.000000
-   2 C       0.082663   1.447300   0.000000    0.000171  -0.000026  -0.000000
-   3 O       0.133802  -1.343060   0.000000   -0.000198  -0.000004   0.000000
-   4 H       1.090267   2.003104   1.698336    0.000200  -0.000152   0.000009
-   5 H       1.090267   2.003104  -1.698336    0.000200  -0.000152  -0.000009
-   6 H      -0.698528  -2.076761  -1.489279   -0.000292   0.000062  -0.000025
-   7 H      -0.698528  -2.076761   1.489279   -0.000292   0.000062   0.000025
+   1 H      -1.870406   2.081228  -0.000000    0.000218   0.000226   0.000000
+   2 C       0.082086   1.446220   0.000000    0.000176  -0.000036  -0.000000
+   3 O       0.133977  -1.343050   0.000000   -0.000200  -0.000004   0.000000
+   4 H       1.090507   2.001036   1.698387    0.000212  -0.000155   0.000011
+   5 H       1.090508   2.001036  -1.698386    0.000212  -0.000155  -0.000011
+   6 H      -0.697939  -2.072978  -1.491959   -0.000309   0.000062  -0.000018
+   7 H      -0.697938  -2.072978   1.491959   -0.000309   0.000062   0.000018
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.18   |       0.30   |
+                 |  CPU   |       0.02   |       0.24   |
                  ----------------------------------------
-                 |  WALL  |       0.18   |       0.30   |
+                 |  WALL  |       0.02   |       0.24   |
                  ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    6    -116.08119235 -1.6D-07  0.00003  0.00001  0.00017  0.00049     52.0
+@    6    -116.08101019  1.0D-07  0.00002  0.00001  0.00010  0.00024     45.8
                                      ok       ok       ok       ok  
 
 
@@ -9540,27 +9634,27 @@ total DFT gradient
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.08635    0.00000
-    2 Stretch                  2     3                       1.47684   -0.00001
-    3 Stretch                  2     4                       1.08559    0.00000
-    4 Stretch                  2     5                       1.08559    0.00000
-    5 Stretch                  3     6                       0.98277    0.00003
-    6 Stretch                  3     7                       0.98277    0.00003
-    7 Bend                     1     2     3               109.10583   -0.00000
-    8 Bend                     1     2     4               112.51969   -0.00000
-    9 Bend                     1     2     5               112.51969   -0.00000
-   10 Bend                     2     3     6               112.75476   -0.00000
-   11 Bend                     2     3     7               112.75477   -0.00000
-   12 Bend                     3     2     4               105.18190   -0.00000
-   13 Bend                     3     2     5               105.18190   -0.00000
-   14 Bend                     4     2     5               111.75970    0.00001
-   15 Bend                     6     3     7               106.62618    0.00000
-   16 Torsion                  1     2     3     6          60.41145    0.00000
-   17 Torsion                  1     2     3     7         -60.41147   -0.00000
-   18 Torsion                  4     2     3     6        -178.65911   -0.00000
-   19 Torsion                  4     2     3     7          60.51797   -0.00001
-   20 Torsion                  5     2     3     6         -60.51798    0.00001
-   21 Torsion                  5     2     3     7         178.65910    0.00000
+    1 Stretch                  1     2                       1.08648    0.00001
+    2 Stretch                  2     3                       1.47627   -0.00001
+    3 Stretch                  2     4                       1.08568    0.00001
+    4 Stretch                  2     5                       1.08568    0.00001
+    5 Stretch                  3     6                       0.98302    0.00002
+    6 Stretch                  3     7                       0.98302    0.00002
+    7 Bend                     1     2     3               109.08186   -0.00000
+    8 Bend                     1     2     4               112.56810   -0.00000
+    9 Bend                     1     2     5               112.56810   -0.00000
+   10 Bend                     2     3     6               112.61490    0.00000
+   11 Bend                     2     3     7               112.61490    0.00000
+   12 Bend                     3     2     4               105.14339   -0.00000
+   13 Bend                     3     2     5               105.14339   -0.00000
+   14 Bend                     4     2     5               111.75016    0.00000
+   15 Bend                     6     3     7               106.86360   -0.00000
+   16 Torsion                  1     2     3     6          60.46396    0.00000
+   17 Torsion                  1     2     3     7         -60.46398   -0.00000
+   18 Torsion                  4     2     3     6        -178.58380   -0.00000
+   19 Torsion                  4     2     3     7          60.48826   -0.00000
+   20 Torsion                  5     2     3     6         -60.48827    0.00000
+   21 Torsion                  5     2     3     7         178.58379    0.00000
 
 
       ----------------------
@@ -9570,7 +9664,7 @@ total DFT gradient
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    6    -116.08119235 -1.6D-07  0.00003  0.00001  0.00017  0.00049     52.0
+@    6    -116.08101019  1.0D-07  0.00002  0.00001  0.00010  0.00024     45.8
                                      ok       ok       ok       ok  
 
 
@@ -9582,27 +9676,27 @@ total DFT gradient
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.08635    0.00000
-    2 Stretch                  2     3                       1.47684   -0.00001
-    3 Stretch                  2     4                       1.08559    0.00000
-    4 Stretch                  2     5                       1.08559    0.00000
-    5 Stretch                  3     6                       0.98277    0.00003
-    6 Stretch                  3     7                       0.98277    0.00003
-    7 Bend                     1     2     3               109.10583   -0.00000
-    8 Bend                     1     2     4               112.51969   -0.00000
-    9 Bend                     1     2     5               112.51969   -0.00000
-   10 Bend                     2     3     6               112.75476   -0.00000
-   11 Bend                     2     3     7               112.75477   -0.00000
-   12 Bend                     3     2     4               105.18190   -0.00000
-   13 Bend                     3     2     5               105.18190   -0.00000
-   14 Bend                     4     2     5               111.75970    0.00001
-   15 Bend                     6     3     7               106.62618    0.00000
-   16 Torsion                  1     2     3     6          60.41145    0.00000
-   17 Torsion                  1     2     3     7         -60.41147   -0.00000
-   18 Torsion                  4     2     3     6        -178.65911   -0.00000
-   19 Torsion                  4     2     3     7          60.51797   -0.00001
-   20 Torsion                  5     2     3     6         -60.51798    0.00001
-   21 Torsion                  5     2     3     7         178.65910    0.00000
+    1 Stretch                  1     2                       1.08648    0.00001
+    2 Stretch                  2     3                       1.47627   -0.00001
+    3 Stretch                  2     4                       1.08568    0.00001
+    4 Stretch                  2     5                       1.08568    0.00001
+    5 Stretch                  3     6                       0.98302    0.00002
+    6 Stretch                  3     7                       0.98302    0.00002
+    7 Bend                     1     2     3               109.08186   -0.00000
+    8 Bend                     1     2     4               112.56810   -0.00000
+    9 Bend                     1     2     5               112.56810   -0.00000
+   10 Bend                     2     3     6               112.61490    0.00000
+   11 Bend                     2     3     7               112.61490    0.00000
+   12 Bend                     3     2     4               105.14339   -0.00000
+   13 Bend                     3     2     5               105.14339   -0.00000
+   14 Bend                     4     2     5               111.75016    0.00000
+   15 Bend                     6     3     7               106.86360   -0.00000
+   16 Torsion                  1     2     3     6          60.46396    0.00000
+   17 Torsion                  1     2     3     7         -60.46398   -0.00000
+   18 Torsion                  4     2     3     6        -178.58380   -0.00000
+   19 Torsion                  4     2     3     7          60.48826   -0.00000
+   20 Torsion                  5     2     3     6         -60.48827    0.00000
+   21 Torsion                  5     2     3     7         178.58379    0.00000
 
 
 
@@ -9613,13 +9707,13 @@ total DFT gradient
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 H                    1.0000    -0.98911123     1.10258756    -0.00000004
-    2 C                    6.0000     0.04374360     0.76587825     0.00000001
-    3 O                    8.0000     0.07080490    -0.71071680     0.00000001
-    4 H                    1.0000     0.57694441     1.05999722     0.89872103
-    5 H                    1.0000     0.57694448     1.05999717    -0.89872100
-    6 H                    1.0000    -0.36964515    -1.09897466    -0.78809247
-    7 H                    1.0000    -0.36964500    -1.09897474     0.78809247
+    1 H                    1.0000    -0.98977647     1.10133861    -0.00000005
+    2 C                    6.0000     0.04343784     0.76530673     0.00000000
+    3 O                    8.0000     0.07089750    -0.71071147     0.00000001
+    4 H                    1.0000     0.57707175     1.05890283     0.89874751
+    5 H                    1.0000     0.57707181     1.05890281    -0.89874748
+    6 H                    1.0000    -0.36933329    -1.09697272    -0.78951064
+    7 H                    1.0000    -0.36933314    -1.09697280     0.78951065
 
       Atomic Mass 
       ----------- 
@@ -9629,13 +9723,13 @@ total DFT gradient
       O                 15.994910
 
 
- Effective nuclear repulsion energy (a.u.)      46.2743275012
+ Effective nuclear repulsion energy (a.u.)      46.2835927054
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.4807241316    -0.1244050760     0.0000001471
+     0.4790600640    -0.1297346025     0.0000000806
 
 
                 Final and change from initial internal coordinates
@@ -9650,39 +9744,39 @@ total DFT gradient
 
       Type          Name      I     J     K     L     M      Value       Change
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.08635   -0.00273
-    2 Stretch                  2     3                       1.47684   -0.04916
-    3 Stretch                  2     4                       1.08559   -0.00241
-    4 Stretch                  2     5                       1.08559   -0.00241
-    5 Stretch                  3     6                       0.98277   -0.00015
-    6 Stretch                  3     7                       0.98277   -0.00015
-    7 Bend                     1     2     3               109.10583    0.99307
-    8 Bend                     1     2     4               112.51969   -1.17423
-    9 Bend                     1     2     5               112.51969   -1.17423
-   10 Bend                     2     3     6               112.75476   -1.74032
-   11 Bend                     2     3     7               112.75477   -1.74031
-   12 Bend                     3     2     4               105.18190    1.00359
-   13 Bend                     3     2     5               105.18190    1.00358
-   14 Bend                     4     2     5               111.75970   -0.21201
-   15 Bend                     6     3     7               106.62618   -2.95985
-   16 Torsion                  1     2     3     6          60.41145   -3.47028
-   17 Torsion                  1     2     3     7         -60.41147    3.47027
-   18 Torsion                  4     2     3     6        -178.65911   -3.78745
-   19 Torsion                  4     2     3     7          60.51797    3.15310
-   20 Torsion                  5     2     3     6         -60.51798   -3.15311
-   21 Torsion                  5     2     3     7         178.65910    3.78744
+    1 Stretch                  1     2                       1.08648   -0.00259
+    2 Stretch                  2     3                       1.47627   -0.04973
+    3 Stretch                  2     4                       1.08568   -0.00231
+    4 Stretch                  2     5                       1.08568   -0.00231
+    5 Stretch                  3     6                       0.98302    0.00011
+    6 Stretch                  3     7                       0.98302    0.00011
+    7 Bend                     1     2     3               109.08186    0.96910
+    8 Bend                     1     2     4               112.56810   -1.12583
+    9 Bend                     1     2     5               112.56810   -1.12583
+   10 Bend                     2     3     6               112.61490   -1.88019
+   11 Bend                     2     3     7               112.61490   -1.88018
+   12 Bend                     3     2     4               105.14339    0.96507
+   13 Bend                     3     2     5               105.14339    0.96507
+   14 Bend                     4     2     5               111.75016   -0.22154
+   15 Bend                     6     3     7               106.86360   -2.72243
+   16 Torsion                  1     2     3     6          60.46396   -3.41777
+   17 Torsion                  1     2     3     7         -60.46398    3.41776
+   18 Torsion                  4     2     3     6        -178.58380   -3.71214
+   19 Torsion                  4     2     3     7          60.48826    3.12339
+   20 Torsion                  5     2     3     6         -60.48827   -3.12340
+   21 Torsion                  5     2     3     7         178.58379    3.71213
 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
        center one      |      center two      | atomic units |  angstroms
  ------------------------------------------------------------------------------
-    2 C                |   1 H                |     2.05291  |     1.08635
-    3 O                |   2 C                |     2.79083  |     1.47684
-    4 H                |   2 C                |     2.05147  |     1.08559
-    5 H                |   2 C                |     2.05147  |     1.08559
-    6 H                |   3 O                |     1.85716  |     0.98277
-    7 H                |   3 O                |     1.85716  |     0.98277
+    2 C                |   1 H                |     2.05316  |     1.08648
+    3 O                |   2 C                |     2.78975  |     1.47627
+    4 H                |   2 C                |     2.05165  |     1.08568
+    5 H                |   2 C                |     2.05165  |     1.08568
+    6 H                |   3 O                |     1.85764  |     0.98302
+    7 H                |   3 O                |     1.85764  |     0.98302
  ------------------------------------------------------------------------------
                          number of included internuclear distances:          6
  ==============================================================================
@@ -9694,15 +9788,15 @@ total DFT gradient
  ------------------------------------------------------------------------------
         center 1       |       center 2       |       center 3       |  degrees
  ------------------------------------------------------------------------------
-    1 H                |   2 C                |   3 O                |   109.11
-    1 H                |   2 C                |   4 H                |   112.52
-    1 H                |   2 C                |   5 H                |   112.52
-    3 O                |   2 C                |   4 H                |   105.18
-    3 O                |   2 C                |   5 H                |   105.18
-    4 H                |   2 C                |   5 H                |   111.76
-    2 C                |   3 O                |   6 H                |   112.75
-    2 C                |   3 O                |   7 H                |   112.75
-    6 H                |   3 O                |   7 H                |   106.63
+    1 H                |   2 C                |   3 O                |   109.08
+    1 H                |   2 C                |   4 H                |   112.57
+    1 H                |   2 C                |   5 H                |   112.57
+    3 O                |   2 C                |   4 H                |   105.14
+    3 O                |   2 C                |   5 H                |   105.14
+    4 H                |   2 C                |   5 H                |   111.75
+    2 C                |   3 O                |   6 H                |   112.61
+    2 C                |   3 O                |   7 H                |   112.61
+    6 H                |   3 O                |   7 H                |   106.86
  ------------------------------------------------------------------------------
                             number of included internuclear angles:          9
  ==============================================================================
@@ -9710,7 +9804,7 @@ total DFT gradient
 
 
 
- Task  times  cpu:       51.0s     wall:       52.0s
+ Task  times  cpu:       45.8s     wall:       45.8s
 
 
                                 NWChem Input Module
@@ -9727,10 +9821,10 @@ total DFT gradient
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 2663     2663     2.20e+05 6057     8.67e+04    0        0     1.14e+04 
-number of processes/call 1.08e+00 1.65e+00 1.05e+00 0.00e+00 0.00e+00
-bytes total:             1.08e+08 1.95e+07 4.34e+07 0.00e+00 0.00e+00 9.16e+04
-bytes remote:            1.87e+07 3.13e+06 7.67e+06 0.00e+00 0.00e+00 0.00e+00
+calls: 2323     2323     1.54e+05 7363     6.94e+04    0        0     5684     
+number of processes/call -2.79e+13 1.80e+14 5.08e+04 0.00e+00 0.00e+00
+bytes total:             8.64e+07 1.80e+07 3.80e+07 0.00e+00 0.00e+00 4.55e+04
+bytes remote:            2.54e+07 3.18e+06 1.35e+07 0.00e+00 0.00e+00 0.00e+00
 Max memory consumed for GA by this process: 303104 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
@@ -9741,11 +9835,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        25	        51
+	maximum number of blocks	        25	        53
 	current total bytes		         0	         0
-	maximum total bytes		   3519432	  32875816
-	maximum total K-bytes		      3520	     32876
-	maximum total M-bytes		         4	        33
+	maximum total bytes		   4043720	  32875816
+	maximum total K-bytes		      4044	     32876
+	maximum total M-bytes		         5	        33
 
 
                                      CITATION
@@ -9753,33 +9847,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
-       M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
-      R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
-      R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
-            J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:       51.0s     wall:       52.0s
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       45.8s     wall:       45.8s
diff --git a/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP/H2COMetnl_VEMExcSSP_TDB3LYP.out b/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP/H2COMetnl_VEMExcSSP_TDB3LYP.out
index a47caad9e5b..72b61084c74 100644
--- a/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP/H2COMetnl_VEMExcSSP_TDB3LYP.out
+++ b/QA/tests/H2COMetnl_VEMExcSSP_TDB3LYP/H2COMetnl_VEMExcSSP_TDB3LYP.out
@@ -1,4 +1,4 @@
- argument  1 = H2COMetnl_VEMExcSSP_TDB3LYP.nw
+ argument  1 = ./H2COMetnl_VEMExcSSP_TDB3LYP.nw
 
 
 
@@ -63,15 +63,15 @@ task tddft gradient
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.5
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2014
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -96,16 +96,17 @@ task tddft gradient
            Job information
            ---------------
 
-    hostname        = orion
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Sep  3 12:19:36 2014
-
-    compiled        = Sat_Aug_30_06:49:11_2014
-    source          = /home/niri/nwchem/nwchem-6.5
-    nwchem branch   = 6.5
-    nwchem revision = 26025
-    ga revision     = 10501
-    input           = H2COMetnl_VEMExcSSP_TDB3LYP.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:06:20 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./H2COMetnl_VEMExcSSP_TDB3LYP.nw
     prefix          = H2COMetnl_VEMExcSSP_TDB3LYP.
     data base       = ./H2COMetnl_VEMExcSSP_TDB3LYP.db
     status          = startup
@@ -117,10 +118,10 @@ task tddft gradient
            Memory information
            ------------------
 
-    heap     =   13107194 doubles =    100.0 Mbytes
-    stack    =   13107199 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428793 doubles =    400.0 Mbytes
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -150,6 +151,8 @@ task tddft gradient
           auto-z
           ------
   Looking for out-of-plane bends
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
 
                              Geometry "geometry" -> ""
@@ -240,9 +243,6 @@ task tddft gradient
 
 
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-6.5/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -378,23 +378,10 @@ task tddft gradient
           ---------------
           -cosmo- solvent
           ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  32.61
- charge screening approach     =   2
  screen = (eps-1)/(eps    )    =   0.96934
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.000
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.520
-    2  6.000  1.850
-    3  1.000  1.200
-    4  1.000  1.200
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -415,6 +402,18 @@ task tddft gradient
  number of -cosmo- surface points =      276
  molecular surface =     53.589 angstrom**2
  molecular volume  =     28.564 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.520
+    2  6.000  1.850
+    3  1.000  1.200
+    4  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -434,12 +433,12 @@ task tddft gradient
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    52
                      number of shells:    26
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -469,23 +468,23 @@ task tddft gradient
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
 
       Superposition of Atomic Density Guess
@@ -507,7 +506,7 @@ task tddft gradient
 
  Integral file          = ./H2COMetnl_VEMExcSSP_TDB3LYP.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   =  16985
+ Max. records in memory =     10        Max. records in file   = 120081
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -519,49 +518,51 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./H2COMetnl_VEMExcSSP_TDB3LYP.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      9        Max. recs in file   =     90585
+ Max. records in memory =      9        Max. recs in file   =    640385
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.40            12403234
+           Heap Space remaining (MW):       12.34            12337716
           Stack Space remaining (MW):       13.11            13106780
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -114.4464698159 -1.46D+02  2.73D-02  9.28D-01     0.6
- d= 0,ls=0.0,diis     2   -114.1351683004  3.11D-01  1.96D-02  4.16D+00     0.8
- d= 0,ls=0.0,diis     3   -114.5382632561 -4.03D-01  1.78D-03  2.74D-02     1.0
- d= 0,ls=0.0,diis     4   -114.5397923187 -1.53D-03  8.36D-04  5.94D-03     1.2
- d= 0,ls=0.0,diis     5   -114.5404138122 -6.21D-04  1.51D-04  1.09D-04     1.4
+ d= 0,ls=0.0,diis     1   -114.4464698153 -1.46D+02  2.73D-02  9.28D-01     0.5
+ d= 0,ls=0.0,diis     2   -114.1351683921  3.11D-01  1.96D-02  4.16D+00     0.6
+ d= 0,ls=0.0,diis     3   -114.5382632554 -4.03D-01  1.78D-03  2.74D-02     0.7
+ d= 0,ls=0.0,diis     4   -114.5397923185 -1.53D-03  8.36D-04  5.94D-03     0.8
+ d= 0,ls=0.0,diis     5   -114.5404138121 -6.21D-04  1.51D-04  1.09D-04     0.9
   Resetting Diis
- d= 0,ls=0.0,diis     6   -114.5404272875 -1.35D-05  2.15D-05  2.54D-06     1.6
- d= 0,ls=0.0,diis     7   -114.5404275356 -2.48D-07  7.79D-06  7.49D-08     1.8
+ d= 0,ls=0.0,diis     6   -114.5404272875 -1.35D-05  2.15D-05  2.54D-06     1.0
+ d= 0,ls=0.0,diis     7   -114.5404275356 -2.48D-07  7.79D-06  7.49D-08     1.1
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.40            12402106
+           Heap Space remaining (MW):       12.34            12336588
           Stack Space remaining (MW):       13.11            13106780
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -114.5420117059 -1.58D-03  4.53D-03  6.82D-03     2.3
- d= 0,ls=0.0,diis     2   -114.5429689556 -9.57D-04  8.80D-04  1.65D-02     2.8
- d= 0,ls=0.0,diis     3   -114.5444385520 -1.47D-03  3.22D-04  1.94D-04     3.2
- d= 0,ls=0.0,diis     4   -114.5444657968 -2.72D-05  7.27D-05  6.37D-06     3.7
- d= 0,ls=0.0,diis     5   -114.5444671558 -1.36D-06  5.38D-06  7.68D-08     4.2
- d= 0,ls=0.0,diis     6   -114.5444671649 -9.12D-09  1.70D-06  2.83D-08     4.7
-
-
-         Total DFT energy =     -114.544467164949
-      One electron energy =     -217.885295922060
-           Coulomb energy =       86.523598307387
-    Exchange-Corr. energy =      -14.715740873420
+ d= 0,ls=0.0,diis     1   -114.5419437162 -1.52D-03  4.49D-03  6.70D-03     1.3
+ d= 0,ls=0.0,diis     2   -114.5428727130 -9.29D-04  8.77D-04  1.62D-02     1.4
+ d= 0,ls=0.0,diis     3   -114.5443216462 -1.45D-03  3.16D-04  1.91D-04     1.6
+ d= 0,ls=0.0,diis     4   -114.5443480007 -2.64D-05  7.14D-05  6.16D-06     1.7
+ d= 0,ls=0.0,diis     5   -114.5443493148 -1.31D-06  5.41D-06  7.85D-08     1.9
+ d= 0,ls=0.0,diis     6   -114.5443493238 -9.02D-09  1.74D-06  3.00D-08     2.0
+
+
+         Total DFT energy =     -114.544349323785
+      One electron energy =     -217.881270887118
+           Coulomb energy =       86.521843965008
+    Exchange-Corr. energy =      -14.715629895157
  Nuclear repulsion energy =       31.351889783871
 
- Numeric. integr. density =       16.000000799074
+             COSMO energy =        0.178817709610
+
+ Numeric. integr. density =       16.000000799340
 
-     Total iterative time =      4.5s
+     Total iterative time =      1.9s
 
 
                                 COSMO-SMD solvation results
@@ -569,209 +570,516 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -114.5404275356
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -114.5371397444
-                               delta internal energy  =         0.0032877912 (    2.06 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -114.5504171786
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.0132774342 (   -8.33 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -114.5444671649
-                       G(SMD-CDS) energy contribution =         0.0059500136 (    3.73 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.0040396293 (   -2.53 kcal/mol)
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -114.540427535599
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -114.537215899348
+                               delta internal energy  =         0.003211636251 (    2.02 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -114.550299337430
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.013083438082 (   -8.21 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -114.544349323785
+                       G(SMD-CDS) energy contribution =         0.005950013645 (    3.73 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.003921788186 (   -2.46 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.915874D+01
-              MO Center=  4.7D-18,  2.2D-15,  6.7D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.915866D+01
+              MO Center=  1.6D-19,  1.9D-15,  6.7D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.551756  1 O  s                  2      0.466321  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.028160D+01
-              MO Center= -6.6D-18, -1.6D-13, -5.3D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.028163D+01
+              MO Center= -5.9D-17, -1.5D-13, -5.3D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.563594  2 C  s                 25      0.459643  2 C  s          
+    24      0.563595  2 C  s                 25      0.459642  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.084012D+00
-              MO Center=  1.1D-16,  9.5D-12,  3.3D-01, r^2= 4.8D-01
+ Vector    3  Occ=2.000000D+00  E=-1.083891D+00
+              MO Center=  1.5D-16,  9.6D-12,  3.3D-01, r^2= 4.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.502229  1 O  s                 10      0.337695  1 O  s          
-    29      0.255732  2 C  s                  2     -0.174323  1 O  s          
-
- Vector    4  Occ=2.000000D+00  E=-6.402588D-01
-              MO Center= -2.1D-16, -8.9D-10, -5.9D-01, r^2= 1.3D+00
+     6      0.502222  1 O  s                 10      0.337581  1 O  s          
+    29      0.255810  2 C  s                  2     -0.174312  1 O  s          
+     9     -0.113734  1 O  pz                32      0.109585  2 C  pz         
+     1     -0.108591  1 O  s                 25     -0.097920  2 C  s          
+    28      0.093688  2 C  pz                33      0.089424  2 C  s          
+
+ Vector    4  Occ=2.000000D+00  E=-6.403652D-01
+              MO Center= -1.7D-15, -8.9D-10, -5.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.422612  2 C  s                 33      0.324573  2 C  s          
-    10     -0.261205  1 O  s                  6     -0.242985  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-5.061545D-01
-              MO Center= -1.0D-16, -1.5D-10, -3.6D-01, r^2= 1.3D+00
+    29      0.422453  2 C  s                 33      0.324454  2 C  s          
+    10     -0.260853  1 O  s                  6     -0.242881  1 O  s          
+    25     -0.146720  2 C  s                 32     -0.136993  2 C  pz         
+    47      0.110543  3 H  s                 50      0.110543  4 H  s          
+    48      0.106052  3 H  s                 51      0.106052  4 H  s          
+
+ Vector    5  Occ=2.000000D+00  E=-5.061876D-01
+              MO Center= -3.9D-16, -1.4D-10, -3.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.310575  2 C  py                 8      0.216117  1 O  py         
-    27      0.199050  2 C  py                35      0.173752  2 C  py         
-    12      0.157596  1 O  py         
-
- Vector    6  Occ=2.000000D+00  E=-4.770619D-01
-              MO Center=  4.0D-16,  4.8D-10,  4.3D-01, r^2= 1.2D+00
+    31      0.310623  2 C  py                 8      0.215866  1 O  py         
+    27      0.199093  2 C  py                35      0.173763  2 C  py         
+    12      0.157249  1 O  py                 4      0.146794  1 O  py         
+    48      0.128643  3 H  s                 51     -0.128643  4 H  s          
+    47      0.116149  3 H  s                 50     -0.116149  4 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-4.769344D-01
+              MO Center= -4.2D-15,  4.7D-10,  4.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.341893  1 O  pz                10      0.317219  1 O  s          
-    32     -0.254366  2 C  pz                 5      0.242634  1 O  pz         
-    13      0.217130  1 O  pz                 6      0.192378  1 O  s          
-    28     -0.175426  2 C  pz         
-
- Vector    7  Occ=2.000000D+00  E=-4.211955D-01
-              MO Center= -6.7D-16,  1.5D-12,  2.9D-01, r^2= 9.5D-01
+     9      0.341992  1 O  pz                10      0.317895  1 O  s          
+    32     -0.254285  2 C  pz                 5      0.242690  1 O  pz         
+    13      0.216866  1 O  pz                 6      0.192719  1 O  s          
+    28     -0.175345  2 C  pz                36     -0.124961  2 C  pz         
+    14      0.108712  1 O  s                 48      0.069142  3 H  s          
+
+ Vector    7  Occ=2.000000D+00  E=-4.210828D-01
+              MO Center=  3.0D-15,  1.5D-12,  2.9D-01, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.354875  1 O  px                11      0.295586  1 O  px         
-    30      0.245705  2 C  px                 3      0.241199  1 O  px         
-    26      0.156324  2 C  px                34      0.154608  2 C  px         
-
- Vector    8  Occ=2.000000D+00  E=-2.874533D-01
-              MO Center=  2.3D-18,  1.8D-10,  1.0D-01, r^2= 1.6D+00
+     7      0.354811  1 O  px                11      0.295390  1 O  px         
+    30      0.245857  2 C  px                 3      0.241143  1 O  px         
+    26      0.156413  2 C  px                34      0.154837  2 C  px         
+    43      0.068443  2 C  dxz               20     -0.041327  1 O  dxz        
+    15      0.032745  1 O  px         
+
+ Vector    8  Occ=2.000000D+00  E=-2.873952D-01
+              MO Center=  2.9D-17,  1.9D-10,  1.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.378638  1 O  py                12      0.371059  1 O  py         
-     4      0.262916  1 O  py                48     -0.176480  3 H  s          
-    51      0.176480  4 H  s          
-
- Vector    9  Occ=0.000000D+00  E=-6.101919D-02
-              MO Center=  1.9D-15, -6.7D-12, -3.0D-01, r^2= 2.0D+00
+     8      0.378830  1 O  py                12      0.371033  1 O  py         
+     4      0.263037  1 O  py                48     -0.176553  3 H  s          
+    51      0.176553  4 H  s                 49     -0.144643  3 H  s          
+    52      0.144643  4 H  s                 31     -0.129253  2 C  py         
+    45      0.116729  2 C  dyz               16      0.115267  1 O  py         
+
+ Vector    9  Occ=0.000000D+00  E=-6.103870D-02
+              MO Center= -1.7D-14, -6.6D-12, -3.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.559886  2 C  px                30      0.346399  2 C  px         
-    11     -0.338902  1 O  px                15     -0.303054  1 O  px         
-    38      0.283333  2 C  px                 7     -0.273395  1 O  px         
-    26      0.222182  2 C  px                 3     -0.189164  1 O  px         
-
- Vector   10  Occ=0.000000D+00  E= 1.796713D-02
-              MO Center=  6.1D-16,  2.5D-08, -2.4D-01, r^2= 8.6D+00
+    34      0.559839  2 C  px                30      0.346187  2 C  px         
+    11     -0.338974  1 O  px                15     -0.303105  1 O  px         
+    38      0.283593  2 C  px                 7     -0.273517  1 O  px         
+    26      0.222078  2 C  px                 3     -0.189252  1 O  px         
+    43     -0.066894  2 C  dxz        
+
+ Vector   10  Occ=0.000000D+00  E= 1.794571D-02
+              MO Center= -3.8D-14, -3.0D-10, -2.6D-01, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      2.282473  2 C  s                 14     -1.520283  1 O  s          
-    17      0.446557  1 O  pz                36      0.446603  2 C  pz         
-    40      0.321779  2 C  pz                29     -0.192439  2 C  s          
-    10     -0.160194  1 O  s          
-
- Vector   11  Occ=0.000000D+00  E= 3.906511D-02
-              MO Center= -1.1D-15, -8.5D-10, -1.0D+00, r^2= 9.3D+00
+    37      2.280442  2 C  s                 14     -1.513909  1 O  s          
+    17      0.444421  1 O  pz                36      0.446222  2 C  pz         
+    40      0.312943  2 C  pz                29     -0.193284  2 C  s          
+    10     -0.158364  1 O  s                 33      0.122307  2 C  s          
+    49     -0.117115  3 H  s                 52     -0.117115  4 H  s          
+
+ Vector   11  Occ=0.000000D+00  E= 3.897548D-02
+              MO Center= -4.1D-15, -2.7D-10, -1.0D+00, r^2= 9.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      1.398160  2 C  pz                14     -1.112363  1 O  s          
-    33      0.768108  2 C  s                 37      0.272684  2 C  s          
-    10     -0.236315  1 O  s                 17      0.194878  1 O  pz         
-
- Vector   12  Occ=0.000000D+00  E= 4.820295D-02
-              MO Center=  2.9D-17, -1.8D-08, -5.8D-01, r^2= 1.0D+01
+    40      1.401439  2 C  pz                14     -1.125071  1 O  s          
+    33      0.768532  2 C  s                 37      0.290616  2 C  s          
+    10     -0.237362  1 O  s                 17      0.195828  1 O  pz         
+    49      0.143274  3 H  s                 52      0.143274  4 H  s          
+    36      0.141882  2 C  pz                 6     -0.127288  1 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 4.815215D-02
+              MO Center=  8.1D-18,  6.5D-10, -5.8D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.484252  2 C  py                49     -0.397793  3 H  s          
-    52      0.397793  4 H  s                 16     -0.246453  1 O  py         
-    31     -0.187960  2 C  py                35     -0.166458  2 C  py         
-
- Vector   13  Occ=0.000000D+00  E= 6.875870D-02
-              MO Center= -3.4D-15, -2.3D-13, -5.4D-01, r^2= 9.2D+00
+    39      1.484174  2 C  py                49     -0.396564  3 H  s          
+    52      0.396564  4 H  s                 16     -0.247523  1 O  py         
+    31     -0.188110  2 C  py                35     -0.166697  2 C  py         
+    48      0.091491  3 H  s                 51     -0.091491  4 H  s          
+    27     -0.090417  2 C  py                12      0.051904  1 O  py         
+
+ Vector   13  Occ=0.000000D+00  E= 6.873377D-02
+              MO Center=  3.3D-14, -2.2D-13, -5.4D-01, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.203233  2 C  px                34     -0.443749  2 C  px         
-    30     -0.168797  2 C  px         
+    38      1.203847  2 C  px                34     -0.443634  2 C  px         
+    30     -0.168990  2 C  px                26     -0.128904  2 C  px         
+    11      0.077017  1 O  px                15     -0.048355  1 O  px         
 
- Vector   14  Occ=0.000000D+00  E= 1.447942D-01
-              MO Center= -1.0D-15, -6.3D-09, -1.3D+00, r^2= 5.4D+00
+ Vector   14  Occ=0.000000D+00  E= 1.445981D-01
+              MO Center=  1.5D-14, -2.7D-09, -1.3D+00, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49     -2.184271  3 H  s                 52     -2.184271  4 H  s          
-    33      2.009962  2 C  s                 37      1.763792  2 C  s          
-    40     -0.911533  2 C  pz                36     -0.856870  2 C  pz         
-    14      0.431870  1 O  s                 48     -0.236474  3 H  s          
-    51     -0.236474  4 H  s                 17      0.201636  1 O  pz         
-
- Vector   15  Occ=0.000000D+00  E= 1.651289D-01
-              MO Center= -7.7D-16,  2.8D-10,  1.2D+00, r^2= 5.5D+00
+    49     -2.186422  3 H  s                 52     -2.186422  4 H  s          
+    33      2.006307  2 C  s                 37      1.766492  2 C  s          
+    40     -0.909951  2 C  pz                36     -0.858109  2 C  pz         
+    14      0.433954  1 O  s                 48     -0.236626  3 H  s          
+    51     -0.236626  4 H  s                 17      0.195723  1 O  pz         
+
+ Vector   15  Occ=0.000000D+00  E= 1.653872D-01
+              MO Center=  9.5D-15, -7.6D-11,  1.2D+00, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.188747  1 O  pz                33      1.149506  2 C  s          
-    14     -1.093658  1 O  s                 49      0.839549  3 H  s          
-    52      0.839549  4 H  s                 37     -0.531728  2 C  s          
-    36      0.332743  2 C  pz                40     -0.273216  2 C  pz         
-    13     -0.264167  1 O  pz         
-
- Vector   16  Occ=0.000000D+00  E= 1.840756D-01
-              MO Center= -3.7D-17, -9.3D-11, -1.6D-01, r^2= 6.2D+00
+    17      2.188430  1 O  pz                33      1.151748  2 C  s          
+    14     -1.091506  1 O  s                 49      0.833284  3 H  s          
+    52      0.833284  4 H  s                 37     -0.525886  2 C  s          
+    36      0.327785  2 C  pz                40     -0.273339  2 C  pz         
+    13     -0.265736  1 O  pz                10     -0.104617  1 O  s          
+
+ Vector   16  Occ=0.000000D+00  E= 1.840921D-01
+              MO Center= -5.1D-17,  1.9D-09, -1.6D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      1.688064  3 H  s                 52     -1.688064  4 H  s          
-    16     -1.042984  1 O  py                35     -0.683909  2 C  py         
-    12      0.505515  1 O  py                39     -0.288679  2 C  py         
-    31     -0.190282  2 C  py                 8      0.151716  1 O  py         
-
- Vector   17  Occ=0.000000D+00  E= 2.060640D-01
-              MO Center=  2.3D-15, -1.8D-14,  4.8D-01, r^2= 7.0D+00
+    49      1.697210  3 H  s                 52     -1.697210  4 H  s          
+    16     -1.035307  1 O  py                35     -0.689887  2 C  py         
+    12      0.505003  1 O  py                39     -0.298225  2 C  py         
+    31     -0.190880  2 C  py                 8      0.151645  1 O  py         
+     4      0.134161  1 O  py                27     -0.115580  2 C  py         
+
+ Vector   17  Occ=0.000000D+00  E= 2.061912D-01
+              MO Center=  1.6D-14, -1.5D-14,  4.9D-01, r^2= 7.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.939241  1 O  px                38     -1.061897  2 C  px         
-    11     -0.533581  1 O  px                34     -0.209945  2 C  px         
+    15      1.939267  1 O  px                38     -1.061123  2 C  px         
+    11     -0.533636  1 O  px                34     -0.210166  2 C  px         
+     7     -0.145711  1 O  px                 3     -0.135029  1 O  px         
+    30      0.095087  2 C  px         
 
- Vector   18  Occ=0.000000D+00  E= 2.224857D-01
-              MO Center=  5.2D-17,  3.8D-08, -2.2D-01, r^2= 8.8D+00
+ Vector   18  Occ=0.000000D+00  E= 2.225047D-01
+              MO Center=  6.4D-17,  1.2D-09, -2.2D-01, r^2= 8.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49     -2.180998  3 H  s                 52      2.180998  4 H  s          
-    39      2.087488  2 C  py                16     -1.890053  1 O  py         
-    35      1.503645  2 C  py                31      0.206929  2 C  py         
-    48     -0.189494  3 H  s                 51      0.189494  4 H  s          
-    27      0.165146  2 C  py         
-
- Vector   19  Occ=0.000000D+00  E= 2.562355D-01
-              MO Center= -4.6D-15, -3.4D-08,  5.8D-01, r^2= 7.3D+00
+    49     -2.173947  3 H  s                 52      2.173947  4 H  s          
+    39      2.086089  2 C  py                16     -1.894094  1 O  py         
+    35      1.500506  2 C  py                31      0.206384  2 C  py         
+    48     -0.189582  3 H  s                 51      0.189583  4 H  s          
+    27      0.164750  2 C  py                12      0.143168  1 O  py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.563829D-01
+              MO Center=  8.1D-16,  2.9D-11,  5.8D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.608139  1 O  s                 37     -2.983827  2 C  s          
+    40     -1.622085  2 C  pz                10     -1.560599  1 O  s          
+    33     -1.369207  2 C  s                 17     -0.781764  1 O  pz         
+     6     -0.199214  1 O  s                 49      0.130593  3 H  s          
+    52      0.130593  4 H  s                 32      0.129484  2 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.371294D-01
+              MO Center= -9.5D-15, -8.5D-11, -8.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.169342  1 O  s                 33     -3.850559  2 C  s          
+    36     -3.242026  2 C  pz                37     -1.853871  2 C  s          
+    17     -1.779428  1 O  pz                10      1.433990  1 O  s          
+    13     -1.094374  1 O  pz                48     -0.315786  3 H  s          
+    51     -0.315786  4 H  s                 29     -0.243431  2 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 4.667130D-01
+              MO Center= -8.3D-15, -9.4D-09, -9.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      2.872460  1 O  s                 33     -2.533888  2 C  s          
+    49     -2.060450  3 H  s                 52     -2.060450  4 H  s          
+    48      1.297183  3 H  s                 51      1.297183  4 H  s          
+    40     -0.949846  2 C  pz                17     -0.922446  1 O  pz         
+    37      0.860430  2 C  s                 36     -0.660075  2 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.777051D-01
+              MO Center= -2.1D-17,  8.7D-09, -4.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.821661  2 C  py                48     -1.403876  3 H  s          
+    51      1.403876  4 H  s                 49      1.031238  3 H  s          
+    52     -1.031238  4 H  s                 39     -0.784402  2 C  py         
+    12     -0.426971  1 O  py                16     -0.154295  1 O  py         
+     8     -0.133538  1 O  py                31      0.104712  2 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 5.173372D-01
+              MO Center= -9.3D-15, -5.9D-13, -5.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.726307  2 C  px                30     -0.907089  2 C  px         
+    38     -0.645483  2 C  px                26     -0.254252  2 C  px         
+    11     -0.170433  1 O  px                15     -0.165389  1 O  px         
+    43     -0.057208  2 C  dxz                7      0.050583  1 O  px         
+    20      0.029492  1 O  dxz        
+
+ Vector   24  Occ=0.000000D+00  E= 6.130071D-01
+              MO Center=  1.1D-15, -4.5D-09, -8.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      5.614323  1 O  s                 37     -2.986139  2 C  s          
-    40     -1.622422  2 C  pz                10     -1.558808  1 O  s          
-    33     -1.374473  2 C  s                 17     -0.784527  1 O  pz         
-     6     -0.199220  1 O  s          
+    33      3.437519  2 C  s                 49     -1.730840  3 H  s          
+    52     -1.730840  4 H  s                 36     -1.018845  2 C  pz         
+    37      1.006606  2 C  s                 32      0.993708  2 C  pz         
+    29     -0.744844  2 C  s                 14     -0.681077  1 O  s          
+    13      0.675794  1 O  pz                10     -0.343576  1 O  s          
+
+ Vector   25  Occ=0.000000D+00  E= 6.286973D-01
+              MO Center= -7.4D-17,  5.4D-09, -6.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      3.256119  2 C  py                49     -2.754037  3 H  s          
+    52      2.754037  4 H  s                 39      1.049077  2 C  py         
+    31     -1.034417  2 C  py                16     -1.004134  1 O  py         
+    12     -0.303534  1 O  py                27     -0.268822  2 C  py         
+    48      0.147564  3 H  s                 51     -0.147564  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 7.589285D-01
+              MO Center=  6.2D-15,  8.4D-11,  2.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      6.274208  2 C  s                 14     -4.234304  1 O  s          
+    17      2.187404  1 O  pz                29     -1.919418  2 C  s          
+    36      1.904386  2 C  pz                37      1.000960  2 C  s          
+    10     -0.721872  1 O  s                 32     -0.552077  2 C  pz         
+    44     -0.324450  2 C  dyy               41     -0.285065  2 C  dxx        
+
+ Vector   27  Occ=0.000000D+00  E= 9.942525D-01
+              MO Center=  7.8D-15,  1.6D-12,  7.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.166243  2 C  s                 14     -2.975003  1 O  s          
+    13      2.928526  1 O  pz                10     -2.371817  1 O  s          
+    36      2.097463  2 C  pz                 9     -0.673706  1 O  pz         
+    37      0.648698  2 C  s                 32      0.404027  2 C  pz         
+    46      0.385748  2 C  dzz                6      0.263635  1 O  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.041369D+00
+              MO Center= -6.4D-15,  2.4D-12,  6.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.870656  1 O  px                15     -1.201774  1 O  px         
+     7     -0.855277  1 O  px                38      0.495544  2 C  px         
+     3     -0.262251  1 O  px                30     -0.159269  2 C  px         
+    34     -0.156519  2 C  px                20      0.040373  1 O  dxz        
 
- Vector   20  Occ=0.000000D+00  E= 3.373103D-01
-              MO Center=  3.5D-15, -2.0D-09, -8.5D-01, r^2= 4.4D+00
+ Vector   29  Occ=0.000000D+00  E= 1.061343D+00
+              MO Center=  2.4D-16, -1.1D-11,  7.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      5.167139  1 O  s                 33     -3.852408  2 C  s          
-    36     -3.242151  2 C  pz                37     -1.850755  2 C  s          
-    17     -1.778090  1 O  pz                10      1.435935  1 O  s          
-    13     -1.095555  1 O  pz                48     -0.314413  3 H  s          
-    51     -0.314413  4 H  s                 29     -0.243320  2 C  s          
+    12      1.992432  1 O  py                16     -1.210225  1 O  py         
+     8     -0.822532  1 O  py                39      0.605094  2 C  py         
+    35     -0.355641  2 C  py                45     -0.310230  2 C  dyz        
+     4     -0.242502  1 O  py                48      0.209213  3 H  s          
+    51     -0.209213  4 H  s                 31     -0.201584  2 C  py         
+
+ Vector   30  Occ=0.000000D+00  E= 1.215646D+00
+              MO Center= -1.3D-16,  2.2D-12, -5.1D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.715814  2 C  dxy               19      0.127636  1 O  dxy        
 
- Vector   21  Occ=0.000000D+00  E= 4.668446D-01
-              MO Center= -7.0D-15, -2.2D-08, -9.7D-01, r^2= 4.4D+00
+ Vector   31  Occ=0.000000D+00  E= 1.325099D+00
+              MO Center= -8.8D-15,  2.1D-10,  6.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.543924  1 O  s                 14     -3.127637  1 O  s          
+     6     -1.605435  1 O  s                 37      1.344392  2 C  s          
+    40      0.803109  2 C  pz                36     -0.726532  2 C  pz         
+    32     -0.463878  2 C  pz                13     -0.461495  1 O  pz         
+    33     -0.456483  2 C  s                 29     -0.390988  2 C  s          
+
+ Vector   32  Occ=0.000000D+00  E= 1.357362D+00
+              MO Center=  1.4D-15, -2.5D-12, -3.6D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.776229  2 C  dxz               11     -0.541799  1 O  px         
+    34      0.300437  2 C  px                20     -0.245313  1 O  dxz        
+    15      0.194916  1 O  px                38     -0.128865  2 C  px         
+     7     -0.063175  1 O  px                 3     -0.055029  1 O  px         
+    30     -0.038030  2 C  px         
+
+ Vector   33  Occ=0.000000D+00  E= 1.488273D+00
+              MO Center=  4.3D-15, -2.8D-09, -6.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.028705  2 C  s                 48     -1.257075  3 H  s          
+    51     -1.257075  4 H  s                 44      0.970997  2 C  dyy        
+    10     -0.957456  1 O  s                 41     -0.934073  2 C  dxx        
+    49      0.556916  3 H  s                 52      0.556916  4 H  s          
+    13      0.510711  1 O  pz                14     -0.504563  1 O  s          
+
+ Vector   34  Occ=0.000000D+00  E= 1.530082D+00
+              MO Center=  1.8D-16,  8.9D-10, -5.4D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      2.866550  1 O  s                 33     -2.531295  2 C  s          
-    49     -2.059376  3 H  s                 52     -2.059376  4 H  s          
-    48      1.297444  3 H  s                 51      1.297444  4 H  s          
-    40     -0.949610  2 C  pz                17     -0.920217  1 O  pz         
-    37      0.862099  2 C  s                 36     -0.656310  2 C  pz         
+    45      1.901038  2 C  dyz               48      1.483362  3 H  s          
+    51     -1.483362  4 H  s                 35     -1.014266  2 C  py         
+    49     -0.680658  3 H  s                 52      0.680658  4 H  s          
+    39      0.331550  2 C  py                31     -0.242668  2 C  py         
+    47     -0.231906  3 H  s                 50      0.231906  4 H  s          
+
+ Vector   35  Occ=0.000000D+00  E= 1.902784D+00
+              MO Center=  1.6D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.713944  2 C  s                 14     -1.887551  1 O  s          
+    36      1.642192  2 C  pz                46      1.206145  2 C  dzz        
+    10     -1.057977  1 O  s                 17      0.816382  1 O  pz         
+    41     -0.780592  2 C  dxx               44     -0.683341  2 C  dyy        
+     9      0.618063  1 O  pz                37      0.538771  2 C  s          
+
+ Vector   36  Occ=0.000000D+00  E= 2.306092D+00
+              MO Center=  3.0D-16,  2.6D-08, -1.0D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.614090  3 H  s                 51      1.614090  4 H  s          
+    49     -1.526384  3 H  s                 52     -1.526384  4 H  s          
+    47     -0.976338  3 H  s                 50     -0.976338  4 H  s          
+    37      0.795780  2 C  s                 32      0.781065  2 C  pz         
+    14      0.492429  1 O  s                 28     -0.484025  2 C  pz         
+
+ Vector   37  Occ=0.000000D+00  E= 2.348695D+00
+              MO Center= -2.3D-18, -2.5D-08, -7.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.482287  3 H  s                 52     -1.482287  4 H  s          
+    48     -1.321451  3 H  s                 51      1.321452  4 H  s          
+    31      1.001064  2 C  py                47      0.834994  3 H  s          
+    50     -0.834994  4 H  s                 27     -0.726686  2 C  py         
+    35     -0.675667  2 C  py                39     -0.603091  2 C  py         
+
+ Vector   38  Occ=0.000000D+00  E= 2.596699D+00
+              MO Center=  8.2D-15,  9.8D-13, -4.7D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.467387  2 C  px                26     -1.263290  2 C  px         
+    34     -0.884739  2 C  px                20     -0.432789  1 O  dxz        
+    43     -0.239919  2 C  dxz               38      0.218081  2 C  px         
+    15      0.109644  1 O  px                11      0.062330  1 O  px         
+     7     -0.039798  1 O  px                 3     -0.025714  1 O  px         
+
+ Vector   39  Occ=0.000000D+00  E= 2.816997D+00
+              MO Center=  7.9D-16,  1.7D-12,  6.5D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.734516  1 O  dxy               42     -0.284287  2 C  dxy        
 
- Vector   22  Occ=0.000000D+00  E= 4.777755D-01
-              MO Center= -2.4D-17,  1.9D-08, -4.1D-01, r^2= 4.0D+00
+ Vector   40  Occ=0.000000D+00  E= 2.821817D+00
+              MO Center= -2.4D-15, -2.8D-11,  4.9D-01, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.256431  2 C  s                 21     -0.831576  1 O  dyy        
+    18      0.800100  1 O  dxx               41     -0.605370  2 C  dxx        
+    14     -0.483299  1 O  s                 29      0.425749  2 C  s          
+    32      0.391843  2 C  pz                28     -0.288577  2 C  pz         
+    46     -0.277337  2 C  dzz               44     -0.268322  2 C  dyy        
+
+ Vector   41  Occ=0.000000D+00  E= 3.021055D+00
+              MO Center= -4.0D-15,  3.2D-09, -6.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.268748  2 C  s                 44     -1.571615  2 C  dyy        
+    14     -1.545120  1 O  s                 29      1.439498  2 C  s          
+    46     -1.343622  2 C  dzz               41     -1.234568  2 C  dxx        
+    17      0.668737  1 O  pz                47      0.527848  3 H  s          
+    50      0.527848  4 H  s                 25     -0.516939  2 C  s          
+
+ Vector   42  Occ=0.000000D+00  E= 3.078304D+00
+              MO Center= -1.3D-15, -2.4D-09, -7.0D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.581903  2 C  py                35     -1.359481  2 C  py         
+    27     -1.151158  2 C  py                47     -0.765599  3 H  s          
+    50      0.765599  4 H  s                 48      0.629825  3 H  s          
+    51     -0.629825  4 H  s                 45     -0.561924  2 C  dyz        
+    16      0.320628  1 O  py                49      0.321744  3 H  s          
+
+ Vector   43  Occ=0.000000D+00  E= 3.237754D+00
+              MO Center=  9.4D-15, -3.8D-10, -5.4D-02, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.822675  2 C  py                48     -1.403796  3 H  s          
-    51      1.403796  4 H  s                 49      1.030360  3 H  s          
-    52     -1.030360  4 H  s                 39     -0.783902  2 C  py         
-    12     -0.426766  1 O  py                16     -0.154835  1 O  py         
+    32      1.857409  2 C  pz                33     -1.738104  2 C  s          
+    14      1.532860  1 O  s                 46      1.428005  2 C  dzz        
+    28     -1.125085  2 C  pz                36     -0.882245  2 C  pz         
+    29     -0.820524  2 C  s                 41      0.710645  2 C  dxx        
+     9      0.683622  1 O  pz                17     -0.612186  1 O  pz         
+
+ Vector   44  Occ=0.000000D+00  E= 3.307104D+00
+              MO Center= -1.4D-14,  1.9D-12,  4.9D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.827805  1 O  dxz               43      0.944795  2 C  dxz        
+    30      0.732328  2 C  px                11     -0.419051  1 O  px         
+    26     -0.410713  2 C  px                15      0.171419  1 O  px         
+    34     -0.170546  2 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 5.174116D-01
-              MO Center= -7.2D-17, -6.0D-13, -5.6D-01, r^2= 3.6D+00
+ Vector   45  Occ=0.000000D+00  E= 3.360551D+00
+              MO Center=  2.4D-17,  4.8D-10,  4.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.822829  1 O  dyz               45      1.185472  2 C  dyz        
+    31      0.482493  2 C  py                12     -0.449168  1 O  py         
+    49      0.343583  3 H  s                 52     -0.343583  4 H  s          
+    47      0.333169  3 H  s                 50     -0.333169  4 H  s          
+    48     -0.327347  3 H  s                 51      0.327347  4 H  s          
+
+ Vector   46  Occ=0.000000D+00  E= 3.765706D+00
+              MO Center= -1.2D-15,  1.5D-10,  6.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.609801  1 O  s                 32     -2.025375  2 C  pz         
+    13     -1.817143  1 O  pz                46     -1.363677  2 C  dzz        
+    33     -1.246329  2 C  s                 23      1.207049  1 O  dzz        
+    21     -0.633759  1 O  dyy               18     -0.585342  1 O  dxx        
+    29     -0.572865  2 C  s                 28      0.450552  2 C  pz         
+
+ Vector   47  Occ=0.000000D+00  E= 4.950538D+00
+              MO Center= -5.2D-16, -8.2D-13,  6.6D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.558723  1 O  px                 3     -1.278679  1 O  px         
+    11     -0.922149  1 O  px                15      0.442975  1 O  px         
+    38     -0.194939  2 C  px                43     -0.147568  2 C  dxz        
+    34      0.117748  2 C  px                30     -0.061513  2 C  px         
+    20     -0.047257  1 O  dxz               26      0.036288  2 C  px         
+
+ Vector   48  Occ=0.000000D+00  E= 4.997477D+00
+              MO Center=  4.1D-16, -1.1D-11,  6.5D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.583064  1 O  py                 4     -1.279048  1 O  py         
+    12     -0.972378  1 O  py                16      0.392197  1 O  py         
+    35      0.342982  2 C  py                45     -0.292915  2 C  dyz        
+    39     -0.180371  2 C  py                48     -0.138942  3 H  s          
+    51      0.138942  4 H  s                 22     -0.069448  1 O  dyz        
+
+ Vector   49  Occ=0.000000D+00  E= 5.544120D+00
+              MO Center= -1.5D-15, -2.1D-11,  7.5D-01, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.983692  1 O  pz                10     -1.954898  1 O  s          
+    14      1.431790  1 O  s                 32      1.227274  2 C  pz         
+     5     -1.186689  1 O  pz                46      0.968815  2 C  dzz        
+     6     -0.955357  1 O  s                 21      0.758696  1 O  dyy        
+    18      0.743042  1 O  dxx               37     -0.535078  2 C  s          
+
+ Vector   50  Occ=0.000000D+00  E= 6.381429D+00
+              MO Center=  2.0D-15,  4.6D-11,  4.2D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.227347  1 O  s                 23     -1.899003  1 O  dzz        
+    18     -1.386522  1 O  dxx               21     -1.373976  1 O  dyy        
+     9      1.148885  1 O  pz                10      1.004409  1 O  s          
+    32      0.994519  2 C  pz                46      0.854741  2 C  dzz        
+     2     -0.639226  1 O  s                 14     -0.586044  1 O  s          
+
+ Vector   51  Occ=0.000000D+00  E= 2.638021D+01
+              MO Center= -3.8D-16,  4.7D-13, -5.2D-01, r^2= 1.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.572853  2 C  s                 24     -2.112682  2 C  s          
+    33     -1.152177  2 C  s                 29     -1.087339  2 C  s          
+    46      0.668561  2 C  dzz               44      0.665004  2 C  dyy        
+    41      0.646976  2 C  dxx               14      0.608581  1 O  s          
+    17     -0.262207  1 O  pz                37     -0.176994  2 C  s          
+
+ Vector   52  Occ=0.000000D+00  E= 5.529633D+01
+              MO Center=  3.7D-18,  1.2D-13,  6.7D-01, r^2= 7.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.726289  2 C  px                30     -0.907082  2 C  px         
-    38     -0.645383  2 C  px                26     -0.254242  2 C  px         
-    11     -0.170261  1 O  px                15     -0.165471  1 O  px         
+     2      2.716921  1 O  s                  1     -2.322195  1 O  s          
+     6     -1.092194  1 O  s                 23      0.614100  1 O  dzz        
+    18      0.568347  1 O  dxx               21      0.567123  1 O  dyy        
+    10     -0.467876  1 O  s                 14      0.277263  1 O  s          
+    37     -0.125635  2 C  s                 32     -0.105664  2 C  pz         
 
 
  center of mass
@@ -789,18 +1097,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000     -8.000000     -8.000000     16.000000
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.341711     -0.670853     -0.670853     -0.000004
+     1   0 0 1     -1.337484     -0.668740     -0.668740     -0.000004
 
-     2   2 0 0     -8.722912     -4.361456     -4.361456      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   2 0 0     -8.723205     -4.361602     -4.361602      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -8.532923     -7.401966     -7.401966      6.271009
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -9.148136    -18.483236    -18.483236     27.818335
+     2   0 2 0     -8.534906     -7.402958     -7.402958      6.271009
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -9.149886    -18.484111    -18.484111     27.818335
 
 
  Parallel integral file used      10 records with       0 large values
@@ -811,18 +1119,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
             General Information
             -------------------
-           No. of orbitals :   104
-            Alpha orbitals :    52
-             Beta orbitals :    52
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :    52
+           No. of orbitals :     104
+            Alpha orbitals :      52
+             Beta orbitals :      52
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      52
         Use of symmetry is : off
       Symmetry adaption is : off
-         Schwarz screening : 0.10D-07
+         Schwarz screening :  0.10D-07
 
               XC Information
               --------------
@@ -837,17 +1145,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
              -----------------
           Calculation type : TDDFT             
          Wavefunction type : Restricted singlets
-          No. of electrons :    16
-           Alpha electrons :     8
-            Beta electrons :     8
-              No. of roots :    10
-          Max subspacesize :  6000
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :      16
+           Alpha electrons :       8
+            Beta electrons :       8
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
+        Davidson threshold :  0.10D-03
 
  solvent parameters
  solvname_short: methanol
@@ -898,15 +1206,15 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
-    1    1    8    9 a        -0.287    -0.061     6.162
-    2    1    8   10 a        -0.287     0.018     8.311
-    3    1    8   11 a        -0.287     0.039     8.885
-    4    1    8   12 a        -0.287     0.048     9.134
-    5    1    8   13 a        -0.287     0.069     9.693
-    6    1    7    9 a        -0.421    -0.061     9.801
-    7    1    6    9 a        -0.477    -0.061    11.321
-    8    1    8   14 a        -0.287     0.145    11.762
-    9    1    7   10 a        -0.421     0.018    11.950
+    1    1    8    9 a        -0.287    -0.061     6.159
+    2    1    8   10 a        -0.287     0.018     8.309
+    3    1    8   11 a        -0.287     0.039     8.881
+    4    1    8   12 a        -0.287     0.048     9.131
+    5    1    8   13 a        -0.287     0.069     9.691
+    6    1    7    9 a        -0.421    -0.061     9.797
+    7    1    6    9 a        -0.477    -0.061    11.317
+    8    1    8   14 a        -0.287     0.145    11.755
+    9    1    7   10 a        -0.421     0.018    11.947
    10    1    5    9 a        -0.506    -0.061    12.113
 --------------------------------------------------------
 
@@ -915,133 +1223,164 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.59E+00   0.10+100        7.4
-    2     30       0     0.13E+00   0.49E-01       13.5
-    3     50       0     0.33E-01   0.93E-02       13.6
-    4     70       2     0.12E-01   0.50E-03       13.6
-    5     86       4     0.47E-02   0.65E-04       11.3
-    6     98       6     0.18E-02   0.72E-05        8.8
-    7    106       8     0.52E-03   0.78E-06        6.2
-    8    109       9     0.15E-03   0.58E-07        3.2
-    9    111      10     0.64E-04   0.42E-08        2.5
+    1     10       0     0.59E+00   0.10+100        4.0
+    2     30       0     0.13E+00   0.49E-01        7.4
+    3     50       0     0.33E-01   0.93E-02        8.5
+    4     70       2     0.12E-01   0.50E-03        8.3
+    5     86       4     0.47E-02   0.65E-04        6.2
+    6     98       6     0.18E-02   0.72E-05        4.8
+    7    106       9     0.52E-03   0.78E-06        3.8
+    8    108       9     0.15E-03   0.58E-07        2.4
+    9    110      10     0.98E-04   0.42E-08        2.4
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
 
-  Ground state a        -114.544467164949 a.u.
+  Ground state a        -114.544349323785 a.u.
 
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.154793122 a.u.                4.2121 eV 
+  Root   1 singlet a              0.154706081 a.u.                4.2098 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.66612  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.    8  a   ---  Virt.    9  a    0.99796 X
-     Occ.    8  a   ---  Virt.   13  a   -0.05277 X
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.66579  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000087
+     Magnetic Dipole                               0.0000020390
+     Total Oscillator Strength                     0.0000020477
+
+     Occ.    8  a   ---  Virt.    9  a   -0.99796 X
+     Occ.    8  a   ---  Virt.   13  a    0.05286 X
   ----------------------------------------------------------------------------
-  Root   2 singlet a              0.264310573 a.u.                7.1923 eV 
+  Root   2 singlet a              0.264261774 a.u.                7.1909 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.12736   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -1.69043  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00286
-
-     Occ.    8  a   ---  Virt.   10  a    0.99307 X
-     Occ.    8  a   ---  Virt.   11  a    0.10658 X
+     Transition Moments    X -0.00000   Y -0.13078   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  1.69506  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0030133058
+     Electric Quadrupole                           0.0000002824
+     Magnetic Dipole                               0.0000010856
+     Total Oscillator Strength                     0.0030146738
+
+     Occ.    8  a   ---  Virt.   10  a   -0.99290 X
+     Occ.    8  a   ---  Virt.   11  a   -0.10815 X
   ----------------------------------------------------------------------------
-  Root   3 singlet a              0.289243049 a.u.                7.8707 eV 
+  Root   3 singlet a              0.289066450 a.u.                7.8659 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.54195   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.82685  ZZ  0.00000
-     Dipole Oscillator Strength                         0.05664
-
-     Occ.    8  a   ---  Virt.   10  a   -0.10722 X
-     Occ.    8  a   ---  Virt.   11  a    0.99342 X
+     Transition Moments    X  0.00000   Y -0.54100   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.81903  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0564021699
+     Electric Quadrupole                           0.0000000863
+     Magnetic Dipole                               0.0000002896
+     Total Oscillator Strength                     0.0564025458
+
+     Occ.    8  a   ---  Virt.   10  a   -0.10880 X
+     Occ.    8  a   ---  Virt.   11  a    0.99325 X
   ----------------------------------------------------------------------------
-  Root   4 singlet a              0.298375598 a.u.                8.1192 eV 
+  Root   4 singlet a              0.298273170 a.u.                8.1164 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.52348
-     Transition Moments   XX  0.14294  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.91840  YZ  0.00000  ZZ  0.51173
-     Dipole Oscillator Strength                         0.05451
-
-     Occ.    8  a   ---  Virt.   12  a    0.99802 X
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.52323
+     Transition Moments   XX -0.14268  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.92026  YZ  0.00000  ZZ -0.51387
+     Dipole Oscillator Strength                    0.0544382303
+     Electric Quadrupole                           0.0000000214
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0544382516
+
+     Occ.    8  a   ---  Virt.   12  a   -0.99804 X
   ----------------------------------------------------------------------------
-  Root   5 singlet a              0.316019424 a.u.                8.5993 eV 
+  Root   5 singlet a              0.315941875 a.u.                8.5972 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.14986  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.    8  a   ---  Virt.    9  a   -0.05159 X
-     Occ.    8  a   ---  Virt.   13  a   -0.99758 X
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.15037  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000038
+     Magnetic Dipole                               0.0000000074
+     Total Oscillator Strength                     0.0000000112
+
+     Occ.    8  a   ---  Virt.    9  a    0.05168 X
+     Occ.    8  a   ---  Virt.   13  a    0.99757 X
   ----------------------------------------------------------------------------
-  Root   6 singlet a              0.348778069 a.u.                9.4907 eV 
+  Root   6 singlet a              0.348640007 a.u.                9.4870 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.03562   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  1.14390
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00030
-
-     Occ.    6  a   ---  Virt.    9  a    0.99605 X
-     Occ.    6  a   ---  Virt.   13  a   -0.05069 X
+     Transition Moments    X -0.03612   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -1.14327
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0003033027
+     Electric Quadrupole                           0.0000002950
+     Magnetic Dipole                               0.0000074136
+     Total Oscillator Strength                     0.0003110112
+
+     Occ.    6  a   ---  Virt.    9  a   -0.99605 X
+     Occ.    6  a   ---  Virt.   13  a    0.05075 X
   ----------------------------------------------------------------------------
-  Root   7 singlet a              0.359669642 a.u.                9.7871 eV 
+  Root   7 singlet a              0.359542343 a.u.                9.7836 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.76813
-     Transition Moments   XX -0.62111  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.29171  YZ  0.00000  ZZ  0.85408
-     Dipole Oscillator Strength                         0.14148
-
-     Occ.    4  a   ---  Virt.   10  a    0.06043 X
-     Occ.    5  a   ---  Virt.   12  a    0.06008 X
-     Occ.    5  a   ---  Virt.   16  a    0.07319 X
-     Occ.    6  a   ---  Virt.   20  a   -0.07260 X
-     Occ.    7  a   ---  Virt.    9  a    0.93455 X
-     Occ.    7  a   ---  Virt.    9  a   -0.09256 Y
-     Occ.    7  a   ---  Virt.   13  a    0.06012 X
-     Occ.    8  a   ---  Virt.   16  a    0.30867 X
-     Occ.    8  a   ---  Virt.   22  a   -0.08180 X
+     Transition Moments    X  0.00000   Y -0.00000   Z  0.76803
+     Transition Moments   XX -0.62247  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.29088  YZ  0.00000  ZZ  0.85296
+     Dipole Oscillator Strength                    0.1413871823
+     Electric Quadrupole                           0.0000001372
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1413873196
+
+     Occ.    4  a   ---  Virt.   10  a    0.06044 X
+     Occ.    5  a   ---  Virt.   12  a    0.06016 X
+     Occ.    5  a   ---  Virt.   16  a    0.07320 X
+     Occ.    6  a   ---  Virt.   20  a   -0.07252 X
+     Occ.    7  a   ---  Virt.    9  a    0.93451 X
+     Occ.    7  a   ---  Virt.    9  a   -0.09259 Y
+     Occ.    7  a   ---  Virt.   13  a    0.06030 X
+     Occ.    8  a   ---  Virt.   16  a    0.30894 X
+     Occ.    8  a   ---  Virt.   22  a   -0.08181 X
   ----------------------------------------------------------------------------
-  Root   8 singlet a              0.371901647 a.u.               10.1200 eV 
+  Root   8 singlet a              0.371931535 a.u.               10.1208 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.60407  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.    5  a   ---  Virt.    9  a    0.99596 X
-     Occ.    5  a   ---  Virt.   13  a   -0.06201 X
+     Transition Moments   XX -0.00000  XY  0.60466  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000001002
+     Magnetic Dipole                               0.0000013037
+     Total Oscillator Strength                     0.0000014039
+
+     Occ.    5  a   ---  Virt.    9  a   -0.99595 X
+     Occ.    5  a   ---  Virt.   13  a    0.06208 X
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.398172736 a.u.               10.8348 eV 
+  Root   9 singlet a              0.398049218 a.u.               10.8315 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.57954   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -0.92547  ZZ  0.00000
-     Dipole Oscillator Strength                         0.08916
-
-     Occ.    8  a   ---  Virt.   14  a   -0.88899 X
-     Occ.    8  a   ---  Virt.   15  a   -0.45128 X
+     Transition Moments    X -0.00000   Y -0.58876   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.96604  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0919858154
+     Electric Quadrupole                           0.0000003134
+     Magnetic Dipole                               0.0000040032
+     Total Oscillator Strength                     0.0919901320
+
+     Occ.    8  a   ---  Virt.   14  a    0.89906 X
+     Occ.    8  a   ---  Virt.   15  a    0.43085 X
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.398507749 a.u.               10.8440 eV 
+  Root  10 singlet a              0.398394078 a.u.               10.8409 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.53785   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.12554
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.07685
+     Transition Moments    X  0.53701   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.12034
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0765933437
+     Electric Quadrupole                           0.0000000049
+     Magnetic Dipole                               0.0000000012
+     Total Oscillator Strength                     0.0765933498
 
-     Occ.    7  a   ---  Virt.   10  a   -0.99541 X
-     Occ.    7  a   ---  Virt.   11  a   -0.07842 X
+     Occ.    7  a   ---  Virt.   10  a   -0.99532 X
+     Occ.    7  a   ---  Virt.   11  a   -0.07958 X
 
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -114.544467164949
-        Excitation energy =      0.154793121976
-     Excited state energy =   -114.389674042973
+      Ground state energy =   -114.544349323785
+        Excitation energy =      0.154706081259
+     Excited state energy =   -114.389643242526
 
+  stored tddft:energy   -114.38964324252566     
  fn_civecs: ./H2COMetnl_VEMExcSSP_TDB3LYP.civecs_singlet                                                                                                                                                                                                                   
 
   CI vectors are stored in ./H2COMetnl_VEMExcSSP_TDB3LYP.ci
@@ -1093,9 +1432,10 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Number of Singlet roots   1
  Singlet roots    1
 
- Start at time  cpu:       85.0s  wall:      107.0s
+ Start at time  cpu:       50.3s  wall:       50.3s
 
-TDDFT Energy Check(  1) =       0.15479312198183
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.15470608127420
 
 
 Iterative solution of linear equations
@@ -1104,18 +1444,36 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time    118.0
+        Start time     59.0
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    6.59D-01     120.2
-     2      2    2.05D-02     122.4
-     3      3    4.81D-03     124.7
-     4      4    5.27D-04     126.9
-     5      5    9.97D-05     129.1
-     6      6    8.12D-06     131.2
-     Dipole Moment    X  0.00000   Y  0.00000   Z -0.97586
+     1      1    6.60D-01      61.0
+     2      2    2.05D-02      62.9
+     3      3    4.82D-03      64.9
+     4      4    5.28D-04      66.9
+     5      5    9.98D-05      68.8
+     6      6    8.15D-06      70.7
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -0.971378
+
+     2   2 0 0    -10.554947
+     2   1 1 0      0.000000
+     2   1 0 1     -0.000000
+     2   0 2 0     -7.438947
+     2   0 1 1     -0.000000
+     2   0 0 2     -9.000802
+
 
      No. of electrons (tr(P*S)):     0.1600000E+02
 
@@ -1128,18 +1486,18 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #1
- (1)          GS equilibrium total free energy =      -114.5504171786
- (2)               GS polarization free energy =        -0.0132774342 (   -0.3613 eV)
- (3)                 GSRF ES total free energy =      -114.3956240566
- (4)          GSRF ES polarization free energy =        -0.0053152341 (   -0.1446 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.1547931220 (    4.2121 eV)
- (6)                cGSRF ES total free energy =      -114.3977513495
- (7)         cGSRF ES polarization free energy =        -0.0074425270 (   -0.2025 eV)
- (8)        fast polarization component of (7) =        -0.0045051851 (   -0.1226 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0021272929 (   -0.0579 eV)
- (10)        cGSRF excitation energy (6) - (1) =         0.1526658291 (    4.1543 eV)
-
- TDDFT Gradient time  cpu:       32.5s  wall:       39.7s
+ (1)          GS equilibrium total free energy =      -114.5502993374
+ (2)               GS polarization free energy =        -0.0130834381 (   -0.3560 eV)
+ (3)                 GSRF ES total free energy =      -114.3955932562
+ (4)          GSRF ES polarization free energy =        -0.0052029292 (   -0.1416 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1547060813 (    4.2098 eV)
+ (6)                cGSRF ES total free energy =      -114.3976846229
+ (7)         cGSRF ES polarization free energy =        -0.0072942959 (   -0.1985 eV)
+ (8)        fast polarization component of (7) =        -0.0044190168 (   -0.1202 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0020913667 (   -0.0569 eV)
+ (10)        cGSRF excitation energy (6) - (1) =         0.1526147145 (    4.1529 eV)
+
+ TDDFT Gradient time  cpu:       29.3s  wall:       29.3s
 
                                  NWChem DFT Module
                                  -----------------
@@ -1174,23 +1532,10 @@ Iterative solution of linear equations
           ---------------
           -cosmo- solvent
           ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  32.61
- charge screening approach     =   2
  screen = (eps-1)/(eps    )    =   0.96934
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.000
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.520
-    2  6.000  1.850
-    3  1.000  1.200
-    4  1.000  1.200
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -1211,6 +1556,18 @@ Iterative solution of linear equations
  number of -cosmo- surface points =      276
  molecular surface =     53.589 angstrom**2
  molecular volume  =     28.564 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.520
+    2  6.000  1.850
+    3  1.000  1.200
+    4  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -1230,12 +1587,12 @@ Iterative solution of linear equations
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    52
                      number of shells:    26
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -1265,35 +1622,35 @@ Iterative solution of linear equations
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
 
  Loading old vectors from job with title :
 
 
 
-   Time after variat. SCF:    117.5
-   Time prior to 1st pass:    117.5
+   Time after variat. SCF:     79.6
+   Time prior to 1st pass:     79.6
 
  Integral file          = ./H2COMetnl_VEMExcSSP_TDB3LYP.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   =  16983
+ Max. records in memory =     10        Max. records in file   = 120081
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -1305,226 +1662,535 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./H2COMetnl_VEMExcSSP_TDB3LYP.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      9        Max. recs in file   =     90574
+ Max. records in memory =      9        Max. recs in file   =    640385
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.40            12402146
+           Heap Space remaining (MW):       12.34            12336612
           Stack Space remaining (MW):       13.11            13106780
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0          1   -114.5426859387 -1.46D+02  0.00D+00             118.2
- d= 0,ls=0.0          2   -114.5426859387  0.00D+00  0.00D+00             118.7
+ d= 0,ls=0.0          1   -114.5425863607 -1.46D+02  0.00D+00              79.9
+ d= 0,ls=0.0          2   -114.5425863607  0.00D+00  0.00D+00              80.1
 
 
-         Total DFT energy =     -114.542685938678
-      One electron energy =     -217.864222299685
-           Coulomb energy =       86.523020518284
-    Exchange-Corr. energy =      -14.715682533004
+         Total DFT energy =     -114.542586360690
+      One electron energy =     -217.860524702454
+           Coulomb energy =       86.521253454548
+    Exchange-Corr. energy =      -14.715570306995
  Nuclear repulsion energy =       31.351889783871
 
- Numeric. integr. density =       16.000000799080
+             COSMO energy =        0.160365410339
 
-     Total iterative time =      1.1s
+ Numeric. integr. density =       16.000000799342
+
+     Total iterative time =      0.5s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.915446D+01
-              MO Center=  4.7D-18,  2.2D-15,  6.7D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.915441D+01
+              MO Center=  1.6D-19,  1.9D-15,  6.7D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.551756  1 O  s                  2      0.466321  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.028393D+01
-              MO Center= -6.6D-18, -1.6D-13, -5.3D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.028395D+01
+              MO Center= -5.9D-17, -1.5D-13, -5.3D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.563594  2 C  s                 25      0.459643  2 C  s          
+    24      0.563595  2 C  s                 25      0.459642  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.081650D+00
-              MO Center=  1.1D-16,  9.5D-12,  3.3D-01, r^2= 4.8D-01
+ Vector    3  Occ=2.000000D+00  E=-1.081550D+00
+              MO Center=  1.5D-16,  9.6D-12,  3.3D-01, r^2= 4.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.502229  1 O  s                 10      0.337695  1 O  s          
-    29      0.255732  2 C  s                  2     -0.174323  1 O  s          
-
- Vector    4  Occ=2.000000D+00  E=-6.418490D-01
-              MO Center= -2.1D-16, -8.9D-10, -5.9D-01, r^2= 1.3D+00
+     6      0.502222  1 O  s                 10      0.337581  1 O  s          
+    29      0.255810  2 C  s                  2     -0.174312  1 O  s          
+     9     -0.113734  1 O  pz                32      0.109585  2 C  pz         
+     1     -0.108591  1 O  s                 25     -0.097920  2 C  s          
+    28      0.093688  2 C  pz                33      0.089424  2 C  s          
+
+ Vector    4  Occ=2.000000D+00  E=-6.419741D-01
+              MO Center= -1.7D-15, -8.9D-10, -5.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.422612  2 C  s                 33      0.324573  2 C  s          
-    10     -0.261205  1 O  s                  6     -0.242985  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-5.057140D-01
-              MO Center= -1.0D-16, -1.5D-10, -3.6D-01, r^2= 1.3D+00
+    29      0.422453  2 C  s                 33      0.324454  2 C  s          
+    10     -0.260853  1 O  s                  6     -0.242881  1 O  s          
+    25     -0.146720  2 C  s                 32     -0.136993  2 C  pz         
+    47      0.110543  3 H  s                 50      0.110543  4 H  s          
+    48      0.106052  3 H  s                 51      0.106052  4 H  s          
+
+ Vector    5  Occ=2.000000D+00  E=-5.057972D-01
+              MO Center= -3.9D-16, -1.4D-10, -3.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.310575  2 C  py                 8      0.216117  1 O  py         
-    27      0.199050  2 C  py                35      0.173752  2 C  py         
-    12      0.157596  1 O  py         
-
- Vector    6  Occ=2.000000D+00  E=-4.739960D-01
-              MO Center=  4.0D-16,  4.8D-10,  4.3D-01, r^2= 1.2D+00
+    31      0.310623  2 C  py                 8      0.215866  1 O  py         
+    27      0.199093  2 C  py                35      0.173763  2 C  py         
+    12      0.157249  1 O  py                 4      0.146794  1 O  py         
+    48      0.128643  3 H  s                 51     -0.128643  4 H  s          
+    47      0.116149  3 H  s                 50     -0.116149  4 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-4.738914D-01
+              MO Center= -4.2D-15,  4.7D-10,  4.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.341893  1 O  pz                10      0.317219  1 O  s          
-    32     -0.254366  2 C  pz                 5      0.242634  1 O  pz         
-    13      0.217130  1 O  pz                 6      0.192378  1 O  s          
-    28     -0.175426  2 C  pz         
-
- Vector    7  Occ=2.000000D+00  E=-4.203681D-01
-              MO Center= -8.3D-16,  1.5D-12,  2.9D-01, r^2= 9.5D-01
+     9      0.341992  1 O  pz                10      0.317895  1 O  s          
+    32     -0.254285  2 C  pz                 5      0.242690  1 O  pz         
+    13      0.216866  1 O  pz                 6      0.192719  1 O  s          
+    28     -0.175345  2 C  pz                36     -0.124961  2 C  pz         
+    14      0.108712  1 O  s                 48      0.069142  3 H  s          
+
+ Vector    7  Occ=2.000000D+00  E=-4.202340D-01
+              MO Center=  2.7D-15,  1.5D-12,  2.9D-01, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.354875  1 O  px                11      0.295586  1 O  px         
-    30      0.245705  2 C  px                 3      0.241199  1 O  px         
-    26      0.156324  2 C  px                34      0.154608  2 C  px         
-
- Vector    8  Occ=2.000000D+00  E=-2.842736D-01
-              MO Center=  2.3D-18,  1.8D-10,  1.0D-01, r^2= 1.6D+00
+     7      0.354811  1 O  px                11      0.295390  1 O  px         
+    30      0.245857  2 C  px                 3      0.241143  1 O  px         
+    26      0.156413  2 C  px                34      0.154837  2 C  px         
+    43      0.068443  2 C  dxz               20     -0.041327  1 O  dxz        
+    15      0.032745  1 O  px         
+
+ Vector    8  Occ=2.000000D+00  E=-2.842641D-01
+              MO Center=  2.9D-17,  1.9D-10,  1.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.378638  1 O  py                12      0.371059  1 O  py         
-     4      0.262916  1 O  py                48     -0.176480  3 H  s          
-    51      0.176480  4 H  s          
-
- Vector    9  Occ=0.000000D+00  E=-6.366111D-02
-              MO Center=  2.1D-15, -6.7D-12, -3.0D-01, r^2= 2.0D+00
+     8      0.378830  1 O  py                12      0.371033  1 O  py         
+     4      0.263037  1 O  py                48     -0.176553  3 H  s          
+    51      0.176553  4 H  s                 49     -0.144643  3 H  s          
+    52      0.144643  4 H  s                 31     -0.129253  2 C  py         
+    45      0.116729  2 C  dyz               16      0.115267  1 O  py         
+
+ Vector    9  Occ=0.000000D+00  E=-6.364359D-02
+              MO Center= -1.6D-14, -6.6D-12, -3.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.559886  2 C  px                30      0.346399  2 C  px         
-    11     -0.338902  1 O  px                15     -0.303054  1 O  px         
-    38      0.283333  2 C  px                 7     -0.273395  1 O  px         
-    26      0.222182  2 C  px                 3     -0.189164  1 O  px         
-
- Vector   10  Occ=0.000000D+00  E= 1.738045D-02
-              MO Center=  1.4D-16,  2.5D-08, -2.4D-01, r^2= 8.6D+00
+    34      0.559839  2 C  px                30      0.346187  2 C  px         
+    11     -0.338974  1 O  px                15     -0.303105  1 O  px         
+    38      0.283593  2 C  px                 7     -0.273517  1 O  px         
+    26      0.222078  2 C  px                 3     -0.189252  1 O  px         
+    43     -0.066894  2 C  dxz        
+
+ Vector   10  Occ=0.000000D+00  E= 1.733458D-02
+              MO Center= -3.8D-14, -3.0D-10, -2.6D-01, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      2.282473  2 C  s                 14     -1.520283  1 O  s          
-    17      0.446557  1 O  pz                36      0.446603  2 C  pz         
-    40      0.321779  2 C  pz                29     -0.192439  2 C  s          
-    10     -0.160194  1 O  s          
-
- Vector   11  Occ=0.000000D+00  E= 3.850640D-02
-              MO Center= -5.0D-16, -8.5D-10, -1.0D+00, r^2= 9.3D+00
+    37      2.280442  2 C  s                 14     -1.513909  1 O  s          
+    17      0.444421  1 O  pz                36      0.446222  2 C  pz         
+    40      0.312943  2 C  pz                29     -0.193284  2 C  s          
+    10     -0.158364  1 O  s                 33      0.122307  2 C  s          
+    49     -0.117115  3 H  s                 52     -0.117115  4 H  s          
+
+ Vector   11  Occ=0.000000D+00  E= 3.843036D-02
+              MO Center= -4.2D-15, -2.7D-10, -1.0D+00, r^2= 9.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      1.398160  2 C  pz                14     -1.112363  1 O  s          
-    33      0.768108  2 C  s                 37      0.272684  2 C  s          
-    10     -0.236315  1 O  s                 17      0.194878  1 O  pz         
-
- Vector   12  Occ=0.000000D+00  E= 4.914443D-02
-              MO Center=  2.9D-17, -1.8D-08, -5.8D-01, r^2= 1.0D+01
+    40      1.401439  2 C  pz                14     -1.125071  1 O  s          
+    33      0.768532  2 C  s                 37      0.290616  2 C  s          
+    10     -0.237362  1 O  s                 17      0.195828  1 O  pz         
+    49      0.143274  3 H  s                 52      0.143274  4 H  s          
+    36      0.141882  2 C  pz                 6     -0.127288  1 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 4.905295D-02
+              MO Center=  8.1D-18,  6.5D-10, -5.8D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.484252  2 C  py                49     -0.397793  3 H  s          
-    52      0.397793  4 H  s                 16     -0.246453  1 O  py         
-    31     -0.187960  2 C  py                35     -0.166458  2 C  py         
-
- Vector   13  Occ=0.000000D+00  E= 6.599637D-02
-              MO Center= -4.5D-16, -2.3D-13, -5.4D-01, r^2= 9.2D+00
+    39      1.484174  2 C  py                49     -0.396564  3 H  s          
+    52      0.396564  4 H  s                 16     -0.247523  1 O  py         
+    31     -0.188110  2 C  py                35     -0.166697  2 C  py         
+    48      0.091491  3 H  s                 51     -0.091491  4 H  s          
+    27     -0.090417  2 C  py                12      0.051904  1 O  py         
+
+ Vector   13  Occ=0.000000D+00  E= 6.602522D-02
+              MO Center=  3.2D-14, -2.2D-13, -5.4D-01, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.203233  2 C  px                34     -0.443749  2 C  px         
-    30     -0.168797  2 C  px         
+    38      1.203847  2 C  px                34     -0.443634  2 C  px         
+    30     -0.168990  2 C  px                26     -0.128904  2 C  px         
+    11      0.077017  1 O  px                15     -0.048355  1 O  px         
 
- Vector   14  Occ=0.000000D+00  E= 1.440820D-01
-              MO Center= -2.1D-16, -6.3D-09, -1.3D+00, r^2= 5.4D+00
+ Vector   14  Occ=0.000000D+00  E= 1.438478D-01
+              MO Center=  1.5D-14, -2.7D-09, -1.3D+00, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49     -2.184271  3 H  s                 52     -2.184271  4 H  s          
-    33      2.009962  2 C  s                 37      1.763792  2 C  s          
-    40     -0.911533  2 C  pz                36     -0.856870  2 C  pz         
-    14      0.431870  1 O  s                 48     -0.236474  3 H  s          
-    51     -0.236474  4 H  s                 17      0.201636  1 O  pz         
-
- Vector   15  Occ=0.000000D+00  E= 1.668376D-01
-              MO Center=  1.6D-16,  2.8D-10,  1.2D+00, r^2= 5.5D+00
+    49     -2.186422  3 H  s                 52     -2.186422  4 H  s          
+    33      2.006307  2 C  s                 37      1.766492  2 C  s          
+    40     -0.909951  2 C  pz                36     -0.858109  2 C  pz         
+    14      0.433954  1 O  s                 48     -0.236626  3 H  s          
+    51     -0.236626  4 H  s                 17      0.195723  1 O  pz         
+
+ Vector   15  Occ=0.000000D+00  E= 1.671235D-01
+              MO Center=  1.1D-14, -7.6D-11,  1.2D+00, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.188747  1 O  pz                33      1.149506  2 C  s          
-    14     -1.093658  1 O  s                 49      0.839549  3 H  s          
-    52      0.839549  4 H  s                 37     -0.531728  2 C  s          
-    36      0.332743  2 C  pz                40     -0.273216  2 C  pz         
-    13     -0.264167  1 O  pz         
-
- Vector   16  Occ=0.000000D+00  E= 1.866717D-01
-              MO Center= -3.7D-17, -9.3D-11, -1.6D-01, r^2= 6.2D+00
+    17      2.188430  1 O  pz                33      1.151748  2 C  s          
+    14     -1.091506  1 O  s                 49      0.833284  3 H  s          
+    52      0.833284  4 H  s                 37     -0.525886  2 C  s          
+    36      0.327785  2 C  pz                40     -0.273339  2 C  pz         
+    13     -0.265736  1 O  pz                10     -0.104617  1 O  s          
+
+ Vector   16  Occ=0.000000D+00  E= 1.866281D-01
+              MO Center= -5.1D-17,  1.9D-09, -1.6D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      1.688064  3 H  s                 52     -1.688064  4 H  s          
-    16     -1.042984  1 O  py                35     -0.683909  2 C  py         
-    12      0.505515  1 O  py                39     -0.288679  2 C  py         
-    31     -0.190282  2 C  py                 8      0.151716  1 O  py         
-
- Vector   17  Occ=0.000000D+00  E= 2.062225D-01
-              MO Center=  1.5D-15, -1.8D-14,  4.8D-01, r^2= 7.0D+00
+    49      1.697210  3 H  s                 52     -1.697210  4 H  s          
+    16     -1.035307  1 O  py                35     -0.689887  2 C  py         
+    12      0.505003  1 O  py                39     -0.298225  2 C  py         
+    31     -0.190880  2 C  py                 8      0.151645  1 O  py         
+     4      0.134161  1 O  py                27     -0.115580  2 C  py         
+
+ Vector   17  Occ=0.000000D+00  E= 2.063904D-01
+              MO Center=  1.4D-14, -1.5D-14,  4.9D-01, r^2= 7.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.939241  1 O  px                38     -1.061897  2 C  px         
-    11     -0.533581  1 O  px                34     -0.209945  2 C  px         
+    15      1.939267  1 O  px                38     -1.061123  2 C  px         
+    11     -0.533636  1 O  px                34     -0.210166  2 C  px         
+     7     -0.145711  1 O  px                 3     -0.135029  1 O  px         
+    30      0.095087  2 C  px         
 
- Vector   18  Occ=0.000000D+00  E= 2.252057D-01
-              MO Center=  5.2D-17,  3.8D-08, -2.2D-01, r^2= 8.8D+00
+ Vector   18  Occ=0.000000D+00  E= 2.251983D-01
+              MO Center=  6.4D-17,  1.2D-09, -2.2D-01, r^2= 8.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49     -2.180998  3 H  s                 52      2.180998  4 H  s          
-    39      2.087488  2 C  py                16     -1.890053  1 O  py         
-    35      1.503645  2 C  py                31      0.206929  2 C  py         
-    48     -0.189494  3 H  s                 51      0.189494  4 H  s          
-    27      0.165146  2 C  py         
-
- Vector   19  Occ=0.000000D+00  E= 2.583569D-01
-              MO Center= -2.6D-15, -3.4D-08,  5.8D-01, r^2= 7.3D+00
+    49     -2.173947  3 H  s                 52      2.173947  4 H  s          
+    39      2.086089  2 C  py                16     -1.894094  1 O  py         
+    35      1.500506  2 C  py                31      0.206384  2 C  py         
+    48     -0.189582  3 H  s                 51      0.189583  4 H  s          
+    27      0.164750  2 C  py                12      0.143168  1 O  py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.584875D-01
+              MO Center=  3.7D-15,  2.9D-11,  5.8D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.608139  1 O  s                 37     -2.983827  2 C  s          
+    40     -1.622085  2 C  pz                10     -1.560599  1 O  s          
+    33     -1.369207  2 C  s                 17     -0.781764  1 O  pz         
+     6     -0.199214  1 O  s                 49      0.130593  3 H  s          
+    52      0.130593  4 H  s                 32      0.129484  2 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.353965D-01
+              MO Center= -4.6D-15, -8.5D-11, -8.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.169342  1 O  s                 33     -3.850559  2 C  s          
+    36     -3.242026  2 C  pz                37     -1.853871  2 C  s          
+    17     -1.779428  1 O  pz                10      1.433990  1 O  s          
+    13     -1.094374  1 O  pz                48     -0.315786  3 H  s          
+    51     -0.315786  4 H  s                 29     -0.243431  2 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 4.639421D-01
+              MO Center= -7.5D-15, -9.4D-09, -9.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      2.872460  1 O  s                 33     -2.533888  2 C  s          
+    49     -2.060450  3 H  s                 52     -2.060450  4 H  s          
+    48      1.297183  3 H  s                 51      1.297183  4 H  s          
+    40     -0.949846  2 C  pz                17     -0.922446  1 O  pz         
+    37      0.860430  2 C  s                 36     -0.660075  2 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.777727D-01
+              MO Center= -2.1D-17,  8.7D-09, -4.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.821661  2 C  py                48     -1.403876  3 H  s          
+    51      1.403876  4 H  s                 49      1.031238  3 H  s          
+    52     -1.031238  4 H  s                 39     -0.784402  2 C  py         
+    12     -0.426971  1 O  py                16     -0.154295  1 O  py         
+     8     -0.133538  1 O  py                31      0.104712  2 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 5.118984D-01
+              MO Center= -6.6D-15, -5.9D-13, -5.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.726307  2 C  px                30     -0.907089  2 C  px         
+    38     -0.645483  2 C  px                26     -0.254252  2 C  px         
+    11     -0.170433  1 O  px                15     -0.165389  1 O  px         
+    43     -0.057208  2 C  dxz                7      0.050583  1 O  px         
+    20      0.029492  1 O  dxz        
+
+ Vector   24  Occ=0.000000D+00  E= 6.109437D-01
+              MO Center=  9.2D-16, -4.5D-09, -8.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      5.614323  1 O  s                 37     -2.986139  2 C  s          
-    40     -1.622422  2 C  pz                10     -1.558808  1 O  s          
-    33     -1.374473  2 C  s                 17     -0.784527  1 O  pz         
-     6     -0.199220  1 O  s          
+    33      3.437519  2 C  s                 49     -1.730840  3 H  s          
+    52     -1.730840  4 H  s                 36     -1.018845  2 C  pz         
+    37      1.006606  2 C  s                 32      0.993708  2 C  pz         
+    29     -0.744844  2 C  s                 14     -0.681077  1 O  s          
+    13      0.675794  1 O  pz                10     -0.343576  1 O  s          
+
+ Vector   25  Occ=0.000000D+00  E= 6.287966D-01
+              MO Center= -7.4D-17,  5.4D-09, -6.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      3.256119  2 C  py                49     -2.754037  3 H  s          
+    52      2.754037  4 H  s                 39      1.049077  2 C  py         
+    31     -1.034417  2 C  py                16     -1.004134  1 O  py         
+    12     -0.303534  1 O  py                27     -0.268822  2 C  py         
+    48      0.147564  3 H  s                 51     -0.147564  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 7.591736D-01
+              MO Center=  5.4D-15,  8.4D-11,  2.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      6.274208  2 C  s                 14     -4.234304  1 O  s          
+    17      2.187404  1 O  pz                29     -1.919418  2 C  s          
+    36      1.904386  2 C  pz                37      1.000960  2 C  s          
+    10     -0.721872  1 O  s                 32     -0.552077  2 C  pz         
+    44     -0.324450  2 C  dyy               41     -0.285065  2 C  dxx        
+
+ Vector   27  Occ=0.000000D+00  E= 9.973720D-01
+              MO Center=  8.1D-15,  1.6D-12,  7.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.166243  2 C  s                 14     -2.975003  1 O  s          
+    13      2.928526  1 O  pz                10     -2.371817  1 O  s          
+    36      2.097463  2 C  pz                 9     -0.673706  1 O  pz         
+    37      0.648698  2 C  s                 32      0.404027  2 C  pz         
+    46      0.385748  2 C  dzz                6      0.263635  1 O  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.043263D+00
+              MO Center= -5.0D-15,  2.4D-12,  6.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.870656  1 O  px                15     -1.201774  1 O  px         
+     7     -0.855277  1 O  px                38      0.495544  2 C  px         
+     3     -0.262251  1 O  px                30     -0.159269  2 C  px         
+    34     -0.156519  2 C  px                20      0.040373  1 O  dxz        
 
- Vector   20  Occ=0.000000D+00  E= 3.356008D-01
-              MO Center=  3.3D-15, -2.0D-09, -8.5D-01, r^2= 4.4D+00
+ Vector   29  Occ=0.000000D+00  E= 1.067913D+00
+              MO Center=  2.4D-16, -1.1D-11,  7.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      5.167139  1 O  s                 33     -3.852408  2 C  s          
-    36     -3.242151  2 C  pz                37     -1.850755  2 C  s          
-    17     -1.778090  1 O  pz                10      1.435935  1 O  s          
-    13     -1.095555  1 O  pz                48     -0.314413  3 H  s          
-    51     -0.314413  4 H  s                 29     -0.243320  2 C  s          
+    12      1.992432  1 O  py                16     -1.210225  1 O  py         
+     8     -0.822532  1 O  py                39      0.605094  2 C  py         
+    35     -0.355641  2 C  py                45     -0.310230  2 C  dyz        
+     4     -0.242502  1 O  py                48      0.209213  3 H  s          
+    51     -0.209213  4 H  s                 31     -0.201584  2 C  py         
+
+ Vector   30  Occ=0.000000D+00  E= 1.213061D+00
+              MO Center=  3.5D-17,  2.2D-12, -5.1D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.715814  2 C  dxy               19      0.127636  1 O  dxy        
 
- Vector   21  Occ=0.000000D+00  E= 4.640556D-01
-              MO Center= -6.6D-15, -2.2D-08, -9.7D-01, r^2= 4.4D+00
+ Vector   31  Occ=0.000000D+00  E= 1.328925D+00
+              MO Center= -6.6D-15,  2.1D-10,  6.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.543924  1 O  s                 14     -3.127637  1 O  s          
+     6     -1.605435  1 O  s                 37      1.344392  2 C  s          
+    40      0.803109  2 C  pz                36     -0.726532  2 C  pz         
+    32     -0.463878  2 C  pz                13     -0.461495  1 O  pz         
+    33     -0.456483  2 C  s                 29     -0.390988  2 C  s          
+
+ Vector   32  Occ=0.000000D+00  E= 1.355141D+00
+              MO Center=  1.2D-15, -2.5D-12, -3.6D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.776229  2 C  dxz               11     -0.541799  1 O  px         
+    34      0.300437  2 C  px                20     -0.245313  1 O  dxz        
+    15      0.194916  1 O  px                38     -0.128865  2 C  px         
+     7     -0.063175  1 O  px                 3     -0.055029  1 O  px         
+    30     -0.038030  2 C  px         
+
+ Vector   33  Occ=0.000000D+00  E= 1.485926D+00
+              MO Center=  3.2D-15, -2.8D-09, -6.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.028705  2 C  s                 48     -1.257075  3 H  s          
+    51     -1.257075  4 H  s                 44      0.970997  2 C  dyy        
+    10     -0.957456  1 O  s                 41     -0.934073  2 C  dxx        
+    49      0.556916  3 H  s                 52      0.556916  4 H  s          
+    13      0.510711  1 O  pz                14     -0.504563  1 O  s          
+
+ Vector   34  Occ=0.000000D+00  E= 1.529681D+00
+              MO Center=  1.5D-16,  8.9D-10, -5.4D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      2.866550  1 O  s                 33     -2.531295  2 C  s          
-    49     -2.059376  3 H  s                 52     -2.059376  4 H  s          
-    48      1.297444  3 H  s                 51      1.297444  4 H  s          
-    40     -0.949610  2 C  pz                17     -0.920217  1 O  pz         
-    37      0.862099  2 C  s                 36     -0.656310  2 C  pz         
+    45      1.901038  2 C  dyz               48      1.483362  3 H  s          
+    51     -1.483362  4 H  s                 35     -1.014266  2 C  py         
+    49     -0.680658  3 H  s                 52      0.680658  4 H  s          
+    39      0.331550  2 C  py                31     -0.242668  2 C  py         
+    47     -0.231906  3 H  s                 50      0.231906  4 H  s          
+
+ Vector   35  Occ=0.000000D+00  E= 1.900795D+00
+              MO Center=  4.0D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.713944  2 C  s                 14     -1.887551  1 O  s          
+    36      1.642192  2 C  pz                46      1.206145  2 C  dzz        
+    10     -1.057977  1 O  s                 17      0.816382  1 O  pz         
+    41     -0.780592  2 C  dxx               44     -0.683341  2 C  dyy        
+     9      0.618063  1 O  pz                37      0.538771  2 C  s          
+
+ Vector   36  Occ=0.000000D+00  E= 2.304657D+00
+              MO Center=  3.7D-16,  2.6D-08, -1.0D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.614090  3 H  s                 51      1.614090  4 H  s          
+    49     -1.526384  3 H  s                 52     -1.526384  4 H  s          
+    47     -0.976338  3 H  s                 50     -0.976338  4 H  s          
+    37      0.795780  2 C  s                 32      0.781065  2 C  pz         
+    14      0.492429  1 O  s                 28     -0.484025  2 C  pz         
+
+ Vector   37  Occ=0.000000D+00  E= 2.348012D+00
+              MO Center= -2.4D-18, -2.5D-08, -7.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.482287  3 H  s                 52     -1.482287  4 H  s          
+    48     -1.321451  3 H  s                 51      1.321452  4 H  s          
+    31      1.001064  2 C  py                47      0.834994  3 H  s          
+    50     -0.834994  4 H  s                 27     -0.726686  2 C  py         
+    35     -0.675667  2 C  py                39     -0.603091  2 C  py         
+
+ Vector   38  Occ=0.000000D+00  E= 2.593602D+00
+              MO Center=  7.7D-15,  9.8D-13, -4.7D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.467387  2 C  px                26     -1.263290  2 C  px         
+    34     -0.884739  2 C  px                20     -0.432789  1 O  dxz        
+    43     -0.239919  2 C  dxz               38      0.218081  2 C  px         
+    15      0.109644  1 O  px                11      0.062330  1 O  px         
+     7     -0.039798  1 O  px                 3     -0.025714  1 O  px         
+
+ Vector   39  Occ=0.000000D+00  E= 2.821276D+00
+              MO Center=  9.0D-16,  1.7D-12,  6.5D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.734516  1 O  dxy               42     -0.284287  2 C  dxy        
 
- Vector   22  Occ=0.000000D+00  E= 4.778958D-01
-              MO Center= -2.4D-17,  1.9D-08, -4.1D-01, r^2= 4.0D+00
+ Vector   40  Occ=0.000000D+00  E= 2.825135D+00
+              MO Center= -2.3D-15, -2.8D-11,  4.9D-01, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.256431  2 C  s                 21     -0.831576  1 O  dyy        
+    18      0.800100  1 O  dxx               41     -0.605370  2 C  dxx        
+    14     -0.483299  1 O  s                 29      0.425749  2 C  s          
+    32      0.391843  2 C  pz                28     -0.288577  2 C  pz         
+    46     -0.277337  2 C  dzz               44     -0.268322  2 C  dyy        
+
+ Vector   41  Occ=0.000000D+00  E= 3.018681D+00
+              MO Center= -3.0D-15,  3.2D-09, -6.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.268748  2 C  s                 44     -1.571615  2 C  dyy        
+    14     -1.545120  1 O  s                 29      1.439498  2 C  s          
+    46     -1.343622  2 C  dzz               41     -1.234568  2 C  dxx        
+    17      0.668737  1 O  pz                47      0.527848  3 H  s          
+    50      0.527848  4 H  s                 25     -0.516939  2 C  s          
+
+ Vector   42  Occ=0.000000D+00  E= 3.076355D+00
+              MO Center= -1.1D-15, -2.4D-09, -7.0D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.581903  2 C  py                35     -1.359481  2 C  py         
+    27     -1.151158  2 C  py                47     -0.765599  3 H  s          
+    50      0.765599  4 H  s                 48      0.629825  3 H  s          
+    51     -0.629825  4 H  s                 45     -0.561924  2 C  dyz        
+    16      0.320628  1 O  py                49      0.321744  3 H  s          
+
+ Vector   43  Occ=0.000000D+00  E= 3.237856D+00
+              MO Center=  1.0D-14, -3.8D-10, -5.4D-02, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.822675  2 C  py                48     -1.403796  3 H  s          
-    51      1.403796  4 H  s                 49      1.030360  3 H  s          
-    52     -1.030360  4 H  s                 39     -0.783902  2 C  py         
-    12     -0.426766  1 O  py                16     -0.154835  1 O  py         
+    32      1.857409  2 C  pz                33     -1.738104  2 C  s          
+    14      1.532860  1 O  s                 46      1.428005  2 C  dzz        
+    28     -1.125085  2 C  pz                36     -0.882245  2 C  pz         
+    29     -0.820524  2 C  s                 41      0.710645  2 C  dxx        
+     9      0.683622  1 O  pz                17     -0.612186  1 O  pz         
+
+ Vector   44  Occ=0.000000D+00  E= 3.309450D+00
+              MO Center= -1.4D-14,  1.9D-12,  4.9D-01, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.827805  1 O  dxz               43      0.944795  2 C  dxz        
+    30      0.732328  2 C  px                11     -0.419051  1 O  px         
+    26     -0.410713  2 C  px                15      0.171419  1 O  px         
+    34     -0.170546  2 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 5.118898D-01
-              MO Center=  6.3D-16, -6.0D-13, -5.6D-01, r^2= 3.6D+00
+ Vector   45  Occ=0.000000D+00  E= 3.364104D+00
+              MO Center= -1.0D-17,  4.8D-10,  4.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.822829  1 O  dyz               45      1.185472  2 C  dyz        
+    31      0.482493  2 C  py                12     -0.449168  1 O  py         
+    49      0.343583  3 H  s                 52     -0.343583  4 H  s          
+    47      0.333169  3 H  s                 50     -0.333169  4 H  s          
+    48     -0.327347  3 H  s                 51      0.327347  4 H  s          
+
+ Vector   46  Occ=0.000000D+00  E= 3.769190D+00
+              MO Center= -1.2D-15,  1.5D-10,  6.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.609801  1 O  s                 32     -2.025375  2 C  pz         
+    13     -1.817143  1 O  pz                46     -1.363677  2 C  dzz        
+    33     -1.246329  2 C  s                 23      1.207049  1 O  dzz        
+    21     -0.633759  1 O  dyy               18     -0.585342  1 O  dxx        
+    29     -0.572865  2 C  s                 28      0.450552  2 C  pz         
+
+ Vector   47  Occ=0.000000D+00  E= 4.953918D+00
+              MO Center=  1.5D-16, -8.2D-13,  6.6D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.558723  1 O  px                 3     -1.278679  1 O  px         
+    11     -0.922149  1 O  px                15      0.442975  1 O  px         
+    38     -0.194939  2 C  px                43     -0.147568  2 C  dxz        
+    34      0.117748  2 C  px                30     -0.061513  2 C  px         
+    20     -0.047257  1 O  dxz               26      0.036288  2 C  px         
+
+ Vector   48  Occ=0.000000D+00  E= 5.002481D+00
+              MO Center=  2.4D-16, -1.1D-11,  6.5D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.583064  1 O  py                 4     -1.279048  1 O  py         
+    12     -0.972378  1 O  py                16      0.392197  1 O  py         
+    35      0.342982  2 C  py                45     -0.292915  2 C  dyz        
+    39     -0.180371  2 C  py                48     -0.138942  3 H  s          
+    51      0.138942  4 H  s                 22     -0.069448  1 O  dyz        
+
+ Vector   49  Occ=0.000000D+00  E= 5.548574D+00
+              MO Center= -9.3D-16, -2.1D-11,  7.5D-01, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.983692  1 O  pz                10     -1.954898  1 O  s          
+    14      1.431790  1 O  s                 32      1.227274  2 C  pz         
+     5     -1.186689  1 O  pz                46      0.968815  2 C  dzz        
+     6     -0.955357  1 O  s                 21      0.758696  1 O  dyy        
+    18      0.743042  1 O  dxx               37     -0.535078  2 C  s          
+
+ Vector   50  Occ=0.000000D+00  E= 6.384229D+00
+              MO Center=  1.7D-15,  4.6D-11,  4.2D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.227347  1 O  s                 23     -1.899003  1 O  dzz        
+    18     -1.386522  1 O  dxx               21     -1.373976  1 O  dyy        
+     9      1.148885  1 O  pz                10      1.004409  1 O  s          
+    32      0.994519  2 C  pz                46      0.854741  2 C  dzz        
+     2     -0.639226  1 O  s                 14     -0.586044  1 O  s          
+
+ Vector   51  Occ=0.000000D+00  E= 2.637788D+01
+              MO Center= -3.0D-17,  4.7D-13, -5.2D-01, r^2= 1.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.572853  2 C  s                 24     -2.112682  2 C  s          
+    33     -1.152177  2 C  s                 29     -1.087339  2 C  s          
+    46      0.668561  2 C  dzz               44      0.665004  2 C  dyy        
+    41      0.646976  2 C  dxx               14      0.608581  1 O  s          
+    17     -0.262207  1 O  pz                37     -0.176994  2 C  s          
+
+ Vector   52  Occ=0.000000D+00  E= 5.530057D+01
+              MO Center=  2.7D-18,  1.2D-13,  6.7D-01, r^2= 7.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.726289  2 C  px                30     -0.907082  2 C  px         
-    38     -0.645383  2 C  px                26     -0.254242  2 C  px         
-    11     -0.170261  1 O  px                15     -0.165471  1 O  px         
+     2      2.716921  1 O  s                  1     -2.322195  1 O  s          
+     6     -1.092194  1 O  s                 23      0.614100  1 O  dzz        
+    18      0.568347  1 O  dxx               21      0.567123  1 O  dyy        
+    10     -0.467876  1 O  s                 14      0.277263  1 O  s          
+    37     -0.125635  2 C  s                 32     -0.105664  2 C  pz         
 
 
  center of mass
@@ -1542,18 +2208,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000     -8.000000     -8.000000     16.000000
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.341711     -0.670853     -0.670853     -0.000004
+     1   0 0 1     -1.337484     -0.668740     -0.668740     -0.000004
 
-     2   2 0 0     -8.722912     -4.361456     -4.361456      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   2 0 0     -8.723205     -4.361602     -4.361602      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -8.532923     -7.401966     -7.401966      6.271009
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -9.148136    -18.483236    -18.483236     27.818335
+     2   0 2 0     -8.534906     -7.402958     -7.402958      6.271009
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -9.149886    -18.484111    -18.484111     27.818335
 
 
  Parallel integral file used      11 records with       0 large values
@@ -1564,18 +2230,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
             General Information
             -------------------
-           No. of orbitals :   104
-            Alpha orbitals :    52
-             Beta orbitals :    52
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :    52
+           No. of orbitals :     104
+            Alpha orbitals :      52
+             Beta orbitals :      52
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      52
         Use of symmetry is : off
       Symmetry adaption is : off
-         Schwarz screening : 0.10D-07
+         Schwarz screening :  0.10D-07
 
               XC Information
               --------------
@@ -1590,17 +2256,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
              -----------------
           Calculation type : TDDFT             
          Wavefunction type : Restricted singlets
-          No. of electrons :    16
-           Alpha electrons :     8
-            Beta electrons :     8
-              No. of roots :    10
-          Max subspacesize :  6000
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :      16
+           Alpha electrons :       8
+            Beta electrons :       8
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
+        Davidson threshold :  0.10D-03
 
  solvent parameters
  solvname_short: methanol
@@ -1652,15 +2318,15 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
     1    1    8    9 a        -0.284    -0.064     6.003
-    2    1    8   10 a        -0.284     0.017     8.208
-    3    1    8   11 a        -0.284     0.039     8.783
-    4    1    8   12 a        -0.284     0.049     9.073
-    5    1    8   13 a        -0.284     0.066     9.531
-    6    1    7    9 a        -0.420    -0.064     9.706
-    7    1    6    9 a        -0.474    -0.064    11.166
-    8    1    8   14 a        -0.284     0.144    11.656
-    9    1    7   10 a        -0.420     0.017    11.912
-   10    1    5    9 a        -0.506    -0.064    12.029
+    2    1    8   10 a        -0.284     0.017     8.207
+    3    1    8   11 a        -0.284     0.038     8.781
+    4    1    8   12 a        -0.284     0.049     9.070
+    5    1    8   13 a        -0.284     0.066     9.532
+    6    1    7    9 a        -0.420    -0.064     9.703
+    7    1    6    9 a        -0.474    -0.064    11.163
+    8    1    8   14 a        -0.284     0.144    11.650
+    9    1    7   10 a        -0.420     0.017    11.907
+   10    1    5    9 a        -0.506    -0.064    12.032
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -1668,133 +2334,164 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.59E+00   0.10+100        7.2
-    2     30       0     0.13E+00   0.48E-01       13.5
-    3     50       0     0.32E-01   0.86E-02       13.6
-    4     70       2     0.12E-01   0.47E-03       13.6
-    5     86       4     0.46E-02   0.61E-04       11.1
-    6     98       6     0.17E-02   0.66E-05        8.7
-    7    106       9     0.47E-03   0.71E-06        6.4
-    8    108       9     0.14E-03   0.50E-07        2.7
-    9    110      10     0.88E-04   0.36E-08        2.7
+    1     10       0     0.59E+00   0.10+100        4.6
+    2     30       0     0.13E+00   0.48E-01        8.2
+    3     50       0     0.32E-01   0.86E-02        8.6
+    4     70       2     0.12E-01   0.47E-03        8.1
+    5     86       4     0.46E-02   0.61E-04        6.0
+    6     98       6     0.17E-02   0.66E-05        4.9
+    7    106       9     0.47E-03   0.71E-06        3.8
+    8    108       9     0.14E-03   0.49E-07        2.4
+    9    110      10     0.86E-04   0.36E-08        2.3
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
 
-  Ground state a        -114.542685938678 a.u.
+  Ground state a        -114.542586360690 a.u.
 
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.148965138 a.u.                4.0535 eV 
+  Root   1 singlet a              0.148963871 a.u.                4.0535 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.66571  XZ  0.00000
+     Transition Moments    X  0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.66540  XZ  0.00000
      Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000078
+     Magnetic Dipole                               0.0000019685
+     Total Oscillator Strength                     0.0000019763
 
-     Occ.    8  a   ---  Virt.    9  a    0.99802 X
-     Occ.    8  a   ---  Virt.   13  a   -0.05283 X
+     Occ.    8  a   ---  Virt.    9  a    0.99801 X
+     Occ.    8  a   ---  Virt.   13  a   -0.05291 X
   ----------------------------------------------------------------------------
-  Root   2 singlet a              0.260549004 a.u.                7.0899 eV 
+  Root   2 singlet a              0.260524728 a.u.                7.0892 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.12760   Z  0.00000
+     Transition Moments    X -0.00000   Y -0.13111   Z -0.00000
      Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  1.69036  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00283
-
-     Occ.    8  a   ---  Virt.   10  a   -0.99311 X
-     Occ.    8  a   ---  Virt.   11  a   -0.10636 X
+     Transition Moments   YY  0.00000  YZ  1.69513  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0029856006
+     Electric Quadrupole                           0.0000002706
+     Magnetic Dipole                               0.0000010687
+     Total Oscillator Strength                     0.0029869399
+
+     Occ.    8  a   ---  Virt.   10  a   -0.99296 X
+     Occ.    8  a   ---  Virt.   11  a   -0.10776 X
   ----------------------------------------------------------------------------
-  Root   3 singlet a              0.285506814 a.u.                7.7690 eV 
+  Root   3 singlet a              0.285391882 a.u.                7.7659 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.54173   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -0.82640  ZZ  0.00000
-     Dipole Oscillator Strength                         0.05586
-
-     Occ.    8  a   ---  Virt.   10  a    0.10697 X
-     Occ.    8  a   ---  Virt.   11  a   -0.99346 X
+     Transition Moments    X -0.00000   Y -0.54076   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.81830  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0556357175
+     Electric Quadrupole                           0.0000000829
+     Magnetic Dipole                               0.0000002857
+     Total Oscillator Strength                     0.0556360860
+
+     Occ.    8  a   ---  Virt.   10  a   -0.10838 X
+     Occ.    8  a   ---  Virt.   11  a    0.99331 X
   ----------------------------------------------------------------------------
-  Root   4 singlet a              0.296140183 a.u.                8.0584 eV 
+  Root   4 singlet a              0.296045679 a.u.                8.0558 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.52373
-     Transition Moments   XX -0.14309  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.91913  YZ  0.00000  ZZ -0.51201
-     Dipole Oscillator Strength                         0.05415
-
-     Occ.    8  a   ---  Virt.   12  a   -0.99803 X
+     Transition Moments    X  0.00000   Y -0.00000   Z  0.52346
+     Transition Moments   XX -0.14283  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.92098  YZ  0.00000  ZZ -0.51416
+     Dipole Oscillator Strength                    0.0540806315
+     Electric Quadrupole                           0.0000000209
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0540806524
+
+     Occ.    8  a   ---  Virt.   12  a   -0.99805 X
   ----------------------------------------------------------------------------
-  Root   5 singlet a              0.310081423 a.u.                8.4377 eV 
+  Root   5 singlet a              0.310106126 a.u.                8.4384 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.15080  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.    8  a   ---  Virt.    9  a    0.05170 X
-     Occ.    8  a   ---  Virt.   13  a    0.99760 X
+     Transition Moments   XX -0.00000  XY -0.15130  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000036
+     Magnetic Dipole                               0.0000000072
+     Total Oscillator Strength                     0.0000000108
+
+     Occ.    8  a   ---  Virt.    9  a   -0.05179 X
+     Occ.    8  a   ---  Virt.   13  a   -0.99760 X
   ----------------------------------------------------------------------------
-  Root   6 singlet a              0.343072912 a.u.                9.3355 eV 
+  Root   6 singlet a              0.342994813 a.u.                9.3334 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.03505   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -1.14186
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00028
+     Transition Moments    X  0.03558   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  1.14126
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0002895068
+     Electric Quadrupole                           0.0000002799
+     Magnetic Dipole                               0.0000073030
+     Total Oscillator Strength                     0.0002970896
 
-     Occ.    6  a   ---  Virt.    9  a   -0.99618 X
-     Occ.    6  a   ---  Virt.   13  a    0.05075 X
+     Occ.    6  a   ---  Virt.    9  a    0.99618 X
+     Occ.    6  a   ---  Virt.   13  a   -0.05081 X
   ----------------------------------------------------------------------------
-  Root   7 singlet a              0.356461602 a.u.                9.6998 eV 
+  Root   7 singlet a              0.356347567 a.u.                9.6967 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.77263
-     Transition Moments   XX  0.62434  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.27891  YZ  0.00000  ZZ -0.84172
-     Dipole Oscillator Strength                         0.14186
-
-     Occ.    4  a   ---  Virt.   10  a   -0.05962 X
-     Occ.    5  a   ---  Virt.   12  a   -0.05861 X
-     Occ.    5  a   ---  Virt.   16  a   -0.07211 X
-     Occ.    6  a   ---  Virt.   20  a    0.07349 X
-     Occ.    7  a   ---  Virt.    9  a   -0.93756 X
-     Occ.    7  a   ---  Virt.    9  a    0.09420 Y
-     Occ.    7  a   ---  Virt.   13  a   -0.06022 X
-     Occ.    8  a   ---  Virt.   16  a   -0.30047 X
-     Occ.    8  a   ---  Virt.   22  a    0.08217 X
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.77249
+     Transition Moments   XX  0.62566  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.27825  YZ -0.00000  ZZ -0.84072
+     Dipole Oscillator Strength                    0.1417656194
+     Electric Quadrupole                           0.0000001319
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1417657513
+
+     Occ.    4  a   ---  Virt.   10  a   -0.05964 X
+     Occ.    5  a   ---  Virt.   12  a   -0.05869 X
+     Occ.    5  a   ---  Virt.   16  a   -0.07212 X
+     Occ.    6  a   ---  Virt.   20  a    0.07341 X
+     Occ.    7  a   ---  Virt.    9  a   -0.93749 X
+     Occ.    7  a   ---  Virt.    9  a    0.09422 Y
+     Occ.    7  a   ---  Virt.   13  a   -0.06039 X
+     Occ.    8  a   ---  Virt.   16  a   -0.30082 X
+     Occ.    8  a   ---  Virt.   22  a    0.08218 X
   ----------------------------------------------------------------------------
-  Root   8 singlet a              0.368819328 a.u.               10.0361 eV 
+  Root   8 singlet a              0.368936349 a.u.               10.0393 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.60320  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.    5  a   ---  Virt.    9  a    0.99600 X
-     Occ.    5  a   ---  Virt.   13  a   -0.06208 X
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.60380  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000975
+     Magnetic Dipole                               0.0000012919
+     Total Oscillator Strength                     0.0000013894
+
+     Occ.    5  a   ---  Virt.    9  a    0.99599 X
+     Occ.    5  a   ---  Virt.   13  a   -0.06214 X
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.394686026 a.u.               10.7400 eV 
+  Root   9 singlet a              0.394546053 a.u.               10.7361 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.61387   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  1.08569  ZZ  0.00000
-     Dipole Oscillator Strength                         0.09915
-
-     Occ.    8  a   ---  Virt.   14  a    0.92984 X
-     Occ.    8  a   ---  Virt.   15  a    0.35980 X
+     Transition Moments    X  0.00000   Y -0.62039   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  1.11779  ZZ -0.00000
+     Dipole Oscillator Strength                    0.1012371118
+     Electric Quadrupole                           0.0000004086
+     Magnetic Dipole                               0.0000039206
+     Total Oscillator Strength                     0.1012414410
+
+     Occ.    8  a   ---  Virt.   14  a    0.93651 X
+     Occ.    8  a   ---  Virt.   15  a    0.34207 X
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.397094319 a.u.               10.8055 eV 
+  Root  10 singlet a              0.396935001 a.u.               10.8012 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.53776   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.12686
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.07656
+     Transition Moments    X  0.53690   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.12151
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0762807267
+     Electric Quadrupole                           0.0000000049
+     Magnetic Dipole                               0.0000000009
+     Total Oscillator Strength                     0.0762807325
 
-     Occ.    7  a   ---  Virt.   10  a   -0.99544 X
-     Occ.    7  a   ---  Virt.   11  a   -0.07839 X
+     Occ.    7  a   ---  Virt.   10  a   -0.99536 X
+     Occ.    7  a   ---  Virt.   11  a   -0.07942 X
 
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -114.542685938678
-        Excitation energy =      0.148965137698
-     Excited state energy =   -114.393720800981
+      Ground state energy =   -114.542586360690
+        Excitation energy =      0.148963870818
+     Excited state energy =   -114.393622489871
 
+  stored tddft:energy   -114.39362248987135     
  fn_civecs: ./H2COMetnl_VEMExcSSP_TDB3LYP.civecs_singlet                                                                                                                                                                                                                   
 
   CI vectors are stored in ./H2COMetnl_VEMExcSSP_TDB3LYP.ci
@@ -1846,9 +2543,10 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Number of Singlet roots   1
  Singlet roots    1
 
- Start at time  cpu:      198.4s  wall:      248.5s
+ Start at time  cpu:      129.4s  wall:      129.4s
 
-TDDFT Energy Check(  1) =       0.14896513770329
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.14896387083048
 
 
 Iterative solution of linear equations
@@ -1857,18 +2555,36 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time    260.4
+        Start time    138.6
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    6.62D-01     262.7
-     2      2    2.05D-02     265.0
-     3      3    4.84D-03     267.2
-     4      4    5.29D-04     269.3
-     5      5    1.01D-04     271.5
-     6      6    8.28D-06     273.6
-     Dipole Moment    X  0.00000   Y  0.00000   Z -0.97817
+     1      1    6.63D-01     140.7
+     2      2    2.05D-02     142.9
+     3      3    4.84D-03     144.9
+     4      4    5.30D-04     147.0
+     5      5    1.01D-04     149.1
+     6      6    8.31D-06     151.0
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0     -0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -0.973678
+
+     2   2 0 0    -10.555425
+     2   1 1 0     -0.000000
+     2   1 0 1      0.000000
+     2   0 2 0     -7.438278
+     2   0 1 1     -0.000000
+     2   0 0 2     -9.001823
+
 
      No. of electrons (tr(P*S)):     0.1600000E+02
 
@@ -1881,18 +2597,18 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #2
- (1)          GS equilibrium total free energy =      -114.5504171786
- (2)               GS polarization free energy =        -0.0132774342 (   -0.3613 eV)
- (3)                 GSRF ES total free energy =      -114.3956240566
- (4)          GSRF ES polarization free energy =        -0.0053609508 (   -0.1459 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.1547931220 (    4.2121 eV)
- (6)                  VEM ES total free energy =      -114.3993310330
- (7)           VEM ES polarization free energy =        -0.0074819588 (   -0.2036 eV)
- (8)        fast polarization component of (7) =        -0.0045193526 (   -0.1230 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0021210079 (   -0.0577 eV)
- (10) VEM vertical excitation energy (6) - (1) =         0.1510861456 (    4.1113 eV)
-
- TDDFT Gradient time  cpu:       33.1s  wall:       40.6s
+ (1)          GS equilibrium total free energy =      -114.5502993374
+ (2)               GS polarization free energy =        -0.0130834381 (   -0.3560 eV)
+ (3)                 GSRF ES total free energy =      -114.3955932562
+ (4)          GSRF ES polarization free energy =        -0.0052479815 (   -0.1428 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1547060813 (    4.2098 eV)
+ (6)                  VEM ES total free energy =      -114.3992503171
+ (7)           VEM ES polarization free energy =        -0.0073331310 (   -0.1995 eV)
+ (8)        fast polarization component of (7) =        -0.0044329548 (   -0.1206 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0020851495 (   -0.0567 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.1510490204 (    4.1103 eV)
+
+ TDDFT Gradient time  cpu:       30.6s  wall:       30.6s
 
                                  NWChem DFT Module
                                  -----------------
@@ -1927,23 +2643,10 @@ Iterative solution of linear equations
           ---------------
           -cosmo- solvent
           ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  32.61
- charge screening approach     =   2
  screen = (eps-1)/(eps    )    =   0.96934
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.000
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.520
-    2  6.000  1.850
-    3  1.000  1.200
-    4  1.000  1.200
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -1964,6 +2667,18 @@ Iterative solution of linear equations
  number of -cosmo- surface points =      276
  molecular surface =     53.589 angstrom**2
  molecular volume  =     28.564 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.520
+    2  6.000  1.850
+    3  1.000  1.200
+    4  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -1983,12 +2698,12 @@ Iterative solution of linear equations
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    52
                      number of shells:    26
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -2018,35 +2733,35 @@ Iterative solution of linear equations
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
 
  Loading old vectors from job with title :
 
 
 
-   Time after variat. SCF:    231.6
-   Time prior to 1st pass:    231.6
+   Time after variat. SCF:    160.0
+   Time prior to 1st pass:    160.0
 
  Integral file          = ./H2COMetnl_VEMExcSSP_TDB3LYP.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   =  16983
+ Max. records in memory =     10        Max. records in file   = 120081
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -2058,226 +2773,535 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./H2COMetnl_VEMExcSSP_TDB3LYP.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      9        Max. recs in file   =     90574
+ Max. records in memory =      9        Max. recs in file   =    640385
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.40            12402146
+           Heap Space remaining (MW):       12.34            12336612
           Stack Space remaining (MW):       13.11            13106780
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0          1   -114.5426961650 -1.46D+02  0.00D+00             232.2
- d= 0,ls=0.0          2   -114.5426961650  0.00D+00  0.00D+00             232.7
+ d= 0,ls=0.0          1   -114.5425964384 -1.46D+02  0.00D+00             160.3
+ d= 0,ls=0.0          2   -114.5425964384  0.00D+00  0.00D+00             160.5
 
 
-         Total DFT energy =     -114.542696165013
-      One electron energy =     -217.864372792891
-           Coulomb energy =       86.523020518284
-    Exchange-Corr. energy =      -14.715682533004
+         Total DFT energy =     -114.542596438361
+      One electron energy =     -217.860673265052
+           Coulomb energy =       86.521253454548
+    Exchange-Corr. energy =      -14.715570306963
  Nuclear repulsion energy =       31.351889783871
 
- Numeric. integr. density =       16.000000799085
+             COSMO energy =        0.160503895234
+
+ Numeric. integr. density =       16.000000799000
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.5s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.915449D+01
-              MO Center=  4.7D-18,  2.2D-15,  6.7D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.915444D+01
+              MO Center=  1.6D-19,  1.9D-15,  6.7D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.551756  1 O  s                  2      0.466321  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.028392D+01
-              MO Center= -6.6D-18, -1.6D-13, -5.3D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.028394D+01
+              MO Center= -5.9D-17, -1.5D-13, -5.3D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.563594  2 C  s                 25      0.459643  2 C  s          
+    24      0.563595  2 C  s                 25      0.459642  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.081668D+00
-              MO Center=  1.1D-16,  9.5D-12,  3.3D-01, r^2= 4.8D-01
+ Vector    3  Occ=2.000000D+00  E=-1.081567D+00
+              MO Center=  1.5D-16,  9.6D-12,  3.3D-01, r^2= 4.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.502229  1 O  s                 10      0.337695  1 O  s          
-    29      0.255732  2 C  s                  2     -0.174323  1 O  s          
-
- Vector    4  Occ=2.000000D+00  E=-6.418402D-01
-              MO Center= -2.1D-16, -8.9D-10, -5.9D-01, r^2= 1.3D+00
+     6      0.502222  1 O  s                 10      0.337581  1 O  s          
+    29      0.255810  2 C  s                  2     -0.174312  1 O  s          
+     9     -0.113734  1 O  pz                32      0.109585  2 C  pz         
+     1     -0.108591  1 O  s                 25     -0.097920  2 C  s          
+    28      0.093688  2 C  pz                33      0.089424  2 C  s          
+
+ Vector    4  Occ=2.000000D+00  E=-6.419654D-01
+              MO Center= -1.7D-15, -8.9D-10, -5.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.422612  2 C  s                 33      0.324573  2 C  s          
-    10     -0.261205  1 O  s                  6     -0.242985  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-5.057108D-01
-              MO Center= -1.0D-16, -1.5D-10, -3.6D-01, r^2= 1.3D+00
+    29      0.422453  2 C  s                 33      0.324454  2 C  s          
+    10     -0.260853  1 O  s                  6     -0.242881  1 O  s          
+    25     -0.146720  2 C  s                 32     -0.136993  2 C  pz         
+    47      0.110543  3 H  s                 50      0.110543  4 H  s          
+    48      0.106052  3 H  s                 51      0.106052  4 H  s          
+
+ Vector    5  Occ=2.000000D+00  E=-5.057940D-01
+              MO Center= -3.9D-16, -1.4D-10, -3.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.310575  2 C  py                 8      0.216117  1 O  py         
-    27      0.199050  2 C  py                35      0.173752  2 C  py         
-    12      0.157596  1 O  py         
-
- Vector    6  Occ=2.000000D+00  E=-4.740172D-01
-              MO Center=  4.0D-16,  4.8D-10,  4.3D-01, r^2= 1.2D+00
+    31      0.310623  2 C  py                 8      0.215866  1 O  py         
+    27      0.199093  2 C  py                35      0.173763  2 C  py         
+    12      0.157249  1 O  py                 4      0.146794  1 O  py         
+    48      0.128643  3 H  s                 51     -0.128643  4 H  s          
+    47      0.116149  3 H  s                 50     -0.116149  4 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-4.739125D-01
+              MO Center= -4.2D-15,  4.7D-10,  4.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.341893  1 O  pz                10      0.317219  1 O  s          
-    32     -0.254366  2 C  pz                 5      0.242634  1 O  pz         
-    13      0.217130  1 O  pz                 6      0.192378  1 O  s          
-    28     -0.175426  2 C  pz         
-
- Vector    7  Occ=2.000000D+00  E=-4.203848D-01
-              MO Center= -8.3D-16,  1.5D-12,  2.9D-01, r^2= 9.5D-01
+     9      0.341992  1 O  pz                10      0.317895  1 O  s          
+    32     -0.254285  2 C  pz                 5      0.242690  1 O  pz         
+    13      0.216866  1 O  pz                 6      0.192719  1 O  s          
+    28     -0.175345  2 C  pz                36     -0.124961  2 C  pz         
+    14      0.108712  1 O  s                 48      0.069142  3 H  s          
+
+ Vector    7  Occ=2.000000D+00  E=-4.202504D-01
+              MO Center=  2.7D-15,  1.5D-12,  2.9D-01, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.354875  1 O  px                11      0.295586  1 O  px         
-    30      0.245705  2 C  px                 3      0.241199  1 O  px         
-    26      0.156324  2 C  px                34      0.154608  2 C  px         
-
- Vector    8  Occ=2.000000D+00  E=-2.842856D-01
-              MO Center=  2.3D-18,  1.8D-10,  1.0D-01, r^2= 1.6D+00
+     7      0.354811  1 O  px                11      0.295390  1 O  px         
+    30      0.245857  2 C  px                 3      0.241143  1 O  px         
+    26      0.156413  2 C  px                34      0.154837  2 C  px         
+    43      0.068443  2 C  dxz               20     -0.041327  1 O  dxz        
+    15      0.032745  1 O  px         
+
+ Vector    8  Occ=2.000000D+00  E=-2.842760D-01
+              MO Center=  2.9D-17,  1.9D-10,  1.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.378638  1 O  py                12      0.371059  1 O  py         
-     4      0.262916  1 O  py                48     -0.176480  3 H  s          
-    51      0.176480  4 H  s          
-
- Vector    9  Occ=0.000000D+00  E=-6.366011D-02
-              MO Center=  2.1D-15, -6.7D-12, -3.0D-01, r^2= 2.0D+00
+     8      0.378830  1 O  py                12      0.371033  1 O  py         
+     4      0.263037  1 O  py                48     -0.176553  3 H  s          
+    51      0.176553  4 H  s                 49     -0.144643  3 H  s          
+    52      0.144643  4 H  s                 31     -0.129253  2 C  py         
+    45      0.116729  2 C  dyz               16      0.115267  1 O  py         
+
+ Vector    9  Occ=0.000000D+00  E=-6.364261D-02
+              MO Center= -1.6D-14, -6.6D-12, -3.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.559886  2 C  px                30      0.346399  2 C  px         
-    11     -0.338902  1 O  px                15     -0.303054  1 O  px         
-    38      0.283333  2 C  px                 7     -0.273395  1 O  px         
-    26      0.222182  2 C  px                 3     -0.189164  1 O  px         
-
- Vector   10  Occ=0.000000D+00  E= 1.738233D-02
-              MO Center=  1.4D-16,  2.5D-08, -2.4D-01, r^2= 8.6D+00
+    34      0.559839  2 C  px                30      0.346187  2 C  px         
+    11     -0.338974  1 O  px                15     -0.303105  1 O  px         
+    38      0.283593  2 C  px                 7     -0.273517  1 O  px         
+    26      0.222078  2 C  px                 3     -0.189252  1 O  px         
+    43     -0.066894  2 C  dxz        
+
+ Vector   10  Occ=0.000000D+00  E= 1.733666D-02
+              MO Center= -3.8D-14, -3.0D-10, -2.6D-01, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      2.282473  2 C  s                 14     -1.520283  1 O  s          
-    17      0.446557  1 O  pz                36      0.446603  2 C  pz         
-    40      0.321779  2 C  pz                29     -0.192439  2 C  s          
-    10     -0.160194  1 O  s          
-
- Vector   11  Occ=0.000000D+00  E= 3.851182D-02
-              MO Center= -5.0D-16, -8.5D-10, -1.0D+00, r^2= 9.3D+00
+    37      2.280442  2 C  s                 14     -1.513909  1 O  s          
+    17      0.444421  1 O  pz                36      0.446222  2 C  pz         
+    40      0.312943  2 C  pz                29     -0.193284  2 C  s          
+    10     -0.158364  1 O  s                 33      0.122307  2 C  s          
+    49     -0.117115  3 H  s                 52     -0.117115  4 H  s          
+
+ Vector   11  Occ=0.000000D+00  E= 3.843555D-02
+              MO Center= -4.2D-15, -2.7D-10, -1.0D+00, r^2= 9.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      1.398160  2 C  pz                14     -1.112363  1 O  s          
-    33      0.768108  2 C  s                 37      0.272684  2 C  s          
-    10     -0.236315  1 O  s                 17      0.194878  1 O  pz         
-
- Vector   12  Occ=0.000000D+00  E= 4.914892D-02
-              MO Center=  2.9D-17, -1.8D-08, -5.8D-01, r^2= 1.0D+01
+    40      1.401439  2 C  pz                14     -1.125071  1 O  s          
+    33      0.768532  2 C  s                 37      0.290616  2 C  s          
+    10     -0.237362  1 O  s                 17      0.195828  1 O  pz         
+    49      0.143274  3 H  s                 52      0.143274  4 H  s          
+    36      0.141882  2 C  pz                 6     -0.127288  1 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 4.905742D-02
+              MO Center=  8.1D-18,  6.5D-10, -5.8D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.484252  2 C  py                49     -0.397793  3 H  s          
-    52      0.397793  4 H  s                 16     -0.246453  1 O  py         
-    31     -0.187960  2 C  py                35     -0.166458  2 C  py         
-
- Vector   13  Occ=0.000000D+00  E= 6.599993D-02
-              MO Center= -4.5D-16, -2.3D-13, -5.4D-01, r^2= 9.2D+00
+    39      1.484174  2 C  py                49     -0.396564  3 H  s          
+    52      0.396564  4 H  s                 16     -0.247523  1 O  py         
+    31     -0.188110  2 C  py                35     -0.166697  2 C  py         
+    48      0.091491  3 H  s                 51     -0.091491  4 H  s          
+    27     -0.090417  2 C  py                12      0.051904  1 O  py         
+
+ Vector   13  Occ=0.000000D+00  E= 6.602877D-02
+              MO Center=  3.2D-14, -2.2D-13, -5.4D-01, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.203233  2 C  px                34     -0.443749  2 C  px         
-    30     -0.168797  2 C  px         
+    38      1.203847  2 C  px                34     -0.443634  2 C  px         
+    30     -0.168990  2 C  px                26     -0.128904  2 C  px         
+    11      0.077017  1 O  px                15     -0.048355  1 O  px         
 
- Vector   14  Occ=0.000000D+00  E= 1.440981D-01
-              MO Center= -2.1D-16, -6.3D-09, -1.3D+00, r^2= 5.4D+00
+ Vector   14  Occ=0.000000D+00  E= 1.438637D-01
+              MO Center=  1.5D-14, -2.7D-09, -1.3D+00, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49     -2.184271  3 H  s                 52     -2.184271  4 H  s          
-    33      2.009962  2 C  s                 37      1.763792  2 C  s          
-    40     -0.911533  2 C  pz                36     -0.856870  2 C  pz         
-    14      0.431870  1 O  s                 48     -0.236474  3 H  s          
-    51     -0.236474  4 H  s                 17      0.201636  1 O  pz         
-
- Vector   15  Occ=0.000000D+00  E= 1.668195D-01
-              MO Center=  1.6D-16,  2.8D-10,  1.2D+00, r^2= 5.5D+00
+    49     -2.186422  3 H  s                 52     -2.186422  4 H  s          
+    33      2.006307  2 C  s                 37      1.766492  2 C  s          
+    40     -0.909951  2 C  pz                36     -0.858109  2 C  pz         
+    14      0.433954  1 O  s                 48     -0.236626  3 H  s          
+    51     -0.236626  4 H  s                 17      0.195723  1 O  pz         
+
+ Vector   15  Occ=0.000000D+00  E= 1.671055D-01
+              MO Center=  1.1D-14, -7.6D-11,  1.2D+00, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.188747  1 O  pz                33      1.149506  2 C  s          
-    14     -1.093658  1 O  s                 49      0.839549  3 H  s          
-    52      0.839549  4 H  s                 37     -0.531728  2 C  s          
-    36      0.332743  2 C  pz                40     -0.273216  2 C  pz         
-    13     -0.264167  1 O  pz         
-
- Vector   16  Occ=0.000000D+00  E= 1.866707D-01
-              MO Center= -3.7D-17, -9.3D-11, -1.6D-01, r^2= 6.2D+00
+    17      2.188430  1 O  pz                33      1.151748  2 C  s          
+    14     -1.091506  1 O  s                 49      0.833284  3 H  s          
+    52      0.833284  4 H  s                 37     -0.525886  2 C  s          
+    36      0.327785  2 C  pz                40     -0.273339  2 C  pz         
+    13     -0.265736  1 O  pz                10     -0.104617  1 O  s          
+
+ Vector   16  Occ=0.000000D+00  E= 1.866271D-01
+              MO Center= -5.1D-17,  1.9D-09, -1.6D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      1.688064  3 H  s                 52     -1.688064  4 H  s          
-    16     -1.042984  1 O  py                35     -0.683909  2 C  py         
-    12      0.505515  1 O  py                39     -0.288679  2 C  py         
-    31     -0.190282  2 C  py                 8      0.151716  1 O  py         
-
- Vector   17  Occ=0.000000D+00  E= 2.062051D-01
-              MO Center=  1.5D-15, -1.8D-14,  4.8D-01, r^2= 7.0D+00
+    49      1.697210  3 H  s                 52     -1.697210  4 H  s          
+    16     -1.035307  1 O  py                35     -0.689887  2 C  py         
+    12      0.505003  1 O  py                39     -0.298225  2 C  py         
+    31     -0.190880  2 C  py                 8      0.151645  1 O  py         
+     4      0.134161  1 O  py                27     -0.115580  2 C  py         
+
+ Vector   17  Occ=0.000000D+00  E= 2.063732D-01
+              MO Center=  1.4D-14, -1.5D-14,  4.9D-01, r^2= 7.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.939241  1 O  px                38     -1.061897  2 C  px         
-    11     -0.533581  1 O  px                34     -0.209945  2 C  px         
+    15      1.939267  1 O  px                38     -1.061123  2 C  px         
+    11     -0.533636  1 O  px                34     -0.210166  2 C  px         
+     7     -0.145711  1 O  px                 3     -0.135029  1 O  px         
+    30      0.095087  2 C  px         
 
- Vector   18  Occ=0.000000D+00  E= 2.252027D-01
-              MO Center=  5.2D-17,  3.8D-08, -2.2D-01, r^2= 8.8D+00
+ Vector   18  Occ=0.000000D+00  E= 2.251952D-01
+              MO Center=  6.4D-17,  1.2D-09, -2.2D-01, r^2= 8.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49     -2.180998  3 H  s                 52      2.180998  4 H  s          
-    39      2.087488  2 C  py                16     -1.890053  1 O  py         
-    35      1.503645  2 C  py                31      0.206929  2 C  py         
-    48     -0.189494  3 H  s                 51      0.189494  4 H  s          
-    27      0.165146  2 C  py         
-
- Vector   19  Occ=0.000000D+00  E= 2.583429D-01
-              MO Center= -2.6D-15, -3.4D-08,  5.8D-01, r^2= 7.3D+00
+    49     -2.173947  3 H  s                 52      2.173947  4 H  s          
+    39      2.086089  2 C  py                16     -1.894094  1 O  py         
+    35      1.500506  2 C  py                31      0.206384  2 C  py         
+    48     -0.189582  3 H  s                 51      0.189583  4 H  s          
+    27      0.164750  2 C  py                12      0.143168  1 O  py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.584737D-01
+              MO Center=  3.7D-15,  2.9D-11,  5.8D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.608139  1 O  s                 37     -2.983827  2 C  s          
+    40     -1.622085  2 C  pz                10     -1.560599  1 O  s          
+    33     -1.369207  2 C  s                 17     -0.781764  1 O  pz         
+     6     -0.199214  1 O  s                 49      0.130593  3 H  s          
+    52      0.130593  4 H  s                 32      0.129484  2 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.354056D-01
+              MO Center= -4.6D-15, -8.5D-11, -8.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.169342  1 O  s                 33     -3.850559  2 C  s          
+    36     -3.242026  2 C  pz                37     -1.853871  2 C  s          
+    17     -1.779428  1 O  pz                10      1.433990  1 O  s          
+    13     -1.094374  1 O  pz                48     -0.315786  3 H  s          
+    51     -0.315786  4 H  s                 29     -0.243431  2 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 4.639548D-01
+              MO Center= -7.5D-15, -9.4D-09, -9.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      2.872460  1 O  s                 33     -2.533888  2 C  s          
+    49     -2.060450  3 H  s                 52     -2.060450  4 H  s          
+    48      1.297183  3 H  s                 51      1.297183  4 H  s          
+    40     -0.949846  2 C  pz                17     -0.922446  1 O  pz         
+    37      0.860430  2 C  s                 36     -0.660075  2 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.777799D-01
+              MO Center= -2.1D-17,  8.7D-09, -4.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.821661  2 C  py                48     -1.403876  3 H  s          
+    51      1.403876  4 H  s                 49      1.031238  3 H  s          
+    52     -1.031238  4 H  s                 39     -0.784402  2 C  py         
+    12     -0.426971  1 O  py                16     -0.154295  1 O  py         
+     8     -0.133538  1 O  py                31      0.104712  2 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 5.119104D-01
+              MO Center= -6.6D-15, -5.9D-13, -5.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.726307  2 C  px                30     -0.907089  2 C  px         
+    38     -0.645483  2 C  px                26     -0.254252  2 C  px         
+    11     -0.170433  1 O  px                15     -0.165389  1 O  px         
+    43     -0.057208  2 C  dxz                7      0.050583  1 O  px         
+    20      0.029492  1 O  dxz        
+
+ Vector   24  Occ=0.000000D+00  E= 6.109568D-01
+              MO Center=  9.2D-16, -4.5D-09, -8.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.437519  2 C  s                 49     -1.730840  3 H  s          
+    52     -1.730840  4 H  s                 36     -1.018845  2 C  pz         
+    37      1.006606  2 C  s                 32      0.993708  2 C  pz         
+    29     -0.744844  2 C  s                 14     -0.681077  1 O  s          
+    13      0.675794  1 O  pz                10     -0.343576  1 O  s          
+
+ Vector   25  Occ=0.000000D+00  E= 6.288051D-01
+              MO Center= -7.4D-17,  5.4D-09, -6.8D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      5.614323  1 O  s                 37     -2.986139  2 C  s          
-    40     -1.622422  2 C  pz                10     -1.558808  1 O  s          
-    33     -1.374473  2 C  s                 17     -0.784527  1 O  pz         
-     6     -0.199220  1 O  s          
+    35      3.256119  2 C  py                49     -2.754037  3 H  s          
+    52      2.754037  4 H  s                 39      1.049077  2 C  py         
+    31     -1.034417  2 C  py                16     -1.004134  1 O  py         
+    12     -0.303534  1 O  py                27     -0.268822  2 C  py         
+    48      0.147564  3 H  s                 51     -0.147564  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 7.591666D-01
+              MO Center=  5.4D-15,  8.4D-11,  2.7D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      6.274208  2 C  s                 14     -4.234304  1 O  s          
+    17      2.187404  1 O  pz                29     -1.919418  2 C  s          
+    36      1.904386  2 C  pz                37      1.000960  2 C  s          
+    10     -0.721872  1 O  s                 32     -0.552077  2 C  pz         
+    44     -0.324450  2 C  dyy               41     -0.285065  2 C  dxx        
+
+ Vector   27  Occ=0.000000D+00  E= 9.973481D-01
+              MO Center=  8.1D-15,  1.6D-12,  7.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.166243  2 C  s                 14     -2.975003  1 O  s          
+    13      2.928526  1 O  pz                10     -2.371817  1 O  s          
+    36      2.097463  2 C  pz                 9     -0.673706  1 O  pz         
+    37      0.648698  2 C  s                 32      0.404027  2 C  pz         
+    46      0.385748  2 C  dzz                6      0.263635  1 O  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.043236D+00
+              MO Center= -5.0D-15,  2.4D-12,  6.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.870656  1 O  px                15     -1.201774  1 O  px         
+     7     -0.855277  1 O  px                38      0.495544  2 C  px         
+     3     -0.262251  1 O  px                30     -0.159269  2 C  px         
+    34     -0.156519  2 C  px                20      0.040373  1 O  dxz        
 
- Vector   20  Occ=0.000000D+00  E= 3.356100D-01
-              MO Center=  3.3D-15, -2.0D-09, -8.5D-01, r^2= 4.4D+00
+ Vector   29  Occ=0.000000D+00  E= 1.067886D+00
+              MO Center=  2.4D-16, -1.1D-11,  7.1D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.992432  1 O  py                16     -1.210225  1 O  py         
+     8     -0.822532  1 O  py                39      0.605094  2 C  py         
+    35     -0.355641  2 C  py                45     -0.310230  2 C  dyz        
+     4     -0.242502  1 O  py                48      0.209213  3 H  s          
+    51     -0.209213  4 H  s                 31     -0.201584  2 C  py         
+
+ Vector   30  Occ=0.000000D+00  E= 1.213070D+00
+              MO Center=  3.5D-17,  2.2D-12, -5.1D-01, r^2= 7.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      5.167139  1 O  s                 33     -3.852408  2 C  s          
-    36     -3.242151  2 C  pz                37     -1.850755  2 C  s          
-    17     -1.778090  1 O  pz                10      1.435935  1 O  s          
-    13     -1.095555  1 O  pz                48     -0.314413  3 H  s          
-    51     -0.314413  4 H  s                 29     -0.243320  2 C  s          
+    42      1.715814  2 C  dxy               19      0.127636  1 O  dxy        
 
- Vector   21  Occ=0.000000D+00  E= 4.640685D-01
-              MO Center= -6.6D-15, -2.2D-08, -9.7D-01, r^2= 4.4D+00
+ Vector   31  Occ=0.000000D+00  E= 1.328899D+00
+              MO Center= -6.6D-15,  2.1D-10,  6.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.543924  1 O  s                 14     -3.127637  1 O  s          
+     6     -1.605435  1 O  s                 37      1.344392  2 C  s          
+    40      0.803109  2 C  pz                36     -0.726532  2 C  pz         
+    32     -0.463878  2 C  pz                13     -0.461495  1 O  pz         
+    33     -0.456483  2 C  s                 29     -0.390988  2 C  s          
+
+ Vector   32  Occ=0.000000D+00  E= 1.355144D+00
+              MO Center=  1.2D-15, -2.5D-12, -3.6D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.776229  2 C  dxz               11     -0.541799  1 O  px         
+    34      0.300437  2 C  px                20     -0.245313  1 O  dxz        
+    15      0.194916  1 O  px                38     -0.128865  2 C  px         
+     7     -0.063175  1 O  px                 3     -0.055029  1 O  px         
+    30     -0.038030  2 C  px         
+
+ Vector   33  Occ=0.000000D+00  E= 1.485936D+00
+              MO Center=  3.2D-15, -2.8D-09, -6.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.028705  2 C  s                 48     -1.257075  3 H  s          
+    51     -1.257075  4 H  s                 44      0.970997  2 C  dyy        
+    10     -0.957456  1 O  s                 41     -0.934073  2 C  dxx        
+    49      0.556916  3 H  s                 52      0.556916  4 H  s          
+    13      0.510711  1 O  pz                14     -0.504563  1 O  s          
+
+ Vector   34  Occ=0.000000D+00  E= 1.529689D+00
+              MO Center=  1.5D-16,  8.9D-10, -5.4D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.901038  2 C  dyz               48      1.483362  3 H  s          
+    51     -1.483362  4 H  s                 35     -1.014266  2 C  py         
+    49     -0.680658  3 H  s                 52      0.680658  4 H  s          
+    39      0.331550  2 C  py                31     -0.242668  2 C  py         
+    47     -0.231906  3 H  s                 50      0.231906  4 H  s          
+
+ Vector   35  Occ=0.000000D+00  E= 1.900804D+00
+              MO Center=  4.0D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      2.866550  1 O  s                 33     -2.531295  2 C  s          
-    49     -2.059376  3 H  s                 52     -2.059376  4 H  s          
-    48      1.297444  3 H  s                 51      1.297444  4 H  s          
-    40     -0.949610  2 C  pz                17     -0.920217  1 O  pz         
-    37      0.862099  2 C  s                 36     -0.656310  2 C  pz         
+    33      2.713944  2 C  s                 14     -1.887551  1 O  s          
+    36      1.642192  2 C  pz                46      1.206145  2 C  dzz        
+    10     -1.057977  1 O  s                 17      0.816382  1 O  pz         
+    41     -0.780592  2 C  dxx               44     -0.683341  2 C  dyy        
+     9      0.618063  1 O  pz                37      0.538771  2 C  s          
+
+ Vector   36  Occ=0.000000D+00  E= 2.304675D+00
+              MO Center=  3.7D-16,  2.6D-08, -1.0D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.614090  3 H  s                 51      1.614090  4 H  s          
+    49     -1.526384  3 H  s                 52     -1.526384  4 H  s          
+    47     -0.976338  3 H  s                 50     -0.976338  4 H  s          
+    37      0.795780  2 C  s                 32      0.781065  2 C  pz         
+    14      0.492429  1 O  s                 28     -0.484025  2 C  pz         
+
+ Vector   37  Occ=0.000000D+00  E= 2.348024D+00
+              MO Center= -2.4D-18, -2.5D-08, -7.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.482287  3 H  s                 52     -1.482287  4 H  s          
+    48     -1.321451  3 H  s                 51      1.321452  4 H  s          
+    31      1.001064  2 C  py                47      0.834994  3 H  s          
+    50     -0.834994  4 H  s                 27     -0.726686  2 C  py         
+    35     -0.675667  2 C  py                39     -0.603091  2 C  py         
+
+ Vector   38  Occ=0.000000D+00  E= 2.593610D+00
+              MO Center=  7.7D-15,  9.8D-13, -4.7D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.467387  2 C  px                26     -1.263290  2 C  px         
+    34     -0.884739  2 C  px                20     -0.432789  1 O  dxz        
+    43     -0.239919  2 C  dxz               38      0.218081  2 C  px         
+    15      0.109644  1 O  px                11      0.062330  1 O  px         
+     7     -0.039798  1 O  px                 3     -0.025714  1 O  px         
+
+ Vector   39  Occ=0.000000D+00  E= 2.821247D+00
+              MO Center=  9.0D-16,  1.7D-12,  6.5D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.734516  1 O  dxy               42     -0.284287  2 C  dxy        
 
- Vector   22  Occ=0.000000D+00  E= 4.779030D-01
-              MO Center= -2.4D-17,  1.9D-08, -4.1D-01, r^2= 4.0D+00
+ Vector   40  Occ=0.000000D+00  E= 2.825112D+00
+              MO Center= -2.3D-15, -2.8D-11,  4.9D-01, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.256431  2 C  s                 21     -0.831576  1 O  dyy        
+    18      0.800100  1 O  dxx               41     -0.605370  2 C  dxx        
+    14     -0.483299  1 O  s                 29      0.425749  2 C  s          
+    32      0.391843  2 C  pz                28     -0.288577  2 C  pz         
+    46     -0.277337  2 C  dzz               44     -0.268322  2 C  dyy        
+
+ Vector   41  Occ=0.000000D+00  E= 3.018691D+00
+              MO Center= -3.0D-15,  3.2D-09, -6.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.268748  2 C  s                 44     -1.571615  2 C  dyy        
+    14     -1.545120  1 O  s                 29      1.439498  2 C  s          
+    46     -1.343622  2 C  dzz               41     -1.234568  2 C  dxx        
+    17      0.668737  1 O  pz                47      0.527848  3 H  s          
+    50      0.527848  4 H  s                 25     -0.516939  2 C  s          
+
+ Vector   42  Occ=0.000000D+00  E= 3.076368D+00
+              MO Center= -1.1D-15, -2.4D-09, -7.0D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.581903  2 C  py                35     -1.359481  2 C  py         
+    27     -1.151158  2 C  py                47     -0.765599  3 H  s          
+    50      0.765599  4 H  s                 48      0.629825  3 H  s          
+    51     -0.629825  4 H  s                 45     -0.561924  2 C  dyz        
+    16      0.320628  1 O  py                49      0.321744  3 H  s          
+
+ Vector   43  Occ=0.000000D+00  E= 3.237851D+00
+              MO Center=  1.0D-14, -3.8D-10, -5.4D-02, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.857409  2 C  pz                33     -1.738104  2 C  s          
+    14      1.532860  1 O  s                 46      1.428005  2 C  dzz        
+    28     -1.125085  2 C  pz                36     -0.882245  2 C  pz         
+    29     -0.820524  2 C  s                 41      0.710645  2 C  dxx        
+     9      0.683622  1 O  pz                17     -0.612186  1 O  pz         
+
+ Vector   44  Occ=0.000000D+00  E= 3.309427D+00
+              MO Center= -1.4D-14,  1.9D-12,  4.9D-01, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.822675  2 C  py                48     -1.403796  3 H  s          
-    51      1.403796  4 H  s                 49      1.030360  3 H  s          
-    52     -1.030360  4 H  s                 39     -0.783902  2 C  py         
-    12     -0.426766  1 O  py                16     -0.154835  1 O  py         
+    20      1.827805  1 O  dxz               43      0.944795  2 C  dxz        
+    30      0.732328  2 C  px                11     -0.419051  1 O  px         
+    26     -0.410713  2 C  px                15      0.171419  1 O  px         
+    34     -0.170546  2 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 5.119020D-01
-              MO Center=  6.3D-16, -6.0D-13, -5.6D-01, r^2= 3.6D+00
+ Vector   45  Occ=0.000000D+00  E= 3.364085D+00
+              MO Center= -1.0D-17,  4.8D-10,  4.0D-01, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.726289  2 C  px                30     -0.907082  2 C  px         
-    38     -0.645383  2 C  px                26     -0.254242  2 C  px         
-    11     -0.170261  1 O  px                15     -0.165471  1 O  px         
+    22      1.822829  1 O  dyz               45      1.185472  2 C  dyz        
+    31      0.482493  2 C  py                12     -0.449168  1 O  py         
+    49      0.343583  3 H  s                 52     -0.343583  4 H  s          
+    47      0.333169  3 H  s                 50     -0.333169  4 H  s          
+    48     -0.327347  3 H  s                 51      0.327347  4 H  s          
+
+ Vector   46  Occ=0.000000D+00  E= 3.769165D+00
+              MO Center= -1.2D-15,  1.5D-10,  6.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.609801  1 O  s                 32     -2.025375  2 C  pz         
+    13     -1.817143  1 O  pz                46     -1.363677  2 C  dzz        
+    33     -1.246329  2 C  s                 23      1.207049  1 O  dzz        
+    21     -0.633759  1 O  dyy               18     -0.585342  1 O  dxx        
+    29     -0.572865  2 C  s                 28      0.450552  2 C  pz         
+
+ Vector   47  Occ=0.000000D+00  E= 4.953890D+00
+              MO Center=  1.5D-16, -8.2D-13,  6.6D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.558723  1 O  px                 3     -1.278679  1 O  px         
+    11     -0.922149  1 O  px                15      0.442975  1 O  px         
+    38     -0.194939  2 C  px                43     -0.147568  2 C  dxz        
+    34      0.117748  2 C  px                30     -0.061513  2 C  px         
+    20     -0.047257  1 O  dxz               26      0.036288  2 C  px         
+
+ Vector   48  Occ=0.000000D+00  E= 5.002454D+00
+              MO Center=  2.4D-16, -1.1D-11,  6.5D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.583064  1 O  py                 4     -1.279048  1 O  py         
+    12     -0.972378  1 O  py                16      0.392197  1 O  py         
+    35      0.342982  2 C  py                45     -0.292915  2 C  dyz        
+    39     -0.180371  2 C  py                48     -0.138942  3 H  s          
+    51      0.138942  4 H  s                 22     -0.069448  1 O  dyz        
+
+ Vector   49  Occ=0.000000D+00  E= 5.548544D+00
+              MO Center= -9.3D-16, -2.1D-11,  7.5D-01, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.983692  1 O  pz                10     -1.954898  1 O  s          
+    14      1.431790  1 O  s                 32      1.227274  2 C  pz         
+     5     -1.186689  1 O  pz                46      0.968815  2 C  dzz        
+     6     -0.955357  1 O  s                 21      0.758696  1 O  dyy        
+    18      0.743042  1 O  dxx               37     -0.535078  2 C  s          
+
+ Vector   50  Occ=0.000000D+00  E= 6.384209D+00
+              MO Center=  1.7D-15,  4.6D-11,  4.2D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.227347  1 O  s                 23     -1.899003  1 O  dzz        
+    18     -1.386522  1 O  dxx               21     -1.373976  1 O  dyy        
+     9      1.148885  1 O  pz                10      1.004409  1 O  s          
+    32      0.994519  2 C  pz                46      0.854741  2 C  dzz        
+     2     -0.639226  1 O  s                 14     -0.586044  1 O  s          
+
+ Vector   51  Occ=0.000000D+00  E= 2.637789D+01
+              MO Center= -3.0D-17,  4.7D-13, -5.2D-01, r^2= 1.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.572853  2 C  s                 24     -2.112682  2 C  s          
+    33     -1.152177  2 C  s                 29     -1.087339  2 C  s          
+    46      0.668561  2 C  dzz               44      0.665004  2 C  dyy        
+    41      0.646976  2 C  dxx               14      0.608581  1 O  s          
+    17     -0.262207  1 O  pz                37     -0.176994  2 C  s          
+
+ Vector   52  Occ=0.000000D+00  E= 5.530054D+01
+              MO Center=  2.7D-18,  1.2D-13,  6.7D-01, r^2= 7.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      2.716921  1 O  s                  1     -2.322195  1 O  s          
+     6     -1.092194  1 O  s                 23      0.614100  1 O  dzz        
+    18      0.568347  1 O  dxx               21      0.567123  1 O  dyy        
+    10     -0.467876  1 O  s                 14      0.277263  1 O  s          
+    37     -0.125635  2 C  s                 32     -0.105664  2 C  pz         
 
 
  center of mass
@@ -2295,21 +3319,21 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000     -8.000000     -8.000000     16.000000
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.341711     -0.670853     -0.670853     -0.000004
+     1   0 0 1     -1.337484     -0.668740     -0.668740     -0.000004
 
-     2   2 0 0     -8.722912     -4.361456     -4.361456      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   2 0 0     -8.723205     -4.361602     -4.361602      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -8.532923     -7.401966     -7.401966      6.271009
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -9.148136    -18.483236    -18.483236     27.818335
+     2   0 2 0     -8.534906     -7.402958     -7.402958      6.271009
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -9.149886    -18.484111    -18.484111     27.818335
 
 
- Parallel integral file used      11 records with       0 large values
+ Parallel integral file used      10 records with       0 large values
 
                                 NWChem TDDFT Module
                                 -------------------
@@ -2317,18 +3341,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
             General Information
             -------------------
-           No. of orbitals :   104
-            Alpha orbitals :    52
-             Beta orbitals :    52
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :    52
+           No. of orbitals :     104
+            Alpha orbitals :      52
+             Beta orbitals :      52
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      52
         Use of symmetry is : off
       Symmetry adaption is : off
-         Schwarz screening : 0.10D-07
+         Schwarz screening :  0.10D-07
 
               XC Information
               --------------
@@ -2343,17 +3367,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
              -----------------
           Calculation type : TDDFT             
          Wavefunction type : Restricted singlets
-          No. of electrons :    16
-           Alpha electrons :     8
-            Beta electrons :     8
-              No. of roots :    10
-          Max subspacesize :  6000
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :      16
+           Alpha electrons :       8
+            Beta electrons :       8
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
+        Davidson threshold :  0.10D-03
 
  solvent parameters
  solvname_short: methanol
@@ -2405,15 +3429,15 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
     1    1    8    9 a        -0.284    -0.064     6.004
-    2    1    8   10 a        -0.284     0.017     8.209
-    3    1    8   11 a        -0.284     0.039     8.784
-    4    1    8   12 a        -0.284     0.049     9.073
+    2    1    8   10 a        -0.284     0.017     8.207
+    3    1    8   11 a        -0.284     0.038     8.781
+    4    1    8   12 a        -0.284     0.049     9.070
     5    1    8   13 a        -0.284     0.066     9.532
-    6    1    7    9 a        -0.420    -0.064     9.707
-    7    1    6    9 a        -0.474    -0.064    11.166
-    8    1    8   14 a        -0.284     0.144    11.657
-    9    1    7   10 a        -0.420     0.017    11.912
-   10    1    5    9 a        -0.506    -0.064    12.029
+    6    1    7    9 a        -0.420    -0.064     9.704
+    7    1    6    9 a        -0.474    -0.064    11.164
+    8    1    8   14 a        -0.284     0.144    11.650
+    9    1    7   10 a        -0.420     0.017    11.907
+   10    1    5    9 a        -0.506    -0.064    12.032
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -2421,133 +3445,164 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.59E+00   0.10+100        7.1
-    2     30       0     0.13E+00   0.48E-01       14.0
-    3     50       0     0.32E-01   0.86E-02       13.9
-    4     70       2     0.12E-01   0.47E-03       13.5
-    5     86       4     0.46E-02   0.61E-04       11.2
-    6     98       6     0.17E-02   0.66E-05        8.5
-    7    106       9     0.47E-03   0.71E-06        6.5
-    8    108       9     0.14E-03   0.50E-07        2.6
-    9    110      10     0.89E-04   0.36E-08        2.6
+    1     10       0     0.59E+00   0.10+100        4.5
+    2     30       0     0.13E+00   0.48E-01        8.0
+    3     50       0     0.32E-01   0.86E-02        7.9
+    4     70       2     0.12E-01   0.47E-03        7.5
+    5     86       4     0.46E-02   0.61E-04        5.9
+    6     98       6     0.17E-02   0.66E-05        5.1
+    7    106       9     0.47E-03   0.71E-06        4.2
+    8    108       9     0.14E-03   0.49E-07        2.6
+    9    110      10     0.86E-04   0.36E-08        2.6
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
 
-  Ground state a        -114.542696165013 a.u.
+  Ground state a        -114.542596438361 a.u.
 
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.148978180 a.u.                4.0539 eV 
+  Root   1 singlet a              0.148976779 a.u.                4.0539 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.66571  XZ  0.00000
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.66540  XZ  0.00000
      Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000078
+     Magnetic Dipole                               0.0000019686
+     Total Oscillator Strength                     0.0000019764
 
-     Occ.    8  a   ---  Virt.    9  a   -0.99802 X
-     Occ.    8  a   ---  Virt.   13  a    0.05283 X
+     Occ.    8  a   ---  Virt.    9  a   -0.99801 X
+     Occ.    8  a   ---  Virt.   13  a    0.05291 X
   ----------------------------------------------------------------------------
-  Root   2 singlet a              0.260562945 a.u.                7.0903 eV 
+  Root   2 singlet a              0.260538752 a.u.                7.0896 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.12760   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  1.69036  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00283
-
-     Occ.    8  a   ---  Virt.   10  a   -0.99311 X
-     Occ.    8  a   ---  Virt.   11  a   -0.10634 X
+     Transition Moments    X  0.00000   Y -0.13112   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  1.69513  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0029859732
+     Electric Quadrupole                           0.0000002706
+     Magnetic Dipole                               0.0000010688
+     Total Oscillator Strength                     0.0029873126
+
+     Occ.    8  a   ---  Virt.   10  a   -0.99297 X
+     Occ.    8  a   ---  Virt.   11  a   -0.10775 X
   ----------------------------------------------------------------------------
-  Root   3 singlet a              0.285524214 a.u.                7.7695 eV 
+  Root   3 singlet a              0.285408942 a.u.                7.7664 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.54173   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.82638  ZZ  0.00000
-     Dipole Oscillator Strength                         0.05586
-
-     Occ.    8  a   ---  Virt.   10  a   -0.10696 X
-     Occ.    8  a   ---  Virt.   11  a    0.99347 X
+     Transition Moments    X  0.00000   Y -0.54076   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.81828  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0556389588
+     Electric Quadrupole                           0.0000000829
+     Magnetic Dipole                               0.0000002857
+     Total Oscillator Strength                     0.0556393274
+
+     Occ.    8  a   ---  Virt.   10  a   -0.10837 X
+     Occ.    8  a   ---  Virt.   11  a    0.99331 X
   ----------------------------------------------------------------------------
-  Root   4 singlet a              0.296156705 a.u.                8.0588 eV 
+  Root   4 singlet a              0.296062067 a.u.                8.0563 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.52373
-     Transition Moments   XX  0.14309  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.91912  YZ  0.00000  ZZ  0.51201
-     Dipole Oscillator Strength                         0.05416
-
-     Occ.    8  a   ---  Virt.   12  a    0.99803 X
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.52347
+     Transition Moments   XX -0.14283  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.92098  YZ -0.00000  ZZ -0.51416
+     Dipole Oscillator Strength                    0.0540838009
+     Electric Quadrupole                           0.0000000209
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0540838218
+
+     Occ.    8  a   ---  Virt.   12  a   -0.99805 X
   ----------------------------------------------------------------------------
-  Root   5 singlet a              0.310096995 a.u.                8.4382 eV 
+  Root   5 singlet a              0.310121566 a.u.                8.4388 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.15080  XZ  0.00000
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.15129  XZ  0.00000
      Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000036
+     Magnetic Dipole                               0.0000000072
+     Total Oscillator Strength                     0.0000000108
 
-     Occ.    8  a   ---  Virt.    9  a    0.05170 X
+     Occ.    8  a   ---  Virt.    9  a    0.05179 X
      Occ.    8  a   ---  Virt.   13  a    0.99760 X
   ----------------------------------------------------------------------------
-  Root   6 singlet a              0.343095134 a.u.                9.3361 eV 
+  Root   6 singlet a              0.343016812 a.u.                9.3340 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.03505   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -1.14187
+     Transition Moments    X  0.03558   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  1.14127
      Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00028
+     Dipole Oscillator Strength                    0.0002894884
+     Electric Quadrupole                           0.0000002799
+     Magnetic Dipole                               0.0000073034
+     Total Oscillator Strength                     0.0002970718
 
-     Occ.    6  a   ---  Virt.    9  a   -0.99618 X
-     Occ.    6  a   ---  Virt.   13  a    0.05075 X
+     Occ.    6  a   ---  Virt.    9  a    0.99618 X
+     Occ.    6  a   ---  Virt.   13  a   -0.05081 X
   ----------------------------------------------------------------------------
-  Root   7 singlet a              0.356478857 a.u.                9.7003 eV 
+  Root   7 singlet a              0.356364583 a.u.                9.6972 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.77263
-     Transition Moments   XX -0.62433  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.27894  YZ  0.00000  ZZ  0.84175
-     Dipole Oscillator Strength                         0.14187
-
-     Occ.    4  a   ---  Virt.   10  a    0.05963 X
-     Occ.    5  a   ---  Virt.   12  a    0.05862 X
-     Occ.    5  a   ---  Virt.   16  a    0.07211 X
-     Occ.    6  a   ---  Virt.   20  a   -0.07348 X
-     Occ.    7  a   ---  Virt.    9  a    0.93755 X
-     Occ.    7  a   ---  Virt.    9  a   -0.09420 Y
-     Occ.    7  a   ---  Virt.   13  a    0.06022 X
-     Occ.    8  a   ---  Virt.   16  a    0.30049 X
-     Occ.    8  a   ---  Virt.   22  a   -0.08216 X
+     Transition Moments    X  0.00000   Y  0.00000   Z  0.77249
+     Transition Moments   XX -0.62565  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.27827  YZ -0.00000  ZZ  0.84074
+     Dipole Oscillator Strength                    0.1417711587
+     Electric Quadrupole                           0.0000001319
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1417712906
+
+     Occ.    4  a   ---  Virt.   10  a    0.05964 X
+     Occ.    5  a   ---  Virt.   12  a    0.05870 X
+     Occ.    5  a   ---  Virt.   16  a    0.07213 X
+     Occ.    6  a   ---  Virt.   20  a   -0.07340 X
+     Occ.    7  a   ---  Virt.    9  a    0.93749 X
+     Occ.    7  a   ---  Virt.    9  a   -0.09422 Y
+     Occ.    7  a   ---  Virt.   13  a    0.06039 X
+     Occ.    8  a   ---  Virt.   16  a    0.30084 X
+     Occ.    8  a   ---  Virt.   22  a   -0.08218 X
   ----------------------------------------------------------------------------
-  Root   8 singlet a              0.368817185 a.u.               10.0360 eV 
+  Root   8 singlet a              0.368934189 a.u.               10.0392 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.60320  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.    5  a   ---  Virt.    9  a   -0.99600 X
-     Occ.    5  a   ---  Virt.   13  a    0.06208 X
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.60380  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000975
+     Magnetic Dipole                               0.0000012919
+     Total Oscillator Strength                     0.0000013894
+
+     Occ.    5  a   ---  Virt.    9  a   -0.99599 X
+     Occ.    5  a   ---  Virt.   13  a    0.06214 X
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.394709628 a.u.               10.7406 eV 
+  Root   9 singlet a              0.394569841 a.u.               10.7368 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.61351   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  1.08388  ZZ  0.00000
-     Dipole Oscillator Strength                         0.09904
-
-     Occ.    8  a   ---  Virt.   14  a    0.92942 X
-     Occ.    8  a   ---  Virt.   15  a    0.36090 X
+     Transition Moments    X -0.00000   Y -0.62007   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  1.11615  ZZ -0.00000
+     Dipole Oscillator Strength                    0.1011388668
+     Electric Quadrupole                           0.0000004075
+     Magnetic Dipole                               0.0000039218
+     Total Oscillator Strength                     0.1011431961
+
+     Occ.    8  a   ---  Virt.   14  a    0.93614 X
+     Occ.    8  a   ---  Virt.   15  a    0.34308 X
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.397112859 a.u.               10.8060 eV 
+  Root  10 singlet a              0.396953497 a.u.               10.8017 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.53776   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.12685
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.07656
+     Transition Moments    X -0.53690   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.12151
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0762844780
+     Electric Quadrupole                           0.0000000049
+     Magnetic Dipole                               0.0000000009
+     Total Oscillator Strength                     0.0762844839
 
-     Occ.    7  a   ---  Virt.   10  a   -0.99544 X
-     Occ.    7  a   ---  Virt.   11  a   -0.07838 X
+     Occ.    7  a   ---  Virt.   10  a    0.99536 X
+     Occ.    7  a   ---  Virt.   11  a    0.07941 X
 
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -114.542696165013
-        Excitation energy =      0.148978179943
-     Excited state energy =   -114.393717985069
+      Ground state energy =   -114.542596438361
+        Excitation energy =      0.148976778887
+     Excited state energy =   -114.393619659474
 
+  stored tddft:energy   -114.39361965947357     
  fn_civecs: ./H2COMetnl_VEMExcSSP_TDB3LYP.civecs_singlet                                                                                                                                                                                                                   
 
   CI vectors are stored in ./H2COMetnl_VEMExcSSP_TDB3LYP.ci
@@ -2599,9 +3654,10 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Number of Singlet roots   1
  Singlet roots    1
 
- Start at time  cpu:      312.8s  wall:      391.5s
+ Start at time  cpu:      209.2s  wall:      209.2s
 
-TDDFT Energy Check(  1) =       0.14897817994897
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.14897677890133
 
 
 Iterative solution of linear equations
@@ -2610,18 +3666,36 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time    402.6
+        Start time    219.4
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    6.62D-01     404.8
-     2      2    2.05D-02     407.0
-     3      3    4.84D-03     409.2
-     4      4    5.29D-04     411.4
-     5      5    1.01D-04     413.5
-     6      6    8.28D-06     415.6
-     Dipole Moment    X  0.00000   Y  0.00000   Z -0.97816
+     1      1    6.63D-01     221.5
+     2      2    2.05D-02     223.5
+     3      3    4.84D-03     225.5
+     4      4    5.30D-04     227.3
+     5      5    1.01D-04     229.2
+     6      6    8.31D-06     231.1
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -0.973665
+
+     2   2 0 0    -10.555426
+     2   1 1 0      0.000000
+     2   1 0 1     -0.000000
+     2   0 2 0     -7.438281
+     2   0 1 1      0.000000
+     2   0 0 2     -9.001817
+
 
      No. of electrons (tr(P*S)):     0.1600000E+02
 
@@ -2634,18 +3708,18 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #3
- (1)          GS equilibrium total free energy =      -114.5504171786
- (2)               GS polarization free energy =        -0.0132774342 (   -0.3613 eV)
- (3)                 GSRF ES total free energy =      -114.3956240566
- (4)          GSRF ES polarization free energy =        -0.0053607021 (   -0.1459 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.1547931220 (    4.2121 eV)
- (6)                  VEM ES total free energy =      -114.3993179547
- (7)           VEM ES polarization free energy =        -0.0074817461 (   -0.2036 eV)
- (8)        fast polarization component of (7) =        -0.0045192773 (   -0.1230 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0021210439 (   -0.0577 eV)
- (10) VEM vertical excitation energy (6) - (1) =         0.1510992239 (    4.1116 eV)
-
- TDDFT Gradient time  cpu:       32.8s  wall:       39.8s
+ (1)          GS equilibrium total free energy =      -114.5502993374
+ (2)               GS polarization free energy =        -0.0130834381 (   -0.3560 eV)
+ (3)                 GSRF ES total free energy =      -114.3955932562
+ (4)          GSRF ES polarization free energy =        -0.0052477384 (   -0.1428 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1547060813 (    4.2098 eV)
+ (6)                  VEM ES total free energy =      -114.3992373737
+ (7)           VEM ES polarization free energy =        -0.0073329233 (   -0.1995 eV)
+ (8)        fast polarization component of (7) =        -0.0044328813 (   -0.1206 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0020851848 (   -0.0567 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.1510619637 (    4.1106 eV)
+
+ TDDFT Gradient time  cpu:       30.9s  wall:       30.9s
 
                                  NWChem DFT Module
                                  -----------------
@@ -2680,23 +3754,10 @@ Iterative solution of linear equations
           ---------------
           -cosmo- solvent
           ---------------
+ Cosmo: York-Karplus, doi: 10.1021/jp992097l
  dielectric constant -eps-     =  32.61
- charge screening approach     =   2
  screen = (eps-1)/(eps    )    =   0.96934
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- high level              =   4
- -bem- from -octahedral-
- solvent radius (ang.)         =   0.000
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.520
-    2  6.000  1.850
-    3  1.000  1.200
-    4  1.000  1.200
+ surface charge correction     = lagrangian
 
  solvent accessible surface
  --------------------------
@@ -2717,6 +3778,18 @@ Iterative solution of linear equations
  number of -cosmo- surface points =      276
  molecular surface =     53.589 angstrom**2
  molecular volume  =     28.564 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.520
+    2  6.000  1.850
+    3  1.000  1.200
+    4  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -2736,12 +3809,12 @@ Iterative solution of linear equations
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    52
                      number of shells:    26
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
 
               XC Information
               --------------
@@ -2771,35 +3844,35 @@ Iterative solution of linear equations
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
 
  Loading old vectors from job with title :
 
 
 
-   Time after variat. SCF:    345.6
-   Time prior to 1st pass:    345.6
+   Time after variat. SCF:    240.1
+   Time prior to 1st pass:    240.1
 
  Integral file          = ./H2COMetnl_VEMExcSSP_TDB3LYP.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   =  16983
+ Max. records in memory =     10        Max. records in file   = 120081
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -2811,226 +3884,535 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./H2COMetnl_VEMExcSSP_TDB3LYP.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      9        Max. recs in file   =     90574
+ Max. records in memory =      9        Max. recs in file   =    640385
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.40            12402146
+           Heap Space remaining (MW):       12.34            12336612
           Stack Space remaining (MW):       13.11            13106780
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0          1   -114.5426961094 -1.46D+02  0.00D+00             346.3
- d= 0,ls=0.0          2   -114.5426961094  0.00D+00  0.00D+00             346.7
+ d= 0,ls=0.0          1   -114.5425963840 -1.46D+02  0.00D+00             240.4
+ d= 0,ls=0.0          2   -114.5425963840  0.00D+00  0.00D+00             240.6
 
 
-         Total DFT energy =     -114.542696109387
-      One electron energy =     -217.864371990506
-           Coulomb energy =       86.523020518284
-    Exchange-Corr. energy =      -14.715682533003
+         Total DFT energy =     -114.542596384034
+      One electron energy =     -217.860672479029
+           Coulomb energy =       86.521253454548
+    Exchange-Corr. energy =      -14.715570306995
  Nuclear repulsion energy =       31.351889783871
 
- Numeric. integr. density =       16.000000799068
+             COSMO energy =        0.160503163570
+
+ Numeric. integr. density =       16.000000799351
 
-     Total iterative time =      1.1s
+     Total iterative time =      0.5s
 
 
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.915449D+01
-              MO Center=  4.7D-18,  2.2D-15,  6.7D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.915444D+01
+              MO Center=  1.6D-19,  1.9D-15,  6.7D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.551756  1 O  s                  2      0.466321  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.028392D+01
-              MO Center= -6.6D-18, -1.6D-13, -5.3D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.028394D+01
+              MO Center= -5.9D-17, -1.5D-13, -5.3D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.563594  2 C  s                 25      0.459643  2 C  s          
+    24      0.563595  2 C  s                 25      0.459642  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.081668D+00
-              MO Center=  1.1D-16,  9.5D-12,  3.3D-01, r^2= 4.8D-01
+ Vector    3  Occ=2.000000D+00  E=-1.081567D+00
+              MO Center=  1.5D-16,  9.6D-12,  3.3D-01, r^2= 4.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.502229  1 O  s                 10      0.337695  1 O  s          
-    29      0.255732  2 C  s                  2     -0.174323  1 O  s          
-
- Vector    4  Occ=2.000000D+00  E=-6.418403D-01
-              MO Center= -2.1D-16, -8.9D-10, -5.9D-01, r^2= 1.3D+00
+     6      0.502222  1 O  s                 10      0.337581  1 O  s          
+    29      0.255810  2 C  s                  2     -0.174312  1 O  s          
+     9     -0.113734  1 O  pz                32      0.109585  2 C  pz         
+     1     -0.108591  1 O  s                 25     -0.097920  2 C  s          
+    28      0.093688  2 C  pz                33      0.089424  2 C  s          
+
+ Vector    4  Occ=2.000000D+00  E=-6.419654D-01
+              MO Center= -1.7D-15, -8.9D-10, -5.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.422612  2 C  s                 33      0.324573  2 C  s          
-    10     -0.261205  1 O  s                  6     -0.242985  1 O  s          
-
- Vector    5  Occ=2.000000D+00  E=-5.057108D-01
-              MO Center= -1.0D-16, -1.5D-10, -3.6D-01, r^2= 1.3D+00
+    29      0.422453  2 C  s                 33      0.324454  2 C  s          
+    10     -0.260853  1 O  s                  6     -0.242881  1 O  s          
+    25     -0.146720  2 C  s                 32     -0.136993  2 C  pz         
+    47      0.110543  3 H  s                 50      0.110543  4 H  s          
+    48      0.106052  3 H  s                 51      0.106052  4 H  s          
+
+ Vector    5  Occ=2.000000D+00  E=-5.057940D-01
+              MO Center= -3.9D-16, -1.4D-10, -3.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.310575  2 C  py                 8      0.216117  1 O  py         
-    27      0.199050  2 C  py                35      0.173752  2 C  py         
-    12      0.157596  1 O  py         
-
- Vector    6  Occ=2.000000D+00  E=-4.740171D-01
-              MO Center=  4.0D-16,  4.8D-10,  4.3D-01, r^2= 1.2D+00
+    31      0.310623  2 C  py                 8      0.215866  1 O  py         
+    27      0.199093  2 C  py                35      0.173763  2 C  py         
+    12      0.157249  1 O  py                 4      0.146794  1 O  py         
+    48      0.128643  3 H  s                 51     -0.128643  4 H  s          
+    47      0.116149  3 H  s                 50     -0.116149  4 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-4.739123D-01
+              MO Center= -4.2D-15,  4.7D-10,  4.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.341893  1 O  pz                10      0.317219  1 O  s          
-    32     -0.254366  2 C  pz                 5      0.242634  1 O  pz         
-    13      0.217130  1 O  pz                 6      0.192378  1 O  s          
-    28     -0.175426  2 C  pz         
-
- Vector    7  Occ=2.000000D+00  E=-4.203847D-01
-              MO Center= -8.3D-16,  1.5D-12,  2.9D-01, r^2= 9.5D-01
+     9      0.341992  1 O  pz                10      0.317895  1 O  s          
+    32     -0.254285  2 C  pz                 5      0.242690  1 O  pz         
+    13      0.216866  1 O  pz                 6      0.192719  1 O  s          
+    28     -0.175345  2 C  pz                36     -0.124961  2 C  pz         
+    14      0.108712  1 O  s                 48      0.069142  3 H  s          
+
+ Vector    7  Occ=2.000000D+00  E=-4.202503D-01
+              MO Center=  2.7D-15,  1.5D-12,  2.9D-01, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.354875  1 O  px                11      0.295586  1 O  px         
-    30      0.245705  2 C  px                 3      0.241199  1 O  px         
-    26      0.156324  2 C  px                34      0.154608  2 C  px         
-
- Vector    8  Occ=2.000000D+00  E=-2.842856D-01
-              MO Center=  2.3D-18,  1.8D-10,  1.0D-01, r^2= 1.6D+00
+     7      0.354811  1 O  px                11      0.295390  1 O  px         
+    30      0.245857  2 C  px                 3      0.241143  1 O  px         
+    26      0.156413  2 C  px                34      0.154837  2 C  px         
+    43      0.068443  2 C  dxz               20     -0.041327  1 O  dxz        
+    15      0.032745  1 O  px         
+
+ Vector    8  Occ=2.000000D+00  E=-2.842759D-01
+              MO Center=  2.9D-17,  1.9D-10,  1.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.378638  1 O  py                12      0.371059  1 O  py         
-     4      0.262916  1 O  py                48     -0.176480  3 H  s          
-    51      0.176480  4 H  s          
-
- Vector    9  Occ=0.000000D+00  E=-6.366012D-02
-              MO Center=  2.1D-15, -6.7D-12, -3.0D-01, r^2= 2.0D+00
+     8      0.378830  1 O  py                12      0.371033  1 O  py         
+     4      0.263037  1 O  py                48     -0.176553  3 H  s          
+    51      0.176553  4 H  s                 49     -0.144643  3 H  s          
+    52      0.144643  4 H  s                 31     -0.129253  2 C  py         
+    45      0.116729  2 C  dyz               16      0.115267  1 O  py         
+
+ Vector    9  Occ=0.000000D+00  E=-6.364262D-02
+              MO Center= -1.6D-14, -6.6D-12, -3.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.559886  2 C  px                30      0.346399  2 C  px         
-    11     -0.338902  1 O  px                15     -0.303054  1 O  px         
-    38      0.283333  2 C  px                 7     -0.273395  1 O  px         
-    26      0.222182  2 C  px                 3     -0.189164  1 O  px         
-
- Vector   10  Occ=0.000000D+00  E= 1.738232D-02
-              MO Center=  1.4D-16,  2.5D-08, -2.4D-01, r^2= 8.6D+00
+    34      0.559839  2 C  px                30      0.346187  2 C  px         
+    11     -0.338974  1 O  px                15     -0.303105  1 O  px         
+    38      0.283593  2 C  px                 7     -0.273517  1 O  px         
+    26      0.222078  2 C  px                 3     -0.189252  1 O  px         
+    43     -0.066894  2 C  dxz        
+
+ Vector   10  Occ=0.000000D+00  E= 1.733664D-02
+              MO Center= -3.8D-14, -3.0D-10, -2.6D-01, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      2.282473  2 C  s                 14     -1.520283  1 O  s          
-    17      0.446557  1 O  pz                36      0.446603  2 C  pz         
-    40      0.321779  2 C  pz                29     -0.192439  2 C  s          
-    10     -0.160194  1 O  s          
-
- Vector   11  Occ=0.000000D+00  E= 3.851179D-02
-              MO Center= -5.0D-16, -8.5D-10, -1.0D+00, r^2= 9.3D+00
+    37      2.280442  2 C  s                 14     -1.513909  1 O  s          
+    17      0.444421  1 O  pz                36      0.446222  2 C  pz         
+    40      0.312943  2 C  pz                29     -0.193284  2 C  s          
+    10     -0.158364  1 O  s                 33      0.122307  2 C  s          
+    49     -0.117115  3 H  s                 52     -0.117115  4 H  s          
+
+ Vector   11  Occ=0.000000D+00  E= 3.843552D-02
+              MO Center= -4.2D-15, -2.7D-10, -1.0D+00, r^2= 9.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      1.398160  2 C  pz                14     -1.112363  1 O  s          
-    33      0.768108  2 C  s                 37      0.272684  2 C  s          
-    10     -0.236315  1 O  s                 17      0.194878  1 O  pz         
-
- Vector   12  Occ=0.000000D+00  E= 4.914890D-02
-              MO Center=  2.9D-17, -1.8D-08, -5.8D-01, r^2= 1.0D+01
+    40      1.401439  2 C  pz                14     -1.125071  1 O  s          
+    33      0.768532  2 C  s                 37      0.290616  2 C  s          
+    10     -0.237362  1 O  s                 17      0.195828  1 O  pz         
+    49      0.143274  3 H  s                 52      0.143274  4 H  s          
+    36      0.141882  2 C  pz                 6     -0.127288  1 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 4.905740D-02
+              MO Center=  8.1D-18,  6.5D-10, -5.8D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.484252  2 C  py                49     -0.397793  3 H  s          
-    52      0.397793  4 H  s                 16     -0.246453  1 O  py         
-    31     -0.187960  2 C  py                35     -0.166458  2 C  py         
-
- Vector   13  Occ=0.000000D+00  E= 6.599991D-02
-              MO Center= -4.5D-16, -2.3D-13, -5.4D-01, r^2= 9.2D+00
+    39      1.484174  2 C  py                49     -0.396564  3 H  s          
+    52      0.396564  4 H  s                 16     -0.247523  1 O  py         
+    31     -0.188110  2 C  py                35     -0.166697  2 C  py         
+    48      0.091491  3 H  s                 51     -0.091491  4 H  s          
+    27     -0.090417  2 C  py                12      0.051904  1 O  py         
+
+ Vector   13  Occ=0.000000D+00  E= 6.602875D-02
+              MO Center=  3.2D-14, -2.2D-13, -5.4D-01, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.203233  2 C  px                34     -0.443749  2 C  px         
-    30     -0.168797  2 C  px         
+    38      1.203847  2 C  px                34     -0.443634  2 C  px         
+    30     -0.168990  2 C  px                26     -0.128904  2 C  px         
+    11      0.077017  1 O  px                15     -0.048355  1 O  px         
 
- Vector   14  Occ=0.000000D+00  E= 1.440980D-01
-              MO Center= -2.1D-16, -6.3D-09, -1.3D+00, r^2= 5.4D+00
+ Vector   14  Occ=0.000000D+00  E= 1.438636D-01
+              MO Center=  1.5D-14, -2.7D-09, -1.3D+00, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49     -2.184271  3 H  s                 52     -2.184271  4 H  s          
-    33      2.009962  2 C  s                 37      1.763792  2 C  s          
-    40     -0.911533  2 C  pz                36     -0.856870  2 C  pz         
-    14      0.431870  1 O  s                 48     -0.236474  3 H  s          
-    51     -0.236474  4 H  s                 17      0.201636  1 O  pz         
-
- Vector   15  Occ=0.000000D+00  E= 1.668196D-01
-              MO Center=  1.6D-16,  2.8D-10,  1.2D+00, r^2= 5.5D+00
+    49     -2.186422  3 H  s                 52     -2.186422  4 H  s          
+    33      2.006307  2 C  s                 37      1.766492  2 C  s          
+    40     -0.909951  2 C  pz                36     -0.858109  2 C  pz         
+    14      0.433954  1 O  s                 48     -0.236626  3 H  s          
+    51     -0.236626  4 H  s                 17      0.195723  1 O  pz         
+
+ Vector   15  Occ=0.000000D+00  E= 1.671056D-01
+              MO Center=  1.1D-14, -7.6D-11,  1.2D+00, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.188747  1 O  pz                33      1.149506  2 C  s          
-    14     -1.093658  1 O  s                 49      0.839549  3 H  s          
-    52      0.839549  4 H  s                 37     -0.531728  2 C  s          
-    36      0.332743  2 C  pz                40     -0.273216  2 C  pz         
-    13     -0.264167  1 O  pz         
-
- Vector   16  Occ=0.000000D+00  E= 1.866707D-01
-              MO Center= -3.7D-17, -9.3D-11, -1.6D-01, r^2= 6.2D+00
+    17      2.188430  1 O  pz                33      1.151748  2 C  s          
+    14     -1.091506  1 O  s                 49      0.833284  3 H  s          
+    52      0.833284  4 H  s                 37     -0.525886  2 C  s          
+    36      0.327785  2 C  pz                40     -0.273339  2 C  pz         
+    13     -0.265736  1 O  pz                10     -0.104617  1 O  s          
+
+ Vector   16  Occ=0.000000D+00  E= 1.866271D-01
+              MO Center= -5.1D-17,  1.9D-09, -1.6D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      1.688064  3 H  s                 52     -1.688064  4 H  s          
-    16     -1.042984  1 O  py                35     -0.683909  2 C  py         
-    12      0.505515  1 O  py                39     -0.288679  2 C  py         
-    31     -0.190282  2 C  py                 8      0.151716  1 O  py         
-
- Vector   17  Occ=0.000000D+00  E= 2.062052D-01
-              MO Center=  1.5D-15, -1.8D-14,  4.8D-01, r^2= 7.0D+00
+    49      1.697210  3 H  s                 52     -1.697210  4 H  s          
+    16     -1.035307  1 O  py                35     -0.689887  2 C  py         
+    12      0.505003  1 O  py                39     -0.298225  2 C  py         
+    31     -0.190880  2 C  py                 8      0.151645  1 O  py         
+     4      0.134161  1 O  py                27     -0.115580  2 C  py         
+
+ Vector   17  Occ=0.000000D+00  E= 2.063733D-01
+              MO Center=  1.4D-14, -1.5D-14,  4.9D-01, r^2= 7.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.939241  1 O  px                38     -1.061897  2 C  px         
-    11     -0.533581  1 O  px                34     -0.209945  2 C  px         
+    15      1.939267  1 O  px                38     -1.061123  2 C  px         
+    11     -0.533636  1 O  px                34     -0.210166  2 C  px         
+     7     -0.145711  1 O  px                 3     -0.135029  1 O  px         
+    30      0.095087  2 C  px         
 
- Vector   18  Occ=0.000000D+00  E= 2.252027D-01
-              MO Center=  5.2D-17,  3.8D-08, -2.2D-01, r^2= 8.8D+00
+ Vector   18  Occ=0.000000D+00  E= 2.251952D-01
+              MO Center=  6.4D-17,  1.2D-09, -2.2D-01, r^2= 8.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49     -2.180998  3 H  s                 52      2.180998  4 H  s          
-    39      2.087488  2 C  py                16     -1.890053  1 O  py         
-    35      1.503645  2 C  py                31      0.206929  2 C  py         
-    48     -0.189494  3 H  s                 51      0.189494  4 H  s          
-    27      0.165146  2 C  py         
-
- Vector   19  Occ=0.000000D+00  E= 2.583430D-01
-              MO Center= -2.6D-15, -3.4D-08,  5.8D-01, r^2= 7.3D+00
+    49     -2.173947  3 H  s                 52      2.173947  4 H  s          
+    39      2.086089  2 C  py                16     -1.894094  1 O  py         
+    35      1.500506  2 C  py                31      0.206384  2 C  py         
+    48     -0.189582  3 H  s                 51      0.189583  4 H  s          
+    27      0.164750  2 C  py                12      0.143168  1 O  py         
+
+ Vector   19  Occ=0.000000D+00  E= 2.584738D-01
+              MO Center=  3.7D-15,  2.9D-11,  5.8D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.608139  1 O  s                 37     -2.983827  2 C  s          
+    40     -1.622085  2 C  pz                10     -1.560599  1 O  s          
+    33     -1.369207  2 C  s                 17     -0.781764  1 O  pz         
+     6     -0.199214  1 O  s                 49      0.130593  3 H  s          
+    52      0.130593  4 H  s                 32      0.129484  2 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 3.354055D-01
+              MO Center= -4.6D-15, -8.5D-11, -8.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      5.169342  1 O  s                 33     -3.850559  2 C  s          
+    36     -3.242026  2 C  pz                37     -1.853871  2 C  s          
+    17     -1.779428  1 O  pz                10      1.433990  1 O  s          
+    13     -1.094374  1 O  pz                48     -0.315786  3 H  s          
+    51     -0.315786  4 H  s                 29     -0.243431  2 C  s          
+
+ Vector   21  Occ=0.000000D+00  E= 4.639547D-01
+              MO Center= -7.5D-15, -9.4D-09, -9.7D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      2.872460  1 O  s                 33     -2.533888  2 C  s          
+    49     -2.060450  3 H  s                 52     -2.060450  4 H  s          
+    48      1.297183  3 H  s                 51      1.297183  4 H  s          
+    40     -0.949846  2 C  pz                17     -0.922446  1 O  pz         
+    37      0.860430  2 C  s                 36     -0.660075  2 C  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 4.777799D-01
+              MO Center= -2.1D-17,  8.7D-09, -4.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      1.821661  2 C  py                48     -1.403876  3 H  s          
+    51      1.403876  4 H  s                 49      1.031238  3 H  s          
+    52     -1.031238  4 H  s                 39     -0.784402  2 C  py         
+    12     -0.426971  1 O  py                16     -0.154295  1 O  py         
+     8     -0.133538  1 O  py                31      0.104712  2 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 5.119103D-01
+              MO Center= -6.6D-15, -5.9D-13, -5.6D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.726307  2 C  px                30     -0.907089  2 C  px         
+    38     -0.645483  2 C  px                26     -0.254252  2 C  px         
+    11     -0.170433  1 O  px                15     -0.165389  1 O  px         
+    43     -0.057208  2 C  dxz                7      0.050583  1 O  px         
+    20      0.029492  1 O  dxz        
+
+ Vector   24  Occ=0.000000D+00  E= 6.109567D-01
+              MO Center=  9.2D-16, -4.5D-09, -8.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.437519  2 C  s                 49     -1.730840  3 H  s          
+    52     -1.730840  4 H  s                 36     -1.018845  2 C  pz         
+    37      1.006606  2 C  s                 32      0.993708  2 C  pz         
+    29     -0.744844  2 C  s                 14     -0.681077  1 O  s          
+    13      0.675794  1 O  pz                10     -0.343576  1 O  s          
+
+ Vector   25  Occ=0.000000D+00  E= 6.288051D-01
+              MO Center= -7.4D-17,  5.4D-09, -6.8D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      3.256119  2 C  py                49     -2.754037  3 H  s          
+    52      2.754037  4 H  s                 39      1.049077  2 C  py         
+    31     -1.034417  2 C  py                16     -1.004134  1 O  py         
+    12     -0.303534  1 O  py                27     -0.268822  2 C  py         
+    48      0.147564  3 H  s                 51     -0.147564  4 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 7.591666D-01
+              MO Center=  5.4D-15,  8.4D-11,  2.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      5.614323  1 O  s                 37     -2.986139  2 C  s          
-    40     -1.622422  2 C  pz                10     -1.558808  1 O  s          
-    33     -1.374473  2 C  s                 17     -0.784527  1 O  pz         
-     6     -0.199220  1 O  s          
+    33      6.274208  2 C  s                 14     -4.234304  1 O  s          
+    17      2.187404  1 O  pz                29     -1.919418  2 C  s          
+    36      1.904386  2 C  pz                37      1.000960  2 C  s          
+    10     -0.721872  1 O  s                 32     -0.552077  2 C  pz         
+    44     -0.324450  2 C  dyy               41     -0.285065  2 C  dxx        
+
+ Vector   27  Occ=0.000000D+00  E= 9.973482D-01
+              MO Center=  8.1D-15,  1.6D-12,  7.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.166243  2 C  s                 14     -2.975003  1 O  s          
+    13      2.928526  1 O  pz                10     -2.371817  1 O  s          
+    36      2.097463  2 C  pz                 9     -0.673706  1 O  pz         
+    37      0.648698  2 C  s                 32      0.404027  2 C  pz         
+    46      0.385748  2 C  dzz                6      0.263635  1 O  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.043236D+00
+              MO Center= -5.0D-15,  2.4D-12,  6.9D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.870656  1 O  px                15     -1.201774  1 O  px         
+     7     -0.855277  1 O  px                38      0.495544  2 C  px         
+     3     -0.262251  1 O  px                30     -0.159269  2 C  px         
+    34     -0.156519  2 C  px                20      0.040373  1 O  dxz        
 
- Vector   20  Occ=0.000000D+00  E= 3.356099D-01
-              MO Center=  3.3D-15, -2.0D-09, -8.5D-01, r^2= 4.4D+00
+ Vector   29  Occ=0.000000D+00  E= 1.067886D+00
+              MO Center=  2.4D-16, -1.1D-11,  7.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      5.167139  1 O  s                 33     -3.852408  2 C  s          
-    36     -3.242151  2 C  pz                37     -1.850755  2 C  s          
-    17     -1.778090  1 O  pz                10      1.435935  1 O  s          
-    13     -1.095555  1 O  pz                48     -0.314413  3 H  s          
-    51     -0.314413  4 H  s                 29     -0.243320  2 C  s          
+    12      1.992432  1 O  py                16     -1.210225  1 O  py         
+     8     -0.822532  1 O  py                39      0.605094  2 C  py         
+    35     -0.355641  2 C  py                45     -0.310230  2 C  dyz        
+     4     -0.242502  1 O  py                48      0.209213  3 H  s          
+    51     -0.209213  4 H  s                 31     -0.201584  2 C  py         
+
+ Vector   30  Occ=0.000000D+00  E= 1.213070D+00
+              MO Center=  3.5D-17,  2.2D-12, -5.1D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.715814  2 C  dxy               19      0.127636  1 O  dxy        
 
- Vector   21  Occ=0.000000D+00  E= 4.640684D-01
-              MO Center= -6.6D-15, -2.2D-08, -9.7D-01, r^2= 4.4D+00
+ Vector   31  Occ=0.000000D+00  E= 1.328900D+00
+              MO Center= -6.6D-15,  2.1D-10,  6.7D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.543924  1 O  s                 14     -3.127637  1 O  s          
+     6     -1.605435  1 O  s                 37      1.344392  2 C  s          
+    40      0.803109  2 C  pz                36     -0.726532  2 C  pz         
+    32     -0.463878  2 C  pz                13     -0.461495  1 O  pz         
+    33     -0.456483  2 C  s                 29     -0.390988  2 C  s          
+
+ Vector   32  Occ=0.000000D+00  E= 1.355144D+00
+              MO Center=  1.2D-15, -2.5D-12, -3.6D-01, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.776229  2 C  dxz               11     -0.541799  1 O  px         
+    34      0.300437  2 C  px                20     -0.245313  1 O  dxz        
+    15      0.194916  1 O  px                38     -0.128865  2 C  px         
+     7     -0.063175  1 O  px                 3     -0.055029  1 O  px         
+    30     -0.038030  2 C  px         
+
+ Vector   33  Occ=0.000000D+00  E= 1.485936D+00
+              MO Center=  3.2D-15, -2.8D-09, -6.3D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.028705  2 C  s                 48     -1.257075  3 H  s          
+    51     -1.257075  4 H  s                 44      0.970997  2 C  dyy        
+    10     -0.957456  1 O  s                 41     -0.934073  2 C  dxx        
+    49      0.556916  3 H  s                 52      0.556916  4 H  s          
+    13      0.510711  1 O  pz                14     -0.504563  1 O  s          
+
+ Vector   34  Occ=0.000000D+00  E= 1.529688D+00
+              MO Center=  1.5D-16,  8.9D-10, -5.4D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.901038  2 C  dyz               48      1.483362  3 H  s          
+    51     -1.483362  4 H  s                 35     -1.014266  2 C  py         
+    49     -0.680658  3 H  s                 52      0.680658  4 H  s          
+    39      0.331550  2 C  py                31     -0.242668  2 C  py         
+    47     -0.231906  3 H  s                 50      0.231906  4 H  s          
+
+ Vector   35  Occ=0.000000D+00  E= 1.900804D+00
+              MO Center=  4.0D-16, -3.5D-10, -5.9D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.713944  2 C  s                 14     -1.887551  1 O  s          
+    36      1.642192  2 C  pz                46      1.206145  2 C  dzz        
+    10     -1.057977  1 O  s                 17      0.816382  1 O  pz         
+    41     -0.780592  2 C  dxx               44     -0.683341  2 C  dyy        
+     9      0.618063  1 O  pz                37      0.538771  2 C  s          
+
+ Vector   36  Occ=0.000000D+00  E= 2.304675D+00
+              MO Center=  3.7D-16,  2.6D-08, -1.0D+00, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.614090  3 H  s                 51      1.614090  4 H  s          
+    49     -1.526384  3 H  s                 52     -1.526384  4 H  s          
+    47     -0.976338  3 H  s                 50     -0.976338  4 H  s          
+    37      0.795780  2 C  s                 32      0.781065  2 C  pz         
+    14      0.492429  1 O  s                 28     -0.484025  2 C  pz         
+
+ Vector   37  Occ=0.000000D+00  E= 2.348023D+00
+              MO Center= -2.4D-18, -2.5D-08, -7.6D-01, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.482287  3 H  s                 52     -1.482287  4 H  s          
+    48     -1.321451  3 H  s                 51      1.321452  4 H  s          
+    31      1.001064  2 C  py                47      0.834994  3 H  s          
+    50     -0.834994  4 H  s                 27     -0.726686  2 C  py         
+    35     -0.675667  2 C  py                39     -0.603091  2 C  py         
+
+ Vector   38  Occ=0.000000D+00  E= 2.593610D+00
+              MO Center=  7.7D-15,  9.8D-13, -4.7D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.467387  2 C  px                26     -1.263290  2 C  px         
+    34     -0.884739  2 C  px                20     -0.432789  1 O  dxz        
+    43     -0.239919  2 C  dxz               38      0.218081  2 C  px         
+    15      0.109644  1 O  px                11      0.062330  1 O  px         
+     7     -0.039798  1 O  px                 3     -0.025714  1 O  px         
+
+ Vector   39  Occ=0.000000D+00  E= 2.821248D+00
+              MO Center=  9.0D-16,  1.7D-12,  6.5D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      2.866550  1 O  s                 33     -2.531295  2 C  s          
-    49     -2.059376  3 H  s                 52     -2.059376  4 H  s          
-    48      1.297444  3 H  s                 51      1.297444  4 H  s          
-    40     -0.949610  2 C  pz                17     -0.920217  1 O  pz         
-    37      0.862099  2 C  s                 36     -0.656310  2 C  pz         
+    19      1.734516  1 O  dxy               42     -0.284287  2 C  dxy        
 
- Vector   22  Occ=0.000000D+00  E= 4.779030D-01
-              MO Center= -2.4D-17,  1.9D-08, -4.1D-01, r^2= 4.0D+00
+ Vector   40  Occ=0.000000D+00  E= 2.825113D+00
+              MO Center= -2.3D-15, -2.8D-11,  4.9D-01, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.256431  2 C  s                 21     -0.831576  1 O  dyy        
+    18      0.800100  1 O  dxx               41     -0.605370  2 C  dxx        
+    14     -0.483299  1 O  s                 29      0.425749  2 C  s          
+    32      0.391843  2 C  pz                28     -0.288577  2 C  pz         
+    46     -0.277337  2 C  dzz               44     -0.268322  2 C  dyy        
+
+ Vector   41  Occ=0.000000D+00  E= 3.018691D+00
+              MO Center= -3.0D-15,  3.2D-09, -6.0D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.268748  2 C  s                 44     -1.571615  2 C  dyy        
+    14     -1.545120  1 O  s                 29      1.439498  2 C  s          
+    46     -1.343622  2 C  dzz               41     -1.234568  2 C  dxx        
+    17      0.668737  1 O  pz                47      0.527848  3 H  s          
+    50      0.527848  4 H  s                 25     -0.516939  2 C  s          
+
+ Vector   42  Occ=0.000000D+00  E= 3.076368D+00
+              MO Center= -1.1D-15, -2.4D-09, -7.0D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.581903  2 C  py                35     -1.359481  2 C  py         
+    27     -1.151158  2 C  py                47     -0.765599  3 H  s          
+    50      0.765599  4 H  s                 48      0.629825  3 H  s          
+    51     -0.629825  4 H  s                 45     -0.561924  2 C  dyz        
+    16      0.320628  1 O  py                49      0.321744  3 H  s          
+
+ Vector   43  Occ=0.000000D+00  E= 3.237851D+00
+              MO Center=  1.0D-14, -3.8D-10, -5.4D-02, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.857409  2 C  pz                33     -1.738104  2 C  s          
+    14      1.532860  1 O  s                 46      1.428005  2 C  dzz        
+    28     -1.125085  2 C  pz                36     -0.882245  2 C  pz         
+    29     -0.820524  2 C  s                 41      0.710645  2 C  dxx        
+     9      0.683622  1 O  pz                17     -0.612186  1 O  pz         
+
+ Vector   44  Occ=0.000000D+00  E= 3.309427D+00
+              MO Center= -1.4D-14,  1.9D-12,  4.9D-01, r^2= 7.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      1.822675  2 C  py                48     -1.403796  3 H  s          
-    51      1.403796  4 H  s                 49      1.030360  3 H  s          
-    52     -1.030360  4 H  s                 39     -0.783902  2 C  py         
-    12     -0.426766  1 O  py                16     -0.154835  1 O  py         
+    20      1.827805  1 O  dxz               43      0.944795  2 C  dxz        
+    30      0.732328  2 C  px                11     -0.419051  1 O  px         
+    26     -0.410713  2 C  px                15      0.171419  1 O  px         
+    34     -0.170546  2 C  px         
 
- Vector   23  Occ=0.000000D+00  E= 5.119019D-01
-              MO Center=  6.3D-16, -6.0D-13, -5.6D-01, r^2= 3.6D+00
+ Vector   45  Occ=0.000000D+00  E= 3.364085D+00
+              MO Center= -1.0D-17,  4.8D-10,  4.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.822829  1 O  dyz               45      1.185472  2 C  dyz        
+    31      0.482493  2 C  py                12     -0.449168  1 O  py         
+    49      0.343583  3 H  s                 52     -0.343583  4 H  s          
+    47      0.333169  3 H  s                 50     -0.333169  4 H  s          
+    48     -0.327347  3 H  s                 51      0.327347  4 H  s          
+
+ Vector   46  Occ=0.000000D+00  E= 3.769166D+00
+              MO Center= -1.2D-15,  1.5D-10,  6.0D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.609801  1 O  s                 32     -2.025375  2 C  pz         
+    13     -1.817143  1 O  pz                46     -1.363677  2 C  dzz        
+    33     -1.246329  2 C  s                 23      1.207049  1 O  dzz        
+    21     -0.633759  1 O  dyy               18     -0.585342  1 O  dxx        
+    29     -0.572865  2 C  s                 28      0.450552  2 C  pz         
+
+ Vector   47  Occ=0.000000D+00  E= 4.953890D+00
+              MO Center=  1.5D-16, -8.2D-13,  6.6D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.558723  1 O  px                 3     -1.278679  1 O  px         
+    11     -0.922149  1 O  px                15      0.442975  1 O  px         
+    38     -0.194939  2 C  px                43     -0.147568  2 C  dxz        
+    34      0.117748  2 C  px                30     -0.061513  2 C  px         
+    20     -0.047257  1 O  dxz               26      0.036288  2 C  px         
+
+ Vector   48  Occ=0.000000D+00  E= 5.002454D+00
+              MO Center=  2.4D-16, -1.1D-11,  6.5D-01, r^2= 5.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.583064  1 O  py                 4     -1.279048  1 O  py         
+    12     -0.972378  1 O  py                16      0.392197  1 O  py         
+    35      0.342982  2 C  py                45     -0.292915  2 C  dyz        
+    39     -0.180371  2 C  py                48     -0.138942  3 H  s          
+    51      0.138942  4 H  s                 22     -0.069448  1 O  dyz        
+
+ Vector   49  Occ=0.000000D+00  E= 5.548544D+00
+              MO Center= -9.3D-16, -2.1D-11,  7.5D-01, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.983692  1 O  pz                10     -1.954898  1 O  s          
+    14      1.431790  1 O  s                 32      1.227274  2 C  pz         
+     5     -1.186689  1 O  pz                46      0.968815  2 C  dzz        
+     6     -0.955357  1 O  s                 21      0.758696  1 O  dyy        
+    18      0.743042  1 O  dxx               37     -0.535078  2 C  s          
+
+ Vector   50  Occ=0.000000D+00  E= 6.384209D+00
+              MO Center=  1.7D-15,  4.6D-11,  4.2D-01, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.227347  1 O  s                 23     -1.899003  1 O  dzz        
+    18     -1.386522  1 O  dxx               21     -1.373976  1 O  dyy        
+     9      1.148885  1 O  pz                10      1.004409  1 O  s          
+    32      0.994519  2 C  pz                46      0.854741  2 C  dzz        
+     2     -0.639226  1 O  s                 14     -0.586044  1 O  s          
+
+ Vector   51  Occ=0.000000D+00  E= 2.637789D+01
+              MO Center= -3.0D-17,  4.7D-13, -5.2D-01, r^2= 1.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.572853  2 C  s                 24     -2.112682  2 C  s          
+    33     -1.152177  2 C  s                 29     -1.087339  2 C  s          
+    46      0.668561  2 C  dzz               44      0.665004  2 C  dyy        
+    41      0.646976  2 C  dxx               14      0.608581  1 O  s          
+    17     -0.262207  1 O  pz                37     -0.176994  2 C  s          
+
+ Vector   52  Occ=0.000000D+00  E= 5.530054D+01
+              MO Center=  2.7D-18,  1.2D-13,  6.7D-01, r^2= 7.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.726289  2 C  px                30     -0.907082  2 C  px         
-    38     -0.645383  2 C  px                26     -0.254242  2 C  px         
-    11     -0.170261  1 O  px                15     -0.165471  1 O  px         
+     2      2.716921  1 O  s                  1     -2.322195  1 O  s          
+     6     -1.092194  1 O  s                 23      0.614100  1 O  dzz        
+    18      0.568347  1 O  dxx               21      0.567123  1 O  dyy        
+    10     -0.467876  1 O  s                 14      0.277263  1 O  s          
+    37     -0.125635  2 C  s                 32     -0.105664  2 C  pz         
 
 
  center of mass
@@ -3048,21 +4430,21 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000     -8.000000     -8.000000     16.000000
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.341711     -0.670853     -0.670853     -0.000004
+     1   0 0 1     -1.337484     -0.668740     -0.668740     -0.000004
 
-     2   2 0 0     -8.722912     -4.361456     -4.361456      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   2 0 0     -8.723205     -4.361602     -4.361602      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -8.532923     -7.401966     -7.401966      6.271009
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -9.148136    -18.483236    -18.483236     27.818335
+     2   0 2 0     -8.534906     -7.402958     -7.402958      6.271009
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -9.149886    -18.484111    -18.484111     27.818335
 
 
- Parallel integral file used      11 records with       0 large values
+ Parallel integral file used      10 records with       0 large values
 
                                 NWChem TDDFT Module
                                 -------------------
@@ -3070,18 +4452,18 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
             General Information
             -------------------
-           No. of orbitals :   104
-            Alpha orbitals :    52
-             Beta orbitals :    52
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :    52
+           No. of orbitals :     104
+            Alpha orbitals :      52
+             Beta orbitals :      52
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      52
         Use of symmetry is : off
       Symmetry adaption is : off
-         Schwarz screening : 0.10D-07
+         Schwarz screening :  0.10D-07
 
               XC Information
               --------------
@@ -3096,17 +4478,17 @@ File balance: exchanges=     0  moved=     0  time=   0.0
              -----------------
           Calculation type : TDDFT             
          Wavefunction type : Restricted singlets
-          No. of electrons :    16
-           Alpha electrons :     8
-            Beta electrons :     8
-              No. of roots :    10
-          Max subspacesize :  6000
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :      16
+           Alpha electrons :       8
+            Beta electrons :       8
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
+        Davidson threshold :  0.10D-03
 
  solvent parameters
  solvname_short: methanol
@@ -3158,15 +4540,15 @@ File balance: exchanges=     0  moved=     0  time=   0.0
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
     1    1    8    9 a        -0.284    -0.064     6.004
-    2    1    8   10 a        -0.284     0.017     8.209
-    3    1    8   11 a        -0.284     0.039     8.784
-    4    1    8   12 a        -0.284     0.049     9.073
+    2    1    8   10 a        -0.284     0.017     8.207
+    3    1    8   11 a        -0.284     0.038     8.781
+    4    1    8   12 a        -0.284     0.049     9.070
     5    1    8   13 a        -0.284     0.066     9.532
-    6    1    7    9 a        -0.420    -0.064     9.707
-    7    1    6    9 a        -0.474    -0.064    11.166
-    8    1    8   14 a        -0.284     0.144    11.657
-    9    1    7   10 a        -0.420     0.017    11.912
-   10    1    5    9 a        -0.506    -0.064    12.029
+    6    1    7    9 a        -0.420    -0.064     9.704
+    7    1    6    9 a        -0.474    -0.064    11.164
+    8    1    8   14 a        -0.284     0.144    11.650
+    9    1    7   10 a        -0.420     0.017    11.907
+   10    1    5    9 a        -0.506    -0.064    12.032
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -3174,133 +4556,164 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.59E+00   0.10+100        7.1
-    2     30       0     0.13E+00   0.48E-01       13.4
-    3     50       0     0.32E-01   0.86E-02       13.5
-    4     70       2     0.12E-01   0.47E-03       13.4
-    5     86       4     0.46E-02   0.61E-04       10.9
-    6     98       6     0.17E-02   0.66E-05        8.4
-    7    106       9     0.47E-03   0.71E-06        6.1
-    8    108       9     0.14E-03   0.50E-07        2.5
-    9    110      10     0.89E-04   0.36E-08        2.6
+    1     10       0     0.59E+00   0.10+100        4.5
+    2     30       0     0.13E+00   0.48E-01        7.8
+    3     50       0     0.32E-01   0.86E-02        8.0
+    4     70       2     0.12E-01   0.47E-03        7.6
+    5     86       4     0.46E-02   0.61E-04        6.1
+    6     98       6     0.17E-02   0.66E-05        5.0
+    7    106       9     0.47E-03   0.71E-06        4.1
+    8    108       9     0.14E-03   0.49E-07        2.6
+    9    110      10     0.86E-04   0.36E-08        2.5
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
 
-  Ground state a        -114.542696109387 a.u.
+  Ground state a        -114.542596384034 a.u.
 
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.148978106 a.u.                4.0539 eV 
+  Root   1 singlet a              0.148976707 a.u.                4.0539 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.66571  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.    8  a   ---  Virt.    9  a   -0.99802 X
-     Occ.    8  a   ---  Virt.   13  a    0.05283 X
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.66540  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000078
+     Magnetic Dipole                               0.0000019686
+     Total Oscillator Strength                     0.0000019764
+
+     Occ.    8  a   ---  Virt.    9  a   -0.99801 X
+     Occ.    8  a   ---  Virt.   13  a    0.05291 X
   ----------------------------------------------------------------------------
-  Root   2 singlet a              0.260562869 a.u.                7.0903 eV 
+  Root   2 singlet a              0.260538675 a.u.                7.0896 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.12760   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -1.69036  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00283
-
-     Occ.    8  a   ---  Virt.   10  a    0.99311 X
-     Occ.    8  a   ---  Virt.   11  a    0.10634 X
+     Transition Moments    X -0.00000   Y -0.13111   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  1.69513  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0029859711
+     Electric Quadrupole                           0.0000002706
+     Magnetic Dipole                               0.0000010688
+     Total Oscillator Strength                     0.0029873105
+
+     Occ.    8  a   ---  Virt.   10  a   -0.99297 X
+     Occ.    8  a   ---  Virt.   11  a   -0.10775 X
   ----------------------------------------------------------------------------
-  Root   3 singlet a              0.285524120 a.u.                7.7695 eV 
+  Root   3 singlet a              0.285408848 a.u.                7.7664 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.54173   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.82638  ZZ  0.00000
-     Dipole Oscillator Strength                         0.05586
-
-     Occ.    8  a   ---  Virt.   10  a   -0.10696 X
-     Occ.    8  a   ---  Virt.   11  a    0.99347 X
+     Transition Moments    X  0.00000   Y  0.54076   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.81828  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0556389410
+     Electric Quadrupole                           0.0000000829
+     Magnetic Dipole                               0.0000002857
+     Total Oscillator Strength                     0.0556393096
+
+     Occ.    8  a   ---  Virt.   10  a    0.10837 X
+     Occ.    8  a   ---  Virt.   11  a   -0.99331 X
   ----------------------------------------------------------------------------
-  Root   4 singlet a              0.296156616 a.u.                8.0588 eV 
+  Root   4 singlet a              0.296061978 a.u.                8.0563 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.52373
-     Transition Moments   XX  0.14309  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.91912  YZ  0.00000  ZZ  0.51201
-     Dipole Oscillator Strength                         0.05416
-
-     Occ.    8  a   ---  Virt.   12  a    0.99803 X
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.52347
+     Transition Moments   XX  0.14283  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  0.92098  YZ -0.00000  ZZ  0.51416
+     Dipole Oscillator Strength                    0.0540837837
+     Electric Quadrupole                           0.0000000209
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0540838046
+
+     Occ.    8  a   ---  Virt.   12  a    0.99805 X
   ----------------------------------------------------------------------------
-  Root   5 singlet a              0.310096909 a.u.                8.4382 eV 
+  Root   5 singlet a              0.310121479 a.u.                8.4388 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.15080  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.    8  a   ---  Virt.    9  a    0.05170 X
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.15129  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000036
+     Magnetic Dipole                               0.0000000072
+     Total Oscillator Strength                     0.0000000108
+
+     Occ.    8  a   ---  Virt.    9  a    0.05179 X
      Occ.    8  a   ---  Virt.   13  a    0.99760 X
   ----------------------------------------------------------------------------
-  Root   6 singlet a              0.343095010 a.u.                9.3361 eV 
+  Root   6 singlet a              0.343016691 a.u.                9.3340 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.03505   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  1.14187
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00028
+     Transition Moments    X -0.03558   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -1.14127
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0002894885
+     Electric Quadrupole                           0.0000002799
+     Magnetic Dipole                               0.0000073034
+     Total Oscillator Strength                     0.0002970719
 
-     Occ.    6  a   ---  Virt.    9  a    0.99618 X
-     Occ.    6  a   ---  Virt.   13  a   -0.05075 X
+     Occ.    6  a   ---  Virt.    9  a   -0.99618 X
+     Occ.    6  a   ---  Virt.   13  a    0.05081 X
   ----------------------------------------------------------------------------
-  Root   7 singlet a              0.356478762 a.u.                9.7003 eV 
+  Root   7 singlet a              0.356364491 a.u.                9.6972 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.77263
-     Transition Moments   XX  0.62433  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.27894  YZ  0.00000  ZZ -0.84175
-     Dipole Oscillator Strength                         0.14187
-
-     Occ.    4  a   ---  Virt.   10  a   -0.05963 X
-     Occ.    5  a   ---  Virt.   12  a   -0.05862 X
-     Occ.    5  a   ---  Virt.   16  a   -0.07211 X
-     Occ.    6  a   ---  Virt.   20  a    0.07348 X
-     Occ.    7  a   ---  Virt.    9  a   -0.93755 X
-     Occ.    7  a   ---  Virt.    9  a    0.09420 Y
-     Occ.    7  a   ---  Virt.   13  a   -0.06022 X
-     Occ.    8  a   ---  Virt.   16  a   -0.30049 X
-     Occ.    8  a   ---  Virt.   22  a    0.08216 X
+     Transition Moments    X -0.00000   Y  0.00000   Z -0.77249
+     Transition Moments   XX  0.62565  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.27827  YZ -0.00000  ZZ -0.84074
+     Dipole Oscillator Strength                    0.1417711296
+     Electric Quadrupole                           0.0000001319
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.1417712615
+
+     Occ.    4  a   ---  Virt.   10  a   -0.05964 X
+     Occ.    5  a   ---  Virt.   12  a   -0.05870 X
+     Occ.    5  a   ---  Virt.   16  a   -0.07213 X
+     Occ.    6  a   ---  Virt.   20  a    0.07340 X
+     Occ.    7  a   ---  Virt.    9  a   -0.93749 X
+     Occ.    7  a   ---  Virt.    9  a    0.09422 Y
+     Occ.    7  a   ---  Virt.   13  a   -0.06039 X
+     Occ.    8  a   ---  Virt.   16  a   -0.30084 X
+     Occ.    8  a   ---  Virt.   22  a    0.08218 X
   ----------------------------------------------------------------------------
-  Root   8 singlet a              0.368817194 a.u.               10.0360 eV 
+  Root   8 singlet a              0.368934198 a.u.               10.0392 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.60320  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
-
-     Occ.    5  a   ---  Virt.    9  a   -0.99600 X
-     Occ.    5  a   ---  Virt.   13  a    0.06208 X
+     Transition Moments   XX -0.00000  XY  0.60380  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000975
+     Magnetic Dipole                               0.0000012919
+     Total Oscillator Strength                     0.0000013894
+
+     Occ.    5  a   ---  Virt.    9  a   -0.99599 X
+     Occ.    5  a   ---  Virt.   13  a    0.06214 X
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.394709502 a.u.               10.7406 eV 
+  Root   9 singlet a              0.394569714 a.u.               10.7368 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.61351   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  1.08389  ZZ  0.00000
-     Dipole Oscillator Strength                         0.09904
-
-     Occ.    8  a   ---  Virt.   14  a    0.92942 X
-     Occ.    8  a   ---  Virt.   15  a    0.36089 X
+     Transition Moments    X -0.00000   Y  0.62007   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -1.11616  ZZ  0.00000
+     Dipole Oscillator Strength                    0.1011393959
+     Electric Quadrupole                           0.0000004075
+     Magnetic Dipole                               0.0000039218
+     Total Oscillator Strength                     0.1011437253
+
+     Occ.    8  a   ---  Virt.   14  a   -0.93614 X
+     Occ.    8  a   ---  Virt.   15  a   -0.34308 X
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.397112760 a.u.               10.8060 eV 
+  Root  10 singlet a              0.396953398 a.u.               10.8017 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.53776   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.12685
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.07656
+     Transition Moments    X  0.53690   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.12151
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0762844582
+     Electric Quadrupole                           0.0000000049
+     Magnetic Dipole                               0.0000000009
+     Total Oscillator Strength                     0.0762844640
 
-     Occ.    7  a   ---  Virt.   10  a   -0.99544 X
-     Occ.    7  a   ---  Virt.   11  a   -0.07838 X
+     Occ.    7  a   ---  Virt.   10  a   -0.99536 X
+     Occ.    7  a   ---  Virt.   11  a   -0.07941 X
 
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -114.542696109387
-        Excitation energy =      0.148978106268
-     Excited state energy =   -114.393718003119
+      Ground state energy =   -114.542596384034
+        Excitation energy =      0.148976706502
+     Excited state energy =   -114.393619677532
 
+  stored tddft:energy   -114.39361967753207     
  fn_civecs: ./H2COMetnl_VEMExcSSP_TDB3LYP.civecs_singlet                                                                                                                                                                                                                   
 
   CI vectors are stored in ./H2COMetnl_VEMExcSSP_TDB3LYP.ci
@@ -3352,9 +4765,10 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Number of Singlet roots   1
  Singlet roots    1
 
- Start at time  cpu:      424.8s  wall:      531.2s
+ Start at time  cpu:      289.2s  wall:      289.2s
 
-TDDFT Energy Check(  1) =       0.14897810627666
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.14897670651543
 
 
 Iterative solution of linear equations
@@ -3363,18 +4777,36 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time    542.6
+        Start time    298.4
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    6.62D-01     544.9
-     2      2    2.05D-02     547.2
-     3      3    4.84D-03     549.5
-     4      4    5.29D-04     551.7
-     5      5    1.01D-04     554.0
-     6      6    8.28D-06     556.4
-     Dipole Moment    X  0.00000   Y  0.00000   Z -0.97816
+     1      1    6.63D-01     300.4
+     2      2    2.05D-02     302.3
+     3      3    4.84D-03     304.1
+     4      4    5.30D-04     305.9
+     5      5    1.01D-04     307.7
+     6      6    8.31D-06     309.6
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -0.973665
+
+     2   2 0 0    -10.555426
+     2   1 1 0     -0.000000
+     2   1 0 1     -0.000000
+     2   0 2 0     -7.438281
+     2   0 1 1     -0.000000
+     2   0 0 2     -9.001817
+
 
      No. of electrons (tr(P*S)):     0.1600000E+02
 
@@ -3387,22 +4819,22 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #4
- (1)          GS equilibrium total free energy =      -114.5504171786
- (2)               GS polarization free energy =        -0.0132774342 (   -0.3613 eV)
- (3)                 GSRF ES total free energy =      -114.3956240566
- (4)          GSRF ES polarization free energy =        -0.0053607035 (   -0.1459 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.1547931220 (    4.2121 eV)
- (6)                  VEM ES total free energy =      -114.3993180286
- (7)           VEM ES polarization free energy =        -0.0074817473 (   -0.2036 eV)
- (8)        fast polarization component of (7) =        -0.0045192778 (   -0.1230 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0021210438 (   -0.0577 eV)
- (10) VEM vertical excitation energy (6) - (1) =         0.1510991500 (    4.1116 eV)
+ (1)          GS equilibrium total free energy =      -114.5502993374
+ (2)               GS polarization free energy =        -0.0130834381 (   -0.3560 eV)
+ (3)                 GSRF ES total free energy =      -114.3955932562
+ (4)          GSRF ES polarization free energy =        -0.0052477398 (   -0.1428 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1547060813 (    4.2098 eV)
+ (6)                  VEM ES total free energy =      -114.3992374463
+ (7)           VEM ES polarization free energy =        -0.0073329244 (   -0.1995 eV)
+ (8)        fast polarization component of (7) =        -0.0044328817 (   -0.1206 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0020851846 (   -0.0567 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.1510618911 (    4.1106 eV)
 
  VEM vertical excitation energy converged
 
- TDDFT Gradient time  cpu:       33.1s  wall:       40.6s
+ TDDFT Gradient time  cpu:       29.3s  wall:       29.3s
 
- Task  times  cpu:      457.9s     wall:      571.7s
+ Task  times  cpu:      318.4s     wall:      318.4s
 
 
                                 NWChem Input Module
@@ -3419,11 +4851,11 @@ Iterative solution of linear equations
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 7773     7785     1.33e+07 3.30e+05 7.28e+06 2433        0     4984     
-number of processes/call 1.01e+00 1.51e+00 1.07e+00 2.46e+00 0.00e+00
-bytes total:             3.79e+09 1.69e+08 2.78e+09 1.13e+07 0.00e+00 3.99e+04
-bytes remote:            2.00e+08 1.91e+07 7.21e+08 -7.15e+06 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 14166504 bytes
+calls: 6960     6960     8.02e+06 3.92e+05 7.16e+06 2700        0     1051     
+number of processes/call 1.14e+12 -2.25e+13 2.19e+10 0.00e+00 0.00e+00
+bytes total:             2.14e+09 2.00e+08 2.41e+09 4.78e+03 0.00e+00 8.41e+03
+bytes remote:            9.94e+08 1.92e+07 2.03e+09 -1.21e+04 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 13781792 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@@ -3433,11 +4865,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        27	       103
+	maximum number of blocks	        25	       105
 	current total bytes		         0	         0
-	maximum total bytes		   5640488	  44364632
-	maximum total K-bytes		      5641	     44365
-	maximum total M-bytes		         6	        45
+	maximum total bytes		   6164520	  44389352
+	maximum total K-bytes		      6165	     44390
+	maximum total M-bytes		         7	        45
 
 
                                      CITATION
@@ -3445,31 +4877,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
-
-                              AUTHORS & CONTRIBUTORS
-                              ----------------------
           E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-    J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma,
-       M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus,
-       M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
-      R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
       M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
 
- Total times  cpu:      457.9s     wall:      571.9s
+ Total times  cpu:      318.5s     wall:      318.5s
diff --git a/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.out b/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.out
index b17ead0b47e..4c060debf55 100644
--- a/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.out
+++ b/QA/tests/H2COWat_VEMExc_CISHF/H2COWat_VEMExc_CISHF.out
@@ -1,5 +1,5 @@
- argument  1 = H2COWat_VEMExc_CISHF.nw
- 
+ argument  1 = ./H2COWat_VEMExc_CISHF.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -64,26 +64,26 @@ task tddft gradient
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.6
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2015
+
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -99,16 +99,17 @@ task tddft gradient
            Job information
            ---------------
 
-    hostname        = orion
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Tue Jan  5 15:01:47 2016
-
-    compiled        = Tue_Jan_05_10:00:26_2016
-    source          = /home/niri/nwchem/nwchem-trunk
-    nwchem branch   = Development
-    nwchem revision = 27715
-    ga revision     = 10587
-    input           = H2COWat_VEMExc_CISHF.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:57:45 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./H2COWat_VEMExc_CISHF.nw
     prefix          = H2COWat_VEMExc_CISHF.
     data base       = ./H2COWat_VEMExc_CISHF.db
     status          = startup
@@ -120,8 +121,8 @@ task tddft gradient
            Memory information
            ------------------
 
-    heap     =   13107200 doubles =    100.0 Mbytes
-    stack    =   13107197 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
     total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
@@ -130,50 +131,52 @@ task tddft gradient
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
  Turning off AUTOSYM since
  SYMMETRY directive was detected!
- 
+
 
           ------
           auto-z
           ------
   Looking for out-of-plane bends
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.00000000     0.00000000     0.67431100
     2 C                    6.0000     0.00000000     0.00000000    -0.52785300
     3 H                    1.0000     0.00000000     0.93703300    -1.11368600
     4 H                    1.0000     0.00000000    -0.93703300    -1.11368600
- 
+
       Atomic Mass 
       ----------- 
- 
+
       O                 15.994910
       C                 12.000000
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)      31.3518897839
 
@@ -182,14 +185,14 @@ task tddft gradient
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000    -0.0000037795
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       1.20216
@@ -204,8 +207,8 @@ task tddft gradient
    10 Torsion                  1     4     2     3         180.00000
    11 Torsion                  3     1     2     4         180.00000
    12 Torsion                  1     3     2     4         180.00000
- 
- 
+
+
             XYZ format geometry
             -------------------
      4
@@ -214,7 +217,7 @@ task tddft gradient
  C                     0.00000000     0.00000000    -0.52785300
  H                     0.00000000     0.93703300    -1.11368600
  H                     0.00000000    -0.93703300    -1.11368600
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -243,9 +246,6 @@ task tddft gradient
 
 
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -257,11 +257,11 @@ task tddft gradient
 
   xc_inp: hfexch multiplicative factor not found.
  tddft_input: filename not found; default name will be used
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
                       Basis "ao basis" -> "ao basis" (cartesian)
                       -----
   O (Oxygen)
@@ -274,29 +274,29 @@ task tddft gradient
   1 S  8.73771000E+01  0.240001
   1 S  2.56789000E+01  0.594797
   1 S  3.74004000E+00  0.280802
- 
+
   2 S  4.21175000E+01  0.113889
   2 S  9.62837000E+00  0.920811
   2 S  2.85332000E+00 -0.003274
- 
+
   3 P  4.21175000E+01  0.036511
   3 P  9.62837000E+00  0.237153
   3 P  2.85332000E+00  0.819702
- 
+
   4 S  9.05661000E-01  1.000000
- 
+
   5 P  9.05661000E-01  1.000000
- 
+
   6 S  2.55611000E-01  1.000000
- 
+
   7 P  2.55611000E-01  1.000000
- 
+
   8 S  8.45000000E-02  1.000000
- 
+
   9 P  8.45000000E-02  1.000000
- 
+
  10 D  1.29200000E+00  1.000000
- 
+
   C (Carbon)
   ----------
             Exponent  Coefficients 
@@ -307,29 +307,29 @@ task tddft gradient
   1 S  4.44553000E+01  0.260801
   1 S  1.30290000E+01  0.616462
   1 S  1.82773000E+00  0.221006
- 
+
   2 S  2.09642000E+01  0.114660
   2 S  4.80331000E+00  0.919999
   2 S  1.45933000E+00 -0.003031
- 
+
   3 P  2.09642000E+01  0.040249
   3 P  4.80331000E+00  0.237594
   3 P  1.45933000E+00  0.815854
- 
+
   4 S  4.83456000E-01  1.000000
- 
+
   5 P  4.83456000E-01  1.000000
- 
+
   6 S  1.45585000E-01  1.000000
- 
+
   7 P  1.45585000E-01  1.000000
- 
+
   8 S  4.38000000E-02  1.000000
- 
+
   9 P  4.38000000E-02  1.000000
- 
+
  10 D  6.26000000E-01  1.000000
- 
+
   H (Hydrogen)
   ------------
             Exponent  Coefficients 
@@ -337,11 +337,11 @@ task tddft gradient
   1 S  3.38650000E+01  0.025494
   1 S  5.09479000E+00  0.190373
   1 S  1.15879000E+00  0.852161
- 
+
   2 S  3.25840000E-01  1.000000
- 
+
   3 S  1.02741000E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -364,7 +364,7 @@ task tddft gradient
  H                          6-311+G*                 3        3   3s
 
 
- 
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -381,18 +381,6 @@ task tddft gradient
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.520
-    2  6.000  1.850
-    3  1.000  1.200
-    4  1.000  1.200
 
  solvent accessible surface
  --------------------------
@@ -413,6 +401,18 @@ task tddft gradient
  number of -cosmo- surface points =      276
  molecular surface =     53.589 angstrom**2
  molecular volume  =     28.564 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.520
+    2  6.000  1.850
+    3  1.000  1.200
+    4  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -420,7 +420,7 @@ task tddft gradient
  SMD-CDS SASA (angstrom**2)    =    74.096
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -432,46 +432,46 @@ task tddft gradient
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    52
                      number of shells:    26
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
- 
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
               XC Information
               --------------
                      Hartree-Fock (Exact) Exchange  1.000          
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
+
 
- 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
 
- 
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:        -113.44652199
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -480,13 +480,13 @@ task tddft gradient
  2-e energy   =      70.601157
  HOMO         =      -0.334438
  LUMO         =      -0.048206
- 
+
    Time after variat. SCF:      0.2
    Time prior to 1st pass:      0.2
 
  Integral file          = ./H2COWat_VEMExc_CISHF.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   =  13331
+ Max. records in memory =     10        Max. records in file   = 120028
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -497,47 +497,49 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.51            12513936
+           Heap Space remaining (MW):       12.45            12448396
           Stack Space remaining (MW):       13.11            13106780
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
  d= 0,ls=0.0,diis     1   -113.8265843529 -1.45D+02  1.22D-02  6.19D-01     0.3
- d= 0,ls=0.0,diis     2   -113.8592392086 -3.27D-02  5.82D-03  4.62D-01     0.3
- d= 0,ls=0.0,diis     3   -113.8979153950 -3.87D-02  9.71D-04  3.26D-03     0.3
- d= 0,ls=0.0,diis     4   -113.8986721011 -7.57D-04  4.08D-04  4.63D-04     0.3
- d= 0,ls=0.0,diis     5   -113.8988035241 -1.31D-04  2.81D-04  9.02D-05     0.3
- d= 0,ls=0.0,diis     6   -113.8988415970 -3.81D-05  9.18D-05  1.19D-05     0.4
+ d= 0,ls=0.0,diis     2   -113.8592392087 -3.27D-02  5.82D-03  4.62D-01     0.3
+ d= 0,ls=0.0,diis     3   -113.8979153950 -3.87D-02  9.71D-04  3.26D-03     0.4
+ d= 0,ls=0.0,diis     4   -113.8986721012 -7.57D-04  4.08D-04  4.63D-04     0.4
+ d= 0,ls=0.0,diis     5   -113.8988035242 -1.31D-04  2.81D-04  9.02D-05     0.4
   Resetting Diis
- d= 0,ls=0.0,diis     7   -113.8988447692 -3.17D-06  1.54D-05  2.50D-07     0.4
- d= 0,ls=0.0,diis     8   -113.8988448378 -6.86D-08  1.92D-06  4.86D-09     0.4
+ d= 0,ls=0.0,diis     6   -113.8988415970 -3.81D-05  9.18D-05  1.19D-05     0.4
+ d= 0,ls=0.0,diis     7   -113.8988447692 -3.17D-06  1.05D-05  2.50D-07     0.5
+ d= 0,ls=0.0,diis     8   -113.8988448208 -5.15D-08  3.42D-06  5.23D-08     0.5
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.51            12512808
+           Heap Space remaining (MW):       12.45            12447268
           Stack Space remaining (MW):       13.11            13106780
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -113.9027854362 -3.94D-03  3.25D-03  9.37D-03     0.6
- d= 0,ls=0.0,diis     2   -113.9055197380 -2.73D-03  7.50D-04  4.23D-03     0.8
- d= 0,ls=0.0,diis     3   -113.9060812315 -5.61D-04  7.92D-04  5.97D-04     1.0
- d= 0,ls=0.0,diis     4   -113.9063565020 -2.75D-04  2.56D-04  7.51D-05     1.3
- d= 0,ls=0.0,diis     5   -113.9063968647 -4.04D-05  9.70D-05  1.07D-05     1.5
- d= 0,ls=0.0,diis     6   -113.9064011666 -4.30D-06  2.69D-05  1.24D-06     1.7
- d= 0,ls=0.0,diis     7   -113.9064015150 -3.48D-07  5.53D-06  5.20D-08     1.9
+ d= 0,ls=0.0,diis     1   -113.9026946031 -3.85D-03  3.22D-03  9.21D-03     0.6
+ d= 0,ls=0.0,diis     2   -113.9053753727 -2.68D-03  7.40D-04  4.16D-03     0.6
+ d= 0,ls=0.0,diis     3   -113.9059242797 -5.49D-04  7.80D-04  5.82D-04     0.7
+ d= 0,ls=0.0,diis     4   -113.9061917628 -2.67D-04  2.53D-04  7.35D-05     0.8
+ d= 0,ls=0.0,diis     5   -113.9062311312 -3.94D-05  9.60D-05  1.05D-05     0.9
+ d= 0,ls=0.0,diis     6   -113.9062353468 -4.22D-06  2.67D-05  1.22D-06     0.9
+ d= 0,ls=0.0,diis     7   -113.9062356897 -3.43D-07  5.48D-06  5.10D-08     1.0
 
 
-         Total DFT energy =     -113.906401514952
-      One electron energy =     -217.797605166102
-           Coulomb energy =       86.408273885318
-    Exchange-Corr. energy =      -14.095187083382
- Nuclear repulsion energy =       31.351889783872
+         Total DFT energy =     -113.906235689650
+      One electron energy =     -217.792526637701
+           Coulomb energy =       86.405976549288
+    Exchange-Corr. energy =      -14.094975748205
+ Nuclear repulsion energy =       31.351889783871
+
+             COSMO energy =        0.223400363096
 
  Numeric. integr. density =        0.000000000000
 
-     Total iterative time =      1.7s
+     Total iterative time =      0.8s
 
 
                                 COSMO-SMD solvation results
@@ -545,189 +547,520 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =      -113.8988448378
-         internal energy in solvent <Psi(s)|H|Psi(s)> =      -113.8940306159
-                               delta internal energy  =         0.0048142220 (    3.02 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -113.9129453243
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.0189147085 (  -11.87 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =      -113.9064015150
-                       G(SMD-CDS) energy contribution =         0.0065438094 (    4.11 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.0075566771 (   -4.74 kcal/mol)
- 
+             internal energy in gas <Psi(g)|H|Psi(g)> =      -113.898844820784
+         internal energy in solvent <Psi(s)|H|Psi(s)> =      -113.894141474200
+                               delta internal energy  =         0.004703346584 (    2.95 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =      -113.912779499014
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.018638024814 (  -11.70 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =      -113.906235689650
+                       G(SMD-CDS) energy contribution =         0.006543809363 (    4.11 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.007390868866 (   -4.64 kcal/mol)
+
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
- Vector    1  Occ=2.000000D+00  E=-2.058337D+01
-              MO Center=  1.5D-17,  3.0D-17,  6.7D-01, r^2= 1.5D-02
+
+ Vector    1  Occ=2.000000D+00  E=-2.058329D+01
+              MO Center=  1.1D-18, -1.4D-17,  6.7D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.551494  1 O  s                  2      0.471461  1 O  s          
- 
- Vector    2  Occ=2.000000D+00  E=-1.134830D+01
-              MO Center= -3.3D-17, -4.1D-17, -5.3D-01, r^2= 2.7D-02
+
+ Vector    2  Occ=2.000000D+00  E=-1.134833D+01
+              MO Center= -2.9D-17, -8.4D-17, -5.3D-01, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.563540  2 C  s                 25      0.466229  2 C  s          
- 
- Vector    3  Occ=2.000000D+00  E=-1.422830D+00
-              MO Center= -6.5D-16,  7.7D-16,  3.5D-01, r^2= 4.9D-01
+
+ Vector    3  Occ=2.000000D+00  E=-1.422673D+00
+              MO Center= -5.3D-16,  1.5D-15,  3.5D-01, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500180  1 O  s                 10      0.355219  1 O  s          
+    29      0.245254  2 C  s                  2     -0.177270  1 O  s          
+    32      0.111042  2 C  pz                 1     -0.106546  1 O  s          
+     9     -0.099545  1 O  pz                25     -0.095766  2 C  s          
+    28      0.085105  2 C  pz                33      0.080387  2 C  s          
+
+ Vector    4  Occ=2.000000D+00  E=-8.659213D-01
+              MO Center= -2.1D-15, -1.2D-14, -5.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.418894  2 C  s                 33      0.312834  2 C  s          
+    10     -0.279515  1 O  s                  6     -0.238325  1 O  s          
+    25     -0.148295  2 C  s                  9     -0.128480  1 O  pz         
+    32     -0.124013  2 C  pz                48      0.112706  3 H  s          
+    51      0.112706  4 H  s                 47      0.103218  3 H  s          
+
+ Vector    5  Occ=2.000000D+00  E=-6.965863D-01
+              MO Center=  5.5D-17,  3.1D-14, -2.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.304038  2 C  py                 8      0.256818  1 O  py         
+    12      0.197621  1 O  py                27      0.174087  2 C  py         
+     4      0.163662  1 O  py                35      0.145700  2 C  py         
+    48      0.130038  3 H  s                 51     -0.130038  4 H  s          
+    47      0.102971  3 H  s                 50     -0.102971  4 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-6.664572D-01
+              MO Center=  9.1D-16, -2.3D-14,  3.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.339800  1 O  pz                10      0.288212  1 O  s          
+    32     -0.282677  2 C  pz                 5      0.227265  1 O  pz         
+    13      0.224446  1 O  pz                28     -0.172296  2 C  pz         
+     6      0.164557  1 O  s                 36     -0.115075  2 C  pz         
+    48      0.080475  3 H  s                 51      0.080475  4 H  s          
+
+ Vector    7  Occ=2.000000D+00  E=-5.546508D-01
+              MO Center=  5.1D-16,  9.8D-17,  3.4D-01, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.361684  1 O  px                11      0.327938  1 O  px         
+     3      0.229481  1 O  px                30      0.228804  2 C  px         
+    34      0.139867  2 C  px                26      0.130328  2 C  px         
+    43      0.088757  2 C  dxz               20     -0.047099  1 O  dxz        
+    15      0.037221  1 O  px         
+
+ Vector    8  Occ=2.000000D+00  E=-4.472923D-01
+              MO Center= -5.0D-17,  2.0D-15,  8.2D-03, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.378987  1 O  py                 8      0.366503  1 O  py         
+     4      0.239580  1 O  py                48     -0.179313  3 H  s          
+    51      0.179313  4 H  s                 31     -0.175826  2 C  py         
+    35     -0.136449  2 C  py                45      0.134559  2 C  dyz        
+    47     -0.106856  3 H  s                 50      0.106856  4 H  s          
+
+ Vector    9  Occ=0.000000D+00  E= 7.942254D-02
+              MO Center=  1.2D-13, -2.7D-13, -2.5D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      2.919629  2 C  s                 14     -2.152510  1 O  s          
+    17      0.575342  1 O  pz                33      0.564445  2 C  s          
+    49     -0.473945  3 H  s                 52     -0.473945  4 H  s          
+    36      0.399018  2 C  pz                40      0.345603  2 C  pz         
+    29     -0.141108  2 C  s                 48      0.082170  3 H  s          
+
+ Vector   10  Occ=0.000000D+00  E= 8.280688D-02
+              MO Center= -1.0D-13,  7.8D-18, -8.3D-01, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      1.079253  2 C  px                15     -0.520830  1 O  px         
+    34      0.220086  2 C  px                 7     -0.179373  1 O  px         
+    30      0.174574  2 C  px                11     -0.170109  1 O  px         
+     3     -0.109073  1 O  px                26      0.089475  2 C  px         
+    43     -0.059148  2 C  dxz        
+
+ Vector   11  Occ=0.000000D+00  E= 9.830171D-02
+              MO Center=  9.4D-15, -1.4D-13, -1.2D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40     -1.721635  2 C  pz                14      1.598386  1 O  s          
+    49     -0.483528  3 H  s                 52     -0.483528  4 H  s          
+    33     -0.479625  2 C  s                 37     -0.246000  2 C  s          
+    17     -0.202441  1 O  pz                48      0.100282  3 H  s          
+    51      0.100282  4 H  s                  6      0.090292  1 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 9.912165D-02
+              MO Center=  2.8D-18,  3.9D-13, -5.9D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.851249  2 C  py                49     -0.864989  3 H  s          
+    52      0.864989  4 H  s                 16     -0.494584  1 O  py         
+    31     -0.125344  2 C  py                48      0.100919  3 H  s          
+    51     -0.100919  4 H  s                 12      0.057260  1 O  py         
+    27     -0.046005  2 C  py                35      0.041617  2 C  py         
+
+ Vector   13  Occ=0.000000D+00  E= 1.575574D-01
+              MO Center= -1.4D-14,  9.0D-17, -1.3D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.908461  2 C  px                38     -0.807911  2 C  px         
+    15     -0.270951  1 O  px                11     -0.255538  1 O  px         
+    30      0.243651  2 C  px                26      0.191454  2 C  px         
+     7     -0.128449  1 O  px                 3     -0.089164  1 O  px         
+    43     -0.026758  2 C  dxz               20     -0.026337  1 O  dxz        
+
+ Vector   14  Occ=0.000000D+00  E= 2.513814D-01
+              MO Center=  3.1D-15,  8.9D-15,  1.2D+00, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.262332  1 O  pz                33      2.200918  2 C  s          
+    14     -1.029725  1 O  s                 40     -0.600122  2 C  pz         
+    13     -0.280249  1 O  pz                10     -0.269602  1 O  s          
+    36      0.221963  2 C  pz                37      0.081711  2 C  s          
+    48     -0.071177  3 H  s                 51     -0.071177  4 H  s          
+
+ Vector   15  Occ=0.000000D+00  E= 2.637683D-01
+              MO Center= -2.7D-15,  2.6D-13, -1.2D+00, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      2.614608  3 H  s                 52      2.614608  4 H  s          
+    37     -1.758445  2 C  s                 33     -1.524062  2 C  s          
+    36      1.059003  2 C  pz                14     -0.940366  1 O  s          
+    17      0.722221  1 O  pz                40      0.629139  2 C  pz         
+    29     -0.121024  2 C  s                 28      0.084052  2 C  pz         
+
+ Vector   16  Occ=0.000000D+00  E= 2.850534D-01
+              MO Center= -9.1D-18,  1.7D-14,  2.8D-01, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.629388  1 O  py                49     -1.019021  3 H  s          
+    52      1.019021  4 H  s                 12     -0.582182  1 O  py         
+    39     -0.351150  2 C  py                48      0.160526  3 H  s          
+    51     -0.160526  4 H  s                 35      0.155237  2 C  py         
+     4     -0.108836  1 O  py                 8     -0.096136  1 O  py         
+
+ Vector   17  Occ=0.000000D+00  E= 3.053559D-01
+              MO Center=  5.0D-14,  5.0D-18,  5.2D-01, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.937389  1 O  px                38     -1.022995  2 C  px         
+    11     -0.704715  1 O  px                 3     -0.136454  1 O  px         
+     7     -0.128756  1 O  px                30      0.110693  2 C  px         
+    34     -0.052564  2 C  px                26      0.032874  2 C  px         
+
+ Vector   18  Occ=0.000000D+00  E= 3.304251D-01
+              MO Center=  2.6D-17, -3.7D-13, -7.3D-01, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      2.876702  3 H  s                 52     -2.876702  4 H  s          
+    39     -1.952687  2 C  py                35     -1.763579  2 C  py         
+    16      1.494574  1 O  py                27     -0.159967  2 C  py         
+    31     -0.158109  2 C  py                12     -0.033228  1 O  py         
+    22      0.032410  1 O  dyz               47      0.025702  3 H  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.616454D-01
+              MO Center= -5.0D-14,  1.8D-13,  7.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      6.353356  1 O  s                 37     -2.918595  2 C  s          
+    33     -2.117487  2 C  s                 10     -1.490382  1 O  s          
+    40     -1.459669  2 C  pz                17     -1.122573  1 O  pz         
+    36     -0.391678  2 C  pz                13     -0.267137  1 O  pz         
+     6     -0.137002  1 O  s                 32      0.105947  2 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 4.824335D-01
+              MO Center= -2.2D-15, -5.7D-14, -1.2D+00, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.500172  1 O  s                 10      0.355355  1 O  s          
-    29      0.245170  2 C  s                  2     -0.177278  1 O  s          
- 
- Vector    4  Occ=2.000000D+00  E=-8.658198D-01
-              MO Center=  2.6D-16, -7.2D-15, -4.9D-01, r^2= 1.4D+00
+    14      4.187004  1 O  s                 33     -3.478305  2 C  s          
+    36     -3.383087  2 C  pz                10      1.702738  1 O  s          
+    17     -1.507166  1 O  pz                37     -1.446698  2 C  s          
+    13     -1.049750  1 O  pz                48     -0.469083  3 H  s          
+    51     -0.469083  4 H  s                 40      0.222394  2 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 6.349955D-01
+              MO Center= -2.3D-14, -2.3D-12, -7.5D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.419053  2 C  s                 33      0.312911  2 C  s          
-    10     -0.279853  1 O  s                  6     -0.238379  1 O  s          
- 
- Vector    5  Occ=2.000000D+00  E=-6.965865D-01
-              MO Center=  6.0D-18, -1.6D-14, -2.4D-01, r^2= 1.3D+00
+    33     -3.755322  2 C  s                 14      3.534540  1 O  s          
+    49     -1.831927  3 H  s                 52     -1.831927  4 H  s          
+    48      1.365511  3 H  s                 51      1.365511  4 H  s          
+    36     -1.211767  2 C  pz                17     -1.192718  1 O  pz         
+    13     -0.864570  1 O  pz                10      0.850603  1 O  s          
+
+ Vector   22  Occ=0.000000D+00  E= 6.368957D-01
+              MO Center= -1.9D-17,  2.3D-12, -3.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.303975  2 C  py                 8      0.257039  1 O  py         
-    12      0.197975  1 O  py                27      0.174045  2 C  py         
-     4      0.163820  1 O  py         
- 
- Vector    6  Occ=2.000000D+00  E=-6.665652D-01
-              MO Center=  3.4D-16,  1.8D-14,  3.1D-01, r^2= 1.3D+00
+    35      2.384123  2 C  py                48     -1.454104  3 H  s          
+    51      1.454104  4 H  s                 12     -0.535564  1 O  py         
+    39     -0.474879  2 C  py                49      0.428449  3 H  s          
+    52     -0.428449  4 H  s                 16     -0.309009  1 O  py         
+     8     -0.105546  1 O  py                 4     -0.086624  1 O  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.083956D-01
+              MO Center=  2.4D-15, -8.9D-18, -5.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.339657  1 O  pz                10      0.287499  1 O  s          
-    32     -0.282752  2 C  pz                 5      0.227185  1 O  pz         
-    13      0.224709  1 O  pz                28     -0.172361  2 C  pz         
-     6      0.164206  1 O  s          
- 
- Vector    7  Occ=2.000000D+00  E=-5.548632D-01
-              MO Center= -1.6D-16,  2.1D-16,  3.4D-01, r^2= 9.3D-01
+    34      1.658612  2 C  px                30     -1.012686  2 C  px         
+    38     -0.513564  2 C  px                26     -0.236083  2 C  px         
+    15     -0.233222  1 O  px                11     -0.096654  1 O  px         
+     7      0.065085  1 O  px                43     -0.045627  2 C  dxz        
+    20      0.037863  1 O  dxz                3      0.030239  1 O  px         
+
+ Vector   24  Occ=0.000000D+00  E= 8.245183D-01
+              MO Center=  1.8D-15,  2.1D-12, -8.7D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.361784  1 O  px                11      0.328204  1 O  px         
-     3      0.229562  1 O  px                30      0.228570  2 C  px         
- 
- Vector    8  Occ=2.000000D+00  E=-4.473210D-01
-              MO Center= -1.1D-17,  3.3D-15,  7.4D-03, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+    33      4.939553  2 C  s                 14     -1.782957  1 O  s          
+    49     -1.577668  3 H  s                 52     -1.577668  4 H  s          
+    37      1.141705  2 C  s                 29     -1.115330  2 C  s          
+    32      0.932052  2 C  pz                13      0.818061  1 O  pz         
+    10     -0.740643  1 O  s                 17      0.506735  1 O  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.329376D-01
+              MO Center=  2.2D-17, -2.0D-12, -7.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      2.851637  2 C  py                49     -2.568853  3 H  s          
+    52      2.568853  4 H  s                 31     -1.143111  2 C  py         
+    39      0.967076  2 C  py                16     -0.893259  1 O  py         
+    48      0.370209  3 H  s                 51     -0.370209  4 H  s          
+    27     -0.253920  2 C  py                12     -0.204375  1 O  py         
+
+ Vector   26  Occ=0.000000D+00  E= 9.675754D-01
+              MO Center=  5.1D-15, -1.8D-15,  4.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.390500  2 C  s                 14     -3.093610  1 O  s          
+    17      1.841488  1 O  pz                29     -1.717215  2 C  s          
+    36      1.530154  2 C  pz                13     -0.882564  1 O  pz         
+    32     -0.842296  2 C  pz                37      0.664370  2 C  s          
+    44     -0.316605  2 C  dyy               41     -0.290141  2 C  dxx        
+
+ Vector   27  Occ=0.000000D+00  E= 1.247691D+00
+              MO Center=  9.0D-15, -1.3D-14,  5.3D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.292785  2 C  s                 14     -3.026574  1 O  s          
+    13      2.757088  1 O  pz                10     -2.389455  1 O  s          
+    36      2.210402  2 C  pz                 9     -0.708684  1 O  pz         
+    37      0.640084  2 C  s                 46      0.433829  2 C  dzz        
+    17      0.336685  1 O  pz                 6      0.301105  1 O  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.302602D+00
+              MO Center= -4.8D-15, -2.2D-16,  7.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.876736  1 O  px                15     -1.106208  1 O  px         
+     7     -0.912645  1 O  px                38      0.457372  2 C  px         
+     3     -0.241891  1 O  px                34     -0.193366  2 C  px         
+    43     -0.155423  2 C  dxz               30     -0.138064  2 C  px         
+    20      0.051920  1 O  dxz        
+
+ Vector   29  Occ=0.000000D+00  E= 1.303108D+00
+              MO Center=  4.1D-16,  1.0D-14,  7.3D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.975563  1 O  py                16     -1.119842  1 O  py         
+     8     -0.865072  1 O  py                39      0.528351  2 C  py         
+    45     -0.358444  2 C  dyz               35     -0.345025  2 C  py         
+     4     -0.221478  1 O  py                31     -0.191820  2 C  py         
+    48      0.156335  3 H  s                 51     -0.156335  4 H  s          
+
+ Vector   30  Occ=0.000000D+00  E= 1.470547D+00
+              MO Center= -1.2D-15,  3.1D-17, -5.1D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.716021  2 C  dxy               19      0.126374  1 O  dxy        
+
+ Vector   31  Occ=0.000000D+00  E= 1.575845D+00
+              MO Center= -7.0D-15, -2.3D-14,  6.9D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.514969  1 O  s                 14     -2.883519  1 O  s          
+     6     -1.572469  1 O  s                 37      1.242465  2 C  s          
+    40      0.741595  2 C  pz                36     -0.737195  2 C  pz         
+    33     -0.558994  2 C  s                 32     -0.467633  2 C  pz         
+    13     -0.447474  1 O  pz                29     -0.379276  2 C  s          
+
+ Vector   32  Occ=0.000000D+00  E= 1.628239D+00
+              MO Center=  6.6D-16,  7.5D-17, -3.9D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.777905  2 C  dxz               11     -0.409601  1 O  px         
+    34      0.287685  2 C  px                20     -0.224786  1 O  dxz        
+     7     -0.138974  1 O  px                15      0.114109  1 O  px         
+    38     -0.094790  2 C  px                 3     -0.071790  1 O  px         
+    30     -0.062152  2 C  px         
+
+ Vector   33  Occ=0.000000D+00  E= 1.746854D+00
+              MO Center=  3.0D-15, -2.8D-14, -6.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.025746  2 C  s                 48     -1.249685  3 H  s          
+    51     -1.249685  4 H  s                 41     -0.951747  2 C  dxx        
+    44      0.953649  2 C  dyy               10     -0.911046  1 O  s          
+    14     -0.549262  1 O  s                 49      0.533916  3 H  s          
+    52      0.533916  4 H  s                 13      0.490999  1 O  pz         
+
+ Vector   34  Occ=0.000000D+00  E= 1.798233D+00
+              MO Center= -5.6D-17,  3.1D-14, -5.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.888711  2 C  dyz               48      1.473168  3 H  s          
+    51     -1.473168  4 H  s                 35     -0.997489  2 C  py         
+    49     -0.641402  3 H  s                 52      0.641402  4 H  s          
+    39      0.317441  2 C  py                 8     -0.262179  1 O  py         
+    47     -0.251135  3 H  s                 50      0.251135  4 H  s          
+
+ Vector   35  Occ=0.000000D+00  E= 2.220018D+00
+              MO Center=  4.4D-16,  3.2D-15, -5.5D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.442230  2 C  s                 14     -1.684223  1 O  s          
+    36      1.468284  2 C  pz                46      1.175852  2 C  dzz        
+    10     -0.907435  1 O  s                 41     -0.786113  2 C  dxx        
+    17      0.740261  1 O  pz                44     -0.691732  2 C  dyy        
+     9      0.677440  1 O  pz                37      0.511814  2 C  s          
+
+ Vector   36  Occ=0.000000D+00  E= 2.648292D+00
+              MO Center=  4.7D-16,  6.3D-16, -1.0D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.543937  3 H  s                 51      1.543937  4 H  s          
+    49     -1.419841  3 H  s                 52     -1.419841  4 H  s          
+    47     -0.978562  3 H  s                 50     -0.978562  4 H  s          
+    37      0.731390  2 C  s                 32      0.725427  2 C  pz         
+    28     -0.486958  2 C  pz                14      0.476047  1 O  s          
+
+ Vector   37  Occ=0.000000D+00  E= 2.712572D+00
+              MO Center= -7.3D-18, -2.1D-15, -7.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49     -1.360369  3 H  s                 52      1.360369  4 H  s          
+    48      1.271589  3 H  s                 51     -1.271589  4 H  s          
+    31     -0.917802  2 C  py                47     -0.854548  3 H  s          
+    50      0.854548  4 H  s                 27      0.714728  2 C  py         
+    35      0.595281  2 C  py                39      0.549501  2 C  py         
+
+ Vector   38  Occ=0.000000D+00  E= 2.991639D+00
+              MO Center=  1.2D-14,  1.9D-17, -4.6D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.427383  2 C  px                26     -1.279313  2 C  px         
+    34     -0.832647  2 C  px                20     -0.424944  1 O  dxz        
+    43     -0.214889  2 C  dxz               38      0.201006  2 C  px         
+    15      0.103975  1 O  px                11      0.057208  1 O  px         
+     7     -0.045548  1 O  px         
+
+ Vector   39  Occ=0.000000D+00  E= 3.204728D+00
+              MO Center= -3.6D-15, -7.5D-16,  4.3D-01, r^2= 7.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.413824  2 C  s                 21     -0.815394  1 O  dyy        
+    18      0.781136  1 O  dxx               41     -0.687576  2 C  dxx        
+    14     -0.571148  1 O  s                 29      0.551300  2 C  s          
+    46     -0.401770  2 C  dzz               44     -0.381432  2 C  dyy        
+    32      0.367798  2 C  pz                28     -0.300892  2 C  pz         
+
+ Vector   40  Occ=0.000000D+00  E= 3.205429D+00
+              MO Center=  1.0D-15,  7.2D-17,  6.5D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.379000  1 O  py                 8      0.366279  1 O  py         
-     4      0.239441  1 O  py                48     -0.179210  3 H  s          
-    51      0.179210  4 H  s                 31     -0.176280  2 C  py         
- 
- Vector    9  Occ=0.000000D+00  E= 7.943443D-02
-              MO Center=  2.0D-13,  5.9D-13, -2.3D-01, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      2.921244  2 C  s                 14     -2.163299  1 O  s          
-    17      0.577625  1 O  pz                33      0.568810  2 C  s          
-    49     -0.470955  3 H  s                 52     -0.470955  4 H  s          
-    36      0.399169  2 C  pz                40      0.357779  2 C  pz         
- 
- Vector   10  Occ=0.000000D+00  E= 8.287665D-02
-              MO Center= -2.0D-13, -7.9D-17, -8.3D-01, r^2= 6.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.079005  2 C  px                15     -0.520437  1 O  px         
-    34      0.220081  2 C  px                 7     -0.179300  1 O  px         
-    30      0.174810  2 C  px                11     -0.170153  1 O  px         
- 
- Vector   11  Occ=0.000000D+00  E= 9.841453D-02
-              MO Center= -1.1D-15,  4.1D-13, -1.3D+00, r^2= 1.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40     -1.718203  2 C  pz                14      1.580553  1 O  s          
-    49     -0.487832  3 H  s                 52     -0.487832  4 H  s          
-    33     -0.475695  2 C  s                 37     -0.222325  2 C  s          
-    17     -0.200016  1 O  pz         
- 
- Vector   12  Occ=0.000000D+00  E= 9.916548D-02
-              MO Center=  1.5D-17, -9.4D-13, -5.9D-01, r^2= 1.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.851217  2 C  py                49     -0.865758  3 H  s          
-    52      0.865758  4 H  s                 16     -0.493798  1 O  py         
- 
- Vector   13  Occ=0.000000D+00  E= 1.575515D-01
-              MO Center= -2.0D-15, -9.4D-17, -1.3D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.908530  2 C  px                38     -0.807408  2 C  px         
-    15     -0.272054  1 O  px                11     -0.255001  1 O  px         
-    30      0.243658  2 C  px                26      0.191467  2 C  px         
- 
- Vector   14  Occ=0.000000D+00  E= 2.510937D-01
-              MO Center=  1.4D-17,  1.9D-14,  1.2D+00, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.269144  1 O  pz                33      2.189321  2 C  s          
-    14     -1.037214  1 O  s                 40     -0.596695  2 C  pz         
-    13     -0.279366  1 O  pz                10     -0.272505  1 O  s          
-    36      0.233695  2 C  pz         
- 
- Vector   15  Occ=0.000000D+00  E= 2.639906D-01
-              MO Center=  7.2D-17,  6.2D-13, -1.2D+00, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    49      2.614672  3 H  s                 52      2.614672  4 H  s          
-    37     -1.758165  2 C  s                 33     -1.542931  2 C  s          
-    36      1.057841  2 C  pz                14     -0.932621  1 O  s          
-    17      0.701914  1 O  pz                40      0.634460  2 C  pz         
- 
- Vector   16  Occ=0.000000D+00  E= 2.849426D-01
-              MO Center=  3.2D-17, -4.0D-13,  2.9D-01, r^2= 6.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.634951  1 O  py                49     -1.008159  3 H  s          
-    52      1.008159  4 H  s                 12     -0.582225  1 O  py         
-    39     -0.359115  2 C  py                48      0.160431  3 H  s          
-    51     -0.160431  4 H  s          
- 
- Vector   17  Occ=0.000000D+00  E= 3.051917D-01
-              MO Center=  2.6D-14, -7.1D-18,  5.2D-01, r^2= 6.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.937269  1 O  px                38     -1.023650  2 C  px         
-    11     -0.704682  1 O  px         
- 
- Vector   18  Occ=0.000000D+00  E= 3.305120D-01
-              MO Center=  3.9D-17,  9.1D-13, -7.3D-01, r^2= 7.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    49      2.880405  3 H  s                 52     -2.880405  4 H  s          
-    39     -1.951321  2 C  py                35     -1.764411  2 C  py         
-    16      1.488750  1 O  py                27     -0.160094  2 C  py         
-    31     -0.158293  2 C  py         
- 
- Vector   19  Occ=0.000000D+00  E= 3.614148D-01
-              MO Center= -2.5D-14, -1.1D-12,  7.2D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+    19      1.734609  1 O  dxy               42     -0.283038  2 C  dxy        
+
+ Vector   41  Occ=0.000000D+00  E= 3.384091D+00
+              MO Center= -5.5D-15, -3.2D-15, -5.2D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      3.156150  2 C  s                 44     -1.588742  2 C  dyy        
+    14     -1.562636  1 O  s                 29      1.509451  2 C  s          
+    46     -1.470858  2 C  dzz               41     -1.234183  2 C  dxx        
+    17      0.675951  1 O  pz                25     -0.544828  2 C  s          
+    47      0.498294  3 H  s                 50      0.498294  4 H  s          
+
+ Vector   42  Occ=0.000000D+00  E= 3.488366D+00
+              MO Center= -1.5D-16,  9.0D-15, -6.9D-01, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.585353  2 C  py                35     -1.314238  2 C  py         
+    27     -1.175022  2 C  py                47     -0.745633  3 H  s          
+    50      0.745633  4 H  s                 48      0.577519  3 H  s          
+    51     -0.577519  4 H  s                 45     -0.560175  2 C  dyz        
+    49      0.339510  3 H  s                 52     -0.339510  4 H  s          
+
+ Vector   43  Occ=0.000000D+00  E= 3.662178D+00
+              MO Center=  1.1D-14,  2.8D-16, -9.9D-02, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.933871  2 C  pz                14      1.334494  1 O  s          
+    46      1.336334  2 C  dzz               33     -1.327733  2 C  s          
+    28     -1.186130  2 C  pz                36     -0.821257  2 C  pz         
+     9      0.706828  1 O  pz                29     -0.684214  2 C  s          
+    41      0.580267  2 C  dxx               17     -0.529466  1 O  pz         
+
+ Vector   44  Occ=0.000000D+00  E= 3.717042D+00
+              MO Center= -1.6D-14, -8.3D-17,  4.9D-01, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.831558  1 O  dxz               43      0.934237  2 C  dxz        
+    30      0.718920  2 C  px                11     -0.409127  1 O  px         
+    26     -0.406393  2 C  px                15      0.164004  1 O  px         
+    34     -0.161052  2 C  px         
+
+ Vector   45  Occ=0.000000D+00  E= 3.767030D+00
+              MO Center= -1.4D-16, -3.5D-15,  4.0D-01, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.826567  1 O  dyz               45      1.179084  2 C  dyz        
+    31      0.463195  2 C  py                12     -0.436872  1 O  py         
+    47      0.331822  3 H  s                 50     -0.331822  4 H  s          
+    49      0.319035  3 H  s                 52     -0.319035  4 H  s          
+    48     -0.315355  3 H  s                 51      0.315355  4 H  s          
+
+ Vector   46  Occ=0.000000D+00  E= 4.189461D+00
+              MO Center= -8.2D-16,  4.0D-16,  5.8D-01, r^2= 9.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.578241  1 O  s                 32     -2.011660  2 C  pz         
+    13     -1.757664  1 O  pz                46     -1.341053  2 C  dzz        
+    33     -1.280171  2 C  s                 23      1.222335  1 O  dzz        
+    21     -0.639342  1 O  dyy               29     -0.607806  2 C  s          
+    18     -0.591035  1 O  dxx               36     -0.452290  2 C  pz         
+
+ Vector   47  Occ=0.000000D+00  E= 5.528435D+00
+              MO Center=  4.4D-16,  4.9D-17,  6.6D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.528577  1 O  px                 3     -1.289855  1 O  px         
+    11     -0.881101  1 O  px                15      0.418235  1 O  px         
+    38     -0.183662  2 C  px                43     -0.146859  2 C  dxz        
+    34      0.111945  2 C  px                30     -0.060451  2 C  px         
+    20     -0.052238  1 O  dxz               26      0.034033  2 C  px         
+
+ Vector   48  Occ=0.000000D+00  E= 5.569706D+00
+              MO Center=  8.0D-17, -6.7D-15,  6.5D-01, r^2= 5.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.556598  1 O  py                 4     -1.288861  1 O  py         
+    12     -0.933408  1 O  py                16      0.371351  1 O  py         
+    35      0.329279  2 C  py                45     -0.285572  2 C  dyz        
+    39     -0.170048  2 C  py                48     -0.132858  3 H  s          
+    51      0.132858  4 H  s                 22     -0.071404  1 O  dyz        
+
+ Vector   49  Occ=0.000000D+00  E= 6.111455D+00
+              MO Center= -1.6D-15,  8.4D-16,  7.7D-01, r^2= 6.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.916706  1 O  pz                10     -1.883499  1 O  s          
+    14      1.377522  1 O  s                  5     -1.188176  1 O  pz         
+    32      1.137696  2 C  pz                 6     -1.024057  1 O  s          
+    46      0.894851  2 C  dzz               21      0.783644  1 O  dyy        
+    18      0.768869  1 O  dxx               37     -0.514551  2 C  s          
+
+ Vector   50  Occ=0.000000D+00  E= 6.943042D+00
+              MO Center=  1.5D-15,  7.1D-15,  4.1D-01, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.234325  1 O  s                 23     -1.888903  1 O  dzz        
+    18     -1.368122  1 O  dxx               21     -1.355457  1 O  dyy        
+     9      1.183659  1 O  pz                32      0.995654  2 C  pz         
+    10      0.935320  1 O  s                 46      0.851750  2 C  dzz        
+     2     -0.643934  1 O  s                  5     -0.554491  1 O  pz         
+
+ Vector   51  Occ=0.000000D+00  E= 2.755288D+01
+              MO Center= -3.7D-16, -6.0D-16, -5.2D-01, r^2= 1.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.567974  2 C  s                 24     -2.114633  2 C  s          
+    33     -1.132688  2 C  s                 29     -1.073215  2 C  s          
+    44      0.655590  2 C  dyy               46      0.658804  2 C  dzz        
+    41      0.637774  2 C  dxx               14      0.597942  1 O  s          
+    17     -0.257591  1 O  pz                37     -0.173931  2 C  s          
+
+ Vector   52  Occ=0.000000D+00  E= 5.703282D+01
+              MO Center= -2.5D-18,  1.8D-16,  6.7D-01, r^2= 6.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      6.356588  1 O  s                 37     -2.919871  2 C  s          
-    33     -2.120921  2 C  s                 10     -1.489236  1 O  s          
-    40     -1.460023  2 C  pz                17     -1.124093  1 O  pz         
-    36     -0.393202  2 C  pz                13     -0.267734  1 O  pz         
- 
- Vector   20  Occ=0.000000D+00  E= 4.827728D-01
-              MO Center=  2.0D-16, -5.6D-14, -1.2D+00, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    14      4.187953  1 O  s                 33     -3.481087  2 C  s          
-    36     -3.383304  2 C  pz                10      1.703718  1 O  s          
-    17     -1.506552  1 O  pz                37     -1.445888  2 C  s          
-    13     -1.050807  1 O  pz                48     -0.467887  3 H  s          
-    51     -0.467887  4 H  s                 40      0.221441  2 C  pz         
- 
- Vector   21  Occ=0.000000D+00  E= 6.351211D-01
-              MO Center= -1.5D-14, -2.3D-13, -7.5D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -3.754190  2 C  s                 14      3.530373  1 O  s          
-    49     -1.830738  3 H  s                 52     -1.830738  4 H  s          
-    48      1.365784  3 H  s                 51      1.365784  4 H  s          
-    36     -1.208470  2 C  pz                17     -1.190932  1 O  pz         
-    13     -0.864240  1 O  pz                10      0.849801  1 O  s          
- 
+     2      2.713438  1 O  s                  1     -2.323555  1 O  s          
+     6     -1.080352  1 O  s                 23      0.607548  1 O  dzz        
+    18      0.562210  1 O  dxx               21      0.560970  1 O  dyy        
+    10     -0.461947  1 O  s                 14      0.273360  1 O  s          
+    37     -0.123871  2 C  s                 32     -0.104617  2 C  pz         
+
 
  center of mass
  --------------
@@ -735,70 +1068,70 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  moments of inertia (a.u.)
  ------------------
-          52.580104018329           0.000000000000           0.000000000000
+          52.580104018330           0.000000000000           0.000000000000
            0.000000000000          46.260024154175           0.000000000000
            0.000000000000           0.000000000000           6.320079864154
- 
+
      Multipole analysis of the density
      ---------------------------------
- 
+
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000     -8.000000     -8.000000     16.000000
- 
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
+
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.585455     -0.792726     -0.792726     -0.000004
- 
-     2   2 0 0     -8.677280     -4.338640     -4.338640      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -8.352726     -7.311868     -7.311868      6.271009
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -8.995920    -18.407128    -18.407128     27.818335
- 
+     1   0 0 1     -1.580467     -0.790231     -0.790231     -0.000004
+
+     2   2 0 0     -8.677774     -4.338887     -4.338887      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0     -8.354997     -7.313003     -7.313003      6.271009
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -8.997820    -18.408078    -18.408078     27.818335
+
 
  Parallel integral file used      10 records with       0 large values
 
                                 NWChem TDDFT Module
                                 -------------------
- 
- 
+
+
             General Information
             -------------------
-           No. of orbitals :   104
-            Alpha orbitals :    52
-             Beta orbitals :    52
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :    52
+           No. of orbitals :     104
+            Alpha orbitals :      52
+             Beta orbitals :      52
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      52
         Use of symmetry is : off
       Symmetry adaption is : off
-         Schwarz screening : 0.10D-07
- 
+         Schwarz screening :  0.10D-07
+
               XC Information
               --------------
               Hartree-Fock (Exact) Exchange   1.00          
- 
+
              TDDFT Information
              -----------------
           Calculation type : CIS               
          Wavefunction type : Restricted singlets
-          No. of electrons :    16
-           Alpha electrons :     8
-            Beta electrons :     8
-              No. of roots :    10
-          Max subspacesize :  6000
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :      16
+           Alpha electrons :       8
+            Beta electrons :       8
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
- 
+        Davidson threshold :  0.10D-03
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -830,29 +1163,29 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  G(SMD-CDS) energy (kcal/mol)  =     4.106
  SMD-CDS SASA (angstrom**2)    =    74.096
 
- 
+
             Memory Information
             ------------------
           Available GA space size is         104854068 doubles
-          Available MA space size is          26209748 doubles
+          Available MA space size is          26209740 doubles
           Length of a trial vector is          352
           Estimated peak GA usage is           6563952 doubles
           Estimated peak MA usage is             51000 doubles
- 
+
    10 smallest eigenvalue differences (eV) 
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
-    1    1    8    9 a        -0.447     0.079    14.334
-    2    1    8   10 a        -0.447     0.083    14.427
-    3    1    8   11 a        -0.447     0.098    14.850
-    4    1    8   12 a        -0.447     0.099    14.871
+    1    1    8    9 a        -0.447     0.079    14.333
+    2    1    8   10 a        -0.447     0.083    14.425
+    3    1    8   11 a        -0.447     0.098    14.846
+    4    1    8   12 a        -0.447     0.099    14.869
     5    1    8   13 a        -0.447     0.158    16.459
-    6    1    7    9 a        -0.555     0.079    17.260
-    7    1    7   10 a        -0.555     0.083    17.354
-    8    1    7   11 a        -0.555     0.098    17.777
-    9    1    7   12 a        -0.555     0.099    17.797
-   10    1    8   14 a        -0.447     0.251    19.005
+    6    1    7    9 a        -0.555     0.079    17.254
+    7    1    7   10 a        -0.555     0.083    17.346
+    8    1    7   11 a        -0.555     0.098    17.768
+    9    1    7   12 a        -0.555     0.099    17.790
+   10    1    8   14 a        -0.447     0.251    19.012
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -860,200 +1193,225 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.20E+00   0.10+100        1.1
-    2     20       0     0.10E+00   0.34E-01        1.1
-    3     30       0     0.37E-01   0.24E-01        1.1
-    4     40       0     0.24E+00   0.45E-01        1.1
-    5     50       0     0.57E-01   0.30E-01        1.1
-    6     60       3     0.15E-01   0.20E-02        1.1
-    7     67       5     0.35E-02   0.74E-04        1.0
-    8     72       9     0.68E-03   0.29E-05        1.0
-    9     73       9     0.11E-03   0.97E-07        0.8
-   10     74      10     0.88E-04   0.38E-08        0.8
+    1     10       0     0.20E+00   0.10+100        1.8
+    2     20       0     0.10E+00   0.34E-01        2.0
+    3     30       0     0.37E-01   0.24E-01        2.0
+    4     40       0     0.24E+00   0.45E-01        2.0
+    5     50       0     0.57E-01   0.30E-01        2.1
+    6     60       3     0.15E-01   0.20E-02        2.0
+    7     67       5     0.35E-02   0.75E-04        1.9
+    8     72       9     0.68E-03   0.29E-05        1.9
+    9     73       9     0.11E-03   0.98E-07        1.6
+   10     74      10     0.87E-04   0.38E-08        1.7
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
- 
-  Ground state a        -113.906401514952 a.u.
- 
+
+  Ground state a        -113.906235689650 a.u.
+
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.184009792 a.u.                5.0072 eV 
+  Root   1 singlet a              0.183867542 a.u.                5.0033 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.66808  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.    5  a   ---  Virt.   10  a     -0.05426
-     Occ.    5  a   ---  Virt.   17  a     -0.05073
-     Occ.    8  a   ---  Virt.   10  a     -0.74692
-     Occ.    8  a   ---  Virt.   13  a     -0.61039
-     Occ.    8  a   ---  Virt.   17  a     -0.22134
-     Occ.    8  a   ---  Virt.   23  a      0.08838
-     Occ.    8  a   ---  Virt.   28  a     -0.05553
+     Transition Moments   XX  0.00000  XY  0.66751  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000147
+     Magnetic Dipole                               0.0000022977
+     Total Oscillator Strength                     0.0000023124
+
+     Occ.    5  a   ---  Virt.   10  a        0.05456
+     Occ.    5  a   ---  Virt.   17  a        0.05080
+     Occ.    8  a   ---  Virt.   10  a        0.74686
+     Occ.    8  a   ---  Virt.   13  a        0.61044
+     Occ.    8  a   ---  Virt.   17  a        0.22121
+     Occ.    8  a   ---  Virt.   23  a       -0.08836
+     Occ.    8  a   ---  Virt.   28  a        0.05561
   ----------------------------------------------------------------------------
-  Root   2 singlet a              0.326489750 a.u.                8.8842 eV 
+  Root   2 singlet a              0.326533088 a.u.                8.8854 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.05484   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -1.50065  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00065
- 
-     Occ.    5  a   ---  Virt.   11  a     -0.06262
-     Occ.    8  a   ---  Virt.    9  a      0.91903
-     Occ.    8  a   ---  Virt.   11  a     -0.28567
-     Occ.    8  a   ---  Virt.   15  a      0.09211
-     Occ.    8  a   ---  Virt.   19  a      0.22567
+     Transition Moments    X  0.00000   Y  0.05701   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -1.50372  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0007075204
+     Electric Quadrupole                           0.0000004192
+     Magnetic Dipole                               0.0000019230
+     Total Oscillator Strength                     0.0007098626
+
+     Occ.    5  a   ---  Virt.   11  a       -0.06277
+     Occ.    8  a   ---  Virt.    9  a        0.91765
+     Occ.    8  a   ---  Virt.   11  a       -0.29018
+     Occ.    8  a   ---  Virt.   14  a       -0.05035
+     Occ.    8  a   ---  Virt.   15  a        0.09213
+     Occ.    8  a   ---  Virt.   19  a        0.22534
   ----------------------------------------------------------------------------
-  Root   3 singlet a              0.363472914 a.u.                9.8906 eV 
+  Root   3 singlet a              0.363278698 a.u.                9.8853 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.59498   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -1.18961  ZZ  0.00000
-     Dipole Oscillator Strength                         0.08578
- 
-     Occ.    5  a   ---  Virt.    9  a     -0.09473
-     Occ.    5  a   ---  Virt.   11  a     -0.05698
-     Occ.    8  a   ---  Virt.    9  a      0.28941
-     Occ.    8  a   ---  Virt.   11  a      0.91583
-     Occ.    8  a   ---  Virt.   14  a     -0.08467
-     Occ.    8  a   ---  Virt.   15  a      0.16299
-     Occ.    8  a   ---  Virt.   19  a     -0.10648
-     Occ.    8  a   ---  Virt.   20  a      0.11229
+     Transition Moments    X -0.00000   Y  0.59452   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -1.18743  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0856021171
+     Electric Quadrupole                           0.0000003600
+     Magnetic Dipole                               0.0000001717
+     Total Oscillator Strength                     0.0856026488
+
+     Occ.    5  a   ---  Virt.    9  a       -0.09506
+     Occ.    5  a   ---  Virt.   11  a       -0.05636
+     Occ.    8  a   ---  Virt.    9  a        0.29389
+     Occ.    8  a   ---  Virt.   11  a        0.91442
+     Occ.    8  a   ---  Virt.   14  a       -0.08529
+     Occ.    8  a   ---  Virt.   15  a        0.16204
+     Occ.    8  a   ---  Virt.   19  a       -0.10716
+     Occ.    8  a   ---  Virt.   20  a        0.11252
   ----------------------------------------------------------------------------
-  Root   4 singlet a              0.364666075 a.u.                9.9231 eV 
+  Root   4 singlet a              0.364604507 a.u.                9.9214 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.95078
-     Transition Moments   XX  0.48931  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.74362  YZ  0.00000  ZZ -0.05529
-     Dipole Oscillator Strength                         0.21977
- 
-     Occ.    4  a   ---  Virt.    9  a     -0.05476
-     Occ.    5  a   ---  Virt.   16  a      0.08307
-     Occ.    7  a   ---  Virt.   10  a     -0.40297
-     Occ.    7  a   ---  Virt.   13  a     -0.30901
-     Occ.    7  a   ---  Virt.   17  a     -0.07795
-     Occ.    8  a   ---  Virt.   12  a      0.80650
-     Occ.    8  a   ---  Virt.   16  a      0.18743
-     Occ.    8  a   ---  Virt.   18  a      0.14774
-     Occ.    8  a   ---  Virt.   22  a      0.07938
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.95272
+     Transition Moments   XX  0.49134  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.74384  YZ  0.00000  ZZ -0.05552
+     Dipole Oscillator Strength                    0.2206305999
+     Electric Quadrupole                           0.0000000431
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.2206306430
+
+     Occ.    4  a   ---  Virt.    9  a       -0.05479
+     Occ.    5  a   ---  Virt.   16  a        0.08319
+     Occ.    7  a   ---  Virt.   10  a       -0.40471
+     Occ.    7  a   ---  Virt.   13  a       -0.31017
+     Occ.    7  a   ---  Virt.   17  a       -0.07801
+     Occ.    8  a   ---  Virt.   12  a        0.80514
+     Occ.    8  a   ---  Virt.   16  a        0.18708
+     Occ.    8  a   ---  Virt.   18  a        0.14784
+     Occ.    8  a   ---  Virt.   22  a        0.07962
   ----------------------------------------------------------------------------
-  Root   5 singlet a              0.384594378 a.u.               10.4653 eV 
+  Root   5 singlet a              0.384584651 a.u.               10.4651 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00756  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.    5  a   ---  Virt.   10  a     -0.10514
-     Occ.    5  a   ---  Virt.   13  a     -0.11185
-     Occ.    5  a   ---  Virt.   17  a     -0.08409
-     Occ.    8  a   ---  Virt.   10  a     -0.57843
-     Occ.    8  a   ---  Virt.   13  a      0.77466
-     Occ.    8  a   ---  Virt.   17  a     -0.15167
-     Occ.    8  a   ---  Virt.   23  a     -0.09605
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00614  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000001224
+     Total Oscillator Strength                     0.0000001224
+
+     Occ.    5  a   ---  Virt.   10  a        0.10407
+     Occ.    5  a   ---  Virt.   13  a        0.11107
+     Occ.    5  a   ---  Virt.   17  a        0.08364
+     Occ.    8  a   ---  Virt.   10  a        0.57883
+     Occ.    8  a   ---  Virt.   13  a       -0.77476
+     Occ.    8  a   ---  Virt.   17  a        0.15123
+     Occ.    8  a   ---  Virt.   23  a        0.09607
   ----------------------------------------------------------------------------
-  Root   6 singlet a              0.385630274 a.u.               10.4935 eV 
+  Root   6 singlet a              0.385428156 a.u.               10.4880 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.01116   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  1.11816
+     Transition Moments    X  0.01041   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ -1.11730
      Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00003
- 
-     Occ.    3  a   ---  Virt.   10  a     -0.05251
-     Occ.    3  a   ---  Virt.   13  a     -0.06061
-     Occ.    6  a   ---  Virt.   10  a      0.72539
-     Occ.    6  a   ---  Virt.   13  a      0.62480
-     Occ.    6  a   ---  Virt.   17  a      0.23240
-     Occ.    6  a   ---  Virt.   23  a     -0.11266
-     Occ.    6  a   ---  Virt.   28  a      0.06265
+     Dipole Oscillator Strength                    0.0000278447
+     Electric Quadrupole                           0.0000003806
+     Magnetic Dipole                               0.0000075250
+     Total Oscillator Strength                     0.0000357503
+
+     Occ.    3  a   ---  Virt.   10  a        0.05249
+     Occ.    3  a   ---  Virt.   13  a        0.06063
+     Occ.    6  a   ---  Virt.   10  a       -0.72537
+     Occ.    6  a   ---  Virt.   13  a       -0.62490
+     Occ.    6  a   ---  Virt.   17  a       -0.23224
+     Occ.    6  a   ---  Virt.   23  a        0.11263
+     Occ.    6  a   ---  Virt.   28  a       -0.06271
   ----------------------------------------------------------------------------
-  Root   7 singlet a              0.385745262 a.u.               10.4967 eV 
+  Root   7 singlet a              0.385532030 a.u.               10.4909 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.59087
-     Transition Moments   XX  0.50651  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.61660  YZ  0.00000  ZZ -0.94219
-     Dipole Oscillator Strength                         0.08978
- 
-     Occ.    6  a   ---  Virt.   20  a      0.07684
-     Occ.    6  a   ---  Virt.   21  a      0.05005
-     Occ.    6  a   ---  Virt.   24  a     -0.05334
-     Occ.    6  a   ---  Virt.   26  a      0.05457
-     Occ.    6  a   ---  Virt.   27  a      0.05201
-     Occ.    7  a   ---  Virt.   10  a     -0.65401
-     Occ.    7  a   ---  Virt.   13  a     -0.42555
-     Occ.    7  a   ---  Virt.   17  a     -0.10598
-     Occ.    8  a   ---  Virt.   12  a     -0.54153
-     Occ.    8  a   ---  Virt.   16  a      0.13932
-     Occ.    8  a   ---  Virt.   18  a     -0.14913
-     Occ.    8  a   ---  Virt.   22  a      0.08693
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.58827
+     Transition Moments   XX  0.50640  XY -0.00000  XZ -0.00000
+     Transition Moments   YY -0.61906  YZ  0.00000  ZZ -0.94182
+     Dipole Oscillator Strength                    0.0889465772
+     Electric Quadrupole                           0.0000001764
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0889467536
+
+     Occ.    6  a   ---  Virt.   20  a        0.07668
+     Occ.    6  a   ---  Virt.   21  a        0.05002
+     Occ.    6  a   ---  Virt.   24  a       -0.05327
+     Occ.    6  a   ---  Virt.   26  a        0.05455
+     Occ.    6  a   ---  Virt.   27  a        0.05192
+     Occ.    7  a   ---  Virt.   10  a       -0.65303
+     Occ.    7  a   ---  Virt.   13  a       -0.42459
+     Occ.    7  a   ---  Virt.   17  a       -0.10565
+     Occ.    8  a   ---  Virt.   12  a       -0.54357
+     Occ.    8  a   ---  Virt.   16  a        0.13947
+     Occ.    8  a   ---  Virt.   18  a       -0.14933
+     Occ.    8  a   ---  Virt.   22  a        0.08680
   ----------------------------------------------------------------------------
-  Root   8 singlet a              0.417699301 a.u.               11.3662 eV 
+  Root   8 singlet a              0.417704168 a.u.               11.3663 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.73422  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.    5  a   ---  Virt.   10  a     -0.70728
-     Occ.    5  a   ---  Virt.   13  a     -0.60908
-     Occ.    5  a   ---  Virt.   17  a     -0.18625
-     Occ.    5  a   ---  Virt.   23  a      0.10570
-     Occ.    8  a   ---  Virt.   10  a      0.21443
-     Occ.    8  a   ---  Virt.   13  a     -0.08105
-     Occ.    8  a   ---  Virt.   17  a     -0.15452
+     Transition Moments    X  0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.73504  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000002097
+     Magnetic Dipole                               0.0000013916
+     Total Oscillator Strength                     0.0000016013
+
+     Occ.    5  a   ---  Virt.   10  a       -0.70740
+     Occ.    5  a   ---  Virt.   13  a       -0.60933
+     Occ.    5  a   ---  Virt.   17  a       -0.18605
+     Occ.    5  a   ---  Virt.   23  a        0.10573
+     Occ.    8  a   ---  Virt.   10  a        0.21390
+     Occ.    8  a   ---  Virt.   13  a       -0.07958
+     Occ.    8  a   ---  Virt.   17  a       -0.15468
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.431513138 a.u.               11.7421 eV 
+  Root   9 singlet a              0.431429068 a.u.               11.7398 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.62536   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.46964
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.11250
- 
-     Occ.    7  a   ---  Virt.    9  a     -0.89122
-     Occ.    7  a   ---  Virt.   11  a      0.37907
-     Occ.    7  a   ---  Virt.   15  a     -0.05428
-     Occ.    7  a   ---  Virt.   19  a     -0.23679
+     Transition Moments    X -0.62554   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.46704
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.1125442197
+     Electric Quadrupole                           0.0000000933
+     Magnetic Dipole                               0.0000000170
+     Total Oscillator Strength                     0.1125443300
+
+     Occ.    7  a   ---  Virt.    9  a        0.88923
+     Occ.    7  a   ---  Virt.   11  a       -0.38387
+     Occ.    7  a   ---  Virt.   15  a        0.05459
+     Occ.    7  a   ---  Virt.   19  a        0.23643
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.465293662 a.u.               12.6613 eV 
+  Root  10 singlet a              0.465493118 a.u.               12.6667 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.30476   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -0.25722  ZZ  0.00000
-     Dipole Oscillator Strength                         0.02881
- 
-     Occ.    5  a   ---  Virt.    9  a      0.08095
-     Occ.    5  a   ---  Virt.   11  a     -0.11006
-     Occ.    5  a   ---  Virt.   14  a      0.09549
-     Occ.    8  a   ---  Virt.    9  a      0.07966
-     Occ.    8  a   ---  Virt.   14  a      0.96230
-     Occ.    8  a   ---  Virt.   19  a     -0.08811
-     Occ.    8  a   ---  Virt.   20  a      0.12953
-     Occ.    8  a   ---  Virt.   27  a      0.05455
- 
+     Transition Moments    X  0.00000   Y  0.31030   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.24482  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0298796469
+     Electric Quadrupole                           0.0000000322
+     Magnetic Dipole                               0.0000032653
+     Total Oscillator Strength                     0.0298829444
+
+     Occ.    5  a   ---  Virt.    9  a       -0.08048
+     Occ.    5  a   ---  Virt.   11  a        0.11029
+     Occ.    5  a   ---  Virt.   14  a       -0.09492
+     Occ.    8  a   ---  Virt.    9  a       -0.08058
+     Occ.    8  a   ---  Virt.   14  a       -0.96233
+     Occ.    8  a   ---  Virt.   19  a        0.08774
+     Occ.    8  a   ---  Virt.   20  a       -0.12970
+     Occ.    8  a   ---  Virt.   27  a       -0.05457
+
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -113.906401514952
-        Excitation energy =      0.184009791856
-     Excited state energy =   -113.722391723096
- 
- fn_civecs: 
- ./H2COWat_VEMExc_CISHF.civecs_singlet                                          
-                                                                                
-                                                                                
-                   
+      Ground state energy =   -113.906235689650
+        Excitation energy =      0.183867542154
+     Excited state energy =   -113.722368147497
+
+  stored tddft:energy   -113.72236814749651     
+ fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                          
 
   CI vectors are stored in ./H2COWat_VEMExc_CISHF.civecs_si
- 
- 
+
+
                            NWChem TDDFT Gradient Module
                            ----------------------------
- 
- 
- ./H2COWat_VEMExc_CISHF.civecs_singlet                                          
-                                                                                
-                                                                                
-                   
- 
+
+
+ ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                          
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -1087,11 +1445,12 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Calculated gradients of:
  Number of Singlet roots   1
- Singlet roots    1 
- 
- Start at time  cpu:       12.4s  wall:       14.6s
- 
-TDDFT Energy Check(  1) =       0.18400979185572
+ Singlet roots    1
+
+ Start at time  cpu:       20.5s  wall:       20.5s
+
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.18386754215365
 
 
 Iterative solution of linear equations
@@ -1100,23 +1459,41 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time     18.6
+        Start time     26.8
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    1.21D-01      19.5
-     2      2    2.65D-02      20.4
-     3      3    5.54D-03      21.4
-     4      4    1.33D-03      22.3
-     5      5    3.97D-04      23.2
-     6      6    8.35D-05      24.1
-     7      7    1.51D-05      25.1
-     8      8    1.64D-06      26.0
-     Dipole Moment    X  0.00000   Y  0.00000   Z -1.04483
- 
+     1      1    1.22D-01      28.5
+     2      2    2.65D-02      30.2
+     3      3    5.53D-03      31.8
+     4      4    1.33D-03      33.4
+     5      5    3.97D-04      35.0
+     6      6    8.37D-05      36.5
+     7      7    1.51D-05      38.1
+     8      8    1.65D-06      39.5
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -1.038719
+
+     2   2 0 0    -10.555305
+     2   1 1 0      0.000000
+     2   1 0 1     -0.000000
+     2   0 2 0     -7.384733
+     2   0 1 1     -0.000000
+     2   0 0 2     -8.701892
+
+
      No. of electrons (tr(P*S)):     0.1600000E+02
- 
+
 
                           COSMO-VEM solvation results
                           ---------------------------
@@ -1126,23 +1503,23 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #1
- (1)          GS equilibrium total free energy =      -113.9129453243
- (2)               GS polarization free energy =        -0.0189147085 (   -0.5147 eV)
- (3)                 GSRF ES total free energy =      -113.7289355325
- (4)          GSRF ES polarization free energy =        -0.0049403307 (   -0.1344 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.1840097919 (    5.0072 eV)
- (6)                cGSRF ES total free energy =      -113.7318703017
- (7)         cGSRF ES polarization free energy =        -0.0078751000 (   -0.2143 eV)
- (8)        fast polarization component of (7) =        -0.0051588401 (   -0.1404 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0029347693 (   -0.0799 eV)
- (10)        cGSRF excitation energy (6) - (1) =         0.1810750226 (    4.9273 eV)
- 
- TDDFT Gradient time  cpu:       14.6s  wall:       16.5s
- 
+ (1)          GS equilibrium total free energy =      -113.9127794990
+ (2)               GS polarization free energy =        -0.0186380248 (   -0.5072 eV)
+ (3)                 GSRF ES total free energy =      -113.7289119569
+ (4)          GSRF ES polarization free energy =        -0.0047785681 (   -0.1300 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1838675422 (    5.0033 eV)
+ (6)                cGSRF ES total free energy =      -113.7318080898
+ (7)         cGSRF ES polarization free energy =        -0.0076747011 (   -0.2088 eV)
+ (8)        fast polarization component of (7) =        -0.0050473804 (   -0.1373 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0028961329 (   -0.0788 eV)
+ (10)        cGSRF excitation energy (6) - (1) =         0.1809714092 (    4.9245 eV)
+
+ TDDFT Gradient time  cpu:       24.1s  wall:       24.1s
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -1154,7 +1531,7 @@ Iterative solution of linear equations
  H                          6-311+G*                 3        3   3s
 
 
- 
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -1171,18 +1548,6 @@ Iterative solution of linear equations
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.520
-    2  6.000  1.850
-    3  1.000  1.200
-    4  1.000  1.200
 
  solvent accessible surface
  --------------------------
@@ -1203,6 +1568,18 @@ Iterative solution of linear equations
  number of -cosmo- surface points =      276
  molecular surface =     53.589 angstrom**2
  molecular volume  =     28.564 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.520
+    2  6.000  1.850
+    3  1.000  1.200
+    4  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -1210,7 +1587,7 @@ Iterative solution of linear equations
  SMD-CDS SASA (angstrom**2)    =    74.096
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -1222,51 +1599,51 @@ Iterative solution of linear equations
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    52
                      number of shells:    26
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
- 
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
               XC Information
               --------------
                      Hartree-Fock (Exact) Exchange  1.000          
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
+
 
- 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
 
  Loading old vectors from job with title :
 
 
 
-   Time after variat. SCF:     27.0
-   Time prior to 1st pass:     27.0
+   Time after variat. SCF:     44.6
+   Time prior to 1st pass:     44.6
 
  Integral file          = ./H2COWat_VEMExc_CISHF.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   =  13331
+ Max. records in memory =     10        Max. records in file   = 120026
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -1275,205 +1652,537 @@ Iterative solution of linear equations
 
 File balance: exchanges=     0  moved=     0  time=   0.0
 
-  Resetting Diis
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.51            12512888
+           Heap Space remaining (MW):       12.45            12447348
           Stack Space remaining (MW):       13.11            13106780
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0          1   -113.9032552577 -1.45D+02  0.00D+00              27.3
- d= 0,ls=0.0          2   -113.9032552577  0.00D+00  0.00D+00              27.5
+ d= 0,ls=0.0          1   -113.9031153149 -1.45D+02  0.00D+00              44.7
+ d= 0,ls=0.0          2   -113.9031153149  0.00D+00  0.00D+00              44.8
+
 
+         Total DFT energy =     -113.903115314863
+      One electron energy =     -217.761130047988
+           Coulomb energy =       86.406174158795
+    Exchange-Corr. energy =      -14.095001270170
+ Nuclear repulsion energy =       31.351889783871
 
-         Total DFT energy =     -113.903255257747
-      One electron energy =     -217.765812513433
-           Coulomb energy =       86.408474401415
-    Exchange-Corr. energy =      -14.095212998610
- Nuclear repulsion energy =       31.351889783872
+             COSMO energy =        0.194952060629
 
  Numeric. integr. density =        0.000000000000
 
-     Total iterative time =      0.5s
+     Total iterative time =      0.2s
+
 
 
- 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
- Vector    1  Occ=2.000000D+00  E=-2.057677D+01
-              MO Center=  1.5D-17,  3.0D-17,  6.7D-01, r^2= 1.5D-02
+
+ Vector    1  Occ=2.000000D+00  E=-2.057673D+01
+              MO Center=  1.1D-18, -1.4D-17,  6.7D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.551494  1 O  s                  2      0.471461  1 O  s          
- 
- Vector    2  Occ=2.000000D+00  E=-1.135164D+01
-              MO Center= -3.3D-17, -4.1D-17, -5.3D-01, r^2= 2.7D-02
+
+ Vector    2  Occ=2.000000D+00  E=-1.135167D+01
+              MO Center= -2.9D-17, -8.4D-17, -5.3D-01, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.563540  2 C  s                 25      0.466229  2 C  s          
- 
- Vector    3  Occ=2.000000D+00  E=-1.418991D+00
-              MO Center= -6.5D-16,  7.7D-16,  3.5D-01, r^2= 4.9D-01
+
+ Vector    3  Occ=2.000000D+00  E=-1.418862D+00
+              MO Center= -5.3D-16,  1.5D-15,  3.5D-01, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500180  1 O  s                 10      0.355219  1 O  s          
+    29      0.245254  2 C  s                  2     -0.177270  1 O  s          
+    32      0.111042  2 C  pz                 1     -0.106546  1 O  s          
+     9     -0.099545  1 O  pz                25     -0.095766  2 C  s          
+    28      0.085105  2 C  pz                33      0.080387  2 C  s          
+
+ Vector    4  Occ=2.000000D+00  E=-8.676697D-01
+              MO Center= -2.1D-15, -1.2D-14, -5.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.418894  2 C  s                 33      0.312834  2 C  s          
+    10     -0.279515  1 O  s                  6     -0.238325  1 O  s          
+    25     -0.148295  2 C  s                  9     -0.128480  1 O  pz         
+    32     -0.124013  2 C  pz                48      0.112706  3 H  s          
+    51      0.112706  4 H  s                 47      0.103218  3 H  s          
+
+ Vector    5  Occ=2.000000D+00  E=-6.957795D-01
+              MO Center=  5.5D-17,  3.1D-14, -2.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.304038  2 C  py                 8      0.256818  1 O  py         
+    12      0.197621  1 O  py                27      0.174087  2 C  py         
+     4      0.163662  1 O  py                35      0.145700  2 C  py         
+    48      0.130038  3 H  s                 51     -0.130038  4 H  s          
+    47      0.102971  3 H  s                 50     -0.102971  4 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-6.625035D-01
+              MO Center=  9.1D-16, -2.3D-14,  3.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.339800  1 O  pz                10      0.288212  1 O  s          
+    32     -0.282677  2 C  pz                 5      0.227265  1 O  pz         
+    13      0.224446  1 O  pz                28     -0.172296  2 C  pz         
+     6      0.164557  1 O  s                 36     -0.115075  2 C  pz         
+    48      0.080475  3 H  s                 51      0.080475  4 H  s          
+
+ Vector    7  Occ=2.000000D+00  E=-5.522137D-01
+              MO Center=  4.7D-16,  9.8D-17,  3.4D-01, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.361684  1 O  px                11      0.327938  1 O  px         
+     3      0.229481  1 O  px                30      0.228804  2 C  px         
+    34      0.139867  2 C  px                26      0.130328  2 C  px         
+    43      0.088757  2 C  dxz               20     -0.047099  1 O  dxz        
+    15      0.037221  1 O  px         
+
+ Vector    8  Occ=2.000000D+00  E=-4.439629D-01
+              MO Center= -5.0D-17,  2.3D-15,  8.2D-03, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.378987  1 O  py                 8      0.366503  1 O  py         
+     4      0.239580  1 O  py                48     -0.179313  3 H  s          
+    51      0.179313  4 H  s                 31     -0.175826  2 C  py         
+    35     -0.136449  2 C  py                45      0.134559  2 C  dyz        
+    47     -0.106856  3 H  s                 50      0.106856  4 H  s          
+
+ Vector    9  Occ=0.000000D+00  E= 7.780819D-02
+              MO Center= -1.0D-13,  7.8D-18, -8.3D-01, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      1.079253  2 C  px                15     -0.520830  1 O  px         
+    34      0.220086  2 C  px                 7     -0.179373  1 O  px         
+    30      0.174574  2 C  px                11     -0.170109  1 O  px         
+     3     -0.109073  1 O  px                26      0.089475  2 C  px         
+    43     -0.059148  2 C  dxz        
+
+ Vector   10  Occ=0.000000D+00  E= 7.811231D-02
+              MO Center=  1.2D-13, -2.7D-13, -2.5D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      2.919629  2 C  s                 14     -2.152510  1 O  s          
+    17      0.575342  1 O  pz                33      0.564445  2 C  s          
+    49     -0.473945  3 H  s                 52     -0.473945  4 H  s          
+    36      0.399018  2 C  pz                40      0.345603  2 C  pz         
+    29     -0.141108  2 C  s                 48      0.082170  3 H  s          
+
+ Vector   11  Occ=0.000000D+00  E= 9.717306D-02
+              MO Center=  9.2D-15, -1.4D-13, -1.2D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40     -1.721635  2 C  pz                14      1.598386  1 O  s          
+    49     -0.483528  3 H  s                 52     -0.483528  4 H  s          
+    33     -0.479625  2 C  s                 37     -0.246000  2 C  s          
+    17     -0.202441  1 O  pz                48      0.100282  3 H  s          
+    51      0.100282  4 H  s                  6      0.090292  1 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 9.947920D-02
+              MO Center=  2.8D-18,  3.8D-13, -5.9D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.851249  2 C  py                49     -0.864989  3 H  s          
+    52      0.864989  4 H  s                 16     -0.494584  1 O  py         
+    31     -0.125344  2 C  py                48      0.100919  3 H  s          
+    51     -0.100919  4 H  s                 12      0.057260  1 O  py         
+    27     -0.046005  2 C  py                35      0.041617  2 C  py         
+
+ Vector   13  Occ=0.000000D+00  E= 1.556370D-01
+              MO Center= -1.5D-14,  9.0D-17, -1.3D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.908461  2 C  px                38     -0.807911  2 C  px         
+    15     -0.270951  1 O  px                11     -0.255538  1 O  px         
+    30      0.243651  2 C  px                26      0.191454  2 C  px         
+     7     -0.128449  1 O  px                 3     -0.089164  1 O  px         
+    43     -0.026758  2 C  dxz               20     -0.026337  1 O  dxz        
+
+ Vector   14  Occ=0.000000D+00  E= 2.555572D-01
+              MO Center=  3.3D-15,  8.4D-15,  1.2D+00, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.262332  1 O  pz                33      2.200918  2 C  s          
+    14     -1.029725  1 O  s                 40     -0.600122  2 C  pz         
+    13     -0.280249  1 O  pz                10     -0.269602  1 O  s          
+    36      0.221963  2 C  pz                37      0.081711  2 C  s          
+    48     -0.071177  3 H  s                 51     -0.071177  4 H  s          
+
+ Vector   15  Occ=0.000000D+00  E= 2.618826D-01
+              MO Center= -1.6D-15,  2.7D-13, -1.2D+00, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      2.614608  3 H  s                 52      2.614608  4 H  s          
+    37     -1.758445  2 C  s                 33     -1.524062  2 C  s          
+    36      1.059003  2 C  pz                14     -0.940366  1 O  s          
+    17      0.722221  1 O  pz                40      0.629139  2 C  pz         
+    29     -0.121024  2 C  s                 28      0.084052  2 C  pz         
+
+ Vector   16  Occ=0.000000D+00  E= 2.898825D-01
+              MO Center= -9.1D-18,  1.7D-14,  2.8D-01, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.629388  1 O  py                49     -1.019021  3 H  s          
+    52      1.019021  4 H  s                 12     -0.582182  1 O  py         
+    39     -0.351150  2 C  py                48      0.160526  3 H  s          
+    51     -0.160526  4 H  s                 35      0.155237  2 C  py         
+     4     -0.108836  1 O  py                 8     -0.096136  1 O  py         
+
+ Vector   17  Occ=0.000000D+00  E= 3.067857D-01
+              MO Center=  4.7D-14,  5.0D-18,  5.2D-01, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.937389  1 O  px                38     -1.022995  2 C  px         
+    11     -0.704715  1 O  px                 3     -0.136454  1 O  px         
+     7     -0.128756  1 O  px                30      0.110693  2 C  px         
+    34     -0.052564  2 C  px                26      0.032874  2 C  px         
+
+ Vector   18  Occ=0.000000D+00  E= 3.314456D-01
+              MO Center=  2.6D-17, -3.7D-13, -7.3D-01, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      2.876702  3 H  s                 52     -2.876702  4 H  s          
+    39     -1.952687  2 C  py                35     -1.763579  2 C  py         
+    16      1.494574  1 O  py                27     -0.159967  2 C  py         
+    31     -0.158109  2 C  py                12     -0.033228  1 O  py         
+    22      0.032410  1 O  dyz               47      0.025702  3 H  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.658065D-01
+              MO Center= -4.5D-14,  1.8D-13,  7.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      6.353356  1 O  s                 37     -2.918595  2 C  s          
+    33     -2.117487  2 C  s                 10     -1.490382  1 O  s          
+    40     -1.459669  2 C  pz                17     -1.122573  1 O  pz         
+    36     -0.391678  2 C  pz                13     -0.267137  1 O  pz         
+     6     -0.137002  1 O  s                 32      0.105947  2 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 4.780596D-01
+              MO Center=  9.1D-16, -5.3D-14, -1.2D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      4.187004  1 O  s                 33     -3.478305  2 C  s          
+    36     -3.383087  2 C  pz                10      1.702738  1 O  s          
+    17     -1.507166  1 O  pz                37     -1.446698  2 C  s          
+    13     -1.049750  1 O  pz                48     -0.469083  3 H  s          
+    51     -0.469083  4 H  s                 40      0.222394  2 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 6.309744D-01
+              MO Center= -2.2D-14, -2.3D-12, -7.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -3.755322  2 C  s                 14      3.534540  1 O  s          
+    49     -1.831927  3 H  s                 52     -1.831927  4 H  s          
+    48      1.365511  3 H  s                 51      1.365511  4 H  s          
+    36     -1.211767  2 C  pz                17     -1.192718  1 O  pz         
+    13     -0.864570  1 O  pz                10      0.850603  1 O  s          
+
+ Vector   22  Occ=0.000000D+00  E= 6.364091D-01
+              MO Center= -1.9D-17,  2.3D-12, -3.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      2.384123  2 C  py                48     -1.454104  3 H  s          
+    51      1.454104  4 H  s                 12     -0.535564  1 O  py         
+    39     -0.474879  2 C  py                49      0.428449  3 H  s          
+    52     -0.428449  4 H  s                 16     -0.309009  1 O  py         
+     8     -0.105546  1 O  py                 4     -0.086624  1 O  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.016386D-01
+              MO Center=  4.8D-15, -8.9D-18, -5.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.658612  2 C  px                30     -1.012686  2 C  px         
+    38     -0.513564  2 C  px                26     -0.236083  2 C  px         
+    15     -0.233222  1 O  px                11     -0.096654  1 O  px         
+     7      0.065085  1 O  px                43     -0.045627  2 C  dxz        
+    20      0.037863  1 O  dxz                3      0.030239  1 O  px         
+
+ Vector   24  Occ=0.000000D+00  E= 8.204800D-01
+              MO Center=  1.6D-15,  2.1D-12, -8.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.939553  2 C  s                 14     -1.782957  1 O  s          
+    49     -1.577668  3 H  s                 52     -1.577668  4 H  s          
+    37      1.141705  2 C  s                 29     -1.115330  2 C  s          
+    32      0.932052  2 C  pz                13      0.818061  1 O  pz         
+    10     -0.740643  1 O  s                 17      0.506735  1 O  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.317895D-01
+              MO Center=  2.2D-17, -2.0D-12, -7.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      2.851637  2 C  py                49     -2.568853  3 H  s          
+    52      2.568853  4 H  s                 31     -1.143111  2 C  py         
+    39      0.967076  2 C  py                16     -0.893259  1 O  py         
+    48      0.370209  3 H  s                 51     -0.370209  4 H  s          
+    27     -0.253920  2 C  py                12     -0.204375  1 O  py         
+
+ Vector   26  Occ=0.000000D+00  E= 9.699024D-01
+              MO Center=  4.2D-15, -7.1D-15,  4.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.390500  2 C  s                 14     -3.093610  1 O  s          
+    17      1.841488  1 O  pz                29     -1.717215  2 C  s          
+    36      1.530154  2 C  pz                13     -0.882564  1 O  pz         
+    32     -0.842296  2 C  pz                37      0.664370  2 C  s          
+    44     -0.316605  2 C  dyy               41     -0.290141  2 C  dxx        
+
+ Vector   27  Occ=0.000000D+00  E= 1.251935D+00
+              MO Center=  8.9D-15, -1.1D-14,  5.3D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.292785  2 C  s                 14     -3.026574  1 O  s          
+    13      2.757088  1 O  pz                10     -2.389455  1 O  s          
+    36      2.210402  2 C  pz                 9     -0.708684  1 O  pz         
+    37      0.640084  2 C  s                 46      0.433829  2 C  dzz        
+    17      0.336685  1 O  pz                 6      0.301105  1 O  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.307146D+00
+              MO Center= -4.4D-15, -2.2D-16,  7.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.876736  1 O  px                15     -1.106208  1 O  px         
+     7     -0.912645  1 O  px                38      0.457372  2 C  px         
+     3     -0.241891  1 O  px                34     -0.193366  2 C  px         
+    43     -0.155423  2 C  dxz               30     -0.138064  2 C  px         
+    20      0.051920  1 O  dxz        
+
+ Vector   29  Occ=0.000000D+00  E= 1.312025D+00
+              MO Center=  4.1D-16,  9.0D-15,  7.3D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.975563  1 O  py                16     -1.119842  1 O  py         
+     8     -0.865072  1 O  py                39      0.528351  2 C  py         
+    45     -0.358444  2 C  dyz               35     -0.345025  2 C  py         
+     4     -0.221478  1 O  py                31     -0.191820  2 C  py         
+    48      0.156335  3 H  s                 51     -0.156335  4 H  s          
+
+ Vector   30  Occ=0.000000D+00  E= 1.466802D+00
+              MO Center= -8.4D-16, -1.4D-18, -5.1D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.716021  2 C  dxy               19      0.126374  1 O  dxy        
+
+ Vector   31  Occ=0.000000D+00  E= 1.581956D+00
+              MO Center= -5.4D-15, -1.6D-14,  6.9D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.514969  1 O  s                 14     -2.883519  1 O  s          
+     6     -1.572469  1 O  s                 37      1.242465  2 C  s          
+    40      0.741595  2 C  pz                36     -0.737195  2 C  pz         
+    33     -0.558994  2 C  s                 32     -0.467633  2 C  pz         
+    13     -0.447474  1 O  pz                29     -0.379276  2 C  s          
+
+ Vector   32  Occ=0.000000D+00  E= 1.625327D+00
+              MO Center=  3.3D-16,  6.5D-17, -3.9D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.777905  2 C  dxz               11     -0.409601  1 O  px         
+    34      0.287685  2 C  px                20     -0.224786  1 O  dxz        
+     7     -0.138974  1 O  px                15      0.114109  1 O  px         
+    38     -0.094790  2 C  px                 3     -0.071790  1 O  px         
+    30     -0.062152  2 C  px         
+
+ Vector   33  Occ=0.000000D+00  E= 1.743328D+00
+              MO Center=  2.4D-15, -2.8D-14, -6.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.025746  2 C  s                 48     -1.249685  3 H  s          
+    51     -1.249685  4 H  s                 41     -0.951747  2 C  dxx        
+    44      0.953649  2 C  dyy               10     -0.911046  1 O  s          
+    14     -0.549262  1 O  s                 49      0.533916  3 H  s          
+    52      0.533916  4 H  s                 13      0.490999  1 O  pz         
+
+ Vector   34  Occ=0.000000D+00  E= 1.797110D+00
+              MO Center= -5.6D-17,  2.8D-14, -5.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.888711  2 C  dyz               48      1.473168  3 H  s          
+    51     -1.473168  4 H  s                 35     -0.997489  2 C  py         
+    49     -0.641402  3 H  s                 52      0.641402  4 H  s          
+    39      0.317441  2 C  py                 8     -0.262179  1 O  py         
+    47     -0.251135  3 H  s                 50      0.251135  4 H  s          
+
+ Vector   35  Occ=0.000000D+00  E= 2.217402D+00
+              MO Center=  5.7D-16,  3.4D-15, -5.5D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.442230  2 C  s                 14     -1.684223  1 O  s          
+    36      1.468284  2 C  pz                46      1.175852  2 C  dzz        
+    10     -0.907435  1 O  s                 41     -0.786113  2 C  dxx        
+    17      0.740261  1 O  pz                44     -0.691732  2 C  dyy        
+     9      0.677440  1 O  pz                37      0.511814  2 C  s          
+
+ Vector   36  Occ=0.000000D+00  E= 2.645347D+00
+              MO Center=  4.3D-16, -3.4D-16, -1.0D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.543937  3 H  s                 51      1.543937  4 H  s          
+    49     -1.419841  3 H  s                 52     -1.419841  4 H  s          
+    47     -0.978562  3 H  s                 50     -0.978562  4 H  s          
+    37      0.731390  2 C  s                 32      0.725427  2 C  pz         
+    28     -0.486958  2 C  pz                14      0.476047  1 O  s          
+
+ Vector   37  Occ=0.000000D+00  E= 2.710808D+00
+              MO Center= -6.7D-18, -4.6D-15, -7.6D-01, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49     -1.360369  3 H  s                 52      1.360369  4 H  s          
+    48      1.271589  3 H  s                 51     -1.271589  4 H  s          
+    31     -0.917802  2 C  py                47     -0.854548  3 H  s          
+    50      0.854548  4 H  s                 27      0.714728  2 C  py         
+    35      0.595281  2 C  py                39      0.549501  2 C  py         
+
+ Vector   38  Occ=0.000000D+00  E= 2.987661D+00
+              MO Center=  1.1D-14,  1.2D-16, -4.6D-01, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      1.427383  2 C  px                26     -1.279313  2 C  px         
+    34     -0.832647  2 C  px                20     -0.424944  1 O  dxz        
+    43     -0.214889  2 C  dxz               38      0.201006  2 C  px         
+    15      0.103975  1 O  px                11      0.057208  1 O  px         
+     7     -0.045548  1 O  px         
+
+ Vector   39  Occ=0.000000D+00  E= 3.209408D+00
+              MO Center= -3.3D-15, -8.1D-16,  4.3D-01, r^2= 7.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      1.413824  2 C  s                 21     -0.815394  1 O  dyy        
+    18      0.781136  1 O  dxx               41     -0.687576  2 C  dxx        
+    14     -0.571148  1 O  s                 29      0.551300  2 C  s          
+    46     -0.401770  2 C  dzz               44     -0.381432  2 C  dyy        
+    32      0.367798  2 C  pz                28     -0.300892  2 C  pz         
+
+ Vector   40  Occ=0.000000D+00  E= 3.211987D+00
+              MO Center=  1.1D-15, -6.5D-17,  6.5D-01, r^2= 4.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.734609  1 O  dxy               42     -0.283038  2 C  dxy        
+
+ Vector   41  Occ=0.000000D+00  E= 3.381273D+00
+              MO Center= -4.4D-15, -3.3D-15, -5.2D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.500172  1 O  s                 10      0.355355  1 O  s          
-    29      0.245170  2 C  s                  2     -0.177278  1 O  s          
- 
- Vector    4  Occ=2.000000D+00  E=-8.675442D-01
-              MO Center=  2.6D-16, -7.2D-15, -4.9D-01, r^2= 1.4D+00
+    33      3.156150  2 C  s                 44     -1.588742  2 C  dyy        
+    14     -1.562636  1 O  s                 29      1.509451  2 C  s          
+    46     -1.470858  2 C  dzz               41     -1.234183  2 C  dxx        
+    17      0.675951  1 O  pz                25     -0.544828  2 C  s          
+    47      0.498294  3 H  s                 50      0.498294  4 H  s          
+
+ Vector   42  Occ=0.000000D+00  E= 3.485120D+00
+              MO Center= -5.3D-16,  8.5D-15, -6.9D-01, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.419053  2 C  s                 33      0.312911  2 C  s          
-    10     -0.279853  1 O  s                  6     -0.238379  1 O  s          
- 
- Vector    5  Occ=2.000000D+00  E=-6.957223D-01
-              MO Center=  6.0D-18, -1.6D-14, -2.4D-01, r^2= 1.3D+00
+    31      1.585353  2 C  py                35     -1.314238  2 C  py         
+    27     -1.175022  2 C  py                47     -0.745633  3 H  s          
+    50      0.745633  4 H  s                 48      0.577519  3 H  s          
+    51     -0.577519  4 H  s                 45     -0.560175  2 C  dyz        
+    49      0.339510  3 H  s                 52     -0.339510  4 H  s          
+
+ Vector   43  Occ=0.000000D+00  E= 3.662211D+00
+              MO Center=  1.2D-14,  9.0D-16, -9.9D-02, r^2= 8.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.303975  2 C  py                 8      0.257039  1 O  py         
-    12      0.197975  1 O  py                27      0.174045  2 C  py         
-     4      0.163820  1 O  py         
- 
- Vector    6  Occ=2.000000D+00  E=-6.625896D-01
-              MO Center=  3.4D-16,  1.8D-14,  3.1D-01, r^2= 1.3D+00
+    32      1.933871  2 C  pz                14      1.334494  1 O  s          
+    46      1.336334  2 C  dzz               33     -1.327733  2 C  s          
+    28     -1.186130  2 C  pz                36     -0.821257  2 C  pz         
+     9      0.706828  1 O  pz                29     -0.684214  2 C  s          
+    41      0.580267  2 C  dxx               17     -0.529466  1 O  pz         
+
+ Vector   44  Occ=0.000000D+00  E= 3.721240D+00
+              MO Center= -1.7D-14, -1.2D-16,  4.9D-01, r^2= 7.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.339657  1 O  pz                10      0.287499  1 O  s          
-    32     -0.282752  2 C  pz                 5      0.227185  1 O  pz         
-    13      0.224709  1 O  pz                28     -0.172361  2 C  pz         
-     6      0.164206  1 O  s          
- 
- Vector    7  Occ=2.000000D+00  E=-5.524377D-01
-              MO Center=  1.6D-16,  2.1D-16,  3.4D-01, r^2= 9.3D-01
+    20      1.831558  1 O  dxz               43      0.934237  2 C  dxz        
+    30      0.718920  2 C  px                11     -0.409127  1 O  px         
+    26     -0.406393  2 C  px                15      0.164004  1 O  px         
+    34     -0.161052  2 C  px         
+
+ Vector   45  Occ=0.000000D+00  E= 3.772200D+00
+              MO Center= -1.0D-16, -4.0D-15,  4.0D-01, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.361784  1 O  px                11      0.328204  1 O  px         
-     3      0.229562  1 O  px                30      0.228570  2 C  px         
- 
- Vector    8  Occ=2.000000D+00  E=-4.439463D-01
-              MO Center= -1.1D-17,  4.3D-15,  7.4D-03, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+    22      1.826567  1 O  dyz               45      1.179084  2 C  dyz        
+    31      0.463195  2 C  py                12     -0.436872  1 O  py         
+    47      0.331822  3 H  s                 50     -0.331822  4 H  s          
+    49      0.319035  3 H  s                 52     -0.319035  4 H  s          
+    48     -0.315355  3 H  s                 51      0.315355  4 H  s          
+
+ Vector   46  Occ=0.000000D+00  E= 4.194863D+00
+              MO Center= -8.3D-16,  1.4D-15,  5.8D-01, r^2= 9.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.379000  1 O  py                 8      0.366279  1 O  py         
-     4      0.239441  1 O  py                48     -0.179210  3 H  s          
-    51      0.179210  4 H  s                 31     -0.176280  2 C  py         
- 
- Vector    9  Occ=0.000000D+00  E= 7.781498D-02
-              MO Center= -2.0D-13, -7.9D-17, -8.3D-01, r^2= 6.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.079005  2 C  px                15     -0.520437  1 O  px         
-    34      0.220081  2 C  px                 7     -0.179300  1 O  px         
-    30      0.174810  2 C  px                11     -0.170153  1 O  px         
- 
- Vector   10  Occ=0.000000D+00  E= 7.815228D-02
-              MO Center=  2.0D-13,  5.9D-13, -2.3D-01, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      2.921244  2 C  s                 14     -2.163299  1 O  s          
-    17      0.577625  1 O  pz                33      0.568810  2 C  s          
-    49     -0.470955  3 H  s                 52     -0.470955  4 H  s          
-    36      0.399169  2 C  pz                40      0.357779  2 C  pz         
- 
- Vector   11  Occ=0.000000D+00  E= 9.725686D-02
-              MO Center= -1.6D-15,  4.1D-13, -1.3D+00, r^2= 1.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40     -1.718203  2 C  pz                14      1.580553  1 O  s          
-    49     -0.487832  3 H  s                 52     -0.487832  4 H  s          
-    33     -0.475695  2 C  s                 37     -0.222325  2 C  s          
-    17     -0.200016  1 O  pz         
- 
- Vector   12  Occ=0.000000D+00  E= 9.955689D-02
-              MO Center=  1.5D-17, -9.3D-13, -5.9D-01, r^2= 1.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.851217  2 C  py                49     -0.865758  3 H  s          
-    52      0.865758  4 H  s                 16     -0.493798  1 O  py         
- 
- Vector   13  Occ=0.000000D+00  E= 1.555908D-01
-              MO Center= -1.8D-15, -9.4D-17, -1.3D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.908530  2 C  px                38     -0.807408  2 C  px         
-    15     -0.272054  1 O  px                11     -0.255001  1 O  px         
-    30      0.243658  2 C  px                26      0.191467  2 C  px         
- 
- Vector   14  Occ=0.000000D+00  E= 2.552888D-01
-              MO Center=  4.3D-16,  1.8D-14,  1.2D+00, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.269144  1 O  pz                33      2.189321  2 C  s          
-    14     -1.037214  1 O  s                 40     -0.596695  2 C  pz         
-    13     -0.279366  1 O  pz                10     -0.272505  1 O  s          
-    36      0.233695  2 C  pz         
- 
- Vector   15  Occ=0.000000D+00  E= 2.621141D-01
-              MO Center= -8.3D-16,  6.2D-13, -1.2D+00, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    49      2.614672  3 H  s                 52      2.614672  4 H  s          
-    37     -1.758165  2 C  s                 33     -1.542931  2 C  s          
-    36      1.057841  2 C  pz                14     -0.932621  1 O  s          
-    17      0.701914  1 O  pz                40      0.634460  2 C  pz         
- 
- Vector   16  Occ=0.000000D+00  E= 2.898523D-01
-              MO Center=  3.2D-17, -4.0D-13,  2.9D-01, r^2= 6.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.634951  1 O  py                49     -1.008159  3 H  s          
-    52      1.008159  4 H  s                 12     -0.582225  1 O  py         
-    39     -0.359115  2 C  py                48      0.160431  3 H  s          
-    51     -0.160431  4 H  s          
- 
- Vector   17  Occ=0.000000D+00  E= 3.065750D-01
-              MO Center=  2.5D-14, -7.1D-18,  5.2D-01, r^2= 6.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.937269  1 O  px                38     -1.023650  2 C  px         
-    11     -0.704682  1 O  px         
- 
- Vector   18  Occ=0.000000D+00  E= 3.315476D-01
-              MO Center=  3.9D-17,  9.3D-13, -7.3D-01, r^2= 7.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    49      2.880405  3 H  s                 52     -2.880405  4 H  s          
-    39     -1.951321  2 C  py                35     -1.764411  2 C  py         
-    16      1.488750  1 O  py                27     -0.160094  2 C  py         
-    31     -0.158293  2 C  py         
- 
- Vector   19  Occ=0.000000D+00  E= 3.655959D-01
-              MO Center= -2.2D-14, -1.1D-12,  7.2D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+    10      2.578241  1 O  s                 32     -2.011660  2 C  pz         
+    13     -1.757664  1 O  pz                46     -1.341053  2 C  dzz        
+    33     -1.280171  2 C  s                 23      1.222335  1 O  dzz        
+    21     -0.639342  1 O  dyy               29     -0.607806  2 C  s          
+    18     -0.591035  1 O  dxx               36     -0.452290  2 C  pz         
+
+ Vector   47  Occ=0.000000D+00  E= 5.534174D+00
+              MO Center=  8.3D-16,  3.2D-17,  6.6D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.528577  1 O  px                 3     -1.289855  1 O  px         
+    11     -0.881101  1 O  px                15      0.418235  1 O  px         
+    38     -0.183662  2 C  px                43     -0.146859  2 C  dxz        
+    34      0.111945  2 C  px                30     -0.060451  2 C  px         
+    20     -0.052238  1 O  dxz               26      0.034033  2 C  px         
+
+ Vector   48  Occ=0.000000D+00  E= 5.576870D+00
+              MO Center=  4.5D-17, -7.8D-15,  6.5D-01, r^2= 5.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.556598  1 O  py                 4     -1.288861  1 O  py         
+    12     -0.933408  1 O  py                16      0.371351  1 O  py         
+    35      0.329279  2 C  py                45     -0.285572  2 C  dyz        
+    39     -0.170048  2 C  py                48     -0.132858  3 H  s          
+    51      0.132858  4 H  s                 22     -0.071404  1 O  dyz        
+
+ Vector   49  Occ=0.000000D+00  E= 6.118607D+00
+              MO Center= -1.1D-15,  1.8D-15,  7.7D-01, r^2= 6.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      6.356588  1 O  s                 37     -2.919871  2 C  s          
-    33     -2.120921  2 C  s                 10     -1.489236  1 O  s          
-    40     -1.460023  2 C  pz                17     -1.124093  1 O  pz         
-    36     -0.393202  2 C  pz                13     -0.267734  1 O  pz         
- 
- Vector   20  Occ=0.000000D+00  E= 4.784298D-01
-              MO Center=  9.9D-16, -5.2D-14, -1.2D+00, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    14      4.187953  1 O  s                 33     -3.481087  2 C  s          
-    36     -3.383304  2 C  pz                10      1.703718  1 O  s          
-    17     -1.506552  1 O  pz                37     -1.445888  2 C  s          
-    13     -1.050807  1 O  pz                48     -0.467887  3 H  s          
-    51     -0.467887  4 H  s                 40      0.221441  2 C  pz         
- 
- Vector   21  Occ=0.000000D+00  E= 6.310652D-01
-              MO Center= -1.4D-14, -2.3D-13, -7.5D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -3.754190  2 C  s                 14      3.530373  1 O  s          
-    49     -1.830738  3 H  s                 52     -1.830738  4 H  s          
-    48      1.365784  3 H  s                 51      1.365784  4 H  s          
-    36     -1.208470  2 C  pz                17     -1.190932  1 O  pz         
-    13     -0.864240  1 O  pz                10      0.849801  1 O  s          
- 
+     9      1.916706  1 O  pz                10     -1.883499  1 O  s          
+    14      1.377522  1 O  s                  5     -1.188176  1 O  pz         
+    32      1.137696  2 C  pz                 6     -1.024057  1 O  s          
+    46      0.894851  2 C  dzz               21      0.783644  1 O  dyy        
+    18      0.768869  1 O  dxx               37     -0.514551  2 C  s          
+
+ Vector   50  Occ=0.000000D+00  E= 6.947330D+00
+              MO Center=  1.3D-15,  5.5D-15,  4.1D-01, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.234325  1 O  s                 23     -1.888903  1 O  dzz        
+    18     -1.368122  1 O  dxx               21     -1.355457  1 O  dyy        
+     9      1.183659  1 O  pz                32      0.995654  2 C  pz         
+    10      0.935320  1 O  s                 46      0.851750  2 C  dzz        
+     2     -0.643934  1 O  s                  5     -0.554491  1 O  pz         
+
+ Vector   51  Occ=0.000000D+00  E= 2.754955D+01
+              MO Center= -3.4D-17,  1.6D-17, -5.2D-01, r^2= 1.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.567974  2 C  s                 24     -2.114633  2 C  s          
+    33     -1.132688  2 C  s                 29     -1.073215  2 C  s          
+    44      0.655590  2 C  dyy               46      0.658804  2 C  dzz        
+    41      0.637774  2 C  dxx               14      0.597942  1 O  s          
+    17     -0.257591  1 O  pz                37     -0.173931  2 C  s          
+
+ Vector   52  Occ=0.000000D+00  E= 5.703936D+01
+              MO Center=  2.6D-18, -3.1D-19,  6.7D-01, r^2= 6.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      2.713438  1 O  s                  1     -2.323555  1 O  s          
+     6     -1.080352  1 O  s                 23      0.607548  1 O  dzz        
+    18      0.562210  1 O  dxx               21      0.560970  1 O  dyy        
+    10     -0.461947  1 O  s                 14      0.273360  1 O  s          
+    37     -0.123871  2 C  s                 32     -0.104617  2 C  pz         
+
 
  center of mass
  --------------
@@ -1481,70 +2190,70 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  moments of inertia (a.u.)
  ------------------
-          52.580104018329           0.000000000000           0.000000000000
+          52.580104018330           0.000000000000           0.000000000000
            0.000000000000          46.260024154175           0.000000000000
            0.000000000000           0.000000000000           6.320079864154
- 
+
      Multipole analysis of the density
      ---------------------------------
- 
+
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000     -8.000000     -8.000000     16.000000
- 
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
+
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.585455     -0.792726     -0.792726     -0.000004
- 
-     2   2 0 0     -8.677280     -4.338640     -4.338640      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -8.352726     -7.311868     -7.311868      6.271009
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -8.995920    -18.407128    -18.407128     27.818335
- 
+     1   0 0 1     -1.580467     -0.790231     -0.790231     -0.000004
+
+     2   2 0 0     -8.677774     -4.338887     -4.338887      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0     -8.354997     -7.313003     -7.313003      6.271009
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -8.997820    -18.408078    -18.408078     27.818335
+
 
  Parallel integral file used      11 records with       0 large values
 
                                 NWChem TDDFT Module
                                 -------------------
- 
- 
+
+
             General Information
             -------------------
-           No. of orbitals :   104
-            Alpha orbitals :    52
-             Beta orbitals :    52
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :    52
+           No. of orbitals :     104
+            Alpha orbitals :      52
+             Beta orbitals :      52
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      52
         Use of symmetry is : off
       Symmetry adaption is : off
-         Schwarz screening : 0.10D-07
- 
+         Schwarz screening :  0.10D-07
+
               XC Information
               --------------
               Hartree-Fock (Exact) Exchange   1.00          
- 
+
              TDDFT Information
              -----------------
           Calculation type : CIS               
          Wavefunction type : Restricted singlets
-          No. of electrons :    16
-           Alpha electrons :     8
-            Beta electrons :     8
-              No. of roots :    10
-          Max subspacesize :  6000
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :      16
+           Alpha electrons :       8
+            Beta electrons :       8
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
- 
+        Davidson threshold :  0.10D-03
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -1576,29 +2285,29 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  G(SMD-CDS) energy (kcal/mol)  =     4.106
  SMD-CDS SASA (angstrom**2)    =    74.096
 
- 
+
             Memory Information
             ------------------
           Available GA space size is         104854068 doubles
-          Available MA space size is          26209748 doubles
+          Available MA space size is          26209740 doubles
           Length of a trial vector is          352
           Estimated peak GA usage is           6563952 doubles
           Estimated peak MA usage is             51000 doubles
- 
+
    10 smallest eigenvalue differences (eV) 
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
     1    1    8    9 a        -0.444     0.078    14.198
-    2    1    8   10 a        -0.444     0.078    14.207
-    3    1    8   11 a        -0.444     0.097    14.727
-    4    1    8   12 a        -0.444     0.100    14.789
-    5    1    8   13 a        -0.444     0.156    16.314
-    6    1    7    9 a        -0.552     0.078    17.150
-    7    1    7   10 a        -0.552     0.078    17.159
-    8    1    7   11 a        -0.552     0.097    17.679
-    9    1    7   12 a        -0.552     0.100    17.742
-   10    1    8   14 a        -0.444     0.255    19.027
+    2    1    8   10 a        -0.444     0.078    14.206
+    3    1    8   11 a        -0.444     0.097    14.725
+    4    1    8   12 a        -0.444     0.099    14.788
+    5    1    8   13 a        -0.444     0.156    16.316
+    6    1    7    9 a        -0.552     0.078    17.144
+    7    1    7   10 a        -0.552     0.078    17.152
+    8    1    7   11 a        -0.552     0.097    17.671
+    9    1    7   12 a        -0.552     0.099    17.733
+   10    1    8   14 a        -0.444     0.256    19.035
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -1606,197 +2315,221 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.20E+00   0.10+100        1.1
-    2     20       0     0.10E+00   0.37E-01        1.1
-    3     30       0     0.36E-01   0.23E-01        1.2
-    4     40       0     0.23E+00   0.48E-01        1.1
-    5     50       0     0.54E-01   0.27E-01        1.1
-    6     60       3     0.14E-01   0.18E-02        1.1
-    7     67       5     0.33E-02   0.65E-04        1.0
-    8     72       9     0.60E-03   0.25E-05        1.0
-    9     73      10     0.94E-04   0.77E-07        0.8
+    1     10       0     0.20E+00   0.10+100        1.7
+    2     20       0     0.10E+00   0.37E-01        1.9
+    3     30       0     0.35E-01   0.23E-01        1.9
+    4     40       0     0.23E+00   0.49E-01        1.9
+    5     50       0     0.55E-01   0.27E-01        1.9
+    6     60       3     0.14E-01   0.16E-02        1.9
+    7     67       5     0.33E-02   0.66E-04        1.8
+    8     72       9     0.61E-03   0.25E-05        1.8
+    9     73      10     0.94E-04   0.78E-07        1.6
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
- 
-  Ground state a        -113.903255257747 a.u.
- 
+
+  Ground state a        -113.903115314863 a.u.
+
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.177104275 a.u.                4.8193 eV 
+  Root   1 singlet a              0.177061573 a.u.                4.8181 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.67221  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.    5  a   ---  Virt.    9  a      0.05346
-     Occ.    8  a   ---  Virt.    9  a      0.75183
-     Occ.    8  a   ---  Virt.   13  a      0.60575
-     Occ.    8  a   ---  Virt.   17  a      0.21817
-     Occ.    8  a   ---  Virt.   23  a     -0.08837
-     Occ.    8  a   ---  Virt.   28  a      0.05491
+     Transition Moments   XX  0.00000  XY -0.67164  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000133
+     Magnetic Dipole                               0.0000022139
+     Total Oscillator Strength                     0.0000022272
+
+     Occ.    5  a   ---  Virt.    9  a       -0.05376
+     Occ.    8  a   ---  Virt.    9  a       -0.75174
+     Occ.    8  a   ---  Virt.   13  a       -0.60585
+     Occ.    8  a   ---  Virt.   17  a       -0.21804
+     Occ.    8  a   ---  Virt.   23  a        0.08835
+     Occ.    8  a   ---  Virt.   28  a       -0.05499
   ----------------------------------------------------------------------------
-  Root   2 singlet a              0.322171000 a.u.                8.7667 eV 
+  Root   2 singlet a              0.322237369 a.u.                8.7685 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.05886   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -1.50288  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00074
- 
-     Occ.    5  a   ---  Virt.   11  a     -0.06222
-     Occ.    8  a   ---  Virt.   10  a      0.92144
-     Occ.    8  a   ---  Virt.   11  a     -0.28260
-     Occ.    8  a   ---  Virt.   15  a      0.09300
-     Occ.    8  a   ---  Virt.   19  a      0.22025
+     Transition Moments    X  0.00000   Y  0.06122   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -1.50634  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0008052435
+     Electric Quadrupole                           0.0000004043
+     Magnetic Dipole                               0.0000018696
+     Total Oscillator Strength                     0.0008075174
+
+     Occ.    5  a   ---  Virt.   11  a       -0.06237
+     Occ.    8  a   ---  Virt.   10  a        0.92021
+     Occ.    8  a   ---  Virt.   11  a       -0.28671
+     Occ.    8  a   ---  Virt.   15  a        0.09306
+     Occ.    8  a   ---  Virt.   19  a        0.21988
   ----------------------------------------------------------------------------
-  Root   3 singlet a              0.359024225 a.u.                9.7696 eV 
+  Root   3 singlet a              0.358897139 a.u.                9.7661 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.59212   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -1.18631  ZZ  0.00000
-     Dipole Oscillator Strength                         0.08392
- 
-     Occ.    5  a   ---  Virt.   10  a     -0.09354
-     Occ.    5  a   ---  Virt.   11  a     -0.05662
-     Occ.    8  a   ---  Virt.   10  a      0.28516
-     Occ.    8  a   ---  Virt.   11  a      0.91772
-     Occ.    8  a   ---  Virt.   14  a     -0.08013
-     Occ.    8  a   ---  Virt.   15  a      0.16343
-     Occ.    8  a   ---  Virt.   19  a     -0.10499
-     Occ.    8  a   ---  Virt.   20  a      0.11381
+     Transition Moments    X  0.00000   Y  0.59163   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -1.18343  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0837478146
+     Electric Quadrupole                           0.0000003448
+     Magnetic Dipole                               0.0000001788
+     Total Oscillator Strength                     0.0837483381
+
+     Occ.    5  a   ---  Virt.   10  a       -0.09390
+     Occ.    5  a   ---  Virt.   11  a       -0.05598
+     Occ.    8  a   ---  Virt.   10  a        0.28925
+     Occ.    8  a   ---  Virt.   11  a        0.91644
+     Occ.    8  a   ---  Virt.   14  a       -0.08073
+     Occ.    8  a   ---  Virt.   15  a        0.16247
+     Occ.    8  a   ---  Virt.   19  a       -0.10579
+     Occ.    8  a   ---  Virt.   20  a        0.11406
   ----------------------------------------------------------------------------
-  Root   4 singlet a              0.360971241 a.u.                9.8225 eV 
+  Root   4 singlet a              0.360920772 a.u.                9.8212 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.98775
-     Transition Moments   XX  0.52951  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.71929  YZ  0.00000  ZZ -0.09982
-     Dipole Oscillator Strength                         0.23479
- 
-     Occ.    4  a   ---  Virt.   10  a     -0.05587
-     Occ.    5  a   ---  Virt.   16  a      0.08371
-     Occ.    7  a   ---  Virt.    9  a     -0.44786
-     Occ.    7  a   ---  Virt.   13  a     -0.33220
-     Occ.    7  a   ---  Virt.   17  a     -0.08243
-     Occ.    8  a   ---  Virt.   12  a      0.77195
-     Occ.    8  a   ---  Virt.   16  a      0.18853
-     Occ.    8  a   ---  Virt.   18  a      0.13764
-     Occ.    8  a   ---  Virt.   22  a      0.08439
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.98950
+     Transition Moments   XX  0.53149  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.71915  YZ  0.00000  ZZ -0.10021
+     Dipole Oscillator Strength                    0.2355855091
+     Electric Quadrupole                           0.0000000461
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.2355855552
+
+     Occ.    4  a   ---  Virt.   10  a       -0.05589
+     Occ.    5  a   ---  Virt.   16  a        0.08383
+     Occ.    7  a   ---  Virt.    9  a       -0.44953
+     Occ.    7  a   ---  Virt.   13  a       -0.33329
+     Occ.    7  a   ---  Virt.   17  a       -0.08248
+     Occ.    8  a   ---  Virt.   12  a        0.77044
+     Occ.    8  a   ---  Virt.   16  a        0.18827
+     Occ.    8  a   ---  Virt.   18  a        0.13770
+     Occ.    8  a   ---  Virt.   22  a        0.08463
   ----------------------------------------------------------------------------
-  Root   5 singlet a              0.378208632 a.u.               10.2916 eV 
+  Root   5 singlet a              0.378081510 a.u.               10.2881 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.01308   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  1.12018
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00004
- 
-     Occ.    3  a   ---  Virt.    9  a     -0.05255
-     Occ.    3  a   ---  Virt.   13  a     -0.06044
-     Occ.    6  a   ---  Virt.    9  a      0.73004
-     Occ.    6  a   ---  Virt.   13  a      0.62079
-     Occ.    6  a   ---  Virt.   17  a      0.22926
-     Occ.    6  a   ---  Virt.   23  a     -0.11282
-     Occ.    6  a   ---  Virt.   28  a      0.06199
+     Transition Moments    X -0.01229   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  1.11936
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000380494
+     Electric Quadrupole                           0.0000003606
+     Magnetic Dipole                               0.0000073794
+     Total Oscillator Strength                     0.0000457894
+
+     Occ.    3  a   ---  Virt.    9  a       -0.05254
+     Occ.    3  a   ---  Virt.   13  a       -0.06045
+     Occ.    6  a   ---  Virt.    9  a        0.72999
+     Occ.    6  a   ---  Virt.   13  a        0.62092
+     Occ.    6  a   ---  Virt.   17  a        0.22911
+     Occ.    6  a   ---  Virt.   23  a       -0.11278
+     Occ.    6  a   ---  Virt.   28  a        0.06205
   ----------------------------------------------------------------------------
-  Root   6 singlet a              0.378307953 a.u.               10.2943 eV 
+  Root   6 singlet a              0.378390164 a.u.               10.2965 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00756  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.    5  a   ---  Virt.    9  a      0.09249
-     Occ.    5  a   ---  Virt.   13  a      0.10061
-     Occ.    5  a   ---  Virt.   17  a      0.07852
-     Occ.    8  a   ---  Virt.    9  a      0.57991
-     Occ.    8  a   ---  Virt.   13  a     -0.77924
-     Occ.    8  a   ---  Virt.   17  a      0.14098
-     Occ.    8  a   ---  Virt.   23  a      0.09789
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00896  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000001145
+     Total Oscillator Strength                     0.0000001145
+
+     Occ.    5  a   ---  Virt.    9  a       -0.09144
+     Occ.    5  a   ---  Virt.   13  a       -0.09985
+     Occ.    5  a   ---  Virt.   17  a       -0.07809
+     Occ.    8  a   ---  Virt.    9  a       -0.58031
+     Occ.    8  a   ---  Virt.   13  a        0.77929
+     Occ.    8  a   ---  Virt.   17  a       -0.14060
+     Occ.    8  a   ---  Virt.   23  a       -0.09789
   ----------------------------------------------------------------------------
-  Root   7 singlet a              0.380758960 a.u.               10.3610 eV 
+  Root   7 singlet a              0.380583648 a.u.               10.3562 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.53157
-     Transition Moments   XX -0.48991  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.64531  YZ  0.00000  ZZ  0.91977
-     Dipole Oscillator Strength                         0.07173
- 
-     Occ.    6  a   ---  Virt.   20  a     -0.07483
-     Occ.    6  a   ---  Virt.   24  a      0.05205
-     Occ.    6  a   ---  Virt.   26  a     -0.05264
-     Occ.    6  a   ---  Virt.   27  a     -0.05078
-     Occ.    7  a   ---  Virt.    9  a      0.63461
-     Occ.    7  a   ---  Virt.   13  a      0.39895
-     Occ.    7  a   ---  Virt.   17  a      0.09848
-     Occ.    8  a   ---  Virt.   12  a      0.59017
-     Occ.    8  a   ---  Virt.   16  a     -0.12012
-     Occ.    8  a   ---  Virt.   18  a      0.15742
-     Occ.    8  a   ---  Virt.   22  a     -0.08111
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.52883
+     Transition Moments   XX  0.48951  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.64799  YZ  0.00000  ZZ -0.91956
+     Dipole Oscillator Strength                    0.0709575645
+     Electric Quadrupole                           0.0000001641
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0709577286
+
+     Occ.    6  a   ---  Virt.   20  a        0.07465
+     Occ.    6  a   ---  Virt.   24  a       -0.05197
+     Occ.    6  a   ---  Virt.   26  a        0.05261
+     Occ.    6  a   ---  Virt.   27  a        0.05066
+     Occ.    7  a   ---  Virt.    9  a       -0.63345
+     Occ.    7  a   ---  Virt.   13  a       -0.39796
+     Occ.    7  a   ---  Virt.   17  a       -0.09817
+     Occ.    8  a   ---  Virt.   12  a       -0.59215
+     Occ.    8  a   ---  Virt.   16  a        0.12036
+     Occ.    8  a   ---  Virt.   18  a       -0.15762
+     Occ.    8  a   ---  Virt.   22  a        0.08097
   ----------------------------------------------------------------------------
-  Root   8 singlet a              0.413147360 a.u.               11.2423 eV 
+  Root   8 singlet a              0.413263149 a.u.               11.2455 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.73398  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.    5  a   ---  Virt.    9  a      0.71412
-     Occ.    5  a   ---  Virt.   13  a      0.60711
-     Occ.    5  a   ---  Virt.   17  a      0.18569
-     Occ.    5  a   ---  Virt.   23  a     -0.10651
-     Occ.    8  a   ---  Virt.    9  a     -0.20026
-     Occ.    8  a   ---  Virt.   13  a      0.06757
-     Occ.    8  a   ---  Virt.   17  a      0.15656
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.73478  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000002029
+     Magnetic Dipole                               0.0000013767
+     Total Oscillator Strength                     0.0000015796
+
+     Occ.    5  a   ---  Virt.    9  a        0.71418
+     Occ.    5  a   ---  Virt.   13  a        0.60737
+     Occ.    5  a   ---  Virt.   17  a        0.18548
+     Occ.    5  a   ---  Virt.   23  a       -0.10653
+     Occ.    8  a   ---  Virt.    9  a       -0.19976
+     Occ.    8  a   ---  Virt.   13  a        0.06613
+     Occ.    8  a   ---  Virt.   17  a        0.15671
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.428122948 a.u.               11.6498 eV 
+  Root   9 singlet a              0.428007898 a.u.               11.6467 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.62275   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.46616
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.11069
- 
-     Occ.    7  a   ---  Virt.   10  a      0.89343
-     Occ.    7  a   ---  Virt.   11  a     -0.37727
-     Occ.    7  a   ---  Virt.   15  a      0.05495
-     Occ.    7  a   ---  Virt.   19  a      0.23132
+     Transition Moments    X -0.62294   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.46325
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.1107255500
+     Electric Quadrupole                           0.0000000896
+     Magnetic Dipole                               0.0000000174
+     Total Oscillator Strength                     0.1107256571
+
+     Occ.    7  a   ---  Virt.   10  a        0.89161
+     Occ.    7  a   ---  Virt.   11  a       -0.38172
+     Occ.    7  a   ---  Virt.   15  a        0.05531
+     Occ.    7  a   ---  Virt.   19  a        0.23093
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.465856880 a.u.               12.6766 eV 
+  Root  10 singlet a              0.466082975 a.u.               12.6828 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.32233   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.22082  ZZ  0.00000
-     Dipole Oscillator Strength                         0.03227
- 
-     Occ.    5  a   ---  Virt.   10  a     -0.08453
-     Occ.    5  a   ---  Virt.   11  a      0.11064
-     Occ.    5  a   ---  Virt.   14  a     -0.09377
-     Occ.    8  a   ---  Virt.   10  a     -0.07812
-     Occ.    8  a   ---  Virt.   14  a     -0.96091
-     Occ.    8  a   ---  Virt.   19  a      0.08972
-     Occ.    8  a   ---  Virt.   20  a     -0.13563
-     Occ.    8  a   ---  Virt.   27  a     -0.05486
- 
+     Transition Moments    X -0.00000   Y -0.32680   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.21106  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0331844438
+     Electric Quadrupole                           0.0000000240
+     Magnetic Dipole                               0.0000033933
+     Total Oscillator Strength                     0.0331878611
+
+     Occ.    5  a   ---  Virt.   10  a        0.08401
+     Occ.    5  a   ---  Virt.   11  a       -0.11088
+     Occ.    5  a   ---  Virt.   14  a        0.09324
+     Occ.    8  a   ---  Virt.   10  a        0.07881
+     Occ.    8  a   ---  Virt.   14  a        0.96104
+     Occ.    8  a   ---  Virt.   19  a       -0.08937
+     Occ.    8  a   ---  Virt.   20  a        0.13583
+     Occ.    8  a   ---  Virt.   27  a        0.05490
+
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -113.903255257747
-        Excitation energy =      0.177104274912
-     Excited state energy =   -113.726150982835
- 
- fn_civecs: 
- ./H2COWat_VEMExc_CISHF.civecs_singlet                                          
-                                                                                
-                                                                                
-                   
+      Ground state energy =   -113.903115314863
+        Excitation energy =      0.177061572908
+     Excited state energy =   -113.726053741954
+
+  stored tddft:energy   -113.72605374195437     
+ fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                          
 
   CI vectors are stored in ./H2COWat_VEMExc_CISHF.civecs_si
- 
- 
+
+
                            NWChem TDDFT Gradient Module
                            ----------------------------
- 
- 
- ./H2COWat_VEMExc_CISHF.civecs_singlet                                          
-                                                                                
-                                                                                
-                   
- 
+
+
+ ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                          
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -1830,11 +2563,12 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Calculated gradients of:
  Number of Singlet roots   1
- Singlet roots    1 
- 
- Start at time  cpu:       37.3s  wall:       43.2s
- 
-TDDFT Energy Check(  1) =       0.17710427491168
+ Singlet roots    1
+
+ Start at time  cpu:       61.4s  wall:       61.4s
+
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.17706157290842
 
 
 Iterative solution of linear equations
@@ -1843,23 +2577,41 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time     47.1
+        Start time     67.5
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    1.22D-01      48.1
-     2      2    2.65D-02      49.0
-     3      3    5.46D-03      49.9
-     4      4    1.37D-03      50.8
-     5      5    4.09D-04      51.8
-     6      6    8.43D-05      52.7
-     7      7    1.54D-05      53.7
-     8      8    1.66D-06      54.6
-     Dipole Moment    X  0.00000   Y  0.00000   Z -1.04391
- 
+     1      1    1.22D-01      69.1
+     2      2    2.65D-02      70.8
+     3      3    5.46D-03      72.3
+     4      4    1.37D-03      73.9
+     5      5    4.09D-04      75.4
+     6      6    8.45D-05      76.9
+     7      7    1.55D-05      78.4
+     8      8    1.66D-06      80.0
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -1.037846
+
+     2   2 0 0    -10.602844
+     2   1 1 0      0.000000
+     2   1 0 1     -0.000000
+     2   0 2 0     -7.394454
+     2   0 1 1     -0.000000
+     2   0 0 2     -8.720497
+
+
      No. of electrons (tr(P*S)):     0.1600000E+02
- 
+
 
                           COSMO-VEM solvation results
                           ---------------------------
@@ -1869,23 +2621,23 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #2
- (1)          GS equilibrium total free energy =      -113.9129453243
- (2)               GS polarization free energy =        -0.0189147085 (   -0.5147 eV)
- (3)                 GSRF ES total free energy =      -113.7289355325
- (4)          GSRF ES polarization free energy =        -0.0049923557 (   -0.1358 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.1840097919 (    5.0072 eV)
- (6)                  VEM ES total free energy =      -113.7329079833
- (7)           VEM ES polarization free energy =        -0.0079254218 (   -0.2157 eV)
- (8)        fast polarization component of (7) =        -0.0051805578 (   -0.1410 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0029330661 (   -0.0798 eV)
- (10) VEM vertical excitation energy (6) - (1) =         0.1800373410 (    4.8991 eV)
- 
- TDDFT Gradient time  cpu:       14.7s  wall:       16.6s
- 
+ (1)          GS equilibrium total free energy =      -113.9127794990
+ (2)               GS polarization free energy =        -0.0186380248 (   -0.5072 eV)
+ (3)                 GSRF ES total free energy =      -113.7289119569
+ (4)          GSRF ES polarization free energy =        -0.0048302925 (   -0.1314 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1838675422 (    5.0033 eV)
+ (6)                  VEM ES total free energy =      -113.7328236659
+ (7)           VEM ES polarization free energy =        -0.0077245527 (   -0.2102 eV)
+ (8)        fast polarization component of (7) =        -0.0050687932 (   -0.1379 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0028942602 (   -0.0788 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.1799558331 (    4.8968 eV)
+
+ TDDFT Gradient time  cpu:       24.3s  wall:       24.3s
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -1897,7 +2649,7 @@ Iterative solution of linear equations
  H                          6-311+G*                 3        3   3s
 
 
- 
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -1914,18 +2666,6 @@ Iterative solution of linear equations
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.520
-    2  6.000  1.850
-    3  1.000  1.200
-    4  1.000  1.200
 
  solvent accessible surface
  --------------------------
@@ -1946,6 +2686,18 @@ Iterative solution of linear equations
  number of -cosmo- surface points =      276
  molecular surface =     53.589 angstrom**2
  molecular volume  =     28.564 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.520
+    2  6.000  1.850
+    3  1.000  1.200
+    4  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -1953,7 +2705,7 @@ Iterative solution of linear equations
  SMD-CDS SASA (angstrom**2)    =    74.096
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -1965,51 +2717,51 @@ Iterative solution of linear equations
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    52
                      number of shells:    26
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
- 
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
               XC Information
               --------------
                      Hartree-Fock (Exact) Exchange  1.000          
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
+
 
- 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
 
 
  Loading old vectors from job with title :
 
 
 
-   Time after variat. SCF:     52.0
-   Time prior to 1st pass:     52.0
+   Time after variat. SCF:     85.8
+   Time prior to 1st pass:     85.8
 
  Integral file          = ./H2COWat_VEMExc_CISHF.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      9        Max. records in file   =  13331
+ Max. records in memory =     10        Max. records in file   = 120026
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -2018,205 +2770,537 @@ Iterative solution of linear equations
 
 File balance: exchanges=     0  moved=     0  time=   0.0
 
-  Resetting Diis
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.51            12512888
+           Heap Space remaining (MW):       12.45            12447348
           Stack Space remaining (MW):       13.11            13106780
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0          1   -113.9032669681 -1.45D+02  0.00D+00              52.3
- d= 0,ls=0.0          2   -113.9032669681  0.00D+00  0.00D+00              52.5
+ d= 0,ls=0.0          1   -113.9031269575 -1.45D+02  0.00D+00              85.9
+ d= 0,ls=0.0          2   -113.9031269575  0.00D+00  0.00D+00              86.0
+
 
+         Total DFT energy =     -113.903126957540
+      One electron energy =     -217.761203311571
+           Coulomb energy =       86.406174158795
+    Exchange-Corr. energy =      -14.095001270170
+ Nuclear repulsion energy =       31.351889783871
 
-         Total DFT energy =     -113.903266968053
-      One electron energy =     -217.765885106576
-           Coulomb energy =       86.408474401415
-    Exchange-Corr. energy =      -14.095212998610
- Nuclear repulsion energy =       31.351889783872
+             COSMO energy =        0.195013681535
 
  Numeric. integr. density =        0.000000000000
 
-     Total iterative time =      0.5s
+     Total iterative time =      0.2s
+
 
 
- 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
- Vector    1  Occ=2.000000D+00  E=-2.057679D+01
-              MO Center=  1.5D-17,  3.0D-17,  6.7D-01, r^2= 1.5D-02
+
+ Vector    1  Occ=2.000000D+00  E=-2.057675D+01
+              MO Center=  1.1D-18, -1.4D-17,  6.7D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.551494  1 O  s                  2      0.471461  1 O  s          
- 
- Vector    2  Occ=2.000000D+00  E=-1.135163D+01
-              MO Center= -3.3D-17, -4.1D-17, -5.3D-01, r^2= 2.7D-02
+
+ Vector    2  Occ=2.000000D+00  E=-1.135166D+01
+              MO Center= -2.9D-17, -8.4D-17, -5.3D-01, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     24      0.563540  2 C  s                 25      0.466229  2 C  s          
- 
- Vector    3  Occ=2.000000D+00  E=-1.419002D+00
-              MO Center= -6.5D-16,  7.7D-16,  3.5D-01, r^2= 4.9D-01
+
+ Vector    3  Occ=2.000000D+00  E=-1.418873D+00
+              MO Center= -5.3D-16,  1.5D-15,  3.5D-01, r^2= 4.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.500180  1 O  s                 10      0.355219  1 O  s          
+    29      0.245254  2 C  s                  2     -0.177270  1 O  s          
+    32      0.111042  2 C  pz                 1     -0.106546  1 O  s          
+     9     -0.099545  1 O  pz                25     -0.095766  2 C  s          
+    28      0.085105  2 C  pz                33      0.080387  2 C  s          
+
+ Vector    4  Occ=2.000000D+00  E=-8.676625D-01
+              MO Center= -2.1D-15, -1.2D-14, -5.0D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.418894  2 C  s                 33      0.312834  2 C  s          
+    10     -0.279515  1 O  s                  6     -0.238325  1 O  s          
+    25     -0.148295  2 C  s                  9     -0.128480  1 O  pz         
+    32     -0.124013  2 C  pz                48      0.112706  3 H  s          
+    51      0.112706  4 H  s                 47      0.103218  3 H  s          
+
+ Vector    5  Occ=2.000000D+00  E=-6.957725D-01
+              MO Center=  5.5D-17,  3.1D-14, -2.4D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.304038  2 C  py                 8      0.256818  1 O  py         
+    12      0.197621  1 O  py                27      0.174087  2 C  py         
+     4      0.163662  1 O  py                35      0.145700  2 C  py         
+    48      0.130038  3 H  s                 51     -0.130038  4 H  s          
+    47      0.102971  3 H  s                 50     -0.102971  4 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-6.625181D-01
+              MO Center=  9.1D-16, -2.3D-14,  3.1D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.339800  1 O  pz                10      0.288212  1 O  s          
+    32     -0.282677  2 C  pz                 5      0.227265  1 O  pz         
+    13      0.224446  1 O  pz                28     -0.172296  2 C  pz         
+     6      0.164557  1 O  s                 36     -0.115075  2 C  pz         
+    48      0.080475  3 H  s                 51      0.080475  4 H  s          
+
+ Vector    7  Occ=2.000000D+00  E=-5.522257D-01
+              MO Center=  4.7D-16,  9.8D-17,  3.4D-01, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.361684  1 O  px                11      0.327938  1 O  px         
+     3      0.229481  1 O  px                30      0.228804  2 C  px         
+    34      0.139867  2 C  px                26      0.130328  2 C  px         
+    43      0.088757  2 C  dxz               20     -0.047099  1 O  dxz        
+    15      0.037221  1 O  px         
+
+ Vector    8  Occ=2.000000D+00  E=-4.439661D-01
+              MO Center= -5.0D-17,  2.4D-15,  8.2D-03, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.378987  1 O  py                 8      0.366503  1 O  py         
+     4      0.239580  1 O  py                48     -0.179313  3 H  s          
+    51      0.179313  4 H  s                 31     -0.175826  2 C  py         
+    35     -0.136449  2 C  py                45      0.134559  2 C  dyz        
+    47     -0.106856  3 H  s                 50      0.106856  4 H  s          
+
+ Vector    9  Occ=0.000000D+00  E= 7.780941D-02
+              MO Center= -1.0D-13,  7.8D-18, -8.3D-01, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    38      1.079253  2 C  px                15     -0.520830  1 O  px         
+    34      0.220086  2 C  px                 7     -0.179373  1 O  px         
+    30      0.174574  2 C  px                11     -0.170109  1 O  px         
+     3     -0.109073  1 O  px                26      0.089475  2 C  px         
+    43     -0.059148  2 C  dxz        
+
+ Vector   10  Occ=0.000000D+00  E= 7.811323D-02
+              MO Center=  1.2D-13, -2.7D-13, -2.5D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    37      2.919629  2 C  s                 14     -2.152510  1 O  s          
+    17      0.575342  1 O  pz                33      0.564445  2 C  s          
+    49     -0.473945  3 H  s                 52     -0.473945  4 H  s          
+    36      0.399018  2 C  pz                40      0.345603  2 C  pz         
+    29     -0.141108  2 C  s                 48      0.082170  3 H  s          
+
+ Vector   11  Occ=0.000000D+00  E= 9.717671D-02
+              MO Center=  9.2D-15, -1.4D-13, -1.2D+00, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40     -1.721635  2 C  pz                14      1.598386  1 O  s          
+    49     -0.483528  3 H  s                 52     -0.483528  4 H  s          
+    33     -0.479625  2 C  s                 37     -0.246000  2 C  s          
+    17     -0.202441  1 O  pz                48      0.100282  3 H  s          
+    51      0.100282  4 H  s                  6      0.090292  1 O  s          
+
+ Vector   12  Occ=0.000000D+00  E= 9.948765D-02
+              MO Center=  2.8D-18,  3.9D-13, -5.9D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    39      1.851249  2 C  py                49     -0.864989  3 H  s          
+    52      0.864989  4 H  s                 16     -0.494584  1 O  py         
+    31     -0.125344  2 C  py                48      0.100919  3 H  s          
+    51     -0.100919  4 H  s                 12      0.057260  1 O  py         
+    27     -0.046005  2 C  py                35      0.041617  2 C  py         
+
+ Vector   13  Occ=0.000000D+00  E= 1.556339D-01
+              MO Center= -1.5D-14,  9.0D-17, -1.3D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.908461  2 C  px                38     -0.807911  2 C  px         
+    15     -0.270951  1 O  px                11     -0.255538  1 O  px         
+    30      0.243651  2 C  px                26      0.191454  2 C  px         
+     7     -0.128449  1 O  px                 3     -0.089164  1 O  px         
+    43     -0.026758  2 C  dxz               20     -0.026337  1 O  dxz        
+
+ Vector   14  Occ=0.000000D+00  E= 2.555398D-01
+              MO Center=  3.3D-15,  8.5D-15,  1.2D+00, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.262332  1 O  pz                33      2.200918  2 C  s          
+    14     -1.029725  1 O  s                 40     -0.600122  2 C  pz         
+    13     -0.280249  1 O  pz                10     -0.269602  1 O  s          
+    36      0.221963  2 C  pz                37      0.081711  2 C  s          
+    48     -0.071177  3 H  s                 51     -0.071177  4 H  s          
+
+ Vector   15  Occ=0.000000D+00  E= 2.619044D-01
+              MO Center= -1.6D-15,  2.7D-13, -1.2D+00, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      2.614608  3 H  s                 52      2.614608  4 H  s          
+    37     -1.758445  2 C  s                 33     -1.524062  2 C  s          
+    36      1.059003  2 C  pz                14     -0.940366  1 O  s          
+    17      0.722221  1 O  pz                40      0.629139  2 C  pz         
+    29     -0.121024  2 C  s                 28      0.084052  2 C  pz         
+
+ Vector   16  Occ=0.000000D+00  E= 2.898773D-01
+              MO Center= -9.1D-18,  1.7D-14,  2.8D-01, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.629388  1 O  py                49     -1.019021  3 H  s          
+    52      1.019021  4 H  s                 12     -0.582182  1 O  py         
+    39     -0.351150  2 C  py                48      0.160526  3 H  s          
+    51     -0.160526  4 H  s                 35      0.155237  2 C  py         
+     4     -0.108836  1 O  py                 8     -0.096136  1 O  py         
+
+ Vector   17  Occ=0.000000D+00  E= 3.067716D-01
+              MO Center=  4.7D-14,  5.0D-18,  5.2D-01, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.937389  1 O  px                38     -1.022995  2 C  px         
+    11     -0.704715  1 O  px                 3     -0.136454  1 O  px         
+     7     -0.128756  1 O  px                30      0.110693  2 C  px         
+    34     -0.052564  2 C  px                26      0.032874  2 C  px         
+
+ Vector   18  Occ=0.000000D+00  E= 3.314576D-01
+              MO Center=  2.6D-17, -3.7D-13, -7.3D-01, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      2.876702  3 H  s                 52     -2.876702  4 H  s          
+    39     -1.952687  2 C  py                35     -1.763579  2 C  py         
+    16      1.494574  1 O  py                27     -0.159967  2 C  py         
+    31     -0.158109  2 C  py                12     -0.033228  1 O  py         
+    22      0.032410  1 O  dyz               47      0.025702  3 H  s          
+
+ Vector   19  Occ=0.000000D+00  E= 3.657952D-01
+              MO Center= -4.5D-14,  1.8D-13,  7.2D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      6.353356  1 O  s                 37     -2.918595  2 C  s          
+    33     -2.117487  2 C  s                 10     -1.490382  1 O  s          
+    40     -1.459669  2 C  pz                17     -1.122573  1 O  pz         
+    36     -0.391678  2 C  pz                13     -0.267137  1 O  pz         
+     6     -0.137002  1 O  s                 32      0.105947  2 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 4.780734D-01
+              MO Center=  9.1D-16, -5.3D-14, -1.2D+00, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      4.187004  1 O  s                 33     -3.478305  2 C  s          
+    36     -3.383087  2 C  pz                10      1.702738  1 O  s          
+    17     -1.507166  1 O  pz                37     -1.446698  2 C  s          
+    13     -1.049750  1 O  pz                48     -0.469083  3 H  s          
+    51     -0.469083  4 H  s                 40      0.222394  2 C  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 6.309843D-01
+              MO Center= -2.2D-14, -2.3D-12, -7.5D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33     -3.755322  2 C  s                 14      3.534540  1 O  s          
+    49     -1.831927  3 H  s                 52     -1.831927  4 H  s          
+    48      1.365511  3 H  s                 51      1.365511  4 H  s          
+    36     -1.211767  2 C  pz                17     -1.192718  1 O  pz         
+    13     -0.864570  1 O  pz                10      0.850603  1 O  s          
+
+ Vector   22  Occ=0.000000D+00  E= 6.364242D-01
+              MO Center= -1.9D-17,  2.3D-12, -3.3D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      2.384123  2 C  py                48     -1.454104  3 H  s          
+    51      1.454104  4 H  s                 12     -0.535564  1 O  py         
+    39     -0.474879  2 C  py                49      0.428449  3 H  s          
+    52     -0.428449  4 H  s                 16     -0.309009  1 O  py         
+     8     -0.105546  1 O  py                 4     -0.086624  1 O  py         
+
+ Vector   23  Occ=0.000000D+00  E= 7.016442D-01
+              MO Center=  4.8D-15, -8.9D-18, -5.4D-01, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      1.658612  2 C  px                30     -1.012686  2 C  px         
+    38     -0.513564  2 C  px                26     -0.236083  2 C  px         
+    15     -0.233222  1 O  px                11     -0.096654  1 O  px         
+     7      0.065085  1 O  px                43     -0.045627  2 C  dxz        
+    20      0.037863  1 O  dxz                3      0.030239  1 O  px         
+
+ Vector   24  Occ=0.000000D+00  E= 8.204938D-01
+              MO Center=  1.6D-15,  2.1D-12, -8.7D-01, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.939553  2 C  s                 14     -1.782957  1 O  s          
+    49     -1.577668  3 H  s                 52     -1.577668  4 H  s          
+    37      1.141705  2 C  s                 29     -1.115330  2 C  s          
+    32      0.932052  2 C  pz                13      0.818061  1 O  pz         
+    10     -0.740643  1 O  s                 17      0.506735  1 O  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 8.318065D-01
+              MO Center=  2.2D-17, -2.0D-12, -7.2D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      2.851637  2 C  py                49     -2.568853  3 H  s          
+    52      2.568853  4 H  s                 31     -1.143111  2 C  py         
+    39      0.967076  2 C  py                16     -0.893259  1 O  py         
+    48      0.370209  3 H  s                 51     -0.370209  4 H  s          
+    27     -0.253920  2 C  py                12     -0.204375  1 O  py         
+
+ Vector   26  Occ=0.000000D+00  E= 9.698949D-01
+              MO Center=  4.2D-15, -6.2D-15,  4.0D-01, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.390500  2 C  s                 14     -3.093610  1 O  s          
+    17      1.841488  1 O  pz                29     -1.717215  2 C  s          
+    36      1.530154  2 C  pz                13     -0.882564  1 O  pz         
+    32     -0.842296  2 C  pz                37      0.664370  2 C  s          
+    44     -0.316605  2 C  dyy               41     -0.290141  2 C  dxx        
+
+ Vector   27  Occ=0.000000D+00  E= 1.251917D+00
+              MO Center=  8.9D-15, -1.2D-14,  5.3D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      4.292785  2 C  s                 14     -3.026574  1 O  s          
+    13      2.757088  1 O  pz                10     -2.389455  1 O  s          
+    36      2.210402  2 C  pz                 9     -0.708684  1 O  pz         
+    37      0.640084  2 C  s                 46      0.433829  2 C  dzz        
+    17      0.336685  1 O  pz                 6      0.301105  1 O  s          
+
+ Vector   28  Occ=0.000000D+00  E= 1.307124D+00
+              MO Center= -4.4D-15, -2.2D-16,  7.1D-01, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.876736  1 O  px                15     -1.106208  1 O  px         
+     7     -0.912645  1 O  px                38      0.457372  2 C  px         
+     3     -0.241891  1 O  px                34     -0.193366  2 C  px         
+    43     -0.155423  2 C  dxz               30     -0.138064  2 C  px         
+    20      0.051920  1 O  dxz        
+
+ Vector   29  Occ=0.000000D+00  E= 1.312005D+00
+              MO Center=  4.1D-16,  9.2D-15,  7.3D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.975563  1 O  py                16     -1.119842  1 O  py         
+     8     -0.865072  1 O  py                39      0.528351  2 C  py         
+    45     -0.358444  2 C  dyz               35     -0.345025  2 C  py         
+     4     -0.221478  1 O  py                31     -0.191820  2 C  py         
+    48      0.156335  3 H  s                 51     -0.156335  4 H  s          
+
+ Vector   30  Occ=0.000000D+00  E= 1.466815D+00
+              MO Center= -8.4D-16, -1.4D-18, -5.1D-01, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    42      1.716021  2 C  dxy               19      0.126374  1 O  dxy        
+
+ Vector   31  Occ=0.000000D+00  E= 1.581936D+00
+              MO Center= -5.4D-15, -1.6D-14,  6.9D-01, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      4.514969  1 O  s                 14     -2.883519  1 O  s          
+     6     -1.572469  1 O  s                 37      1.242465  2 C  s          
+    40      0.741595  2 C  pz                36     -0.737195  2 C  pz         
+    33     -0.558994  2 C  s                 32     -0.467633  2 C  pz         
+    13     -0.447474  1 O  pz                29     -0.379276  2 C  s          
+
+ Vector   32  Occ=0.000000D+00  E= 1.625331D+00
+              MO Center=  3.3D-16,  6.5D-17, -3.9D-01, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      1.777905  2 C  dxz               11     -0.409601  1 O  px         
+    34      0.287685  2 C  px                20     -0.224786  1 O  dxz        
+     7     -0.138974  1 O  px                15      0.114109  1 O  px         
+    38     -0.094790  2 C  px                 3     -0.071790  1 O  px         
+    30     -0.062152  2 C  px         
+
+ Vector   33  Occ=0.000000D+00  E= 1.743341D+00
+              MO Center=  2.4D-15, -2.9D-14, -6.3D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.025746  2 C  s                 48     -1.249685  3 H  s          
+    51     -1.249685  4 H  s                 41     -0.951747  2 C  dxx        
+    44      0.953649  2 C  dyy               10     -0.911046  1 O  s          
+    14     -0.549262  1 O  s                 49      0.533916  3 H  s          
+    52      0.533916  4 H  s                 13      0.490999  1 O  pz         
+
+ Vector   34  Occ=0.000000D+00  E= 1.797123D+00
+              MO Center= -5.6D-17,  2.9D-14, -5.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    45      1.888711  2 C  dyz               48      1.473168  3 H  s          
+    51     -1.473168  4 H  s                 35     -0.997489  2 C  py         
+    49     -0.641402  3 H  s                 52      0.641402  4 H  s          
+    39      0.317441  2 C  py                 8     -0.262179  1 O  py         
+    47     -0.251135  3 H  s                 50      0.251135  4 H  s          
+
+ Vector   35  Occ=0.000000D+00  E= 2.217412D+00
+              MO Center=  5.7D-16,  2.9D-15, -5.5D-01, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      2.442230  2 C  s                 14     -1.684223  1 O  s          
+    36      1.468284  2 C  pz                46      1.175852  2 C  dzz        
+    10     -0.907435  1 O  s                 41     -0.786113  2 C  dxx        
+    17      0.740261  1 O  pz                44     -0.691732  2 C  dyy        
+     9      0.677440  1 O  pz                37      0.511814  2 C  s          
+
+ Vector   36  Occ=0.000000D+00  E= 2.645371D+00
+              MO Center=  4.3D-16, -8.8D-16, -1.0D+00, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      1.543937  3 H  s                 51      1.543937  4 H  s          
+    49     -1.419841  3 H  s                 52     -1.419841  4 H  s          
+    47     -0.978562  3 H  s                 50     -0.978562  4 H  s          
+    37      0.731390  2 C  s                 32      0.725427  2 C  pz         
+    28     -0.486958  2 C  pz                14      0.476047  1 O  s          
+
+ Vector   37  Occ=0.000000D+00  E= 2.710826D+00
+              MO Center= -6.7D-18, -4.7D-15, -7.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.500172  1 O  s                 10      0.355355  1 O  s          
-    29      0.245170  2 C  s                  2     -0.177278  1 O  s          
- 
- Vector    4  Occ=2.000000D+00  E=-8.675368D-01
-              MO Center=  2.6D-16, -7.2D-15, -4.9D-01, r^2= 1.4D+00
+    49     -1.360369  3 H  s                 52      1.360369  4 H  s          
+    48      1.271589  3 H  s                 51     -1.271589  4 H  s          
+    31     -0.917802  2 C  py                47     -0.854548  3 H  s          
+    50      0.854548  4 H  s                 27      0.714728  2 C  py         
+    35      0.595281  2 C  py                39      0.549501  2 C  py         
+
+ Vector   38  Occ=0.000000D+00  E= 2.987669D+00
+              MO Center=  1.1D-14,  1.2D-16, -4.6D-01, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.419053  2 C  s                 33      0.312911  2 C  s          
-    10     -0.279853  1 O  s                  6     -0.238379  1 O  s          
- 
- Vector    5  Occ=2.000000D+00  E=-6.957153D-01
-              MO Center=  6.0D-18, -1.6D-14, -2.4D-01, r^2= 1.3D+00
+    30      1.427383  2 C  px                26     -1.279313  2 C  px         
+    34     -0.832647  2 C  px                20     -0.424944  1 O  dxz        
+    43     -0.214889  2 C  dxz               38      0.201006  2 C  px         
+    15      0.103975  1 O  px                11      0.057208  1 O  px         
+     7     -0.045548  1 O  px         
+
+ Vector   39  Occ=0.000000D+00  E= 3.209392D+00
+              MO Center= -3.3D-15, -8.2D-16,  4.3D-01, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.303975  2 C  py                 8      0.257039  1 O  py         
-    12      0.197975  1 O  py                27      0.174045  2 C  py         
-     4      0.163820  1 O  py         
- 
- Vector    6  Occ=2.000000D+00  E=-6.626041D-01
-              MO Center=  3.4D-16,  1.8D-14,  3.1D-01, r^2= 1.3D+00
+    33      1.413824  2 C  s                 21     -0.815394  1 O  dyy        
+    18      0.781136  1 O  dxx               41     -0.687576  2 C  dxx        
+    14     -0.571148  1 O  s                 29      0.551300  2 C  s          
+    46     -0.401770  2 C  dzz               44     -0.381432  2 C  dyy        
+    32      0.367798  2 C  pz                28     -0.300892  2 C  pz         
+
+ Vector   40  Occ=0.000000D+00  E= 3.211966D+00
+              MO Center=  1.1D-15, -6.5D-17,  6.5D-01, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.339657  1 O  pz                10      0.287499  1 O  s          
-    32     -0.282752  2 C  pz                 5      0.227185  1 O  pz         
-    13      0.224709  1 O  pz                28     -0.172361  2 C  pz         
-     6      0.164206  1 O  s          
- 
- Vector    7  Occ=2.000000D+00  E=-5.524498D-01
-              MO Center=  1.6D-16,  2.1D-16,  3.4D-01, r^2= 9.3D-01
+    19      1.734609  1 O  dxy               42     -0.283038  2 C  dxy        
+
+ Vector   41  Occ=0.000000D+00  E= 3.381283D+00
+              MO Center= -4.4D-15, -3.9D-15, -5.2D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.361784  1 O  px                11      0.328204  1 O  px         
-     3      0.229562  1 O  px                30      0.228570  2 C  px         
- 
- Vector    8  Occ=2.000000D+00  E=-4.439493D-01
-              MO Center= -1.1D-17,  4.3D-15,  7.4D-03, r^2= 1.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+    33      3.156150  2 C  s                 44     -1.588742  2 C  dyy        
+    14     -1.562636  1 O  s                 29      1.509451  2 C  s          
+    46     -1.470858  2 C  dzz               41     -1.234183  2 C  dxx        
+    17      0.675951  1 O  pz                25     -0.544828  2 C  s          
+    47      0.498294  3 H  s                 50      0.498294  4 H  s          
+
+ Vector   42  Occ=0.000000D+00  E= 3.485137D+00
+              MO Center= -5.3D-16,  8.7D-15, -6.9D-01, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.379000  1 O  py                 8      0.366279  1 O  py         
-     4      0.239441  1 O  py                48     -0.179210  3 H  s          
-    51      0.179210  4 H  s                 31     -0.176280  2 C  py         
- 
- Vector    9  Occ=0.000000D+00  E= 7.781608D-02
-              MO Center= -2.0D-13, -7.9D-17, -8.3D-01, r^2= 6.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.079005  2 C  px                15     -0.520437  1 O  px         
-    34      0.220081  2 C  px                 7     -0.179300  1 O  px         
-    30      0.174810  2 C  px                11     -0.170153  1 O  px         
- 
- Vector   10  Occ=0.000000D+00  E= 7.815300D-02
-              MO Center=  2.0D-13,  5.9D-13, -2.3D-01, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    37      2.921244  2 C  s                 14     -2.163299  1 O  s          
-    17      0.577625  1 O  pz                33      0.568810  2 C  s          
-    49     -0.470955  3 H  s                 52     -0.470955  4 H  s          
-    36      0.399169  2 C  pz                40      0.357779  2 C  pz         
- 
- Vector   11  Occ=0.000000D+00  E= 9.726069D-02
-              MO Center= -1.6D-15,  4.1D-13, -1.3D+00, r^2= 1.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40     -1.718203  2 C  pz                14      1.580553  1 O  s          
-    49     -0.487832  3 H  s                 52     -0.487832  4 H  s          
-    33     -0.475695  2 C  s                 37     -0.222325  2 C  s          
-    17     -0.200016  1 O  pz         
- 
- Vector   12  Occ=0.000000D+00  E= 9.956544D-02
-              MO Center=  1.5D-17, -9.3D-13, -5.9D-01, r^2= 1.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.851217  2 C  py                49     -0.865758  3 H  s          
-    52      0.865758  4 H  s                 16     -0.493798  1 O  py         
- 
- Vector   13  Occ=0.000000D+00  E= 1.555877D-01
-              MO Center= -1.8D-15, -9.4D-17, -1.3D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.908530  2 C  px                38     -0.807408  2 C  px         
-    15     -0.272054  1 O  px                11     -0.255001  1 O  px         
-    30      0.243658  2 C  px                26      0.191467  2 C  px         
- 
- Vector   14  Occ=0.000000D+00  E= 2.552711D-01
-              MO Center=  4.3D-16,  1.8D-14,  1.2D+00, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.269144  1 O  pz                33      2.189321  2 C  s          
-    14     -1.037214  1 O  s                 40     -0.596695  2 C  pz         
-    13     -0.279366  1 O  pz                10     -0.272505  1 O  s          
-    36      0.233695  2 C  pz         
- 
- Vector   15  Occ=0.000000D+00  E= 2.621363D-01
-              MO Center= -8.3D-16,  6.2D-13, -1.2D+00, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    49      2.614672  3 H  s                 52      2.614672  4 H  s          
-    37     -1.758165  2 C  s                 33     -1.542931  2 C  s          
-    36      1.057841  2 C  pz                14     -0.932621  1 O  s          
-    17      0.701914  1 O  pz                40      0.634460  2 C  pz         
- 
- Vector   16  Occ=0.000000D+00  E= 2.898470D-01
-              MO Center=  3.2D-17, -4.0D-13,  2.9D-01, r^2= 6.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.634951  1 O  py                49     -1.008159  3 H  s          
-    52      1.008159  4 H  s                 12     -0.582225  1 O  py         
-    39     -0.359115  2 C  py                48      0.160431  3 H  s          
-    51     -0.160431  4 H  s          
- 
- Vector   17  Occ=0.000000D+00  E= 3.065608D-01
-              MO Center=  2.5D-14, -7.1D-18,  5.2D-01, r^2= 6.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.937269  1 O  px                38     -1.023650  2 C  px         
-    11     -0.704682  1 O  px         
- 
- Vector   18  Occ=0.000000D+00  E= 3.315598D-01
-              MO Center=  3.9D-17,  9.3D-13, -7.3D-01, r^2= 7.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    49      2.880405  3 H  s                 52     -2.880405  4 H  s          
-    39     -1.951321  2 C  py                35     -1.764411  2 C  py         
-    16      1.488750  1 O  py                27     -0.160094  2 C  py         
-    31     -0.158293  2 C  py         
- 
- Vector   19  Occ=0.000000D+00  E= 3.655846D-01
-              MO Center= -2.2D-14, -1.1D-12,  7.2D-01, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+    31      1.585353  2 C  py                35     -1.314238  2 C  py         
+    27     -1.175022  2 C  py                47     -0.745633  3 H  s          
+    50      0.745633  4 H  s                 48      0.577519  3 H  s          
+    51     -0.577519  4 H  s                 45     -0.560175  2 C  dyz        
+    49      0.339510  3 H  s                 52     -0.339510  4 H  s          
+
+ Vector   43  Occ=0.000000D+00  E= 3.662212D+00
+              MO Center=  1.2D-14,  1.2D-15, -9.9D-02, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      6.356588  1 O  s                 37     -2.919871  2 C  s          
-    33     -2.120921  2 C  s                 10     -1.489236  1 O  s          
-    40     -1.460023  2 C  pz                17     -1.124093  1 O  pz         
-    36     -0.393202  2 C  pz                13     -0.267734  1 O  pz         
- 
- Vector   20  Occ=0.000000D+00  E= 4.784439D-01
-              MO Center=  9.9D-16, -5.1D-14, -1.2D+00, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    14      4.187953  1 O  s                 33     -3.481087  2 C  s          
-    36     -3.383304  2 C  pz                10      1.703718  1 O  s          
-    17     -1.506552  1 O  pz                37     -1.445888  2 C  s          
-    13     -1.050807  1 O  pz                48     -0.467887  3 H  s          
-    51     -0.467887  4 H  s                 40      0.221441  2 C  pz         
- 
- Vector   21  Occ=0.000000D+00  E= 6.310751D-01
-              MO Center= -1.4D-14, -2.3D-13, -7.5D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    33     -3.754190  2 C  s                 14      3.530373  1 O  s          
-    49     -1.830738  3 H  s                 52     -1.830738  4 H  s          
-    48      1.365784  3 H  s                 51      1.365784  4 H  s          
-    36     -1.208470  2 C  pz                17     -1.190932  1 O  pz         
-    13     -0.864240  1 O  pz                10      0.849801  1 O  s          
- 
+    32      1.933871  2 C  pz                14      1.334494  1 O  s          
+    46      1.336334  2 C  dzz               33     -1.327733  2 C  s          
+    28     -1.186130  2 C  pz                36     -0.821257  2 C  pz         
+     9      0.706828  1 O  pz                29     -0.684214  2 C  s          
+    41      0.580267  2 C  dxx               17     -0.529466  1 O  pz         
+
+ Vector   44  Occ=0.000000D+00  E= 3.721222D+00
+              MO Center= -1.7D-14, -1.2D-16,  4.9D-01, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.831558  1 O  dxz               43      0.934237  2 C  dxz        
+    30      0.718920  2 C  px                11     -0.409127  1 O  px         
+    26     -0.406393  2 C  px                15      0.164004  1 O  px         
+    34     -0.161052  2 C  px         
+
+ Vector   45  Occ=0.000000D+00  E= 3.772185D+00
+              MO Center= -1.0D-16, -4.0D-15,  4.0D-01, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.826567  1 O  dyz               45      1.179084  2 C  dyz        
+    31      0.463195  2 C  py                12     -0.436872  1 O  py         
+    47      0.331822  3 H  s                 50     -0.331822  4 H  s          
+    49      0.319035  3 H  s                 52     -0.319035  4 H  s          
+    48     -0.315355  3 H  s                 51      0.315355  4 H  s          
+
+ Vector   46  Occ=0.000000D+00  E= 4.194843D+00
+              MO Center= -8.3D-16,  1.2D-15,  5.8D-01, r^2= 9.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.578241  1 O  s                 32     -2.011660  2 C  pz         
+    13     -1.757664  1 O  pz                46     -1.341053  2 C  dzz        
+    33     -1.280171  2 C  s                 23      1.222335  1 O  dzz        
+    21     -0.639342  1 O  dyy               29     -0.607806  2 C  s          
+    18     -0.591035  1 O  dxx               36     -0.452290  2 C  pz         
+
+ Vector   47  Occ=0.000000D+00  E= 5.534152D+00
+              MO Center=  8.3D-16,  3.2D-17,  6.6D-01, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.528577  1 O  px                 3     -1.289855  1 O  px         
+    11     -0.881101  1 O  px                15      0.418235  1 O  px         
+    38     -0.183662  2 C  px                43     -0.146859  2 C  dxz        
+    34      0.111945  2 C  px                30     -0.060451  2 C  px         
+    20     -0.052238  1 O  dxz               26      0.034033  2 C  px         
+
+ Vector   48  Occ=0.000000D+00  E= 5.576850D+00
+              MO Center=  4.5D-17, -7.8D-15,  6.5D-01, r^2= 5.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.556598  1 O  py                 4     -1.288861  1 O  py         
+    12     -0.933408  1 O  py                16      0.371351  1 O  py         
+    35      0.329279  2 C  py                45     -0.285572  2 C  dyz        
+    39     -0.170048  2 C  py                48     -0.132858  3 H  s          
+    51      0.132858  4 H  s                 22     -0.071404  1 O  dyz        
+
+ Vector   49  Occ=0.000000D+00  E= 6.118581D+00
+              MO Center= -1.1D-15,  1.6D-15,  7.7D-01, r^2= 6.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.916706  1 O  pz                10     -1.883499  1 O  s          
+    14      1.377522  1 O  s                  5     -1.188176  1 O  pz         
+    32      1.137696  2 C  pz                 6     -1.024057  1 O  s          
+    46      0.894851  2 C  dzz               21      0.783644  1 O  dyy        
+    18      0.768869  1 O  dxx               37     -0.514551  2 C  s          
+
+ Vector   50  Occ=0.000000D+00  E= 6.947317D+00
+              MO Center=  1.3D-15,  5.5D-15,  4.1D-01, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.234325  1 O  s                 23     -1.888903  1 O  dzz        
+    18     -1.368122  1 O  dxx               21     -1.355457  1 O  dyy        
+     9      1.183659  1 O  pz                32      0.995654  2 C  pz         
+    10      0.935320  1 O  s                 46      0.851750  2 C  dzz        
+     2     -0.643934  1 O  s                  5     -0.554491  1 O  pz         
+
+ Vector   51  Occ=0.000000D+00  E= 2.754956D+01
+              MO Center= -3.4D-17, -1.7D-16, -5.2D-01, r^2= 1.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.567974  2 C  s                 24     -2.114633  2 C  s          
+    33     -1.132688  2 C  s                 29     -1.073215  2 C  s          
+    44      0.655590  2 C  dyy               46      0.658804  2 C  dzz        
+    41      0.637774  2 C  dxx               14      0.597942  1 O  s          
+    17     -0.257591  1 O  pz                37     -0.173931  2 C  s          
+
+ Vector   52  Occ=0.000000D+00  E= 5.703934D+01
+              MO Center=  2.6D-18,  4.0D-17,  6.7D-01, r^2= 6.9D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      2.713438  1 O  s                  1     -2.323555  1 O  s          
+     6     -1.080352  1 O  s                 23      0.607548  1 O  dzz        
+    18      0.562210  1 O  dxx               21      0.560970  1 O  dyy        
+    10     -0.461947  1 O  s                 14      0.273360  1 O  s          
+    37     -0.123871  2 C  s                 32     -0.104617  2 C  pz         
+
 
  center of mass
  --------------
@@ -2224,70 +3308,70 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  moments of inertia (a.u.)
  ------------------
-          52.580104018329           0.000000000000           0.000000000000
+          52.580104018330           0.000000000000           0.000000000000
            0.000000000000          46.260024154175           0.000000000000
            0.000000000000           0.000000000000           6.320079864154
- 
+
      Multipole analysis of the density
      ---------------------------------
- 
+
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000     -8.000000     -8.000000     16.000000
- 
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
+
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -1.585455     -0.792726     -0.792726     -0.000004
- 
-     2   2 0 0     -8.677280     -4.338640     -4.338640      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -8.352726     -7.311868     -7.311868      6.271009
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -8.995920    -18.407128    -18.407128     27.818335
- 
+     1   0 0 1     -1.580467     -0.790231     -0.790231     -0.000004
+
+     2   2 0 0     -8.677774     -4.338887     -4.338887      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0     -8.354997     -7.313003     -7.313003      6.271009
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -8.997820    -18.408078    -18.408078     27.818335
 
- Parallel integral file used      11 records with       0 large values
+
+ Parallel integral file used      10 records with       0 large values
 
                                 NWChem TDDFT Module
                                 -------------------
- 
- 
+
+
             General Information
             -------------------
-           No. of orbitals :   104
-            Alpha orbitals :    52
-             Beta orbitals :    52
-        Alpha frozen cores :     0
-         Beta frozen cores :     0
-     Alpha frozen virtuals :     0
-      Beta frozen virtuals :     0
-         Spin multiplicity :     1
-    Number of AO functions :    52
+           No. of orbitals :     104
+            Alpha orbitals :      52
+             Beta orbitals :      52
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      52
         Use of symmetry is : off
       Symmetry adaption is : off
-         Schwarz screening : 0.10D-07
- 
+         Schwarz screening :  0.10D-07
+
               XC Information
               --------------
               Hartree-Fock (Exact) Exchange   1.00          
- 
+
              TDDFT Information
              -----------------
           Calculation type : CIS               
          Wavefunction type : Restricted singlets
-          No. of electrons :    16
-           Alpha electrons :     8
-            Beta electrons :     8
-              No. of roots :    10
-          Max subspacesize :  6000
-            Max iterations :   100
-               Target root :     1
+          No. of electrons :      16
+           Alpha electrons :       8
+            Beta electrons :       8
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       1
            Target symmetry : none
       Symmetry restriction : off
                  Algorithm : Incore multiple tensor contraction
-        Davidson threshold : 0.10D-03
- 
+        Davidson threshold :  0.10D-03
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -2319,29 +3403,29 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  G(SMD-CDS) energy (kcal/mol)  =     4.106
  SMD-CDS SASA (angstrom**2)    =    74.096
 
- 
+
             Memory Information
             ------------------
           Available GA space size is         104854068 doubles
-          Available MA space size is          26209748 doubles
+          Available MA space size is          26209740 doubles
           Length of a trial vector is          352
           Estimated peak GA usage is           6563952 doubles
           Estimated peak MA usage is             51000 doubles
- 
+
    10 smallest eigenvalue differences (eV) 
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
 --------------------------------------------------------
     1    1    8    9 a        -0.444     0.078    14.198
     2    1    8   10 a        -0.444     0.078    14.207
-    3    1    8   11 a        -0.444     0.097    14.727
-    4    1    8   12 a        -0.444     0.100    14.790
-    5    1    8   13 a        -0.444     0.156    16.314
-    6    1    7    9 a        -0.552     0.078    17.150
-    7    1    7   10 a        -0.552     0.078    17.160
-    8    1    7   11 a        -0.552     0.097    17.680
-    9    1    7   12 a        -0.552     0.100    17.742
-   10    1    8   14 a        -0.444     0.255    19.027
+    3    1    8   11 a        -0.444     0.097    14.725
+    4    1    8   12 a        -0.444     0.099    14.788
+    5    1    8   13 a        -0.444     0.156    16.316
+    6    1    7    9 a        -0.552     0.078    17.144
+    7    1    7   10 a        -0.552     0.078    17.152
+    8    1    7   11 a        -0.552     0.097    17.671
+    9    1    7   12 a        -0.552     0.099    17.734
+   10    1    8   14 a        -0.444     0.256    19.035
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -2349,197 +3433,221 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     10       0     0.20E+00   0.10+100        1.1
-    2     20       0     0.10E+00   0.37E-01        1.1
-    3     30       0     0.36E-01   0.23E-01        1.1
-    4     40       0     0.23E+00   0.48E-01        1.1
-    5     50       0     0.54E-01   0.27E-01        1.1
-    6     60       3     0.14E-01   0.18E-02        1.1
-    7     67       5     0.33E-02   0.65E-04        1.0
-    8     72       9     0.60E-03   0.25E-05        1.0
-    9     73      10     0.94E-04   0.77E-07        0.8
+    1     10       0     0.20E+00   0.10+100        2.0
+    2     20       0     0.10E+00   0.37E-01        2.4
+    3     30       0     0.35E-01   0.23E-01        2.2
+    4     40       0     0.23E+00   0.48E-01        2.2
+    5     50       0     0.55E-01   0.27E-01        2.8
+    6     60       3     0.14E-01   0.16E-02        3.7
+    7     67       5     0.33E-02   0.66E-04        2.6
+    8     72       9     0.61E-03   0.25E-05        1.9
+    9     73      10     0.94E-04   0.78E-07        1.7
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
- 
-  Ground state a        -113.903266968053 a.u.
- 
+
+  Ground state a        -113.903126957540 a.u.
+
   ----------------------------------------------------------------------------
-  Root   1 singlet a              0.177105949 a.u.                4.8193 eV 
+  Root   1 singlet a              0.177063477 a.u.                4.8181 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.67220  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.    5  a   ---  Virt.    9  a     -0.05346
-     Occ.    8  a   ---  Virt.    9  a     -0.75183
-     Occ.    8  a   ---  Virt.   13  a     -0.60576
-     Occ.    8  a   ---  Virt.   17  a     -0.21817
-     Occ.    8  a   ---  Virt.   23  a      0.08837
-     Occ.    8  a   ---  Virt.   28  a     -0.05491
+     Transition Moments   XX  0.00000  XY -0.67163  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000133
+     Magnetic Dipole                               0.0000022139
+     Total Oscillator Strength                     0.0000022272
+
+     Occ.    5  a   ---  Virt.    9  a       -0.05376
+     Occ.    8  a   ---  Virt.    9  a       -0.75173
+     Occ.    8  a   ---  Virt.   13  a       -0.60586
+     Occ.    8  a   ---  Virt.   17  a       -0.21805
+     Occ.    8  a   ---  Virt.   23  a        0.08835
+     Occ.    8  a   ---  Virt.   28  a       -0.05499
   ----------------------------------------------------------------------------
-  Root   2 singlet a              0.322174491 a.u.                8.7668 eV 
+  Root   2 singlet a              0.322241149 a.u.                8.7686 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.05885   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -1.50286  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00074
- 
-     Occ.    5  a   ---  Virt.   11  a     -0.06222
-     Occ.    8  a   ---  Virt.   10  a      0.92144
-     Occ.    8  a   ---  Virt.   11  a     -0.28259
-     Occ.    8  a   ---  Virt.   15  a      0.09298
-     Occ.    8  a   ---  Virt.   19  a      0.22026
+     Transition Moments    X  0.00000   Y  0.06121   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -1.50633  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0008049133
+     Electric Quadrupole                           0.0000004043
+     Magnetic Dipole                               0.0000018696
+     Total Oscillator Strength                     0.0008071872
+
+     Occ.    5  a   ---  Virt.   11  a       -0.06238
+     Occ.    8  a   ---  Virt.   10  a        0.92021
+     Occ.    8  a   ---  Virt.   11  a       -0.28670
+     Occ.    8  a   ---  Virt.   15  a        0.09305
+     Occ.    8  a   ---  Virt.   19  a        0.21989
   ----------------------------------------------------------------------------
-  Root   3 singlet a              0.359030984 a.u.                9.7697 eV 
+  Root   3 singlet a              0.358903868 a.u.                9.7663 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.59210   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -1.18624  ZZ  0.00000
-     Dipole Oscillator Strength                         0.08391
- 
-     Occ.    5  a   ---  Virt.   10  a     -0.09355
-     Occ.    5  a   ---  Virt.   11  a     -0.05662
-     Occ.    8  a   ---  Virt.   10  a      0.28516
-     Occ.    8  a   ---  Virt.   11  a      0.91772
-     Occ.    8  a   ---  Virt.   14  a     -0.08015
-     Occ.    8  a   ---  Virt.   15  a      0.16340
-     Occ.    8  a   ---  Virt.   19  a     -0.10499
-     Occ.    8  a   ---  Virt.   20  a      0.11380
+     Transition Moments    X  0.00000   Y  0.59161   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -1.18337  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0837457989
+     Electric Quadrupole                           0.0000003447
+     Magnetic Dipole                               0.0000001788
+     Total Oscillator Strength                     0.0837463224
+
+     Occ.    5  a   ---  Virt.   10  a       -0.09390
+     Occ.    5  a   ---  Virt.   11  a       -0.05598
+     Occ.    8  a   ---  Virt.   10  a        0.28925
+     Occ.    8  a   ---  Virt.   11  a        0.91644
+     Occ.    8  a   ---  Virt.   14  a       -0.08075
+     Occ.    8  a   ---  Virt.   15  a        0.16244
+     Occ.    8  a   ---  Virt.   19  a       -0.10579
+     Occ.    8  a   ---  Virt.   20  a        0.11405
   ----------------------------------------------------------------------------
-  Root   4 singlet a              0.360982126 a.u.                9.8228 eV 
+  Root   4 singlet a              0.360931692 a.u.                9.8215 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.98776
-     Transition Moments   XX -0.52951  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.71924  YZ  0.00000  ZZ  0.09988
-     Dipole Oscillator Strength                         0.23480
- 
-     Occ.    4  a   ---  Virt.   10  a      0.05588
-     Occ.    5  a   ---  Virt.   16  a     -0.08372
-     Occ.    7  a   ---  Virt.    9  a      0.44787
-     Occ.    7  a   ---  Virt.   13  a      0.33221
-     Occ.    7  a   ---  Virt.   17  a      0.08244
-     Occ.    8  a   ---  Virt.   12  a     -0.77193
-     Occ.    8  a   ---  Virt.   16  a     -0.18855
-     Occ.    8  a   ---  Virt.   18  a     -0.13764
-     Occ.    8  a   ---  Virt.   22  a     -0.08439
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.98951
+     Transition Moments   XX  0.53149  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.71910  YZ  0.00000  ZZ -0.10027
+     Dipole Oscillator Strength                    0.2355977278
+     Electric Quadrupole                           0.0000000461
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.2355977740
+
+     Occ.    4  a   ---  Virt.   10  a       -0.05590
+     Occ.    5  a   ---  Virt.   16  a        0.08384
+     Occ.    7  a   ---  Virt.    9  a       -0.44954
+     Occ.    7  a   ---  Virt.   13  a       -0.33331
+     Occ.    7  a   ---  Virt.   17  a       -0.08249
+     Occ.    8  a   ---  Virt.   12  a        0.77043
+     Occ.    8  a   ---  Virt.   16  a        0.18829
+     Occ.    8  a   ---  Virt.   18  a        0.13769
+     Occ.    8  a   ---  Virt.   22  a        0.08463
   ----------------------------------------------------------------------------
-  Root   5 singlet a              0.378221689 a.u.               10.2919 eV 
+  Root   5 singlet a              0.378094713 a.u.               10.2885 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.01308   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  1.12017
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00004
- 
-     Occ.    3  a   ---  Virt.    9  a     -0.05255
-     Occ.    3  a   ---  Virt.   13  a     -0.06044
-     Occ.    6  a   ---  Virt.    9  a      0.73003
-     Occ.    6  a   ---  Virt.   13  a      0.62079
-     Occ.    6  a   ---  Virt.   17  a      0.22927
-     Occ.    6  a   ---  Virt.   23  a     -0.11281
-     Occ.    6  a   ---  Virt.   28  a      0.06199
+     Transition Moments    X -0.01229   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  1.11935
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000380476
+     Electric Quadrupole                           0.0000003606
+     Magnetic Dipole                               0.0000073797
+     Total Oscillator Strength                     0.0000457879
+
+     Occ.    3  a   ---  Virt.    9  a       -0.05254
+     Occ.    3  a   ---  Virt.   13  a       -0.06045
+     Occ.    6  a   ---  Virt.    9  a        0.72998
+     Occ.    6  a   ---  Virt.   13  a        0.62093
+     Occ.    6  a   ---  Virt.   17  a        0.22912
+     Occ.    6  a   ---  Virt.   23  a       -0.11278
+     Occ.    6  a   ---  Virt.   28  a        0.06205
   ----------------------------------------------------------------------------
-  Root   6 singlet a              0.378308850 a.u.               10.2943 eV 
+  Root   6 singlet a              0.378391284 a.u.               10.2966 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.00751  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.    5  a   ---  Virt.    9  a     -0.09253
-     Occ.    5  a   ---  Virt.   13  a     -0.10065
-     Occ.    5  a   ---  Virt.   17  a     -0.07854
-     Occ.    8  a   ---  Virt.    9  a     -0.57990
-     Occ.    8  a   ---  Virt.   13  a      0.77923
-     Occ.    8  a   ---  Virt.   17  a     -0.14101
-     Occ.    8  a   ---  Virt.   23  a     -0.09788
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00891  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000001145
+     Total Oscillator Strength                     0.0000001145
+
+     Occ.    5  a   ---  Virt.    9  a       -0.09148
+     Occ.    5  a   ---  Virt.   13  a       -0.09989
+     Occ.    5  a   ---  Virt.   17  a       -0.07811
+     Occ.    8  a   ---  Virt.    9  a       -0.58030
+     Occ.    8  a   ---  Virt.   13  a        0.77928
+     Occ.    8  a   ---  Virt.   17  a       -0.14062
+     Occ.    8  a   ---  Virt.   23  a       -0.09789
   ----------------------------------------------------------------------------
-  Root   7 singlet a              0.380770540 a.u.               10.3613 eV 
+  Root   7 singlet a              0.380595245 a.u.               10.3565 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.53155
-     Transition Moments   XX  0.48989  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.64535  YZ  0.00000  ZZ -0.91979
-     Dipole Oscillator Strength                         0.07172
- 
-     Occ.    6  a   ---  Virt.   20  a      0.07483
-     Occ.    6  a   ---  Virt.   24  a     -0.05205
-     Occ.    6  a   ---  Virt.   26  a      0.05264
-     Occ.    6  a   ---  Virt.   27  a      0.05077
-     Occ.    7  a   ---  Virt.    9  a     -0.63459
-     Occ.    7  a   ---  Virt.   13  a     -0.39895
-     Occ.    7  a   ---  Virt.   17  a     -0.09848
-     Occ.    8  a   ---  Virt.   12  a     -0.59019
-     Occ.    8  a   ---  Virt.   16  a      0.12013
-     Occ.    8  a   ---  Virt.   18  a     -0.15742
-     Occ.    8  a   ---  Virt.   22  a      0.08111
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.52882
+     Transition Moments   XX  0.48948  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.64803  YZ  0.00000  ZZ -0.91958
+     Dipole Oscillator Strength                    0.0709546446
+     Electric Quadrupole                           0.0000001641
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0709548087
+
+     Occ.    6  a   ---  Virt.   20  a        0.07465
+     Occ.    6  a   ---  Virt.   24  a       -0.05196
+     Occ.    6  a   ---  Virt.   26  a        0.05261
+     Occ.    6  a   ---  Virt.   27  a        0.05066
+     Occ.    7  a   ---  Virt.    9  a       -0.63343
+     Occ.    7  a   ---  Virt.   13  a       -0.39796
+     Occ.    7  a   ---  Virt.   17  a       -0.09817
+     Occ.    8  a   ---  Virt.   12  a       -0.59217
+     Occ.    8  a   ---  Virt.   16  a        0.12037
+     Occ.    8  a   ---  Virt.   18  a       -0.15762
+     Occ.    8  a   ---  Virt.   22  a        0.08097
   ----------------------------------------------------------------------------
-  Root   8 singlet a              0.413139647 a.u.               11.2421 eV 
+  Root   8 singlet a              0.413255647 a.u.               11.2453 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.73398  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.00000
- 
-     Occ.    5  a   ---  Virt.    9  a      0.71410
-     Occ.    5  a   ---  Virt.   13  a      0.60711
-     Occ.    5  a   ---  Virt.   17  a      0.18569
-     Occ.    5  a   ---  Virt.   23  a     -0.10650
-     Occ.    8  a   ---  Virt.    9  a     -0.20030
-     Occ.    8  a   ---  Virt.   13  a      0.06761
-     Occ.    8  a   ---  Virt.   17  a      0.15655
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.73477  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000002029
+     Magnetic Dipole                               0.0000013767
+     Total Oscillator Strength                     0.0000015796
+
+     Occ.    5  a   ---  Virt.    9  a       -0.71417
+     Occ.    5  a   ---  Virt.   13  a       -0.60737
+     Occ.    5  a   ---  Virt.   17  a       -0.18548
+     Occ.    5  a   ---  Virt.   23  a        0.10653
+     Occ.    8  a   ---  Virt.    9  a        0.19980
+     Occ.    8  a   ---  Virt.   13  a       -0.06617
+     Occ.    8  a   ---  Virt.   17  a       -0.15670
   ----------------------------------------------------------------------------
-  Root   9 singlet a              0.428135596 a.u.               11.6502 eV 
+  Root   9 singlet a              0.428020584 a.u.               11.6470 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.62276   Y  0.00000   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.46616
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                         0.11070
- 
-     Occ.    7  a   ---  Virt.   10  a      0.89344
-     Occ.    7  a   ---  Virt.   11  a     -0.37726
-     Occ.    7  a   ---  Virt.   15  a      0.05494
-     Occ.    7  a   ---  Virt.   19  a      0.23133
+     Transition Moments    X -0.62294   Y -0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.46325
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.1107316023
+     Electric Quadrupole                           0.0000000896
+     Magnetic Dipole                               0.0000000174
+     Total Oscillator Strength                     0.1107317094
+
+     Occ.    7  a   ---  Virt.   10  a        0.89161
+     Occ.    7  a   ---  Virt.   11  a       -0.38171
+     Occ.    7  a   ---  Virt.   15  a        0.05530
+     Occ.    7  a   ---  Virt.   19  a        0.23094
   ----------------------------------------------------------------------------
-  Root  10 singlet a              0.465843340 a.u.               12.6762 eV 
+  Root  10 singlet a              0.466069835 a.u.               12.6824 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.32222   Z  0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.22107  ZZ  0.00000
-     Dipole Oscillator Strength                         0.03224
- 
-     Occ.    5  a   ---  Virt.   10  a     -0.08451
-     Occ.    5  a   ---  Virt.   11  a      0.11064
-     Occ.    5  a   ---  Virt.   14  a     -0.09378
-     Occ.    8  a   ---  Virt.   10  a     -0.07811
-     Occ.    8  a   ---  Virt.   14  a     -0.96092
-     Occ.    8  a   ---  Virt.   19  a      0.08971
-     Occ.    8  a   ---  Virt.   20  a     -0.13560
-     Occ.    8  a   ---  Virt.   27  a     -0.05486
- 
+     Transition Moments    X -0.00000   Y  0.32670   Z -0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.21128  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0331636205
+     Electric Quadrupole                           0.0000000241
+     Magnetic Dipole                               0.0000033925
+     Total Oscillator Strength                     0.0331670370
+
+     Occ.    5  a   ---  Virt.   10  a       -0.08400
+     Occ.    5  a   ---  Virt.   11  a        0.11088
+     Occ.    5  a   ---  Virt.   14  a       -0.09325
+     Occ.    8  a   ---  Virt.   10  a       -0.07881
+     Occ.    8  a   ---  Virt.   14  a       -0.96104
+     Occ.    8  a   ---  Virt.   19  a        0.08936
+     Occ.    8  a   ---  Virt.   20  a       -0.13580
+     Occ.    8  a   ---  Virt.   27  a       -0.05490
+
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -113.903266968053
-        Excitation energy =      0.177105949130
-     Excited state energy =   -113.726161018923
- 
- fn_civecs: 
- ./H2COWat_VEMExc_CISHF.civecs_singlet                                          
-                                                                                
-                                                                                
-                   
+      Ground state energy =   -113.903126957540
+        Excitation energy =      0.177063476613
+     Excited state energy =   -113.726063480927
+
+  stored tddft:energy   -113.72606348092739     
+ fn_civecs: ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                          
 
   CI vectors are stored in ./H2COWat_VEMExc_CISHF.civecs_si
- 
- 
+
+
                            NWChem TDDFT Gradient Module
                            ----------------------------
- 
- 
- ./H2COWat_VEMExc_CISHF.civecs_singlet                                          
-                                                                                
-                                                                                
-                   
- 
+
+
+ ./H2COWat_VEMExc_CISHF.civecs_singlet                                                                                                                                                                                                                          
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -2573,11 +3681,12 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Calculated gradients of:
  Number of Singlet roots   1
- Singlet roots    1 
- 
- Start at time  cpu:       62.2s  wall:       71.8s
- 
-TDDFT Energy Check(  1) =       0.17710594913014
+ Singlet roots    1
+
+ Start at time  cpu:      107.8s  wall:      107.8s
+
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.17706347661277
 
 
 Iterative solution of linear equations
@@ -2586,23 +3695,41 @@ Iterative solution of linear equations
   Maximum subspace       40
         Iterations      250
        Convergence  1.0D-05
-        Start time     75.7
+        Start time    114.2
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      1    1.22D-01      76.7
-     2      2    2.65D-02      77.6
-     3      3    5.46D-03      78.5
-     4      4    1.37D-03      79.4
-     5      5    4.09D-04      80.3
-     6      6    8.43D-05      81.3
-     7      7    1.54D-05      82.2
-     8      8    1.66D-06      83.1
-     Dipole Moment    X  0.00000   Y  0.00000   Z -1.04390
- 
+     1      1    1.22D-01     115.8
+     2      2    2.65D-02     117.3
+     3      3    5.46D-03     118.8
+     4      4    1.37D-03     120.3
+     5      5    4.09D-04     121.8
+     6      6    8.45D-05     123.2
+     7      7    1.55D-05     124.7
+     8      8    1.66D-06     126.3
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0      0.000000
+     1   0 0 1     -1.037841
+
+     2   2 0 0    -10.602769
+     2   1 1 0     -0.000000
+     2   1 0 1     -0.000000
+     2   0 2 0     -7.394442
+     2   0 1 1     -0.000000
+     2   0 0 2     -8.720460
+
+
      No. of electrons (tr(P*S)):     0.1600000E+02
- 
+
 
                           COSMO-VEM solvation results
                           ---------------------------
@@ -2612,28 +3739,28 @@ Iterative solution of linear equations
 
  excitation spectrum data:  GS = initial state, ES = final state
  iteration #3
- (1)          GS equilibrium total free energy =      -113.9129453243
- (2)               GS polarization free energy =        -0.0189147085 (   -0.5147 eV)
- (3)                 GSRF ES total free energy =      -113.7289355325
- (4)          GSRF ES polarization free energy =        -0.0049921254 (   -0.1358 eV)
- (5)          GSRF excitation energy (3) - (1) =         0.1840097919 (    5.0072 eV)
- (6)                  VEM ES total free energy =      -113.7329062799
- (7)           VEM ES polarization free energy =        -0.0079252207 (   -0.2157 eV)
- (8)        fast polarization component of (7) =        -0.0051804834 (   -0.1410 eV)
- (9)                 1/2 * delV * delQdyn term =        -0.0029330953 (   -0.0798 eV)
- (10) VEM vertical excitation energy (6) - (1) =         0.1800390444 (    4.8991 eV)
+ (1)          GS equilibrium total free energy =      -113.9127794990
+ (2)               GS polarization free energy =        -0.0186380248 (   -0.5072 eV)
+ (3)                 GSRF ES total free energy =      -113.7289119569
+ (4)          GSRF ES polarization free energy =        -0.0048300655 (   -0.1314 eV)
+ (5)          GSRF excitation energy (3) - (1) =         0.1838675422 (    5.0033 eV)
+ (6)                  VEM ES total free energy =      -113.7328217334
+ (7)           VEM ES polarization free energy =        -0.0077243545 (   -0.2102 eV)
+ (8)        fast polarization component of (7) =        -0.0050687198 (   -0.1379 eV)
+ (9)                 1/2 * delV * delQdyn term =        -0.0028942890 (   -0.0788 eV)
+ (10) VEM vertical excitation energy (6) - (1) =         0.1799577656 (    4.8969 eV)
 
  VEM vertical excitation energy converged
- 
- TDDFT Gradient time  cpu:       14.5s  wall:       16.3s
 
- Task  times  cpu:       76.6s     wall:       88.0s
- 
- 
+ TDDFT Gradient time  cpu:       23.7s  wall:       23.7s
+
+ Task  times  cpu:      131.5s     wall:      131.5s
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -2644,12 +3771,12 @@ Iterative solution of linear equations
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 3360     3360     1.02e+07 1.08e+05 5.04e+06  503        0     6170     
-number of processes/call 1.01e+00 1.80e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total:             1.46e+09 6.04e+07 9.45e+08 1.60e+02 0.00e+00 4.94e+04
-bytes remote:            2.86e+07 9.99e+06 6.57e+06 -5.44e+02 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 9215496 bytes
- 
+calls: 2836     2836     5.83e+06 1.28e+05 5.12e+06  605        0      700     
+number of processes/call -1.45e+12 -1.79e+13 2.21e+10 0.00e+00 0.00e+00
+bytes total:             7.06e+08 6.79e+07 8.83e+08 1.60e+02 0.00e+00 5.60e+03
+bytes remote:            4.78e+08 1.01e+07 7.77e+08 -5.44e+02 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 8836928 bytes
+
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -2658,45 +3785,64 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        23	        71
+	maximum number of blocks	        23	        72
 	current total bytes		         0	         0
-	maximum total bytes		   4755016	  34637064
-	maximum total K-bytes		      4756	     34638
-	maximum total M-bytes		         5	        35
- 
- 
+	maximum total bytes		   5279336	  34637032
+	maximum total K-bytes		      5280	     34638
+	maximum total M-bytes		         6	        35
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
-       A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
-     J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
-       J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
-        V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
-        L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
-      L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
-        K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
-     J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
-   M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
-         J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:       76.7s     wall:       88.2s
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:      131.5s     wall:      131.5s
diff --git a/QA/tests/PhoDMSO_SMD_HF/PhoDMSO_SMD_HF.out b/QA/tests/PhoDMSO_SMD_HF/PhoDMSO_SMD_HF.out
index 10eee3f1275..32c095cce54 100644
--- a/QA/tests/PhoDMSO_SMD_HF/PhoDMSO_SMD_HF.out
+++ b/QA/tests/PhoDMSO_SMD_HF/PhoDMSO_SMD_HF.out
@@ -1,6 +1,5 @@
  argument  1 = ./PhoDMSO_SMD_HF.nw
-All connections between all procs tested: SUCCESS
- 
+
 
 
 ============================== echo of input deck ==============================
@@ -55,26 +54,26 @@ task dft energy
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.6
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2015
+
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -90,29 +89,30 @@ task dft energy
            Job information
            ---------------
 
-    hostname        = g476
-    program         = /dtemp/niri/exec/nwchem-7222016
-    date            = Sat Jul 23 16:01:23 2016
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:55:53 2021
 
-    compiled        = Fri_Jul_22_18:17:22_2016
-    source          = /home/niri/nwchem/cascade/nwchem-trunk
-    nwchem branch   = Development
-    nwchem revision = 26854
-    ga revision     = 10584
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
     input           = ./PhoDMSO_SMD_HF.nw
     prefix          = PhoDMSO_SMD_HF.
     data base       = ./PhoDMSO_SMD_HF.db
     status          = startup
-    nproc           =       16
-    time left       =   2690s
+    nproc           =        4
+    time left       =     -1s
 
 
 
            Memory information
            ------------------
 
-    heap     =   13107200 doubles =    100.0 Mbytes
-    stack    =   13107197 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
     total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
@@ -121,35 +121,37 @@ task dft energy
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
  Turning off AUTOSYM since
  SYMMETRY directive was detected!
- 
+
 
           ------
           auto-z
           ------
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 C                    6.0000     0.88655100    -0.53877000    -0.22673600
@@ -170,16 +172,16 @@ task dft energy
    16 H                    1.0000    -2.34563000     2.75644100    -1.80720600
    17 H                    1.0000    -2.78706600     2.28377400    -0.13240600
    18 H                    1.0000     0.71519500    -1.45101100    -0.79024300
- 
+
       Atomic Mass 
       ----------- 
- 
+
       C                 12.000000
       CL                34.968850
       P                 30.973760
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)     976.6110695226
 
@@ -188,14 +190,14 @@ task dft energy
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000132281    -0.0000018897     0.0000245664
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       1.33117
@@ -263,8 +265,8 @@ task dft energy
    63 Torsion                  7    11     5    12        -169.85275
    64 Torsion                  7    11     5    13         -50.84772
    65 Torsion                  7    11     5    14          71.41488
- 
- 
+
+
             XYZ format geometry
             -------------------
     18
@@ -287,7 +289,7 @@ task dft energy
  H                    -2.34563000     2.75644100    -1.80720600
  H                    -2.78706600     2.28377400    -0.13240600
  H                     0.71519500    -1.45101100    -0.79024300
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -354,10 +356,6 @@ task dft energy
 
 
 
-  library name resolved from: environment
-  library file name is: <
- /home/scicons/cascade/apps/nwchem-6.6/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -368,11 +366,11 @@ task dft energy
 
 
   xc_inp: hfexch multiplicative factor not found.
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
                       Basis "ao basis" -> "ao basis" (cartesian)
                       -----
   C (Carbon)
@@ -385,21 +383,21 @@ task dft energy
   1 S  2.92101550E+01  0.232184
   1 S  9.28666300E+00  0.467941
   1 S  3.16392700E+00  0.362312
- 
+
   2 S  7.86827240E+00 -0.119332
   2 S  1.88128850E+00 -0.160854
   2 S  5.44249300E-01  1.143456
- 
+
   3 P  7.86827240E+00  0.068999
   3 P  1.88128850E+00  0.316424
   3 P  5.44249300E-01  0.744308
- 
+
   4 S  1.68714400E-01  1.000000
- 
+
   5 P  1.68714400E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   CL (Chlorine)
   -------------
             Exponent  Coefficients 
@@ -410,74 +408,74 @@ task dft energy
   1 S  2.42145000E+02  0.237452
   1 S  7.73349000E+01  0.483034
   1 S  2.62470000E+01  0.339856
- 
+
   2 S  4.91765000E+02 -0.002297
   2 S  1.16984000E+02 -0.030714
   2 S  3.74153000E+01 -0.112528
   2 S  1.37834000E+01  0.045016
   2 S  5.45215000E+00  0.589353
   2 S  2.22588000E+00  0.465206
- 
+
   3 P  4.91765000E+02  0.003989
   3 P  1.16984000E+02  0.030318
   3 P  3.74153000E+01  0.129880
   3 P  1.37834000E+01  0.327951
   3 P  5.45215000E+00  0.453527
   3 P  2.22588000E+00  0.252154
- 
+
   4 S  3.18649000E+00 -0.251830
   4 S  1.14427000E+00  0.061589
   4 S  4.20377000E-01  1.060180
- 
+
   5 P  3.18649000E+00 -0.014299
   5 P  1.14427000E+00  0.323572
   5 P  4.20377000E-01  0.743507
- 
+
   6 S  1.42657000E-01  1.000000
- 
+
   7 P  1.42657000E-01  1.000000
- 
+
   8 D  7.50000000E-01  1.000000
- 
+
   P (Phosphorous)
   ---------------
             Exponent  Coefficients 
        -------------- ---------------------------------------------------------
   1 S  1.94133000E+04  0.001852
   1 S  2.90942000E+03  0.014206
-  1 S  6.61364000E+02  0.069999
+  1 S  6.61364000E+02  0.070000
   1 S  1.85759000E+02  0.240079
   1 S  5.91943000E+01  0.484762
   1 S  2.00310000E+01  0.335200
- 
+
   2 S  3.39478000E+02 -0.002782
   2 S  8.10101000E+01 -0.036050
   2 S  2.58780000E+01 -0.116631
   2 S  9.45221000E+00  0.096833
   2 S  3.66566000E+00  0.614418
   2 S  1.46746000E+00  0.403798
- 
+
   3 P  3.39478000E+02  0.004565
   3 P  8.10101000E+01  0.033694
   3 P  2.58780000E+01  0.139755
   3 P  9.45221000E+00  0.339362
   3 P  3.66566000E+00  0.450921
   3 P  1.46746000E+00  0.238586
- 
+
   4 S  2.15623000E+00 -0.252923
   4 S  7.48997000E-01  0.032852
   4 S  2.83145000E-01  1.081250
- 
+
   5 P  2.15623000E+00 -0.017765
   5 P  7.48997000E-01  0.274058
   5 P  2.83145000E-01  0.785421
- 
+
   6 S  9.98317000E-02  1.000000
- 
+
   7 P  9.98317000E-02  1.000000
- 
+
   8 D  5.50000000E-01  1.000000
- 
+
   O (Oxygen)
   ----------
             Exponent  Coefficients 
@@ -488,21 +486,21 @@ task dft energy
   1 S  5.29645000E+01  0.232714
   1 S  1.68975700E+01  0.470193
   1 S  5.79963530E+00  0.358521
- 
+
   2 S  1.55396160E+01 -0.110778
   2 S  3.59993360E+00 -0.148026
   2 S  1.01376180E+00  1.130767
- 
+
   3 P  1.55396160E+01  0.070874
   3 P  3.59993360E+00  0.339753
   3 P  1.01376180E+00  0.727159
- 
+
   4 S  2.70005800E-01  1.000000
- 
+
   5 P  2.70005800E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   H (Hydrogen)
   ------------
             Exponent  Coefficients 
@@ -510,9 +508,9 @@ task dft energy
   1 S  1.87311370E+01  0.033495
   1 S  2.82539370E+00  0.234727
   1 S  6.40121700E-01  0.813757
- 
+
   2 S  1.61277800E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -539,7 +537,7 @@ task dft energy
  H                           6-31G*                  2        2   2s
 
 
- 
+
  solvent parameters
  solvname_short: dmso    
  solvname_long:  dimethylsulfoxide                  
@@ -561,32 +559,6 @@ task dft energy
  dielectric constant -eps-     =  46.83
  screen = (eps-1)/(eps    )    =   0.97864
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.850
-    2  6.000  1.850
-    3 17.000  2.380
-    4 17.000  2.380
-    5  6.000  1.850
-    6  6.000  1.850
-    7 15.000  2.120
-    8  8.000  2.294
-    9  8.000  2.294
-   10  8.000  2.294
-   11  8.000  2.294
-   12  1.000  1.200
-   13  1.000  1.200
-   14  1.000  1.200
-   15  1.000  1.200
-   16  1.000  1.200
-   17  1.000  1.200
-   18  1.000  1.200
 
  solvent accessible surface
  --------------------------
@@ -635,6 +607,32 @@ task dft energy
  number of -cosmo- surface points =      784
  molecular surface =    252.947 angstrom**2
  molecular volume  =    180.124 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  1.850
+    2  6.000  1.850
+    3 17.000  2.380
+    4 17.000  2.380
+    5  6.000  1.850
+    6  6.000  1.850
+    7 15.000  2.120
+    8  8.000  2.294
+    9  8.000  2.294
+   10  8.000  2.294
+   11  8.000  2.294
+   12  1.000  1.200
+   13  1.000  1.200
+   14  1.000  1.200
+   15  1.000  1.200
+   16  1.000  1.200
+   17  1.000  1.200
+   18  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -642,7 +640,7 @@ task dft energy
  SMD-CDS SASA (angstrom**2)    =   250.644
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -654,17 +652,17 @@ task dft energy
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:   191
                      number of shells:    86
           Convergence on energy requested:  1.00D-06
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
                      Hartree-Fock (Exact) Exchange  1.000          
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -677,9 +675,9 @@ task dft energy
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
+
 
- 
       Screening Tolerance Information
       -------------------------------
           Density screening/tol_rho:  1.00D-10
@@ -688,12 +686,12 @@ task dft energy
           XC Gaussian exp screening on grid/accXCfunc:  20
           Schwarz screening/accCoul:  1.00D-08
 
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:       -1712.67734559
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -702,54 +700,66 @@ task dft energy
  2-e energy   =    1613.686855
  HOMO         =      -0.213377
  LUMO         =       0.047882
- 
-   Time after variat. SCF:      0.3
-   Time prior to 1st pass:      0.3
+
+   Time after variat. SCF:      2.0
+   Time prior to 1st pass:      2.0
+
+ Integral file          = ./PhoDMSO_SMD_HF.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      0        Max. records in file   = 120035
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 3.717D+06 #integrals = 7.491D+07 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     3  moved=   373  time=   0.1
+
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.10            13097288
-          Stack Space remaining (MW):       13.11            13105692
+           Heap Space remaining (MW):       13.10            13097284
+          Stack Space remaining (MW):       13.11            13105700
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1  -1714.4737921188 -2.69D+03  7.81D-03  1.85D+00     1.0
- d= 0,ls=0.0,diis     2  -1714.6281524853 -1.54D-01  3.41D-03  7.41D-01     1.7
- d= 0,ls=0.0,diis     3  -1714.7029686014 -7.48D-02  8.23D-04  2.10D-02     2.4
- d= 0,ls=0.0,diis     4  -1714.7060226691 -3.05D-03  2.65D-04  2.58D-03     3.1
- d= 0,ls=0.0,diis     5  -1714.7063775567 -3.55D-04  1.05D-04  2.03D-04     3.8
- d= 0,ls=0.0,diis     6  -1714.7064162688 -3.87D-05  5.18D-05  1.99D-05     4.5
+ d= 0,ls=0.0,diis     1  -1714.4737927099 -2.69D+03  7.81D-03  1.85D+00    10.3
+ d= 0,ls=0.0,diis     2  -1714.6281530652 -1.54D-01  3.41D-03  7.41D-01    11.0
+ d= 0,ls=0.0,diis     3  -1714.7029692624 -7.48D-02  8.23D-04  2.10D-02    11.7
+ d= 0,ls=0.0,diis     4  -1714.7060233142 -3.05D-03  2.65D-04  2.58D-03    12.4
+ d= 0,ls=0.0,diis     5  -1714.7063782079 -3.55D-04  1.05D-04  2.03D-04    13.2
   Resetting Diis
- d= 0,ls=0.0,diis     7  -1714.7064231957 -6.93D-06  1.49D-05  2.46D-06     5.2
- d= 0,ls=0.0,diis     8  -1714.7064237484 -5.53D-07  3.55D-06  2.43D-07     6.0
+ d= 0,ls=0.0,diis     6  -1714.7064169246 -3.87D-05  5.18D-05  1.99D-05    13.9
+ d= 0,ls=0.0,diis     7  -1714.7064238521 -6.93D-06  1.14D-05  2.46D-06    14.7
+ d= 0,ls=0.0,diis     8  -1714.7064243008 -4.49D-07  4.56D-06  4.92D-07    15.4
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.09            13094120
-          Stack Space remaining (MW):       13.11            13105692
+           Heap Space remaining (MW):       13.09            13094116
+          Stack Space remaining (MW):       13.11            13105700
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1  -1714.7190481274 -1.26D-02  5.67D-04  3.78D-03     7.9
- d= 0,ls=0.0,diis     2  -1714.7200606382 -1.01D-03  1.71D-04  7.27D-04     9.9
- d= 0,ls=0.0,diis     3  -1714.7202008810 -1.40D-04  9.11D-05  1.67D-04    11.8
- d= 0,ls=0.0,diis     4  -1714.7202434765 -4.26D-05  4.56D-05  2.53D-05    13.8
- d= 0,ls=0.0,diis     5  -1714.7202519697 -8.49D-06  1.42D-05  3.13D-06    15.7
- d= 0,ls=0.0,diis     6  -1714.7202530365 -1.07D-06  6.82D-06  5.00D-07    17.7
- d= 0,ls=0.0,diis     7  -1714.7202532445 -2.08D-07  2.75D-06  6.62D-08    19.6
-
-
-         Total DFT energy =    -1714.720253244539
-      One electron energy =    -4309.268912538219
-           Coulomb energy =     1752.403351828908
-    Exchange-Corr. energy =     -134.037361861252
+ d= 0,ls=0.0,diis     1  -1714.7189429939 -1.25D-02  5.60D-04  3.68D-03    17.3
+ d= 0,ls=0.0,diis     2  -1714.7199290724 -9.86D-04  1.69D-04  7.09D-04    19.2
+ d= 0,ls=0.0,diis     3  -1714.7200647786 -1.36D-04  8.95D-05  1.63D-04    21.0
+ d= 0,ls=0.0,diis     4  -1714.7201059047 -4.11D-05  4.46D-05  2.42D-05    22.8
+ d= 0,ls=0.0,diis     5  -1714.7201140006 -8.10D-06  1.37D-05  2.99D-06    24.5
+ d= 0,ls=0.0,diis     6  -1714.7201150078 -1.01D-06  6.63D-06  4.79D-07    26.3
+ d= 0,ls=0.0,diis     7  -1714.7201152052 -1.97D-07  2.68D-06  6.27D-08    28.0
+
+
+         Total DFT energy =    -1714.720115205225
+      One electron energy =    -4309.287579540165
+           Coulomb energy =     1752.405039323419
+    Exchange-Corr. energy =     -134.037254836519
  Nuclear repulsion energy =      976.611069522588
 
-             COSMO energy =       -0.428400196564
+             COSMO energy =       -0.411389674548
 
  Numeric. integr. density =        0.000000000000
 
-     Total iterative time =     19.3s
+     Total iterative time =     26.0s
 
 
                                 COSMO-SMD solvation results
@@ -757,1848 +767,1848 @@ task dft energy
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =     -1714.706423748354
-         internal energy in solvent <Psi(s)|H|Psi(s)> =     -1714.705058542285
-                               delta internal energy  =         0.001365206069 (    0.86 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =     -1714.720053072361
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.014994530077 (   -9.41 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =     -1714.720253244539
+             internal energy in gas <Psi(g)|H|Psi(g)> =     -1714.706424300830
+         internal energy in solvent <Psi(s)|H|Psi(s)> =     -1714.705101379073
+                               delta internal energy  =         0.001322921756 (    0.83 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =     -1714.719915033047
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.014813653974 (   -9.30 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =     -1714.720115205225
                        G(SMD-CDS) energy contribution =        -0.000200172178 (   -0.13 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.013829496186 (   -8.68 kcal/mol)
- 
+     1 M fixed-concentration free energy of solvation =        -0.013690904395 (   -8.59 kcal/mol)
+
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
+
  Vector    1  Occ=2.000000D+00  E=-1.048534D+02
               MO Center=  3.5D+00, -9.1D-01, -5.4D-01, r^2= 3.1D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     31      0.996117   3 Cl s         
- 
+
  Vector    2  Occ=2.000000D+00  E=-1.048518D+02
               MO Center=  2.4D+00,  1.4D+00,  9.2D-01, r^2= 3.1D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     50      0.996117   4 Cl s         
- 
- Vector    3  Occ=2.000000D+00  E=-8.014979D+01
+
+ Vector    3  Occ=2.000000D+00  E=-8.014996D+01
               MO Center= -1.7D+00, -3.9D-01, -3.7D-01, r^2= 4.1D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     99      0.996428   7 P  s         
- 
- Vector    4  Occ=2.000000D+00  E=-2.064427D+01
+
+ Vector    4  Occ=2.000000D+00  E=-2.064443D+01
               MO Center= -2.2D-01,  1.3D-01,  2.6D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
    118      0.994626   8 O  s         
- 
- Vector    5  Occ=2.000000D+00  E=-2.061930D+01
-              MO Center= -2.7D+00, -6.3D-02,  8.8D-01, r^2= 8.5D-02
+
+ Vector    5  Occ=2.000000D+00  E=-2.061948D+01
+              MO Center= -2.7D+00, -5.3D-02,  8.5D-01, r^2= 1.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   163      0.989193  11 O  s               148     -0.103951  10 O  s         
- 
- Vector    6  Occ=2.000000D+00  E=-2.061924D+01
-              MO Center= -2.1D+00,  7.6D-01, -1.4D+00, r^2= 8.5D-02
+   163      0.983516  11 O  s               148     -0.148336  10 O  s         
+
+ Vector    6  Occ=2.000000D+00  E=-2.061944D+01
+              MO Center= -2.1D+00,  7.5D-01, -1.4D+00, r^2= 1.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   148      0.989191  10 O  s               163      0.103945  11 O  s         
- 
- Vector    7  Occ=2.000000D+00  E=-2.055419D+01
+   148      0.983514  10 O  s               163      0.148330  11 O  s         
+
+ Vector    7  Occ=2.000000D+00  E=-2.055436D+01
               MO Center= -1.6D+00, -1.8D+00, -9.3D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
    133      0.994697   9 O  s         
- 
- Vector    8  Occ=2.000000D+00  E=-1.135846D+01
+
+ Vector    8  Occ=2.000000D+00  E=-1.135865D+01
               MO Center=  2.1D+00, -7.5D-02,  2.1D-02, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.994835   2 C  s                 1      0.042998   1 C  s         
-    17      0.027077   2 C  s         
- 
- Vector    9  Occ=2.000000D+00  E=-1.133922D+01
+    16      0.994842   2 C  s                 1      0.042852   1 C  s         
+    17      0.027075   2 C  s         
+
+ Vector    9  Occ=2.000000D+00  E=-1.133935D+01
               MO Center=  8.9D-01, -5.4D-01, -2.3D-01, r^2= 3.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.994805   1 C  s                16     -0.043636   2 C  s         
-     2      0.026824   1 C  s         
- 
- Vector   10  Occ=2.000000D+00  E=-1.129111D+01
+     1      0.994811   1 C  s                16     -0.043490   2 C  s         
+     2      0.026826   1 C  s         
+
+ Vector   10  Occ=2.000000D+00  E=-1.129136D+01
               MO Center= -2.5D+00, -9.8D-01,  2.0D+00, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     69      0.995818   5 C  s                70      0.027465   5 C  s         
- 
- Vector   11  Occ=2.000000D+00  E=-1.129006D+01
+
+ Vector   11  Occ=2.000000D+00  E=-1.129040D+01
               MO Center= -2.1D+00,  2.1D+00, -9.5D-01, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     84      0.995818   6 C  s                85      0.027468   6 C  s         
- 
- Vector   12  Occ=2.000000D+00  E=-1.058659D+01
+
+ Vector   12  Occ=2.000000D+00  E=-1.058660D+01
               MO Center=  3.5D+00, -9.1D-01, -5.4D-01, r^2= 6.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.030607   3 Cl s                31     -0.286733   3 Cl s         
-    36      0.026037   3 Cl s         
- 
- Vector   13  Occ=2.000000D+00  E=-1.058487D+01
+    32      1.030608   3 Cl s                31     -0.286733   3 Cl s         
+    36      0.026036   3 Cl s         
+
+ Vector   13  Occ=2.000000D+00  E=-1.058484D+01
               MO Center=  2.4D+00,  1.4D+00,  9.2D-01, r^2= 6.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      1.030604   4 Cl s                50     -0.286734   4 Cl s         
-    55      0.026016   4 Cl s         
- 
- Vector   14  Occ=2.000000D+00  E=-8.056078D+00
+    51      1.030605   4 Cl s                50     -0.286734   4 Cl s         
+    55      0.026015   4 Cl s         
+
+ Vector   14  Occ=2.000000D+00  E=-8.056093D+00
               MO Center=  3.5D+00, -9.1D-01, -5.4D-01, r^2= 5.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      0.798197   3 Cl px               34     -0.489441   3 Cl py        
-    35     -0.329758   3 Cl pz        
- 
- Vector   15  Occ=2.000000D+00  E=-8.054364D+00
+    33      0.798254   3 Cl px               34     -0.489386   3 Cl py        
+    35     -0.329703   3 Cl pz        
+
+ Vector   15  Occ=2.000000D+00  E=-8.054334D+00
               MO Center=  2.4D+00,  1.4D+00,  9.2D-01, r^2= 5.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.833543   4 Cl py               54      0.516386   4 Cl pz        
-    52      0.154768   4 Cl px        
- 
- Vector   16  Occ=2.000000D+00  E=-8.052509D+00
+    53      0.833558   4 Cl py               54      0.516332   4 Cl pz        
+    52      0.154861   4 Cl px        
+
+ Vector   16  Occ=2.000000D+00  E=-8.052523D+00
               MO Center=  3.5D+00, -9.1D-01, -5.4D-01, r^2= 5.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.681648   3 Cl py               33      0.590274   3 Cl px        
-    35      0.417214   3 Cl pz        
- 
- Vector   17  Occ=2.000000D+00  E=-8.052347D+00
+    34      0.681788   3 Cl py               33      0.590194   3 Cl px        
+    35      0.417098   3 Cl pz        
+
+ Vector   17  Occ=2.000000D+00  E=-8.052361D+00
               MO Center=  3.5D+00, -9.1D-01, -5.4D-01, r^2= 5.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.839192   3 Cl pz               34     -0.531593   3 Cl py        
- 
- Vector   18  Occ=2.000000D+00  E=-8.050762D+00
+    35      0.839271   3 Cl pz               34     -0.531463   3 Cl py        
+
+ Vector   18  Occ=2.000000D+00  E=-8.050729D+00
               MO Center=  2.4D+00,  1.4D+00,  9.2D-01, r^2= 5.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.980461   4 Cl px               54     -0.118429   4 Cl pz        
-    53     -0.108744   4 Cl py        
- 
- Vector   19  Occ=2.000000D+00  E=-8.050693D+00
+    52      0.980800   4 Cl px               53     -0.113696   4 Cl py        
+    54     -0.110720   4 Cl pz        
+
+ Vector   19  Occ=2.000000D+00  E=-8.050662D+00
               MO Center=  2.4D+00,  1.4D+00,  9.2D-01, r^2= 5.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      0.840280   4 Cl pz               53     -0.528520   4 Cl py        
-    52      0.042873   4 Cl px        
- 
- Vector   20  Occ=2.000000D+00  E=-7.667694D+00
+    54      0.841363   4 Cl pz               53     -0.527452   4 Cl py        
+    52      0.033832   4 Cl px        
+
+ Vector   20  Occ=2.000000D+00  E=-7.667864D+00
               MO Center= -1.7D+00, -3.9D-01, -3.7D-01, r^2= 8.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
    100      1.031248   7 P  s                99     -0.276184   7 P  s         
- 
- Vector   21  Occ=2.000000D+00  E=-5.566287D+00
+
+ Vector   21  Occ=2.000000D+00  E=-5.566455D+00
               MO Center= -1.7D+00, -3.9D-01, -3.7D-01, r^2= 8.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   101      0.902787   7 P  px              103      0.416427   7 P  pz        
-   102     -0.028019   7 P  py        
- 
- Vector   22  Occ=2.000000D+00  E=-5.565974D+00
+   101      0.903101   7 P  px              103      0.415724   7 P  pz        
+   102     -0.028339   7 P  py        
+
+ Vector   22  Occ=2.000000D+00  E=-5.566144D+00
               MO Center= -1.7D+00, -3.9D-01, -3.7D-01, r^2= 8.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   103      0.838255   7 P  pz              101     -0.397803   7 P  px        
-   102     -0.358305   7 P  py        
- 
- Vector   23  Occ=2.000000D+00  E=-5.565087D+00
+   103      0.838425   7 P  pz              101     -0.397225   7 P  px        
+   102     -0.358550   7 P  py        
+
+ Vector   23  Occ=2.000000D+00  E=-5.565257D+00
               MO Center= -1.7D+00, -3.9D-01, -3.7D-01, r^2= 8.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   102      0.927440   7 P  py              103      0.336436   7 P  pz        
-   101     -0.126389   7 P  px        
- 
- Vector   24  Occ=2.000000D+00  E=-1.461232D+00
-              MO Center= -1.1D+00,  4.6D-03, -3.0D-02, r^2= 2.2D+00
+   102      0.927336   7 P  py              103      0.336882   7 P  pz        
+   101     -0.125963   7 P  px        
+
+ Vector   24  Occ=2.000000D+00  E=-1.461412D+00
+              MO Center= -1.1D+00,  4.7D-03, -3.0D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   123      0.347892   8 O  s               119      0.328915   8 O  s         
-   104      0.227098   7 P  s               168      0.197732  11 O  s         
-   164      0.183144  11 O  s               153      0.179554  10 O  s         
-   149      0.177819  10 O  s               118     -0.150574   8 O  s         
-   100     -0.123205   7 P  s                 2      0.093632   1 C  s         
- 
- Vector   25  Occ=2.000000D+00  E=-1.405983D+00
-              MO Center= -1.4D+00,  1.6D-01, -7.2D-02, r^2= 2.8D+00
+   123      0.347825   8 O  s               119      0.328866   8 O  s         
+   104      0.227108   7 P  s               168      0.197735  11 O  s         
+   164      0.183148  11 O  s               153      0.179617  10 O  s         
+   149      0.177885  10 O  s               118     -0.150552   8 O  s         
+   100     -0.123213   7 P  s                 2      0.093610   1 C  s         
+
+ Vector   25  Occ=2.000000D+00  E=-1.406161D+00
+              MO Center= -1.3D+00,  1.6D-01, -7.3D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   119      0.299517   8 O  s               123      0.294787   8 O  s         
-   149     -0.246196  10 O  s               153     -0.242758  10 O  s         
-   168     -0.241552  11 O  s               164     -0.239906  11 O  s         
-   118     -0.133043   8 O  s               148      0.110396  10 O  s         
-   163      0.107962  11 O  s                 2      0.102382   1 C  s         
- 
- Vector   26  Occ=2.000000D+00  E=-1.381715D+00
+   119      0.299555   8 O  s               123      0.294822   8 O  s         
+   149     -0.246279  10 O  s               153     -0.242835  10 O  s         
+   168     -0.241434  11 O  s               164     -0.239784  11 O  s         
+   118     -0.133061   8 O  s               148      0.110432  10 O  s         
+   163      0.107908  11 O  s                 2      0.102383   1 C  s         
+
+ Vector   26  Occ=2.000000D+00  E=-1.381907D+00
               MO Center= -2.3D+00,  3.1D-01, -1.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   149      0.331396  10 O  s               164     -0.330885  11 O  s         
-   153      0.326670  10 O  s               168     -0.319590  11 O  s         
-   148     -0.147816  10 O  s               163      0.146912  11 O  s         
-   107     -0.111233   7 P  pz               70     -0.082679   5 C  s         
-    85      0.078480   6 C  s               103      0.058085   7 P  pz        
- 
- Vector   27  Occ=2.000000D+00  E=-1.311159D+00
+   149      0.331301  10 O  s               164     -0.330969  11 O  s         
+   153      0.326558  10 O  s               168     -0.319665  11 O  s         
+   148     -0.147772  10 O  s               163      0.146949  11 O  s         
+   107     -0.111223   7 P  pz               70     -0.082707   5 C  s         
+    85      0.078486   6 C  s               103      0.058079   7 P  pz        
+
+ Vector   27  Occ=2.000000D+00  E=-1.311328D+00
               MO Center= -1.7D+00, -1.4D+00, -7.8D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   134      0.444798   9 O  s               138      0.422924   9 O  s         
-   133     -0.200603   9 O  s               106     -0.179924   7 P  py        
-   104      0.165403   7 P  s               136      0.092469   9 O  py        
-   102      0.089342   7 P  py              164     -0.089355  11 O  s         
-   149     -0.086368  10 O  s               100     -0.084031   7 P  s         
- 
- Vector   28  Occ=2.000000D+00  E=-1.214030D+00
+   134      0.444800   9 O  s               138      0.422930   9 O  s         
+   133     -0.200604   9 O  s               106     -0.179912   7 P  py        
+   104      0.165419   7 P  s               136      0.092473   9 O  py        
+   102      0.089339   7 P  py              164     -0.089351  11 O  s         
+   149     -0.086316  10 O  s               100     -0.084041   7 P  s         
+
+ Vector   28  Occ=2.000000D+00  E=-1.214069D+00
               MO Center=  2.5D+00,  4.6D-02,  8.5D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.389608   3 Cl s                55      0.372462   4 Cl s         
-    17      0.242241   2 C  s                32     -0.200648   3 Cl s         
-    21      0.193102   2 C  s                51     -0.191643   4 Cl s         
-    40      0.130619   3 Cl s                16     -0.125873   2 C  s         
-    59      0.120508   4 Cl s                 2      0.095213   1 C  s         
- 
- Vector   29  Occ=2.000000D+00  E=-1.114512D+00
+    36      0.389623   3 Cl s                55      0.372269   4 Cl s         
+    17      0.242340   2 C  s                32     -0.200652   3 Cl s         
+    21      0.193167   2 C  s                51     -0.191539   4 Cl s         
+    40      0.130600   3 Cl s                16     -0.125910   2 C  s         
+    59      0.120394   4 Cl s                 2      0.095305   1 C  s         
+
+ Vector   29  Occ=2.000000D+00  E=-1.114505D+00
               MO Center=  2.8D+00,  2.3D-01,  1.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55     -0.516737   4 Cl s                36      0.493902   3 Cl s         
-    51      0.261900   4 Cl s                32     -0.250485   3 Cl s         
-    59     -0.211473   4 Cl s                40      0.204767   3 Cl s         
-    19     -0.117343   2 C  py               20     -0.074996   2 C  pz        
-    50     -0.057492   4 Cl s                31      0.054960   3 Cl s         
- 
- Vector   30  Occ=2.000000D+00  E=-1.018453D+00
+    55     -0.516799   4 Cl s                36      0.493834   3 Cl s         
+    51      0.261923   4 Cl s                32     -0.250445   3 Cl s         
+    59     -0.211424   4 Cl s                40      0.204716   3 Cl s         
+    19     -0.117386   2 C  py               20     -0.075021   2 C  pz        
+    50     -0.057498   4 Cl s                31      0.054952   3 Cl s         
+
+ Vector   30  Occ=2.000000D+00  E=-1.018593D+00
               MO Center=  1.3D+00, -2.1D-01, -3.2D-02, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.296757   1 C  s                36     -0.266228   3 Cl s         
-    55     -0.244691   4 Cl s                18     -0.195834   2 C  px        
-     6      0.169732   1 C  s                21      0.165298   2 C  s         
-   120      0.160470   8 O  px               17      0.158669   2 C  s         
-     1     -0.146234   1 C  s                32      0.132773   3 Cl s         
- 
- Vector   31  Occ=2.000000D+00  E=-9.632266D-01
+     2      0.296722   1 C  s                36     -0.266255   3 Cl s         
+    55     -0.244753   4 Cl s                18     -0.195834   2 C  px        
+     6      0.169906   1 C  s                21      0.165057   2 C  s         
+   120      0.160481   8 O  px               17      0.158510   2 C  s         
+     1     -0.146238   1 C  s                32      0.132786   3 Cl s         
+
+ Vector   31  Occ=2.000000D+00  E=-9.634836D-01
               MO Center= -2.1D+00,  4.2D-01,  2.9D-01, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.231605   5 C  s                85      0.231875   6 C  s         
-    74      0.211984   5 C  s                89      0.208298   6 C  s         
-   104     -0.200438   7 P  s               151      0.173479  10 O  py        
-   167      0.158014  11 O  pz               69     -0.119224   5 C  s         
-    84     -0.119251   6 C  s               155      0.098160  10 O  py        
- 
- Vector   32  Occ=2.000000D+00  E=-9.443214D-01
+    85      0.232337   6 C  s                70      0.231169   5 C  s         
+    74      0.211603   5 C  s                89      0.208784   6 C  s         
+   104     -0.200300   7 P  s               151      0.173653  10 O  py        
+   167      0.157714  11 O  pz               69     -0.119002   5 C  s         
+    84     -0.119489   6 C  s               155      0.098233  10 O  py        
+
+ Vector   32  Occ=2.000000D+00  E=-9.445992D-01
               MO Center= -2.3D+00,  5.7D-01,  3.7D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    85     -0.246720   6 C  s                89     -0.245027   6 C  s         
-    70      0.240754   5 C  s                74      0.235792   5 C  s         
-   153      0.153617  10 O  s               151     -0.148930  10 O  py        
-   167      0.129752  11 O  pz               84      0.127793   6 C  s         
-    69     -0.124726   5 C  s               168     -0.120789  11 O  s         
- 
- Vector   33  Occ=2.000000D+00  E=-8.269416D-01
-              MO Center= -5.2D-01, -8.2D-02,  1.2D-01, r^2= 5.5D+00
+    85     -0.246308   6 C  s                89     -0.244677   6 C  s         
+    70      0.241162   5 C  s                74      0.236200   5 C  s         
+   153      0.153549  10 O  s               151     -0.148522  10 O  py        
+   167      0.130011  11 O  pz               84      0.127580   6 C  s         
+    69     -0.124940   5 C  s               168     -0.120955  11 O  s         
+
+ Vector   33  Occ=2.000000D+00  E=-8.271061D-01
+              MO Center= -5.3D-01, -8.2D-02,  1.2D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   104      0.321158   7 P  s               120     -0.299286   8 O  px        
-     3      0.193222   1 C  px              124     -0.192944   8 O  px        
-   168     -0.160742  11 O  s                21      0.154779   2 C  s         
-    36     -0.152810   3 Cl s                17      0.146411   2 C  s         
-   100     -0.138388   7 P  s                74      0.124279   5 C  s         
- 
- Vector   34  Occ=2.000000D+00  E=-7.828039D-01
+   104      0.321296   7 P  s               120     -0.299210   8 O  px        
+     3      0.193212   1 C  px              124     -0.192874   8 O  px        
+   168     -0.160767  11 O  s                21      0.154611   2 C  s         
+    36     -0.152778   3 Cl s                17      0.146343   2 C  s         
+   100     -0.138458   7 P  s                74      0.124294   5 C  s         
+
+ Vector   34  Occ=2.000000D+00  E=-7.830231D-01
               MO Center=  6.3D-01, -3.3D-01, -1.2D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.205101   1 C  py              121      0.196523   8 O  py        
-   190     -0.192512  18 H  s                55     -0.179553   4 Cl s         
-   123      0.162687   8 O  s                 2     -0.154907   1 C  s         
-    17      0.151626   2 C  s                 6     -0.145799   1 C  s         
-   104     -0.146402   7 P  s               122      0.144037   8 O  pz        
- 
- Vector   35  Occ=2.000000D+00  E=-7.311224D-01
-              MO Center= -1.2D+00,  2.0D-03, -6.8D-02, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   120     -0.251127   8 O  px              105      0.239747   7 P  px        
-   167      0.212468  11 O  pz              151      0.178154  10 O  py        
-   124     -0.161601   8 O  px              152     -0.153111  10 O  pz        
-   104     -0.152346   7 P  s                 4     -0.136016   1 C  py        
-   171      0.134662  11 O  pz               72      0.124677   5 C  py        
- 
- Vector   36  Occ=2.000000D+00  E=-7.140365D-01
-              MO Center= -1.9D+00,  2.0D-01,  5.6D-02, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   107      0.251610   7 P  pz              151      0.187593  10 O  py        
-   167     -0.187383  11 O  pz              165      0.176592  11 O  px        
-   122      0.164666   8 O  pz              150     -0.159991  10 O  px        
-   106     -0.130345   7 P  py              168     -0.119366  11 O  s         
-    88     -0.118473   6 C  pz              121     -0.117768   8 O  py        
- 
- Vector   37  Occ=2.000000D+00  E=-6.839531D-01
-              MO Center=  7.4D-01,  6.1D-02,  1.5D-01, r^2= 6.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    57     -0.228912   4 Cl py               18      0.214685   2 C  px        
-   121     -0.187168   8 O  py                3     -0.185270   1 C  px        
-    38      0.173667   3 Cl py               59     -0.163649   4 Cl s         
-    21      0.159146   2 C  s                58     -0.146311   4 Cl pz        
-    55     -0.143757   4 Cl s               138     -0.141688   9 O  s         
- 
- Vector   38  Occ=2.000000D+00  E=-6.660618D-01
+     4      0.205210   1 C  py              121      0.196507   8 O  py        
+   190     -0.192648  18 H  s                55     -0.179623   4 Cl s         
+   123      0.162794   8 O  s                 2     -0.154714   1 C  s         
+    17      0.151740   2 C  s                 6     -0.145672   1 C  s         
+   104     -0.146149   7 P  s                 3      0.143434   1 C  px        
+
+ Vector   35  Occ=2.000000D+00  E=-7.313144D-01
+              MO Center= -1.2D+00,  3.1D-03, -6.8D-02, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   120     -0.251273   8 O  px              105      0.239681   7 P  px        
+   167      0.212334  11 O  pz              151      0.178411  10 O  py        
+   124     -0.161706   8 O  px              152     -0.153142  10 O  pz        
+   104     -0.152322   7 P  s                 4     -0.135920   1 C  py        
+   171      0.134599  11 O  pz               72      0.124617   5 C  py        
+
+ Vector   36  Occ=2.000000D+00  E=-7.142585D-01
+              MO Center= -1.9D+00,  2.0D-01,  5.7D-02, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   107      0.251531   7 P  pz              151      0.187474  10 O  py        
+   167     -0.187570  11 O  pz              165      0.176535  11 O  px        
+   122      0.164565   8 O  pz              150     -0.160027  10 O  px        
+   106     -0.130304   7 P  py              168     -0.119415  11 O  s         
+    88     -0.118446   6 C  pz              121     -0.117778   8 O  py        
+
+ Vector   37  Occ=2.000000D+00  E=-6.840526D-01
+              MO Center=  7.4D-01,  6.1D-02,  1.5D-01, r^2= 7.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    57     -0.228588   4 Cl py               18      0.214271   2 C  px        
+   121     -0.186933   8 O  py                3     -0.184785   1 C  px        
+    38      0.173395   3 Cl py               59     -0.163513   4 Cl s         
+    21      0.159270   2 C  s                58     -0.146089   4 Cl pz        
+    55     -0.143755   4 Cl s               138     -0.142002   9 O  s         
+
+ Vector   38  Occ=2.000000D+00  E=-6.662707D-01
               MO Center= -1.3D+00,  3.3D-01, -9.6D-02, r^2= 7.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   166      0.239725  11 O  py              150     -0.202055  10 O  px        
-   170      0.176674  11 O  py              152      0.164844  10 O  pz        
-    73      0.161985   5 C  pz               86     -0.158747   6 C  px        
-    18      0.147042   2 C  px              154     -0.145149  10 O  px        
-   138      0.114687   9 O  s                88      0.112589   6 C  pz        
- 
- Vector   39  Occ=2.000000D+00  E=-6.478482D-01
+   166      0.239330  11 O  py              150     -0.202388  10 O  px        
+   170      0.176388  11 O  py              152      0.164442  10 O  pz        
+    73      0.161805   5 C  pz               86     -0.159257   6 C  px        
+    18      0.147379   2 C  px              154     -0.145360  10 O  px        
+   138      0.114103   9 O  s                88      0.112525   6 C  pz        
+
+ Vector   39  Occ=2.000000D+00  E=-6.480639D-01
               MO Center= -1.7D+00,  2.7D-01, -1.9D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   151      0.239185  10 O  py              122     -0.203770   8 O  pz        
-    87     -0.191696   6 C  py              167     -0.177466  11 O  pz        
-   155      0.175282  10 O  py               72     -0.164050   5 C  py        
-   126     -0.152289   8 O  pz              152      0.141064  10 O  pz        
-   136     -0.139151   9 O  py              171     -0.120622  11 O  pz        
- 
- Vector   40  Occ=2.000000D+00  E=-6.417171D-01
-              MO Center= -1.5D+00,  5.1D-02,  6.4D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   165      0.270675  11 O  px               71      0.233993   5 C  px        
-   150      0.189995  10 O  px              169      0.187591  11 O  px        
-    86      0.149513   6 C  px              120      0.145325   8 O  px        
-   182      0.133959  14 H  s               154      0.129374  10 O  px        
-    57     -0.128527   4 Cl py              123     -0.122866   8 O  s         
- 
- Vector   41  Occ=2.000000D+00  E=-6.191275D-01
-              MO Center= -1.3D-01,  3.9D-02, -1.6D-01, r^2= 7.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   122      0.257584   8 O  pz              126      0.187238   8 O  pz        
-    37     -0.183325   3 Cl px               86      0.165471   6 C  px        
-     4     -0.162127   1 C  py               18      0.158660   2 C  px        
-   136     -0.147333   9 O  py              151     -0.133531  10 O  py        
-   104     -0.132377   7 P  s                39      0.125858   3 Cl pz        
- 
- Vector   42  Occ=2.000000D+00  E=-6.125895D-01
-              MO Center= -1.2D+00,  4.4D-01, -2.4D-01, r^2= 6.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   152      0.233394  10 O  pz               88      0.177332   6 C  pz        
-   167      0.176852  11 O  pz              121     -0.175600   8 O  py        
-   156      0.172826  10 O  pz               87     -0.157569   6 C  py        
-   166     -0.151151  11 O  py               73     -0.140281   5 C  pz        
-   186     -0.134540  16 H  s               125     -0.128859   8 O  py        
- 
- Vector   43  Occ=2.000000D+00  E=-6.059061D-01
+   151      0.239252  10 O  py              122     -0.203650   8 O  pz        
+    87     -0.191885   6 C  py              167     -0.177421  11 O  pz        
+   155      0.175291  10 O  py               72     -0.163937   5 C  py        
+   126     -0.152160   8 O  pz              152      0.141275  10 O  pz        
+   136     -0.139102   9 O  py              171     -0.120582  11 O  pz        
+
+ Vector   40  Occ=2.000000D+00  E=-6.419022D-01
+              MO Center= -1.5D+00,  5.0D-02,  6.4D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   165      0.270680  11 O  px               71      0.234220   5 C  px        
+   150      0.189686  10 O  px              169      0.187567  11 O  px        
+    86      0.149556   6 C  px              120      0.145537   8 O  px        
+   182      0.134116  14 H  s                57     -0.128520   4 Cl py        
+   154      0.129123  10 O  px              123     -0.122763   8 O  s         
+
+ Vector   41  Occ=2.000000D+00  E=-6.193060D-01
+              MO Center= -1.4D-01,  3.8D-02, -1.6D-01, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   122      0.258533   8 O  pz              126      0.187902   8 O  pz        
+    37     -0.182713   3 Cl px               86      0.165148   6 C  px        
+     4     -0.162490   1 C  py               18      0.158346   2 C  px        
+   136     -0.147204   9 O  py              151     -0.133473  10 O  py        
+   104     -0.132362   7 P  s                39      0.125711   3 Cl pz        
+
+ Vector   42  Occ=2.000000D+00  E=-6.127926D-01
+              MO Center= -1.3D+00,  4.4D-01, -2.4D-01, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   152      0.233385  10 O  pz               88      0.177776   6 C  pz        
+   167      0.177793  11 O  pz              121     -0.175008   8 O  py        
+   156      0.172805  10 O  pz               87     -0.157778   6 C  py        
+   166     -0.151716  11 O  py               73     -0.140957   5 C  pz        
+   186     -0.134630  16 H  s               125     -0.128437   8 O  py        
+
+ Vector   43  Occ=2.000000D+00  E=-6.061320D-01
               MO Center= -1.6D+00,  1.5D-01,  5.2D-01, r^2= 6.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.209877   5 C  pz              166      0.186028  11 O  py        
-    86      0.164960   6 C  px              122      0.161582   8 O  pz        
-   167     -0.161703  11 O  pz              121     -0.151531   8 O  py        
-   150      0.150702  10 O  px              178      0.145156  12 H  s         
-   170      0.139559  11 O  py              165     -0.137852  11 O  px        
- 
- Vector   44  Occ=2.000000D+00  E=-5.852417D-01
+    73      0.209303   5 C  pz              166      0.185179  11 O  py        
+    86      0.164942   6 C  px              122      0.162382   8 O  pz        
+   167     -0.160683  11 O  pz              121     -0.152659   8 O  py        
+   150      0.150484  10 O  px              178      0.145220  12 H  s         
+   170      0.138927  11 O  py              165     -0.137958  11 O  px        
+
+ Vector   44  Occ=2.000000D+00  E=-5.853555D-01
               MO Center=  5.0D-01, -4.0D-01, -1.5D-01, r^2= 8.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.282990   3 Cl px              136     -0.246624   9 O  py        
-    57     -0.245264   4 Cl py              106      0.192293   7 P  py        
-    19      0.157893   2 C  py              140     -0.145008   9 O  py        
-   138      0.143077   9 O  s               120     -0.138285   8 O  px        
-    20      0.137275   2 C  pz               40      0.135227   3 Cl s         
- 
- Vector   45  Occ=2.000000D+00  E=-5.576334D-01
-              MO Center=  6.8D-01, -1.5D-01, -3.2D-02, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    58      0.270827   4 Cl pz              122     -0.234878   8 O  pz        
-    19     -0.184102   2 C  py               39      0.177832   3 Cl pz        
-   126     -0.177287   8 O  pz              121     -0.173486   8 O  py        
-    23     -0.153602   2 C  py                4      0.152742   1 C  py        
-     5      0.152527   1 C  pz              190     -0.147589  18 H  s         
- 
- Vector   46  Occ=2.000000D+00  E=-5.484813D-01
-              MO Center=  1.3D+00, -5.4D-02,  1.2D-02, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   121      0.314596   8 O  py               39      0.287654   3 Cl pz        
-    57     -0.245889   4 Cl py              125      0.242099   8 O  py        
-    58      0.195089   4 Cl pz               20      0.184662   2 C  pz        
-    38     -0.149336   3 Cl py               43      0.141359   3 Cl pz        
-    24      0.139512   2 C  pz              136      0.130610   9 O  py        
- 
- Vector   47  Occ=2.000000D+00  E=-5.343655D-01
+    37      0.283364   3 Cl px               57     -0.245394   4 Cl py        
+   136     -0.246380   9 O  py              106      0.192205   7 P  py        
+    19      0.158020   2 C  py              140     -0.144835   9 O  py        
+   138      0.142961   9 O  s               120     -0.138259   8 O  px        
+    20      0.137540   2 C  pz               40      0.135497   3 Cl s         
+
+ Vector   45  Occ=2.000000D+00  E=-5.577781D-01
+              MO Center=  6.7D-01, -1.5D-01, -3.3D-02, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58      0.269510   4 Cl pz              122     -0.233736   8 O  pz        
+    19     -0.184177   2 C  py               39      0.175897   3 Cl pz        
+   121     -0.175663   8 O  py              126     -0.176400   8 O  pz        
+     4      0.153277   1 C  py               23     -0.153763   2 C  py        
+     5      0.152936   1 C  pz              190     -0.148179  18 H  s         
+
+ Vector   46  Occ=2.000000D+00  E=-5.485717D-01
+              MO Center=  1.3D+00, -5.0D-02,  1.3D-02, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   121      0.313103   8 O  py               39      0.288884   3 Cl pz        
+    57     -0.245593   4 Cl py              125      0.241030   8 O  py        
+    58      0.196822   4 Cl pz               20      0.185263   2 C  pz        
+    38     -0.150259   3 Cl py               43      0.141859   3 Cl pz        
+    24      0.139822   2 C  pz              136      0.129633   9 O  py        
+
+ Vector   47  Occ=2.000000D+00  E=-5.345949D-01
               MO Center= -2.3D+00, -3.5D-01,  5.6D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   166     -0.229837  11 O  py               72      0.222060   5 C  py        
-   152      0.190503  10 O  pz              136     -0.181948   9 O  py        
-   170     -0.180870  11 O  py               71     -0.171924   5 C  px        
-   165      0.169127  11 O  px               88     -0.152489   6 C  pz        
-   156      0.148398  10 O  pz              178      0.148737  12 H  s         
- 
- Vector   48  Occ=2.000000D+00  E=-5.192272D-01
-              MO Center= -1.8D+00,  8.7D-01, -7.0D-01, r^2= 5.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   152      0.312029  10 O  pz               88     -0.262888   6 C  pz        
-   156      0.241368  10 O  pz              107     -0.168001   7 P  pz        
-   186      0.165587  16 H  s               122      0.159664   8 O  pz        
-   150      0.155276  10 O  px              153     -0.143281  10 O  s         
-    92     -0.129512   6 C  pz              184     -0.127197  15 H  s         
- 
- Vector   49  Occ=2.000000D+00  E=-5.037098D-01
-              MO Center= -1.9D+00, -2.0D-01,  6.6D-01, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   165      0.342438  11 O  px              169      0.279523  11 O  px        
-    71     -0.235641   5 C  px              150      0.177059  10 O  px        
-   182     -0.162207  14 H  s               135      0.158835   9 O  px        
-   154      0.138111  10 O  px              183     -0.137583  14 H  s         
-    86     -0.129836   6 C  px               75     -0.129008   5 C  px        
- 
- Vector   50  Occ=2.000000D+00  E=-4.949206D-01
-              MO Center=  2.2D+00,  2.1D-02,  9.3D-02, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.455962   4 Cl px               37      0.369414   3 Cl px        
-    38      0.247497   3 Cl py               60      0.244057   4 Cl px        
-     6      0.204384   1 C  s                41      0.188441   3 Cl px        
-   135     -0.177977   9 O  px               52     -0.175497   4 Cl px        
-    33     -0.141935   3 Cl px               42      0.139327   3 Cl py        
- 
- Vector   51  Occ=2.000000D+00  E=-4.890010D-01
-              MO Center= -1.8D+00,  3.0D-01, -4.9D-01, r^2= 5.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   150      0.327356  10 O  px              154      0.276055  10 O  px        
-   137     -0.201053   9 O  pz               86     -0.186099   6 C  px        
-   135     -0.175299   9 O  px              166     -0.170454  11 O  py        
-   141     -0.151795   9 O  pz              139     -0.144350   9 O  px        
-   170     -0.144783  11 O  py              167     -0.142457  11 O  pz        
- 
- Vector   52  Occ=2.000000D+00  E=-4.869015D-01
-              MO Center= -1.7D+00, -8.7D-01, -6.5D-01, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   137      0.424920   9 O  pz              141      0.334019   9 O  pz        
-   150      0.208642  10 O  px              154      0.176100  10 O  px        
-   136     -0.174104   9 O  py              135      0.148726   9 O  px        
-   116     -0.142871   7 P  dyz             165     -0.138325  11 O  px        
-   140     -0.135332   9 O  py               86     -0.126538   6 C  px        
- 
- Vector   53  Occ=2.000000D+00  E=-4.806505D-01
-              MO Center=  2.9D+00,  3.1D-01,  2.3D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    58     -0.458612   4 Cl pz               39      0.420309   3 Cl pz        
-    57      0.280623   4 Cl py               38     -0.275034   3 Cl py        
-    62     -0.254153   4 Cl pz               43      0.234291   3 Cl pz        
-    54      0.176263   4 Cl pz               35     -0.161427   3 Cl pz        
-    61      0.156860   4 Cl py               42     -0.153358   3 Cl py        
- 
- Vector   54  Occ=2.000000D+00  E=-4.795948D-01
+   166     -0.230022  11 O  py               72      0.221917   5 C  py        
+   152      0.190899  10 O  pz              136     -0.182222   9 O  py        
+   170     -0.181021  11 O  py               71     -0.171812   5 C  px        
+   165      0.169148  11 O  px               88     -0.152519   6 C  pz        
+   156      0.148675  10 O  pz              178      0.148576  12 H  s         
+
+ Vector   48  Occ=2.000000D+00  E=-5.194617D-01
+              MO Center= -1.8D+00,  8.7D-01, -6.9D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   152      0.312119  10 O  pz               88     -0.262585   6 C  pz        
+   156      0.241395  10 O  pz              107     -0.168049   7 P  pz        
+   186      0.165373  16 H  s               122      0.160106   8 O  pz        
+   150      0.155357  10 O  px              153     -0.143196  10 O  s         
+    92     -0.129312   6 C  pz              184     -0.126999  15 H  s         
+
+ Vector   49  Occ=2.000000D+00  E=-5.038955D-01
+              MO Center= -1.9D+00, -1.9D-01,  6.6D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   165      0.342493  11 O  px              169      0.279538  11 O  px        
+    71     -0.235584   5 C  px              150      0.178164  10 O  px        
+   182     -0.162067  14 H  s               135      0.158764   9 O  px        
+   154      0.139019  10 O  px              183     -0.137328  14 H  s         
+    86     -0.130300   6 C  px               75     -0.129021   5 C  px        
+
+ Vector   50  Occ=2.000000D+00  E=-4.949319D-01
+              MO Center=  2.2D+00,  1.7D-02,  8.8D-02, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    56      0.455120   4 Cl px               37      0.369007   3 Cl px        
+    38      0.247798   3 Cl py               60      0.243478   4 Cl px        
+     6      0.205060   1 C  s                41      0.188232   3 Cl px        
+   135     -0.180088   9 O  px               52     -0.175170   4 Cl px        
+    33     -0.141780   3 Cl px               42      0.139409   3 Cl py        
+
+ Vector   51  Occ=2.000000D+00  E=-4.892143D-01
+              MO Center= -1.8D+00,  3.2D-01, -4.8D-01, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   150      0.330457  10 O  px              154      0.278644  10 O  px        
+   137     -0.193668   9 O  pz               86     -0.187750   6 C  px        
+   135     -0.171775   9 O  px              166     -0.171673  11 O  py        
+   141     -0.145956   9 O  pz              170     -0.145869  11 O  py        
+   167     -0.143540  11 O  pz              188      0.143278  17 H  s         
+
+ Vector   52  Occ=2.000000D+00  E=-4.870793D-01
+              MO Center= -1.7D+00, -9.0D-01, -6.6D-01, r^2= 3.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   137      0.428580   9 O  pz              141      0.336759   9 O  pz        
+   150      0.203124  10 O  px              136     -0.174315   9 O  py        
+   154      0.171451  10 O  px              135      0.150923   9 O  px        
+   116     -0.143093   7 P  dyz             165     -0.137021  11 O  px        
+   140     -0.135556   9 O  py              169     -0.125212  11 O  px        
+
+ Vector   53  Occ=2.000000D+00  E=-4.806176D-01
+              MO Center=  2.9D+00,  3.1D-01,  2.2D-01, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    58     -0.458815   4 Cl pz               39      0.419749   3 Cl pz        
+    57      0.280152   4 Cl py               38     -0.275842   3 Cl py        
+    62     -0.254178   4 Cl pz               43      0.233957   3 Cl pz        
+    54      0.176340   4 Cl pz               35     -0.161208   3 Cl pz        
+    61      0.156664   4 Cl py               42     -0.153804   3 Cl py        
+
+ Vector   54  Occ=2.000000D+00  E=-4.797720D-01
               MO Center= -1.5D+00, -1.1D+00, -2.1D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   135      0.411442   9 O  px              139      0.331221   9 O  px        
-   166     -0.259901  11 O  py              170     -0.211294  11 O  py        
-   137     -0.200467   9 O  pz              167     -0.160377  11 O  pz        
-   141     -0.153867   9 O  pz              171     -0.134890  11 O  pz        
-    38      0.107858   3 Cl py               37      0.101883   3 Cl px        
- 
- Vector   55  Occ=2.000000D+00  E=-4.600242D-01
+   135      0.411205   9 O  px              139      0.331042   9 O  px        
+   166     -0.259549  11 O  py              170     -0.211012  11 O  py        
+   137     -0.200071   9 O  pz              167     -0.160235  11 O  pz        
+   141     -0.153569   9 O  pz              171     -0.134780  11 O  pz        
+    38      0.105587   3 Cl py               37      0.102965   3 Cl px        
+
+ Vector   55  Occ=2.000000D+00  E=-4.599880D-01
               MO Center=  2.7D+00,  2.9D-01,  2.3D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.515108   4 Cl px               38     -0.403629   3 Cl py        
-    60      0.290120   4 Cl px               39     -0.246201   3 Cl pz        
-    42     -0.219546   3 Cl py               52     -0.196932   4 Cl px        
-    57     -0.176124   4 Cl py               37     -0.171346   3 Cl px        
-    34      0.154287   3 Cl py               43     -0.133260   3 Cl pz        
- 
- Vector   56  Occ=2.000000D+00  E=-3.579828D-01
+    56      0.515611   4 Cl px               38     -0.403606   3 Cl py        
+    60      0.290292   4 Cl px               39     -0.245983   3 Cl pz        
+    42     -0.219490   3 Cl py               52     -0.197119   4 Cl px        
+    57     -0.176037   4 Cl py               37     -0.171029   3 Cl px        
+    34      0.154274   3 Cl py               43     -0.133101   3 Cl pz        
+
+ Vector   56  Occ=2.000000D+00  E=-3.580997D-01
               MO Center=  1.8D+00, -1.1D-01,  4.7D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.297995   2 C  pz                5      0.271958   1 C  pz        
-    39     -0.263991   3 Cl pz               24      0.250882   2 C  pz        
-    58     -0.250728   4 Cl pz                9      0.206032   1 C  pz        
-    19     -0.185388   2 C  py               43     -0.185341   3 Cl pz        
-    62     -0.184946   4 Cl pz              122     -0.180469   8 O  pz        
- 
- Vector   57  Occ=0.000000D+00  E= 1.512329D-01
+    20      0.297721   2 C  pz                5      0.272121   1 C  pz        
+    39     -0.264034   3 Cl pz               24      0.250392   2 C  pz        
+    58     -0.250824   4 Cl pz                9      0.206428   1 C  pz        
+    19     -0.185214   2 C  py               43     -0.185258   3 Cl pz        
+    62     -0.184924   4 Cl pz              122     -0.180537   8 O  pz        
+
+ Vector   57  Occ=0.000000D+00  E= 1.509878D-01
               MO Center=  1.4D+00, -3.0D-01, -1.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.619971   1 C  pz               24     -0.619327   2 C  pz        
-     8     -0.400078   1 C  py               23      0.363571   2 C  py        
-     5      0.339466   1 C  pz               20     -0.321746   2 C  pz        
-   126     -0.221403   8 O  pz                4     -0.217845   1 C  py        
-    19      0.194205   2 C  py               43      0.170348   3 Cl pz        
- 
- Vector   58  Occ=0.000000D+00  E= 1.664328D-01
-              MO Center=  2.8D+00,  4.9D-02,  7.7D-02, r^2= 4.2D+00
+     9      0.619775   1 C  pz               24     -0.619553   2 C  pz        
+     8     -0.400366   1 C  py               23      0.363639   2 C  py        
+     5      0.339023   1 C  pz               20     -0.321980   2 C  pz        
+   126     -0.221578   8 O  pz                4     -0.217701   1 C  py        
+    19      0.194294   2 C  py               43      0.170367   3 Cl pz        
+
+ Vector   58  Occ=0.000000D+00  E= 1.664448D-01
+              MO Center=  2.8D+00,  4.7D-02,  7.6D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.491486   2 C  s                22      0.799220   2 C  px        
-    40     -0.677363   3 Cl s                41      0.659136   3 Cl px        
-    61      0.635597   4 Cl py               59     -0.554622   4 Cl s         
-    42     -0.504022   3 Cl py               62      0.397418   4 Cl pz        
-    43     -0.335237   3 Cl pz               18      0.266008   2 C  px        
- 
- Vector   59  Occ=0.000000D+00  E= 1.871777D-01
+    21      1.491349   2 C  s                22      0.798741   2 C  px        
+    40     -0.677537   3 Cl s                41      0.659441   3 Cl px        
+    61      0.634814   4 Cl py               59     -0.553913   4 Cl s         
+    42     -0.503913   3 Cl py               62      0.396838   4 Cl pz        
+    43     -0.335266   3 Cl pz               18      0.266066   2 C  px        
+
+ Vector   59  Occ=0.000000D+00  E= 1.870118D-01
               MO Center=  1.3D-01, -8.5D-02, -1.1D-02, r^2= 8.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   108      1.055449   7 P  s               123     -0.590409   8 O  s         
-    23      0.556875   2 C  py              153     -0.497747  10 O  s         
-    61      0.492441   4 Cl py              138     -0.485749   9 O  s         
-    59     -0.433528   4 Cl s               168     -0.428039  11 O  s         
-   191      0.425333  18 H  s                41     -0.332761   3 Cl px        
- 
- Vector   60  Occ=0.000000D+00  E= 2.187076D-01
+   108      1.056091   7 P  s               123     -0.591181   8 O  s         
+    23      0.555367   2 C  py              153     -0.498144  10 O  s         
+    61      0.492086   4 Cl py              138     -0.486503   9 O  s         
+    59     -0.432954   4 Cl s               168     -0.427745  11 O  s         
+   191      0.427290  18 H  s                41     -0.330465   3 Cl px        
+
+ Vector   60  Occ=0.000000D+00  E= 2.186215D-01
               MO Center= -4.8D-01, -1.1D-01, -2.1D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.878975   7 P  s                23     -0.691278   2 C  py        
-   153     -0.671029  10 O  s                59      0.523174   4 Cl s         
-    41      0.511497   3 Cl px               61     -0.501356   4 Cl py        
-   168     -0.496812  11 O  s               138     -0.484036   9 O  s         
-    40     -0.477420   3 Cl s                24     -0.465437   2 C  pz        
- 
- Vector   61  Occ=0.000000D+00  E= 2.454960D-01
-              MO Center= -1.2D+00,  3.2D-03,  4.5D-01, r^2= 8.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    74      1.113578   5 C  s                89      1.057012   6 C  s         
-   179     -0.743415  12 H  s               123      0.664257   8 O  s         
-   185     -0.663090  15 H  s               183     -0.630072  14 H  s         
-   109     -0.589701   7 P  px                6     -0.560000   1 C  s         
-   111     -0.442027   7 P  pz              187     -0.408441  16 H  s         
- 
- Vector   62  Occ=0.000000D+00  E= 2.513394D-01
-              MO Center= -2.1D+00,  2.7D-01,  1.7D-01, r^2= 8.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    89     -1.309476   6 C  s                74      1.199477   5 C  s         
-   187      0.793218  16 H  s               110      0.760369   7 P  py        
-   168     -0.671166  11 O  s               179     -0.606098  12 H  s         
-   189      0.599386  17 H  s               181     -0.573540  13 H  s         
-   138      0.565239   9 O  s               185      0.389277  15 H  s         
- 
- Vector   63  Occ=0.000000D+00  E= 2.550726D-01
-              MO Center= -1.6D+00, -8.9D-03, -3.4D-01, r^2= 5.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   111     -0.675806   7 P  pz              153     -0.679068  10 O  s         
-   109      0.668504   7 P  px              168      0.668990  11 O  s         
-   189     -0.432541  17 H  s                90     -0.423408   6 C  px        
-   185      0.409518  15 H  s               179     -0.386319  12 H  s         
-   123     -0.383364   8 O  s                74      0.350050   5 C  s         
- 
- Vector   64  Occ=0.000000D+00  E= 2.884694D-01
-              MO Center= -1.3D+00,  4.6D-02,  7.1D-01, r^2= 8.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   183     -1.267525  14 H  s                74      1.252653   5 C  s         
-    89     -1.185203   6 C  s               185      0.862641  15 H  s         
-   189      0.730487  17 H  s               191      0.693169  18 H  s         
-    75      0.652295   5 C  px                6     -0.618938   1 C  s         
-   181     -0.590389  13 H  s               153      0.432292  10 O  s         
- 
- Vector   65  Occ=0.000000D+00  E= 2.964874D-01
-              MO Center= -1.8D+00, -4.1D-02,  6.1D-01, r^2= 8.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    89      1.518449   6 C  s                74      1.362898   5 C  s         
-   181     -1.033099  13 H  s               185     -0.824795  15 H  s         
-   189     -0.741767  17 H  s               168     -0.604680  11 O  s         
-   183     -0.564449  14 H  s                77     -0.555022   5 C  pz        
-   187     -0.468543  16 H  s               109      0.366542   7 P  px        
- 
- Vector   66  Occ=0.000000D+00  E= 3.141270D-01
-              MO Center= -2.2D+00,  1.3D+00, -2.2D-01, r^2= 9.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   187      1.508653  16 H  s               179      1.112742  12 H  s         
-    91     -0.833565   6 C  py               92      0.706776   6 C  pz        
-    75      0.668766   5 C  px              185     -0.570150  15 H  s         
-     6     -0.411638   1 C  s                90      0.408936   6 C  px        
-   191      0.368677  18 H  s               168      0.364630  11 O  s         
- 
- Vector   67  Occ=0.000000D+00  E= 3.176789D-01
-              MO Center= -1.6D+00,  7.7D-02,  2.3D-01, r^2= 1.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   179      1.232740  12 H  s               191     -1.084442  18 H  s         
-   187     -0.970402  16 H  s                92     -0.872423   6 C  pz        
-    75      0.673554   5 C  px              189      0.669694  17 H  s         
-     6      0.625945   1 C  s                 8     -0.566518   1 C  py        
-     7     -0.441362   1 C  px              153     -0.401916  10 O  s         
- 
- Vector   68  Occ=0.000000D+00  E= 3.273752D-01
-              MO Center= -1.2D+00, -7.5D-01,  7.2D-01, r^2= 8.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   183      1.256402  14 H  s               191      1.208825  18 H  s         
-   181     -0.953409  13 H  s                 6     -0.758852   1 C  s         
-   189      0.667781  17 H  s                77     -0.657318   5 C  pz        
-    76     -0.608498   5 C  py              187     -0.578206  16 H  s         
-    75     -0.529996   5 C  px               92     -0.528631   6 C  pz        
- 
- Vector   69  Occ=0.000000D+00  E= 3.463023D-01
-              MO Center= -1.8D+00,  1.3D+00,  1.3D-02, r^2= 6.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   189     -1.393619  17 H  s               185      1.335105  15 H  s         
-    90     -1.212060   6 C  px               77     -0.537626   5 C  pz        
-   191      0.537355  18 H  s               179      0.489355  12 H  s         
-   168     -0.418866  11 O  s               108     -0.374052   7 P  s         
-    21     -0.289867   2 C  s                86     -0.284748   6 C  px        
- 
- Vector   70  Occ=0.000000D+00  E= 3.533224D-01
+   108      0.877365   7 P  s                23     -0.691551   2 C  py        
+   153     -0.670609  10 O  s                59      0.523552   4 Cl s         
+    41      0.511791   3 Cl px               61     -0.501771   4 Cl py        
+   168     -0.496173  11 O  s               138     -0.483019   9 O  s         
+    40     -0.477628   3 Cl s                24     -0.465564   2 C  pz        
+
+ Vector   61  Occ=0.000000D+00  E= 2.452801D-01
+              MO Center= -1.2D+00,  1.6D-02,  4.4D-01, r^2= 8.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    74      1.105277   5 C  s                89      1.069569   6 C  s         
+   179     -0.739925  12 H  s               185     -0.668319  15 H  s         
+   123      0.664725   8 O  s               183     -0.626806  14 H  s         
+   109     -0.586533   7 P  px                6     -0.563584   1 C  s         
+   111     -0.442761   7 P  pz              187     -0.414611  16 H  s         
+
+ Vector   62  Occ=0.000000D+00  E= 2.510322D-01
+              MO Center= -2.1D+00,  2.6D-01,  1.8D-01, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89     -1.300219   6 C  s                74      1.210330   5 C  s         
+   187      0.788915  16 H  s               110      0.761563   7 P  py        
+   168     -0.665364  11 O  s               179     -0.614806  12 H  s         
+   189      0.594782  17 H  s               181     -0.576862  13 H  s         
+   138      0.564089   9 O  s               185      0.388190  15 H  s         
+
+ Vector   63  Occ=0.000000D+00  E= 2.548091D-01
+              MO Center= -1.6D+00, -6.2D-03, -3.4D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   111     -0.676557   7 P  pz              153     -0.677122  10 O  s         
+   168      0.674258  11 O  s               109      0.670762   7 P  px        
+   189     -0.437922  17 H  s                90     -0.425267   6 C  px        
+   185      0.407791  15 H  s               123     -0.381744   8 O  s         
+   179     -0.381616  12 H  s                74      0.340551   5 C  s         
+
+ Vector   64  Occ=0.000000D+00  E= 2.881892D-01
+              MO Center= -1.3D+00,  6.4D-02,  6.9D-01, r^2= 8.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183     -1.257798  14 H  s                74      1.239579   5 C  s         
+    89     -1.199297   6 C  s               185      0.870589  15 H  s         
+   189      0.737594  17 H  s               191      0.702643  18 H  s         
+    75      0.647025   5 C  px                6     -0.625659   1 C  s         
+   181     -0.582369  13 H  s               153      0.432837  10 O  s         
+
+ Vector   65  Occ=0.000000D+00  E= 2.962183D-01
+              MO Center= -1.8D+00, -6.6D-02,  6.3D-01, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89      1.504460   6 C  s                74      1.374271   5 C  s         
+   181     -1.040850  13 H  s               185     -0.815052  15 H  s         
+   189     -0.733248  17 H  s               168     -0.603829  11 O  s         
+   183     -0.575840  14 H  s                77     -0.554952   5 C  pz        
+   187     -0.469346  16 H  s               109      0.368903   7 P  px        
+
+ Vector   66  Occ=0.000000D+00  E= 3.138309D-01
+              MO Center= -2.2D+00,  1.3D+00, -2.6D-01, r^2= 9.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   187      1.519061  16 H  s               179      1.097878  12 H  s         
+    91     -0.833004   6 C  py               92      0.715903   6 C  pz        
+    75      0.659353   5 C  px              185     -0.572788  15 H  s         
+     6     -0.421920   1 C  s                90      0.409507   6 C  px        
+   191      0.386453  18 H  s               168      0.362838  11 O  s         
+
+ Vector   67  Occ=0.000000D+00  E= 3.173341D-01
+              MO Center= -1.6D+00,  5.4D-02,  2.6D-01, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   179      1.243758  12 H  s               191     -1.085127  18 H  s         
+   187     -0.948456  16 H  s                92     -0.862133   6 C  pz        
+    75      0.685094   5 C  px              189      0.667245  17 H  s         
+     6      0.623262   1 C  s                 8     -0.568749   1 C  py        
+     7     -0.438981   1 C  px              153     -0.404478  10 O  s         
+
+ Vector   68  Occ=0.000000D+00  E= 3.270605D-01
+              MO Center= -1.2D+00, -7.4D-01,  7.2D-01, r^2= 9.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      1.259295  14 H  s               191      1.201505  18 H  s         
+   181     -0.951435  13 H  s                 6     -0.752612   1 C  s         
+   189      0.670305  17 H  s                77     -0.658955   5 C  pz        
+    76     -0.608480   5 C  py              187     -0.586779  16 H  s         
+    92     -0.534100   6 C  pz               75     -0.529714   5 C  px        
+
+ Vector   69  Occ=0.000000D+00  E= 3.459592D-01
+              MO Center= -1.8D+00,  1.3D+00,  8.6D-03, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   189     -1.394407  17 H  s               185      1.337230  15 H  s         
+    90     -1.213495   6 C  px               77     -0.535783   5 C  pz        
+   191      0.535766  18 H  s               179      0.488514  12 H  s         
+   168     -0.418213  11 O  s               108     -0.374321   7 P  s         
+    21     -0.289078   2 C  s                86     -0.285179   6 C  px        
+
+ Vector   70  Occ=0.000000D+00  E= 3.530835D-01
               MO Center= -2.1D+00, -5.8D-01,  8.6D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   181      1.193885  13 H  s                76      1.037661   5 C  py        
-   109      0.564905   7 P  px              185     -0.554424  15 H  s         
-   171     -0.541555  11 O  pz              183     -0.517221  14 H  s         
-   110      0.496475   7 P  py              111     -0.475882   7 P  pz        
-   179      0.451408  12 H  s                77     -0.420373   5 C  pz        
- 
- Vector   71  Occ=0.000000D+00  E= 3.660195D-01
+   181      1.190894  13 H  s                76      1.037138   5 C  py        
+   109      0.561812   7 P  px              185     -0.549002  15 H  s         
+   171     -0.542302  11 O  pz              183     -0.517496  14 H  s         
+   110      0.497982   7 P  py              111     -0.479316   7 P  pz        
+   179      0.455520  12 H  s                77     -0.424257   5 C  pz        
+
+ Vector   71  Occ=0.000000D+00  E= 3.657888D-01
               MO Center= -1.9D+00,  5.0D-01, -5.4D-01, r^2= 7.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   111      0.913303   7 P  pz               91     -0.826988   6 C  py        
-    92     -0.730396   6 C  pz               89      0.726512   6 C  s         
-   181      0.727445  13 H  s               155     -0.723380  10 O  py        
-     7      0.719417   1 C  px               21     -0.630249   2 C  s         
-   108     -0.582322   7 P  s                77      0.550610   5 C  pz        
- 
- Vector   72  Occ=0.000000D+00  E= 3.844980D-01
+   111      0.912039   7 P  pz               91     -0.825667   6 C  py        
+   181      0.731202  13 H  s                89      0.727038   6 C  s         
+    92     -0.730436   6 C  pz                7      0.719309   1 C  px        
+   155     -0.722846  10 O  py               21     -0.629344   2 C  s         
+   108     -0.583752   7 P  s                77      0.549658   5 C  pz        
+
+ Vector   72  Occ=0.000000D+00  E= 3.842749D-01
               MO Center= -1.9D+00, -2.2D-01,  5.8D-01, r^2= 6.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   110      0.975434   7 P  py               74     -0.868239   5 C  s         
-   179      0.860555  12 H  s               109     -0.650916   7 P  px        
-    75      0.627779   5 C  px              171      0.584256  11 O  pz        
-    91      0.574207   6 C  py              191      0.547084  18 H  s         
-   104      0.536270   7 P  s               138      0.476468   9 O  s         
- 
- Vector   73  Occ=0.000000D+00  E= 4.232411D-01
+   110      0.975241   7 P  py               74     -0.867483   5 C  s         
+   179      0.859481  12 H  s               109     -0.651030   7 P  px        
+    75      0.627481   5 C  px              171      0.584704  11 O  pz        
+    91      0.573701   6 C  py              191      0.545838  18 H  s         
+   104      0.536994   7 P  s               138      0.476308   9 O  s         
+
+ Vector   73  Occ=0.000000D+00  E= 4.230347D-01
               MO Center=  6.6D-01, -3.2D-01, -1.7D-01, r^2= 6.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.435836   1 C  px               23      1.244342   2 C  py        
-   123      1.203791   8 O  s                 8     -1.136299   1 C  py        
-   191     -1.126579  18 H  s                40      0.917630   3 Cl s         
-     9     -0.809108   1 C  pz               59     -0.810423   4 Cl s         
-    24      0.802161   2 C  pz               41     -0.730881   3 Cl px        
- 
- Vector   74  Occ=0.000000D+00  E= 4.682480D-01
-              MO Center=  1.7D+00, -5.9D-02, -1.5D-01, r^2= 7.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      3.781081   1 C  s                21     -3.189718   2 C  s         
-    22      3.024094   2 C  px                7      2.272055   1 C  px        
-     8      1.154554   1 C  py               23      1.077077   2 C  py        
-    59     -0.849979   4 Cl s               111     -0.779733   7 P  pz        
-     9      0.704166   1 C  pz               40     -0.650035   3 Cl s         
- 
- Vector   75  Occ=0.000000D+00  E= 4.760480D-01
-              MO Center=  2.5D+00,  1.5D-01,  4.7D-02, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.630484   2 C  s                 6     -1.343240   1 C  s         
-    40     -1.259075   3 Cl s                59     -1.156973   4 Cl s         
-    36      0.851724   3 Cl s                55      0.792594   4 Cl s         
-     7     -0.628634   1 C  px              108     -0.584897   7 P  s         
-   104      0.421358   7 P  s                22     -0.365399   2 C  px        
- 
- Vector   76  Occ=0.000000D+00  E= 4.926651D-01
+     7      1.437260   1 C  px               23      1.244561   2 C  py        
+   123      1.205010   8 O  s                 8     -1.135668   1 C  py        
+   191     -1.124557  18 H  s                40      0.918448   3 Cl s         
+     9     -0.808787   1 C  pz               59     -0.809883   4 Cl s         
+    24      0.802342   2 C  pz               41     -0.730879   3 Cl px        
+
+ Vector   74  Occ=0.000000D+00  E= 4.681783D-01
+              MO Center=  1.7D+00, -6.4D-02, -1.6D-01, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.790192   1 C  s                21     -3.201726   2 C  s         
+    22      3.025837   2 C  px                7      2.277483   1 C  px        
+     8      1.156270   1 C  py               23      1.078365   2 C  py        
+    59     -0.841588   4 Cl s               111     -0.782710   7 P  pz        
+     9      0.705281   1 C  pz               40     -0.640563   3 Cl s         
+
+ Vector   75  Occ=0.000000D+00  E= 4.760531D-01
+              MO Center=  2.6D+00,  1.5D-01,  5.1D-02, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.605782   2 C  s                 6     -1.312828   1 C  s         
+    40     -1.264378   3 Cl s                59     -1.162819   4 Cl s         
+    36      0.853087   3 Cl s                55      0.794717   4 Cl s         
+     7     -0.611870   1 C  px              108     -0.584151   7 P  s         
+   104      0.420013   7 P  s                22     -0.341478   2 C  px        
+
+ Vector   76  Occ=0.000000D+00  E= 4.926238D-01
               MO Center= -2.3D+00, -3.2D-01, -5.5D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   109      1.261215   7 P  px              108     -1.094739   7 P  s         
-   105     -1.020455   7 P  px              104      0.813494   7 P  s         
-   153      0.504735  10 O  s               107     -0.457314   7 P  pz        
-   168      0.422078  11 O  s                21     -0.400990   2 C  s         
-   187      0.381194  16 H  s               110     -0.370748   7 P  py        
- 
- Vector   77  Occ=0.000000D+00  E= 5.289586D-01
-              MO Center= -4.3D-01, -1.1D-01, -6.3D-01, r^2= 6.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.411071   1 C  s               108     -1.297090   7 P  s         
-    22      1.090893   2 C  px              109     -0.984275   7 P  px        
-   110     -0.904686   7 P  py               21     -0.848523   2 C  s         
-   111      0.819635   7 P  pz              107     -0.743649   7 P  pz        
-   105      0.678114   7 P  px                8      0.600476   1 C  py        
- 
- Vector   78  Occ=0.000000D+00  E= 5.572196D-01
-              MO Center= -8.6D-01, -2.0D-02,  2.9D-01, r^2= 7.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      2.646028   7 P  s               111      1.478766   7 P  pz        
-   104     -1.168675   7 P  s               107     -0.726364   7 P  pz        
-    77      0.651926   5 C  pz              110      0.653450   7 P  py        
-   123     -0.584955   8 O  s               168     -0.518240  11 O  s         
-     7      0.447565   1 C  px              183     -0.438020  14 H  s         
- 
- Vector   79  Occ=0.000000D+00  E= 5.683891D-01
+   109      1.261609   7 P  px              108     -1.095805   7 P  s         
+   105     -1.020166   7 P  px              104      0.814230   7 P  s         
+   153      0.504814  10 O  s               107     -0.457415   7 P  pz        
+   168      0.421900  11 O  s                21     -0.399334   2 C  s         
+   187      0.380771  16 H  s               110     -0.370847   7 P  py        
+
+ Vector   77  Occ=0.000000D+00  E= 5.287412D-01
+              MO Center= -4.3D-01, -1.1D-01, -6.3D-01, r^2= 6.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.416523   1 C  s               108     -1.298901   7 P  s         
+    22      1.094050   2 C  px              109     -0.983598   7 P  px        
+   110     -0.907252   7 P  py               21     -0.853441   2 C  s         
+   111      0.816445   7 P  pz              107     -0.742633   7 P  pz        
+   105      0.677917   7 P  px                8      0.602822   1 C  py        
+
+ Vector   78  Occ=0.000000D+00  E= 5.570363D-01
+              MO Center= -8.6D-01, -2.2D-02,  2.9D-01, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      2.644702   7 P  s               111      1.480293   7 P  pz        
+   104     -1.167917   7 P  s               107     -0.727688   7 P  pz        
+    77      0.652138   5 C  pz              110      0.649958   7 P  py        
+   123     -0.583759   8 O  s               168     -0.517853  11 O  s         
+     7      0.448787   1 C  px              183     -0.437880  14 H  s         
+
+ Vector   79  Occ=0.000000D+00  E= 5.684521D-01
               MO Center=  2.4D+00,  3.4D-01,  2.8D-01, r^2= 6.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      1.271093   3 Cl s                59     -1.226293   4 Cl s         
-    55      0.783661   4 Cl s                36     -0.744593   3 Cl s         
-    22     -0.593506   2 C  px                8     -0.426177   1 C  py        
-    60      0.427921   4 Cl px               21      0.395418   2 C  s         
-   191     -0.383155  18 H  s                57      0.308571   4 Cl py        
- 
- Vector   80  Occ=0.000000D+00  E= 5.911685D-01
-              MO Center=  1.8D-01, -1.8D-01,  1.3D-02, r^2= 9.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   110      1.591040   7 P  py              106     -0.790786   7 P  py        
-   138      0.640397   9 O  s                43     -0.540968   3 Cl pz        
-    62     -0.496300   4 Cl pz               39      0.480986   3 Cl pz        
-    91      0.467352   6 C  py               58      0.411209   4 Cl pz        
-   168     -0.408415  11 O  s               109     -0.364552   7 P  px        
- 
- Vector   81  Occ=0.000000D+00  E= 5.983272D-01
-              MO Center=  2.0D+00,  1.3D-02,  1.4D-01, r^2= 8.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   110      0.999605   7 P  py               61     -0.608477   4 Cl py        
-    43      0.602185   3 Cl pz               42     -0.528123   3 Cl py        
-    39     -0.524109   3 Cl pz               57      0.502641   4 Cl py        
-    38      0.493233   3 Cl py              106     -0.483796   7 P  py        
-    62      0.467435   4 Cl pz               58     -0.442600   4 Cl pz        
- 
- Vector   82  Occ=0.000000D+00  E= 6.074676D-01
+    40      1.270642   3 Cl s                59     -1.225852   4 Cl s         
+    55      0.783740   4 Cl s                36     -0.744350   3 Cl s         
+    22     -0.595238   2 C  px                8     -0.426491   1 C  py        
+    60      0.428347   4 Cl px               21      0.397373   2 C  s         
+   191     -0.383191  18 H  s                57      0.308851   4 Cl py        
+
+ Vector   80  Occ=0.000000D+00  E= 5.910422D-01
+              MO Center=  1.4D-01, -1.9D-01,  1.3D-02, r^2= 9.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   110      1.603342   7 P  py              106     -0.796951   7 P  py        
+   138      0.645113   9 O  s                43     -0.534245   3 Cl pz        
+    62     -0.489908   4 Cl pz               39      0.475077   3 Cl pz        
+    91      0.470959   6 C  py              168     -0.411052  11 O  s         
+    58      0.405499   4 Cl pz              109     -0.366480   7 P  px        
+
+ Vector   81  Occ=0.000000D+00  E= 5.983163D-01
+              MO Center=  2.0D+00,  1.6D-02,  1.4D-01, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   110      0.981824   7 P  py               43      0.608696   3 Cl pz        
+    61     -0.606362   4 Cl py               39     -0.530161   3 Cl pz        
+    42     -0.528978   3 Cl py               57      0.501704   4 Cl py        
+    38      0.494014   3 Cl py               62      0.473808   4 Cl pz        
+   106     -0.474895   7 P  py               58     -0.447938   4 Cl pz        
+
+ Vector   82  Occ=0.000000D+00  E= 6.075337D-01
               MO Center=  3.1D+00,  2.7D-01,  2.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    41      0.842297   3 Cl px               61      0.784301   4 Cl py        
-    21      0.688371   2 C  s                37     -0.649232   3 Cl px        
-    57     -0.651036   4 Cl py               62      0.549839   4 Cl pz        
-    42     -0.521033   3 Cl py               58     -0.458064   4 Cl pz        
-    38      0.444567   3 Cl py               43     -0.307117   3 Cl pz        
- 
- Vector   83  Occ=0.000000D+00  E= 6.455311D-01
-              MO Center=  1.5D+00,  1.0D-02,  6.9D-02, r^2= 7.6D+00
+    41      0.842624   3 Cl px               61      0.785206   4 Cl py        
+    21      0.686858   2 C  s                37     -0.649518   3 Cl px        
+    57     -0.651571   4 Cl py               62      0.550149   4 Cl pz        
+    42     -0.520435   3 Cl py               58     -0.458194   4 Cl pz        
+    38      0.443785   3 Cl py               43     -0.306217   3 Cl pz        
+
+ Vector   83  Occ=0.000000D+00  E= 6.454933D-01
+              MO Center=  1.5D+00,  1.1D-02,  6.9D-02, r^2= 7.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   110      0.872319   7 P  py               56     -0.643507   4 Cl px        
-    21     -0.567275   2 C  s                22      0.566732   2 C  px        
-    60      0.551473   4 Cl px              191      0.551367  18 H  s         
-   108      0.502303   7 P  s                40     -0.449878   3 Cl s         
-    39     -0.398920   3 Cl pz               38     -0.390427   3 Cl py        
- 
- Vector   84  Occ=0.000000D+00  E= 6.560020D-01
+   110      0.869125   7 P  py               56     -0.643597   4 Cl px        
+    21     -0.567918   2 C  s                22      0.565589   2 C  px        
+    60      0.551415   4 Cl px              191      0.550178  18 H  s         
+   108      0.501808   7 P  s                40     -0.448452   3 Cl s         
+    39     -0.397540   3 Cl pz               38     -0.393007   3 Cl py        
+
+ Vector   84  Occ=0.000000D+00  E= 6.560387D-01
               MO Center=  2.8D+00,  4.0D-01,  2.3D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.818374   4 Cl pz               58     -0.710198   4 Cl pz        
-    43     -0.695927   3 Cl pz               39      0.604309   3 Cl pz        
-    61     -0.548246   4 Cl py               42      0.529462   3 Cl py        
-    57      0.494400   4 Cl py               38     -0.477147   3 Cl py        
-    54      0.178436   4 Cl pz               35     -0.152537   3 Cl pz        
- 
- Vector   85  Occ=0.000000D+00  E= 6.678070D-01
-              MO Center=  1.3D+00,  9.2D-03,  9.3D-02, r^2= 8.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.648886   2 C  px               60     -0.609376   4 Cl px        
-    41      0.577048   3 Cl px               37     -0.547691   3 Cl px        
-     3      0.407149   1 C  px               56      0.383066   4 Cl px        
-   108      0.383940   7 P  s                18     -0.313609   2 C  px        
-   124      0.304599   8 O  px               76     -0.293508   5 C  py        
- 
- Vector   86  Occ=0.000000D+00  E= 6.876926D-01
-              MO Center=  1.3D+00,  5.0D-02,  2.4D-02, r^2= 1.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.806258   1 C  px               60     -0.702991   4 Cl px        
-    56      0.573489   4 Cl px               42      0.558153   3 Cl py        
-    41      0.488318   3 Cl px               21     -0.406685   2 C  s         
-    43      0.371104   3 Cl pz              123      0.363398   8 O  s         
-    38     -0.353177   3 Cl py               23     -0.338918   2 C  py        
- 
- Vector   87  Occ=0.000000D+00  E= 7.130846D-01
-              MO Center=  9.9D-01, -1.2D-01,  1.6D-01, r^2= 7.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.026895   1 C  px              108      0.868922   7 P  s         
-    21     -0.822161   2 C  s                40     -0.794050   3 Cl s         
-    59      0.740989   4 Cl s                61     -0.622695   4 Cl py        
-    42     -0.518848   3 Cl py               36      0.466438   3 Cl s         
-    62     -0.399599   4 Cl pz               41      0.393462   3 Cl px        
- 
- Vector   88  Occ=0.000000D+00  E= 7.379086D-01
-              MO Center= -2.0D+00,  2.1D-01,  3.9D-01, r^2= 6.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    75      0.732258   5 C  px               92      0.583622   6 C  pz        
-    77      0.578069   5 C  pz               91      0.559512   6 C  py        
-    90     -0.462211   6 C  px              168      0.448626  11 O  s         
-    73     -0.415301   5 C  pz               87     -0.357544   6 C  py        
-   153      0.352189  10 O  s                 7      0.343618   1 C  px        
- 
- Vector   89  Occ=0.000000D+00  E= 7.495819D-01
-              MO Center= -1.2D+00,  7.1D-01, -1.8D-01, r^2= 8.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    92      0.830114   6 C  pz                7     -0.728037   1 C  px        
-     6     -0.706738   1 C  s                75     -0.655926   5 C  px        
-    21      0.636412   2 C  s                90      0.560852   6 C  px        
-    88     -0.441415   6 C  pz              153      0.421504  10 O  s         
-     8     -0.384294   1 C  py               87     -0.378405   6 C  py        
- 
- Vector   90  Occ=0.000000D+00  E= 7.628094D-01
+    62      0.818723   4 Cl pz               58     -0.710720   4 Cl pz        
+    43     -0.696894   3 Cl pz               39      0.605348   3 Cl pz        
+    61     -0.548511   4 Cl py               42      0.528274   3 Cl py        
+    57      0.494332   4 Cl py               38     -0.475723   3 Cl py        
+    54      0.178575   4 Cl pz               35     -0.152805   3 Cl pz        
+
+ Vector   85  Occ=0.000000D+00  E= 6.677148D-01
+              MO Center=  1.3D+00,  7.5D-03,  9.2D-02, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.649868   2 C  px               60     -0.606133   4 Cl px        
+    41      0.575006   3 Cl px               37     -0.546318   3 Cl px        
+     3      0.408338   1 C  px               56      0.380379   4 Cl px        
+   108      0.382186   7 P  s                18     -0.313821   2 C  px        
+   124      0.304323   8 O  px               76     -0.294243   5 C  py        
+
+ Vector   86  Occ=0.000000D+00  E= 6.876293D-01
+              MO Center=  1.3D+00,  5.3D-02,  2.5D-02, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.808244   1 C  px               60     -0.705617   4 Cl px        
+    56      0.575505   4 Cl px               42      0.556564   3 Cl py        
+    41      0.491904   3 Cl px               21     -0.408730   2 C  s         
+    43      0.370213   3 Cl pz              123      0.364114   8 O  s         
+    38     -0.352443   3 Cl py               23     -0.339783   2 C  py        
+
+ Vector   87  Occ=0.000000D+00  E= 7.129664D-01
+              MO Center=  1.0D+00, -1.1D-01,  1.6D-01, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.023192   1 C  px              108      0.866460   7 P  s         
+    21     -0.819846   2 C  s                40     -0.793780   3 Cl s         
+    59      0.741190   4 Cl s                61     -0.622945   4 Cl py        
+    42     -0.520684   3 Cl py               36      0.466438   3 Cl s         
+    62     -0.399563   4 Cl pz               41      0.391456   3 Cl px        
+
+ Vector   88  Occ=0.000000D+00  E= 7.376488D-01
+              MO Center= -2.0D+00,  2.2D-01,  3.9D-01, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    75      0.731002   5 C  px               92      0.585355   6 C  pz        
+    77      0.577422   5 C  pz               91      0.560145   6 C  py        
+    90     -0.462433   6 C  px              168      0.448675  11 O  s         
+    73     -0.414964   5 C  pz               87     -0.358296   6 C  py        
+   153      0.352898  10 O  s                 7      0.342304   1 C  px        
+
+ Vector   89  Occ=0.000000D+00  E= 7.493359D-01
+              MO Center= -1.2D+00,  7.0D-01, -1.8D-01, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    92      0.828813   6 C  pz                7     -0.728445   1 C  px        
+     6     -0.704221   1 C  s                75     -0.657833   5 C  px        
+    21      0.635789   2 C  s                90      0.563265   6 C  px        
+    88     -0.440725   6 C  pz              153      0.420985  10 O  s         
+     8     -0.383399   1 C  py               87     -0.377673   6 C  py        
+
+ Vector   90  Occ=0.000000D+00  E= 7.625826D-01
               MO Center= -1.2D+00, -5.3D-01,  1.1D+00, r^2= 7.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.151307   5 C  py               72     -0.604388   5 C  py        
-     7     -0.445265   1 C  px              168     -0.419049  11 O  s         
-     6     -0.404432   1 C  s                 8     -0.389432   1 C  py        
-    75      0.384610   5 C  px              180      0.359581  13 H  s         
-    21      0.353562   2 C  s                 5     -0.307564   1 C  pz        
- 
- Vector   91  Occ=0.000000D+00  E= 7.727384D-01
+    76      1.152105   5 C  py               72     -0.604769   5 C  py        
+     7     -0.444912   1 C  px              168     -0.419087  11 O  s         
+     6     -0.404542   1 C  s                 8     -0.389399   1 C  py        
+    75      0.385112   5 C  px              180      0.359851  13 H  s         
+    21      0.353081   2 C  s                 5     -0.307201   1 C  pz        
+
+ Vector   91  Occ=0.000000D+00  E= 7.724659D-01
               MO Center= -1.5D+00,  1.4D+00, -6.8D-01, r^2= 6.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    90      1.335948   6 C  px               86     -0.621537   6 C  px        
-     6      0.540215   1 C  s               184     -0.356937  15 H  s         
-    92     -0.342578   6 C  pz               21     -0.331628   2 C  s         
-   188      0.332151  17 H  s                77      0.325031   5 C  pz        
-   109     -0.296786   7 P  px              105      0.273210   7 P  px        
- 
- Vector   92  Occ=0.000000D+00  E= 7.784801D-01
-              MO Center=  6.3D-01, -2.2D-01,  2.8D-01, r^2= 7.7D+00
+    90      1.336868   6 C  px               86     -0.621810   6 C  px        
+     6      0.537840   1 C  s               184     -0.356950  15 H  s         
+    92     -0.344912   6 C  pz              188      0.332975  17 H  s         
+    21     -0.330995   2 C  s                77      0.327820   5 C  pz        
+   109     -0.298744   7 P  px              105      0.274445   7 P  px        
+
+ Vector   92  Occ=0.000000D+00  E= 7.783382D-01
+              MO Center=  6.4D-01, -2.3D-01,  2.8D-01, r^2= 7.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.647643   2 C  pz               20     -0.558331   2 C  pz        
-    75     -0.475682   5 C  px               23     -0.472825   2 C  py        
-     9      0.464011   1 C  pz               19      0.417524   2 C  py        
-     5     -0.389261   1 C  pz                6      0.361783   1 C  s         
-   110      0.349478   7 P  py               76     -0.342802   5 C  py        
- 
- Vector   93  Occ=0.000000D+00  E= 8.200052D-01
+    24      0.647809   2 C  pz               20     -0.558754   2 C  pz        
+    23     -0.473852   2 C  py               75     -0.473941   5 C  px        
+     9      0.467618   1 C  pz               19      0.418630   2 C  py        
+     5     -0.391517   1 C  pz                6      0.365207   1 C  s         
+   110      0.350259   7 P  py               76     -0.341037   5 C  py        
+
+ Vector   93  Occ=0.000000D+00  E= 8.197910D-01
               MO Center= -3.4D-01, -1.9D-01,  1.7D-01, r^2= 7.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.515731   1 C  s               110     -0.777632   7 P  py        
-    21     -0.628994   2 C  s                76      0.623356   5 C  py        
-    92      0.573529   6 C  pz                7      0.488726   1 C  px        
-    75     -0.478937   5 C  px                2     -0.451722   1 C  s         
-     8      0.452033   1 C  py               24     -0.408826   2 C  pz        
- 
- Vector   94  Occ=0.000000D+00  E= 8.391132D-01
-              MO Center= -1.6D+00, -1.5D-02,  1.5D-01, r^2= 6.5D+00
+     6      1.515611   1 C  s               110     -0.779006   7 P  py        
+    21     -0.629436   2 C  s                76      0.623369   5 C  py        
+    92      0.574003   6 C  pz                7      0.489684   1 C  px        
+    75     -0.478605   5 C  px                2     -0.451561   1 C  s         
+     8      0.452541   1 C  py               40     -0.411209   3 Cl s         
+
+ Vector   94  Occ=0.000000D+00  E= 8.388838D-01
+              MO Center= -1.6D+00, -1.3D-02,  1.5D-01, r^2= 6.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   110      0.876503   7 P  py               91      0.800268   6 C  py        
-    92     -0.722782   6 C  pz              108      0.667206   7 P  s         
-    77     -0.561977   5 C  pz              123     -0.562269   8 O  s         
-   168     -0.557595  11 O  s               113     -0.521706   7 P  dxy       
-     6      0.469420   1 C  s               187     -0.424282  16 H  s         
- 
- Vector   95  Occ=0.000000D+00  E= 8.678758D-01
+   110      0.876144   7 P  py               91      0.801418   6 C  py        
+    92     -0.723224   6 C  pz              108      0.667939   7 P  s         
+    77     -0.561220   5 C  pz              123     -0.562876   8 O  s         
+   168     -0.558087  11 O  s               113     -0.521625   7 P  dxy       
+     6      0.471287   1 C  s               187     -0.424801  16 H  s         
+
+ Vector   95  Occ=0.000000D+00  E= 8.676334D-01
               MO Center= -1.0D+00,  3.0D-01, -4.9D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    91      0.843439   6 C  py              153      0.513998  10 O  s         
-     7     -0.503730   1 C  px               87     -0.502247   6 C  py        
-    24      0.491716   2 C  pz                9     -0.474522   1 C  pz        
-   106      0.419536   7 P  py                8      0.407460   1 C  py        
-    75      0.392409   5 C  px              114     -0.365046   7 P  dxz       
- 
- Vector   96  Occ=0.000000D+00  E= 8.831749D-01
-              MO Center=  3.7D-01, -2.1D-01, -2.1D-01, r^2= 5.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.019998   1 C  pz               24     -0.714875   2 C  pz        
-     5     -0.592669   1 C  pz               23      0.572420   2 C  py        
-   113      0.528038   7 P  dxy             110      0.481883   7 P  py        
-    91      0.450575   6 C  py               20      0.399027   2 C  pz        
-     8     -0.390695   1 C  py               19     -0.382789   2 C  py        
- 
- Vector   97  Occ=0.000000D+00  E= 9.179998D-01
-              MO Center=  1.7D+00,  9.0D-02,  5.6D-03, r^2= 5.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      1.541170   3 Cl s                59     -1.531996   4 Cl s         
-    23      1.121557   2 C  py               24      0.788053   2 C  pz        
-     8      0.783464   1 C  py               61      0.781632   4 Cl py        
-    41     -0.740733   3 Cl px              108     -0.571777   7 P  s         
-    22     -0.566767   2 C  px               55      0.545682   4 Cl s         
- 
- Vector   98  Occ=0.000000D+00  E= 9.395863D-01
+    91      0.842475   6 C  py              153      0.513682  10 O  s         
+     7     -0.503168   1 C  px               87     -0.501851   6 C  py        
+    24      0.492538   2 C  pz                9     -0.475607   1 C  pz        
+   106      0.419028   7 P  py                8      0.407073   1 C  py        
+    75      0.392173   5 C  px              114     -0.365455   7 P  dxz       
+
+ Vector   96  Occ=0.000000D+00  E= 8.829548D-01
+              MO Center=  3.7D-01, -2.1D-01, -2.1D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.019300   1 C  pz               24     -0.715847   2 C  pz        
+     5     -0.591953   1 C  pz               23      0.572351   2 C  py        
+   113      0.528033   7 P  dxy             110      0.481566   7 P  py        
+    91      0.451092   6 C  py               20      0.399806   2 C  pz        
+     8     -0.390309   1 C  py               19     -0.382949   2 C  py        
+
+ Vector   97  Occ=0.000000D+00  E= 9.179098D-01
+              MO Center=  1.7D+00,  9.0D-02,  6.2D-03, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      1.541542   3 Cl s                59     -1.532367   4 Cl s         
+    23      1.121100   2 C  py               24      0.787677   2 C  pz        
+     8      0.783566   1 C  py               61      0.781921   4 Cl py        
+    41     -0.740967   3 Cl px              108     -0.573692   7 P  s         
+    22     -0.567328   2 C  px               55      0.546006   4 Cl s         
+
+ Vector   98  Occ=0.000000D+00  E= 9.393271D-01
               MO Center= -2.1D+00, -4.7D-01,  1.2D+00, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    77      1.400518   5 C  pz              108      1.349105   7 P  s         
-    75     -1.005644   5 C  px              179     -0.803091  12 H  s         
-   111      0.742985   7 P  pz               92     -0.680209   6 C  pz        
-   104     -0.553010   7 P  s                74      0.545946   5 C  s         
-   123     -0.536275   8 O  s                73     -0.494206   5 C  pz        
- 
- Vector   99  Occ=0.000000D+00  E= 1.014116D+00
-              MO Center= -1.8D-01, -5.9D-02, -1.6D-01, r^2= 8.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.032981   2 C  s                 6      1.162383   1 C  s         
-    40     -1.081200   3 Cl s               108     -1.073387   7 P  s         
-     7     -1.006066   1 C  px               22      0.749747   2 C  px        
-    17     -0.708480   2 C  s                 2     -0.690356   1 C  s         
-   123     -0.688596   8 O  s                89     -0.631386   6 C  s         
- 
- Vector  100  Occ=0.000000D+00  E= 1.019649D+00
-              MO Center= -1.0D-01, -8.7D-01, -3.6D-01, r^2= 6.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.002442   1 C  py              191      1.714356  18 H  s         
-    22      1.539923   2 C  px                9      1.175972   1 C  pz        
-    40     -1.143915   3 Cl s                 6      0.739610   1 C  s         
-   124     -0.726466   8 O  px              140     -0.719008   9 O  py        
-    23     -0.713747   2 C  py              108     -0.677433   7 P  s         
- 
- Vector  101  Occ=0.000000D+00  E= 1.034556D+00
+    77      1.400422   5 C  pz              108      1.348937   7 P  s         
+    75     -1.005830   5 C  px              179     -0.803199  12 H  s         
+   111      0.743089   7 P  pz               92     -0.679776   6 C  pz        
+   104     -0.552982   7 P  s                74      0.546351   5 C  s         
+   123     -0.536177   8 O  s                73     -0.494189   5 C  pz        
+
+ Vector   99  Occ=0.000000D+00  E= 1.013946D+00
+              MO Center= -1.9D-01, -6.0D-02, -1.6D-01, r^2= 8.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      2.028965   2 C  s                 6      1.159236   1 C  s         
+    40     -1.075042   3 Cl s               108     -1.070558   7 P  s         
+     7     -1.007473   1 C  px               22      0.741884   2 C  px        
+    17     -0.705658   2 C  s                 2     -0.689654   1 C  s         
+   123     -0.686338   8 O  s                89     -0.634198   6 C  s         
+
+ Vector  100  Occ=0.000000D+00  E= 1.019432D+00
+              MO Center= -9.3D-02, -8.7D-01, -3.6D-01, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.007198   1 C  py              191      1.718343  18 H  s         
+    22      1.543235   2 C  px                9      1.178722   1 C  pz        
+    40     -1.148759   3 Cl s                 6      0.742942   1 C  s         
+   124     -0.729170   8 O  px               23     -0.718387   2 C  py        
+   140     -0.716056   9 O  py              108     -0.683940   7 P  s         
+
+ Vector  101  Occ=0.000000D+00  E= 1.034557D+00
               MO Center=  2.8D+00,  1.7D-01,  1.5D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46      0.835584   3 Cl dxz              45     -0.533808   3 Cl dxy       
-    66      0.476428   4 Cl dyy              67     -0.463615   4 Cl dyz       
-    68     -0.465049   4 Cl dzz              65     -0.298318   4 Cl dxz       
-    49     -0.270943   3 Cl dzz              47      0.243381   3 Cl dyy       
-    48     -0.225218   3 Cl dyz              30      0.189218   2 C  dzz       
- 
- Vector  102  Occ=0.000000D+00  E= 1.051678D+00
-              MO Center= -1.5D-01,  2.9D-01, -1.4D-01, r^2= 8.9D+00
+    46      0.835552   3 Cl dxz              45     -0.533871   3 Cl dxy       
+    66      0.476350   4 Cl dyy              67     -0.463653   4 Cl dyz       
+    68     -0.464907   4 Cl dzz              65     -0.298296   4 Cl dxz       
+    49     -0.270814   3 Cl dzz              47      0.243316   3 Cl dyy       
+    48     -0.225237   3 Cl dyz              30      0.189224   2 C  dzz       
+
+ Vector  102  Occ=0.000000D+00  E= 1.051503D+00
+              MO Center= -1.6D-01,  2.9D-01, -1.4D-01, r^2= 8.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.738714   2 C  s                59     -1.115214   4 Cl s         
-    23      0.912937   2 C  py               17     -0.776600   2 C  s         
-   191     -0.775982  18 H  s                 8     -0.722346   1 C  py        
-    61      0.602038   4 Cl py               24      0.573131   2 C  pz        
-   116     -0.570172   7 P  dyz              89      0.559796   6 C  s         
- 
- Vector  103  Occ=0.000000D+00  E= 1.061819D+00
+    21      1.738521   2 C  s                59     -1.113195   4 Cl s         
+    23      0.908629   2 C  py               17     -0.776341   2 C  s         
+   191     -0.772883  18 H  s                 8     -0.717173   1 C  py        
+    61      0.601272   4 Cl py               24      0.570405   2 C  pz        
+   116     -0.571196   7 P  dyz              89      0.558965   6 C  s         
+
+ Vector  103  Occ=0.000000D+00  E= 1.061615D+00
               MO Center= -1.4D+00,  2.6D-01,  2.2D-01, r^2= 7.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.950934   1 C  px               23      0.842946   2 C  py        
-    59     -0.700191   4 Cl s                92     -0.626238   6 C  pz        
-   108      0.610304   7 P  s               189      0.611967  17 H  s         
-   183     -0.538969  14 H  s               114     -0.525994   7 P  dxz       
-    24      0.521430   2 C  pz              187     -0.513019  16 H  s         
- 
- Vector  104  Occ=0.000000D+00  E= 1.076676D+00
+     7      0.952719   1 C  px               23      0.844831   2 C  py        
+    59     -0.703636   4 Cl s                92     -0.624355   6 C  pz        
+   108      0.610333   7 P  s               189      0.612076  17 H  s         
+   183     -0.538497  14 H  s                24      0.522613   2 C  pz        
+   114     -0.524398   7 P  dxz             187     -0.511571  16 H  s         
+
+ Vector  104  Occ=0.000000D+00  E= 1.076487D+00
               MO Center= -1.1D+00,  3.4D-01, -2.4D-01, r^2= 8.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.409913   2 C  s               187     -0.850136  16 H  s         
-     8     -0.816627   1 C  py               92     -0.789149   6 C  pz        
-   191     -0.755969  18 H  s               116      0.746082   7 P  dyz       
-    74     -0.561993   5 C  s                 7     -0.505968   1 C  px        
-     6     -0.495571   1 C  s               156      0.490220  10 O  pz        
- 
- Vector  105  Occ=0.000000D+00  E= 1.103846D+00
+    21      1.410900   2 C  s               187     -0.851085  16 H  s         
+     8     -0.815917   1 C  py               92     -0.789368   6 C  pz        
+   191     -0.756742  18 H  s               116      0.745835   7 P  dyz       
+    74     -0.561946   5 C  s                 7     -0.502572   1 C  px        
+     6     -0.488342   1 C  s               156      0.490082  10 O  pz        
+
+ Vector  105  Occ=0.000000D+00  E= 1.103757D+00
               MO Center=  1.7D+00, -2.8D-01, -1.4D-01, r^2= 7.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.031394   1 C  s                 7      1.481005   1 C  px        
-    22      1.254030   2 C  px               23      0.952666   2 C  py        
-    59     -0.854849   4 Cl s                48      0.805535   3 Cl dyz       
-    21     -0.784336   2 C  s                 2     -0.586661   1 C  s         
-    24      0.555815   2 C  pz               61      0.421690   4 Cl py        
- 
- Vector  106  Occ=0.000000D+00  E= 1.110475D+00
-              MO Center= -1.6D+00, -5.0D-02,  1.0D+00, r^2= 6.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   183      1.133657  14 H  s                75     -0.828484   5 C  px        
-   181     -0.667159  13 H  s               182     -0.629944  14 H  s         
-   189      0.604896  17 H  s                90      0.577838   6 C  px        
-   185     -0.554229  15 H  s                76     -0.547518   5 C  py        
-    71      0.543946   5 C  px              179     -0.435773  12 H  s         
- 
- Vector  107  Occ=0.000000D+00  E= 1.121916D+00
-              MO Center=  7.1D-01,  3.1D-01,  4.5D-01, r^2= 1.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    48      0.732618   3 Cl dyz              23      0.725028   2 C  py        
-    65      0.681469   4 Cl dxz             181     -0.661120  13 H  s         
-    59     -0.588515   4 Cl s               189     -0.570838  17 H  s         
-     8     -0.556682   1 C  py               90     -0.536240   6 C  px        
-   179      0.521166  12 H  s               185      0.523025  15 H  s         
- 
- Vector  108  Occ=0.000000D+00  E= 1.126839D+00
+     6      2.034430   1 C  s                 7      1.482824   1 C  px        
+    22      1.256880   2 C  px               23      0.951660   2 C  py        
+    59     -0.853576   4 Cl s                48      0.805235   3 Cl dyz       
+    21     -0.790824   2 C  s                 2     -0.586804   1 C  s         
+    24      0.555041   2 C  pz               61      0.421066   4 Cl py        
+
+ Vector  106  Occ=0.000000D+00  E= 1.110249D+00
+              MO Center= -1.6D+00, -4.5D-02,  1.0D+00, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      1.132977  14 H  s                75     -0.829845   5 C  px        
+   181     -0.664187  13 H  s               182     -0.629249  14 H  s         
+   189      0.608252  17 H  s                90      0.580544   6 C  px        
+   185     -0.557158  15 H  s                71      0.544512   5 C  px        
+    76     -0.545043   5 C  py              179     -0.438829  12 H  s         
+
+ Vector  107  Occ=0.000000D+00  E= 1.121809D+00
+              MO Center=  6.6D-01,  3.0D-01,  4.5D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.729445   2 C  py               48      0.727398   3 Cl dyz       
+    65      0.671210   4 Cl dxz             181     -0.670250  13 H  s         
+    59     -0.593799   4 Cl s               189     -0.576223  17 H  s         
+     8     -0.559956   1 C  py               90     -0.541560   6 C  px        
+   185      0.526932  15 H  s               179      0.524202  12 H  s         
+
+ Vector  108  Occ=0.000000D+00  E= 1.126826D+00
               MO Center=  3.2D+00, -7.0D-01, -4.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    46      0.712614   3 Cl dxz              47     -0.672778   3 Cl dyy       
-    49      0.620248   3 Cl dzz              48      0.531525   3 Cl dyz       
-    45     -0.444824   3 Cl dxy              65     -0.313949   4 Cl dxz       
-   189      0.201162  17 H  s                67      0.177895   4 Cl dyz       
-   181      0.162836  13 H  s                24     -0.139608   2 C  pz        
- 
- Vector  109  Occ=0.000000D+00  E= 1.128805D+00
-              MO Center=  2.1D+00,  1.2D+00,  7.8D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    65      1.124929   4 Cl dxz              64     -0.978224   4 Cl dxy       
-    68     -0.338714   4 Cl dzz             189      0.289733  17 H  s         
-    63      0.247438   4 Cl dxx              48     -0.245671   3 Cl dyz       
-    75     -0.234258   5 C  px              179     -0.214307  12 H  s         
-    22      0.185347   2 C  px               24     -0.186208   2 C  pz        
- 
- Vector  110  Occ=0.000000D+00  E= 1.133437D+00
-              MO Center=  2.1D-01, -4.7D-02,  1.8D-01, r^2= 9.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.687289   1 C  s                 7      0.655339   1 C  px        
-    90     -0.588110   6 C  px              189     -0.555230  17 H  s         
-   191     -0.556781  18 H  s               108      0.551374   7 P  s         
-    22      0.533957   2 C  px               48     -0.522837   3 Cl dyz       
-   181     -0.523015  13 H  s               185      0.454800  15 H  s         
- 
- Vector  111  Occ=0.000000D+00  E= 1.147422D+00
-              MO Center= -1.0D+00, -1.0D-01,  2.8D-02, r^2= 9.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   191      1.058586  18 H  s                74      0.974771   5 C  s         
-   179     -0.912548  12 H  s                 6     -0.896642   1 C  s         
-     7      0.794229   1 C  px                8      0.645033   1 C  py        
-   185      0.609713  15 H  s                75     -0.526845   5 C  px        
-   187     -0.511817  16 H  s                 2      0.487327   1 C  s         
- 
- Vector  112  Occ=0.000000D+00  E= 1.167617D+00
-              MO Center= -1.9D+00,  4.4D-01, -2.3D-02, r^2= 7.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   187     -0.988607  16 H  s                89      0.982683   6 C  s         
-   181     -0.710967  13 H  s               114      0.638241   7 P  dxz       
-   116     -0.535960   7 P  dyz             186      0.452414  16 H  s         
-    92     -0.449356   6 C  pz               85     -0.438749   6 C  s         
-   180      0.434738  13 H  s               189      0.421763  17 H  s         
- 
- Vector  113  Occ=0.000000D+00  E= 1.181168D+00
+    46      0.714596   3 Cl dxz              47     -0.673732   3 Cl dyy       
+    49      0.620806   3 Cl dzz              48      0.533171   3 Cl dyz       
+    45     -0.445091   3 Cl dxy              65     -0.297258   4 Cl dxz       
+   189      0.204078  17 H  s                67      0.176462   4 Cl dyz       
+   181      0.162791  13 H  s                24     -0.141184   2 C  pz        
+
+ Vector  109  Occ=0.000000D+00  E= 1.128822D+00
+              MO Center=  2.1D+00,  1.2D+00,  7.8D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      1.132553   4 Cl dxz              64     -0.978964   4 Cl dxy       
+    68     -0.337776   4 Cl dzz             189      0.283523  17 H  s         
+    48     -0.247761   3 Cl dyz              63      0.244282   4 Cl dxx       
+    75     -0.231034   5 C  px              179     -0.209487  12 H  s         
+    22      0.183284   2 C  px               24     -0.183973   2 C  pz        
+
+ Vector  110  Occ=0.000000D+00  E= 1.133263D+00
+              MO Center=  2.6D-01, -4.7D-02,  1.8D-01, r^2= 9.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.685575   1 C  s                 7      0.650766   1 C  px        
+    90     -0.580853   6 C  px              191     -0.552273  18 H  s         
+   108      0.547834   7 P  s               189     -0.547911  17 H  s         
+    22      0.537060   2 C  px               48     -0.529094   3 Cl dyz       
+   181     -0.516248  13 H  s                65     -0.447001   4 Cl dxz       
+
+ Vector  111  Occ=0.000000D+00  E= 1.147177D+00
+              MO Center= -1.0D+00, -1.0D-01,  2.7D-02, r^2= 9.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   191      1.056927  18 H  s                74      0.976814   5 C  s         
+   179     -0.912595  12 H  s                 6     -0.899237   1 C  s         
+     7      0.793706   1 C  px                8      0.643726   1 C  py        
+   185      0.609331  15 H  s                75     -0.527330   5 C  px        
+   187     -0.512253  16 H  s                 2      0.487677   1 C  s         
+
+ Vector  112  Occ=0.000000D+00  E= 1.167367D+00
+              MO Center= -1.9D+00,  4.4D-01, -2.2D-02, r^2= 7.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89      0.983297   6 C  s               187     -0.987964  16 H  s         
+   181     -0.710913  13 H  s               114      0.638876   7 P  dxz       
+   116     -0.536105   7 P  dyz             186      0.451977  16 H  s         
+    92     -0.448859   6 C  pz               85     -0.439003   6 C  s         
+   180      0.434940  13 H  s               189      0.421479  17 H  s         
+
+ Vector  113  Occ=0.000000D+00  E= 1.180905D+00
               MO Center= -1.1D+00, -3.5D-01,  4.3D-01, r^2= 7.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7     -1.142378   1 C  px                6      1.063224   1 C  s         
-   191     -1.050021  18 H  s                74      0.938681   5 C  s         
-     8     -0.811654   1 C  py              179     -0.781421  12 H  s         
-    22     -0.652626   2 C  px                2     -0.555919   1 C  s         
-   108     -0.553219   7 P  s               185      0.495247  15 H  s         
- 
- Vector  114  Occ=0.000000D+00  E= 1.190864D+00
-              MO Center= -3.0D-01,  1.9D-01,  5.4D-01, r^2= 1.0D+01
+     7     -1.140782   1 C  px                6      1.063689   1 C  s         
+   191     -1.048022  18 H  s                74      0.938109   5 C  s         
+     8     -0.808831   1 C  py              179     -0.781132  12 H  s         
+    22     -0.650822   2 C  px                2     -0.555443   1 C  s         
+   108     -0.554235   7 P  s               185      0.497731  15 H  s         
+
+ Vector  114  Occ=0.000000D+00  E= 1.190674D+00
+              MO Center= -3.1D-01,  2.0D-01,  5.4D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    74      1.560023   5 C  s                89      1.246764   6 C  s         
-     8     -0.880144   1 C  py               70     -0.722819   5 C  s         
-   183     -0.720706  14 H  s               181     -0.692607  13 H  s         
-   108      0.649273   7 P  s               185     -0.621174  15 H  s         
-    85     -0.553424   6 C  s                 9     -0.535570   1 C  pz        
- 
- Vector  115  Occ=0.000000D+00  E= 1.203640D+00
+    74      1.567170   5 C  s                89      1.254642   6 C  s         
+     8     -0.878601   1 C  py               70     -0.725885   5 C  s         
+   183     -0.723245  14 H  s               181     -0.692819  13 H  s         
+   108      0.648885   7 P  s               185     -0.623433  15 H  s         
+    85     -0.556951   6 C  s                 9     -0.534295   1 C  pz        
+
+ Vector  115  Occ=0.000000D+00  E= 1.203395D+00
               MO Center= -1.4D+00,  1.2D-01,  2.3D-01, r^2= 9.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    74      2.099862   5 C  s                89     -1.287643   6 C  s         
-   181     -1.001693  13 H  s                70     -0.888141   5 C  s         
-     7      0.863993   1 C  px              187      0.690301  16 H  s         
-   179     -0.616563  12 H  s                85      0.610274   6 C  s         
-     6     -0.604044   1 C  s               108      0.593617   7 P  s         
- 
- Vector  116  Occ=0.000000D+00  E= 1.212713D+00
-              MO Center= -1.6D-01,  6.3D-01, -2.5D-02, r^2= 1.1D+01
+    74      2.091630   5 C  s                89     -1.295431   6 C  s         
+   181     -1.001030  13 H  s                70     -0.884712   5 C  s         
+     7      0.867799   1 C  px              187      0.693169  16 H  s         
+    85      0.613881   6 C  s               179     -0.613761  12 H  s         
+     6     -0.604689   1 C  s               108      0.594060   7 P  s         
+
+ Vector  116  Occ=0.000000D+00  E= 1.212500D+00
+              MO Center= -1.4D-01,  6.2D-01, -2.0D-02, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    89      1.709785   6 C  s                74      1.504977   5 C  s         
-   189     -0.842226  17 H  s                 8      0.791041   1 C  py        
-    85     -0.788315   6 C  s               185     -0.696631  15 H  s         
-    70     -0.617978   5 C  s               183     -0.616182  14 H  s         
-     9      0.504085   1 C  pz              187     -0.493908  16 H  s         
- 
- Vector  117  Occ=0.000000D+00  E= 1.233940D+00
+    89      1.698710   6 C  s                74      1.509473   5 C  s         
+   189     -0.838882  17 H  s                 8      0.796547   1 C  py        
+    85     -0.783061   6 C  s               185     -0.691851  15 H  s         
+    70     -0.619672   5 C  s               183     -0.615358  14 H  s         
+     9      0.508407   1 C  pz              187     -0.488523  16 H  s         
+
+ Vector  117  Occ=0.000000D+00  E= 1.233850D+00
               MO Center=  1.2D+00,  1.5D-01, -1.2D-01, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.767897   1 C  s                89     -0.752506   6 C  s         
-    21     -0.637316   2 C  s                46      0.640314   3 Cl dxz       
-    24      0.629655   2 C  pz               23     -0.506894   2 C  py        
-   153     -0.503407  10 O  s                45     -0.451710   3 Cl dxy       
-    68      0.424596   4 Cl dzz             116     -0.414345   7 P  dyz       
- 
- Vector  118  Occ=0.000000D+00  E= 1.250809D+00
-              MO Center= -1.1D+00, -2.3D-01,  4.0D-01, r^2= 7.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.089819   2 C  s                 6     -0.843553   1 C  s         
-   189     -0.636142  17 H  s               114      0.632170   7 P  dxz       
-   183      0.630925  14 H  s               113      0.492617   7 P  dxy       
-   123     -0.460957   8 O  s               168      0.455666  11 O  s         
-   139      0.434847   9 O  px                8     -0.424661   1 C  py        
- 
- Vector  119  Occ=0.000000D+00  E= 1.262633D+00
-              MO Center= -1.2D+00,  2.7D-01, -1.3D-01, r^2= 6.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.622132   2 C  s                74      1.175700   5 C  s         
-     6     -0.703076   1 C  s                89     -0.672762   6 C  s         
-   185      0.670541  15 H  s               183     -0.594441  14 H  s         
-   126      0.589793   8 O  pz                7     -0.579517   1 C  px        
-    70     -0.497986   5 C  s                 9     -0.488754   1 C  pz        
- 
- Vector  120  Occ=0.000000D+00  E= 1.272829D+00
-              MO Center= -1.2D+00, -3.7D-01, -2.4D-01, r^2= 7.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    89      1.404543   6 C  s                21      1.009939   2 C  s         
-     6     -0.847169   1 C  s               181     -0.592914  13 H  s         
-   185     -0.563349  15 H  s                85     -0.538145   6 C  s         
-   141      0.513438   9 O  pz              168     -0.493521  11 O  s         
-   114     -0.484623   7 P  dxz             116      0.417795   7 P  dyz       
- 
- Vector  121  Occ=0.000000D+00  E= 1.292898D+00
+     6      0.768515   1 C  s                89     -0.755120   6 C  s         
+    21     -0.640760   2 C  s                46      0.640042   3 Cl dxz       
+    24      0.629055   2 C  pz               23     -0.505793   2 C  py        
+   153     -0.504495  10 O  s                45     -0.451525   3 Cl dxy       
+    68      0.424742   4 Cl dzz             116     -0.414705   7 P  dyz       
+
+ Vector  118  Occ=0.000000D+00  E= 1.250667D+00
+              MO Center= -1.0D+00, -2.3D-01,  4.0D-01, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.089110   2 C  s                 6     -0.841532   1 C  s         
+   114      0.632775   7 P  dxz             189     -0.635129  17 H  s         
+   183      0.629933  14 H  s               113      0.492926   7 P  dxy       
+   123     -0.461090   8 O  s               168      0.456590  11 O  s         
+   139      0.434954   9 O  px                8     -0.425578   1 C  py        
+
+ Vector  119  Occ=0.000000D+00  E= 1.262444D+00
+              MO Center= -1.2D+00,  2.7D-01, -1.3D-01, r^2= 6.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.616413   2 C  s                74      1.177502   5 C  s         
+     6     -0.698647   1 C  s                89     -0.677296   6 C  s         
+   185      0.671662  15 H  s               183     -0.596809  14 H  s         
+   126      0.590674   8 O  pz                7     -0.577468   1 C  px        
+    70     -0.498588   5 C  s                 9     -0.486825   1 C  pz        
+
+ Vector  120  Occ=0.000000D+00  E= 1.272657D+00
+              MO Center= -1.2D+00, -3.6D-01, -2.4D-01, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89      1.402821   6 C  s                21      1.016542   2 C  s         
+     6     -0.849258   1 C  s               181     -0.592158  13 H  s         
+   185     -0.560623  15 H  s                85     -0.537331   6 C  s         
+   141      0.512552   9 O  pz              168     -0.492041  11 O  s         
+   114     -0.484452   7 P  dxz             116      0.417278   7 P  dyz       
+
+ Vector  121  Occ=0.000000D+00  E= 1.292732D+00
               MO Center= -8.7D-01, -1.4D-01, -4.3D-01, r^2= 7.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.502251   2 C  s                 6     -1.621938   1 C  s         
-    74     -1.043677   5 C  s               138      0.787421   9 O  s         
-     7     -0.776408   1 C  px               17     -0.747859   2 C  s         
-    89      0.612454   6 C  s                22     -0.576637   2 C  px        
-   140      0.561390   9 O  py              156      0.524234  10 O  pz        
- 
- Vector  122  Occ=0.000000D+00  E= 1.320971D+00
+    21      2.499598   2 C  s                 6     -1.619776   1 C  s         
+    74     -1.043404   5 C  s               138      0.787361   9 O  s         
+     7     -0.775406   1 C  px               17     -0.747356   2 C  s         
+    89      0.612342   6 C  s                22     -0.575819   2 C  px        
+   140      0.561554   9 O  py              156      0.524526  10 O  pz        
+
+ Vector  122  Occ=0.000000D+00  E= 1.320901D+00
               MO Center=  1.1D+00,  1.9D-01,  3.1D-01, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.756205   1 C  py               67     -0.661732   4 Cl dyz       
-    74      0.645618   5 C  s               191      0.601977  18 H  s         
-    45      0.543178   3 Cl dxy               9      0.459737   1 C  pz        
-   123     -0.460897   8 O  s                17      0.426481   2 C  s         
-   108     -0.391041   7 P  s               169      0.380220  11 O  px        
- 
- Vector  123  Occ=0.000000D+00  E= 1.340990D+00
-              MO Center= -1.1D+00,  1.4D-01, -2.2D-01, r^2= 7.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.321905   2 C  s                 7     -1.228134   1 C  px        
-     6     -1.218921   1 C  s                74     -1.200285   5 C  s         
-    89      1.201915   6 C  s               153     -0.713340  10 O  s         
-   138      0.704751   9 O  s               125      0.605312   8 O  py        
-   171      0.596629  11 O  pz                8     -0.589887   1 C  py        
- 
- Vector  124  Occ=0.000000D+00  E= 1.343400D+00
-              MO Center= -8.2D-01,  1.1D-01, -1.4D-01, r^2= 8.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    89     -2.093708   6 C  s                21      1.910384   2 C  s         
-     6     -1.115000   1 C  s                85      0.777460   6 C  s         
-   189      0.641033  17 H  s                40     -0.631754   3 Cl s         
-   170     -0.628462  11 O  py               45      0.537193   3 Cl dxy       
-     7     -0.516518   1 C  px              138     -0.491618   9 O  s         
- 
- Vector  125  Occ=0.000000D+00  E= 1.377116D+00
+     8      0.756662   1 C  py               67     -0.661224   4 Cl dyz       
+    74      0.646386   5 C  s               191      0.601792  18 H  s         
+    45      0.542251   3 Cl dxy               9      0.459779   1 C  pz        
+   123     -0.461650   8 O  s                17      0.427152   2 C  s         
+   108     -0.392192   7 P  s               169      0.380986  11 O  px        
+
+ Vector  123  Occ=0.000000D+00  E= 1.340826D+00
+              MO Center= -1.1D+00,  1.4D-01, -2.1D-01, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      2.298108   2 C  s                89      1.227767   6 C  s         
+     7     -1.221558   1 C  px                6     -1.205020   1 C  s         
+    74     -1.200050   5 C  s               153     -0.715647  10 O  s         
+   138      0.711476   9 O  s               125      0.604255   8 O  py        
+   171      0.601025  11 O  pz                8     -0.588108   1 C  py        
+
+ Vector  124  Occ=0.000000D+00  E= 1.343242D+00
+              MO Center= -7.9D-01,  1.1D-01, -1.5D-01, r^2= 9.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89     -2.078072   6 C  s                21      1.942324   2 C  s         
+     6     -1.132107   1 C  s                85      0.771704   6 C  s         
+    40     -0.638681   3 Cl s               189      0.636402  17 H  s         
+   170     -0.627970  11 O  py               45      0.542094   3 Cl dxy       
+     7     -0.534142   1 C  px              138     -0.481669   9 O  s         
+
+ Vector  125  Occ=0.000000D+00  E= 1.377026D+00
               MO Center=  1.6D+00, -2.0D-01, -1.9D-01, r^2= 7.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.413355   2 C  s                 7     -1.152926   1 C  px        
-     6     -0.945574   1 C  s                89     -0.817365   6 C  s         
-     8      0.688587   1 C  py              191      0.608398  18 H  s         
-    23     -0.602610   2 C  py              109     -0.566645   7 P  px        
-    17     -0.539542   2 C  s                 9      0.535571   1 C  pz        
- 
- Vector  126  Occ=0.000000D+00  E= 1.380928D+00
-              MO Center= -1.3D+00,  2.8D-01, -2.9D-01, r^2= 4.9D+00
+    21      1.409986   2 C  s                 7     -1.152016   1 C  px        
+     6     -0.942595   1 C  s                89     -0.825268   6 C  s         
+     8      0.686681   1 C  py              191      0.606802  18 H  s         
+    23     -0.601591   2 C  py              109     -0.566685   7 P  px        
+    17     -0.539248   2 C  s                 9      0.536214   1 C  pz        
+
+ Vector  126  Occ=0.000000D+00  E= 1.380739D+00
+              MO Center= -1.3D+00,  2.8D-01, -2.9D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    89      1.290251   6 C  s                74     -0.807688   5 C  s         
-    85     -0.550380   6 C  s               126      0.542269   8 O  pz        
-   154      0.519099  10 O  px              125     -0.505044   8 O  py        
-   189     -0.493848  17 H  s               122     -0.404813   8 O  pz        
-   168      0.395254  11 O  s               121      0.374886   8 O  py        
- 
- Vector  127  Occ=0.000000D+00  E= 1.384541D+00
+    89      1.284093   6 C  s                74     -0.808031   5 C  s         
+    85     -0.548125   6 C  s               126      0.540568   8 O  pz        
+   154      0.522200  10 O  px              125     -0.505972   8 O  py        
+   189     -0.492745  17 H  s               122     -0.403675   8 O  pz        
+   168      0.394828  11 O  s               121      0.375528   8 O  py        
+
+ Vector  127  Occ=0.000000D+00  E= 1.384434D+00
               MO Center=  1.8D-01,  3.1D-01,  1.5D-01, r^2= 7.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    89      0.874572   6 C  s                67     -0.625333   4 Cl dyz       
-   123      0.480829   8 O  s               185     -0.446492  15 H  s         
-     7      0.426581   1 C  px               74     -0.424291   5 C  s         
-   154     -0.421379  10 O  px              169     -0.417860  11 O  px        
-    59     -0.392691   4 Cl s               138      0.389497   9 O  s         
- 
- Vector  128  Occ=0.000000D+00  E= 1.406470D+00
+    89      0.875503   6 C  s                67     -0.626579   4 Cl dyz       
+   123      0.479467   8 O  s               185     -0.445529  15 H  s         
+     7      0.425221   1 C  px               74     -0.423897   5 C  s         
+   154     -0.419835  10 O  px              169     -0.417297  11 O  px        
+    59     -0.393120   4 Cl s               138      0.389191   9 O  s         
+
+ Vector  128  Occ=0.000000D+00  E= 1.406258D+00
               MO Center= -1.9D+00, -2.7D-01,  2.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    74      1.320285   5 C  s                89      1.033119   6 C  s         
-   108     -0.890348   7 P  s                70     -0.559033   5 C  s         
-   116      0.518741   7 P  dyz             141     -0.521090   9 O  pz        
-   170     -0.489777  11 O  py              110     -0.453688   7 P  py        
-    85     -0.432995   6 C  s               166      0.434648  11 O  py        
- 
- Vector  129  Occ=0.000000D+00  E= 1.449159D+00
-              MO Center= -1.2D+00, -4.3D-01, -6.3D-02, r^2= 5.9D+00
+    74      1.322257   5 C  s                89      1.033045   6 C  s         
+   108     -0.891189   7 P  s                70     -0.559762   5 C  s         
+   116      0.518971   7 P  dyz             141     -0.520807   9 O  pz        
+   170     -0.489055  11 O  py              110     -0.453876   7 P  py        
+    85     -0.432897   6 C  s               166      0.434266  11 O  py        
+
+ Vector  129  Occ=0.000000D+00  E= 1.448998D+00
+              MO Center= -1.2D+00, -4.4D-01, -6.3D-02, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.379065   2 C  s                 6     -0.968195   1 C  s         
-    89      0.813310   6 C  s               168     -0.675117  11 O  s         
-    74      0.643247   5 C  s               155     -0.604241  10 O  py        
-    23     -0.506363   2 C  py               40     -0.500694   3 Cl s         
-   136     -0.485981   9 O  py              191      0.487407  18 H  s         
- 
- Vector  130  Occ=0.000000D+00  E= 1.458777D+00
+    21      1.380312   2 C  s                 6     -0.970057   1 C  s         
+    89      0.812771   6 C  s               168     -0.675147  11 O  s         
+    74      0.641902   5 C  s               155     -0.604261  10 O  py        
+    23     -0.506594   2 C  py               40     -0.499260   3 Cl s         
+   136     -0.486394   9 O  py              191      0.486924  18 H  s         
+
+ Vector  130  Occ=0.000000D+00  E= 1.458672D+00
               MO Center= -2.7D-01, -3.2D-01, -2.6D-01, r^2= 7.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.284326   2 C  px               40     -1.045668   3 Cl s         
-    21      0.709964   2 C  s                74      0.670055   5 C  s         
-    64      0.660968   4 Cl dxy              23     -0.552316   2 C  py        
-   136      0.515969   9 O  py               24     -0.452903   2 C  pz        
-   139     -0.449573   9 O  px               41      0.430892   3 Cl px        
- 
- Vector  131  Occ=0.000000D+00  E= 1.527649D+00
-              MO Center= -9.5D-02, -8.8D-02, -1.8D-01, r^2= 9.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.224961   2 C  py               59     -1.506299   4 Cl s         
-     7      1.369978   1 C  px                6      1.230165   1 C  s         
-    24      1.204899   2 C  pz              109      0.994454   7 P  px        
-   168      0.936720  11 O  s                22      0.747818   2 C  px        
-     8     -0.738815   1 C  py               89     -0.679347   6 C  s         
- 
- Vector  132  Occ=0.000000D+00  E= 1.544182D+00
-              MO Center= -4.1D-03, -1.8D-01, -1.4D-01, r^2= 6.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.187478   1 C  py               23     -2.024714   2 C  py        
-    22      1.823243   2 C  px               21     -1.762173   2 C  s         
-    59      1.338706   4 Cl s                40     -1.220724   3 Cl s         
-     9      1.187970   1 C  pz               24     -1.186917   2 C  pz        
-     6      0.908023   1 C  s               123     -0.827795   8 O  s         
- 
- Vector  133  Occ=0.000000D+00  E= 1.565045D+00
+    22      1.282577   2 C  px               40     -1.046149   3 Cl s         
+    21      0.714766   2 C  s                74      0.671019   5 C  s         
+    64      0.661130   4 Cl dxy              23     -0.553768   2 C  py        
+   136      0.515489   9 O  py               24     -0.453567   2 C  pz        
+   139     -0.449833   9 O  px               41      0.431224   3 Cl px        
+
+ Vector  131  Occ=0.000000D+00  E= 1.527503D+00
+              MO Center= -9.6D-02, -8.8D-02, -1.8D-01, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      2.222826   2 C  py               59     -1.506040   4 Cl s         
+     7      1.366913   1 C  px                6      1.224942   1 C  s         
+    24      1.203260   2 C  pz              109      0.994871   7 P  px        
+   168      0.936794  11 O  s                22      0.746445   2 C  px        
+     8     -0.738908   1 C  py               89     -0.678997   6 C  s         
+
+ Vector  132  Occ=0.000000D+00  E= 1.543999D+00
+              MO Center= -4.4D-03, -1.8D-01, -1.4D-01, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.187007   1 C  py               23     -2.022752   2 C  py        
+    22      1.824129   2 C  px               21     -1.764658   2 C  s         
+    59      1.338253   4 Cl s                40     -1.220445   3 Cl s         
+     9      1.187687   1 C  pz               24     -1.185781   2 C  pz        
+     6      0.909574   1 C  s               123     -0.827103   8 O  s         
+
+ Vector  133  Occ=0.000000D+00  E= 1.564891D+00
               MO Center= -4.5D-01, -3.6D-01,  2.4D-01, r^2= 7.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      3.203517   2 C  s                 6     -2.891054   1 C  s         
-     7     -2.680700   1 C  px              108     -2.235980   7 P  s         
-    74      2.107675   5 C  s                23     -1.981828   2 C  py        
-    24     -1.377698   2 C  pz               22     -1.261848   2 C  px        
-   171     -0.997941  11 O  pz              111     -0.894102   7 P  pz        
- 
- Vector  134  Occ=0.000000D+00  E= 1.578587D+00
+    21      3.201334   2 C  s                 6     -2.889448   1 C  s         
+     7     -2.680803   1 C  px              108     -2.235916   7 P  s         
+    74      2.107686   5 C  s                23     -1.985194   2 C  py        
+    24     -1.379680   2 C  pz               22     -1.260072   2 C  px        
+   171     -0.997663  11 O  pz              111     -0.893849   7 P  pz        
+
+ Vector  134  Occ=0.000000D+00  E= 1.578457D+00
               MO Center= -1.2D+00, -1.1D-01, -9.6D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.994181   1 C  s                21     -1.908055   2 C  s         
-    22      1.637032   2 C  px              111     -1.423336   7 P  pz        
-   155      1.394793  10 O  py              153     -1.223541  10 O  s         
-     9      1.062558   1 C  pz                8      1.020289   1 C  py        
-    74      0.911211   5 C  s                 7      0.823710   1 C  px        
- 
- Vector  135  Occ=0.000000D+00  E= 1.616312D+00
+     6      1.988397   1 C  s                21     -1.904509   2 C  s         
+    22      1.632707   2 C  px              111     -1.423557   7 P  pz        
+   155      1.395578  10 O  py              153     -1.223770  10 O  s         
+     9      1.062127   1 C  pz                8      1.019037   1 C  py        
+    74      0.910291   5 C  s                 7      0.821691   1 C  px        
+
+ Vector  135  Occ=0.000000D+00  E= 1.616178D+00
               MO Center=  1.4D-01,  3.5D-02, -1.5D-01, r^2= 8.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.906564   1 C  s                22      3.026869   2 C  px        
-    21     -2.918953   2 C  s                89      2.030072   6 C  s         
-     7      1.198514   1 C  px              108     -1.165299   7 P  s         
-   110     -1.097718   7 P  py                8      0.828999   1 C  py        
-     2     -0.735275   1 C  s                40     -0.728919   3 Cl s         
- 
- Vector  136  Occ=0.000000D+00  E= 1.677735D+00
+     6      4.910995   1 C  s                22      3.030746   2 C  px        
+    21     -2.923122   2 C  s                89      2.029061   6 C  s         
+     7      1.199949   1 C  px              108     -1.165267   7 P  s         
+   110     -1.097391   7 P  py                8      0.832190   1 C  py        
+     2     -0.735347   1 C  s                40     -0.729984   3 Cl s         
+
+ Vector  136  Occ=0.000000D+00  E= 1.677574D+00
               MO Center=  5.0D-01, -1.2D-01, -2.5D-02, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   123      0.916613   8 O  s                12      0.784221   1 C  dxz       
-     8     -0.634364   1 C  py               23      0.632181   2 C  py        
-   168     -0.571853  11 O  s                 9     -0.536187   1 C  pz        
-    27     -0.502515   2 C  dxz             138     -0.436279   9 O  s         
-    11     -0.429661   1 C  dxy             124      0.376225   8 O  px        
- 
- Vector  137  Occ=0.000000D+00  E= 1.698020D+00
-              MO Center= -6.7D-01, -1.2D-01, -2.0D-01, r^2= 5.7D+00
+   123      0.915181   8 O  s                12      0.784298   1 C  dxz       
+     8     -0.633334   1 C  py               23      0.631755   2 C  py        
+   168     -0.571041  11 O  s                 9     -0.535298   1 C  pz        
+    27     -0.502508   2 C  dxz             138     -0.435255   9 O  s         
+    11     -0.429844   1 C  dxy             124      0.375436   8 O  px        
+
+ Vector  137  Occ=0.000000D+00  E= 1.697850D+00
+              MO Center= -6.7D-01, -1.2D-01, -2.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   123     -2.447199   8 O  s               108     -2.427605   7 P  s         
-     6      2.303090   1 C  s               138      1.946039   9 O  s         
-    21     -1.772979   2 C  s                 8      1.701623   1 C  py        
-   124     -1.669380   8 O  px               89      1.574084   6 C  s         
-   168      1.442366  11 O  s                 9      1.204446   1 C  pz        
- 
- Vector  138  Occ=0.000000D+00  E= 1.740519D+00
+   123     -2.447269   8 O  s               108     -2.426899   7 P  s         
+     6      2.300067   1 C  s               138      1.946573   9 O  s         
+    21     -1.771625   2 C  s                 8      1.701283   1 C  py        
+   124     -1.669136   8 O  px               89      1.573084   6 C  s         
+   168      1.442958  11 O  s                 9      1.204452   1 C  pz        
+
+ Vector  138  Occ=0.000000D+00  E= 1.740302D+00
               MO Center= -1.8D+00, -1.7D-01,  5.1D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.709390   1 C  s               108     -1.658512   7 P  s         
-    74      1.383138   5 C  s               153      1.326545  10 O  s         
-   138      1.112032   9 O  s                21     -0.845261   2 C  s         
-   168     -0.779506  11 O  s               124     -0.713243   8 O  px        
-    89     -0.528211   6 C  s               171     -0.513593  11 O  pz        
- 
- Vector  139  Occ=0.000000D+00  E= 1.747368D+00
+     6      1.709296   1 C  s               108     -1.658416   7 P  s         
+    74      1.382552   5 C  s               153      1.325804  10 O  s         
+   138      1.112737   9 O  s                21     -0.845505   2 C  s         
+   168     -0.779084  11 O  s               124     -0.713336   8 O  px        
+    89     -0.527692   6 C  s               171     -0.513554  11 O  pz        
+
+ Vector  139  Occ=0.000000D+00  E= 1.747164D+00
               MO Center= -1.5D+00,  4.8D-01, -4.6D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    89      1.772992   6 C  s               138     -1.394342   9 O  s         
-   153     -1.378354  10 O  s               124     -0.980835   8 O  px        
-   110     -0.762446   7 P  py               94      0.665316   6 C  dxy       
-   155     -0.632749  10 O  py              134      0.578673   9 O  s         
-    74      0.559597   5 C  s                91     -0.561898   6 C  py        
- 
- Vector  140  Occ=0.000000D+00  E= 1.769302D+00
-              MO Center= -4.9D-01,  2.5D-01, -2.5D-01, r^2= 5.5D+00
+    89      1.772391   6 C  s               138     -1.392605   9 O  s         
+   153     -1.379662  10 O  s               124     -0.979151   8 O  px        
+   110     -0.760476   7 P  py               94      0.666345   6 C  dxy       
+   155     -0.632987  10 O  py              134      0.578080   9 O  s         
+    91     -0.561555   6 C  py               74      0.556875   5 C  s         
+
+ Vector  140  Occ=0.000000D+00  E= 1.769098D+00
+              MO Center= -4.9D-01,  2.4D-01, -2.5D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   108      1.053487   7 P  s               153     -0.971521  10 O  s         
-     6     -0.904759   1 C  s               124      0.741471   8 O  px        
-    74     -0.701541   5 C  s               111      0.604222   7 P  pz        
-    94      0.590151   6 C  dxy               8     -0.555099   1 C  py        
-    21      0.522371   2 C  s               110      0.523447   7 P  py        
- 
- Vector  141  Occ=0.000000D+00  E= 1.773774D+00
+   108      1.054539   7 P  s               153     -0.969462  10 O  s         
+     6     -0.904244   1 C  s               124      0.743554   8 O  px        
+    74     -0.705169   5 C  s               111      0.605225   7 P  pz        
+    94      0.589632   6 C  dxy               8     -0.555630   1 C  py        
+   110      0.525687   7 P  py               21      0.522207   2 C  s         
+
+ Vector  141  Occ=0.000000D+00  E= 1.773557D+00
               MO Center= -1.9D+00,  1.2D-01,  5.2D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   138      1.872649   9 O  s                89     -1.575316   6 C  s         
-    74     -1.325965   5 C  s               110      1.178256   7 P  py        
-   123     -0.935450   8 O  s               168      0.895598  11 O  s         
-     6      0.876270   1 C  s               153      0.821604  10 O  s         
-    22      0.710764   2 C  px              171      0.691523  11 O  pz        
- 
- Vector  142  Occ=0.000000D+00  E= 1.811308D+00
+   138      1.872902   9 O  s                89     -1.576899   6 C  s         
+    74     -1.325722   5 C  s               110      1.177648   7 P  py        
+   123     -0.935665   8 O  s               168      0.896582  11 O  s         
+     6      0.877537   1 C  s               153      0.824222  10 O  s         
+    22      0.711640   2 C  px              171      0.691461  11 O  pz        
+
+ Vector  142  Occ=0.000000D+00  E= 1.811101D+00
               MO Center= -2.0D+00, -2.2D-01,  5.3D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   168      2.746300  11 O  s                74     -2.447717   5 C  s         
-   138     -1.665474   9 O  s                89      1.454123   6 C  s         
-   153     -1.127618  10 O  s               110     -0.889420   7 P  py        
-   171      0.867614  11 O  pz              164     -0.862969  11 O  s         
-   170     -0.675631  11 O  py               77      0.616220   5 C  pz        
- 
- Vector  143  Occ=0.000000D+00  E= 1.834618D+00
+   168      2.745831  11 O  s                74     -2.447664   5 C  s         
+   138     -1.667201   9 O  s                89      1.453427   6 C  s         
+   153     -1.126663  10 O  s               110     -0.890106   7 P  py        
+   171      0.867758  11 O  pz              164     -0.862770  11 O  s         
+   170     -0.675431  11 O  py               77      0.616393   5 C  pz        
+
+ Vector  143  Occ=0.000000D+00  E= 1.834410D+00
               MO Center= -1.4D+00, -1.9D-02, -8.8D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   153      2.502015  10 O  s               138     -2.015723   9 O  s         
-   110     -1.495531   7 P  py              123     -1.348148   8 O  s         
-     6      1.252332   1 C  s               124     -1.071114   8 O  px        
-    21     -1.053982   2 C  s                 8      1.040207   1 C  py        
-    89     -1.027875   6 C  s               149     -0.863062  10 O  s         
- 
- Vector  144  Occ=0.000000D+00  E= 1.872552D+00
+   153      2.502329  10 O  s               138     -2.015631   9 O  s         
+   110     -1.495485   7 P  py              123     -1.349332   8 O  s         
+     6      1.252975   1 C  s               124     -1.071597   8 O  px        
+    21     -1.054422   2 C  s                 8      1.040613   1 C  py        
+    89     -1.027945   6 C  s               149     -0.863144  10 O  s         
+
+ Vector  144  Occ=0.000000D+00  E= 1.872335D+00
               MO Center= -1.2D+00, -2.9D-01,  2.3D-02, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   123      3.310419   8 O  s               108     -2.001726   7 P  s         
-   138      1.330116   9 O  s               119     -1.097076   8 O  s         
-   111     -1.042486   7 P  pz               74      0.937671   5 C  s         
-    23      0.757370   2 C  py                7      0.664225   1 C  px        
-     8     -0.627727   1 C  py              124     -0.605072   8 O  px        
- 
- Vector  145  Occ=0.000000D+00  E= 1.941163D+00
+   123      3.310974   8 O  s               108     -2.002035   7 P  s         
+   138      1.328858   9 O  s               119     -1.097226   8 O  s         
+   111     -1.042872   7 P  pz               74      0.937123   5 C  s         
+    23      0.757695   2 C  py                7      0.664350   1 C  px        
+     8     -0.627765   1 C  py              124     -0.605480   8 O  px        
+
+ Vector  145  Occ=0.000000D+00  E= 1.940958D+00
               MO Center= -1.8D+00,  4.7D-01, -5.5D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   138      1.058119   9 O  s               153      0.997467  10 O  s         
-   108     -0.936364   7 P  s               123      0.864099   8 O  s         
-   159     -0.663269  10 O  dxz             155     -0.651038  10 O  py        
-    74     -0.646042   5 C  s               168      0.592978  11 O  s         
-    97      0.490386   6 C  dyz             134     -0.439333   9 O  s         
- 
- Vector  146  Occ=0.000000D+00  E= 1.972170D+00
+   138      1.058538   9 O  s               153      0.998463  10 O  s         
+   108     -0.937608   7 P  s               123      0.864373   8 O  s         
+   159     -0.663055  10 O  dxz             155     -0.651383  10 O  py        
+    74     -0.646371   5 C  s               168      0.594320  11 O  s         
+    97      0.490583   6 C  dyz             134     -0.439484   9 O  s         
+
+ Vector  146  Occ=0.000000D+00  E= 1.971983D+00
               MO Center= -1.6D+00,  6.3D-02,  2.3D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   108      3.246162   7 P  s               168     -2.982395  11 O  s         
-   123     -2.145485   8 O  s               153     -2.143382  10 O  s         
-   110      1.545746   7 P  py              164      1.021973  11 O  s         
-   111      0.852682   7 P  pz              124      0.837024   8 O  px        
-   149      0.730037  10 O  s               119      0.683973   8 O  s         
- 
- Vector  147  Occ=0.000000D+00  E= 2.057936D+00
+   108      3.245760   7 P  s               168     -2.982737  11 O  s         
+   123     -2.144959   8 O  s               153     -2.142920  10 O  s         
+   110      1.545916   7 P  py              164      1.022107  11 O  s         
+   111      0.852891   7 P  pz              124      0.837047   8 O  px        
+   149      0.729866  10 O  s               119      0.683816   8 O  s         
+
+ Vector  147  Occ=0.000000D+00  E= 2.057754D+00
               MO Center= -7.5D-01, -4.8D-01, -7.9D-02, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   123     -1.499739   8 O  s               108      1.436650   7 P  s         
-    21     -1.129776   2 C  s                 8      1.099322   1 C  py        
-   138     -0.969228   9 O  s               131      0.875757   8 O  dyz       
-     9      0.755213   1 C  pz                7      0.535829   1 C  px        
-     6      0.511491   1 C  s               119      0.492083   8 O  s         
- 
- Vector  148  Occ=0.000000D+00  E= 2.070540D+00
+   123     -1.499273   8 O  s               108      1.436195   7 P  s         
+    21     -1.129801   2 C  s                 8      1.099064   1 C  py        
+   138     -0.969170   9 O  s               131      0.875745   8 O  dyz       
+     9      0.754995   1 C  pz                7      0.535851   1 C  px        
+     6      0.511635   1 C  s               119      0.491937   8 O  s         
+
+ Vector  148  Occ=0.000000D+00  E= 2.070415D+00
               MO Center=  1.6D+00, -7.4D-02,  4.1D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -0.701376   2 C  dyz              30     -0.664000   2 C  dzz       
-    28      0.653030   2 C  dyy             129      0.369186   8 O  dxz       
-    27      0.312728   2 C  dxz             128     -0.284567   8 O  dxy       
-    46      0.268213   3 Cl dxz               6     -0.261105   1 C  s         
-    89     -0.238583   6 C  s               153      0.219608  10 O  s         
- 
- Vector  149  Occ=0.000000D+00  E= 2.092958D+00
+    29     -0.701309   2 C  dyz              30     -0.663983   2 C  dzz       
+    28      0.653073   2 C  dyy             129      0.369174   8 O  dxz       
+    27      0.312760   2 C  dxz             128     -0.284605   8 O  dxy       
+    46      0.268244   3 Cl dxz               6     -0.261734   1 C  s         
+    89     -0.238555   6 C  s               153      0.219516  10 O  s         
+
+ Vector  149  Occ=0.000000D+00  E= 2.092788D+00
               MO Center= -1.3D+00, -1.1D+00, -4.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   144      1.260666   9 O  dxz               6     -0.912627   1 C  s         
-    21      0.728553   2 C  s                22     -0.521206   2 C  px        
-     8     -0.490085   1 C  py              123      0.452911   8 O  s         
-   130     -0.416979   8 O  dyy             153      0.358339  10 O  s         
-   128     -0.331854   8 O  dxy             132      0.327466   8 O  dzz       
- 
- Vector  150  Occ=0.000000D+00  E= 2.103408D+00
+   144      1.260136   9 O  dxz               6     -0.913291   1 C  s         
+    21      0.729324   2 C  s                22     -0.521611   2 C  px        
+     8     -0.490642   1 C  py              123      0.453589   8 O  s         
+   130     -0.417253   8 O  dyy             153      0.358722  10 O  s         
+   128     -0.331899   8 O  dxy             132      0.327568   8 O  dzz       
+
+ Vector  150  Occ=0.000000D+00  E= 2.103218D+00
               MO Center= -1.6D+00, -4.2D-01, -7.4D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.020012   1 C  s                21     -0.920932   2 C  s         
-   144      0.811408   9 O  dxz             159      0.664972  10 O  dxz       
-   138      0.611328   9 O  s                22      0.591110   2 C  px        
-   158     -0.560351  10 O  dxy               8      0.546541   1 C  py        
-   143     -0.541654   9 O  dxy               7      0.482680   1 C  px        
- 
- Vector  151  Occ=0.000000D+00  E= 2.158112D+00
+     6      1.019200   1 C  s                21     -0.920446   2 C  s         
+   144      0.812236   9 O  dxz             159      0.665001  10 O  dxz       
+   138      0.611058   9 O  s                22      0.590687   2 C  px        
+   158     -0.560320  10 O  dxy               8      0.546322   1 C  py        
+   143     -0.541692   9 O  dxy               7      0.482370   1 C  px        
+
+ Vector  151  Occ=0.000000D+00  E= 2.157936D+00
               MO Center= -1.6D+00, -6.1D-01, -1.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   110      1.545005   7 P  py              138      1.505009   9 O  s         
-   168     -1.262047  11 O  s               123     -0.969128   8 O  s         
-   153     -0.669004  10 O  s               146     -0.653502   9 O  dyz       
-   108      0.615946   7 P  s               142     -0.573490   9 O  dxx       
-     7     -0.541244   1 C  px              134     -0.532745   9 O  s         
- 
- Vector  152  Occ=0.000000D+00  E= 2.206468D+00
+   110      1.544948   7 P  py              138      1.505021   9 O  s         
+   168     -1.262147  11 O  s               123     -0.969161   8 O  s         
+   153     -0.668786  10 O  s               146     -0.653527   9 O  dyz       
+   108      0.615937   7 P  s               142     -0.573574   9 O  dxx       
+     7     -0.541338   1 C  px              134     -0.532736   9 O  s         
+
+ Vector  152  Occ=0.000000D+00  E= 2.206320D+00
               MO Center=  7.8D-01, -1.4D-01, -4.4D-02, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.919910   1 C  s                22      0.938927   2 C  px        
-     8      0.914709   1 C  py               29      0.801424   2 C  dyz       
-    59     -0.710786   4 Cl s               108     -0.659858   7 P  s         
-    14      0.646233   1 C  dyz               2     -0.599197   1 C  s         
-     9      0.553286   1 C  pz              131      0.531367   8 O  dyz       
- 
- Vector  153  Occ=0.000000D+00  E= 2.239121D+00
+     6      1.920356   1 C  s                22      0.939292   2 C  px        
+     8      0.914830   1 C  py               29      0.801164   2 C  dyz       
+    59     -0.710743   4 Cl s               108     -0.659575   7 P  s         
+    14      0.646329   1 C  dyz               2     -0.599192   1 C  s         
+     9      0.553359   1 C  pz              131      0.531398   8 O  dyz       
+
+ Vector  153  Occ=0.000000D+00  E= 2.238941D+00
               MO Center= -7.2D-01, -6.7D-02, -4.8D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.623343   2 C  py              159      0.529113  10 O  dxz       
-   143      0.515594   9 O  dxy              40      0.504724   3 Cl s         
-   114      0.504808   7 P  dxz              59     -0.487630   4 Cl s         
-   158     -0.458792  10 O  dxy             144     -0.442756   9 O  dxz       
-    27      0.402982   2 C  dxz             128     -0.365091   8 O  dxy       
- 
- Vector  154  Occ=0.000000D+00  E= 2.267168D+00
-              MO Center= -2.9D-01, -2.0D-01, -8.2D-02, r^2= 5.7D+00
+    23      0.623219   2 C  py              159      0.529006  10 O  dxz       
+   143      0.515635   9 O  dxy              40      0.504247   3 Cl s         
+   114      0.504916   7 P  dxz              59     -0.487644   4 Cl s         
+   158     -0.458700  10 O  dxy             144     -0.442848   9 O  dxz       
+    27      0.402939   2 C  dxz             128     -0.365273   8 O  dxy       
+
+ Vector  154  Occ=0.000000D+00  E= 2.266999D+00
+              MO Center= -2.9D-01, -2.0D-01, -8.3D-02, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.872326   1 C  px              108      0.758684   7 P  s         
-    21     -0.682231   2 C  s               153      0.554700  10 O  s         
-   104     -0.547844   7 P  s                40     -0.537484   3 Cl s         
-    11      0.507656   1 C  dxy              22      0.491729   2 C  px        
-   131      0.456130   8 O  dyz              23     -0.439461   2 C  py        
- 
- Vector  155  Occ=0.000000D+00  E= 2.290523D+00
+     7      0.872447   1 C  px              108      0.759379   7 P  s         
+    21     -0.683146   2 C  s               153      0.554856  10 O  s         
+   104     -0.548269   7 P  s                40     -0.537418   3 Cl s         
+    11      0.507843   1 C  dxy              22      0.491806   2 C  px        
+   131      0.456024   8 O  dyz              23     -0.439780   2 C  py        
+
+ Vector  155  Occ=0.000000D+00  E= 2.290337D+00
               MO Center= -7.8D-02, -5.7D-01, -3.0D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   108     -1.904328   7 P  s                21      1.749172   2 C  s         
-     7     -1.025476   1 C  px              123      0.936208   8 O  s         
-    40     -0.772089   3 Cl s                14      0.715121   1 C  dyz       
-   109     -0.638457   7 P  px              104      0.633073   7 P  s         
-   124     -0.623833   8 O  px               23     -0.595692   2 C  py        
- 
- Vector  156  Occ=0.000000D+00  E= 2.309598D+00
-              MO Center= -2.3D+00, -2.7D-01,  9.9D-01, r^2= 3.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    82      0.975380   5 C  dyz             168     -0.705589  11 O  s         
-    74      0.585378   5 C  s               176      0.500682  11 O  dyz       
-   164      0.480381  11 O  s                79      0.362453   5 C  dxy       
-   170      0.354959  11 O  py              155      0.347017  10 O  py        
-   182     -0.317458  14 H  s                96      0.309457   6 C  dyy       
- 
- Vector  157  Occ=0.000000D+00  E= 2.318374D+00
-              MO Center= -1.8D+00,  9.5D-01, -4.3D-01, r^2= 4.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   168      0.566354  11 O  s               153      0.554239  10 O  s         
-    97      0.494354   6 C  dyz              96      0.486564   6 C  dyy       
-    93     -0.478172   6 C  dxx              82     -0.453736   5 C  dyz       
-   149     -0.422210  10 O  s                74     -0.397227   5 C  s         
-    89     -0.375568   6 C  s               157     -0.366023  10 O  dxx       
- 
- Vector  158  Occ=0.000000D+00  E= 2.381319D+00
-              MO Center= -2.0D+00, -5.4D-01,  5.7D-03, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   143      0.863713   9 O  dxy             153      0.740741  10 O  s         
-    79     -0.554370   5 C  dxy             104     -0.552702   7 P  s         
-   110     -0.519573   7 P  py              159      0.494825  10 O  dxz       
-   146     -0.453347   9 O  dyz              77      0.431414   5 C  pz        
-    75     -0.424422   5 C  px              111      0.409483   7 P  pz        
- 
- Vector  159  Occ=0.000000D+00  E= 2.391373D+00
-              MO Center= -5.4D-01, -1.8D-01, -4.1D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.796329   1 C  px              153     -0.759473  10 O  s         
-    26      0.681349   2 C  dxy             143      0.677646   9 O  dxy       
-    21     -0.657450   2 C  s                95     -0.567130   6 C  dxz       
-   108      0.549942   7 P  s               155      0.459120  10 O  py        
-   113      0.418011   7 P  dxy             144      0.410596   9 O  dxz       
- 
- Vector  160  Occ=0.000000D+00  E= 2.425381D+00
+   108     -1.904069   7 P  s                21      1.748370   2 C  s         
+     7     -1.025043   1 C  px              123      0.935909   8 O  s         
+    40     -0.772338   3 Cl s                14      0.715479   1 C  dyz       
+   109     -0.638295   7 P  px              104      0.632727   7 P  s         
+   124     -0.624094   8 O  px               23     -0.595950   2 C  py        
+
+ Vector  156  Occ=0.000000D+00  E= 2.309366D+00
+              MO Center= -2.3D+00, -2.6D-01,  9.9D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    82      0.974174   5 C  dyz             168     -0.703678  11 O  s         
+    74      0.584324   5 C  s               176      0.499619  11 O  dyz       
+   164      0.479468  11 O  s                79      0.362064   5 C  dxy       
+   170      0.354295  11 O  py              155      0.347908  10 O  py        
+   182     -0.317130  14 H  s                96      0.310866   6 C  dyy       
+
+ Vector  157  Occ=0.000000D+00  E= 2.318116D+00
+              MO Center= -1.8D+00,  9.4D-01, -4.3D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      0.567897  11 O  s               153      0.553205  10 O  s         
+    97      0.493579   6 C  dyz              96      0.485648   6 C  dyy       
+    93     -0.477618   6 C  dxx              82     -0.456491   5 C  dyz       
+   149     -0.421442  10 O  s                74     -0.398693   5 C  s         
+    89     -0.374268   6 C  s               157     -0.365556  10 O  dxx       
+
+ Vector  158  Occ=0.000000D+00  E= 2.381109D+00
+              MO Center= -2.0D+00, -5.4D-01,  5.5D-03, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   143      0.862817   9 O  dxy             153      0.741659  10 O  s         
+    79     -0.554555   5 C  dxy             104     -0.553034   7 P  s         
+   110     -0.519575   7 P  py              159      0.495435  10 O  dxz       
+   146     -0.453594   9 O  dyz              77      0.431452   5 C  pz        
+    75     -0.424571   5 C  px              111      0.409682   7 P  pz        
+
+ Vector  159  Occ=0.000000D+00  E= 2.391186D+00
+              MO Center= -5.4D-01, -1.8D-01, -4.2D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.796552   1 C  px              153     -0.759060  10 O  s         
+    26      0.680852   2 C  dxy             143      0.678716   9 O  dxy       
+    21     -0.657354   2 C  s                95     -0.567842   6 C  dxz       
+   108      0.550501   7 P  s               155      0.458799  10 O  py        
+   113      0.418351   7 P  dxy             144      0.410880   9 O  dxz       
+
+ Vector  160  Occ=0.000000D+00  E= 2.425177D+00
               MO Center= -1.7D+00, -4.2D-01,  8.0D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    79      0.862972   5 C  dxy              21      0.591343   2 C  s         
-   168     -0.562876  11 O  s                82     -0.545530   5 C  dyz       
-   146     -0.501856   9 O  dyz              75      0.494331   5 C  px        
-   173      0.483911  11 O  dxy             182     -0.442318  14 H  s         
-   169     -0.432420  11 O  px              175      0.409737  11 O  dyy       
- 
- Vector  161  Occ=0.000000D+00  E= 2.441941D+00
+    79      0.862878   5 C  dxy              21      0.591476   2 C  s         
+   168     -0.562543  11 O  s                82     -0.545166   5 C  dyz       
+   146     -0.502294   9 O  dyz              75      0.494274   5 C  px        
+   173      0.483797  11 O  dxy             182     -0.442441  14 H  s         
+   169     -0.432268  11 O  px              175      0.409668  11 O  dyy       
+
+ Vector  161  Occ=0.000000D+00  E= 2.441677D+00
               MO Center= -2.0D+00,  1.1D+00, -5.6D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    95      0.919618   6 C  dxz             158     -0.769252  10 O  dxy       
-    94     -0.642946   6 C  dxy             159     -0.602264  10 O  dxz       
-    90      0.591414   6 C  px              184     -0.438427  15 H  s         
-   188      0.427024  17 H  s                93      0.325469   6 C  dxx       
-   154     -0.319633  10 O  px               82     -0.309462   5 C  dyz       
- 
- Vector  162  Occ=0.000000D+00  E= 2.472193D+00
+    95      0.919463   6 C  dxz             158     -0.769059  10 O  dxy       
+    94     -0.642715   6 C  dxy             159     -0.602711  10 O  dxz       
+    90      0.591492   6 C  px              184     -0.438574  15 H  s         
+   188      0.427017  17 H  s                93      0.325703   6 C  dxx       
+   154     -0.319828  10 O  px               82     -0.309479   5 C  dyz       
+
+ Vector  162  Occ=0.000000D+00  E= 2.471967D+00
               MO Center= -1.0D+00,  2.5D-01,  1.7D-01, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   108     -0.687317   7 P  s                79      0.671577   5 C  dxy       
-    27      0.605198   2 C  dxz              80      0.548835   5 C  dxz       
-   153      0.535519  10 O  s                75      0.484620   5 C  px        
-    98      0.453930   6 C  dzz              22     -0.443462   2 C  px        
-    14      0.434191   1 C  dyz             173      0.414718  11 O  dxy       
- 
- Vector  163  Occ=0.000000D+00  E= 2.498738D+00
-              MO Center= -8.8D-01, -1.6D-01,  2.9D-01, r^2= 6.6D+00
+   108     -0.686222   7 P  s                79      0.671884   5 C  dxy       
+    27      0.604344   2 C  dxz              80      0.549366   5 C  dxz       
+   153      0.535454  10 O  s                75      0.484769   5 C  px        
+    98      0.454005   6 C  dzz              22     -0.443474   2 C  px        
+    14      0.433255   1 C  dyz             173      0.415024  11 O  dxy       
+
+ Vector  163  Occ=0.000000D+00  E= 2.498536D+00
+              MO Center= -8.8D-01, -1.7D-01,  2.9D-01, r^2= 6.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.342569   2 C  s               168     -0.932603  11 O  s         
-     6     -0.722878   1 C  s               123     -0.664780   8 O  s         
-    29      0.561008   2 C  dyz              80      0.557229   5 C  dxz       
-    14     -0.548244   1 C  dyz              27     -0.545336   2 C  dxz       
-   108      0.527800   7 P  s                95      0.473467   6 C  dxz       
- 
- Vector  164  Occ=0.000000D+00  E= 2.512892D+00
+    21      1.342418   2 C  s               168     -0.932360  11 O  s         
+     6     -0.722740   1 C  s               123     -0.664769   8 O  s         
+    29      0.561285   2 C  dyz              80      0.556729   5 C  dxz       
+    14     -0.548603   1 C  dyz              27     -0.546262   2 C  dxz       
+   108      0.528279   7 P  s                95      0.472946   6 C  dxz       
+
+ Vector  164  Occ=0.000000D+00  E= 2.512703D+00
               MO Center= -1.1D+00, -3.6D-01, -2.1D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   146      0.742713   9 O  dyz             116      0.681728   7 P  dyz       
-    26     -0.542037   2 C  dxy              97     -0.501022   6 C  dyz       
-    22      0.495482   2 C  px               89     -0.455741   6 C  s         
-     7      0.450594   1 C  px               27     -0.423489   2 C  dxz       
-   145     -0.413456   9 O  dyy             108      0.392056   7 P  s         
- 
- Vector  165  Occ=0.000000D+00  E= 2.577325D+00
+   146      0.742537   9 O  dyz             116      0.681523   7 P  dyz       
+    26     -0.542196   2 C  dxy              97     -0.501110   6 C  dyz       
+    22      0.495619   2 C  px               89     -0.455660   6 C  s         
+     7      0.450293   1 C  px               27     -0.424131   2 C  dxz       
+   145     -0.413374   9 O  dyy             108      0.392214   7 P  s         
+
+ Vector  165  Occ=0.000000D+00  E= 2.577150D+00
               MO Center=  5.3D-01, -1.5D-01, -8.9D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   128     -0.788310   8 O  dxy              21     -0.760886   2 C  s         
-    27     -0.755442   2 C  dxz               6      0.717718   1 C  s         
-   108     -0.638287   7 P  s                29     -0.621223   2 C  dyz       
-    15     -0.571766   1 C  dzz             129      0.526311   8 O  dxz       
-    26      0.523278   2 C  dxy              13      0.505487   1 C  dyy       
- 
- Vector  166  Occ=0.000000D+00  E= 2.588935D+00
+   128      0.788278   8 O  dxy              21      0.759594   2 C  s         
+    27      0.755235   2 C  dxz               6     -0.716582   1 C  s         
+   108      0.637581   7 P  s                29      0.620827   2 C  dyz       
+    15      0.571782   1 C  dzz             129     -0.526396   8 O  dxz       
+    26     -0.523770   2 C  dxy              13     -0.505414   1 C  dyy       
+
+ Vector  166  Occ=0.000000D+00  E= 2.588753D+00
               MO Center= -2.4D-01, -4.7D-01,  2.9D-01, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.327330   2 C  s                 6     -1.664380   1 C  s         
-   123     -1.155570   8 O  s                22     -1.014274   2 C  px        
-   108      0.772656   7 P  s               131     -0.762110   8 O  dyz       
-    29      0.720014   2 C  dyz              80     -0.703310   5 C  dxz       
-     7     -0.672062   1 C  px              143     -0.664944   9 O  dxy       
- 
- Vector  167  Occ=0.000000D+00  E= 2.637491D+00
+    21      2.327713   2 C  s                 6     -1.664497   1 C  s         
+   123     -1.155975   8 O  s                22     -1.014168   2 C  px        
+   108      0.773202   7 P  s               131     -0.762089   8 O  dyz       
+    29      0.720388   2 C  dyz              80     -0.703682   5 C  dxz       
+     7     -0.671895   1 C  px              143     -0.664575   9 O  dxy       
+
+ Vector  167  Occ=0.000000D+00  E= 2.637262D+00
               MO Center= -1.6D+00,  1.9D-01,  3.0D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   168      0.880950  11 O  s               104     -0.873794   7 P  s         
-    80      0.800149   5 C  dxz             153      0.730148  10 O  s         
-    21      0.671274   2 C  s               173     -0.550048  11 O  dxy       
-    97      0.503072   6 C  dyz               6     -0.488605   1 C  s         
-    94      0.474327   6 C  dxy             159      0.460459  10 O  dxz       
- 
- Vector  168  Occ=0.000000D+00  E= 2.666341D+00
-              MO Center= -2.3D+00,  1.4D-01,  7.1D-01, r^2= 4.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    95      0.812254   6 C  dxz              81      0.747059   5 C  dyy       
-   158      0.508198  10 O  dxy              80     -0.473457   5 C  dxz       
-   123     -0.464925   8 O  s                94      0.447868   6 C  dxy       
-   180     -0.442291  13 H  s                78     -0.432352   5 C  dxx       
-   174     -0.390842  11 O  dxz             188      0.379111  17 H  s         
- 
- Vector  169  Occ=0.000000D+00  E= 2.678178D+00
-              MO Center= -2.2D+00,  7.4D-01, -1.7D-02, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    95      0.903885   6 C  dxz             158      0.751471  10 O  dxy       
-    94      0.661038   6 C  dxy              80      0.630546   5 C  dxz       
-   174      0.589321  11 O  dxz              97     -0.447191   6 C  dyz       
-    81     -0.438030   5 C  dyy             188      0.407354  17 H  s         
-   153     -0.360992  10 O  s               108      0.341630   7 P  s         
- 
- Vector  170  Occ=0.000000D+00  E= 2.690875D+00
+   168      0.880320  11 O  s               104     -0.873284   7 P  s         
+    80      0.799334   5 C  dxz             153      0.730226  10 O  s         
+    21      0.673081   2 C  s               173     -0.549748  11 O  dxy       
+    97      0.503475   6 C  dyz               6     -0.489821   1 C  s         
+    94      0.474815   6 C  dxy             159      0.460818  10 O  dxz       
+
+ Vector  168  Occ=0.000000D+00  E= 2.666092D+00
+              MO Center= -2.3D+00,  1.5D-01,  7.0D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.814704   6 C  dxz              81      0.745679   5 C  dyy       
+   158      0.510435  10 O  dxy              80     -0.471931   5 C  dxz       
+   123     -0.464706   8 O  s                94      0.449640   6 C  dxy       
+   180     -0.441415  13 H  s                78     -0.431389   5 C  dxx       
+   174     -0.389235  11 O  dxz             188      0.380233  17 H  s         
+
+ Vector  169  Occ=0.000000D+00  E= 2.677923D+00
+              MO Center= -2.2D+00,  7.4D-01, -1.1D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.901567   6 C  dxz             158      0.750671  10 O  dxy       
+    94      0.660494   6 C  dxy              80      0.631168   5 C  dxz       
+   174      0.590522  11 O  dxz              97     -0.445429   6 C  dyz       
+    81     -0.440410   5 C  dyy             188      0.406146  17 H  s         
+   153     -0.359402  10 O  s               108      0.341682   7 P  s         
+
+ Vector  170  Occ=0.000000D+00  E= 2.690625D+00
               MO Center= -1.9D+00,  8.5D-01, -3.7D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   168     -0.883695  11 O  s                97      0.807993   6 C  dyz       
-    94      0.663858   6 C  dxy             173      0.563306  11 O  dxy       
-   123     -0.556880   8 O  s                80     -0.521691   5 C  dxz       
-   158      0.466895  10 O  dxy              93      0.462710   6 C  dxx       
-   104      0.429731   7 P  s               184     -0.372412  15 H  s         
- 
- Vector  171  Occ=0.000000D+00  E= 2.728036D+00
+   168     -0.883895  11 O  s                97      0.807729   6 C  dyz       
+    94      0.662927   6 C  dxy             173      0.564377  11 O  dxy       
+   123     -0.556572   8 O  s                80     -0.523158   5 C  dxz       
+   158      0.466286  10 O  dxy              93      0.462262   6 C  dxx       
+   104      0.430078   7 P  s               184     -0.371893  15 H  s         
+
+ Vector  171  Occ=0.000000D+00  E= 2.727842D+00
               MO Center= -1.5D+00, -1.1D-01,  3.5D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   123      1.469283   8 O  s               108     -1.307847   7 P  s         
-   153      1.228521  10 O  s               124     -0.988370   8 O  px        
-    80     -0.740883   5 C  dxz             104     -0.717548   7 P  s         
-   173      0.614912  11 O  dxy             168      0.584798  11 O  s         
-   119     -0.574881   8 O  s               174     -0.564952  11 O  dxz       
- 
- Vector  172  Occ=0.000000D+00  E= 2.775405D+00
+   123      1.469587   8 O  s               108     -1.308105   7 P  s         
+   153      1.228884  10 O  s               124     -0.988524   8 O  px        
+    80     -0.740571   5 C  dxz             104     -0.718068   7 P  s         
+   173      0.614644  11 O  dxy             168      0.585581  11 O  s         
+   119     -0.574966   8 O  s               174     -0.565288  11 O  dxz       
+
+ Vector  172  Occ=0.000000D+00  E= 2.775229D+00
               MO Center=  6.8D-01, -2.4D-01, -5.9D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.357033   1 C  dxz              11     -0.821408   1 C  dxy       
-    27      0.739849   2 C  dxz             129      0.742880   8 O  dxz       
-   132     -0.437019   8 O  dzz             128     -0.389001   8 O  dxy       
-   108     -0.383876   7 P  s                26     -0.321368   2 C  dxy       
-   130      0.311677   8 O  dyy              29      0.304255   2 C  dyz       
- 
- Vector  173  Occ=0.000000D+00  E= 2.881187D+00
-              MO Center= -1.1D+00, -3.3D-02,  1.8D-02, r^2= 4.8D+00
+    12      1.357041   1 C  dxz              11     -0.821441   1 C  dxy       
+    27      0.739922   2 C  dxz             129      0.742854   8 O  dxz       
+   132     -0.436991   8 O  dzz             128     -0.389004   8 O  dxy       
+   108     -0.383685   7 P  s                26     -0.321406   2 C  dxy       
+   130      0.311695   8 O  dyy              29      0.304273   2 C  dyz       
+
+ Vector  173  Occ=0.000000D+00  E= 2.881015D+00
+              MO Center= -1.1D+00, -3.3D-02,  1.9D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   168      1.659818  11 O  s               153      1.245433  10 O  s         
-   105      1.121717   7 P  px               21      0.983656   2 C  s         
-   174     -0.879557  11 O  dxz             123     -0.818725   8 O  s         
-     7     -0.785952   1 C  px              114      0.729195   7 P  dxz       
-   124      0.730558   8 O  px                6     -0.720010   1 C  s         
- 
- Vector  174  Occ=0.000000D+00  E= 2.935613D+00
+   168      1.659953  11 O  s               153      1.245399  10 O  s         
+   105      1.121818   7 P  px               21      0.983479   2 C  s         
+   174     -0.879581  11 O  dxz             123     -0.819161   8 O  s         
+     7     -0.785958   1 C  px              114      0.729315   7 P  dxz       
+   124      0.730569   8 O  px                6     -0.719755   1 C  s         
+
+ Vector  174  Occ=0.000000D+00  E= 2.935422D+00
               MO Center= -2.1D+00,  1.4D-01, -1.6D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   168      2.155077  11 O  s               153     -1.530404  10 O  s         
-   107     -1.206500   7 P  pz              161      0.991820  10 O  dyz       
-   114      0.893026   7 P  dxz               6      0.858036   1 C  s         
-    74     -0.828932   5 C  s               174     -0.813435  11 O  dxz       
-   116     -0.793661   7 P  dyz              21     -0.782310   2 C  s         
- 
- Vector  175  Occ=0.000000D+00  E= 3.002600D+00
+   168      2.155002  11 O  s               153     -1.530640  10 O  s         
+   107     -1.206503   7 P  pz              161      0.991852  10 O  dyz       
+   114      0.892929   7 P  dxz               6      0.857824   1 C  s         
+    74     -0.828951   5 C  s               174     -0.813311  11 O  dxz       
+   116     -0.793710   7 P  dyz              21     -0.782240   2 C  s         
+
+ Vector  175  Occ=0.000000D+00  E= 3.002428D+00
               MO Center=  3.0D-01, -8.7D-02, -1.4D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      3.168698   1 C  s               123     -2.361967   8 O  s         
-    21     -2.223389   2 C  s               153      1.211064  10 O  s         
-    22      1.165567   2 C  px               14      1.046317   1 C  dyz       
-     8      1.010333   1 C  py              119      0.790103   8 O  s         
-    25     -0.701696   2 C  dxx               9      0.605119   1 C  pz        
- 
- Vector  176  Occ=0.000000D+00  E= 3.062035D+00
+     6      3.168662   1 C  s               123     -2.362003   8 O  s         
+    21     -2.223495   2 C  s               153      1.211075  10 O  s         
+    22      1.165581   2 C  px               14      1.046296   1 C  dyz       
+     8      1.010387   1 C  py              119      0.790084   8 O  s         
+    25     -0.701735   2 C  dxx               9      0.605199   1 C  pz        
+
+ Vector  176  Occ=0.000000D+00  E= 3.061825D+00
               MO Center= -2.0D+00,  2.8D-01, -5.5D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   153      1.759615  10 O  s                89     -1.423016   6 C  s         
-   138     -1.268936   9 O  s               155      1.131010  10 O  py        
-     6     -0.982814   1 C  s                74     -0.950540   5 C  s         
-   108      0.899234   7 P  s               171      0.795841  11 O  pz        
-   176     -0.791358  11 O  dyz              97     -0.760788   6 C  dyz       
- 
- Vector  177  Occ=0.000000D+00  E= 3.147794D+00
+   153      1.759455  10 O  s                89     -1.423224   6 C  s         
+   138     -1.268101   9 O  s               155      1.131360  10 O  py        
+     6     -0.982960   1 C  s                74     -0.950571   5 C  s         
+   108      0.899300   7 P  s               171      0.796058  11 O  pz        
+   176     -0.791504  11 O  dyz              97     -0.760790   6 C  dyz       
+
+ Vector  177  Occ=0.000000D+00  E= 3.147600D+00
               MO Center= -1.5D+00, -3.0D-01,  4.9D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    74      1.458834   5 C  s                21      1.293156   2 C  s         
-   176      1.269168  11 O  dyz             171     -1.261635  11 O  pz        
-     6     -1.243926   1 C  s               168     -1.113036  11 O  s         
-     7     -1.061806   1 C  px               82     -0.961589   5 C  dyz       
-    22     -0.904996   2 C  px              107     -0.748816   7 P  pz        
- 
- Vector  178  Occ=0.000000D+00  E= 3.177965D+00
+    74      1.458854   5 C  s                21      1.292764   2 C  s         
+   176      1.269204  11 O  dyz             171     -1.261604  11 O  pz        
+     6     -1.243618   1 C  s               168     -1.113170  11 O  s         
+     7     -1.061420   1 C  px               82     -0.961580   5 C  dyz       
+    22     -0.904753   2 C  px              107     -0.748756   7 P  pz        
+
+ Vector  178  Occ=0.000000D+00  E= 3.177808D+00
               MO Center= -1.4D+00, -7.7D-01, -7.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   138      2.157760   9 O  s               106      1.539263   7 P  py        
-   140      1.254553   9 O  py              123     -1.217973   8 O  s         
-   146      1.068697   9 O  dyz              89     -0.888328   6 C  s         
-   116     -0.871306   7 P  dyz             155      0.820744  10 O  py        
-   145      0.812236   9 O  dyy             161      0.810740  10 O  dyz       
- 
- Vector  179  Occ=0.000000D+00  E= 3.200337D+00
+   138      2.158556   9 O  s               106      1.539701   7 P  py        
+   140      1.255030   9 O  py              123     -1.218001   8 O  s         
+   146      1.069149   9 O  dyz              89     -0.887659   6 C  s         
+   116     -0.871402   7 P  dyz             155      0.820097  10 O  py        
+   145      0.812494   9 O  dyy             161      0.810241  10 O  dyz       
+
+ Vector  179  Occ=0.000000D+00  E= 3.200161D+00
               MO Center= -2.0D-01, -1.5D-01, -1.3D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.482929   1 C  px               21     -1.213268   2 C  s         
-   123      1.178622   8 O  s                11      1.060897   1 C  dxy       
-    22      0.985468   2 C  px                6      0.884913   1 C  s         
-    26     -0.814228   2 C  dxy             155      0.811763  10 O  py        
-   161      0.776628  10 O  dyz             124      0.732419   8 O  px        
- 
- Vector  180  Occ=0.000000D+00  E= 3.291540D+00
+     7      1.483270   1 C  px               21     -1.213745   2 C  s         
+   123      1.178653   8 O  s                11      1.061125   1 C  dxy       
+    22      0.985879   2 C  px                6      0.885408   1 C  s         
+    26     -0.814482   2 C  dxy             155      0.811331  10 O  py        
+   161      0.776269  10 O  dyz             124      0.732568   8 O  px        
+
+ Vector  180  Occ=0.000000D+00  E= 3.291376D+00
               MO Center=  5.1D-01, -2.6D-01, -3.4D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.226651   1 C  s               123     -1.717719   8 O  s         
-   124     -1.539160   8 O  px              128      1.301266   8 O  dxy       
-   129      1.061259   8 O  dxz              21     -0.926036   2 C  s         
-     8      0.855933   1 C  py               10      0.829747   1 C  dxx       
-    11     -0.799185   1 C  dxy              26     -0.709612   2 C  dxy       
- 
- Vector  181  Occ=0.000000D+00  E= 3.890224D+00
+     6      2.226539   1 C  s               123     -1.717596   8 O  s         
+   124     -1.539149   8 O  px              128      1.301261   8 O  dxy       
+   129      1.061258   8 O  dxz              21     -0.926023   2 C  s         
+     8      0.855914   1 C  py               10      0.829705   1 C  dxx       
+    11     -0.799183   1 C  dxy              26     -0.709627   2 C  dxy       
+
+ Vector  181  Occ=0.000000D+00  E= 3.890049D+00
               MO Center= -1.7D+00, -3.9D-01, -3.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   104      6.921340   7 P  s               115     -3.201150   7 P  dyy       
-   117     -3.191897   7 P  dzz             112     -3.161317   7 P  dxx       
-   100     -0.686137   7 P  s               138     -0.571360   9 O  s         
-   123      0.508333   8 O  s               145      0.351451   9 O  dyy       
-   174     -0.350378  11 O  dxz               7      0.341279   1 C  px        
- 
- Vector  182  Occ=0.000000D+00  E= 4.189197D+00
+   104      6.921347   7 P  s               115     -3.201153   7 P  dyy       
+   117     -3.191898   7 P  dzz             112     -3.161322   7 P  dxx       
+   100     -0.686136   7 P  s               138     -0.571284   9 O  s         
+   123      0.508408   8 O  s               145      0.351442   9 O  dyy       
+   174     -0.350372  11 O  dxz               7      0.341268   1 C  px        
+
+ Vector  182  Occ=0.000000D+00  E= 4.189019D+00
               MO Center= -2.0D+00, -4.9D-02,  1.8D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   168      3.627258  11 O  s               153     -2.113492  10 O  s         
-   123     -2.061304   8 O  s               138      1.556201   9 O  s         
-   175     -1.334603  11 O  dyy             172     -1.292307  11 O  dxx       
-   177     -1.179158  11 O  dzz             157      0.802959  10 O  dxx       
-   130      0.771712   8 O  dyy             132      0.735529   8 O  dzz       
- 
- Vector  183  Occ=0.000000D+00  E= 4.308884D+00
+   168      3.627202  11 O  s               153     -2.113758  10 O  s         
+   123     -2.061281   8 O  s               138      1.555835   9 O  s         
+   175     -1.334580  11 O  dyy             172     -1.292294  11 O  dxx       
+   177     -1.179136  11 O  dzz             157      0.803058  10 O  dxx       
+   130      0.771709   8 O  dyy             132      0.735530   8 O  dzz       
+
+ Vector  183  Occ=0.000000D+00  E= 4.308702D+00
               MO Center= -1.8D+00, -5.1D-01, -1.1D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   138      4.238344   9 O  s               153      3.664689  10 O  s         
-   108     -2.160409   7 P  s               142     -1.391481   9 O  dxx       
-   147     -1.359599   9 O  dzz             157     -1.204638  10 O  dxx       
-   162     -1.134817  10 O  dzz             145     -1.123417   9 O  dyy       
-   160     -0.982561  10 O  dyy              85      0.873692   6 C  s         
- 
- Vector  184  Occ=0.000000D+00  E= 4.355021D+00
+   138      4.238381   9 O  s               153      3.664259  10 O  s         
+   108     -2.160475   7 P  s               142     -1.391506   9 O  dxx       
+   147     -1.359624   9 O  dzz             157     -1.204498  10 O  dxx       
+   162     -1.134684  10 O  dzz             145     -1.123457   9 O  dyy       
+   160     -0.982387  10 O  dyy              85      0.874021   6 C  s         
+
+ Vector  184  Occ=0.000000D+00  E= 4.354831D+00
               MO Center= -1.4D+00, -2.1D-01, -5.0D-01, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   123      3.407964   8 O  s               153     -3.225731  10 O  s         
-   138      2.936410   9 O  s               168     -1.475441  11 O  s         
-   110      1.112624   7 P  py              157      1.107383  10 O  dxx       
-   130     -1.054582   8 O  dyy             132     -1.059554   8 O  dzz       
-   162      1.048984  10 O  dzz             160      0.999807  10 O  dyy       
- 
- Vector  185  Occ=0.000000D+00  E= 4.407034D+00
+   123      3.407905   8 O  s               153     -3.225782  10 O  s         
+   138      2.936228   9 O  s               168     -1.475426  11 O  s         
+   110      1.112576   7 P  py              157      1.107407  10 O  dxx       
+   130     -1.054577   8 O  dyy             132     -1.059551   8 O  dzz       
+   162      1.049005  10 O  dzz             160      0.999806  10 O  dyy       
+
+ Vector  185  Occ=0.000000D+00  E= 4.406927D+00
               MO Center=  2.1D+00, -7.0D-02,  3.3D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.350716   2 C  s                36      1.926430   3 Cl s         
-    55      1.825241   4 Cl s                21      1.749912   2 C  s         
-    25     -1.536285   2 C  dxx              30     -1.480206   2 C  dzz       
-    28     -1.422801   2 C  dyy               2      1.097662   1 C  s         
-    49     -0.844172   3 Cl dzz              47     -0.824958   3 Cl dyy       
- 
- Vector  186  Occ=0.000000D+00  E= 4.511595D+00
+    17      2.350896   2 C  s                36      1.925752   3 Cl s         
+    55      1.824299   4 Cl s                21      1.749857   2 C  s         
+    25     -1.536395   2 C  dxx              30     -1.480301   2 C  dzz       
+    28     -1.422910   2 C  dyy               2      1.098015   1 C  s         
+    49     -0.843876   3 Cl dzz              47     -0.824658   3 Cl dyy       
+
+ Vector  186  Occ=0.000000D+00  E= 4.511425D+00
               MO Center= -1.2D+00, -1.6D-01,  6.7D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   123      4.677267   8 O  s               168      3.560056  11 O  s         
-   108     -2.437529   7 P  s               153      1.395239  10 O  s         
-   130     -1.348852   8 O  dyy             132     -1.347511   8 O  dzz       
-   110     -1.323975   7 P  py               70      1.302199   5 C  s         
-   127     -1.260609   8 O  dxx             172     -0.995529  11 O  dxx       
- 
- Vector  187  Occ=0.000000D+00  E= 4.660020D+00
-              MO Center=  5.3D-01,  2.2D-01, -1.3D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   123      2.218343   8 O  s                 2      2.169176   1 C  s         
-    55     -2.168225   4 Cl s                10     -1.689083   1 C  dxx       
-    13     -1.406959   1 C  dyy              15     -1.360864   1 C  dzz       
-   168      1.287502  11 O  s               108     -1.157499   7 P  s         
-     6      1.146927   1 C  s                85      1.143709   6 C  s         
- 
- Vector  188  Occ=0.000000D+00  E= 4.664701D+00
-              MO Center= -1.5D+00,  1.4D+00, -7.2D-01, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    85      2.438823   6 C  s                89      2.126736   6 C  s         
-    96     -1.730248   6 C  dyy              98     -1.593663   6 C  dzz       
-    93     -1.562652   6 C  dxx             138     -1.476298   9 O  s         
-   153     -1.277351  10 O  s                 2     -0.996429   1 C  s         
-    55      0.967958   4 Cl s                10      0.794968   1 C  dxx       
- 
- Vector  189  Occ=0.000000D+00  E= 4.687673D+00
+   123      4.677169   8 O  s               168      3.559498  11 O  s         
+   108     -2.437423   7 P  s               153      1.395008  10 O  s         
+   130     -1.348815   8 O  dyy             132     -1.347487   8 O  dzz       
+   110     -1.323744   7 P  py               70      1.302638   5 C  s         
+   127     -1.260571   8 O  dxx             172     -0.995376  11 O  dxx       
+
+ Vector  187  Occ=0.000000D+00  E= 4.659847D+00
+              MO Center=  4.9D-01,  2.4D-01, -1.4D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      2.213474   8 O  s                 2      2.155208   1 C  s         
+    55     -2.151379   4 Cl s                10     -1.678090   1 C  dxx       
+    13     -1.397715   1 C  dyy              15     -1.351872   1 C  dzz       
+   168      1.291659  11 O  s                85      1.178716   6 C  s         
+   108     -1.148898   7 P  s                 6      1.138058   1 C  s         
+
+ Vector  188  Occ=0.000000D+00  E= 4.664419D+00
+              MO Center= -1.5D+00,  1.4D+00, -7.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    85      2.422540   6 C  s                89      2.111184   6 C  s         
+    96     -1.718616   6 C  dyy              98     -1.582490   6 C  dzz       
+    93     -1.551761   6 C  dxx             138     -1.480005   9 O  s         
+   153     -1.279600  10 O  s                 2     -1.027671   1 C  s         
+    55      0.998280   4 Cl s                10      0.819361   1 C  dxx       
+
+ Vector  189  Occ=0.000000D+00  E= 4.687444D+00
               MO Center= -2.3D+00, -6.2D-01,  1.5D+00, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   168     -2.558157  11 O  s                70      2.444957   5 C  s         
-    74      2.252209   5 C  s                83     -1.692847   5 C  dzz       
-    81     -1.661401   5 C  dyy              78     -1.581003   5 C  dxx       
-   153     -1.467534  10 O  s               123     -1.441674   8 O  s         
-   110      0.877879   7 P  py              108      0.856935   7 P  s         
- 
+   168     -2.559371  11 O  s                70      2.445201   5 C  s         
+    74      2.252566   5 C  s                83     -1.693032   5 C  dzz       
+    81     -1.661578   5 C  dyy              78     -1.581172   5 C  dxx       
+   153     -1.466875  10 O  s               123     -1.442434   8 O  s         
+   110      0.878547   7 P  py              108      0.857069   7 P  s         
+
  Vector  190  Occ=0.000000D+00  E= 4.725359D+00
-              MO Center=  3.0D+00, -5.0D-02,  7.6D-03, r^2= 2.8D+00
+              MO Center=  3.0D+00, -5.0D-02,  7.7D-03, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      4.269581   3 Cl s                55     -3.340389   4 Cl s         
-    44     -1.946474   3 Cl dxx              47     -1.928974   3 Cl dyy       
-    49     -1.929895   3 Cl dzz              66      1.531710   4 Cl dyy       
-    68      1.516310   4 Cl dzz              63      1.489230   4 Cl dxx       
-   123     -0.703998   8 O  s                32     -0.628268   3 Cl s         
- 
- Vector  191  Occ=0.000000D+00  E= 4.800689D+00
+    36      4.269508   3 Cl s                55     -3.341032   4 Cl s         
+    44     -1.946442   3 Cl dxx              47     -1.928932   3 Cl dyy       
+    49     -1.929847   3 Cl dzz              66      1.531988   4 Cl dyy       
+    68      1.516603   4 Cl dzz              63      1.489526   4 Cl dxx       
+   123     -0.702894   8 O  s                32     -0.628251   3 Cl s         
+
+ Vector  191  Occ=0.000000D+00  E= 4.800616D+00
               MO Center=  2.2D+00,  1.1D-01,  1.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.016958   4 Cl s                36      2.497974   3 Cl s         
-    17     -1.729787   2 C  s                21     -1.466099   2 C  s         
-    66     -1.392597   4 Cl dyy              68     -1.343407   4 Cl dzz       
-    63     -1.333389   4 Cl dxx              25      1.320837   2 C  dxx       
-    28      1.162819   2 C  dyy              44     -1.152989   3 Cl dxx       
- 
+    55      3.019010   4 Cl s                36      2.498211   3 Cl s         
+    17     -1.729536   2 C  s                21     -1.465667   2 C  s         
+    66     -1.393514   4 Cl dyy              68     -1.344329   4 Cl dzz       
+    63     -1.334306   4 Cl dxx              25      1.320501   2 C  dxx       
+    28      1.162647   2 C  dyy              44     -1.153086   3 Cl dxx       
+
 
  center of mass
  --------------
@@ -2606,36 +2616,51 @@ task dft energy
 
  moments of inertia (a.u.)
  ------------------
-        1585.966553291822         -30.345322711429         -47.819771489626
-         -30.345322711429        4858.482780865676         -52.647912702612
-         -47.819771489626         -52.647912702612        5109.021687212351
- 
+        1585.966553291824         -30.345322711428         -47.819771489626
+         -30.345322711428        4858.482780865682         -52.647912702612
+         -47.819771489626         -52.647912702612        5109.021687212357
+
      Multipole analysis of the density
      ---------------------------------
- 
+
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -56.000000    -56.000000    112.000000
- 
-     1   1 0 0     -0.752357     -0.376185     -0.376185      0.000013
-     1   0 1 0      0.878247      0.439125      0.439125     -0.000002
-     1   0 0 1      1.113423      0.556699      0.556699      0.000025
- 
-     2   2 0 0    -66.747161  -1094.422616  -1094.422616   2122.098072
-     2   1 1 0     -5.335648     -2.667744     -2.667744     -0.000160
-     2   1 0 1     -6.980719     -3.532874     -3.532874      0.085029
-     2   0 2 0    -61.056310   -280.595291   -280.595291    500.134271
-     2   0 1 1     -6.207216     -3.095934     -3.095934     -0.015348
-     2   0 0 2    -61.448091   -215.076861   -215.076861    368.705632
- 
-
- Task  times  cpu:       19.6s     wall:       21.9s
- 
- 
+
+     1   1 0 0     -0.747745     -0.373879     -0.373879      0.000013
+     1   0 1 0      0.880065      0.440034      0.440034     -0.000002
+     1   0 0 1      1.114705      0.557340      0.557340      0.000025
+
+     2   2 0 0    -66.708005  -1094.403038  -1094.403038   2122.098072
+     2   1 1 0     -5.326872     -2.663356     -2.663356     -0.000160
+     2   1 0 1     -6.963794     -3.524411     -3.524411      0.085029
+     2   0 2 0    -61.062181   -280.598226   -280.598226    500.134271
+     2   0 1 1     -6.202582     -3.093617     -3.093617     -0.015348
+     2   0 0 2    -61.443781   -215.074706   -215.074706    368.705632
+
+
+------------------------------------------------------------
+EAF file 0: "./PhoDMSO_SMD_HF.aoints.0" size=281542656 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:      910        16         0      7875      7875
+   data(b): 4.77e+08  8.39e+06  0.00e+00  4.13e+09
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used    1718 records with       0 large values
+
+
+ Task  times  cpu:       28.4s     wall:       28.4s
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -2646,12 +2671,12 @@ task dft energy
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  257      257     3437     1282      151        0        0     2065     
-number of processes/call 2.79e+00 1.84e+00 1.60e+01 0.00e+00 0.00e+00
-bytes total:             9.90e+07 1.31e+07 4.41e+07 0.00e+00 0.00e+00 1.65e+04
-bytes remote:            8.98e+07 9.30e+06 4.10e+07 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 783864 bytes
- 
+calls:  235      235     5011     5171      151        0        0     1273     
+number of processes/call 2.15e+13 4.33e+13 7.68e+00 0.00e+00 0.00e+00
+bytes total:             1.07e+08 2.48e+07 4.41e+07 0.00e+00 0.00e+00 1.02e+04
+bytes remote:            7.18e+07 8.64e+06 3.26e+07 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 2971616 bytes
+
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -2660,45 +2685,64 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        22	        26
+	maximum number of blocks	        22	        27
 	current total bytes		         0	         0
-	maximum total bytes		    104264	  46925192
-	maximum total K-bytes		       105	     46926
+	maximum total bytes		    104296	  46931880
+	maximum total K-bytes		       105	     46932
 	maximum total M-bytes		         1	        47
- 
- 
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
-       A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
-     J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
-       J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
-        V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
-        L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
-      L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
-        K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
-     J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
-   M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
-         J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:       19.7s     wall:       32.5s
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       28.5s     wall:       28.5s
diff --git a/QA/tests/PhoWat_SMD_HF/PhoWat_SMD_HF.out b/QA/tests/PhoWat_SMD_HF/PhoWat_SMD_HF.out
index a5d7547a741..4d211b4a018 100644
--- a/QA/tests/PhoWat_SMD_HF/PhoWat_SMD_HF.out
+++ b/QA/tests/PhoWat_SMD_HF/PhoWat_SMD_HF.out
@@ -1,5 +1,5 @@
- argument  1 = PhoWat_SMD_HF.nw
- 
+ argument  1 = ./PhoWat_SMD_HF.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -52,26 +52,26 @@ task dft energy
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.6
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2015
+
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -87,16 +87,17 @@ task dft energy
            Job information
            ---------------
 
-    hostname        = orion
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Jan  6 13:41:46 2016
-
-    compiled        = Tue_Jan_05_10:00:26_2016
-    source          = /home/niri/nwchem/nwchem-trunk
-    nwchem branch   = Development
-    nwchem revision = 27715
-    ga revision     = 10587
-    input           = PhoWat_SMD_HF.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:48:26 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./PhoWat_SMD_HF.nw
     prefix          = PhoWat_SMD_HF.
     data base       = ./PhoWat_SMD_HF.db
     status          = startup
@@ -118,35 +119,37 @@ task dft energy
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
  Turning off AUTOSYM since
  SYMMETRY directive was detected!
- 
+
 
           ------
           auto-z
           ------
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 C                    6.0000     0.88655100    -0.53877000    -0.22673600
@@ -167,16 +170,16 @@ task dft energy
    16 H                    1.0000    -2.34563000     2.75644100    -1.80720600
    17 H                    1.0000    -2.78706600     2.28377400    -0.13240600
    18 H                    1.0000     0.71519500    -1.45101100    -0.79024300
- 
+
       Atomic Mass 
       ----------- 
- 
+
       C                 12.000000
       CL                34.968850
       P                 30.973760
       O                 15.994910
       H                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)     976.6110695226
 
@@ -185,14 +188,14 @@ task dft energy
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000132281    -0.0000018897     0.0000245664
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       1.33117
@@ -260,8 +263,8 @@ task dft energy
    63 Torsion                  7    11     5    12        -169.85275
    64 Torsion                  7    11     5    13         -50.84772
    65 Torsion                  7    11     5    14          71.41488
- 
- 
+
+
             XYZ format geometry
             -------------------
     18
@@ -284,7 +287,7 @@ task dft energy
  H                    -2.34563000     2.75644100    -1.80720600
  H                    -2.78706600     2.28377400    -0.13240600
  H                     0.71519500    -1.45101100    -0.79024300
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -351,9 +354,6 @@ task dft energy
 
 
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-trunk/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -364,11 +364,11 @@ task dft energy
 
 
   xc_inp: hfexch multiplicative factor not found.
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
                       Basis "ao basis" -> "ao basis" (cartesian)
                       -----
   C (Carbon)
@@ -381,21 +381,21 @@ task dft energy
   1 S  2.92101550E+01  0.232184
   1 S  9.28666300E+00  0.467941
   1 S  3.16392700E+00  0.362312
- 
+
   2 S  7.86827240E+00 -0.119332
   2 S  1.88128850E+00 -0.160854
   2 S  5.44249300E-01  1.143456
- 
+
   3 P  7.86827240E+00  0.068999
   3 P  1.88128850E+00  0.316424
   3 P  5.44249300E-01  0.744308
- 
+
   4 S  1.68714400E-01  1.000000
- 
+
   5 P  1.68714400E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   CL (Chlorine)
   -------------
             Exponent  Coefficients 
@@ -406,74 +406,74 @@ task dft energy
   1 S  2.42145000E+02  0.237452
   1 S  7.73349000E+01  0.483034
   1 S  2.62470000E+01  0.339856
- 
+
   2 S  4.91765000E+02 -0.002297
   2 S  1.16984000E+02 -0.030714
   2 S  3.74153000E+01 -0.112528
   2 S  1.37834000E+01  0.045016
   2 S  5.45215000E+00  0.589353
   2 S  2.22588000E+00  0.465206
- 
+
   3 P  4.91765000E+02  0.003989
   3 P  1.16984000E+02  0.030318
   3 P  3.74153000E+01  0.129880
   3 P  1.37834000E+01  0.327951
   3 P  5.45215000E+00  0.453527
   3 P  2.22588000E+00  0.252154
- 
+
   4 S  3.18649000E+00 -0.251830
   4 S  1.14427000E+00  0.061589
   4 S  4.20377000E-01  1.060180
- 
+
   5 P  3.18649000E+00 -0.014299
   5 P  1.14427000E+00  0.323572
   5 P  4.20377000E-01  0.743507
- 
+
   6 S  1.42657000E-01  1.000000
- 
+
   7 P  1.42657000E-01  1.000000
- 
+
   8 D  7.50000000E-01  1.000000
- 
+
   P (Phosphorous)
   ---------------
             Exponent  Coefficients 
        -------------- ---------------------------------------------------------
   1 S  1.94133000E+04  0.001852
   1 S  2.90942000E+03  0.014206
-  1 S  6.61364000E+02  0.069999
+  1 S  6.61364000E+02  0.070000
   1 S  1.85759000E+02  0.240079
   1 S  5.91943000E+01  0.484762
   1 S  2.00310000E+01  0.335200
- 
+
   2 S  3.39478000E+02 -0.002782
   2 S  8.10101000E+01 -0.036050
   2 S  2.58780000E+01 -0.116631
   2 S  9.45221000E+00  0.096833
   2 S  3.66566000E+00  0.614418
   2 S  1.46746000E+00  0.403798
- 
+
   3 P  3.39478000E+02  0.004565
   3 P  8.10101000E+01  0.033694
   3 P  2.58780000E+01  0.139755
   3 P  9.45221000E+00  0.339362
   3 P  3.66566000E+00  0.450921
   3 P  1.46746000E+00  0.238586
- 
+
   4 S  2.15623000E+00 -0.252923
   4 S  7.48997000E-01  0.032852
   4 S  2.83145000E-01  1.081250
- 
+
   5 P  2.15623000E+00 -0.017765
   5 P  7.48997000E-01  0.274058
   5 P  2.83145000E-01  0.785421
- 
+
   6 S  9.98317000E-02  1.000000
- 
+
   7 P  9.98317000E-02  1.000000
- 
+
   8 D  5.50000000E-01  1.000000
- 
+
   O (Oxygen)
   ----------
             Exponent  Coefficients 
@@ -484,21 +484,21 @@ task dft energy
   1 S  5.29645000E+01  0.232714
   1 S  1.68975700E+01  0.470193
   1 S  5.79963530E+00  0.358521
- 
+
   2 S  1.55396160E+01 -0.110778
   2 S  3.59993360E+00 -0.148026
   2 S  1.01376180E+00  1.130767
- 
+
   3 P  1.55396160E+01  0.070874
   3 P  3.59993360E+00  0.339753
   3 P  1.01376180E+00  0.727159
- 
+
   4 S  2.70005800E-01  1.000000
- 
+
   5 P  2.70005800E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   H (Hydrogen)
   ------------
             Exponent  Coefficients 
@@ -506,9 +506,9 @@ task dft energy
   1 S  1.87311370E+01  0.033495
   1 S  2.82539370E+00  0.234727
   1 S  6.40121700E-01  0.813757
- 
+
   2 S  1.61277800E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -535,7 +535,7 @@ task dft energy
  H                           6-31G*                  2        2   2s
 
 
- 
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -552,32 +552,6 @@ task dft energy
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   3
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.850
-    2  6.000  1.850
-    3 17.000  2.380
-    4 17.000  2.380
-    5  6.000  1.850
-    6  6.000  1.850
-    7 15.000  2.120
-    8  8.000  1.520
-    9  8.000  1.520
-   10  8.000  1.520
-   11  8.000  1.520
-   12  1.000  1.200
-   13  1.000  1.200
-   14  1.000  1.200
-   15  1.000  1.200
-   16  1.000  1.200
-   17  1.000  1.200
-   18  1.000  1.200
 
  solvent accessible surface
  --------------------------
@@ -626,6 +600,32 @@ task dft energy
  number of -cosmo- surface points =      947
  molecular surface =    236.568 angstrom**2
  molecular volume  =    151.262 angstrom**3
+ -lineq- algorithm             =   0
+ -bem- low  level              =   3
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  1.850
+    2  6.000  1.850
+    3 17.000  2.380
+    4 17.000  2.380
+    5  6.000  1.850
+    6  6.000  1.850
+    7 15.000  2.120
+    8  8.000  1.520
+    9  8.000  1.520
+   10  8.000  1.520
+   11  8.000  1.520
+   12  1.000  1.200
+   13  1.000  1.200
+   14  1.000  1.200
+   15  1.000  1.200
+   16  1.000  1.200
+   17  1.000  1.200
+   18  1.000  1.200
  ...... end of -cosmo- initialization ......
 
 
@@ -633,7 +633,7 @@ task dft energy
  SMD-CDS SASA (angstrom**2)    =   250.644
 
   Caching 1-el integrals 
- 
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -645,46 +645,46 @@ task dft energy
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:   191
                      number of shells:    86
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
- 
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
               XC Information
               --------------
                      Hartree-Fock (Exact) Exchange  1.000          
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
+
 
- 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-10
+          Density screening/tol_rho:  1.00D-10
           AO Gaussian exp screening on grid/accAOfunc:  14
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
 
- 
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:       -1712.67734559
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -693,20 +693,20 @@ task dft energy
  2-e energy   =    1613.686855
  HOMO         =      -0.213377
  LUMO         =       0.047882
- 
-   Time after variat. SCF:      3.0
-   Time prior to 1st pass:      3.0
+
+   Time after variat. SCF:      1.9
+   Time prior to 1st pass:      1.9
 
  Integral file          = ./PhoWat_SMD_HF.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      0        Max. records in file   =  13331
+ Max. records in memory =      0        Max. records in file   = 120052
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 3.717D+06 #integrals = 7.491D+07 #direct =  0.0% #cached =100.0%
 
 
-File balance: exchanges=     3  moved=   326  time=   3.7
+File balance: exchanges=     3  moved=   373  time=   0.1
 
 
            Memory utilization after 1st SCF pass: 
@@ -716,15 +716,15 @@ File balance: exchanges=     3  moved=   326  time=   3.7
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1  -1714.4737927098 -2.69D+03  7.81D-03  1.85D+00    15.9
- d= 0,ls=0.0,diis     2  -1714.6281530651 -1.54D-01  3.41D-03  7.41D-01    17.2
- d= 0,ls=0.0,diis     3  -1714.7029692623 -7.48D-02  8.23D-04  2.10D-02    18.3
- d= 0,ls=0.0,diis     4  -1714.7060233141 -3.05D-03  2.65D-04  2.58D-03    19.3
- d= 0,ls=0.0,diis     5  -1714.7063782078 -3.55D-04  1.05D-04  2.03D-04    20.4
- d= 0,ls=0.0,diis     6  -1714.7064169245 -3.87D-05  5.18D-05  1.99D-05    21.4
+ d= 0,ls=0.0,diis     1  -1714.4737927099 -2.69D+03  7.81D-03  1.85D+00     9.0
+ d= 0,ls=0.0,diis     2  -1714.6281530652 -1.54D-01  3.41D-03  7.41D-01     9.7
+ d= 0,ls=0.0,diis     3  -1714.7029692624 -7.48D-02  8.23D-04  2.10D-02    10.3
+ d= 0,ls=0.0,diis     4  -1714.7060233142 -3.05D-03  2.65D-04  2.58D-03    11.0
+ d= 0,ls=0.0,diis     5  -1714.7063782079 -3.55D-04  1.05D-04  2.03D-04    11.7
   Resetting Diis
- d= 0,ls=0.0,diis     7  -1714.7064238520 -6.93D-06  1.49D-05  2.46D-06    22.5
- d= 0,ls=0.0,diis     8  -1714.7064244041 -5.52D-07  3.55D-06  2.43D-07    23.5
+ d= 0,ls=0.0,diis     6  -1714.7064169246 -3.87D-05  5.18D-05  1.99D-05    12.4
+ d= 0,ls=0.0,diis     7  -1714.7064238521 -6.93D-06  1.14D-05  2.46D-06    13.1
+ d= 0,ls=0.0,diis     8  -1714.7064243008 -4.49D-07  4.56D-06  4.92D-07    13.8
 
            Memory utilization after 1st SCF pass: 
            Heap Space remaining (MW):       13.09            13092820
@@ -733,24 +733,26 @@ File balance: exchanges=     3  moved=   326  time=   3.7
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1  -1714.7153956264 -8.97D-03  8.67D-04  1.01D-02    31.0
- d= 0,ls=0.0,diis     2  -1714.7178187913 -2.42D-03  2.43D-04  2.51D-03    38.4
- d= 0,ls=0.0,diis     3  -1714.7181786829 -3.60D-04  1.59D-04  4.43D-04    45.7
- d= 0,ls=0.0,diis     4  -1714.7182930788 -1.14D-04  5.94D-05  4.44D-05    53.1
- d= 0,ls=0.0,diis     5  -1714.7183065537 -1.35D-05  1.50D-05  4.59D-06    60.6
- d= 0,ls=0.0,diis     6  -1714.7183077918 -1.24D-06  6.37D-06  7.30D-07    68.0
- d= 0,ls=0.0,diis     7  -1714.7183080247 -2.33D-07  3.12D-06  9.26D-08    75.4
-
-
-         Total DFT energy =    -1714.718308024683
-      One electron energy =    -4309.901893762521
-           Coulomb energy =     1752.352933867822
-    Exchange-Corr. energy =     -134.047700141926
+ d= 0,ls=0.0,diis     1  -1714.7152796010 -8.86D-03  8.59D-04  9.93D-03    16.1
+ d= 0,ls=0.0,diis     2  -1714.7176560906 -2.38D-03  2.40D-04  2.48D-03    18.4
+ d= 0,ls=0.0,diis     3  -1714.7180092513 -3.53D-04  1.58D-04  4.34D-04    20.6
+ d= 0,ls=0.0,diis     4  -1714.7181215368 -1.12D-04  5.84D-05  4.29D-05    22.9
+ d= 0,ls=0.0,diis     5  -1714.7181345281 -1.30D-05  1.46D-05  4.47D-06    25.2
+ d= 0,ls=0.0,diis     6  -1714.7181357156 -1.19D-06  6.23D-06  7.06D-07    27.6
+ d= 0,ls=0.0,diis     7  -1714.7181359387 -2.23D-07  3.04D-06  8.79D-08    29.6
+
+
+         Total DFT energy =    -1714.718135938651
+      One electron energy =    -4309.903427001249
+           Coulomb energy =     1752.353242722824
+    Exchange-Corr. energy =     -134.047550859789
  Nuclear repulsion energy =      976.611069522588
 
+             COSMO energy =        0.268529676975
+
  Numeric. integr. density =        0.000000000000
 
-     Total iterative time =     72.4s
+     Total iterative time =     27.7s
 
 
                                 COSMO-SMD solvation results
@@ -758,518 +760,1848 @@ File balance: exchanges=     3  moved=   326  time=   3.7
  Reference for the SMD model:
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
 
-             internal energy in gas <Psi(g)|H|Psi(g)> =     -1714.7064244041
-         internal energy in solvent <Psi(s)|H|Psi(s)> =     -1714.7029813686
-                               delta internal energy  =         0.0034430355 (    2.16 kcal/mol)
-   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =     -1714.7312250388
- polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.0282436702 (  -17.72 kcal/mol)
-    total free energy in solvent including G(SMD-CDS) =     -1714.7183080247
-                       G(SMD-CDS) energy contribution =         0.0129170141 (    8.11 kcal/mol)
-     1 M fixed-concentration free energy of solvation =        -0.0118836206 (   -7.46 kcal/mol)
- 
+             internal energy in gas <Psi(g)|H|Psi(g)> =     -1714.706424300823
+         internal energy in solvent <Psi(s)|H|Psi(s)> =     -1714.703056061383
+                               delta internal energy  =         0.003368239440 (    2.11 kcal/mol)
+   total free energy in solvent <Psi(s)|H+V/2|Psi(s)> =     -1714.731052952785
+ polarization energy contribution <Psi(s)|V/2|Psi(s)> =        -0.027996891402 (  -17.57 kcal/mol)
+    total free energy in solvent including G(SMD-CDS) =     -1714.718135938651
+                       G(SMD-CDS) energy contribution =         0.012917014134 (    8.11 kcal/mol)
+     1 M fixed-concentration free energy of solvation =        -0.011711637828 (   -7.35 kcal/mol)
+
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
- Vector   23  Occ=2.000000D+00  E=-5.578593D+00
+
+ Vector    1  Occ=2.000000D+00  E=-1.048556D+02
+              MO Center=  3.5D+00, -9.1D-01, -5.4D-01, r^2= 3.1D-03
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.996117   3 Cl s         
+
+ Vector    2  Occ=2.000000D+00  E=-1.048545D+02
+              MO Center=  2.4D+00,  1.4D+00,  9.2D-01, r^2= 3.1D-03
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.996117   4 Cl s         
+
+ Vector    3  Occ=2.000000D+00  E=-8.016374D+01
+              MO Center= -1.7D+00, -3.9D-01, -3.7D-01, r^2= 4.1D-03
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    99      0.996428   7 P  s         
+
+ Vector    4  Occ=2.000000D+00  E=-2.065101D+01
+              MO Center= -2.2D-01,  1.3D-01,  2.6D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   118      0.994626   8 O  s         
+
+ Vector    5  Occ=2.000000D+00  E=-2.062875D+01
+              MO Center= -2.1D+00,  7.7D-01, -1.4D+00, r^2= 1.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   148      0.994433  10 O  s         
+
+ Vector    6  Occ=2.000000D+00  E=-2.062842D+01
+              MO Center= -2.7D+00, -7.2D-02,  9.0D-01, r^2= 1.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   163      0.994436  11 O  s         
+
+ Vector    7  Occ=2.000000D+00  E=-2.057118D+01
+              MO Center= -1.6D+00, -1.8D+00, -9.3D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   133      0.994684   9 O  s         
+
+ Vector    8  Occ=2.000000D+00  E=-1.136129D+01
+              MO Center=  2.1D+00, -7.5D-02,  2.1D-02, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.994785   2 C  s                 1      0.044138   1 C  s         
+    17      0.027073   2 C  s         
+
+ Vector    9  Occ=2.000000D+00  E=-1.134254D+01
+              MO Center=  8.9D-01, -5.4D-01, -2.3D-01, r^2= 3.1D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.994755   1 C  s                16     -0.044776   2 C  s         
+     2      0.026823   1 C  s         
+
+ Vector   10  Occ=2.000000D+00  E=-1.129393D+01
+              MO Center= -2.5D+00, -9.8D-01,  2.0D+00, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    69      0.995813   5 C  s                70      0.027472   5 C  s         
+
+ Vector   11  Occ=2.000000D+00  E=-1.129351D+01
+              MO Center= -2.1D+00,  2.1D+00, -9.5D-01, r^2= 2.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    84      0.995813   6 C  s                85      0.027469   6 C  s         
+
+ Vector   12  Occ=2.000000D+00  E=-1.058879D+01
+              MO Center=  3.5D+00, -9.1D-01, -5.4D-01, r^2= 6.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      1.030591   3 Cl s                31     -0.286729   3 Cl s         
+    36      0.026033   3 Cl s         
+
+ Vector   13  Occ=2.000000D+00  E=-1.058759D+01
+              MO Center=  2.4D+00,  1.4D+00,  9.2D-01, r^2= 6.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    51      1.030587   4 Cl s                50     -0.286729   4 Cl s         
+    55      0.026015   4 Cl s         
+
+ Vector   14  Occ=2.000000D+00  E=-8.058281D+00
+              MO Center=  3.5D+00, -9.1D-01, -5.4D-01, r^2= 5.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    33      0.798336   3 Cl px               34     -0.489272   3 Cl py        
+    35     -0.329665   3 Cl pz        
+
+ Vector   15  Occ=2.000000D+00  E=-8.057079D+00
+              MO Center=  2.4D+00,  1.4D+00,  9.2D-01, r^2= 5.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53      0.833551   4 Cl py               54      0.516286   4 Cl pz        
+    52      0.155067   4 Cl px        
+
+ Vector   16  Occ=2.000000D+00  E=-8.054705D+00
+              MO Center=  3.5D+00, -9.1D-01, -5.4D-01, r^2= 5.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    34      0.682172   3 Cl py               33      0.590069   3 Cl px        
+    35      0.416654   3 Cl pz        
+
+ Vector   17  Occ=2.000000D+00  E=-8.054543D+00
+              MO Center=  3.5D+00, -9.1D-01, -5.4D-01, r^2= 5.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    35      0.839506   3 Cl pz               34     -0.531077   3 Cl py        
+
+ Vector   18  Occ=2.000000D+00  E=-8.053485D+00
+              MO Center=  2.4D+00,  1.4D+00,  9.2D-01, r^2= 5.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    52      0.980626   4 Cl px               54     -0.114128   4 Cl pz        
+    53     -0.111804   4 Cl py        
+
+ Vector   19  Occ=2.000000D+00  E=-8.053403D+00
+              MO Center=  2.4D+00,  1.4D+00,  9.2D-01, r^2= 5.7D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    54      0.840937   4 Cl pz               53     -0.527870   4 Cl py        
+    52      0.037682   4 Cl px        
+
+ Vector   20  Occ=2.000000D+00  E=-7.680985D+00
+              MO Center= -1.7D+00, -3.9D-01, -3.7D-01, r^2= 8.8D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   100      1.031272   7 P  s                99     -0.276189   7 P  s         
+
+ Vector   21  Occ=2.000000D+00  E=-5.579581D+00
+              MO Center= -1.7D+00, -3.9D-01, -3.7D-01, r^2= 8.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   101      0.875169   7 P  px              103      0.470782   7 P  pz        
+   102     -0.041544   7 P  py        
+
+ Vector   22  Occ=2.000000D+00  E=-5.579302D+00
+              MO Center= -1.7D+00, -3.9D-01, -3.7D-01, r^2= 8.2D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   103      0.812968   7 P  pz              101     -0.453948   7 P  px        
+   102     -0.349822   7 P  py        
+
+ Vector   23  Occ=2.000000D+00  E=-5.578562D+00
               MO Center= -1.7D+00, -3.9D-01, -3.7D-01, r^2= 8.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   102      0.930250   7 P  py              103      0.326054   7 P  pz        
- 
- Vector   24  Occ=2.000000D+00  E=-1.469027D+00
-              MO Center= -1.1D+00, -1.8D-03, -5.0D-02, r^2= 2.3D+00
+   102      0.930179   7 P  py              103      0.326757   7 P  pz        
+   101     -0.131606   7 P  px        
+
+ Vector   24  Occ=2.000000D+00  E=-1.469018D+00
+              MO Center= -1.1D+00, -2.0D-03, -5.0D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   123      0.338367   8 O  s               119      0.318716   8 O  s         
-   104      0.234030   7 P  s               168      0.204335  11 O  s         
-   164      0.188429  11 O  s               153      0.187230  10 O  s         
-   149      0.184565  10 O  s         
- 
- Vector   25  Occ=2.000000D+00  E=-1.413712D+00
-              MO Center= -1.3D+00,  1.5D-01, -8.1D-02, r^2= 2.8D+00
+   123      0.338278   8 O  s               119      0.318658   8 O  s         
+   104      0.234035   7 P  s               168      0.204383  11 O  s         
+   164      0.188503  11 O  s               153      0.187190  10 O  s         
+   149      0.184527  10 O  s               118     -0.146011   8 O  s         
+   100     -0.126070   7 P  s               138      0.103076   9 O  s         
+
+ Vector   25  Occ=2.000000D+00  E=-1.413691D+00
+              MO Center= -1.3D+00,  1.5D-01, -8.0D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   119      0.310548   8 O  s               123      0.306349   8 O  s         
-   149     -0.243945  10 O  s               153     -0.241050  10 O  s         
-   168     -0.231862  11 O  s               164     -0.229884  11 O  s         
- 
- Vector   26  Occ=2.000000D+00  E=-1.390604D+00
+   119      0.310565   8 O  s               123      0.306346   8 O  s         
+   149     -0.243747  10 O  s               153     -0.240854  10 O  s         
+   168     -0.232029  11 O  s               164     -0.230059  11 O  s         
+   118     -0.138023   8 O  s               148      0.109306  10 O  s         
+     2      0.104649   1 C  s               163      0.103535  11 O  s         
+
+ Vector   26  Occ=2.000000D+00  E=-1.390603D+00
               MO Center= -2.3D+00,  3.0D-01, -1.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   164     -0.334349  11 O  s               149      0.328698  10 O  s         
-   153      0.324685  10 O  s               168     -0.323770  11 O  s         
- 
- Vector   27  Occ=2.000000D+00  E=-1.329574D+00
+   164     -0.334183  11 O  s               149      0.328855  10 O  s         
+   153      0.324820  10 O  s               168     -0.323574  11 O  s         
+   163      0.148435  11 O  s               148     -0.146728  10 O  s         
+   107     -0.111866   7 P  pz               70     -0.082320   5 C  s         
+    85      0.076812   6 C  s               103      0.058193   7 P  pz        
+
+ Vector   27  Occ=2.000000D+00  E=-1.329589D+00
               MO Center= -1.7D+00, -1.4D+00, -7.8D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   134      0.443290   9 O  s               138      0.425422   9 O  s         
-   133     -0.200427   9 O  s               106     -0.179922   7 P  py        
-   104      0.157258   7 P  s         
- 
- Vector   28  Occ=2.000000D+00  E=-1.216738D+00
-              MO Center=  2.5D+00,  5.2D-02,  8.9D-02, r^2= 2.2D+00
+   134      0.443278   9 O  s               138      0.425434   9 O  s         
+   133     -0.200425   9 O  s               106     -0.179900   7 P  py        
+   104      0.157230   7 P  s               164     -0.093885  11 O  s         
+   149     -0.091466  10 O  s               136      0.090240   9 O  py        
+   102      0.089309   7 P  py              168     -0.082828  11 O  s         
+
+ Vector   28  Occ=2.000000D+00  E=-1.216697D+00
+              MO Center=  2.5D+00,  5.1D-02,  8.9D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.387692   3 Cl s                55      0.373830   4 Cl s         
-    17      0.242638   2 C  s                32     -0.199659   3 Cl s         
-    21      0.193240   2 C  s                51     -0.192359   4 Cl s         
- 
- Vector   29  Occ=2.000000D+00  E=-1.117095D+00
+    36      0.387840   3 Cl s                55      0.373553   4 Cl s         
+    17      0.242710   2 C  s                32     -0.199732   3 Cl s         
+    21      0.193302   2 C  s                51     -0.192212   4 Cl s         
+    40      0.129906   3 Cl s                16     -0.126072   2 C  s         
+    59      0.120936   4 Cl s                 2      0.096268   1 C  s         
+
+ Vector   29  Occ=2.000000D+00  E=-1.117017D+00
               MO Center=  2.8D+00,  2.3D-01,  1.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55     -0.515653   4 Cl s                36      0.494927   3 Cl s         
-    51      0.261363   4 Cl s                32     -0.250984   3 Cl s         
-    59     -0.211382   4 Cl s                40      0.204762   3 Cl s         
- 
- Vector   30  Occ=2.000000D+00  E=-1.022004D+00
+    55     -0.515784   4 Cl s                36      0.494798   3 Cl s         
+    51      0.261421   4 Cl s                32     -0.250915   3 Cl s         
+    59     -0.211341   4 Cl s                40      0.204725   3 Cl s         
+    19     -0.117461   2 C  py               20     -0.075070   2 C  pz        
+    50     -0.057385   4 Cl s                31      0.055058   3 Cl s         
+
+ Vector   30  Occ=2.000000D+00  E=-1.022032D+00
               MO Center=  1.3D+00, -2.1D-01, -2.9D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.296540   1 C  s                36     -0.265371   3 Cl s         
-    55     -0.244110   4 Cl s                18     -0.195095   2 C  px        
-     6      0.167428   1 C  s                21      0.163683   2 C  s         
-   120      0.163180   8 O  px               17      0.156764   2 C  s         
- 
- Vector   31  Occ=2.000000D+00  E=-9.680973D-01
-              MO Center= -2.0D+00,  4.6D-01,  2.3D-01, r^2= 5.8D+00
+     2      0.296509   1 C  s                36     -0.265366   3 Cl s         
+    55     -0.244186   4 Cl s                18     -0.195091   2 C  px        
+     6      0.167625   1 C  s                21      0.163542   2 C  s         
+   120      0.163122   8 O  px               17      0.156664   2 C  s         
+     1     -0.145964   1 C  s                32      0.132365   3 Cl s         
+
+ Vector   31  Occ=2.000000D+00  E=-9.682284D-01
+              MO Center= -2.0D+00,  4.5D-01,  2.3D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    85      0.234686   6 C  s                70      0.225472   5 C  s         
-    89      0.209108   6 C  s               104     -0.206277   7 P  s         
-    74      0.204558   5 C  s               151      0.179642  10 O  py        
-   167      0.158392  11 O  pz        
- 
- Vector   32  Occ=2.000000D+00  E=-9.485366D-01
-              MO Center= -2.3D+00,  5.2D-01,  4.1D-01, r^2= 5.4D+00
+    85      0.234646   6 C  s                70      0.225599   5 C  s         
+    89      0.209184   6 C  s               104     -0.206059   7 P  s         
+    74      0.204721   5 C  s               151      0.179435  10 O  py        
+   167      0.158303  11 O  pz               84     -0.120618   6 C  s         
+    69     -0.116058   5 C  s               155      0.102630  10 O  py        
+
+ Vector   32  Occ=2.000000D+00  E=-9.487038D-01
+              MO Center= -2.3D+00,  5.3D-01,  4.1D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.244737   5 C  s                85     -0.242572   6 C  s         
-    89     -0.239525   6 C  s                74      0.238315   5 C  s         
-   153      0.150685  10 O  s         
- 
- Vector   33  Occ=2.000000D+00  E=-8.335992D-01
+    70      0.244678   5 C  s                85     -0.242637   6 C  s         
+    89     -0.239691   6 C  s                74      0.238304   5 C  s         
+   153      0.150717  10 O  s               151     -0.149055  10 O  py        
+   167      0.135296  11 O  pz               69     -0.126717   5 C  s         
+    84      0.125603   6 C  s               168     -0.120212  11 O  s         
+
+ Vector   33  Occ=2.000000D+00  E=-8.336179D-01
               MO Center= -6.0D-01, -9.2D-02,  1.1D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   104      0.330483   7 P  s               120     -0.294368   8 O  px        
-   124     -0.189872   8 O  px                3      0.187754   1 C  px        
-   168     -0.164271  11 O  s         
- 
- Vector   34  Occ=2.000000D+00  E=-7.877017D-01
+   104      0.330616   7 P  s               120     -0.294270   8 O  px        
+   124     -0.189758   8 O  px                3      0.187800   1 C  px        
+   168     -0.164277  11 O  s                21      0.149612   2 C  s         
+    36     -0.149506   3 Cl s                17      0.141519   2 C  s         
+   100     -0.141732   7 P  s                74      0.129191   5 C  s         
+
+ Vector   34  Occ=2.000000D+00  E=-7.877652D-01
               MO Center=  6.3D-01, -3.3D-01, -1.2D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   121      0.202609   8 O  py                4      0.198367   1 C  py        
-   190     -0.188849  18 H  s                55     -0.180412   4 Cl s         
-   123      0.163204   8 O  s                 2     -0.155183   1 C  s         
-    17      0.155593   2 C  s                 3      0.153085   1 C  px        
- 
- Vector   35  Occ=2.000000D+00  E=-7.382018D-01
+   121      0.202339   8 O  py                4      0.198569   1 C  py        
+   190     -0.189009  18 H  s                55     -0.180464   4 Cl s         
+   123      0.163231   8 O  s                 2     -0.155009   1 C  s         
+    17      0.155678   2 C  s                 3      0.153109   1 C  px        
+   122      0.147051   8 O  pz               21      0.145175   2 C  s         
+
+ Vector   35  Occ=2.000000D+00  E=-7.382314D-01
               MO Center= -1.2D+00, -2.0D-02, -7.7D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   120     -0.256948   8 O  px              105      0.243767   7 P  px        
-   167      0.208426  11 O  pz              151      0.174769  10 O  py        
-   124     -0.165230   8 O  px              152     -0.150823  10 O  pz        
- 
- Vector   36  Occ=2.000000D+00  E=-7.217181D-01
-              MO Center= -1.9D+00,  2.0D-01,  2.9D-02, r^2= 3.7D+00
+   120     -0.257053   8 O  px              105      0.243759   7 P  px        
+   167      0.208500  11 O  pz              151      0.174868  10 O  py        
+   124     -0.165259   8 O  px              152     -0.150689  10 O  pz        
+   104     -0.149235   7 P  s                 4     -0.137570   1 C  py        
+   171      0.132872  11 O  pz               72      0.121250   5 C  py        
+
+ Vector   36  Occ=2.000000D+00  E=-7.217642D-01
+              MO Center= -1.9D+00,  2.0D-01,  3.0D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   107      0.253397   7 P  pz              151      0.188259  10 O  py        
-   167     -0.185597  11 O  pz              165      0.177007  11 O  px        
-   122      0.159862   8 O  pz              150     -0.160042  10 O  px        
- 
- Vector   37  Occ=2.000000D+00  E=-6.904654D-01
-              MO Center=  2.7D-01, -1.7D-02,  7.2D-02, r^2= 7.6D+00
+   107      0.253398   7 P  pz              151      0.188323  10 O  py        
+   167     -0.185633  11 O  pz              165      0.176950  11 O  px        
+   122      0.159808   8 O  pz              150     -0.159925  10 O  px        
+   106     -0.136303   7 P  py              166     -0.124709  11 O  py        
+   168     -0.121006  11 O  s                88     -0.118335   6 C  pz        
+
+ Vector   37  Occ=2.000000D+00  E=-6.904415D-01
+              MO Center=  2.6D-01, -1.8D-02,  7.2D-02, r^2= 7.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    57      0.210531   4 Cl py               18     -0.184890   2 C  px        
-   121      0.169915   8 O  py              138      0.167305   9 O  s         
-   136     -0.163464   9 O  py                3      0.158277   1 C  px        
-   106      0.154792   7 P  py               38     -0.153560   3 Cl py        
-    59      0.154215   4 Cl s               166      0.150356  11 O  py        
- 
- Vector   38  Occ=2.000000D+00  E=-6.728293D-01
+    57      0.210119   4 Cl py               18     -0.184600   2 C  px        
+   121      0.169624   8 O  py              138      0.167521   9 O  s         
+   136     -0.163623   9 O  py                3      0.157947   1 C  px        
+   106      0.154988   7 P  py               38     -0.153353   3 Cl py        
+    59      0.153917   4 Cl s               166      0.150906  11 O  py        
+
+ Vector   38  Occ=2.000000D+00  E=-6.728585D-01
               MO Center= -8.0D-01,  3.0D-01, -1.3D-01, r^2= 8.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   166      0.211408  11 O  py              150     -0.196766  10 O  px        
-    18      0.179478   2 C  px              152      0.161474  10 O  pz        
-   170      0.158065  11 O  py        
- 
- Vector   39  Occ=2.000000D+00  E=-6.554246D-01
+   166      0.211210  11 O  py              150     -0.197011  10 O  px        
+    18      0.179772   2 C  px              152      0.160840  10 O  pz        
+   170      0.157886  11 O  py               86     -0.149814   6 C  px        
+    73      0.144857   5 C  pz              154     -0.142192  10 O  px        
+    57     -0.128037   4 Cl py               38      0.125634   3 Cl py        
+
+ Vector   39  Occ=2.000000D+00  E=-6.554918D-01
               MO Center= -1.6D+00,  2.8D-01, -2.1D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   151     -0.223113  10 O  py              122      0.219154   8 O  pz        
-    87      0.175204   6 C  py              167      0.169886  11 O  pz        
-   155     -0.165271  10 O  py              126      0.163366   8 O  pz        
-    72      0.157680   5 C  py        
- 
- Vector   40  Occ=2.000000D+00  E=-6.472952D-01
-              MO Center= -1.5D+00, -3.0D-02,  7.1D-01, r^2= 6.0D+00
+   151     -0.223062  10 O  py              122      0.218677   8 O  pz        
+    87      0.175285   6 C  py              167      0.170120  11 O  pz        
+   155     -0.165191  10 O  py              126      0.163001   8 O  pz        
+    72      0.158043   5 C  py              136      0.146966   9 O  py        
+   150     -0.143118  10 O  px              152     -0.131918  10 O  pz        
+
+ Vector   40  Occ=2.000000D+00  E=-6.473519D-01
+              MO Center= -1.5D+00, -2.8D-02,  7.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   165      0.286192  11 O  px               71      0.234084   5 C  px        
-   169      0.201346  11 O  px              150      0.184485  10 O  px        
- 
- Vector   41  Occ=2.000000D+00  E=-6.264993D-01
+   165      0.285728  11 O  px               71      0.234217   5 C  px        
+   169      0.200915  11 O  px              150      0.184653  10 O  px        
+   120      0.149003   8 O  px               86      0.136348   6 C  px        
+   182      0.131958  14 H  s                57     -0.128379   4 Cl py        
+   154      0.126339  10 O  px              123     -0.120308   8 O  s         
+
+ Vector   41  Occ=2.000000D+00  E=-6.265172D-01
               MO Center= -4.1D-01, -1.7D-01, -2.6D-01, r^2= 7.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   122      0.203745   8 O  pz              136     -0.195252   9 O  py        
-   151     -0.187251  10 O  py               37     -0.175986   3 Cl px        
-    18      0.163008   2 C  px                4     -0.155755   1 C  py        
- 
- Vector   42  Occ=2.000000D+00  E=-6.193608D-01
+   122      0.204579   8 O  pz              136     -0.195203   9 O  py        
+   151     -0.187271  10 O  py               37     -0.175729   3 Cl px        
+    18      0.162787   2 C  px                4     -0.155952   1 C  py        
+   126      0.149863   8 O  pz              104     -0.143942   7 P  s         
+    86      0.135681   6 C  px              106      0.134606   7 P  py        
+
+ Vector   42  Occ=2.000000D+00  E=-6.194223D-01
               MO Center= -1.4D+00,  5.0D-01, -2.0D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   152      0.247249  10 O  pz               88      0.184821   6 C  pz        
-   122      0.184465   8 O  pz              156      0.183079  10 O  pz        
-   167      0.176208  11 O  pz              166     -0.167316  11 O  py        
-   121     -0.158140   8 O  py               73     -0.152257   5 C  pz        
- 
- Vector   43  Occ=2.000000D+00  E=-6.117499D-01
-              MO Center= -1.6D+00,  2.3D-01,  4.3D-01, r^2= 6.1D+00
+   152      0.247268  10 O  pz               88      0.185436   6 C  pz        
+   122      0.183026   8 O  pz              156      0.183023  10 O  pz        
+   167      0.176950  11 O  pz              166     -0.167516  11 O  py        
+   121     -0.157855   8 O  py               73     -0.152682   5 C  pz        
+    87     -0.148549   6 C  py              186     -0.139281  16 H  s         
+
+ Vector   43  Occ=2.000000D+00  E=-6.118373D-01
+              MO Center= -1.6D+00,  2.2D-01,  4.3D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.204771   5 C  pz              122      0.191133   8 O  pz        
-   166      0.191483  11 O  py               86      0.182411   6 C  px        
-   150      0.170092  10 O  px              167     -0.165488  11 O  pz        
- 
- Vector   44  Occ=2.000000D+00  E=-5.939077D-01
-              MO Center=  6.7D-01, -3.5D-01, -1.1D-01, r^2= 8.6D+00
+    73      0.204257   5 C  pz              122      0.192087   8 O  pz        
+   166      0.190573  11 O  py               86      0.182680   6 C  px        
+   150      0.169924  10 O  px              167     -0.164663  11 O  pz        
+   170      0.143642  11 O  py              126      0.140306   8 O  pz        
+   165     -0.140363  11 O  px              121     -0.133776   8 O  py        
+
+ Vector   44  Occ=2.000000D+00  E=-5.938896D-01
+              MO Center=  6.8D-01, -3.5D-01, -1.1D-01, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.291759   3 Cl px               57     -0.232804   4 Cl py        
-   136     -0.232198   9 O  py              106      0.176178   7 P  py        
- 
- Vector   45  Occ=2.000000D+00  E=-5.635847D-01
-              MO Center=  7.8D-01, -1.3D-01, -6.1D-02, r^2= 5.4D+00
+    37      0.291998   3 Cl px               57     -0.232968   4 Cl py        
+   136     -0.231975   9 O  py              106      0.176155   7 P  py        
+    40      0.147845   3 Cl s               120     -0.147578   8 O  px        
+    20      0.145626   2 C  pz               19      0.143810   2 C  py        
+   140     -0.141660   9 O  py               38     -0.138372   3 Cl py        
+
+ Vector   45  Occ=2.000000D+00  E=-5.635828D-01
+              MO Center=  7.8D-01, -1.4D-01, -6.1D-02, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    58      0.247172   4 Cl pz              121     -0.225316   8 O  py        
-   122     -0.210440   8 O  pz               19     -0.195209   2 C  py        
-     4      0.185027   1 C  py               37     -0.178330   3 Cl px        
-   190     -0.172541  18 H  s               125     -0.168582   8 O  py        
-     5      0.166074   1 C  pz               23     -0.164306   2 C  py        
- 
- Vector   46  Occ=2.000000D+00  E=-5.529860D-01
-              MO Center=  1.5D+00,  4.5D-02,  4.5D-02, r^2= 5.6D+00
+    58      0.246886   4 Cl pz              121     -0.225497   8 O  py        
+   122     -0.210112   8 O  pz               19     -0.195243   2 C  py        
+     4      0.184706   1 C  py               37     -0.178414   3 Cl px        
+   190     -0.172407  18 H  s               125     -0.168593   8 O  py        
+     5      0.166032   1 C  pz               23     -0.164462   2 C  py        
+
+ Vector   46  Occ=2.000000D+00  E=-5.529496D-01
+              MO Center=  1.5D+00,  4.5D-02,  4.4D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.309583   3 Cl pz              121      0.269389   8 O  py        
-    57     -0.242590   4 Cl py               58      0.235855   4 Cl pz        
-   125      0.208520   8 O  py               20      0.197767   2 C  pz        
-    38     -0.170914   3 Cl py               43      0.150523   3 Cl pz        
- 
- Vector   47  Occ=2.000000D+00  E=-5.429501D-01
+    39      0.309695   3 Cl pz              121      0.269117   8 O  py        
+    57     -0.242331   4 Cl py               58      0.235754   4 Cl pz        
+   125      0.208276   8 O  py               20      0.197808   2 C  pz        
+    38     -0.170999   3 Cl py               43      0.150550   3 Cl pz        
+    24      0.145091   2 C  pz              122     -0.129150   8 O  pz        
+
+ Vector   47  Occ=2.000000D+00  E=-5.430612D-01
               MO Center= -2.3D+00, -4.7D-01,  6.0D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    72      0.236419   5 C  py              166     -0.212324  11 O  py        
-   135     -0.199121   9 O  px              152      0.170441  10 O  pz        
-   170     -0.169383  11 O  py               71     -0.165288   5 C  px        
-   180     -0.160056  13 H  s               139     -0.157770   9 O  px        
-   136     -0.156857   9 O  py              178      0.151878  12 H  s         
- 
- Vector   48  Occ=2.000000D+00  E=-5.273248D-01
+    72      0.236297   5 C  py              166     -0.212799  11 O  py        
+   135     -0.198377   9 O  px              152      0.170593  10 O  pz        
+   170     -0.169752  11 O  py               71     -0.165351   5 C  px        
+   180     -0.159963  13 H  s               136     -0.157492   9 O  py        
+   139     -0.157208   9 O  px              178      0.151841  12 H  s         
+
+ Vector   48  Occ=2.000000D+00  E=-5.273952D-01
               MO Center= -1.7D+00,  7.3D-01, -7.8D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   152      0.296876  10 O  pz               88     -0.262660   6 C  pz        
-   156      0.232021  10 O  pz              137     -0.197261   9 O  pz        
-   122      0.161111   8 O  pz              186      0.161818  16 H  s         
-   141     -0.157352   9 O  pz              107     -0.154242   7 P  pz        
- 
- Vector   49  Occ=2.000000D+00  E=-5.118777D-01
+   152      0.297463  10 O  pz               88     -0.262538   6 C  pz        
+   156      0.232443  10 O  pz              137     -0.196438   9 O  pz        
+   122      0.161493   8 O  pz              186      0.161731  16 H  s         
+   141     -0.156729   9 O  pz              107     -0.154331   7 P  pz        
+   153     -0.145761  10 O  s               150      0.139699  10 O  px        
+
+ Vector   49  Occ=2.000000D+00  E=-5.119376D-01
               MO Center= -2.0D+00, -5.6D-01,  6.6D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   165      0.334538  11 O  px              135      0.281173   9 O  px        
-   169      0.270597  11 O  px               71     -0.251232   5 C  px        
-   139      0.214836   9 O  px              182     -0.155627  14 H  s         
- 
- Vector   50  Occ=2.000000D+00  E=-5.070232D-01
-              MO Center= -1.6D+00, -9.6D-01, -7.6D-01, r^2= 3.7D+00
+   165      0.335207  11 O  px              135      0.279833   9 O  px        
+   169      0.271185  11 O  px               71     -0.251018   5 C  px        
+   139      0.213788   9 O  px              182     -0.155704  14 H  s         
+   120      0.138949   8 O  px               75     -0.136653   5 C  px        
+   178      0.130215  12 H  s               183     -0.130757  14 H  s         
+
+ Vector   50  Occ=2.000000D+00  E=-5.070479D-01
+              MO Center= -1.6D+00, -9.7D-01, -7.6D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   137      0.424582   9 O  pz              141      0.335951   9 O  pz        
-   135      0.244344   9 O  px              139      0.196940   9 O  px        
- 
- Vector   51  Occ=2.000000D+00  E=-5.002497D-01
-              MO Center=  1.3D-01, -7.6D-02, -2.9D-01, r^2= 9.7D+00
+   137      0.424788   9 O  pz              141      0.336102   9 O  pz        
+   135      0.245818   9 O  px              139      0.198115   9 O  px        
+   136     -0.144044   9 O  py              121      0.132583   8 O  py        
+   116     -0.127894   7 P  dyz             152      0.126649  10 O  pz        
+   151     -0.119647  10 O  py              140     -0.112981   9 O  py        
+
+ Vector   51  Occ=2.000000D+00  E=-5.002456D-01
+              MO Center=  7.6D-02, -7.9D-02, -3.1D-01, r^2= 9.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.322982   4 Cl px               37      0.256088   3 Cl px        
-   150      0.231396  10 O  px              135     -0.221028   9 O  px        
-   137      0.209220   9 O  pz              154      0.195132  10 O  px        
-    38      0.189591   3 Cl py              139     -0.182117   9 O  px        
-     6      0.179177   1 C  s                60      0.171489   4 Cl px        
- 
- Vector   52  Occ=2.000000D+00  E=-4.953923D-01
-              MO Center= -8.6D-01,  7.0D-01, -3.6D-01, r^2= 8.5D+00
+    56      0.318589   4 Cl px               37      0.252979   3 Cl px        
+   150      0.234562  10 O  px              135     -0.224054   9 O  px        
+   137      0.209890   9 O  pz              154      0.197800  10 O  px        
+    38      0.187730   3 Cl py              139     -0.184667   9 O  px        
+     6      0.178529   1 C  s                60      0.169030   4 Cl px        
+
+ Vector   52  Occ=2.000000D+00  E=-4.954365D-01
+              MO Center= -8.8D-01,  6.9D-01, -3.4D-01, r^2= 8.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   150      0.353512  10 O  px              154      0.298514  10 O  px        
-    56     -0.233799   4 Cl px               86     -0.217513   6 C  px        
-    37     -0.190082   3 Cl px        
- 
- Vector   53  Occ=2.000000D+00  E=-4.918508D-01
-              MO Center= -5.9D-01, -5.5D-01,  4.3D-01, r^2= 9.0D+00
+   150      0.351952  10 O  px              154      0.297173  10 O  px        
+    56     -0.232444   4 Cl px               86     -0.216355   6 C  px        
+    37     -0.188975   3 Cl px              188      0.143307  17 H  s         
+   166     -0.129553  11 O  py              184     -0.129324  15 H  s         
+    60     -0.124952   4 Cl px               39     -0.123868   3 Cl pz        
+
+ Vector   53  Occ=2.000000D+00  E=-4.918872D-01
+              MO Center= -5.1D-01, -5.5D-01,  4.2D-01, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   135      0.263096   9 O  px              166     -0.263193  11 O  py        
-    56      0.247320   4 Cl px               37      0.220324   3 Cl px        
-   170     -0.217034  11 O  py              139      0.215782   9 O  px        
-    38      0.179530   3 Cl py              165     -0.175344  11 O  px        
-   167     -0.170357  11 O  pz              169     -0.150695  11 O  px        
- 
- Vector   54  Occ=2.000000D+00  E=-4.831246D-01
+   135      0.262654   9 O  px              166     -0.260057  11 O  py        
+    56      0.253091   4 Cl px               37      0.225418   3 Cl px        
+   139      0.215533   9 O  px              170     -0.214349  11 O  py        
+    38      0.183202   3 Cl py              165     -0.173652  11 O  px        
+   167     -0.168026  11 O  pz              169     -0.149178  11 O  px        
+
+ Vector   54  Occ=2.000000D+00  E=-4.830357D-01
               MO Center=  2.9D+00,  3.0D-01,  2.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    58     -0.456090   4 Cl pz               39      0.428935   3 Cl pz        
-    57      0.283876   4 Cl py               38     -0.270051   3 Cl py        
-    62     -0.253191   4 Cl pz               43      0.238812   3 Cl pz        
-    54      0.175266   4 Cl pz               35     -0.164742   3 Cl pz        
-    61      0.157822   4 Cl py               42     -0.150372   3 Cl py        
- 
- Vector   55  Occ=2.000000D+00  E=-4.629565D-01
+    58     -0.456224   4 Cl pz               39      0.428847   3 Cl pz        
+    57      0.283930   4 Cl py               38     -0.270004   3 Cl py        
+    62     -0.253239   4 Cl pz               43      0.238762   3 Cl pz        
+    54      0.175319   4 Cl pz               35     -0.164706   3 Cl pz        
+    61      0.157858   4 Cl py               42     -0.150351   3 Cl py        
+
+ Vector   55  Occ=2.000000D+00  E=-4.628470D-01
               MO Center=  2.8D+00,  2.8D-01,  2.2D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.509076   4 Cl px               38     -0.413763   3 Cl py        
-    60      0.287664   4 Cl px               39     -0.252703   3 Cl pz        
-    42     -0.224946   3 Cl py               52     -0.194644   4 Cl px        
-    57     -0.179668   4 Cl py               37     -0.178634   3 Cl px        
-    34      0.158191   3 Cl py        
- 
- Vector   56  Occ=2.000000D+00  E=-3.609217D-01
+    56      0.510006   4 Cl px               38     -0.413245   3 Cl py        
+    60      0.288030   4 Cl px               39     -0.252406   3 Cl pz        
+    42     -0.224628   3 Cl py               52     -0.194993   4 Cl px        
+    57     -0.179609   4 Cl py               37     -0.177945   3 Cl px        
+    34      0.157988   3 Cl py               43     -0.136561   3 Cl pz        
+
+ Vector   56  Occ=2.000000D+00  E=-3.609456D-01
               MO Center=  1.8D+00, -1.1D-01,  3.4D-03, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.297806   2 C  pz                5      0.273560   1 C  pz        
-    39     -0.265188   3 Cl pz               24      0.250342   2 C  pz        
-    58     -0.251063   4 Cl pz                9      0.206315   1 C  pz        
-    19     -0.185260   2 C  py               43     -0.185845   3 Cl pz        
-    62     -0.184796   4 Cl pz              122     -0.177884   8 O  pz        
- 
- Vector   57  Occ=0.000000D+00  E= 1.490200D-01
+    20      0.297589   2 C  pz                5      0.273640   1 C  pz        
+    39     -0.265163   3 Cl pz               24      0.249971   2 C  pz        
+    58     -0.251147   4 Cl pz                9      0.206679   1 C  pz        
+    19     -0.185110   2 C  py               43     -0.185753   3 Cl pz        
+    62     -0.184790   4 Cl pz              122     -0.177954   8 O  pz        
+
+ Vector   57  Occ=0.000000D+00  E= 1.488749D-01
               MO Center=  1.4D+00, -3.0D-01, -1.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.616619   1 C  pz               24     -0.618363   2 C  pz        
-     8     -0.399545   1 C  py               23      0.362502   2 C  py        
-     5      0.340551   1 C  pz               20     -0.322177   2 C  pz        
-   126     -0.220236   8 O  pz                4     -0.218995   1 C  py        
-    19      0.194052   2 C  py               43      0.169602   3 Cl pz        
- 
- Vector   58  Occ=0.000000D+00  E= 1.638503D-01
-              MO Center=  2.8D+00,  3.0D-02,  6.6D-02, r^2= 4.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.486358   2 C  s                22      0.794820   2 C  px        
-    40     -0.678139   3 Cl s                41      0.661809   3 Cl px        
-    61      0.626344   4 Cl py               59     -0.548335   4 Cl s         
-    42     -0.502534   3 Cl py               62      0.390808   4 Cl pz        
-    43     -0.335326   3 Cl pz               18      0.265245   2 C  px        
- 
- Vector   59  Occ=0.000000D+00  E= 1.817162D-01
-              MO Center= -1.3D-01, -1.1D-01, -5.5D-02, r^2= 7.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   108      1.111048   7 P  s               123     -0.565453   8 O  s         
-   153     -0.533459  10 O  s               138     -0.527772   9 O  s         
-    23      0.511602   2 C  py               61      0.470305   4 Cl py        
-   168     -0.439941  11 O  s               191      0.418556  18 H  s         
-    59     -0.409260   4 Cl s                62      0.306094   4 Cl pz        
- 
- Vector   60  Occ=0.000000D+00  E= 2.124884D-01
+     9      0.616738   1 C  pz               24     -0.618683   2 C  pz        
+     8     -0.399551   1 C  py               23      0.362486   2 C  py        
+     5      0.340181   1 C  pz               20     -0.322357   2 C  pz        
+   126     -0.220303   8 O  pz                4     -0.218861   1 C  py        
+    19      0.194129   2 C  py               43      0.169698   3 Cl pz        
+
+ Vector   58  Occ=0.000000D+00  E= 1.639226D-01
+              MO Center=  2.8D+00,  2.8D-02,  6.5D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.486192   2 C  s                22      0.794524   2 C  px        
+    40     -0.678420   3 Cl s                41      0.662196   3 Cl px        
+    61      0.625526   4 Cl py               59     -0.547469   4 Cl s         
+    42     -0.502538   3 Cl py               62      0.390286   4 Cl pz        
+    43     -0.335332   3 Cl pz               18      0.265333   2 C  px        
+
+ Vector   59  Occ=0.000000D+00  E= 1.816953D-01
+              MO Center= -1.3D-01, -1.1D-01, -5.3D-02, r^2= 7.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      1.110276   7 P  s               123     -0.566540   8 O  s         
+   153     -0.532309  10 O  s               138     -0.527745   9 O  s         
+    23      0.511510   2 C  py               61      0.470862   4 Cl py        
+   168     -0.439219  11 O  s               191      0.419603  18 H  s         
+    59     -0.409726   4 Cl s                62      0.306445   4 Cl pz        
+
+ Vector   60  Occ=0.000000D+00  E= 2.125598D-01
               MO Center= -3.1D-01, -9.3D-02, -2.2D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   108      0.773657   7 P  s                23     -0.699891   2 C  py        
-   153     -0.634388  10 O  s                59      0.526616   4 Cl s         
-    41      0.515233   3 Cl px               61     -0.515927   4 Cl py        
-    40     -0.473869   3 Cl s                24     -0.469600   2 C  pz        
-   109     -0.468194   7 P  px              138     -0.456360   9 O  s         
- 
- Vector   61  Occ=0.000000D+00  E= 2.414700D-01
-              MO Center= -1.1D+00, -9.5D-02,  4.9D-01, r^2= 8.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    74      1.098898   5 C  s                89      0.964723   6 C  s         
-   179     -0.747938  12 H  s               123      0.640051   8 O  s         
-   185     -0.625881  15 H  s               109     -0.582955   7 P  px        
-   183     -0.576056  14 H  s                 6     -0.508686   1 C  s         
-   111     -0.443950   7 P  pz              108     -0.440620   7 P  s         
- 
- Vector   62  Occ=0.000000D+00  E= 2.466652D-01
-              MO Center= -2.0D+00,  3.3D-01, -6.4D-02, r^2= 7.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    89      1.264315   6 C  s               168      0.922790  11 O  s         
-    74     -0.825030   5 C  s               187     -0.731163  16 H  s         
-   189     -0.701086  17 H  s               110     -0.612324   7 P  py        
-   109      0.570719   7 P  px              138     -0.561001   9 O  s         
-   111     -0.458280   7 P  pz              181      0.386493  13 H  s         
- 
- Vector   63  Occ=0.000000D+00  E= 2.486326D-01
-              MO Center= -1.5D+00, -5.7D-02, -2.2D-01, r^2= 6.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    74      0.731947   5 C  s               153     -0.710932  10 O  s         
-   110      0.576033   7 P  py              179     -0.543236  12 H  s         
-   111     -0.534962   7 P  pz              185      0.519969  15 H  s         
-   109      0.469914   7 P  px              123     -0.450991   8 O  s         
-    91     -0.406858   6 C  py              181     -0.399366  13 H  s         
- 
- Vector   64  Occ=0.000000D+00  E= 2.853996D-01
-              MO Center= -1.3D+00, -9.2D-02,  8.3D-01, r^2= 7.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    74      1.444724   5 C  s               183     -1.294961  14 H  s         
-    89     -1.131414   6 C  s               185      0.801869  15 H  s         
-   189      0.692090  17 H  s               181     -0.686392  13 H  s         
-   191      0.676137  18 H  s                 6     -0.614103   1 C  s         
-    75      0.609786   5 C  px              153      0.424311  10 O  s         
- 
- Vector   65  Occ=0.000000D+00  E= 2.930244D-01
-              MO Center= -1.8D+00,  1.8D-01,  4.9D-01, r^2= 8.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    89      1.628211   6 C  s                74      1.326477   5 C  s         
-   181     -0.961061  13 H  s               185     -0.903357  15 H  s         
-   189     -0.799324  17 H  s               168     -0.594899  11 O  s         
-    77     -0.506735   5 C  pz              183     -0.500962  14 H  s         
-   187     -0.479360  16 H  s               109      0.344210   7 P  px        
- 
- Vector   66  Occ=0.000000D+00  E= 3.116738D-01
-              MO Center= -2.3D+00,  1.1D+00, -1.3D-02, r^2= 9.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   187      1.405418  16 H  s               179      1.206954  12 H  s         
-    91     -0.833966   6 C  py               75      0.707743   5 C  px        
-    92      0.617147   6 C  pz              185     -0.557110  15 H  s         
-    90      0.412491   6 C  px              181     -0.387621  13 H  s         
-     6     -0.374656   1 C  s               183     -0.373329  14 H  s         
- 
- Vector   67  Occ=0.000000D+00  E= 3.147006D-01
-              MO Center= -1.6D+00,  2.0D-01,  6.3D-02, r^2= 1.2D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   179      1.160691  12 H  s               187     -1.098617  16 H  s         
-   191     -1.099838  18 H  s                92     -0.919749   6 C  pz        
-   189      0.658507  17 H  s                 6      0.652191   1 C  s         
-    75      0.648722   5 C  px                8     -0.561669   1 C  py        
-     7     -0.445648   1 C  px              181     -0.400076  13 H  s         
- 
- Vector   68  Occ=0.000000D+00  E= 3.249421D-01
-              MO Center= -1.2D+00, -6.8D-01,  6.5D-01, r^2= 9.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   183      1.242367  14 H  s               191      1.218302  18 H  s         
-   181     -0.887383  13 H  s                 6     -0.766909   1 C  s         
-    77     -0.676580   5 C  pz              189      0.667613  17 H  s         
-   187     -0.643697  16 H  s                76     -0.552123   5 C  py        
-    92     -0.551198   6 C  pz               75     -0.521417   5 C  px        
- 
- Vector   69  Occ=0.000000D+00  E= 3.429957D-01
-              MO Center= -1.8D+00,  1.3D+00,  5.8D-02, r^2= 6.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   189      1.392675  17 H  s               185     -1.314625  15 H  s         
-    90      1.203605   6 C  px              191     -0.552518  18 H  s         
-    77      0.542135   5 C  pz              179     -0.488963  12 H  s         
-   168      0.427268  11 O  s               108      0.360464   7 P  s         
-    21      0.305584   2 C  s                76     -0.284009   5 C  py        
- 
- Vector   70  Occ=0.000000D+00  E= 3.485187D-01
-              MO Center= -2.1D+00, -5.0D-01,  8.8D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-   181      1.194268  13 H  s                76      1.042143   5 C  py        
-   185     -0.605929  15 H  s               183     -0.555115  14 H  s         
-   171     -0.532709  11 O  pz              109      0.525156   7 P  px        
-   111     -0.489327   7 P  pz              179      0.438701  12 H  s         
-   189      0.439962  17 H  s               110      0.424650   7 P  py        
- 
- Vector   71  Occ=0.000000D+00  E= 3.613639D-01
+   108      0.773999   7 P  s                23     -0.699712   2 C  py        
+   153     -0.634699  10 O  s                59      0.526663   4 Cl s         
+    41      0.515175   3 Cl px               61     -0.515881   4 Cl py        
+    40     -0.473844   3 Cl s                24     -0.469447   2 C  pz        
+   109     -0.466063   7 P  px              138     -0.456325   9 O  s         
+
+ Vector   61  Occ=0.000000D+00  E= 2.413839D-01
+              MO Center= -1.1D+00, -1.0D-01,  5.1D-01, r^2= 8.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    74      1.109251   5 C  s                89      0.961766   6 C  s         
+   179     -0.754973  12 H  s               123      0.634610   8 O  s         
+   185     -0.619120  15 H  s               109     -0.577380   7 P  px        
+   183     -0.577799  14 H  s                 6     -0.505732   1 C  s         
+   111     -0.450038   7 P  pz              108     -0.437135   7 P  s         
+
+ Vector   62  Occ=0.000000D+00  E= 2.465290D-01
+              MO Center= -2.0D+00,  3.3D-01, -4.8D-02, r^2= 7.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89      1.275265   6 C  s               168      0.913449  11 O  s         
+    74     -0.848887   5 C  s               187     -0.739466  16 H  s         
+   189     -0.698020  17 H  s               110     -0.628952   7 P  py        
+   138     -0.564728   9 O  s               109      0.556010   7 P  px        
+   111     -0.440573   7 P  pz              181      0.399568  13 H  s         
+
+ Vector   63  Occ=0.000000D+00  E= 2.485752D-01
+              MO Center= -1.5D+00, -5.1D-02, -2.5D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   153     -0.708365  10 O  s                74      0.693620   5 C  s         
+   110      0.556320   7 P  py              111     -0.543419   7 P  pz        
+   179     -0.524759  12 H  s               185      0.520331  15 H  s         
+   109      0.492944   7 P  px              123     -0.455801   8 O  s         
+    91     -0.402895   6 C  py                6      0.389151   1 C  s         
+
+ Vector   64  Occ=0.000000D+00  E= 2.852222D-01
+              MO Center= -1.3D+00, -9.4D-02,  8.3D-01, r^2= 7.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    74      1.443643   5 C  s               183     -1.293742  14 H  s         
+    89     -1.130760   6 C  s               185      0.800359  15 H  s         
+   189      0.692299  17 H  s               181     -0.687753  13 H  s         
+   191      0.677032  18 H  s                 6     -0.614352   1 C  s         
+    75      0.609950   5 C  px              153      0.424161  10 O  s         
+
+ Vector   65  Occ=0.000000D+00  E= 2.928684D-01
+              MO Center= -1.8D+00,  1.8D-01,  4.9D-01, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89      1.628861   6 C  s                74      1.324164   5 C  s         
+   181     -0.962866  13 H  s               185     -0.900763  15 H  s         
+   189     -0.801093  17 H  s               168     -0.595251  11 O  s         
+    77     -0.508558   5 C  pz              183     -0.499226  14 H  s         
+   187     -0.480838  16 H  s               109      0.343038   7 P  px        
+
+ Vector   66  Occ=0.000000D+00  E= 3.114913D-01
+              MO Center= -2.3D+00,  1.1D+00, -3.0D-02, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   187      1.412621  16 H  s               179      1.199344  12 H  s         
+    91     -0.834741   6 C  py               75      0.703695   5 C  px        
+    92      0.624323   6 C  pz              185     -0.557910  15 H  s         
+    90      0.411276   6 C  px              181     -0.384386  13 H  s         
+     6     -0.378595   1 C  s               183     -0.371592  14 H  s         
+
+ Vector   67  Occ=0.000000D+00  E= 3.144948D-01
+              MO Center= -1.6D+00,  1.9D-01,  8.1D-02, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   179      1.168173  12 H  s               191     -1.096344  18 H  s         
+   187     -1.088861  16 H  s                92     -0.916958   6 C  pz        
+   189      0.660722  17 H  s                75      0.653302   5 C  px        
+     6      0.648896   1 C  s                 8     -0.560987   1 C  py        
+     7     -0.443584   1 C  px              181     -0.400858  13 H  s         
+
+ Vector   68  Occ=0.000000D+00  E= 3.247255D-01
+              MO Center= -1.2D+00, -6.9D-01,  6.6D-01, r^2= 9.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      1.244587  14 H  s               191      1.218222  18 H  s         
+   181     -0.889397  13 H  s                 6     -0.766181   1 C  s         
+    77     -0.677392   5 C  pz              189      0.664388  17 H  s         
+   187     -0.641820  16 H  s                76     -0.553654   5 C  py        
+    92     -0.549266   6 C  pz               75     -0.522178   5 C  px        
+
+ Vector   69  Occ=0.000000D+00  E= 3.428776D-01
+              MO Center= -1.8D+00,  1.3D+00,  6.1D-02, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   189      1.389369  17 H  s               185     -1.315485  15 H  s         
+    90      1.203054   6 C  px              191     -0.550867  18 H  s         
+    77      0.542634   5 C  pz              179     -0.490323  12 H  s         
+   168      0.427882  11 O  s               108      0.361512   7 P  s         
+    21      0.304484   2 C  s                76     -0.288191   5 C  py        
+
+ Vector   70  Occ=0.000000D+00  E= 3.484049D-01
+              MO Center= -2.1D+00, -4.9D-01,  8.7D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   181      1.190287  13 H  s                76      1.038764   5 C  py        
+   185     -0.612848  15 H  s               183     -0.553458  14 H  s         
+   171     -0.531817  11 O  pz              109      0.525488   7 P  px        
+   111     -0.490746   7 P  pz              189      0.443752  17 H  s         
+   179      0.439095  12 H  s                90      0.427292   6 C  px        
+
+ Vector   71  Occ=0.000000D+00  E= 3.612712D-01
               MO Center= -1.9D+00,  4.4D-01, -4.8D-01, r^2= 7.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   111      0.870818   7 P  pz              181      0.807476  13 H  s         
-    91     -0.788440   6 C  py               92     -0.741424   6 C  pz        
-     7      0.710223   1 C  px               89      0.703138   6 C  s         
-   155     -0.694280  10 O  py               21     -0.606730   2 C  s         
-   108     -0.577366   7 P  s                77      0.560199   5 C  pz        
- 
- Vector   72  Occ=0.000000D+00  E= 3.789965D-01
+   111      0.870487   7 P  pz              181      0.807324  13 H  s         
+    91     -0.787951   6 C  py               92     -0.741391   6 C  pz        
+     7      0.711661   1 C  px               89      0.703233   6 C  s         
+   155     -0.694271  10 O  py               21     -0.607922   2 C  s         
+   108     -0.577636   7 P  s                77      0.558576   5 C  pz        
+
+ Vector   72  Occ=0.000000D+00  E= 3.788858D-01
               MO Center= -1.9D+00, -2.2D-01,  6.1D-01, r^2= 6.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   110     -0.957239   7 P  py              179     -0.910969  12 H  s         
-    74      0.874989   5 C  s                75     -0.653529   5 C  px        
-   109      0.628292   7 P  px               91     -0.591321   6 C  py        
-   171     -0.577080  11 O  pz              104     -0.549721   7 P  s         
-   191     -0.512905  18 H  s                76      0.474831   5 C  py        
- 
- Vector   73  Occ=0.000000D+00  E= 4.184428D-01
+   110     -0.957631   7 P  py              179     -0.909049  12 H  s         
+    74      0.874241   5 C  s                75     -0.652231   5 C  px        
+   109      0.628475   7 P  px               91     -0.591045   6 C  py        
+   171     -0.577481  11 O  pz              104     -0.550844   7 P  s         
+   191     -0.512600  18 H  s                76      0.475019   5 C  py        
+
+ Vector   73  Occ=0.000000D+00  E= 4.183855D-01
               MO Center=  6.5D-01, -3.1D-01, -1.7D-01, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.403289   1 C  px               23      1.234915   2 C  py        
-   123      1.211223   8 O  s                 8     -1.146948   1 C  py        
-   191     -1.121302  18 H  s                40      0.916217   3 Cl s         
-     9     -0.813381   1 C  pz               59     -0.813398   4 Cl s         
-    24      0.797665   2 C  pz               41     -0.730466   3 Cl px        
- 
- Vector   74  Occ=0.000000D+00  E= 4.641767D-01
+     7      1.405220   1 C  px               23      1.235518   2 C  py        
+   123      1.212002   8 O  s                 8     -1.146109   1 C  py        
+   191     -1.120552  18 H  s                40      0.916711   3 Cl s         
+     9     -0.812925   1 C  pz               59     -0.812851   4 Cl s         
+    24      0.797935   2 C  pz               41     -0.730594   3 Cl px        
+
+ Vector   74  Occ=0.000000D+00  E= 4.642196D-01
               MO Center=  1.5D+00, -1.1D-01, -2.2D-01, r^2= 7.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      3.835707   1 C  s                21     -3.293633   2 C  s         
-    22      3.009540   2 C  px                7      2.340338   1 C  px        
-     8      1.137517   1 C  py               23      1.102581   2 C  py        
-   111     -0.839421   7 P  pz               59     -0.774929   4 Cl s         
-     9      0.693466   1 C  pz              109      0.610202   7 P  px        
- 
- Vector   75  Occ=0.000000D+00  E= 4.732121D-01
-              MO Center=  2.6D+00,  1.8D-01,  6.6D-02, r^2= 5.6D+00
+     6      3.838725   1 C  s                21     -3.297039   2 C  s         
+    22      3.010166   2 C  px                7      2.341080   1 C  px        
+     8      1.138843   1 C  py               23      1.102205   2 C  py        
+   111     -0.839854   7 P  pz               59     -0.771617   4 Cl s         
+     9      0.694273   1 C  pz              109      0.611281   7 P  px        
+
+ Vector   75  Occ=0.000000D+00  E= 4.733060D-01
+              MO Center=  2.6D+00,  1.8D-01,  6.7D-02, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.341527   2 C  s                40     -1.316717   3 Cl s         
-    59     -1.198463   4 Cl s                 6     -0.997224   1 C  s         
-    36      0.858055   3 Cl s                55      0.811023   4 Cl s         
-   108     -0.620343   7 P  s                 7     -0.453468   1 C  px        
-   104      0.435236   7 P  s               111      0.279433   7 P  pz        
- 
- Vector   76  Occ=0.000000D+00  E= 4.842328D-01
+    21      1.334008   2 C  s                40     -1.318030   3 Cl s         
+    59     -1.200171   4 Cl s                 6     -0.988332   1 C  s         
+    36      0.858593   3 Cl s                55      0.811274   4 Cl s         
+   108     -0.619668   7 P  s                 7     -0.447796   1 C  px        
+   104      0.434613   7 P  s               111      0.277450   7 P  pz        
+
+ Vector   76  Occ=0.000000D+00  E= 4.843725D-01
               MO Center= -2.2D+00, -3.1D-01, -5.3D-01, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-   109      1.283794   7 P  px              108     -1.037495   7 P  s         
-   105     -1.015000   7 P  px              104      0.754400   7 P  s         
-    21     -0.571203   2 C  s                 6      0.503981   1 C  s         
-   153      0.494713  10 O  s               107     -0.459986   7 P  pz        
-   168      0.410850  11 O  s                 8      0.394832   1 C  py        
- 
- Vector   77  Occ=0.000000D+00  E= 5.233208D-01
+   109      1.284023   7 P  px              108     -1.038863   7 P  s         
+   105     -1.014736   7 P  px              104      0.755867   7 P  s         
+    21     -0.567490   2 C  s                 6      0.499525   1 C  s         
+   153      0.495167  10 O  s               107     -0.460772   7 P  pz        
+   168      0.410769  11 O  s                 8      0.392579   1 C  py        
+
+ Vector   77  Occ=0.000000D+00  E= 5.233281D-01
               MO Center= -4.2D-01, -1.4D-01, -6.3D-01, r^2= 6.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.504729   1 C  s                22      1.164999   2 C  px        
-   108     -1.126443   7 P  s               109     -0.985151   7 P  px        
-    21     -0.940539   2 C  s               111      0.892633   7 P  pz        
-   110     -0.855348   7 P  py              107     -0.769969   7 P  pz        
-   105      0.673933   7 P  px                8      0.622056   1 C  py        
- 
+     6      1.504689   1 C  s                22      1.164479   2 C  px        
+   108     -1.128770   7 P  s               109     -0.985524   7 P  px        
+    21     -0.940738   2 C  s               111      0.890767   7 P  pz        
+   110     -0.857216   7 P  py              107     -0.769060   7 P  pz        
+   105      0.674199   7 P  px                8      0.622714   1 C  py        
+
+ Vector   78  Occ=0.000000D+00  E= 5.533205D-01
+              MO Center= -8.5D-01,  1.6D-02,  2.9D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      2.730994   7 P  s               111      1.433493   7 P  pz        
+   104     -1.208297   7 P  s               110      0.726954   7 P  py        
+   107     -0.681401   7 P  pz               77      0.644351   5 C  pz        
+   123     -0.589058   8 O  s               168     -0.521764  11 O  s         
+     7      0.474474   1 C  px               59     -0.453837   4 Cl s         
+
+ Vector   79  Occ=0.000000D+00  E= 5.655802D-01
+              MO Center=  2.4D+00,  3.5D-01,  2.8D-01, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      1.272555   3 Cl s                59     -1.223580   4 Cl s         
+    55      0.780676   4 Cl s                36     -0.744020   3 Cl s         
+    22     -0.596438   2 C  px               60      0.443725   4 Cl px        
+     8     -0.424471   1 C  py               21      0.385227   2 C  s         
+   191     -0.382237  18 H  s                57      0.303012   4 Cl py        
+
+ Vector   80  Occ=0.000000D+00  E= 5.843793D-01
+              MO Center= -4.6D-01, -3.0D-01,  2.4D-02, r^2= 8.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   110      1.798712   7 P  py              106     -0.894062   7 P  py        
+   138      0.694435   9 O  s                91      0.523542   6 C  py        
+   168     -0.431041  11 O  s                76      0.405076   5 C  py        
+    43     -0.402111   3 Cl pz              109     -0.399444   7 P  px        
+   181      0.399748  13 H  s                 7     -0.393108   1 C  px        
+
+ Vector   81  Occ=0.000000D+00  E= 5.952616D-01
+              MO Center=  2.6D+00,  7.4D-02,  1.1D-01, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    43      0.697925   3 Cl pz              110      0.635436   7 P  py        
+    39     -0.611232   3 Cl pz               62      0.576081   4 Cl pz        
+    61     -0.564022   4 Cl py               42     -0.529123   3 Cl py        
+    58     -0.529990   4 Cl pz               38      0.498617   3 Cl py        
+    57      0.484883   4 Cl py              106     -0.302353   7 P  py        
+
+ Vector   82  Occ=0.000000D+00  E= 6.052798D-01
+              MO Center=  3.1D+00,  3.0D-01,  2.5D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    41      0.843428   3 Cl px               61      0.799739   4 Cl py        
+    21      0.677839   2 C  s                57     -0.661684   4 Cl py        
+    37     -0.651313   3 Cl px               62      0.551232   4 Cl pz        
+    42     -0.506743   3 Cl py               58     -0.457712   4 Cl pz        
+    38      0.431392   3 Cl py               43     -0.304059   3 Cl pz        
+
+ Vector   83  Occ=0.000000D+00  E= 6.417451D-01
+              MO Center=  1.6D+00,  3.4D-02,  8.0D-02, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   110      0.818962   7 P  py               56     -0.664864   4 Cl px        
+    60      0.578624   4 Cl px               21     -0.570469   2 C  s         
+   191      0.560045  18 H  s                22      0.541654   2 C  px        
+   108      0.479219   7 P  s                40     -0.456571   3 Cl s         
+    38     -0.401073   3 Cl py               39     -0.399815   3 Cl pz        
+
+ Vector   84  Occ=0.000000D+00  E= 6.537944D-01
+              MO Center=  2.8D+00,  3.9D-01,  2.3D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    62      0.815092   4 Cl pz               58     -0.707696   4 Cl pz        
+    43     -0.700961   3 Cl pz               39      0.608889   3 Cl pz        
+    61     -0.547971   4 Cl py               42      0.529028   3 Cl py        
+    57      0.493351   4 Cl py               38     -0.476296   3 Cl py        
+    54      0.177792   4 Cl pz               35     -0.153709   3 Cl pz        
+
+ Vector   85  Occ=0.000000D+00  E= 6.638000D-01
+              MO Center=  1.1D+00, -4.9D-02,  5.4D-02, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.682484   2 C  px               41      0.556122   3 Cl px        
+    37     -0.538098   3 Cl px               60     -0.537660   4 Cl px        
+     3      0.428984   1 C  px              108      0.363464   7 P  s         
+    18     -0.317677   2 C  px               56      0.315321   4 Cl px        
+   124      0.296649   8 O  px               76     -0.291022   5 C  py        
+
+ Vector   86  Occ=0.000000D+00  E= 6.834845D-01
+              MO Center=  1.4D+00,  6.7D-02,  4.0D-02, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.822395   1 C  px               60     -0.729905   4 Cl px        
+    56      0.593439   4 Cl px               41      0.542613   3 Cl px        
+    42      0.535952   3 Cl py               21     -0.426807   2 C  s         
+   123      0.373493   8 O  s               108      0.370465   7 P  s         
+    37     -0.363976   3 Cl px               43      0.363556   3 Cl pz        
+
+ Vector   87  Occ=0.000000D+00  E= 7.091147D-01
+              MO Center=  1.1D+00, -1.0D-01,  1.6D-01, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.959361   1 C  px              108      0.842204   7 P  s         
+    40     -0.790859   3 Cl s                21     -0.782018   2 C  s         
+    59      0.740567   4 Cl s                61     -0.621973   4 Cl py        
+    42     -0.546110   3 Cl py               36      0.464819   3 Cl s         
+    62     -0.401120   4 Cl pz               55     -0.386658   4 Cl s         
+
+ Vector   88  Occ=0.000000D+00  E= 7.331867D-01
+              MO Center= -2.0D+00,  2.4D-01,  3.6D-01, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    75      0.709402   5 C  px               92      0.599747   6 C  pz        
+    91      0.579478   6 C  py               77      0.571144   5 C  pz        
+   168      0.433826  11 O  s                90     -0.409054   6 C  px        
+    73     -0.404819   5 C  pz               87     -0.369725   6 C  py        
+   153      0.367620  10 O  s               108      0.363858   7 P  s         
+
+ Vector   89  Occ=0.000000D+00  E= 7.461223D-01
+              MO Center= -1.2D+00,  6.6D-01, -1.5D-01, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    92      0.795882   6 C  pz                7     -0.749640   1 C  px        
+     6     -0.700343   1 C  s                75     -0.669557   5 C  px        
+    21      0.644046   2 C  s                90      0.584228   6 C  px        
+    88     -0.425120   6 C  pz              153      0.406306  10 O  s         
+     8     -0.379749   1 C  py               87     -0.368603   6 C  py        
+
+ Vector   90  Occ=0.000000D+00  E= 7.592447D-01
+              MO Center= -1.3D+00, -5.5D-01,  1.1D+00, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    76      1.163658   5 C  py               72     -0.614350   5 C  py        
+     7     -0.454686   1 C  px              168     -0.439321  11 O  s         
+    75      0.400284   5 C  px                6     -0.395448   1 C  s         
+     8     -0.380732   1 C  py              180      0.362530  13 H  s         
+    21      0.358639   2 C  s               106      0.315458   7 P  py        
+
+ Vector   91  Occ=0.000000D+00  E= 7.695112D-01
+              MO Center= -1.5D+00,  1.5D+00, -7.3D-01, r^2= 6.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    90      1.354319   6 C  px               86     -0.630106   6 C  px        
+     6      0.523527   1 C  s                92     -0.370052   6 C  pz        
+   184     -0.358466  15 H  s               188      0.343205  17 H  s         
+    21     -0.326811   2 C  s                77      0.327127   5 C  pz        
+   109     -0.299190   7 P  px              105      0.270637   7 P  px        
+
+ Vector   92  Occ=0.000000D+00  E= 7.756306D-01
+              MO Center=  7.6D-01, -2.4D-01,  2.5D-01, r^2= 7.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.659670   2 C  pz               20     -0.569253   2 C  pz        
+     9      0.477748   1 C  pz               23     -0.479639   2 C  py        
+    75     -0.450572   5 C  px               19      0.423259   2 C  py        
+     5     -0.403079   1 C  pz                6      0.360926   1 C  s         
+   110      0.328109   7 P  py               43     -0.319309   3 Cl pz        
+
+ Vector   93  Occ=0.000000D+00  E= 8.153839D-01
+              MO Center= -4.3D-01, -1.6D-01,  1.5D-01, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.472715   1 C  s               110     -0.805577   7 P  py        
+    21     -0.654211   2 C  s                76      0.650175   5 C  py        
+    92      0.607365   6 C  pz                7      0.534770   1 C  px        
+     8      0.468845   1 C  py               75     -0.441867   5 C  px        
+     2     -0.422869   1 C  s                40     -0.410766   3 Cl s         
+
+ Vector   94  Occ=0.000000D+00  E= 8.321177D-01
+              MO Center= -1.5D+00, -1.1D-01,  2.0D-01, r^2= 6.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   110      0.783131   7 P  py               91      0.738453   6 C  py        
+    92     -0.655905   6 C  pz              108      0.648748   7 P  s         
+     6      0.591073   1 C  s                77     -0.563607   5 C  pz        
+   123     -0.566217   8 O  s               168     -0.556271  11 O  s         
+   113     -0.536783   7 P  dxy             187     -0.385580  16 H  s         
+
+ Vector   95  Occ=0.000000D+00  E= 8.600931D-01
+              MO Center= -1.3D+00,  3.1D-01, -5.0D-01, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    91      0.891961   6 C  py              153      0.538260  10 O  s         
+    87     -0.525951   6 C  py                7     -0.510525   1 C  px        
+    75      0.440084   5 C  px              106      0.432481   7 P  py        
+   113      0.430191   7 P  dxy             114     -0.412282   7 P  dxz       
+    24      0.371356   2 C  pz              140      0.366330   9 O  py        
+
+ Vector   96  Occ=0.000000D+00  E= 8.785857D-01
+              MO Center=  7.0D-01, -2.6D-01, -1.9D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.081411   1 C  pz               24     -0.799169   2 C  pz        
+     5     -0.635678   1 C  pz               23      0.591099   2 C  py        
+     8     -0.455779   1 C  py              113      0.452854   7 P  dxy       
+    20      0.449984   2 C  pz              110      0.446793   7 P  py        
+    19     -0.392399   2 C  py              111     -0.384113   7 P  pz        
+
+ Vector   97  Occ=0.000000D+00  E= 9.145530D-01
+              MO Center=  1.7D+00,  7.2D-02,  8.9D-03, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    40      1.541459   3 Cl s                59     -1.542425   4 Cl s         
+    23      1.117667   2 C  py                8      0.793855   1 C  py        
+    24      0.787003   2 C  pz               61      0.787284   4 Cl py        
+    41     -0.741852   3 Cl px               22     -0.559936   2 C  px        
+    55      0.551087   4 Cl s               108     -0.539970   7 P  s         
+
+ Vector   98  Occ=0.000000D+00  E= 9.349000D-01
+              MO Center= -2.1D+00, -4.4D-01,  1.2D+00, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    77      1.388278   5 C  pz              108      1.350683   7 P  s         
+    75     -0.990807   5 C  px              179     -0.786323  12 H  s         
+   111      0.744950   7 P  pz               92     -0.713059   6 C  pz        
+   104     -0.549764   7 P  s               123     -0.552245   8 O  s         
+    74      0.528858   5 C  s                73     -0.487897   5 C  pz        
+
+ Vector   99  Occ=0.000000D+00  E= 1.002815D+00
+              MO Center= -1.3D+00, -4.5D-01, -4.7D-01, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.280852   2 C  s               140      0.842526   9 O  py        
+   191     -0.770740  18 H  s                 8     -0.738705   1 C  py        
+     7     -0.723708   1 C  px               89     -0.706036   6 C  s         
+   106      0.668361   7 P  py               91     -0.616078   6 C  py        
+   115     -0.508320   7 P  dyy               9     -0.459356   1 C  pz        
+
+ Vector  100  Occ=0.000000D+00  E= 1.012381D+00
+              MO Center=  7.4D-01, -5.0D-01, -1.0D-01, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.801131   1 C  py               22      1.603052   2 C  px        
+    40     -1.530116   3 Cl s                21      1.428843   2 C  s         
+   191      1.422438  18 H  s                 6      1.271472   1 C  s         
+   108     -1.200462   7 P  s                 9      1.041334   1 C  pz        
+    23     -0.858645   2 C  py              123     -0.845496   8 O  s         
+
+ Vector  101  Occ=0.000000D+00  E= 1.032053D+00
+              MO Center=  2.8D+00,  1.7D-01,  1.5D-01, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.832104   3 Cl dxz              45     -0.531362   3 Cl dxy       
+    66      0.476921   4 Cl dyy              67     -0.463796   4 Cl dyz       
+    68     -0.462519   4 Cl dzz              65     -0.299906   4 Cl dxz       
+    49     -0.266820   3 Cl dzz              47      0.241724   3 Cl dyy       
+    48     -0.227810   3 Cl dyz              30      0.188910   2 C  dzz       
+
+ Vector  102  Occ=0.000000D+00  E= 1.045677D+00
+              MO Center= -5.7D-01,  3.6D-01, -2.2D-01, r^2= 8.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.599947   2 C  s                59     -0.961290   4 Cl s         
+    17     -0.710155   2 C  s                23      0.693366   2 C  py        
+    92      0.679399   6 C  pz              116     -0.674977   7 P  dyz       
+     6      0.636072   1 C  s               191     -0.576430  18 H  s         
+    61      0.526302   4 Cl py               75     -0.513724   5 C  px        
+
+ Vector  103  Occ=0.000000D+00  E= 1.053930D+00
+              MO Center= -1.0D+00,  2.3D-01,  2.6D-01, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.023841   2 C  py                7      0.935682   1 C  px        
+    59     -0.885293   4 Cl s               108      0.675000   7 P  s         
+    21      0.661010   2 C  s                24      0.636022   2 C  pz        
+     8     -0.621688   1 C  py              189      0.526538  17 H  s         
+   183     -0.506685  14 H  s               191     -0.503754  18 H  s         
+
+ Vector  104  Occ=0.000000D+00  E= 1.069210D+00
+              MO Center= -9.4D-01,  2.4D-01, -1.9D-01, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.586205   2 C  s                 8     -0.995333   1 C  py        
+   191     -0.934578  18 H  s               187     -0.777891  16 H  s         
+    92     -0.733260   6 C  pz              116      0.718734   7 P  dyz       
+    74     -0.536605   5 C  s                 7     -0.518151   1 C  px        
+     9     -0.518043   1 C  pz              113      0.495497   7 P  dxy       
+
+ Vector  105  Occ=0.000000D+00  E= 1.099773D+00
+              MO Center=  1.5D+00, -2.4D-01, -7.1D-02, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.985387   1 C  s                 7      1.535515   1 C  px        
+    22      1.331413   2 C  px               23      0.906914   2 C  py        
+    59     -0.838713   4 Cl s                21     -0.827402   2 C  s         
+    48      0.743359   3 Cl dyz               2     -0.554767   1 C  s         
+    24      0.522738   2 C  pz                3     -0.420690   1 C  px        
+
+ Vector  106  Occ=0.000000D+00  E= 1.105975D+00
+              MO Center= -1.5D+00, -1.4D-01,  9.6D-01, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   183      1.107749  14 H  s                75     -0.825573   5 C  px        
+   181     -0.669361  13 H  s               182     -0.621579  14 H  s         
+    76     -0.548967   5 C  py              189      0.547966  17 H  s         
+    71      0.538614   5 C  px               90      0.526426   6 C  px        
+     7      0.509750   1 C  px              185     -0.512206  15 H  s         
+
+ Vector  107  Occ=0.000000D+00  E= 1.118405D+00
+              MO Center=  2.0D-01,  3.4D-01,  4.3D-01, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.734761   2 C  py              181     -0.680794  13 H  s         
+    48      0.670010   3 Cl dyz             189     -0.672351  17 H  s         
+    65      0.620678   4 Cl dxz              59     -0.611388   4 Cl s         
+    90     -0.613236   6 C  px                8     -0.598849   1 C  py        
+   179      0.586046  12 H  s               185      0.580095  15 H  s         
+
+ Vector  108  Occ=0.000000D+00  E= 1.124563D+00
+              MO Center=  3.2D+00, -7.5D-01, -4.8D-01, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    46      0.740441   3 Cl dxz              47     -0.670361   3 Cl dyy       
+    49      0.618845   3 Cl dzz              48      0.595689   3 Cl dyz       
+    45     -0.426637   3 Cl dxy             189      0.214839  17 H  s         
+    65     -0.210333   4 Cl dxz             188     -0.143442  17 H  s         
+    90      0.142711   6 C  px               67      0.138197   4 Cl dyz       
+
+ Vector  109  Occ=0.000000D+00  E= 1.125960D+00
+              MO Center=  2.1D+00,  1.2D+00,  8.0D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    65      1.168513   4 Cl dxz              64     -0.970832   4 Cl dxy       
+    68     -0.323812   4 Cl dzz             189      0.297715  17 H  s         
+    48     -0.237511   3 Cl dyz              75     -0.236907   5 C  px        
+    63      0.218885   4 Cl dxx             179     -0.219830  12 H  s         
+    24     -0.180329   2 C  pz              183      0.180820  14 H  s         
+
+ Vector  110  Occ=0.000000D+00  E= 1.128696D+00
+              MO Center=  7.3D-01, -5.9D-02,  1.2D-01, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.705111   1 C  s                48     -0.590424   3 Cl dyz       
+   191     -0.545429  18 H  s                22      0.525691   2 C  px        
+    90     -0.505303   6 C  px                7      0.492528   1 C  px        
+   189     -0.485044  17 H  s                65     -0.469093   4 Cl dxz       
+   108      0.470682   7 P  s               190      0.441143  18 H  s         
+
+ Vector  111  Occ=0.000000D+00  E= 1.141338D+00
+              MO Center= -8.6D-01, -5.8D-03, -3.2D-02, r^2= 9.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   191      1.075268  18 H  s                 6     -0.960336   1 C  s         
+    74      0.894952   5 C  s                 7      0.858427   1 C  px        
+   179     -0.857668  12 H  s                 8      0.678071   1 C  py        
+   185      0.629130  15 H  s               187     -0.573549  16 H  s         
+    75     -0.549618   5 C  px                2      0.519860   1 C  s         
+
+ Vector  112  Occ=0.000000D+00  E= 1.162110D+00
+              MO Center= -2.0D+00,  4.0D-01,  7.4D-02, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   187     -0.990867  16 H  s                89      0.945885   6 C  s         
+   181     -0.739177  13 H  s               114      0.620456   7 P  dxz       
+   116     -0.494094   7 P  dyz              92     -0.472090   6 C  pz        
+   186      0.451663  16 H  s               180      0.439064  13 H  s         
+   189      0.425910  17 H  s                85     -0.422845   6 C  s         
+
+ Vector  113  Occ=0.000000D+00  E= 1.175687D+00
+              MO Center= -1.1D+00, -3.2D-01,  4.0D-01, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.194710   1 C  px                6     -1.070330   1 C  s         
+   191      1.035678  18 H  s                74     -0.865210   5 C  s         
+   179      0.788334  12 H  s                 8      0.781748   1 C  py        
+    22      0.670225   2 C  px              108      0.588290   7 P  s         
+     2      0.565379   1 C  s               123      0.488566   8 O  s         
+
+ Vector  114  Occ=0.000000D+00  E= 1.187291D+00
+              MO Center= -3.3D-01,  1.1D-01,  6.0D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    74      1.656363   5 C  s                89      1.188029   6 C  s         
+     8     -0.894185   1 C  py               70     -0.762818   5 C  s         
+   183     -0.739041  14 H  s               181     -0.725231  13 H  s         
+   108      0.653667   7 P  s               185     -0.570097  15 H  s         
+     9     -0.536999   1 C  pz               85     -0.525556   6 C  s         
+
+ Vector  115  Occ=0.000000D+00  E= 1.198872D+00
+              MO Center= -1.5D+00,  2.2D-01,  1.6D-01, r^2= 9.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    74      2.013621   5 C  s                89     -1.332185   6 C  s         
+   181     -0.950545  13 H  s                70     -0.852281   5 C  s         
+     7      0.777689   1 C  px              187      0.704245  16 H  s         
+    85      0.631711   6 C  s               179     -0.603234  12 H  s         
+   185      0.550346  15 H  s               108      0.520740   7 P  s         
+
+ Vector  116  Occ=0.000000D+00  E= 1.209152D+00
+              MO Center= -2.0D-01,  6.7D-01, -4.4D-02, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89      1.689311   6 C  s                74      1.451164   5 C  s         
+   189     -0.858481  17 H  s                 8      0.781019   1 C  py        
+    85     -0.784368   6 C  s               185     -0.689203  15 H  s         
+   183     -0.617492  14 H  s                70     -0.591562   5 C  s         
+     9      0.495839   1 C  pz              187     -0.489937  16 H  s         
+
+ Vector  117  Occ=0.000000D+00  E= 1.228427D+00
+              MO Center=  5.7D-01,  7.2D-02, -2.0D-01, r^2= 8.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.906514   1 C  s                21     -0.858379   2 C  s         
+    89     -0.792291   6 C  s               153     -0.614290  10 O  s         
+    46      0.555309   3 Cl dxz             189      0.513664  17 H  s         
+    24      0.509503   2 C  pz              116     -0.485643   7 P  dyz       
+    23     -0.461220   2 C  py               45     -0.405578   3 Cl dxy       
+
+ Vector  118  Occ=0.000000D+00  E= 1.241564D+00
+              MO Center= -6.4D-01, -2.4D-01,  4.2D-01, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.841574   2 C  s               114      0.643133   7 P  dxz       
+   183      0.614318  14 H  s                 6     -0.559313   1 C  s         
+   189     -0.514528  17 H  s                74     -0.511415   5 C  s         
+     9     -0.495701   1 C  pz              168      0.475712  11 O  s         
+   113      0.433784   7 P  dxy               8     -0.428769   1 C  py        
+
+ Vector  119  Occ=0.000000D+00  E= 1.254040D+00
+              MO Center= -1.3D+00,  2.3D-01, -8.1D-02, r^2= 6.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.454121   2 C  s                74      1.165688   5 C  s         
+    89     -0.806309   6 C  s               185      0.713439  15 H  s         
+   183     -0.655510  14 H  s               126      0.585331   8 O  pz        
+     6     -0.536988   1 C  s                 7     -0.514854   1 C  px        
+    70     -0.497781   5 C  s                 9     -0.472851   1 C  pz        
+
+ Vector  120  Occ=0.000000D+00  E= 1.261184D+00
+              MO Center= -1.1D+00, -4.3D-01, -2.5D-01, r^2= 7.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89      1.058832   6 C  s                21      0.748809   2 C  s         
+   181     -0.714639  13 H  s                 6     -0.656943   1 C  s         
+   141      0.506072   9 O  pz              185     -0.477865  15 H  s         
+   168     -0.472402  11 O  s               153      0.431533  10 O  s         
+   114     -0.428362   7 P  dxz             116      0.419119   7 P  dyz       
+
+ Vector  121  Occ=0.000000D+00  E= 1.283301D+00
+              MO Center= -8.3D-01, -1.3D-01, -3.5D-01, r^2= 7.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      2.504251   2 C  s                 6     -1.617699   1 C  s         
+    74     -1.098695   5 C  s                89      0.828292   6 C  s         
+   138      0.816768   9 O  s                17     -0.762673   2 C  s         
+     7     -0.755893   1 C  px               22     -0.577385   2 C  px        
+   140      0.537688   9 O  py              156      0.479162  10 O  pz        
+
+ Vector  122  Occ=0.000000D+00  E= 1.314967D+00
+              MO Center=  6.6D-01,  1.7D-01,  3.2D-01, r^2= 8.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.740728   1 C  py               67     -0.618773   4 Cl dyz       
+   191      0.614221  18 H  s                74      0.602040   5 C  s         
+   123     -0.509670   8 O  s                45      0.491606   3 Cl dxy       
+   108     -0.482660   7 P  s                 9      0.451524   1 C  pz        
+    17      0.422618   2 C  s                21     -0.398322   2 C  s         
+
+ Vector  123  Occ=0.000000D+00  E= 1.331255D+00
+              MO Center= -1.7D+00,  2.1D-01, -8.3D-02, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89      2.148760   6 C  s                21      1.403142   2 C  s         
+    74     -1.255172   5 C  s                 7     -0.937539   1 C  px        
+   138      0.884085   9 O  s                85     -0.801557   6 C  s         
+     6     -0.725878   1 C  s               153     -0.673985  10 O  s         
+   171      0.636173  11 O  pz              187     -0.625482  16 H  s         
+
+ Vector  124  Occ=0.000000D+00  E= 1.336415D+00
+              MO Center= -1.5D-03,  1.4D-01, -3.1D-01, r^2= 9.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      2.724744   2 C  s                 6     -1.524553   1 C  s         
+    89     -1.305224   6 C  s                 7     -1.011095   1 C  px        
+    40     -0.788416   3 Cl s                45      0.669043   3 Cl dxy       
+   170     -0.536228  11 O  py               22     -0.513113   2 C  px        
+    74     -0.511511   5 C  s               154      0.503640  10 O  px        
+
+ Vector  125  Occ=0.000000D+00  E= 1.372793D+00
+              MO Center=  1.1D+00, -2.1D-01, -3.4D-01, r^2= 8.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21     -1.277763   2 C  s                 7      1.167095   1 C  px        
+     6      0.860007   1 C  s                 8     -0.654147   1 C  py        
+   191     -0.625647  18 H  s               109      0.596415   7 P  px        
+   154     -0.557142  10 O  px               17      0.551789   2 C  s         
+    23      0.456330   2 C  py               44     -0.440508   3 Cl dxx       
+
+ Vector  126  Occ=0.000000D+00  E= 1.373182D+00
+              MO Center= -9.9D-01,  2.9D-01, -1.5D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89      1.418763   6 C  s               126      0.596553   8 O  pz        
+    85     -0.589229   6 C  s                74     -0.519957   5 C  s         
+   189     -0.499443  17 H  s               125     -0.445219   8 O  py        
+   122     -0.432692   8 O  pz              171     -0.423098  11 O  pz        
+     9     -0.403260   1 C  pz               21     -0.394452   2 C  s         
+
+ Vector  127  Occ=0.000000D+00  E= 1.376924D+00
+              MO Center=  3.9D-01,  2.9D-01,  1.7D-01, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89      0.895414   6 C  s                67     -0.695027   4 Cl dyz       
+    74     -0.463940   5 C  s                59     -0.441425   4 Cl s         
+    55      0.405557   4 Cl s               138      0.402573   9 O  s         
+   185     -0.395388  15 H  s                61      0.383097   4 Cl py        
+   123      0.381645   8 O  s                19      0.366474   2 C  py        
+
+ Vector  128  Occ=0.000000D+00  E= 1.396303D+00
+              MO Center= -1.7D+00, -2.5D-01,  2.8D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    74      1.311448   5 C  s                89      0.979939   6 C  s         
+   108     -0.793363   7 P  s               116      0.564492   7 P  dyz       
+    70     -0.552666   5 C  s               141     -0.502663   9 O  pz        
+   110     -0.486635   7 P  py               21     -0.476458   2 C  s         
+     6      0.464990   1 C  s               170     -0.464743  11 O  py        
+
+ Vector  129  Occ=0.000000D+00  E= 1.437193D+00
+              MO Center= -1.3D+00, -5.6D-01, -1.5D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.158219   2 C  s                 6     -0.926672   1 C  s         
+    89      0.802098   6 C  s               136     -0.594260   9 O  py        
+   155     -0.572676  10 O  py              168     -0.554856  11 O  s         
+   116      0.456782   7 P  dyz             110     -0.449177   7 P  py        
+   140      0.419486   9 O  py              191      0.416299  18 H  s         
+
+ Vector  130  Occ=0.000000D+00  E= 1.448823D+00
+              MO Center= -7.2D-02, -1.6D-01, -1.4D-01, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.324654   2 C  s                22      1.184900   2 C  px        
+    40     -1.101477   3 Cl s                74      0.859168   5 C  s         
+    64      0.665722   4 Cl dxy              23     -0.636638   2 C  py        
+     6     -0.614557   1 C  s               139     -0.524777   9 O  px        
+    41      0.455894   3 Cl px               24     -0.450102   2 C  pz        
+
+ Vector  131  Occ=0.000000D+00  E= 1.520649D+00
+              MO Center= -6.0D-01, -2.8D-02, -1.7D-01, r^2= 8.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      1.837262   2 C  py               59     -1.285372   4 Cl s         
+     7      1.206165   1 C  px              109      1.039398   7 P  px        
+     6      1.008292   1 C  s               168      1.012475  11 O  s         
+    24      0.968432   2 C  pz               22      0.762865   2 C  px        
+   171     -0.731954  11 O  pz               89     -0.695524   6 C  s         
+
+ Vector  132  Occ=0.000000D+00  E= 1.537726D+00
+              MO Center=  2.2D-01, -2.2D-01, -1.3D-01, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      2.216259   1 C  py               23     -2.157947   2 C  py        
+    21     -1.748153   2 C  s                22      1.741134   2 C  px        
+    59      1.450101   4 Cl s                40     -1.230820   3 Cl s         
+    24     -1.219686   2 C  pz                9      1.149653   1 C  pz        
+   111      0.917545   7 P  pz               74     -0.871724   5 C  s         
+
+ Vector  133  Occ=0.000000D+00  E= 1.557774D+00
+              MO Center= -2.7D-01, -3.4D-01,  2.3D-01, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21     -3.245492   2 C  s                 6      3.030669   1 C  s         
+     7      2.774041   1 C  px              108      2.283995   7 P  s         
+    23      2.195881   2 C  py               74     -2.065791   5 C  s         
+    24      1.481356   2 C  pz               22      1.323283   2 C  px        
+   171      0.976884  11 O  pz               59     -0.863461   4 Cl s         
+
+ Vector  134  Occ=0.000000D+00  E= 1.567298D+00
+              MO Center= -1.1D+00, -5.7D-02, -9.6D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.870680   1 C  s                21     -1.849876   2 C  s         
+    22      1.676676   2 C  px              111     -1.422251   7 P  pz        
+   155      1.403959  10 O  py              153     -1.174590  10 O  s         
+     9      1.130924   1 C  pz                8      1.113062   1 C  py        
+    74      0.943252   5 C  s                 7      0.768981   1 C  px        
+
+ Vector  135  Occ=0.000000D+00  E= 1.609246D+00
+              MO Center=  2.1D-01,  5.3D-02, -1.2D-01, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      4.896991   1 C  s                22      3.060482   2 C  px        
+    21     -2.894352   2 C  s                89      2.042993   6 C  s         
+     7      1.244462   1 C  px              110     -1.133833   7 P  py        
+   108     -1.118501   7 P  s                 8      0.794502   1 C  py        
+    40     -0.742633   3 Cl s                 2     -0.725796   1 C  s         
+
+ Vector  136  Occ=0.000000D+00  E= 1.672892D+00
+              MO Center=  4.6D-01, -1.4D-01, -2.8D-03, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      1.074717   8 O  s                12      0.778917   1 C  dxz       
+     8     -0.767113   1 C  py               23      0.682789   2 C  py        
+   168     -0.669598  11 O  s                 9     -0.618692   1 C  pz        
+   138     -0.591601   9 O  s                21      0.495805   2 C  s         
+   124      0.486055   8 O  px               27     -0.483116   2 C  dxz       
+
+ Vector  137  Occ=0.000000D+00  E= 1.690299D+00
+              MO Center= -6.3D-01, -1.2D-01, -2.0D-01, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108     -2.467667   7 P  s                 6      2.412074   1 C  s         
+   123     -2.356446   8 O  s               138      1.997203   9 O  s         
+    21     -1.817834   2 C  s                 8      1.657218   1 C  py        
+   124     -1.617613   8 O  px               89      1.572784   6 C  s         
+   168      1.385212  11 O  s                 9      1.165696   1 C  pz        
+
+ Vector  138  Occ=0.000000D+00  E= 1.733398D+00
+              MO Center= -1.9D+00, -2.0D-01,  4.6D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.695988   1 C  s               153      1.545899  10 O  s         
+   108     -1.531194   7 P  s               138      1.419130   9 O  s         
+    74      1.282452   5 C  s                89     -0.900465   6 C  s         
+   168     -0.834085  11 O  s                21     -0.814359   2 C  s         
+   134     -0.554196   9 O  s                22      0.532146   2 C  px        
+
+ Vector  139  Occ=0.000000D+00  E= 1.739919D+00
+              MO Center= -1.4D+00,  5.6D-01, -5.1D-01, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    89      1.760362   6 C  s               138     -1.264113   9 O  s         
+   153     -1.193354  10 O  s               124     -1.114603   8 O  px        
+   110     -0.820376   7 P  py               74      0.776712   5 C  s         
+   108     -0.721117   7 P  s                94      0.699600   6 C  dxy       
+   155     -0.630713  10 O  py               91     -0.581089   6 C  py        
+
+ Vector  140  Occ=0.000000D+00  E= 1.763497D+00
+              MO Center= -8.4D-01,  4.0D-01, -3.3D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    74      1.127287   5 C  s               108     -1.112109   7 P  s         
+   110     -0.959156   7 P  py              124     -0.937389   8 O  px        
+   138     -0.912873   9 O  s               153      0.693559  10 O  s         
+   111     -0.680780   7 P  pz               94     -0.665306   6 C  dxy       
+     6      0.629417   1 C  s               170      0.560598  11 O  py        
+
+ Vector  141  Occ=0.000000D+00  E= 1.766336D+00
+              MO Center= -1.5D+00, -9.6D-02,  2.2D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   138     -1.606397   9 O  s                89      1.548392   6 C  s         
+     6     -1.109540   1 C  s               153     -1.018300  10 O  s         
+   123      0.978971   8 O  s                74      0.913834   5 C  s         
+   110     -0.908134   7 P  py              168     -0.912113  11 O  s         
+    22     -0.678024   2 C  px              134      0.576747   9 O  s         
+
+ Vector  142  Occ=0.000000D+00  E= 1.803630D+00
+              MO Center= -2.1D+00, -2.2D-01,  5.7D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      2.767441  11 O  s                74     -2.515825   5 C  s         
+   138     -1.664208   9 O  s                89      1.350387   6 C  s         
+   153     -0.956157  10 O  s               110     -0.925850   7 P  py        
+   171      0.889662  11 O  pz              164     -0.864052  11 O  s         
+   170     -0.676072  11 O  py               77      0.633884   5 C  pz        
+
+ Vector  143  Occ=0.000000D+00  E= 1.826433D+00
+              MO Center= -1.3D+00,  1.8D-02, -1.3D-01, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   153      2.560632  10 O  s               138     -1.883952   9 O  s         
+   123     -1.463316   8 O  s               110     -1.419110   7 P  py        
+     6      1.307763   1 C  s                89     -1.123686   6 C  s         
+    21     -1.081453   2 C  s                 8      1.059484   1 C  py        
+   124     -1.062248   8 O  px              149     -0.881565  10 O  s         
+
+ Vector  144  Occ=0.000000D+00  E= 1.863897D+00
+              MO Center= -1.2D+00, -2.7D-01,  3.0D-02, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      3.276414   8 O  s               108     -1.940942   7 P  s         
+   138      1.243107   9 O  s               119     -1.088957   8 O  s         
+   111     -1.019879   7 P  pz               74      0.940194   5 C  s         
+    23      0.751154   2 C  py                7      0.656365   1 C  px        
+   124     -0.620687   8 O  px                8     -0.616826   1 C  py        
+
+ Vector  145  Occ=0.000000D+00  E= 1.932350D+00
+              MO Center= -1.8D+00,  4.6D-01, -5.2D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   138      1.035828   9 O  s               153      0.952309  10 O  s         
+   108     -0.921555   7 P  s               123      0.907841   8 O  s         
+   159     -0.662157  10 O  dxz              74     -0.642123   5 C  s         
+   155     -0.640767  10 O  py              168      0.590324  11 O  s         
+    97      0.482885   6 C  dyz             171      0.444002  11 O  pz        
+
+ Vector  146  Occ=0.000000D+00  E= 1.964912D+00
+              MO Center= -1.6D+00,  5.5D-02,  2.1D-01, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      3.255663   7 P  s               168     -2.962657  11 O  s         
+   153     -2.148227  10 O  s               123     -2.136119   8 O  s         
+   110      1.535873   7 P  py              164      1.014336  11 O  s         
+   124      0.848122   8 O  px              111      0.843682   7 P  pz        
+   149      0.731212  10 O  s               119      0.682390   8 O  s         
+
+ Vector  147  Occ=0.000000D+00  E= 2.047337D+00
+              MO Center= -7.9D-01, -5.2D-01, -1.3D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123     -1.544876   8 O  s               108      1.446589   7 P  s         
+     8      1.073340   1 C  py               21     -1.014775   2 C  s         
+   138     -0.948275   9 O  s               131      0.849261   8 O  dyz       
+     9      0.739208   1 C  pz              119      0.500326   8 O  s         
+    23     -0.466612   2 C  py              147      0.457066   9 O  dzz       
+
+ Vector  148  Occ=0.000000D+00  E= 2.066420D+00
+              MO Center=  1.4D+00, -1.3D-01,  2.2D-02, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29     -0.674600   2 C  dyz              28      0.640008   2 C  dyy       
+    30     -0.636566   2 C  dzz               6     -0.455394   1 C  s         
+   129      0.372617   8 O  dxz              27      0.322041   2 C  dxz       
+   128     -0.313966   8 O  dxy              89     -0.263968   6 C  s         
+    46      0.259206   3 Cl dxz             153      0.253138  10 O  s         
+
+ Vector  149  Occ=0.000000D+00  E= 2.074900D+00
+              MO Center= -1.3D+00, -1.4D+00, -6.6D-01, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   144      1.455317   9 O  dxz               6     -0.475364   1 C  s         
+    21      0.390176   2 C  s               143     -0.364636   9 O  dxy       
+   130     -0.312444   8 O  dyy             123      0.296316   8 O  s         
+     8     -0.290085   1 C  py               22     -0.265227   2 C  px        
+   132      0.259766   8 O  dzz             128     -0.204171   8 O  dxy       
+
+ Vector  150  Occ=0.000000D+00  E= 2.091301D+00
+              MO Center= -1.3D+00, -1.7D-01, -5.0D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.309618   1 C  s                21     -1.188969   2 C  s         
+    22      0.755521   2 C  px                8      0.724026   1 C  py        
+   159      0.643125  10 O  dxz               7      0.618387   1 C  px        
+   123     -0.548297   8 O  s               158     -0.547195  10 O  dxy       
+   138      0.540651   9 O  s               143     -0.485029   9 O  dxy       
+
+ Vector  151  Occ=0.000000D+00  E= 2.145222D+00
+              MO Center= -1.5D+00, -5.6D-01, -1.8D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   110      1.567738   7 P  py              138      1.535729   9 O  s         
+   168     -1.290952  11 O  s               123     -0.979695   8 O  s         
+   153     -0.704439  10 O  s               146     -0.641090   9 O  dyz       
+     7     -0.575849   1 C  px              108      0.571054   7 P  s         
+   142     -0.558702   9 O  dxx             134     -0.542724   9 O  s         
+
+ Vector  152  Occ=0.000000D+00  E= 2.201859D+00
+              MO Center=  6.4D-01, -1.4D-01, -7.8D-02, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.919731   1 C  s                22      0.963452   2 C  px        
+     8      0.941240   1 C  py               29      0.773290   2 C  dyz       
+    59     -0.671211   4 Cl s                14      0.644665   1 C  dyz       
+     2     -0.587678   1 C  s               108     -0.585082   7 P  s         
+     9      0.568238   1 C  pz              131      0.536947   8 O  dyz       
+
+ Vector  153  Occ=0.000000D+00  E= 2.230225D+00
+              MO Center= -7.4D-01, -2.2D-02, -4.7D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.605928   2 C  py              159      0.535501  10 O  dxz       
+   143      0.514098   9 O  dxy              59     -0.510007   4 Cl s         
+   114      0.511907   7 P  dxz             158     -0.462618  10 O  dxy       
+    40      0.429238   3 Cl s                27      0.397081   2 C  dxz       
+   144     -0.395739   9 O  dxz             128     -0.391234   8 O  dxy       
+
+ Vector  154  Occ=0.000000D+00  E= 2.258948D+00
+              MO Center= -4.8D-01, -2.8D-01, -6.9D-02, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      1.083061   7 P  s                 7      1.002565   1 C  px        
+    21     -0.938565   2 C  s               104     -0.654576   7 P  s         
+    74     -0.511393   5 C  s               111      0.506930   7 P  pz        
+    11      0.492081   1 C  dxy             153      0.491577  10 O  s         
+   131      0.486354   8 O  dyz              22      0.458169   2 C  px        
+
+ Vector  155  Occ=0.000000D+00  E= 2.283006D+00
+              MO Center=  2.7D-01, -4.9D-01, -2.7D-01, r^2= 5.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   108      1.803124   7 P  s                21     -1.597007   2 C  s         
+   123     -0.914627   8 O  s                40      0.868892   3 Cl s         
+     7      0.854429   1 C  px               14     -0.768343   1 C  dyz       
+    23      0.661181   2 C  py              124      0.650542   8 O  px        
+   109      0.581370   7 P  px              168     -0.564993  11 O  s         
+
+ Vector  156  Occ=0.000000D+00  E= 2.303832D+00
+              MO Center= -2.3D+00, -1.9D-01,  9.1D-01, r^2= 4.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    82      0.951364   5 C  dyz             168     -0.711832  11 O  s         
+    74      0.552598   5 C  s               176      0.512759  11 O  dyz       
+   164      0.478665  11 O  s               155      0.365225  10 O  py        
+    79      0.356496   5 C  dxy              89     -0.337702   6 C  s         
+   170      0.334033  11 O  py               96      0.325052   6 C  dyy       
+
+ Vector  157  Occ=0.000000D+00  E= 2.312461D+00
+              MO Center= -1.8D+00,  8.8D-01, -3.6D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      0.593000  11 O  s               153      0.555411  10 O  s         
+    82     -0.486383   5 C  dyz              97      0.488427   6 C  dyz       
+    96      0.469960   6 C  dyy              93     -0.465607   6 C  dxx       
+    74     -0.441297   5 C  s               149     -0.418129  10 O  s         
+    89     -0.382082   6 C  s               157     -0.365756  10 O  dxx       
+
+ Vector  158  Occ=0.000000D+00  E= 2.369180D+00
+              MO Center= -2.0D+00, -6.5D-01, -5.6D-03, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   143      0.936563   9 O  dxy             153      0.650415  10 O  s         
+    79     -0.519113   5 C  dxy             110     -0.517906   7 P  py        
+   104     -0.508867   7 P  s                21     -0.469027   2 C  s         
+   113      0.471002   7 P  dxy               7      0.456414   1 C  px        
+     6      0.437669   1 C  s               159      0.438890  10 O  dxz       
+
+ Vector  159  Occ=0.000000D+00  E= 2.382604D+00
+              MO Center= -5.7D-01, -1.7D-01, -4.2D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   153     -0.828828  10 O  s                 7      0.816728   1 C  px        
+    21     -0.687228   2 C  s                26      0.661126   2 C  dxy       
+   143      0.594689   9 O  dxy             108      0.561576   7 P  s         
+    95     -0.550987   6 C  dxz             155      0.488855  10 O  py        
+   146      0.467815   9 O  dyz             113      0.396657   7 P  dxy       
+
+ Vector  160  Occ=0.000000D+00  E= 2.418700D+00
+              MO Center= -1.8D+00, -3.5D-01,  7.3D-01, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    79      0.874318   5 C  dxy              21      0.601670   2 C  s         
+   168     -0.582622  11 O  s                82     -0.534030   5 C  dyz       
+    75      0.502367   5 C  px              173      0.503043  11 O  dxy       
+   146     -0.498243   9 O  dyz             169     -0.441992  11 O  px        
+   182     -0.432137  14 H  s               104      0.419045   7 P  s         
+
+ Vector  161  Occ=0.000000D+00  E= 2.436419D+00
+              MO Center= -2.0D+00,  1.1D+00, -5.6D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.912703   6 C  dxz             158     -0.778151  10 O  dxy       
+    94     -0.656273   6 C  dxy             159     -0.604267  10 O  dxz       
+    90      0.595007   6 C  px              184     -0.437709  15 H  s         
+   188      0.424598  17 H  s                93      0.326844   6 C  dxx       
+   154     -0.324799  10 O  px               82     -0.312644   5 C  dyz       
+
+ Vector  162  Occ=0.000000D+00  E= 2.467495D+00
+              MO Center= -1.1D+00,  2.7D-01,  1.5D-01, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    79      0.675702   5 C  dxy             108     -0.666259   7 P  s         
+    27      0.587361   2 C  dxz             153      0.555070  10 O  s         
+    80      0.524769   5 C  dxz              75      0.486460   5 C  px        
+    98      0.463850   6 C  dzz              14      0.420498   1 C  dyz       
+    22     -0.421230   2 C  px              173      0.408437  11 O  dxy       
+
+ Vector  163  Occ=0.000000D+00  E= 2.492433D+00
+              MO Center= -1.2D+00, -2.6D-01,  4.3D-01, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.296978   2 C  s               168     -0.968936  11 O  s         
+   123     -0.677933   8 O  s                 6     -0.642230   1 C  s         
+    80      0.591538   5 C  dxz              29      0.519330   2 C  dyz       
+    14     -0.475110   1 C  dyz              27     -0.466569   2 C  dxz       
+    95      0.442385   6 C  dxz             108      0.441435   7 P  s         
+
+ Vector  164  Occ=0.000000D+00  E= 2.502591D+00
+              MO Center= -7.9D-01, -2.6D-01, -2.3D-01, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   146      0.671200   9 O  dyz             116      0.650852   7 P  dyz       
+    26     -0.578191   2 C  dxy              27     -0.521681   2 C  dxz       
+    22      0.516490   2 C  px              108      0.474617   7 P  s         
+    89     -0.459756   6 C  s                97     -0.458629   6 C  dyz       
+     7      0.409327   1 C  px               14     -0.406865   1 C  dyz       
+
+ Vector  165  Occ=0.000000D+00  E= 2.572071D+00
+              MO Center=  3.2D-01, -1.8D-01, -9.0D-02, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   128      0.788286   8 O  dxy              27      0.736209   2 C  dxz       
+    26     -0.607667   2 C  dxy              15      0.569026   1 C  dzz       
+   129     -0.531845   8 O  dxz              13     -0.485680   1 C  dyy       
+    29      0.467431   2 C  dyz             143      0.467895   9 O  dxy       
+   108      0.457245   7 P  s               153     -0.437157  10 O  s         
+
+ Vector  166  Occ=0.000000D+00  E= 2.582811D+00
+              MO Center=  5.4D-02, -4.0D-01,  2.8D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      2.458744   2 C  s                 6     -1.787695   1 C  s         
+   123     -1.182845   8 O  s                22     -1.014014   2 C  px        
+   108      0.904441   7 P  s                29      0.834012   2 C  dyz       
+   131     -0.745728   8 O  dyz              80     -0.666854   5 C  dxz       
+     7     -0.608880   1 C  px                8     -0.589318   1 C  py        
+
+ Vector  167  Occ=0.000000D+00  E= 2.631707D+00
+              MO Center= -1.6D+00,  2.1D-01,  3.1D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   104     -0.874956   7 P  s               168      0.865071  11 O  s         
+    80      0.822799   5 C  dxz             153      0.726279  10 O  s         
+    21      0.664824   2 C  s               173     -0.539414  11 O  dxy       
+    97      0.518414   6 C  dyz               6     -0.475371   1 C  s         
+    94      0.470218   6 C  dxy             159      0.450226  10 O  dxz       
+
+ Vector  168  Occ=0.000000D+00  E= 2.661321D+00
+              MO Center= -2.3D+00,  1.8D-01,  6.8D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.832425   6 C  dxz              81      0.747942   5 C  dyy       
+   158      0.514384  10 O  dxy              94      0.457818   6 C  dxy       
+   123     -0.455727   8 O  s                80     -0.444120   5 C  dxz       
+   180     -0.444685  13 H  s                78     -0.430352   5 C  dxx       
+   188      0.388729  17 H  s               174     -0.376887  11 O  dxz       
+
+ Vector  169  Occ=0.000000D+00  E= 2.672564D+00
+              MO Center= -2.2D+00,  6.9D-01,  4.4D-02, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    95      0.892063   6 C  dxz             158      0.722890  10 O  dxy       
+    80      0.658993   5 C  dxz              94      0.635520   6 C  dxy       
+   174      0.593287  11 O  dxz              97     -0.456557   6 C  dyz       
+    81     -0.448382   5 C  dyy             188      0.404630  17 H  s         
+   153     -0.359733  10 O  s               173     -0.340903  11 O  dxy       
+
+ Vector  170  Occ=0.000000D+00  E= 2.684240D+00
+              MO Center= -1.9D+00,  8.8D-01, -3.8D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168     -0.891214  11 O  s                97      0.812715   6 C  dyz       
+    94      0.682545   6 C  dxy             123     -0.570415   8 O  s         
+   173      0.543902  11 O  dxy              80     -0.508235   5 C  dxz       
+   158      0.482171  10 O  dxy              93      0.468745   6 C  dxx       
+   104      0.445247   7 P  s               184     -0.383537  15 H  s         
+
+ Vector  171  Occ=0.000000D+00  E= 2.720589D+00
+              MO Center= -1.5D+00, -1.0D-01,  3.7D-01, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      1.442721   8 O  s               108     -1.310912   7 P  s         
+   153      1.238909  10 O  s               124     -0.978997   8 O  px        
+    80     -0.761848   5 C  dxz             104     -0.714132   7 P  s         
+   173      0.619634  11 O  dxy             168      0.588971  11 O  s         
+   119     -0.566243   8 O  s               174     -0.567711  11 O  dxz       
+
+ Vector  172  Occ=0.000000D+00  E= 2.771461D+00
+              MO Center=  6.9D-01, -2.4D-01, -5.9D-02, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.360362   1 C  dxz              11     -0.823310   1 C  dxy       
+    27      0.744109   2 C  dxz             129      0.740235   8 O  dxz       
+   132     -0.436136   8 O  dzz             128     -0.386327   8 O  dxy       
+   108     -0.375635   7 P  s                26     -0.325289   2 C  dxy       
+   130      0.311188   8 O  dyy              29      0.305172   2 C  dyz       
+
+ Vector  173  Occ=0.000000D+00  E= 2.873179D+00
+              MO Center= -1.1D+00, -3.1D-02,  9.4D-03, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      1.626570  11 O  s               153      1.247228  10 O  s         
+   105      1.130135   7 P  px               21      0.954978   2 C  s         
+   174     -0.870749  11 O  dxz             123     -0.850194   8 O  s         
+     7     -0.778150   1 C  px              124      0.738618   8 O  px        
+   114      0.730853   7 P  dxz               6     -0.684197   1 C  s         
+
+ Vector  174  Occ=0.000000D+00  E= 2.926521D+00
+              MO Center= -2.1D+00,  1.4D-01, -1.5D-01, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      2.167001  11 O  s               153     -1.535792  10 O  s         
+   107     -1.216605   7 P  pz              161      0.993920  10 O  dyz       
+   114      0.895262   7 P  dxz              74     -0.828195   5 C  s         
+   174     -0.823428  11 O  dxz               6      0.803813   1 C  s         
+   116     -0.798448   7 P  dyz              21     -0.738653   2 C  s         
+
+ Vector  175  Occ=0.000000D+00  E= 2.997334D+00
+              MO Center=  3.0D-01, -9.5D-02, -1.6D-01, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.141090   1 C  s               123     -2.335277   8 O  s         
+    21     -2.206549   2 C  s               153      1.224187  10 O  s         
+    22      1.150535   2 C  px               14      1.046307   1 C  dyz       
+     8      0.999208   1 C  py              119      0.782758   8 O  s         
+    25     -0.701500   2 C  dxx               9      0.600014   1 C  pz        
+
+ Vector  176  Occ=0.000000D+00  E= 3.051450D+00
+              MO Center= -1.9D+00,  1.9D-01, -5.6D-01, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   153      1.718206  10 O  s                89     -1.377244   6 C  s         
+   138     -1.368521   9 O  s                 6     -1.124842   1 C  s         
+   155      1.095625  10 O  py               74     -0.935605   5 C  s         
+   108      0.889783   7 P  s               146     -0.809734   9 O  dyz       
+    21      0.803696   2 C  s               106     -0.790346   7 P  py        
+
+ Vector  177  Occ=0.000000D+00  E= 3.139927D+00
+              MO Center= -1.6D+00, -4.4D-01,  5.6D-01, r^2= 5.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    74      1.481075   5 C  s               171     -1.317224  11 O  pz        
+    21      1.307110   2 C  s               176      1.304482  11 O  dyz       
+     6     -1.296081   1 C  s               168     -1.086450  11 O  s         
+     7     -0.991440   1 C  px               82     -0.994601   5 C  dyz       
+    22     -0.894566   2 C  px              138     -0.822364   9 O  s         
+
+ Vector  178  Occ=0.000000D+00  E= 3.162505D+00
+              MO Center= -1.5D+00, -5.1D-01, -8.5D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   138      2.047963   9 O  s               106      1.508746   7 P  py        
+   140      1.188829   9 O  py               89     -1.071043   6 C  s         
+   123     -1.052164   8 O  s               155      1.036483  10 O  py        
+   161      1.007168  10 O  dyz             146      0.994400   9 O  dyz       
+   116     -0.942015   7 P  dyz             145      0.780000   9 O  dyy       
+
+ Vector  179  Occ=0.000000D+00  E= 3.194422D+00
+              MO Center= -2.0D-02, -1.7D-01, -6.2D-02, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.552434   1 C  px              123      1.315672   8 O  s         
+    21     -1.206129   2 C  s                11      1.141712   1 C  dxy       
+    22      0.994336   2 C  px                6      0.830491   1 C  s         
+    26     -0.834594   2 C  dxy             124      0.814010   8 O  px        
+   155      0.713084  10 O  py                3      0.677768   1 C  px        
+
+ Vector  180  Occ=0.000000D+00  E= 3.286306D+00
+              MO Center=  5.4D-01, -2.5D-01, -2.7D-02, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.257064   1 C  s               123     -1.734484   8 O  s         
+   124     -1.539199   8 O  px              128      1.302670   8 O  dxy       
+   129      1.059517   8 O  dxz              21     -0.951096   2 C  s         
+     8      0.867352   1 C  py               10      0.838114   1 C  dxx       
+    11     -0.798112   1 C  dxy              26     -0.719159   2 C  dxy       
+
+ Vector  181  Occ=0.000000D+00  E= 3.878686D+00
+              MO Center= -1.7D+00, -3.9D-01, -3.7D-01, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   104      6.917042   7 P  s               115     -3.198664   7 P  dyy       
+   117     -3.190217   7 P  dzz             112     -3.160036   7 P  dxx       
+   100     -0.685639   7 P  s               138     -0.594434   9 O  s         
+   123      0.504624   8 O  s               145      0.356585   9 O  dyy       
+   174     -0.350056  11 O  dxz               7      0.341893   1 C  px        
+
+ Vector  182  Occ=0.000000D+00  E= 4.179146D+00
+              MO Center= -2.0D+00, -7.9D-02,  1.6D-01, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168      3.611814  11 O  s               153     -2.094320  10 O  s         
+   123     -2.001395   8 O  s               138      1.696126   9 O  s         
+   175     -1.329038  11 O  dyy             172     -1.286414  11 O  dxx       
+   177     -1.173551  11 O  dzz             157      0.797222  10 O  dxx       
+   130      0.753736   8 O  dyy             132      0.717408   8 O  dzz       
+
+ Vector  183  Occ=0.000000D+00  E= 4.294073D+00
+              MO Center= -1.8D+00, -6.4D-01, -1.1D+00, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   138      4.447292   9 O  s               153      3.453372  10 O  s         
+   108     -2.170154   7 P  s               142     -1.457685   9 O  dxx       
+   147     -1.421543   9 O  dzz             145     -1.179061   9 O  dyy       
+   157     -1.134129  10 O  dxx             162     -1.066557  10 O  dzz       
+   160     -0.920367  10 O  dyy              85      0.841243   6 C  s         
+
+ Vector  184  Occ=0.000000D+00  E= 4.344181D+00
+              MO Center= -1.4D+00, -7.0D-02, -5.1D-01, r^2= 4.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   153     -3.487730  10 O  s               123      3.367751   8 O  s         
+   138      2.616351   9 O  s               168     -1.628425  11 O  s         
+   157      1.189189  10 O  dxx             162      1.126868  10 O  dzz       
+   110      1.090271   7 P  py              160      1.067525  10 O  dyy       
+   132     -1.050081   8 O  dzz             130     -1.044284   8 O  dyy       
+
+ Vector  185  Occ=0.000000D+00  E= 4.404158D+00
+              MO Center=  2.1D+00, -6.8D-02,  3.5D-02, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      2.353687   2 C  s                36      1.913602   3 Cl s         
+    55      1.818470   4 Cl s                21      1.747877   2 C  s         
+    25     -1.537620   2 C  dxx              30     -1.482141   2 C  dzz       
+    28     -1.424181   2 C  dyy               2      1.112636   1 C  s         
+    49     -0.838836   3 Cl dzz              47     -0.819448   3 Cl dyy       
+
+ Vector  186  Occ=0.000000D+00  E= 4.505152D+00
+              MO Center= -1.2D+00, -1.4D-01,  6.5D-01, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      4.745044   8 O  s               168      3.582445  11 O  s         
+   108     -2.473878   7 P  s               153      1.397452  10 O  s         
+   130     -1.367372   8 O  dyy             132     -1.366186   8 O  dzz       
+   110     -1.320182   7 P  py              127     -1.276695   8 O  dxx       
+    70      1.262734   5 C  s               172     -1.000013  11 O  dxx       
+
+ Vector  187  Occ=0.000000D+00  E= 4.656600D+00
+              MO Center=  3.9D-01,  3.1D-01, -1.6D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   123      2.191759   8 O  s                 2      2.113591   1 C  s         
+    55     -2.106328   4 Cl s                10     -1.645014   1 C  dxx       
+    13     -1.370239   1 C  dyy              15     -1.325184   1 C  dzz       
+   168      1.313517  11 O  s                85      1.270990   6 C  s         
+    89      1.206880   6 C  s               108     -1.122191   7 P  s         
+
+ Vector  188  Occ=0.000000D+00  E= 4.660337D+00
+              MO Center= -1.3D+00,  1.3D+00, -6.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    85      2.376192   6 C  s                89      2.058669   6 C  s         
+    96     -1.683568   6 C  dyy              98     -1.549707   6 C  dzz       
+    93     -1.520146   6 C  dxx             138     -1.446812   9 O  s         
+   153     -1.255702  10 O  s                 2     -1.120838   1 C  s         
+    55      1.082791   4 Cl s                10      0.891774   1 C  dxx       
+
+ Vector  189  Occ=0.000000D+00  E= 4.683211D+00
+              MO Center= -2.3D+00, -6.2D-01,  1.5D+00, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+   168     -2.492755  11 O  s                70      2.460544   5 C  s         
+    74      2.254172   5 C  s                83     -1.701862   5 C  dzz       
+    81     -1.670583   5 C  dyy              78     -1.590685   5 C  dxx       
+   153     -1.445210  10 O  s               123     -1.388111   8 O  s         
+   110      0.850707   7 P  py              108      0.824972   7 P  s         
+
+ Vector  190  Occ=0.000000D+00  E= 4.722939D+00
+              MO Center=  3.0D+00, -4.6D-02,  1.0D-02, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    36      4.263166   3 Cl s                55     -3.349271   4 Cl s         
+    44     -1.943440   3 Cl dxx              47     -1.926102   3 Cl dyy       
+    49     -1.927089   3 Cl dzz              66      1.535851   4 Cl dyy       
+    68      1.520284   4 Cl dzz              63      1.493163   4 Cl dxx       
+   123     -0.697204   8 O  s                32     -0.627355   3 Cl s         
+
+ Vector  191  Occ=0.000000D+00  E= 4.797828D+00
+              MO Center=  2.2D+00,  1.1D-01,  1.5D-01, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    55      3.013369   4 Cl s                36      2.515685   3 Cl s         
+    17     -1.731253   2 C  s                21     -1.464998   2 C  s         
+    66     -1.390894   4 Cl dyy              68     -1.341711   4 Cl dzz       
+    63     -1.331731   4 Cl dxx              25      1.321538   2 C  dxx       
+    28      1.163237   2 C  dyy              44     -1.161024   3 Cl dxx       
+
 
  center of mass
  --------------
@@ -1277,51 +2609,51 @@ File balance: exchanges=     3  moved=   326  time=   3.7
 
  moments of inertia (a.u.)
  ------------------
-        1585.966553291822         -30.345322711429         -47.819771489626
-         -30.345322711429        4858.482780865676         -52.647912702612
-         -47.819771489626         -52.647912702612        5109.021687212351
- 
+        1585.966553291824         -30.345322711428         -47.819771489626
+         -30.345322711428        4858.482780865682         -52.647912702612
+         -47.819771489626         -52.647912702612        5109.021687212357
+
      Multipole analysis of the density
      ---------------------------------
- 
+
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000    -56.000000    -56.000000    112.000000
- 
-     1   1 0 0     -0.678221     -0.339117     -0.339117      0.000013
-     1   0 1 0      0.984820      0.492411      0.492411     -0.000002
-     1   0 0 1      1.207199      0.603587      0.603587      0.000025
- 
-     2   2 0 0    -66.826889  -1094.462480  -1094.462480   2122.098072
-     2   1 1 0     -5.728709     -2.864275     -2.864275     -0.000160
-     2   1 0 1     -7.372952     -3.728991     -3.728991      0.085029
-     2   0 2 0    -61.220328   -280.677299   -280.677299    500.134271
-     2   0 1 1     -6.613847     -3.299249     -3.299249     -0.015348
-     2   0 0 2    -61.468921   -215.087276   -215.087276    368.705632
- 
+     0   0 0 0     -0.000000    -56.000000    -56.000000    112.000000
+
+     1   1 0 0     -0.676222     -0.338118     -0.338118      0.000013
+     1   0 1 0      0.988142      0.494072      0.494072     -0.000002
+     1   0 0 1      1.206286      0.603131      0.603131      0.000025
+
+     2   2 0 0    -66.791715  -1094.444893  -1094.444893   2122.098072
+     2   1 1 0     -5.715720     -2.857780     -2.857780     -0.000160
+     2   1 0 1     -7.357071     -3.721050     -3.721050      0.085029
+     2   0 2 0    -61.231995   -280.683133   -280.683133    500.134271
+     2   0 1 1     -6.603819     -3.294235     -3.294235     -0.015348
+     2   0 0 2    -61.466820   -215.086226   -215.086226    368.705632
+
 
 ------------------------------------------------------------
-EAF file 0: "./PhoWat_SMD_HF.aoints.0" size=307757056 bytes
+EAF file 0: "./PhoWat_SMD_HF.aoints.0" size=281542656 bytes
 ------------------------------------------------------------
                write      read    awrite     aread      wait
                -----      ----    ------     -----      ----
-     calls:      913        16         0      8528      8528
-   data(b): 4.79e+08  8.39e+06  0.00e+00  4.47e+09
+     calls:      910        16         0      7875      7875
+   data(b): 4.77e+08  8.39e+06  0.00e+00  4.13e+09
    time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
 rate(mb/s): 0.00e+00  0.00e+00
 ------------------------------------------------------------
 
 
- Parallel integral file used    1717 records with       0 large values
+ Parallel integral file used    1718 records with       0 large values
+
+
+ Task  times  cpu:       30.2s     wall:       30.2s
 
 
- Task  times  cpu:       75.9s     wall:       94.2s
- 
- 
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -1332,12 +2664,12 @@ rate(mb/s): 0.00e+00  0.00e+00
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  243      243     1.46e+04 3807      152        0        0     1.04e+04 
-number of processes/call 1.12e+00 1.24e+00 4.00e+00 0.00e+00 0.00e+00
-bytes total:             1.06e+08 2.49e+07 4.44e+07 0.00e+00 0.00e+00 8.31e+04
-bytes remote:            7.23e+07 8.41e+06 3.28e+07 0.00e+00 0.00e+00 0.00e+00
+calls:  235      235     5021     5117      151        0        0     1250     
+number of processes/call 2.09e+13 4.39e+13 8.00e+00 0.00e+00 0.00e+00
+bytes total:             1.07e+08 2.48e+07 4.41e+07 0.00e+00 0.00e+00 1.00e+04
+bytes remote:            7.18e+07 8.63e+06 3.26e+07 0.00e+00 0.00e+00 0.00e+00
 Max memory consumed for GA by this process: 2971616 bytes
- 
+
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -1346,45 +2678,64 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        22	        26
+	maximum number of blocks	        22	        27
 	current total bytes		         0	         0
-	maximum total bytes		    114664	  46934248
-	maximum total K-bytes		       115	     46935
+	maximum total bytes		    114664	  46942184
+	maximum total K-bytes		       115	     46943
 	maximum total M-bytes		         1	        47
- 
- 
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli,
-       A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati,
-     J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison,
-       J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
-        V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia,
-        L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
-      L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
-        K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
-     J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
-   M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
-         J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:       75.9s     wall:       94.4s
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       30.3s     wall:       30.3s
diff --git a/QA/tests/band/band.out b/QA/tests/band/band.out
index f01bbb5d5ab..cb245740a3b 100644
--- a/QA/tests/band/band.out
+++ b/QA/tests/band/band.out
@@ -1,5 +1,5 @@
- argument  1 = band.nw
-
+ argument  1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/band/band.nw
+ 
 
 
 ============================== echo of input deck ==============================
@@ -30,6 +30,7 @@ N    0.00000000d0   -0.33333330d0    0.37700000d0
 N    0.00000000d0    0.00000000d0   -0.12300000d0
 end
 
+set nwpw:cutoff_boot_psi .false.
 #***** setup the nwpw gamma point code ****
 nwpw
    simulation_cell
@@ -105,26 +106,26 @@ task band energy
 
                                          
                                          
-
-
-              Northwest Computational Chemistry Package (NWChem) 6.0
-              ------------------------------------------------------
-
-
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+ 
+ 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
-
-                              Copyright (c) 1994-2010
+ 
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
-
+ 
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
-
+ 
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -140,57 +141,60 @@ task band energy
            Job information
            ---------------
 
-    hostname      = arcen
-    program       = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem
-    date          = Tue Oct 26 15:10:15 2010
+    hostname        = durian
+    program         = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/../binaries/nwchem_intel
+    date            = Sat May 29 12:01:49 2021
 
-    compiled      = Tue_Oct_26_14:47:56_2010
-    source        = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev
-    nwchem branch = Development
-    input         = band.nw
-    prefix        = band.
-    data base     = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.db
-    status        = startup
-    nproc         =        4
-    time left     =     -1s
+    compiled        = Fri_May_28_17:37:48_2021
+    source          = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = b260c7c2
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/band/band.nw
+    prefix          = band.
+    data base       = ./band.db
+    status          = startup
+    nproc           =        3
+    time left       =     -1s
 
 
 
            Memory information
            ------------------
 
-    heap     =    2949121 doubles =     22.5 Mbytes
-    stack    =    2949121 doubles =     22.5 Mbytes
-    global   =    5898240 doubles =     45.0 Mbytes (distinct from heap & stack)
-    total    =   11796482 doubles =     90.0 Mbytes
+    heap     =    4587514 doubles =     35.0 Mbytes
+    stack    =    4587519 doubles =     35.0 Mbytes
+    global   =    2621440 doubles =     20.0 Mbytes (distinct from heap & stack)
+    total    =   11796473 doubles =     90.0 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
-
-  0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
-  0 scratch   = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir
-
-
-
-
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
                                GaN 8 atom cubic cell
                                ---------------------
-
+ 
   !!!!!!!!!  geom_3d NEEDS TESTING !!!!!!!!!! 
-
-
+ 
+ 
                              Geometry "geometry" -> ""
                              -------------------------
-
+ 
  Output coordinates in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 Ga                  31.0000     2.96000000     5.12750000     4.82650000
@@ -201,32 +205,32 @@ task band energy
     6 N                    7.0000     2.96000000     1.70916701     3.63918100
     7 N                    7.0000     0.00000000     6.83666701     3.63918100
     8 N                    7.0000     0.00000000     0.00000000     8.46568100
-
+ 
       Lattice Parameters 
       ------------------ 
-
+ 
       lattice vectors in a.u. (scale by  1.000000000 to convert to a.u.)
-
+ 
       a1=<   5.920   0.000   0.000 >
       a2=<   0.000  10.255   0.000 >
       a3=<   0.000   0.000   9.653 >
       a=       5.920 b=     10.255 c=       9.653
       alpha=  90.000 beta=  90.000 gamma=  90.000
       omega=   586.0
-
+ 
       reciprocal lattice vectors in a.u.
-
-      b1=<   1.061   0.000   0.000 >
-      b2=<   0.000   0.613   0.000 >
+ 
+      b1=<   1.061   0.000  -0.000 >
+      b2=<  -0.000   0.613  -0.000 >
       b3=<   0.000   0.000   0.651 >
-
+ 
       Atomic Mass 
       ----------- 
-
+ 
       Ga                68.925700
       N                 14.003070
-
-
+ 
+ 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -268,7 +272,7 @@ task band energy
           *                                                  *
           *               NWPW PSPW Calculation              *
           *                                                  *
-          *  [ (Grassman/Stiefel manifold implementation) ]  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
           *                                                  *
           *      [ NorthWest Chemistry implementation ]      *
           *                                                  *
@@ -279,28 +283,37 @@ task band energy
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Tue Oct 26 15:10:15 2010  <<<
+     >>>  JOB STARTED       AT Sat May 29 12:01:49 2021  <<<
           ================ input data ========================
-  library name resolved from: .nwchemrc
-  NWCHEM_NWPW_LIBRARY set to: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/nwpw/libraryps/>
+  library name resolved from: compiled reference
+  NWCHEM_NWPW_LIBRARY set to: <
+ /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/src/nwpw/libraryps/>
  Generating 1d pseudopotential for Ga  
-
- Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.vpp
-  library name resolved from: .nwchemrc
-  NWCHEM_NWPW_LIBRARY set to: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/nwpw/libraryps/>
+ 
+ Generated formatted_filename: ./Ga.vpp
+  library name resolved from: compiled reference
+  NWCHEM_NWPW_LIBRARY set to: <
+ /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/src/nwpw/libraryps/>
  Generating 1d pseudopotential for N   
+ 
+ Generated formatted_filename: ./N.vpp
+ random planewave guess, initial psi:
+ band.movecs                                       
+ -   spin, nalpha, nbeta:                     1                    16
+                     0
 
- Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.vpp
- random planewave guess, initial psi:band.movecs                                       
- -   spin, nalpha, nbeta:                    1                   16                    0
+ input psi filename:./band.movecs
 
- input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs
- Warning - Gram-Schmidt being performed on psi:   16.0000000000000        10.8210191970224        16.0000000000000        5.17898080297764     
+ Warning - K.S. orbitals are not orthonormal. Applying Gram-Schmidt orthonormalization.
+         - exact norm=0.160000E+02 norm=0.108470E+02 corrected norm=0.160000E+02 (error=0.515296E+01)
 
- number of processors used:         4
- processor grid           :   4 x   1
- parallel mapping         :   hilbert
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
 
  options:
       boundary conditions  = periodic    (version3)
@@ -308,52 +321,52 @@ task band energy
       exchange-correlation = LDA (Vosko et al) parameterization
 
  elements involved in the cluster:
-      1: Ga    core charge:  3.0000  lmax=  2
+      1: Ga  valence charge:  3.0000  lmax=  2
              comment    : Hamann pseudopotential
              pseudpotential type            :   0
              highest angular component      :   2
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.128   1.506   2.118
-
-      2: N     core charge:  5.0000  lmax=  2
+ 
+      2: N   valence charge:  5.0000  lmax=  2
              comment    : Hamann pseudopotential
              pseudpotential type            :   0
              highest angular component      :   2
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
 
  total charge:   0.000
 
  atomic composition:
-     Ga  :  4     N   :  4
+     Ga  :    4     N   :    4
 
- number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
- number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (fourier space)
+ number of electrons: spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
+ number of orbitals : spin up=    16 (  16 per task)  down=    16 (  16 per task) (Fourier space)
 
  supercell:
       cell_name:  cell_default                                      
       lattice:    a1=<   5.920   0.000   0.000 >
                   a2=<   0.000  10.255   0.000 >
                   a3=<   0.000   0.000   9.653 >
-      reciprocal: b1=<   1.061   0.000   0.000 >
-                  b2=<   0.000   0.613   0.000 >
+      reciprocal: b1=<   1.061   0.000  -0.000 >
+                  b2=<  -0.000   0.613  -0.000 >
                   b3=<   0.000   0.000   0.651 >
       lattice:    a=       5.920 b=     10.255 c=       9.653
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=       586.0
 
-      density cutoff= 10.000  fft= 16x 16x 16(      446 waves      111 per task)
-      wavefnc cutoff= 10.000  fft= 16x 16x 16(      446 waves      111 per task)
-      ewald summation: cut radius=    1.88  and  8
-                        madelung= 1.58898112
+      density cutoff= 10.000  fft= 16x 16x 16(      446 waves      150 per task)
+      wavefnc cutoff= 10.000  fft= 16x 16x 16(      446 waves      150 per task)
+      Ewald summation: cut radius=    1.88  and  8
+                       Madelung Wigner-Seitz=    1.58898112 (alpha=    2.56142478 rs= 5.19131071)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-06 (energy)   0.100E-06 (density)
-      maximum iterations =    1000 (   10 inner  100 outer )
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
 
 
 
@@ -363,142 +376,136 @@ task band energy
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Tue Oct 26 15:10:16 2010  <<<
+     >>>  ITERATION STARTED AT Sat May 29 12:01:49 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
      -  15 steepest descent iterations performed
-      10   -0.4511269825E+02   -0.30112E+00    0.22417E+01
+      10   -0.4551840167E+02   -0.32084E+00    0.21726E+01
      -  10 steepest descent iterations performed
-      20   -0.4648853474E+02   -0.66635E-01    0.83498E-01
+      20   -0.4654071558E+02   -0.28295E-01    0.49761E-01
      -  10 steepest descent iterations performed
-      30   -0.4668325778E+02   -0.65612E-02    0.13946E-01
-      40   -0.4670543632E+02   -0.51735E-03    0.35224E-02
-      50   -0.4670721816E+02   -0.50781E-04    0.26063E-03
-      60   -0.4670735701E+02   -0.15935E-05    0.22588E-04
-      70   -0.4670736111E+02   -0.11414E-06    0.23507E-06
-      80   -0.4670736121E+02   -0.92963E-07    0.23769E-08
+      30   -0.4666675509E+02   -0.70003E-02    0.15626E-01
+      40   -0.4670195031E+02   -0.16768E-02    0.94227E-02
+      50   -0.4670692578E+02   -0.10357E-03    0.88671E-03
+      60   -0.4670729629E+02   -0.11482E-04    0.62973E-04
+      70   -0.4670735641E+02   -0.16747E-05    0.20675E-04
+      80   -0.4670736093E+02   -0.11501E-06    0.35596E-06
+      90   -0.4670736102E+02   -0.89197E-07    0.25555E-08
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Tue Oct 26 15:10:17 2010  <<<
+     >>>  ITERATION ENDED   AT Sat May 29 12:01:51 2021  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.4670736121E+02 (   -0.58384E+01/ion)
- total orbital energy:   0.2046631066E+01 (    0.12791E+00/electron)
- hartree   energy    :   0.9902996428E+01 (    0.61894E+00/electron)
- exc-corr  energy    :  -0.1329222277E+02 (   -0.83076E+00/electron)
+ total     energy    :  -0.4670736102E+02 (   -0.58384E+01/ion)
+ total orbital energy:   0.2046676633E+01 (    0.12792E+00/electron)
+ hartree   energy    :   0.9903045056E+01 (    0.61894E+00/electron)
+ exc-corr  energy    :  -0.1329223303E+02 (   -0.83076E+00/electron)
  ion-ion   energy    :  -0.4294681362E+02 (   -0.53684E+01/ion)
 
- kinetic (planewave) :   0.2846763780E+02 (    0.17792E+01/electron)
- V_local (planewave) :  -0.2934398068E+02 (   -0.18340E+01/electron)
- V_nl    (planewave) :   0.5050216234E+00 (    0.31564E-01/electron)
- V_Coul  (planewave) :   0.1980599286E+02 (    0.12379E+01/electron)
- V_xc.   (planewave) :  -0.1738804054E+02 (   -0.10868E+01/electron)
- Virial Coefficient  :  -0.9281067477E+00
+ kinetic (planewave) :   0.2846762793E+02 (    0.17792E+01/electron)
+ V_local (planewave) :  -0.2934403255E+02 (   -0.18340E+01/electron)
+ V_nl    (planewave) :   0.5050452032E+00 (    0.31565E-01/electron)
+ V_Coul  (planewave) :   0.1980609011E+02 (    0.12379E+01/electron)
+ V_xc.   (planewave) :  -0.1738805406E+02 (   -0.10868E+01/electron)
+ Virial Coefficient  :  -0.9281051221E+00
 
  orbital energies:
-     0.2993373E+00 (   8.145eV)
-     0.2990278E+00 (   8.137eV)
-     0.2971352E+00 (   8.086eV)
-     0.2627997E+00 (   7.151eV)
-     0.2535420E+00 (   6.899eV)
-     0.2527827E+00 (   6.879eV)
-     0.1947522E+00 (   5.300eV)
-     0.1809225E+00 (   4.923eV)
-     0.1079714E+00 (   2.938eV)
-     0.6383514E-01 (   1.737eV)
-     0.1282419E-01 (   0.349eV)
-    -0.8698547E-02 (  -0.237eV)
-    -0.2553932E+00 (  -6.950eV)
-    -0.2824950E+00 (  -7.687eV)
-    -0.2865662E+00 (  -7.798eV)
-    -0.3684617E+00 ( -10.026eV)
-
- Total PSPW energy   :  -0.4670736121E+02
+     0.2993388E+00 (   8.145eV)
+     0.2990295E+00 (   8.137eV)
+     0.2971382E+00 (   8.086eV)
+     0.2628011E+00 (   7.151eV)
+     0.2535430E+00 (   6.899eV)
+     0.2527836E+00 (   6.879eV)
+     0.1947535E+00 (   5.300eV)
+     0.1809236E+00 (   4.923eV)
+     0.1079718E+00 (   2.938eV)
+     0.6384107E-01 (   1.737eV)
+     0.1282195E-01 (   0.349eV)
+    -0.8698539E-02 (  -0.237eV)
+    -0.2553902E+00 (  -6.950eV)
+    -0.2824932E+00 (  -7.687eV)
+    -0.2865656E+00 (  -7.798eV)
+    -0.3684603E+00 ( -10.026eV)
+
+ Total PSPW energy     :  -0.4670736102E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.00000000000000     
- <S^2>      =    0.00000000000000     
-
+ 
+ <Sexact^2> =   0.000000000000000E+000
+ <S^2>      =   0.000000000000000E+000
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,   -0.3785,    0.6527 )
-spin down   (    0.0000,   -0.3785,    0.6527 )
-     total  (    0.0000,   -0.3785,    0.6527 )
+spin up     (    0.0001,   -0.3785,    0.6527 )
+spin down   (    0.0001,   -0.3785,    0.6527 )
+     total  (    0.0001,   -0.3785,    0.6527 )
 ionic       (    1.4800,    0.8546,    1.6712 )
-crystal     (    0.0000,    0.0000,    0.1008 )
-
-
-== Crystal Dipole ==
-
-mu   =  (   -0.0011,   12.1120,  -17.6598 ) au
-|mu| =    21.4142 au,      54.4264 Debye
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   47.3589,   39.4586,   32.5917 ) au
-|mu| =    69.7286 au,     177.2221 Debye
+mu   =  (   47.3584,   39.4586,   32.5914 ) au
+|mu| =    69.7280 au,     177.2207 Debye
 
- output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs
+ output psi filename:./band.movecs
 
 
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.114256E+01
-  main loop   :   0.101792E+01
-  epilogue    :   0.758123E-02
-  total       :   0.216806E+01
-  cputime/step:   0.524702E-02       (     194 evalulations,      71 linesearches)
-
-
-Time spent doing                        total          step
-  FFTs                       :   0.360075E-01  0.185606E-03
-  dot products               :   0.102598E+00  0.528854E-03
-  geodesic                   :   0.200529E+00  0.103366E-02
-  ffm_dgemm                  :   0.265233E-01  0.136718E-03
-  fmf_dgemm                  :   0.103692E+00  0.534494E-03
-  m_diagonalize              :   0.623888E-02  0.321592E-04
-    - m_tredq                :   0.000000E+00  0.000000E+00
-    - m_getdiags             :   0.000000E+00  0.000000E+00
-    - m_tqliq                :   0.000000E+00  0.000000E+00
-    - m_eigsrt               :   0.000000E+00  0.000000E+00
-  exchange correlation       :   0.738866E-01  0.380859E-03
-  local pseudopotentials     :   0.233889E-03  0.120561E-05
-  non-local pseudopotentials :   0.146344E+00  0.754349E-03
-  hartree potentials         :   0.531706E-02  0.274075E-04
-  ion-ion interaction        :   0.942619E-01  0.485886E-03
-  structure factors          :   0.281451E-02  0.145078E-04
-  phase factors              :   0.300397E-04  0.154844E-06
-  masking and packing        :   0.496989E-01  0.256180E-03
-  queue fft                  :   0.302943E+00  0.156156E-02
-  queue fft (serial)         :   0.160937E+00  0.829574E-03
-  queue fft (message passing):   0.126623E+00  0.652695E-03
-  HFX potential              :   0.000000E+00  0.000000E+00
-  qmmm LJ                    :   0.000000E+00  0.000000E+00
-  qmmm residual Q            :   0.000000E+00  0.000000E+00
-
-     >>>  JOB COMPLETED     AT Tue Oct 26 15:10:17 2010  <<<
-
- Task  times  cpu:        2.1s     wall:        2.2s
-
-
+  prologue    :   0.503668E+00
+  main loop   :   0.122643E+01
+  epilogue    :   0.643601E-02
+  total       :   0.173653E+01
+  cputime/step:   0.570430E-02       (     215 evalulations,      81 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.173817E+01  0.808453E-02       100.0 %
+  i/o time                   :   0.473719E+00  0.220335E-02        27.3 %
+  FFTs                       :   0.721978E-01  0.335804E-03         4.2 %
+  dot products               :   0.508757E-01  0.236631E-03         2.9 %
+  geodesic                   :   0.953522E-01  0.443499E-03         5.5 %
+  ffm_dgemm                  :   0.912178E-02  0.424269E-04         0.5 %
+  fmf_dgemm                  :   0.834864E-02  0.388309E-04         0.5 %
+  mmm_dgemm                  :   0.180957E-02  0.841660E-05         0.1 %
+  m_diagonalize              :   0.113385E-01  0.527370E-04         0.7 %
+  exchange correlation       :   0.350054E-01  0.162816E-03         2.0 %
+  local pseudopotentials     :   0.426340E-04  0.198298E-06         0.0 %
+  non-local pseudopotentials :   0.300600E-01  0.139814E-03         1.7 %
+  hartree potentials         :   0.425437E-02  0.197878E-04         0.2 %
+  ion-ion interaction        :   0.264377E-01  0.122966E-03         1.5 %
+  structure factors          :   0.174247E-02  0.810452E-05         0.1 %
+  phase factors              :   0.427605E-05  0.198886E-07         0.0 %
+  masking and packing        :   0.329643E+00  0.153323E-02        19.0 %
+  queue fft                  :   0.881491E+00  0.409996E-02        50.7 %
+  queue fft (serial)         :   0.135937E+00  0.632267E-03         7.8 %
+  queue fft (message passing):   0.739551E+00  0.343977E-02        42.5 %
+  non-local psp FFM          :   0.195865E-01  0.910999E-04         1.1 %
+  non-local psp FMF          :   0.373490E-02  0.173716E-04         0.2 %
+  non-local psp FFM A        :   0.121296E-02  0.564168E-05         0.1 %
+  non-local psp FFM B        :   0.111616E-01  0.519146E-04         0.6 %
+ 
+     >>>  JOB COMPLETED     AT Sat May 29 12:01:51 2021  <<<
+
+ Task  times  cpu:        1.8s     wall:        1.7s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
           **********************************************************
           *                                                        *
           *                   NWPW BAND Calculation                *
           *                                                        *
-          *  [(bundled Grassman/Stiefel manifold implementation)]  *
+          *  [(bundled Grassmann/Stiefel manifold implementation)] *
           *                                                        *
           *         [ NorthWest Chemistry implementation ]         *
           *                                                        *
@@ -506,41 +513,43 @@ Time spent doing                        total          step
           *                                                        *
           *  A pseudopotential plane-wave band structure program   *
           *  with Brillouin zone sampling for optimizing crystals, *
-          *  slabs, and polymers.  Developed by Eric J. Bylaska    *
-          *  , Edoardo Apra, and Patrick Nichols.                  *
+          *  slabs, and polymers.  Developed by Eric J. Bylaska,   *
+          *  Edoardo Apra, and Patrick Nichols.                    *
           *                                                        *
           **********************************************************
-     >>>  JOB STARTED       AT Tue Oct 26 15:10:17 2010  <<<
+     >>>  JOB STARTED       AT Sat May 29 12:01:51 2021  <<<
           ================ input data ========================
-
- Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp
-
- Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp
-
+ 
+ Generated formatted_filename: ./Ga.cpp
+ 
+ Generated formatted_filename: ./N.cpp
+ 
  + converting wavefunctions from pspw format to band format
- filename converted    : band.movecs                                       
- pspw filename moved to: band.movecs.pspw                                  
+ filename converted    : ./band.movecs                                                                                                                                                                                                                                                  
+ pspw filename moved to: ./band.movecs.pspw                                                                                                                                                                                                                                             
 
- input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs
+ input psi filename:./band.movecs
 
- number of processors used:               4
- processor grid           :   4 x   1 x   1
- parallel mapping         :         hilbert
+ number of processors used:               3
+ processor grid           :   3 x   1 x   1
+ parallel mapping         :      2d-hilbert
+ number of threads        :         1
+ parallel io              :       off
 
  options:
       boundary conditions  = periodic    (version3)
       electron spin        = restricted
-      exchange-correlation = Vosko et al parameterization
+      exchange-correlation = LDA (Vosko et al) parameterization
 
  elements involved in the cluster:
-      1: Ga    core charge: 3.0  lmax=2
+      1: Ga  core charge: 3.0  lmax=2
              comment    : Hamann pseudopotential
              pseudpotential type            :   0
              highest angular component      :   2
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.128   1.506   2.118
-      2: N     core charge: 5.0  lmax=2
+      2: N   core charge: 5.0  lmax=2
              comment    : Hamann pseudopotential
              pseudpotential type            :   0
              highest angular component      :   2
@@ -553,35 +562,35 @@ Time spent doing                        total          step
  atomic composition:
      Ga  :  4     N   :  4
 
- number of electrons: spin up=   16.00  spin down=   16.00 (fourier space)
- number of orbitals:  spin up=      16  spin down=      16 (fourier space)
+ number of electrons: spin up=   16.00  spin down=   16.00 (Fourier space)
+ number of orbitals:  spin up=      16  spin down=      16 (Fourier space)
 
  supercell:
       lattice:    a1=<   5.920   0.000   0.000 >
                   a2=<   0.000  10.255   0.000 >
                   a3=<   0.000   0.000   9.653 >
-      reciprocal: b1=<   1.061   0.000   0.000 >
-                  b2=<   0.000   0.613   0.000 >
+      reciprocal: b1=<   1.061   0.000  -0.000 >
+                  b2=<  -0.000   0.613  -0.000 >
                   b3=<   0.000   0.000   0.651 >
+      lattice:    a=       5.920 b=     10.255 c=       9.653
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=       586.0
 
-      lattice:    a=   5.920    b=  10.255     c=   9.653
-              alpha=  90.000 beta=  90.000 gamma=  90.000
-      volume :      586.0
-      ewald summation: cut radius=    1.88  and  8
-                        madelung= 1.58898112
+      Ewald summation: cut radius=    1.88  and  8
+                       Madelung Wigner-Seitz=    1.58898112 (alpha=    2.56142478 rs= 5.19131071)
 
  brillouin zone:
-      number of zone points:     1
+      number of zone points:     1 (reduced from 1 zone points without symmetry)
       weight=   1.000  ks=<   0.000   0.000   0.000 >, k=<   0.000   0.000   0.000>
 
  computational grids:
-      density     cutoff= 10.000  fft=  16x  16x  16(      891 waves      222 per task)
-      wavefnc   1 cutoff= 10.000  fft=  16x  16x  16(      891 waves      222 per task)
+      density     cutoff= 10.000  fft=  16x  16x  16(      891 waves      297 per task)
+      wavefnc   1 cutoff= 10.000  fft=  16x  16x  16(      891 waves      297 per task)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-06 (energy)   0.100E-06 (density)
-      maximum iterations =    1000 (   10 inner  100 outer )
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
 
 
 
@@ -589,32 +598,32 @@ Time spent doing                        total          step
 
 
           ======== bundled Grassmann lmbfgs iteration ========
-     >>>  ITERATION STARTED AT Tue Oct 26 15:10:17 2010  <<<
+     >>>  ITERATION STARTED AT Sat May 29 12:01:51 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
      -  10 steepest descent iterations performed
-      10   -0.4670736126E+02   -0.32554E-07    0.18769E-09
+      10   -0.4670736108E+02   -0.38494E-07    0.20046E-09
   *** tolerance ok.    iteration terminated.
-     >>>  ITERATION ENDED   AT Tue Oct 26 15:10:18 2010  <<<
+     >>>  ITERATION ENDED   AT Sat May 29 12:01:51 2021  <<<
 
 
           =============  summary of results  =================
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
- total     energy    :  -0.4670736126E+02 (   -0.58384E+01/ion)
- total orbital energy:   0.2046628579E+01 (    0.12791E+00/electron)
- hartree   energy    :   0.9902993817E+01 (    0.61894E+00/electron)
- exc-corr  energy    :  -0.1329222221E+02 (   -0.83076E+00/electron)
+ total     energy    :  -0.4670736108E+02 (   -0.58384E+01/ion)
+ total orbital energy:   0.2046667576E+01 (    0.12792E+00/electron)
+ hartree   energy    :   0.9903035198E+01 (    0.61894E+00/electron)
+ exc-corr  energy    :  -0.1329223027E+02 (   -0.83076E+00/electron)
  ion-ion   energy    :  -0.4294681362E+02 (   -0.53684E+01/ion)
 
- K.S. kinetic energy :   0.2846763128E+02 (    0.17792E+01/electron)
- K.S. V_l  energy    :  -0.2934397297E+02 (   -0.18340E+01/electron)
- K.S. V_nl energy    :   0.5050224332E+00 (    0.31564E-01/electron)
- K.S. V_Hart energy  :   0.1980598763E+02 (    0.12379E+01/electron)
- K.S. V_xc energy    :  -0.1738803980E+02 (   -0.10868E+01/electron)
+ K.S. kinetic energy :   0.2846764876E+02 (    0.17792E+01/electron)
+ K.S. V_l  energy    :  -0.2934402738E+02 (   -0.18340E+01/electron)
+ K.S. V_nl energy    :   0.5050262291E+00 (    0.31564E-01/electron)
+ K.S. V_Hart energy  :   0.1980607040E+02 (    0.12379E+01/electron)
+ K.S. V_xc energy    :  -0.1738805042E+02 (   -0.10868E+01/electron)
  K.S. V_so energy    :   0.0000000000E+00 (    0.00000E+00/electron)
- Virial Coefficient  :  -0.9281068186E+00
+ Virial Coefficient  :  -0.9281054929E+00
 
  Brillouin zone point:      1
     weight=  1.000000
@@ -622,85 +631,76 @@ Time spent doing                        total          step
           =<   0.000   0.000   0.000>
 
  orbital energies:
-     0.2993371E+00 (   8.145eV) occ=1.000
-     0.2990276E+00 (   8.137eV) occ=1.000
-     0.2971355E+00 (   8.086eV) occ=1.000
-     0.2627996E+00 (   7.151eV) occ=1.000
-     0.2535420E+00 (   6.899eV) occ=1.000
-     0.2527823E+00 (   6.879eV) occ=1.000
-     0.1947522E+00 (   5.300eV) occ=1.000
-     0.1809225E+00 (   4.923eV) occ=1.000
-     0.1079713E+00 (   2.938eV) occ=1.000
-     0.6383554E-01 (   1.737eV) occ=1.000
-     0.1282393E-01 (   0.349eV) occ=1.000
-    -0.8698660E-02 (  -0.237eV) occ=1.000
-    -0.2553933E+00 (  -6.950eV) occ=1.000
-    -0.2824952E+00 (  -7.687eV) occ=1.000
-    -0.2865663E+00 (  -7.798eV) occ=1.000
-    -0.3684618E+00 ( -10.026eV) occ=1.000
-
- Total BAND energy   :  -0.4670736126E+02
+     0.2993384E+00 (   8.145eV) occ=1.000
+     0.2990292E+00 (   8.137eV) occ=1.000
+     0.2971380E+00 (   8.086eV) occ=1.000
+     0.2628009E+00 (   7.151eV) occ=1.000
+     0.2535428E+00 (   6.899eV) occ=1.000
+     0.2527832E+00 (   6.879eV) occ=1.000
+     0.1947530E+00 (   5.300eV) occ=1.000
+     0.1809234E+00 (   4.923eV) occ=1.000
+     0.1079716E+00 (   2.938eV) occ=1.000
+     0.6384089E-01 (   1.737eV) occ=1.000
+     0.1282172E-01 (   0.349eV) occ=1.000
+    -0.8698835E-02 (  -0.237eV) occ=1.000
+    -0.2553905E+00 (  -6.950eV) occ=1.000
+    -0.2824935E+00 (  -7.687eV) occ=1.000
+    -0.2865659E+00 (  -7.798eV) occ=1.000
+    -0.3684606E+00 ( -10.026eV) occ=1.000
+
+ Total BAND energy   :  -0.4670736108E+02
 
 
 === Spin Contamination ===
+ 
+ <Sexact^2> =   0.000000000000000E+000
+ <S^2>      =   0.000000000000000E+000
+ 
 
- <Sexact^2> =    0.00000000000000     
- <S^2>      =    0.00000000000000     
-
-
- output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs
+ output psi filename:./band.movecs
 
 
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.714569E+00
-  main loop   :   0.755992E-01
-  epilogue    :   0.810695E-02
-  total       :   0.798275E+00
-  cputime/step:   0.539994E-02       (      14 evalulations,       1 linesearches)
-
-
-Time spent doing                        total          step
-  FFTs                       :   0.264310E-02  0.188793E-03
-  dot products               :   0.204550E-01  0.146107E-02
-  geodesic                   :   0.301838E-02  0.215599E-03
-  ffm_dgemm                  :   0.000000E+00  0.000000E+00
-  fmf_dgemm                  :   0.000000E+00  0.000000E+00
-  m_diagonalize              :   0.000000E+00  0.000000E+00
-    - m_tredq                :   0.000000E+00  0.000000E+00
-    - m_getdiags             :   0.000000E+00  0.000000E+00
-    - m_tqliq                :   0.000000E+00  0.000000E+00
-    - m_eigsrt               :   0.000000E+00  0.000000E+00
-  exchange correlation       :   0.495195E-02  0.353711E-03
-  local pseudopotentials     :   0.243902E-03  0.174216E-04
-  non-local pseudopotentials :   0.130477E-01  0.931978E-03
-  hartree potentials         :   0.169279E-03  0.120914E-04
-  ion-ion interaction        :   0.113761E-01  0.812582E-03
-  structure factors          :   0.488516E-03  0.348940E-04
-  phase factors              :   0.000000E+00  0.000000E+00
-  masking and packing        :   0.470223E-02  0.335874E-03
-  queue fft                  :   0.253961E-01  0.181400E-02
-  queue fft (serial)         :   0.125512E-01  0.896512E-03
-  queue fft (message passing):   0.114021E-01  0.814434E-03
-  HFX potential              :   0.000000E+00  0.000000E+00
-  qmmm LJ                    :   0.000000E+00  0.000000E+00
-  qmmm residual Q            :   0.000000E+00  0.000000E+00
-
-     >>>  JOB COMPLETED     AT Tue Oct 26 15:10:18 2010  <<<
-
- Task  times  cpu:        0.8s     wall:        0.8s
-
-
+  prologue    :   0.103541E+00
+  main loop   :   0.128698E+00
+  epilogue    :   0.625290E-02
+  total       :   0.238492E+00
+  cputime/step:   0.919274E-02       (      14 evalulations,       1 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.239370E+00  0.170979E-01       100.0 %
+  i/o time                   :   0.273304E-02  0.195217E-03         1.1 %
+  FFTs                       :   0.446664E-02  0.319046E-03         1.9 %
+  dot products               :   0.203505E-01  0.145361E-02         8.5 %
+  geodesic                   :   0.384967E-01  0.274976E-02        16.1 %
+  exchange correlation       :   0.203021E-02  0.145015E-03         0.8 %
+  local pseudopotentials     :   0.420799E-04  0.300571E-05         0.0 %
+  non-local pseudopotentials :   0.700106E-02  0.500076E-03         2.9 %
+  hartree potentials         :   0.128059E-03  0.914706E-05         0.1 %
+  ion-ion interaction        :   0.318131E-02  0.227236E-03         1.3 %
+  structure factors          :   0.133407E-03  0.952908E-05         0.1 %
+  masking and packing        :   0.151071E-01  0.107908E-02         6.3 %
+  queue fft                  :   0.539460E-01  0.385328E-02        22.5 %
+  queue fft (serial)         :   0.965249E-02  0.689463E-03         4.0 %
+  queue fft (message passing):   0.435818E-01  0.311299E-02        18.2 %
+ 
+     >>>  JOB COMPLETED     AT Sat May 29 12:01:51 2021  <<<
+
+ Task  times  cpu:        0.2s     wall:        0.2s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
           **********************************************************
           *                                                        *
           *                   NWPW BAND Calculation                *
           *                                                        *
-          *  [(bundled Grassman/Stiefel manifold implementation)]  *
+          *  [(bundled Grassmann/Stiefel manifold implementation)] *
           *                                                        *
           *         [ NorthWest Chemistry implementation ]         *
           *                                                        *
@@ -708,54 +708,49 @@ Time spent doing                        total          step
           *                                                        *
           *  A pseudopotential plane-wave band structure program   *
           *  with Brillouin zone sampling for optimizing crystals, *
-          *  slabs, and polymers.  Developed by Eric J. Bylaska    *
-          *  , Edoardo Apra, and Patrick Nichols.                  *
+          *  slabs, and polymers.  Developed by Eric J. Bylaska,   *
+          *  Edoardo Apra, and Patrick Nichols.                    *
           *                                                        *
           **********************************************************
-     >>>  JOB STARTED       AT Tue Oct 26 15:10:18 2010  <<<
+     >>>  JOB STARTED       AT Sat May 29 12:01:51 2021  <<<
           ================ input data ========================
  Brillioun Zone Points do not match!
- NB =                     1  not equal                     3
-
- pseudopotential is not correctly formatted---bad brillioun zone:Ga.cpp                                            
-
- Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp
+ NB =                      1  not equal                      3
+ 
+ pseudopotential is not correctly formatted---bad brillioun zone:
+ Ga.cpp                                            
+ 
+ Generated formatted_filename: ./Ga.cpp
  Brillioun Zone Points do not match!
- NB =                     1  not equal                     3
-
- pseudopotential is not correctly formatted---bad brillioun zone:N.cpp                                             
-
- Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp
+ NB =                      1  not equal                      3
+ 
+ pseudopotential is not correctly formatted---bad brillioun zone:
+ N.cpp                                             
+ 
+ Generated formatted_filename: ./N.cpp
 
- input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs
-Warning - Orthogonalization performed, spin,zone: 1   1
-        - error(before)=  0.728559E-02 (  0.159927E+02)
-        - error(after)=   0.000000E+00 (  0.160000E+02)
-Warning - Orthogonalization performed, spin,zone: 1   2
-        - error(before)=  0.124401E-01 (  0.159876E+02)
-        - error(after)=   0.000000E+00 (  0.160000E+02)
-Warning - Orthogonalization performed, spin,zone: 1   3
-        - error(before)=  0.157657E-01 (  0.159842E+02)
-        - error(after)=   0.177636E-14 (  0.160000E+02)
+ input psi filename:./band.movecs
 
- number of processors used:               4
- processor grid           :   4 x   1 x   1
- parallel mapping         :         hilbert
+ number of processors used:               3
+ processor grid           :   3 x   1 x   1
+ parallel mapping         :      2d-hilbert
+ number of threads        :         1
+ parallel io              :       off
 
  options:
       boundary conditions  = periodic    (version3)
       electron spin        = restricted
-      exchange-correlation = Vosko et al parameterization
+      exchange-correlation = LDA (Vosko et al) parameterization
 
  elements involved in the cluster:
-      1: Ga    core charge: 3.0  lmax=2
+      1: Ga  core charge: 3.0  lmax=2
              comment    : Hamann pseudopotential
              pseudpotential type            :   0
              highest angular component      :   2
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.128   1.506   2.118
-      2: N     core charge: 5.0  lmax=2
+      2: N   core charge: 5.0  lmax=2
              comment    : Hamann pseudopotential
              pseudpotential type            :   0
              highest angular component      :   2
@@ -763,44 +758,44 @@ Warning - Orthogonalization performed, spin,zone: 1   3
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
 
- total charge:   0.000
+ total charge:  -0.000
 
  atomic composition:
      Ga  :  4     N   :  4
 
- number of electrons: spin up=   16.00  spin down=   16.00 (fourier space)
- number of orbitals:  spin up=      16  spin down=      16 (fourier space)
+ number of electrons: spin up=   16.00  spin down=   16.00 (Fourier space)
+ number of orbitals:  spin up=      16  spin down=      16 (Fourier space)
 
  supercell:
       lattice:    a1=<   5.920   0.000   0.000 >
                   a2=<   0.000  10.255   0.000 >
                   a3=<   0.000   0.000   9.653 >
-      reciprocal: b1=<   1.061   0.000   0.000 >
-                  b2=<   0.000   0.613   0.000 >
+      reciprocal: b1=<   1.061   0.000  -0.000 >
+                  b2=<  -0.000   0.613  -0.000 >
                   b3=<   0.000   0.000   0.651 >
+      lattice:    a=       5.920 b=     10.255 c=       9.653
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=       586.0
 
-      lattice:    a=   5.920    b=  10.255     c=   9.653
-              alpha=  90.000 beta=  90.000 gamma=  90.000
-      volume :      586.0
-      ewald summation: cut radius=    1.88  and  8
-                        madelung= 1.58898112
+      Ewald summation: cut radius=    1.88  and  8
+                       Madelung Wigner-Seitz=    1.58898112 (alpha=    2.56142478 rs= 5.19131071)
 
  brillouin zone:
-      number of zone points:     3
+      number of zone points:     3 (reduced from 3 zone points without symmetry)
       weight=   0.333  ks=<   0.222   0.000   0.250 >, k=<   0.236   0.000   0.163>
       weight=   0.333  ks=<   0.444   0.000   0.250 >, k=<   0.472   0.000   0.163>
       weight=   0.333  ks=<   0.556   0.333   0.250 >, k=<   0.590   0.204   0.163>
 
  computational grids:
-      density     cutoff= 10.000  fft=  16x  16x  16(      891 waves      222 per task)
-      wavefnc   1 cutoff= 10.000  fft=  16x  16x  16(      888 waves      222 per task)
-      wavefnc   2 cutoff= 10.000  fft=  16x  16x  16(      883 waves      220 per task)
-      wavefnc   3 cutoff= 10.000  fft=  16x  16x  16(      890 waves      224 per task)
+      density     cutoff= 10.000  fft=  16x  16x  16(      891 waves      297 per task)
+      wavefnc   1 cutoff= 10.000  fft=  16x  16x  16(      888 waves      296 per task)
+      wavefnc   2 cutoff= 10.000  fft=  16x  16x  16(      883 waves      294 per task)
+      wavefnc   3 cutoff= 10.000  fft=  16x  16x  16(      890 waves      296 per task)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-06 (energy)   0.100E-06 (density)
-      maximum iterations =    1000 (   10 inner  100 outer )
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
 
 
 
@@ -808,35 +803,35 @@ Warning - Orthogonalization performed, spin,zone: 1   3
 
 
           ======== bundled Grassmann lmbfgs iteration ========
-     >>>  ITERATION STARTED AT Tue Oct 26 15:10:19 2010  <<<
+     >>>  ITERATION STARTED AT Sat May 29 12:01:51 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.4751287724E+02   -0.98242E-02    0.60427E-01
+      10   -0.4751287755E+02   -0.98238E-02    0.60423E-01
      -  10 steepest descent iterations performed
-      20   -0.4752521950E+02   -0.30025E-04    0.11986E-03
-      30   -0.4752527344E+02   -0.18680E-06    0.31185E-06
-      40   -0.4752527351E+02   -0.73766E-07    0.10392E-09
+      20   -0.4752521951E+02   -0.30021E-04    0.11980E-03
+      30   -0.4752527344E+02   -0.18675E-06    0.31155E-06
+      40   -0.4752527351E+02   -0.73741E-07    0.10382E-09
   *** tolerance ok.    iteration terminated.
-     >>>  ITERATION ENDED   AT Tue Oct 26 15:10:20 2010  <<<
+     >>>  ITERATION ENDED   AT Sat May 29 12:01:52 2021  <<<
 
 
           =============  summary of results  =================
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
  total     energy    :  -0.4752527351E+02 (   -0.59407E+01/ion)
- total orbital energy:   0.3222226463E+00 (    0.20139E-01/electron)
- hartree   energy    :   0.8910396016E+01 (    0.55690E+00/electron)
- exc-corr  energy    :  -0.1302181319E+02 (   -0.81386E+00/electron)
+ total orbital energy:   0.3222226030E+00 (    0.20139E-01/electron)
+ hartree   energy    :   0.8910395968E+01 (    0.55690E+00/electron)
+ exc-corr  energy    :  -0.1302181318E+02 (   -0.81386E+00/electron)
  ion-ion   energy    :  -0.4294681362E+02 (   -0.53684E+01/ion)
 
- K.S. kinetic energy :   0.2620928078E+02 (    0.16381E+01/electron)
- K.S. V_l  energy    :  -0.2787376451E+02 (   -0.17421E+01/electron)
- K.S. V_nl energy    :   0.1197441014E+01 (    0.74840E-01/electron)
- K.S. V_Hart energy  :   0.1782079203E+02 (    0.11138E+01/electron)
- K.S. V_xc energy    :  -0.1703152667E+02 (   -0.10645E+01/electron)
+ K.S. kinetic energy :   0.2620928072E+02 (    0.16381E+01/electron)
+ K.S. V_l  energy    :  -0.2787376444E+02 (   -0.17421E+01/electron)
+ K.S. V_nl energy    :   0.1197441039E+01 (    0.74840E-01/electron)
+ K.S. V_Hart energy  :   0.1782079194E+02 (    0.11138E+01/electron)
+ K.S. V_xc energy    :  -0.1703152665E+02 (   -0.10645E+01/electron)
  K.S. V_so energy    :   0.0000000000E+00 (    0.00000E+00/electron)
- Virial Coefficient  :  -0.9877057807E+00
+ Virial Coefficient  :  -0.9877057823E+00
 
  Brillouin zone point:      1
     weight=  0.333333
@@ -855,7 +850,7 @@ Warning - Orthogonalization performed, spin,zone: 1   3
      0.7970966E-01 (   2.169eV) occ=1.000
      0.2877725E-01 (   0.783eV) occ=1.000
      0.2335951E-01 (   0.636eV) occ=1.000
-     0.9027493E-02 (   0.246eV) occ=1.000
+     0.9027492E-02 (   0.246eV) occ=1.000
     -0.2983556E+00 (  -8.119eV) occ=1.000
     -0.3096058E+00 (  -8.425eV) occ=1.000
     -0.3236061E+00 (  -8.806eV) occ=1.000
@@ -875,7 +870,7 @@ Warning - Orthogonalization performed, spin,zone: 1   3
      0.1242906E+00 (   3.382eV) occ=1.000
      0.1223923E+00 (   3.330eV) occ=1.000
      0.8035734E-01 (   2.187eV) occ=1.000
-     0.4493183E-01 (   1.223eV) occ=1.000
+     0.4493182E-01 (   1.223eV) occ=1.000
      0.2676480E-01 (   0.728eV) occ=1.000
      0.2024353E-01 (   0.551eV) occ=1.000
      0.1859342E-01 (   0.506eV) occ=1.000
@@ -901,7 +896,7 @@ Warning - Orthogonalization performed, spin,zone: 1   3
      0.2996245E-01 (   0.815eV) occ=1.000
      0.2243811E-01 (   0.611eV) occ=1.000
     -0.2980364E-02 (  -0.081eV) occ=1.000
-    -0.7210052E-02 (  -0.196eV) occ=1.000
+    -0.7210053E-02 (  -0.196eV) occ=1.000
     -0.2989195E+00 (  -8.134eV) occ=1.000
     -0.3005917E+00 (  -8.180eV) occ=1.000
     -0.3162642E+00 (  -8.606eV) occ=1.000
@@ -909,66 +904,59 @@ Warning - Orthogonalization performed, spin,zone: 1   3
 
  Total BAND energy   :  -0.4752527351E+02
 
+ Total PSPW energy (charge correction - E + 0.5*q**2*mandelung/rs) :  -0.4752527351E+02
 
-=== Spin Contamination ===
-
- <Sexact^2> =    0.00000000000000     
- <S^2>      =    0.00000000000000     
 
+=== Spin Contamination ===
+ 
+ <Sexact^2> =   0.000000000000000E+000
+ <S^2>      =   0.000000000000000E+000
+ 
 
- output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs
+ output psi filename:./band.movecs
 
 
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.125692E+01
-  main loop   :   0.122449E+01
-  epilogue    :   0.197170E-01
-  total       :   0.250113E+01
-  cputime/step:   0.153061E-01       (      80 evalulations,      31 linesearches)
-
-
-Time spent doing                        total          step
-  FFTs                       :   0.163349E-01  0.204187E-03
-  dot products               :   0.468949E+00  0.586186E-02
-  geodesic                   :   0.348350E+00  0.435437E-02
-  ffm_dgemm                  :   0.000000E+00  0.000000E+00
-  fmf_dgemm                  :   0.000000E+00  0.000000E+00
-  m_diagonalize              :   0.000000E+00  0.000000E+00
-    - m_tredq                :   0.000000E+00  0.000000E+00
-    - m_getdiags             :   0.000000E+00  0.000000E+00
-    - m_tqliq                :   0.000000E+00  0.000000E+00
-    - m_eigsrt               :   0.000000E+00  0.000000E+00
-  exchange correlation       :   0.280972E-01  0.351214E-03
-  local pseudopotentials     :   0.278950E-03  0.348687E-05
-  non-local pseudopotentials :   0.210298E+00  0.262873E-02
-  hartree potentials         :   0.281119E-02  0.351399E-04
-  ion-ion interaction        :   0.458131E-01  0.572664E-03
-  structure factors          :   0.486134E-02  0.607667E-04
-  phase factors              :   0.000000E+00  0.000000E+00
-  masking and packing        :   0.564363E-01  0.705454E-03
-  queue fft                  :   0.418588E+00  0.523235E-02
-  queue fft (serial)         :   0.194788E+00  0.243485E-02
-  queue fft (message passing):   0.192428E+00  0.240535E-02
-  HFX potential              :   0.000000E+00  0.000000E+00
-  qmmm LJ                    :   0.000000E+00  0.000000E+00
-  qmmm residual Q            :   0.000000E+00  0.000000E+00
-
-     >>>  JOB COMPLETED     AT Tue Oct 26 15:10:20 2010  <<<
-
- Task  times  cpu:        2.5s     wall:        2.5s
-
-
+  prologue    :   0.153031E+00
+  main loop   :   0.123450E+01
+  epilogue    :   0.154652E-01
+  total       :   0.140299E+01
+  cputime/step:   0.154312E-01       (      80 evalulations,      31 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.140379E+01  0.175474E-01       100.0 %
+  i/o time                   :   0.279372E-02  0.349215E-04         0.2 %
+  FFTs                       :   0.247690E-01  0.309613E-03         1.8 %
+  dot products               :   0.333020E+00  0.416275E-02        23.7 %
+  geodesic                   :   0.179798E+00  0.224747E-02        12.8 %
+  exchange correlation       :   0.101355E-01  0.126693E-03         0.7 %
+  local pseudopotentials     :   0.412208E-04  0.515260E-06         0.0 %
+  non-local pseudopotentials :   0.103302E+00  0.129128E-02         7.4 %
+  hartree potentials         :   0.172265E-02  0.215331E-04         0.1 %
+  ion-ion interaction        :   0.119514E-01  0.149393E-03         0.9 %
+  structure factors          :   0.192713E-02  0.240891E-04         0.1 %
+  masking and packing        :   0.221873E+00  0.277342E-02        15.8 %
+  queue fft                  :   0.834279E+00  0.104285E-01        59.4 %
+  queue fft (serial)         :   0.130058E+00  0.162572E-02         9.3 %
+  queue fft (message passing):   0.694816E+00  0.868520E-02        49.5 %
+ 
+     >>>  JOB COMPLETED     AT Sat May 29 12:01:52 2021  <<<
+
+ Task  times  cpu:        1.4s     wall:        1.4s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
           **********************************************************
           *                                                        *
           *                   NWPW BAND Calculation                *
           *                                                        *
-          *  [(bundled Grassman/Stiefel manifold implementation)]  *
+          *  [(bundled Grassmann/Stiefel manifold implementation)] *
           *                                                        *
           *         [ NorthWest Chemistry implementation ]         *
           *                                                        *
@@ -976,48 +964,49 @@ Time spent doing                        total          step
           *                                                        *
           *  A pseudopotential plane-wave band structure program   *
           *  with Brillouin zone sampling for optimizing crystals, *
-          *  slabs, and polymers.  Developed by Eric J. Bylaska    *
-          *  , Edoardo Apra, and Patrick Nichols.                  *
+          *  slabs, and polymers.  Developed by Eric J. Bylaska,   *
+          *  Edoardo Apra, and Patrick Nichols.                    *
           *                                                        *
           **********************************************************
-     >>>  JOB STARTED       AT Tue Oct 26 15:10:20 2010  <<<
+     >>>  JOB STARTED       AT Sat May 29 12:01:52 2021  <<<
           ================ input data ========================
  Brillioun Zone Points do not match!
- NB =                     3  not equal                     1
-
- pseudopotential is not correctly formatted---bad brillioun zone:Ga.cpp                                            
-
- Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp
+ NB =                      3  not equal                      1
+ 
+ pseudopotential is not correctly formatted---bad brillioun zone:
+ Ga.cpp                                            
+ 
+ Generated formatted_filename: ./Ga.cpp
  Brillioun Zone Points do not match!
- NB =                     3  not equal                     1
-
- pseudopotential is not correctly formatted---bad brillioun zone:N.cpp                                             
-
- Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp
+ NB =                      3  not equal                      1
+ 
+ pseudopotential is not correctly formatted---bad brillioun zone:
+ N.cpp                                             
+ 
+ Generated formatted_filename: ./N.cpp
 
- input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs
-Warning - Orthogonalization performed, spin,zone: 1   1
-        - error(before)=  0.812913E-02 (  0.159919E+02)
-        - error(after)=   0.000000E+00 (  0.160000E+02)
+ input psi filename:./band.movecs
 
- number of processors used:               4
- processor grid           :   4 x   1 x   1
- parallel mapping         :         hilbert
+ number of processors used:               3
+ processor grid           :   3 x   1 x   1
+ parallel mapping         :      2d-hilbert
+ number of threads        :         1
+ parallel io              :       off
 
  options:
       boundary conditions  = periodic    (version3)
       electron spin        = restricted
-      exchange-correlation = Vosko et al parameterization
+      exchange-correlation = LDA (Vosko et al) parameterization
 
  elements involved in the cluster:
-      1: Ga    core charge: 3.0  lmax=2
+      1: Ga  core charge: 3.0  lmax=2
              comment    : Hamann pseudopotential
              pseudpotential type            :   0
              highest angular component      :   2
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.128   1.506   2.118
-      2: N     core charge: 5.0  lmax=2
+      2: N   core charge: 5.0  lmax=2
              comment    : Hamann pseudopotential
              pseudpotential type            :   0
              highest angular component      :   2
@@ -1030,35 +1019,35 @@ Warning - Orthogonalization performed, spin,zone: 1   1
  atomic composition:
      Ga  :  4     N   :  4
 
- number of electrons: spin up=   16.00  spin down=   16.00 (fourier space)
- number of orbitals:  spin up=      16  spin down=      16 (fourier space)
+ number of electrons: spin up=   16.00  spin down=   16.00 (Fourier space)
+ number of orbitals:  spin up=      16  spin down=      16 (Fourier space)
 
  supercell:
       lattice:    a1=<   5.920   0.000   0.000 >
                   a2=<   0.000  10.255   0.000 >
                   a3=<   0.000   0.000   9.653 >
-      reciprocal: b1=<   1.061   0.000   0.000 >
-                  b2=<   0.000   0.613   0.000 >
+      reciprocal: b1=<   1.061   0.000  -0.000 >
+                  b2=<  -0.000   0.613  -0.000 >
                   b3=<   0.000   0.000   0.651 >
+      lattice:    a=       5.920 b=     10.255 c=       9.653
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=       586.0
 
-      lattice:    a=   5.920    b=  10.255     c=   9.653
-              alpha=  90.000 beta=  90.000 gamma=  90.000
-      volume :      586.0
-      ewald summation: cut radius=    1.88  and  8
-                        madelung= 1.58898112
+      Ewald summation: cut radius=    1.88  and  8
+                       Madelung Wigner-Seitz=    1.58898112 (alpha=    2.56142478 rs= 5.19131071)
 
  brillouin zone:
-      number of zone points:     1
+      number of zone points:     1 (reduced from 1 zone points without symmetry)
       weight=   1.000  ks=<   0.500   0.500   0.500 >, k=<   0.531   0.306   0.325>
 
  computational grids:
-      density     cutoff= 10.000  fft=  16x  16x  16(      891 waves      222 per task)
-      wavefnc   1 cutoff= 10.000  fft=  16x  16x  16(      896 waves      224 per task)
+      density     cutoff= 10.000  fft=  16x  16x  16(      891 waves      297 per task)
+      wavefnc   1 cutoff= 10.000  fft=  16x  16x  16(      896 waves      298 per task)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-06 (energy)   0.100E-06 (density)
-      maximum iterations =    1000 (   10 inner  100 outer )
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
 
 
 
@@ -1066,7 +1055,7 @@ Warning - Orthogonalization performed, spin,zone: 1   1
 
 
           ======== bundled Grassmann lmbfgs iteration ========
-     >>>  ITERATION STARTED AT Tue Oct 26 15:10:21 2010  <<<
+     >>>  ITERATION STARTED AT Sat May 29 12:01:52 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
       10   -0.4740236636E+02   -0.13672E-01    0.74217E-02
@@ -1075,11 +1064,11 @@ Warning - Orthogonalization performed, spin,zone: 1   1
       30   -0.4742731913E+02   -0.10938E-06    0.68949E-06
       40   -0.4742731917E+02   -0.40881E-07    0.51209E-10
   *** tolerance ok.    iteration terminated.
-     >>>  ITERATION ENDED   AT Tue Oct 26 15:10:21 2010  <<<
+     >>>  ITERATION ENDED   AT Sat May 29 12:01:53 2021  <<<
 
 
           =============  summary of results  =================
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
  total     energy    :  -0.4742731917E+02 (   -0.59284E+01/ion)
@@ -1123,64 +1112,55 @@ Warning - Orthogonalization performed, spin,zone: 1   1
 
 
 === Spin Contamination ===
+ 
+ <Sexact^2> =   0.000000000000000E+000
+ <S^2>      =   0.000000000000000E+000
+ 
 
- <Sexact^2> =    0.00000000000000     
- <S^2>      =    0.00000000000000     
-
-
- output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs
+ output psi filename:./band.movecs
 
 
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.713321E+00
-  main loop   :   0.543163E+00
-  epilogue    :   0.846314E-02
-  total       :   0.126495E+01
-  cputime/step:   0.678954E-02       (      80 evalulations,      31 linesearches)
-
-
-Time spent doing                        total          step
-  FFTs                       :   0.151011E-01  0.188764E-03
-  dot products               :   0.165943E+00  0.207428E-02
-  geodesic                   :   0.138885E+00  0.173606E-02
-  ffm_dgemm                  :   0.000000E+00  0.000000E+00
-  fmf_dgemm                  :   0.000000E+00  0.000000E+00
-  m_diagonalize              :   0.000000E+00  0.000000E+00
-    - m_tredq                :   0.000000E+00  0.000000E+00
-    - m_getdiags             :   0.000000E+00  0.000000E+00
-    - m_tqliq                :   0.000000E+00  0.000000E+00
-    - m_eigsrt               :   0.000000E+00  0.000000E+00
-  exchange correlation       :   0.276773E-01  0.345966E-03
-  local pseudopotentials     :   0.708103E-04  0.885129E-06
-  non-local pseudopotentials :   0.746419E-01  0.933024E-03
-  hartree potentials         :   0.256635E-02  0.320794E-04
-  ion-ion interaction        :   0.454190E-01  0.567737E-03
-  structure factors          :   0.162242E-02  0.202803E-04
-  phase factors              :   0.000000E+00  0.000000E+00
-  masking and packing        :   0.179160E-01  0.223950E-03
-  queue fft                  :   0.177726E+00  0.222157E-02
-  queue fft (serial)         :   0.637577E-01  0.796972E-03
-  queue fft (message passing):   0.106261E+00  0.132827E-02
-  HFX potential              :   0.000000E+00  0.000000E+00
-  qmmm LJ                    :   0.000000E+00  0.000000E+00
-  qmmm residual Q            :   0.000000E+00  0.000000E+00
-
-     >>>  JOB COMPLETED     AT Tue Oct 26 15:10:21 2010  <<<
-
- Task  times  cpu:        1.3s     wall:        1.3s
-
-
+  prologue    :   0.945580E-01
+  main loop   :   0.465455E+00
+  epilogue    :   0.729228E-02
+  total       :   0.567305E+00
+  cputime/step:   0.581819E-02       (      80 evalulations,      31 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.568070E+00  0.710087E-02       100.0 %
+  i/o time                   :   0.267002E-02  0.333752E-04         0.5 %
+  FFTs                       :   0.224252E-01  0.280315E-03         3.9 %
+  dot products               :   0.138279E+00  0.172849E-02        24.3 %
+  geodesic                   :   0.840044E-01  0.105006E-02        14.8 %
+  exchange correlation       :   0.991532E-02  0.123941E-03         1.7 %
+  local pseudopotentials     :   0.406198E-04  0.507748E-06         0.0 %
+  non-local pseudopotentials :   0.354426E-01  0.443033E-03         6.2 %
+  hartree potentials         :   0.152186E-02  0.190233E-04         0.3 %
+  ion-ion interaction        :   0.118756E-01  0.148445E-03         2.1 %
+  structure factors          :   0.633470E-03  0.791837E-05         0.1 %
+  masking and packing        :   0.733025E-01  0.916282E-03        12.9 %
+  queue fft                  :   0.269792E+00  0.337240E-02        47.5 %
+  queue fft (serial)         :   0.444927E-01  0.556159E-03         7.8 %
+  queue fft (message passing):   0.222391E+00  0.277989E-02        39.1 %
+ 
+     >>>  JOB COMPLETED     AT Sat May 29 12:01:53 2021  <<<
+
+ Task  times  cpu:        0.6s     wall:        0.6s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
           **********************************************************
           *                                                        *
           *                   NWPW BAND Calculation                *
           *                                                        *
-          *  [(bundled Grassman/Stiefel manifold implementation)]  *
+          *  [(bundled Grassmann/Stiefel manifold implementation)] *
           *                                                        *
           *         [ NorthWest Chemistry implementation ]         *
           *                                                        *
@@ -1188,46 +1168,47 @@ Time spent doing                        total          step
           *                                                        *
           *  A pseudopotential plane-wave band structure program   *
           *  with Brillouin zone sampling for optimizing crystals, *
-          *  slabs, and polymers.  Developed by Eric J. Bylaska    *
-          *  , Edoardo Apra, and Patrick Nichols.                  *
+          *  slabs, and polymers.  Developed by Eric J. Bylaska,   *
+          *  Edoardo Apra, and Patrick Nichols.                    *
           *                                                        *
           **********************************************************
-     >>>  JOB STARTED       AT Tue Oct 26 15:10:21 2010  <<<
+     >>>  JOB STARTED       AT Sat May 29 12:01:53 2021  <<<
           ================ input data ========================
  Brillioun Zone Vectors do not match!
-
- pseudopotential is not correctly formatted---bad brillioun zone:Ga.cpp                                            
-
- Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp
+ 
+ pseudopotential is not correctly formatted---bad brillioun zone:
+ Ga.cpp                                            
+ 
+ Generated formatted_filename: ./Ga.cpp
  Brillioun Zone Vectors do not match!
+ 
+ pseudopotential is not correctly formatted---bad brillioun zone:
+ N.cpp                                             
+ 
+ Generated formatted_filename: ./N.cpp
 
- pseudopotential is not correctly formatted---bad brillioun zone:N.cpp                                             
-
- Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp
+ input psi filename:./band.movecs
 
- input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs
-Warning - Orthogonalization performed, spin,zone: 1   1
-        - error(before)=  0.161135E-01 (  0.159839E+02)
-        - error(after)=   0.000000E+00 (  0.160000E+02)
-
- number of processors used:               4
- processor grid           :   4 x   1 x   1
- parallel mapping         :         hilbert
+ number of processors used:               3
+ processor grid           :   3 x   1 x   1
+ parallel mapping         :      2d-hilbert
+ number of threads        :         1
+ parallel io              :       off
 
  options:
       boundary conditions  = periodic    (version3)
       electron spin        = restricted
-      exchange-correlation = Vosko et al parameterization
+      exchange-correlation = LDA (Vosko et al) parameterization
 
  elements involved in the cluster:
-      1: Ga    core charge: 3.0  lmax=2
+      1: Ga  core charge: 3.0  lmax=2
              comment    : Hamann pseudopotential
              pseudpotential type            :   0
              highest angular component      :   2
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.128   1.506   2.118
-      2: N     core charge: 5.0  lmax=2
+      2: N   core charge: 5.0  lmax=2
              comment    : Hamann pseudopotential
              pseudpotential type            :   0
              highest angular component      :   2
@@ -1240,35 +1221,35 @@ Warning - Orthogonalization performed, spin,zone: 1   1
  atomic composition:
      Ga  :  4     N   :  4
 
- number of electrons: spin up=   16.00  spin down=   16.00 (fourier space)
- number of orbitals:  spin up=      16  spin down=      16 (fourier space)
+ number of electrons: spin up=   16.00  spin down=   16.00 (Fourier space)
+ number of orbitals:  spin up=      16  spin down=      16 (Fourier space)
 
  supercell:
       lattice:    a1=<   5.920   0.000   0.000 >
                   a2=<   0.000  10.255   0.000 >
                   a3=<   0.000   0.000   9.653 >
-      reciprocal: b1=<   1.061   0.000   0.000 >
-                  b2=<   0.000   0.613   0.000 >
+      reciprocal: b1=<   1.061   0.000  -0.000 >
+                  b2=<  -0.000   0.613  -0.000 >
                   b3=<   0.000   0.000   0.651 >
+      lattice:    a=       5.920 b=     10.255 c=       9.653
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=       586.0
 
-      lattice:    a=   5.920    b=  10.255     c=   9.653
-              alpha=  90.000 beta=  90.000 gamma=  90.000
-      volume :      586.0
-      ewald summation: cut radius=    1.88  and  8
-                        madelung= 1.58898112
+      Ewald summation: cut radius=    1.88  and  8
+                       Madelung Wigner-Seitz=    1.58898112 (alpha=    2.56142478 rs= 5.19131071)
 
  brillouin zone:
-      number of zone points:     1
+      number of zone points:     1 (reduced from 1 zone points without symmetry)
       weight=   1.000  ks=<   0.000   0.000   0.000 >, k=<   0.000   0.000   0.000>
 
  computational grids:
-      density     cutoff= 10.000  fft=  16x  16x  16(      891 waves      222 per task)
-      wavefnc   1 cutoff= 10.000  fft=  16x  16x  16(      891 waves      222 per task)
+      density     cutoff= 10.000  fft=  16x  16x  16(      891 waves      297 per task)
+      wavefnc   1 cutoff= 10.000  fft=  16x  16x  16(      891 waves      297 per task)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
-      maximum iterations =    1000 (   10 inner  100 outer )
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-08 (energy)   0.100E-08 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
 
 
 
@@ -1276,7 +1257,7 @@ Warning - Orthogonalization performed, spin,zone: 1   1
 
 
           ======== bundled Grassmann lmbfgs iteration ========
-     >>>  ITERATION STARTED AT Tue Oct 26 15:10:22 2010  <<<
+     >>>  ITERATION STARTED AT Sat May 29 12:01:53 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
       10   -0.4664391547E+02   -0.26439E-01    0.56455E-01
@@ -1289,11 +1270,11 @@ Warning - Orthogonalization performed, spin,zone: 1   1
       70   -0.4670736149E+02   -0.34863E-08    0.33111E-08
       80   -0.4670736150E+02   -0.90853E-09    0.39924E-10
   *** tolerance ok.    iteration terminated.
-     >>>  ITERATION ENDED   AT Tue Oct 26 15:10:23 2010  <<<
+     >>>  ITERATION ENDED   AT Sat May 29 12:01:54 2021  <<<
 
 
           =============  summary of results  =================
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
  total     energy    :  -0.4670736150E+02 (   -0.58384E+01/ion)
@@ -1337,64 +1318,55 @@ Warning - Orthogonalization performed, spin,zone: 1   1
 
 
 === Spin Contamination ===
+ 
+ <Sexact^2> =   0.000000000000000E+000
+ <S^2>      =   0.000000000000000E+000
+ 
 
- <Sexact^2> =    0.00000000000000     
- <S^2>      =    0.00000000000000     
-
-
- output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs
+ output psi filename:./band.movecs
 
 
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.720875E+00
-  main loop   :   0.114643E+01
-  epilogue    :   0.801015E-02
-  total       :   0.187531E+01
-  cputime/step:   0.666527E-02       (     172 evalulations,      73 linesearches)
-
-
-Time spent doing                        total          step
-  FFTs                       :   0.328174E-01  0.190799E-03
-  dot products               :   0.391170E+00  0.227424E-02
-  geodesic                   :   0.362666E+00  0.210853E-02
-  ffm_dgemm                  :   0.000000E+00  0.000000E+00
-  fmf_dgemm                  :   0.000000E+00  0.000000E+00
-  m_diagonalize              :   0.000000E+00  0.000000E+00
-    - m_tredq                :   0.000000E+00  0.000000E+00
-    - m_getdiags             :   0.000000E+00  0.000000E+00
-    - m_tqliq                :   0.000000E+00  0.000000E+00
-    - m_eigsrt               :   0.000000E+00  0.000000E+00
-  exchange correlation       :   0.593293E-01  0.344938E-03
-  local pseudopotentials     :   0.246048E-03  0.143051E-05
-  non-local pseudopotentials :   0.158976E+00  0.924281E-03
-  hartree potentials         :   0.574901E-02  0.334245E-04
-  ion-ion interaction        :   0.915558E-01  0.532301E-03
-  structure factors          :   0.325700E-02  0.189361E-04
-  phase factors              :   0.000000E+00  0.000000E+00
-  masking and packing        :   0.441821E-01  0.256873E-03
-  queue fft                  :   0.308839E+00  0.179557E-02
-  queue fft (serial)         :   0.154167E+00  0.896319E-03
-  queue fft (message passing):   0.137770E+00  0.800988E-03
-  HFX potential              :   0.000000E+00  0.000000E+00
-  qmmm LJ                    :   0.000000E+00  0.000000E+00
-  qmmm residual Q            :   0.000000E+00  0.000000E+00
-
-     >>>  JOB COMPLETED     AT Tue Oct 26 15:10:23 2010  <<<
-
- Task  times  cpu:        1.9s     wall:        1.9s
-
+  prologue    :   0.944400E-01
+  main loop   :   0.120077E+01
+  epilogue    :   0.619730E-02
+  total       :   0.130140E+01
+  cputime/step:   0.698120E-02       (     172 evalulations,      73 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.130227E+01  0.757132E-02       100.0 %
+  i/o time                   :   0.271648E-02  0.157935E-04         0.2 %
+  FFTs                       :   0.482801E-01  0.280698E-03         3.7 %
+  dot products               :   0.648069E+00  0.376784E-02        49.8 %
+  geodesic                   :   0.376663E+00  0.218990E-02        28.9 %
+  exchange correlation       :   0.212764E-01  0.123700E-03         1.6 %
+  local pseudopotentials     :   0.349339E-04  0.203104E-06         0.0 %
+  non-local pseudopotentials :   0.760547E-01  0.442179E-03         5.8 %
+  hartree potentials         :   0.346790E-02  0.201622E-04         0.3 %
+  ion-ion interaction        :   0.238538E-01  0.138685E-03         1.8 %
+  structure factors          :   0.133949E-02  0.778771E-05         0.1 %
+  masking and packing        :   0.158558E+00  0.921847E-03        12.2 %
+  queue fft                  :   0.591970E+00  0.344168E-02        45.5 %
+  queue fft (serial)         :   0.105592E+00  0.613910E-03         8.1 %
+  queue fft (message passing):   0.480148E+00  0.279156E-02        36.9 %
+ 
+     >>>  JOB COMPLETED     AT Sat May 29 12:01:54 2021  <<<
 
+ Task  times  cpu:        1.3s     wall:        1.3s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
           **********************************************************
           *                                                        *
           *                   NWPW BAND Calculation                *
           *                                                        *
-          *  [(bundled Grassman/Stiefel manifold implementation)]  *
+          *  [(bundled Grassmann/Stiefel manifold implementation)] *
           *                                                        *
           *         [ NorthWest Chemistry implementation ]         *
           *                                                        *
@@ -1402,46 +1374,47 @@ Time spent doing                        total          step
           *                                                        *
           *  A pseudopotential plane-wave band structure program   *
           *  with Brillouin zone sampling for optimizing crystals, *
-          *  slabs, and polymers.  Developed by Eric J. Bylaska    *
-          *  , Edoardo Apra, and Patrick Nichols.                  *
+          *  slabs, and polymers.  Developed by Eric J. Bylaska,   *
+          *  Edoardo Apra, and Patrick Nichols.                    *
           *                                                        *
           **********************************************************
-     >>>  JOB STARTED       AT Tue Oct 26 15:10:23 2010  <<<
+     >>>  JOB STARTED       AT Sat May 29 12:01:54 2021  <<<
           ================ input data ========================
  Brillioun Zone Vectors do not match!
-
- pseudopotential is not correctly formatted---bad brillioun zone:Ga.cpp                                            
-
- Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Ga.cpp
+ 
+ pseudopotential is not correctly formatted---bad brillioun zone:
+ Ga.cpp                                            
+ 
+ Generated formatted_filename: ./Ga.cpp
  Brillioun Zone Vectors do not match!
+ 
+ pseudopotential is not correctly formatted---bad brillioun zone:
+ N.cpp                                             
+ 
+ Generated formatted_filename: ./N.cpp
 
- pseudopotential is not correctly formatted---bad brillioun zone:N.cpp                                             
-
- Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/N.cpp
+ input psi filename:./band.movecs
 
- input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs
-Warning - Orthogonalization performed, spin,zone: 1   1
-        - error(before)=  0.746075E-02 (  0.159925E+02)
-        - error(after)=   0.355271E-14 (  0.160000E+02)
-
- number of processors used:               4
- processor grid           :   4 x   1 x   1
- parallel mapping         :         hilbert
+ number of processors used:               3
+ processor grid           :   3 x   1 x   1
+ parallel mapping         :      2d-hilbert
+ number of threads        :         1
+ parallel io              :       off
 
  options:
       boundary conditions  = periodic    (version3)
       electron spin        = restricted
-      exchange-correlation = Vosko et al parameterization
+      exchange-correlation = LDA (Vosko et al) parameterization
 
  elements involved in the cluster:
-      1: Ga    core charge: 3.0  lmax=2
+      1: Ga  core charge: 3.0  lmax=2
              comment    : Hamann pseudopotential
              pseudpotential type            :   0
              highest angular component      :   2
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   1.128   1.506   2.118
-      2: N     core charge: 5.0  lmax=2
+      2: N   core charge: 5.0  lmax=2
              comment    : Hamann pseudopotential
              pseudpotential type            :   0
              highest angular component      :   2
@@ -1454,35 +1427,35 @@ Warning - Orthogonalization performed, spin,zone: 1   1
  atomic composition:
      Ga  :  4     N   :  4
 
- number of electrons: spin up=   16.00  spin down=   16.00 (fourier space)
- number of orbitals:  spin up=      16  spin down=      16 (fourier space)
+ number of electrons: spin up=   16.00  spin down=   16.00 (Fourier space)
+ number of orbitals:  spin up=      16  spin down=      16 (Fourier space)
 
  supercell:
       lattice:    a1=<   5.920   0.000   0.000 >
                   a2=<   0.000  10.255   0.000 >
                   a3=<   0.000   0.000   9.653 >
-      reciprocal: b1=<   1.061   0.000   0.000 >
-                  b2=<   0.000   0.613   0.000 >
+      reciprocal: b1=<   1.061   0.000  -0.000 >
+                  b2=<  -0.000   0.613  -0.000 >
                   b3=<   0.000   0.000   0.651 >
+      lattice:    a=       5.920 b=     10.255 c=       9.653
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=       586.0
 
-      lattice:    a=   5.920    b=  10.255     c=   9.653
-              alpha=  90.000 beta=  90.000 gamma=  90.000
-      volume :      586.0
-      ewald summation: cut radius=    1.88  and  8
-                        madelung= 1.58898112
+      Ewald summation: cut radius=    1.88  and  8
+                       Madelung Wigner-Seitz=    1.58898112 (alpha=    2.56142478 rs= 5.19131071)
 
  brillouin zone:
-      number of zone points:     1
-      weight=   1.000  ks=<   0.250   0.000   0.000 >, k=<   0.265   0.000   0.000>
+      number of zone points:     1 (reduced from 1 zone points without symmetry)
+      weight=   1.000  ks=<   0.250   0.000   0.000 >, k=<   0.265   0.000  -0.000>
 
  computational grids:
-      density     cutoff= 10.000  fft=  16x  16x  16(      891 waves      222 per task)
-      wavefnc   1 cutoff= 10.000  fft=  16x  16x  16(      878 waves      219 per task)
+      density     cutoff= 10.000  fft=  16x  16x  16(      891 waves      297 per task)
+      wavefnc   1 cutoff= 10.000  fft=  16x  16x  16(      878 waves      292 per task)
 
  technical parameters:
-      time step=      5.80     ficticious mass=  400000.0
-      tolerance=.100E-08 (energy)   0.100E-08 (density)
-      maximum iterations =    1000 (   10 inner  100 outer )
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-08 (energy)   0.100E-08 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
 
 
 
@@ -1490,25 +1463,25 @@ Warning - Orthogonalization performed, spin,zone: 1   1
 
 
           ======== bundled Grassmann lmbfgs iteration ========
-     >>>  ITERATION STARTED AT Tue Oct 26 15:10:24 2010  <<<
+     >>>  ITERATION STARTED AT Sat May 29 12:01:54 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
       10   -0.4737384993E+02   -0.48773E-02    0.51020E-01
      -  10 steepest descent iterations performed
       20   -0.4737922836E+02   -0.98759E-05    0.43689E-04
       30   -0.4737924287E+02   -0.51489E-07    0.49137E-06
-      40   -0.4737924291E+02   -0.63732E-09    0.53980E-09
+      40   -0.4737924291E+02   -0.63730E-09    0.53980E-09
   *** tolerance ok.    iteration terminated.
-     >>>  ITERATION ENDED   AT Tue Oct 26 15:10:24 2010  <<<
+     >>>  ITERATION ENDED   AT Sat May 29 12:01:55 2021  <<<
 
 
           =============  summary of results  =================
-
+ 
  number of electrons: spin up=   16.00000  down=   16.00000 (real space)
 
  total     energy    :  -0.4737924291E+02 (   -0.59224E+01/ion)
- total orbital energy:   0.5288923650E+00 (    0.33056E-01/electron)
- hartree   energy    :   0.8975570048E+01 (    0.56097E+00/electron)
+ total orbital energy:   0.5288923651E+00 (    0.33056E-01/electron)
+ hartree   energy    :   0.8975570049E+01 (    0.56097E+00/electron)
  exc-corr  energy    :  -0.1303597405E+02 (   -0.81475E+00/electron)
  ion-ion   energy    :  -0.4294681362E+02 (   -0.53684E+01/ion)
 
@@ -1523,7 +1496,7 @@ Warning - Orthogonalization performed, spin,zone: 1   1
  Brillouin zone point:      1
     weight=  1.000000
     k     =<   0.250   0.000   0.000> . <b1,b2,b3> 
-          =<   0.265   0.000   0.000>
+          =<   0.265   0.000  -0.000>
 
  orbital energies:
      0.2500811E+00 (   6.805eV) occ=1.000
@@ -1547,53 +1520,50 @@ Warning - Orthogonalization performed, spin,zone: 1   1
 
 
 === Spin Contamination ===
+ 
+ <Sexact^2> =   0.000000000000000E+000
+ <S^2>      =   0.000000000000000E+000
+ 
 
- <Sexact^2> =    0.00000000000000     
- <S^2>      =    0.00000000000000     
-
-
- output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/band.movecs
+ output psi filename:./band.movecs
 
 
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.720494E+00
-  main loop   :   0.544532E+00
-  epilogue    :   0.798512E-02
-  total       :   0.127301E+01
-  cputime/step:   0.605036E-02       (      90 evalulations,      36 linesearches)
-
-
-Time spent doing                        total          step
-  FFTs                       :   0.183825E-01  0.204250E-03
-  dot products               :   0.182932E+00  0.203258E-02
-  geodesic                   :   0.145897E+00  0.162107E-02
-  ffm_dgemm                  :   0.000000E+00  0.000000E+00
-  fmf_dgemm                  :   0.000000E+00  0.000000E+00
-  m_diagonalize              :   0.000000E+00  0.000000E+00
-    - m_tredq                :   0.000000E+00  0.000000E+00
-    - m_getdiags             :   0.000000E+00  0.000000E+00
-    - m_tqliq                :   0.000000E+00  0.000000E+00
-    - m_eigsrt               :   0.000000E+00  0.000000E+00
-  exchange correlation       :   0.307641E-01  0.341823E-03
-  local pseudopotentials     :   0.231028E-03  0.256697E-05
-  non-local pseudopotentials :   0.815637E-01  0.906263E-03
-  hartree potentials         :   0.281502E-02  0.312780E-04
-  ion-ion interaction        :   0.455058E-01  0.505620E-03
-  structure factors          :   0.190995E-02  0.212217E-04
-  phase factors              :   0.000000E+00  0.000000E+00
-  masking and packing        :   0.241186E-01  0.267985E-03
-  queue fft                  :   0.151687E+00  0.168541E-02
-  queue fft (serial)         :   0.729004E-01  0.810004E-03
-  queue fft (message passing):   0.699642E-01  0.777380E-03
-  HFX potential              :   0.000000E+00  0.000000E+00
-  qmmm LJ                    :   0.000000E+00  0.000000E+00
-  qmmm residual Q            :   0.000000E+00  0.000000E+00
-
-     >>>  JOB COMPLETED     AT Tue Oct 26 15:10:24 2010  <<<
-
- Task  times  cpu:        1.3s     wall:        1.3s
+  prologue    :   0.945634E-01
+  main loop   :   0.490090E+00
+  epilogue    :   0.610764E-02
+  total       :   0.590761E+00
+  cputime/step:   0.544545E-02       (      90 evalulations,      36 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.591519E+00  0.657243E-02       100.0 %
+  i/o time                   :   0.267077E-02  0.296753E-04         0.5 %
+  FFTs                       :   0.250762E-01  0.278625E-03         4.2 %
+  dot products               :   0.941239E-01  0.104582E-02        15.9 %
+  geodesic                   :   0.625840E-01  0.695377E-03        10.6 %
+  exchange correlation       :   0.111296E-01  0.123663E-03         1.9 %
+  local pseudopotentials     :   0.344400E-04  0.382667E-06         0.0 %
+  non-local pseudopotentials :   0.404707E-01  0.449674E-03         6.8 %
+  hartree potentials         :   0.179564E-02  0.199515E-04         0.3 %
+  ion-ion interaction        :   0.117778E-01  0.130865E-03         2.0 %
+  structure factors          :   0.711850E-03  0.790944E-05         0.1 %
+  masking and packing        :   0.822089E-01  0.913433E-03        13.9 %
+  queue fft                  :   0.302782E+00  0.336424E-02        51.2 %
+  queue fft (serial)         :   0.506796E-01  0.563106E-03         8.6 %
+  queue fft (message passing):   0.248845E+00  0.276495E-02        42.1 %
+ 
+     >>>  JOB COMPLETED     AT Sat May 29 12:01:55 2021  <<<
+
+ Task  times  cpu:        0.6s     wall:        0.6s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -1609,6 +1579,7 @@ number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
 bytes total:             0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
 bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
 Max memory consumed for GA by this process: 0 bytes
+ 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -1617,47 +1588,64 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	       260	         9
+	maximum number of blocks	       275	        10
 	current total bytes		         0	         0
-	maximum total bytes		   3156136	    800096
-	maximum total K-bytes		      3157	       801
-	maximum total M-bytes		         4	         1
-
-
-                                NWChem Input Module
-                                -------------------
-
-
-
-
-
+	maximum total bytes		   4133592	    800152
+	maximum total K-bytes		      4134	       801
+	maximum total M-bytes		         5	         1
+ 
+ 
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
-
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
-
-                              AUTHORS & CONTRIBUTORS
-                              ----------------------
-      E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
-     M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond,
-     J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan,
-      R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha,
-      V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-             G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao,
-        R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
-       D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
-        K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
-        B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield,
-    X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone,
-       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang.
-
- Total times  cpu:        9.8s     wall:        9.9s
+ 
+          E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+        J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+     Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        5.9s     wall:        5.9s
diff --git a/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.out b/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.out
index 81ce85313fb..80677c4ae46 100644
--- a/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.out
+++ b/QA/tests/ch3f_cosmo_efg_1/ch3f_cosmo_efg_1.out
@@ -1,4 +1,4 @@
- argument  1 = ch3f_cosmo_efg_1.nw
+ argument  1 = ./ch3f_cosmo_efg_1.nw
 
 
 
@@ -48,15 +48,15 @@ task dft property
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2017
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -81,16 +81,17 @@ task dft property
            Job information
            ---------------
 
-    hostname        = kohn
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Sep 20 11:22:35 2017
-
-    compiled        = Wed_Sep_20_10:10:43_2017
-    source          = /home/niri/nwchem/nwchem-6.8
-    nwchem branch   = 6.8
-    nwchem revision = 29444
-    ga revision     = N/A
-    input           = ch3f_cosmo_efg_1.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:55:11 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./ch3f_cosmo_efg_1.nw
     prefix          = ch3f_cosmo_efg_1.
     data base       = ./ch3f_cosmo_efg_1.db
     status          = startup
@@ -102,10 +103,10 @@ task dft property
            Memory information
            ------------------
 
-    heap     =   13107198 doubles =    100.0 Mbytes
-    stack    =   13107195 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428793 doubles =    400.0 Mbytes
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -206,9 +207,6 @@ task dft property
 
 
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-6.8/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -338,19 +336,6 @@ task dft property
  dielectric constant -eps-     =  78.00
  screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -374,6 +359,19 @@ task dft property
  molecular surface =     65.836 angstrom**2
  molecular volume  =     37.565 angstrom**3
  G(cav/disp)       =      1.189 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -392,7 +390,7 @@ task dft property
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           This is a Direct SCF calculation.
           AO basis - number of functions:    35
                      number of shells:    23
@@ -435,7 +433,7 @@ task dft property
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -465,7 +463,7 @@ task dft property
 
  Grid_pts file          = ./ch3f_cosmo_efg_1.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     18        Max. recs in file   =    766028
+ Max. records in memory =     18        Max. recs in file   =    640162
 
 
  Wrote atomic ZORA corrections to ./ch3f_cosmo_efg_1.zora_sf
@@ -485,39 +483,39 @@ task dft property
  HOMO         =      -0.441631
  LUMO         =       0.112239
 
-   Time after variat. SCF:      1.1
-   Time prior to 1st pass:      1.1
+   Time after variat. SCF:      1.3
+   Time prior to 1st pass:      1.3
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.88            12883598
+           Heap Space remaining (MW):       12.88            12883596
           Stack Space remaining (MW):       13.10            13104356
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -139.8592345355 -1.77D+02  1.76D-02  7.94D-01     1.3
- d= 0,ls=0.0,diis     2   -139.8497369759  9.50D-03  1.16D-02  6.49D-01     1.4
- d= 0,ls=0.0,diis     3   -139.8988987531 -4.92D-02  2.85D-03  1.15D-01     1.5
- d= 0,ls=0.0,diis     4   -139.9067388545 -7.84D-03  6.50D-04  1.77D-03     1.7
- d= 0,ls=0.0,diis     5   -139.9069238302 -1.85D-04  1.50D-04  1.02D-04     1.8
+ d= 0,ls=0.0,diis     1   -139.8592346544 -1.77D+02  1.76D-02  7.94D-01     1.6
+ d= 0,ls=0.0,diis     2   -139.8497370737  9.50D-03  1.16D-02  6.49D-01     1.7
+ d= 0,ls=0.0,diis     3   -139.8988987490 -4.92D-02  2.85D-03  1.15D-01     2.0
+ d= 0,ls=0.0,diis     4   -139.9067388424 -7.84D-03  6.50D-04  1.77D-03     2.2
+ d= 0,ls=0.0,diis     5   -139.9069238176 -1.85D-04  1.50D-04  1.02D-04     2.4
   Resetting Diis
- d= 0,ls=0.0,diis     6   -139.9069341995 -1.04D-05  7.87D-06  2.25D-07     2.0
- d= 0,ls=0.0,diis     7   -139.9069342221 -2.27D-08  5.74D-07  3.91D-10     2.1
+ d= 0,ls=0.0,diis     6   -139.9069341868 -1.04D-05  7.87D-06  2.25D-07     2.6
+ d= 0,ls=0.0,diis     7   -139.9069342094 -2.27D-08  5.73D-07  3.91D-10     2.9
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.88            12883238
+           Heap Space remaining (MW):       12.88            12883236
           Stack Space remaining (MW):       13.10            13104356
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -139.9119815768 -5.05D-03  2.70D-03  2.09D-03     2.3
- d= 0,ls=0.0,diis     2   -139.9125511601 -5.70D-04  5.08D-04  1.66D-03     2.4
- d= 0,ls=0.0,diis     3   -139.9126595451 -1.08D-04  1.58D-04  2.42D-04     2.6
- d= 0,ls=0.0,diis     4   -139.9126741416 -1.46D-05  4.64D-05  5.04D-06     2.8
- d= 0,ls=0.0,diis     5   -139.9126745606 -4.19D-07  1.60D-05  1.70D-06     2.9
- d= 0,ls=0.0,diis     6   -139.9126747613 -2.01D-07  7.01D-07  1.29D-09     3.1
- d= 0,ls=0.0,diis     7   -139.9126747615 -1.73D-10  5.09D-08  5.14D-12     3.3
+ d= 0,ls=0.0,diis     1   -139.9119572532 -5.02D-03  2.68D-03  2.05D-03     3.1
+ d= 0,ls=0.0,diis     2   -139.9125147116 -5.57D-04  5.03D-04  1.62D-03     3.4
+ d= 0,ls=0.0,diis     3   -139.9126210184 -1.06D-04  1.56D-04  2.37D-04     3.6
+ d= 0,ls=0.0,diis     4   -139.9126352792 -1.43D-05  4.61D-05  4.98D-06     3.8
+ d= 0,ls=0.0,diis     5   -139.9126356957 -4.17D-07  1.58D-05  1.67D-06     4.1
+ d= 0,ls=0.0,diis     6   -139.9126358925 -1.97D-07  6.94D-07  1.25D-09     4.3
+ d= 0,ls=0.0,diis     7   -139.9126358927 -1.67D-10  4.97D-08  5.04D-12     4.5
 
       Commencing ZORA Property Calculations
       -------------------------------------
@@ -525,59 +523,59 @@ task dft property
 (nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F)
  ==> nlist=                    5
 xyz_EFG( 1)=(     0.00000000,     0.00000000,     0.00000000)
-zora-efg(  4,  1,  1,  1,  1)=(    -0.07798341,    -0.07798341)
-zora-efg(  4,  1,  2,  1,  2)=(    -0.07798296,    -0.07798296)
-zora-efg(  4,  1,  3,  1,  3)=(     0.15596637,     0.15596637)
+zora-efg(  4,  1,  1,  1,  1)=(    -0.07852580,    -0.07852580)
+zora-efg(  4,  1,  2,  1,  2)=(    -0.07803372,    -0.07803372)
+zora-efg(  4,  1,  3,  1,  3)=(     0.15655952,     0.15655952)
 zora-efg(  4,  1,  4,  1,  4)=(    -0.00000000,    -0.00000000)
-zora-efg(  4,  1,  5,  1,  5)=(     0.00009845,     0.00009845)
-zora-efg(  4,  1,  6,  1,  6)=(     0.00000000,     0.00000000)
+zora-efg(  4,  1,  5,  1,  5)=(     0.00025521,     0.00025521)
+zora-efg(  4,  1,  6,  1,  6)=(    -0.00000000,    -0.00000000)
 xyz_EFG( 2)=(     0.00000000,     0.00000000,     2.61349104)
-zora-efg(  4,  2,  1,  1,  7)=(     1.28677449,     1.28677449)
-zora-efg(  4,  2,  2,  1,  8)=(     1.28626029,     1.28626029)
-zora-efg(  4,  2,  3,  1,  9)=(    -2.57303478,    -2.57303478)
-zora-efg(  4,  2,  4,  1, 10)=(     0.00000000,     0.00000000)
-zora-efg(  4,  2,  5,  1, 11)=(    -0.00044610,    -0.00044610)
-zora-efg(  4,  2,  6,  1, 12)=(    -0.00000000,    -0.00000000)
+zora-efg(  4,  2,  1,  1,  7)=(     1.28734020,     1.28734020)
+zora-efg(  4,  2,  2,  1,  8)=(     1.28711082,     1.28711082)
+zora-efg(  4,  2,  3,  1,  9)=(    -2.57445102,    -2.57445102)
+zora-efg(  4,  2,  4,  1, 10)=(    -0.00000000,    -0.00000000)
+zora-efg(  4,  2,  5,  1, 11)=(    -0.00031209,    -0.00031209)
+zora-efg(  4,  2,  6,  1, 12)=(     0.00000003,     0.00000003)
 xyz_EFG( 3)=(     1.94263832,     0.00000000,    -0.66140410)
-zora-efg(  4,  3,  1,  1, 13)=(     0.93703350,     0.93703350)
-zora-efg(  4,  3,  2,  1, 14)=(    -0.70158616,    -0.70158616)
-zora-efg(  4,  3,  3,  1, 15)=(    -0.23544735,    -0.23544735)
+zora-efg(  4,  3,  1,  1, 13)=(     0.93698587,     0.93698587)
+zora-efg(  4,  3,  2,  1, 14)=(    -0.70155647,    -0.70155647)
+zora-efg(  4,  3,  3,  1, 15)=(    -0.23542940,    -0.23542940)
 zora-efg(  4,  3,  4,  1, 16)=(     0.00000000,     0.00000000)
-zora-efg(  4,  3,  5,  1, 17)=(    -0.71004510,    -0.71004510)
-zora-efg(  4,  3,  6,  1, 18)=(    -0.00000000,    -0.00000000)
+zora-efg(  4,  3,  5,  1, 17)=(    -0.70997939,    -0.70997939)
+zora-efg(  4,  3,  6,  1, 18)=(     0.00000000,     0.00000000)
 xyz_EFG( 4)=(    -0.97131916,     1.68185613,    -0.66140410)
-zora-efg(  4,  4,  1,  1, 19)=(    -0.29184619,    -0.29184619)
-zora-efg(  4,  4,  2,  1, 20)=(     0.52731216,     0.52731216)
-zora-efg(  4,  4,  3,  1, 21)=(    -0.23546596,    -0.23546596)
-zora-efg(  4,  4,  4,  1, 22)=(    -0.70981157,    -0.70981157)
-zora-efg(  4,  4,  5,  1, 23)=(     0.35524704,     0.35524704)
-zora-efg(  4,  4,  6,  1, 24)=(    -0.61510331,    -0.61510331)
+zora-efg(  4,  4,  1,  1, 19)=(    -0.29184380,    -0.29184380)
+zora-efg(  4,  4,  2,  1, 20)=(     0.52732119,     0.52732119)
+zora-efg(  4,  4,  3,  1, 21)=(    -0.23547740,    -0.23547740)
+zora-efg(  4,  4,  4,  1, 22)=(    -0.70983228,    -0.70983228)
+zora-efg(  4,  4,  5,  1, 23)=(     0.35523586,     0.35523586)
+zora-efg(  4,  4,  6,  1, 24)=(    -0.61506601,    -0.61506601)
 xyz_EFG( 5)=(    -0.97131916,    -1.68185613,    -0.66140410)
-zora-efg(  4,  5,  1,  1, 25)=(    -0.29184619,    -0.29184619)
-zora-efg(  4,  5,  2,  1, 26)=(     0.52731216,     0.52731216)
-zora-efg(  4,  5,  3,  1, 27)=(    -0.23546596,    -0.23546596)
-zora-efg(  4,  5,  4,  1, 28)=(     0.70981157,     0.70981157)
-zora-efg(  4,  5,  5,  1, 29)=(     0.35524704,     0.35524704)
-zora-efg(  4,  5,  6,  1, 30)=(     0.61510331,     0.61510331)
+zora-efg(  4,  5,  1,  1, 25)=(    -0.29184380,    -0.29184380)
+zora-efg(  4,  5,  2,  1, 26)=(     0.52732119,     0.52732119)
+zora-efg(  4,  5,  3,  1, 27)=(    -0.23547740,    -0.23547740)
+zora-efg(  4,  5,  4,  1, 28)=(     0.70983228,     0.70983228)
+zora-efg(  4,  5,  5,  1, 29)=(     0.35523586,     0.35523586)
+zora-efg(  4,  5,  6,  1, 30)=(     0.61506601,     0.61506601)
 xyz_EFG( 1)=(     0.00000000,     0.00000000,     0.00000000)
-zora-efg(  3,  1,  1,  1, 31)=(    -0.00018339,    -0.00018339)
+zora-efg(  3,  1,  1,  1, 31)=(    -0.00018332,    -0.00018332)
 zora-efg(  3,  1,  2,  1, 32)=(    -0.00018340,    -0.00018340)
-zora-efg(  3,  1,  3,  1, 33)=(     0.00036679,     0.00036679)
+zora-efg(  3,  1,  3,  1, 33)=(     0.00036672,     0.00036672)
 zora-efg(  3,  1,  4,  1, 34)=(     0.00000000,     0.00000000)
-zora-efg(  3,  1,  5,  1, 35)=(     0.00000001,     0.00000001)
-zora-efg(  3,  1,  6,  1, 36)=(    -0.00000000,    -0.00000000)
+zora-efg(  3,  1,  5,  1, 35)=(    -0.00000001,    -0.00000001)
+zora-efg(  3,  1,  6,  1, 36)=(     0.00000000,     0.00000000)
 xyz_EFG( 2)=(     0.00000000,     0.00000000,     2.61349104)
-zora-efg(  3,  2,  1,  1, 37)=(    -0.00061798,    -0.00061798)
-zora-efg(  3,  2,  2,  1, 38)=(    -0.00061780,    -0.00061780)
-zora-efg(  3,  2,  3,  1, 39)=(     0.00123578,     0.00123578)
-zora-efg(  3,  2,  4,  1, 40)=(    -0.00000000,    -0.00000000)
-zora-efg(  3,  2,  5,  1, 41)=(     0.00000016,     0.00000016)
-zora-efg(  3,  2,  6,  1, 42)=(     0.00000000,     0.00000000)
+zora-efg(  3,  2,  1,  1, 37)=(    -0.00061818,    -0.00061818)
+zora-efg(  3,  2,  2,  1, 38)=(    -0.00061810,    -0.00061810)
+zora-efg(  3,  2,  3,  1, 39)=(     0.00123627,     0.00123627)
+zora-efg(  3,  2,  4,  1, 40)=(     0.00000000,     0.00000000)
+zora-efg(  3,  2,  5,  1, 41)=(     0.00000011,     0.00000011)
+zora-efg(  3,  2,  6,  1, 42)=(    -0.00000000,    -0.00000000)
 xyz_EFG( 3)=(     1.94263832,     0.00000000,    -0.66140410)
 zora-efg(  3,  3,  1,  1, 43)=(     0.00017411,     0.00017411)
 zora-efg(  3,  3,  2,  1, 44)=(    -0.00015703,    -0.00015703)
 zora-efg(  3,  3,  3,  1, 45)=(    -0.00001709,    -0.00001709)
-zora-efg(  3,  3,  4,  1, 46)=(     0.00000000,     0.00000000)
+zora-efg(  3,  3,  4,  1, 46)=(    -0.00000000,    -0.00000000)
 zora-efg(  3,  3,  5,  1, 47)=(    -0.00016241,    -0.00016241)
 zora-efg(  3,  3,  6,  1, 48)=(    -0.00000000,    -0.00000000)
 xyz_EFG( 4)=(    -0.97131916,     1.68185613,    -0.66140410)
@@ -599,369 +597,369 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
 
 
 
-         Total DFT energy =     -139.912674761470
-      One electron energy =     -266.986816691832
-           Coulomb energy =      106.619786455096
-    Exchange-Corr. energy =      -17.060831722594
+         Total DFT energy =     -139.912635892716
+      One electron energy =     -266.985726676302
+           Coulomb energy =      106.618920747862
+    Exchange-Corr. energy =      -17.060765383261
  Nuclear repulsion energy =       37.417402594906
 
-             COSMO energy =        0.097784602955
+             COSMO energy =        0.097532824078
 
-       Scaling correction =        0.058198607863
+       Scaling correction =        0.058198613689
 
- Numeric. integr. density =       18.000000075620
+ Numeric. integr. density =       18.000000045076
 
-     Total iterative time =     38.0s
+     Total iterative time =     35.1s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -139.906934222107
-                 sol phase energy =      -139.912674761470
- (electrostatic) solvation energy =         0.005740539363 (    3.60 kcal/mol)
+                 gas phase energy =      -139.906934209436
+                 sol phase energy =      -139.912635892716
+ (electrostatic) solvation energy =         0.005701683279 (    3.58 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-2.467017D+01
-              MO Center= -3.4D-08, -3.6D-14,  1.4D+00, r^2= 1.2D-02
+ Vector    1  Occ=2.000000D+00  E=-2.467014D+01
+              MO Center= -1.5D-08,  2.2D-12,  1.4D+00, r^2= 1.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.551585  2 F  s                 15      0.468388  2 F  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.023695D+01
-              MO Center= -3.1D-07,  1.1D-14,  1.8D-04, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.023707D+01
+              MO Center= -1.5D-07,  8.2D-14,  1.8D-04, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.564336  1 C  s                  2      0.462596  1 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.199901D+00
-              MO Center= -2.7D-05, -6.9D-11,  1.2D+00, r^2= 4.2D-01
+ Vector    3  Occ=2.000000D+00  E=-1.199853D+00
+              MO Center= -7.7D-06,  8.1D-10,  1.2D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.578066  2 F  s                 23      0.459337  2 F  s          
-    15     -0.193586  2 F  s                  6      0.138736  1 C  s          
-    14     -0.121498  2 F  s                 22     -0.079461  2 F  pz         
-     9      0.065545  1 C  pz                 2     -0.052465  1 C  s          
-    26     -0.049932  2 F  pz                 5      0.046341  1 C  pz         
-
- Vector    4  Occ=2.000000D+00  E=-7.017449D-01
-              MO Center= -4.4D-04,  3.8D-10,  1.2D-01, r^2= 1.3D+00
+    19      0.578050  2 F  s                 23      0.459310  2 F  s          
+    15     -0.193579  2 F  s                  6      0.138781  1 C  s          
+    14     -0.121494  2 F  s                 22     -0.079500  2 F  pz         
+     9      0.065544  1 C  pz                 2     -0.052480  1 C  s          
+    26     -0.049996  2 F  pz                 5      0.046351  1 C  pz         
+
+ Vector    4  Occ=2.000000D+00  E=-7.018544D-01
+              MO Center= -2.6D-04,  2.7D-10,  1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.467555  1 C  s                 10      0.309719  1 C  s          
-    23     -0.219689  2 F  s                 19     -0.191517  2 F  s          
-     2     -0.166637  1 C  s                 22     -0.129336  2 F  pz         
-     1     -0.105168  1 C  s                 18     -0.091517  2 F  pz         
-    26     -0.090685  2 F  pz                27      0.090674  3 H  s          
-
- Vector    5  Occ=2.000000D+00  E=-4.858508D-01
-              MO Center= -1.7D-02, -2.1D-08,  8.7D-01, r^2= 1.3D+00
+     6      0.467544  1 C  s                 10      0.309960  1 C  s          
+    23     -0.219627  2 F  s                 19     -0.191512  2 F  s          
+     2     -0.166641  1 C  s                 22     -0.129113  2 F  pz         
+     1     -0.105170  1 C  s                 18     -0.091351  2 F  pz         
+    26     -0.090406  2 F  pz                27      0.090736  3 H  s          
+
+ Vector    5  Occ=2.000000D+00  E=-4.858106D-01
+              MO Center= -1.4D-02,  4.2D-07,  8.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.354742  2 F  pz                26      0.328130  2 F  pz         
-    18      0.249051  2 F  pz                 9     -0.243862  1 C  pz         
-     5     -0.155910  1 C  pz                10      0.130569  1 C  s          
-    23      0.115663  2 F  s                 19      0.110237  2 F  s          
-    13     -0.060780  1 C  pz                30      0.058997  4 H  s          
-
- Vector    6  Occ=2.000000D+00  E=-4.848154D-01
-              MO Center= -1.1D-01, -6.0D-07,  5.0D-01, r^2= 1.4D+00
+    22      0.354940  2 F  pz                26      0.328072  2 F  pz         
+    18      0.249170  2 F  pz                 9     -0.244084  1 C  pz         
+     5     -0.155983  1 C  pz                10      0.130291  1 C  s          
+    23      0.116071  2 F  s                 19      0.110509  2 F  s          
+    13     -0.060974  1 C  pz                30      0.058434  4 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-4.848740D-01
+              MO Center=  1.2D-01,  6.2D-06,  5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.274199  2 F  py                 8      0.265996  1 C  py         
-    25      0.246589  2 F  py                17      0.193416  2 F  py         
-    12      0.172289  1 C  py                 4      0.168471  1 C  py         
-    31      0.111883  4 H  s                 34     -0.111884  5 H  s          
-    30      0.106133  4 H  s                 33     -0.106133  5 H  s          
-
- Vector    7  Occ=2.000000D+00  E=-4.848035D-01
-              MO Center=  1.2D-01,  6.2D-07,  5.0D-01, r^2= 1.4D+00
+    20      0.273729  2 F  px                 7      0.265959  1 C  px         
+    24      0.246015  2 F  px                16      0.193065  2 F  px         
+    11      0.172447  1 C  px                 3      0.168437  1 C  px         
+    28      0.131268  3 H  s                 27      0.124730  3 H  s          
+    31     -0.062480  4 H  s                 34     -0.062473  5 H  s          
+
+ Vector    7  Occ=2.000000D+00  E=-4.848547D-01
+              MO Center= -1.1D-01, -6.7D-06,  5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.273925  2 F  px                 7      0.265709  1 C  px         
-    24      0.246279  2 F  px                16      0.193214  2 F  px         
-    11      0.172323  1 C  px                 3      0.168270  1 C  px         
-    28      0.131437  3 H  s                 27      0.125059  3 H  s          
-    31     -0.061894  4 H  s                 34     -0.061893  5 H  s          
-
- Vector    8  Occ=2.000000D+00  E=-3.447971D-01
-              MO Center= -1.3D-01,  2.1D-07,  6.9D-01, r^2= 1.5D+00
+    21      0.273970  2 F  py                 8      0.266149  1 C  py         
+    25      0.246282  2 F  py                17      0.193242  2 F  py         
+    12      0.172445  1 C  py                 4      0.168568  1 C  py         
+    31      0.111980  4 H  s                 34     -0.111984  5 H  s          
+    30      0.106208  4 H  s                 33     -0.106212  5 H  s          
+
+ Vector    8  Occ=2.000000D+00  E=-3.448255D-01
+              MO Center=  1.3D-01,  2.3D-05,  6.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.379546  2 F  py                21      0.354985  2 F  py         
-    17      0.257189  2 F  py                 8     -0.205299  1 C  py         
-    31     -0.194065  4 H  s                 34      0.194065  5 H  s          
-     4     -0.135587  1 C  py                30     -0.112586  4 H  s          
-    33      0.112585  5 H  s                 32     -0.083148  4 H  s          
-
- Vector    9  Occ=2.000000D+00  E=-3.447784D-01
-              MO Center=  1.3D-01, -2.1D-07,  6.9D-01, r^2= 1.5D+00
+    24      0.379806  2 F  px                20      0.355199  2 F  px         
+    16      0.257353  2 F  px                28     -0.223916  3 H  s          
+     7     -0.205039  1 C  px                 3     -0.135423  1 C  px         
+    27     -0.129909  3 H  s                 31      0.111920  4 H  s          
+    34      0.111887  5 H  s                 29     -0.095902  3 H  s          
+
+ Vector    9  Occ=2.000000D+00  E=-3.448128D-01
+              MO Center= -1.3D-01, -2.3D-05,  6.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.379599  2 F  px                20      0.354973  2 F  px         
-    16      0.257189  2 F  px                28     -0.223910  3 H  s          
-     7     -0.205336  1 C  px                 3     -0.135593  1 C  px         
-    27     -0.130019  3 H  s                 31      0.111939  4 H  s          
-    34      0.111939  5 H  s                 29     -0.095847  3 H  s          
-
- Vector   10  Occ=0.000000D+00  E= 6.112620D-02
-              MO Center= -3.3D-03, -8.5D-11, -3.8D-01, r^2= 4.7D+00
+    25      0.379727  2 F  py                21      0.355167  2 F  py         
+    17      0.257324  2 F  py                 8     -0.205097  1 C  py         
+    31     -0.193988  4 H  s                 34      0.194007  5 H  s          
+     4     -0.135467  1 C  py                30     -0.112510  4 H  s          
+    33      0.112521  5 H  s                 32     -0.083062  4 H  s          
+
+ Vector   10  Occ=0.000000D+00  E= 6.099163D-02
+              MO Center=  5.2D-05,  4.0D-09, -3.8D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.815859  1 C  s                 29     -0.909141  3 H  s          
-    32     -0.913521  4 H  s                 35     -0.913521  5 H  s          
-    13     -0.506095  1 C  pz                 6      0.183726  1 C  s          
-    23      0.142814  2 F  s                  9     -0.112045  1 C  pz         
-     5     -0.088862  1 C  pz                 2     -0.083087  1 C  s          
-
- Vector   11  Occ=0.000000D+00  E= 1.006762D-01
-              MO Center= -3.1D-03,  1.7D-10,  4.0D-02, r^2= 2.3D+00
+    10      1.816939  1 C  s                 29     -0.912323  3 H  s          
+    32     -0.912278  4 H  s                 35     -0.912278  5 H  s          
+    13     -0.503968  1 C  pz                 6      0.184007  1 C  s          
+    23      0.141390  2 F  s                  9     -0.111859  1 C  pz         
+     5     -0.088639  1 C  pz                 2     -0.083192  1 C  s          
+
+ Vector   11  Occ=0.000000D+00  E= 1.005590D-01
+              MO Center= -2.4D-03, -9.3D-09,  4.1D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.056540  1 C  pz                23     -0.824307  2 F  s          
-    10      0.820167  1 C  s                 26      0.499165  2 F  pz         
-     9      0.274810  1 C  pz                22      0.211638  2 F  pz         
-     6      0.195161  1 C  s                 32     -0.173605  4 H  s          
-    35     -0.173605  5 H  s                 19     -0.170778  2 F  s          
-
- Vector   12  Occ=0.000000D+00  E= 1.199576D-01
-              MO Center= -7.3D-01,  3.9D-08, -4.8D-01, r^2= 4.3D+00
+    13      1.057856  1 C  pz                23     -0.824422  2 F  s          
+    10      0.815630  1 C  s                 26      0.498879  2 F  pz         
+     9      0.274667  1 C  pz                22      0.211736  2 F  pz         
+     6      0.195004  1 C  s                 19     -0.170708  2 F  s          
+    32     -0.170651  4 H  s                 35     -0.170651  5 H  s          
+
+ Vector   12  Occ=0.000000D+00  E= 1.199159D-01
+              MO Center=  7.3D-01,  8.0D-06, -4.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.718727  4 H  s                 35     -1.718727  5 H  s          
-    12     -1.080178  1 C  py                 8     -0.254147  1 C  py         
-     4     -0.176520  1 C  py                25      0.104877  2 F  py         
-    31      0.053255  4 H  s                 34     -0.053255  5 H  s          
-    30      0.027909  4 H  s                 33     -0.027909  5 H  s          
-
- Vector   13  Occ=0.000000D+00  E= 1.200691D-01
-              MO Center=  7.4D-01, -3.9D-08, -4.8D-01, r^2= 4.3D+00
+    29      1.984424  3 H  s                 11     -1.078278  1 C  px         
+    32     -0.991308  4 H  s                 35     -0.991289  5 H  s          
+     7     -0.254432  1 C  px                 3     -0.176547  1 C  px         
+    24      0.104530  2 F  px                28      0.060121  3 H  s          
+    27      0.032248  3 H  s                 31     -0.030582  4 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 1.199289D-01
+              MO Center= -7.3D-01, -8.0D-06, -4.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.986046  3 H  s                 11     -1.078564  1 C  px         
-    32     -0.989786  4 H  s                 35     -0.989786  5 H  s          
-     7     -0.254349  1 C  px                 3     -0.176529  1 C  px         
-    24      0.104563  2 F  px                28      0.060208  3 H  s          
-    27      0.032308  3 H  s                 31     -0.030713  4 H  s          
-
- Vector   14  Occ=0.000000D+00  E= 3.128971D-01
-              MO Center=  2.2D-01, -4.7D-08,  4.1D-03, r^2= 2.9D+00
+    32      1.718546  4 H  s                 35     -1.718557  5 H  s          
+    12     -1.079908  1 C  py                 8     -0.254253  1 C  py         
+     4     -0.176535  1 C  py                25      0.104844  2 F  py         
+    31      0.053273  4 H  s                 34     -0.053273  5 H  s          
+    30      0.027926  4 H  s                 33     -0.027926  5 H  s          
+
+ Vector   14  Occ=0.000000D+00  E= 3.127475D-01
+              MO Center=  2.2D-01, -1.4D-07,  4.1D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.586374  1 C  py                31     -1.134230  4 H  s          
-    34      1.134230  5 H  s                 25     -0.269593  2 F  py         
-    32      0.178247  4 H  s                 35     -0.178247  5 H  s          
-    21     -0.103182  2 F  py                17     -0.083539  2 F  py         
-    30     -0.076610  4 H  s                 33      0.076610  5 H  s          
-
- Vector   15  Occ=0.000000D+00  E= 3.130020D-01
-              MO Center= -2.2D-01,  4.7D-08,  4.2D-03, r^2= 2.9D+00
+    12      1.586638  1 C  py                31     -1.134220  4 H  s          
+    34      1.134220  5 H  s                 25     -0.269742  2 F  py         
+    32      0.178046  4 H  s                 35     -0.178046  5 H  s          
+    21     -0.103111  2 F  py                17     -0.083526  2 F  py         
+    30     -0.076605  4 H  s                 33      0.076605  5 H  s          
+
+ Vector   15  Occ=0.000000D+00  E= 3.128518D-01
+              MO Center= -2.2D-01,  1.4D-07,  4.2D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.587320  1 C  px                28     -1.309859  3 H  s          
-    31      0.655014  4 H  s                 34      0.655014  5 H  s          
-    24     -0.269676  2 F  px                29      0.204941  3 H  s          
-    20     -0.103187  2 F  px                32     -0.101698  4 H  s          
-    35     -0.101698  5 H  s                 27     -0.088546  3 H  s          
-
- Vector   16  Occ=0.000000D+00  E= 4.318520D-01
-              MO Center=  6.2D-05, -8.2D-11, -1.5D-02, r^2= 2.0D+00
+    11      1.587328  1 C  px                28     -1.310286  3 H  s          
+    31      0.654681  4 H  s                 34      0.654681  5 H  s          
+    24     -0.269795  2 F  px                29      0.204814  3 H  s          
+    20     -0.103138  2 F  px                32     -0.101727  4 H  s          
+    35     -0.101728  5 H  s                 27     -0.088585  3 H  s          
+
+ Vector   16  Occ=0.000000D+00  E= 4.317090D-01
+              MO Center=  1.6D-04, -1.6D-10, -1.5D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.222119  1 C  pz                 9     -0.790668  1 C  pz         
-     6     -0.519571  1 C  s                 28      0.410375  3 H  s          
-    31      0.409708  4 H  s                 34      0.409708  5 H  s          
-    10     -0.369853  1 C  s                 23     -0.312091  2 F  s          
-     5     -0.269842  1 C  pz                22     -0.234882  2 F  pz         
-
- Vector   17  Occ=0.000000D+00  E= 4.830563D-01
-              MO Center= -4.0D-04, -1.9D-11, -1.3D-01, r^2= 2.5D+00
+    13      1.221791  1 C  pz                 9     -0.790161  1 C  pz         
+     6     -0.519245  1 C  s                 28      0.412278  3 H  s          
+    31      0.411392  4 H  s                 34      0.411392  5 H  s          
+    10     -0.374741  1 C  s                 23     -0.311055  2 F  s          
+     5     -0.269716  1 C  pz                22     -0.234910  2 F  pz         
+
+ Vector   17  Occ=0.000000D+00  E= 4.829436D-01
+              MO Center= -6.7D-04,  4.7D-10, -1.2D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.800422  1 C  s                 28     -1.164302  3 H  s          
-    31     -1.165225  4 H  s                 34     -1.165225  5 H  s          
-     9     -0.470932  1 C  pz                23     -0.437605  2 F  s          
-    29      0.257905  3 H  s                 32      0.257619  4 H  s          
-    35      0.257619  5 H  s                  6      0.205466  1 C  s          
-
- Vector   18  Occ=0.000000D+00  E= 5.649313D-01
-              MO Center= -2.6D-01, -1.0D-07, -2.2D-01, r^2= 3.0D+00
+    10      1.799273  1 C  s                 28     -1.163396  3 H  s          
+    31     -1.164679  4 H  s                 34     -1.164679  5 H  s          
+     9     -0.472012  1 C  pz                23     -0.438187  2 F  s          
+    29      0.258567  3 H  s                 32      0.257454  4 H  s          
+    35      0.257454  5 H  s                 13      0.207550  1 C  pz         
+
+ Vector   18  Occ=0.000000D+00  E= 5.648212D-01
+              MO Center=  2.6D-01, -3.6D-07, -2.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.918460  1 C  py                32     -1.676299  4 H  s          
-    35      1.676299  5 H  s                  8     -1.045045  1 C  py         
-    31      0.459389  4 H  s                 34     -0.459389  5 H  s          
-     4     -0.273552  1 C  py                25     -0.131068  2 F  py         
-    30      0.077358  4 H  s                 33     -0.077358  5 H  s          
-
- Vector   19  Occ=0.000000D+00  E= 5.649585D-01
-              MO Center=  2.6D-01,  1.0D-07, -2.2D-01, r^2= 3.0D+00
+    29     -1.935636  3 H  s                 11      1.919149  1 C  px         
+     7     -1.044932  1 C  px                32      0.968012  4 H  s          
+    35      0.968014  5 H  s                 28      0.529525  3 H  s          
+     3     -0.273527  1 C  px                31     -0.265509  4 H  s          
+    34     -0.265510  5 H  s                 24     -0.131195  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E= 5.648396D-01
+              MO Center= -2.6D-01,  3.6D-07, -2.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -1.935367  3 H  s                 11      1.918909  1 C  px         
-     7     -1.044932  1 C  px                32      0.968133  4 H  s          
-    35      0.968133  5 H  s                 28      0.530203  3 H  s          
-     3     -0.273531  1 C  px                31     -0.265038  4 H  s          
-    34     -0.265038  5 H  s                 24     -0.131107  2 F  px         
-
- Vector   20  Occ=0.000000D+00  E= 7.230780D-01
-              MO Center=  2.5D-04, -3.4D-10, -3.1D-01, r^2= 2.9D+00
+    12      1.918485  1 C  py                32     -1.676504  4 H  s          
+    35      1.676503  5 H  s                  8     -1.045012  1 C  py         
+    31      0.459451  4 H  s                 34     -0.459450  5 H  s          
+     4     -0.273547  1 C  py                25     -0.131139  2 F  py         
+    30      0.077361  4 H  s                 33     -0.077361  5 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 7.229256D-01
+              MO Center= -1.3D-04,  4.0D-10, -3.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      5.056733  1 C  s                  6     -2.049974  1 C  s          
-    29     -0.941159  3 H  s                 32     -0.941026  4 H  s          
-    35     -0.941026  5 H  s                 13     -0.581853  1 C  pz         
-    23     -0.489898  2 F  s                 26      0.459565  2 F  pz         
-    28     -0.446322  3 H  s                 31     -0.446481  4 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 1.004992D+00
-              MO Center=  6.1D-05, -2.1D-10,  1.8D+00, r^2= 9.6D-01
+    10      5.057209  1 C  s                  6     -2.050253  1 C  s          
+    29     -0.940630  3 H  s                 32     -0.941364  4 H  s          
+    35     -0.941364  5 H  s                 13     -0.581209  1 C  pz         
+    23     -0.490312  2 F  s                 26      0.459242  2 F  pz         
+    28     -0.446464  3 H  s                 31     -0.446467  4 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.005391D+00
+              MO Center=  6.1D-05,  1.4D-08,  1.8D+00, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.341648  2 F  pz                22     -0.723687  2 F  pz         
-     6      0.605106  1 C  s                 19     -0.424742  2 F  s          
-     9      0.398704  1 C  pz                10     -0.324732  1 C  s          
-    23      0.287746  2 F  s                 18     -0.217022  2 F  pz         
-    13     -0.093321  1 C  pz                15      0.075500  2 F  s          
-
- Vector   22  Occ=0.000000D+00  E= 1.041220D+00
-              MO Center=  4.1D-02, -3.0D-08,  1.4D+00, r^2= 1.4D+00
+    26      1.341781  2 F  pz                22     -0.723612  2 F  pz         
+     6      0.604574  1 C  s                 19     -0.424906  2 F  s          
+     9      0.398750  1 C  pz                10     -0.323137  1 C  s          
+    23      0.287724  2 F  s                 18     -0.217006  2 F  pz         
+    13     -0.093502  1 C  pz                15      0.075527  2 F  s          
+
+ Vector   22  Occ=0.000000D+00  E= 1.041274D+00
+              MO Center=  4.1D-02, -1.7D-06,  1.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.338459  2 F  py                21     -0.784402  2 F  py         
-    12     -0.757948  1 C  py                31      0.296998  4 H  s          
-    34     -0.296998  5 H  s                 17     -0.260806  2 F  py         
-    32      0.120535  4 H  s                 35     -0.120535  5 H  s          
-     8     -0.060668  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 1.041249D+00
-              MO Center= -4.1D-02,  3.0D-08,  1.4D+00, r^2= 1.4D+00
+    25      1.338430  2 F  py                21     -0.784406  2 F  py         
+    12     -0.757685  1 C  py                31      0.296926  4 H  s          
+    34     -0.296919  5 H  s                 17     -0.260811  2 F  py         
+    32      0.120470  4 H  s                 35     -0.120467  5 H  s          
+     8     -0.060724  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 1.041295D+00
+              MO Center= -4.1D-02,  1.6D-06,  1.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.338517  2 F  px                20     -0.784403  2 F  px         
-    11     -0.758270  1 C  px                28      0.342848  3 H  s          
-    16     -0.260803  2 F  px                31     -0.171701  4 H  s          
-    34     -0.171701  5 H  s                 29      0.139252  3 H  s          
-    32     -0.069797  4 H  s                 35     -0.069797  5 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 1.690653D+00
-              MO Center= -5.5D-05,  1.7D-10,  9.9D-01, r^2= 1.3D+00
+    24      1.338494  2 F  px                20     -0.784407  2 F  px         
+    11     -0.758066  1 C  px                28      0.342804  3 H  s          
+    16     -0.260807  2 F  px                31     -0.171626  4 H  s          
+    34     -0.171638  5 H  s                 29      0.139231  3 H  s          
+    32     -0.069740  4 H  s                 35     -0.069745  5 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 1.690687D+00
+              MO Center= -8.9D-05, -3.2D-10,  9.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -3.004433  2 F  s                 10      2.741222  1 C  s          
-    19      1.778511  2 F  s                 26      1.355077  2 F  pz         
-     9      0.658245  1 C  pz                13      0.484337  1 C  pz         
-    28     -0.465844  3 H  s                 31     -0.466155  4 H  s          
-    34     -0.466155  5 H  s                 22     -0.292199  2 F  pz         
-
- Vector   25  Occ=0.000000D+00  E= 2.188916D+00
-              MO Center= -6.2D-03, -1.2D-08, -3.3D-01, r^2= 2.1D+00
+    23     -3.004395  2 F  s                 10      2.741128  1 C  s          
+    19      1.778474  2 F  s                 26      1.355164  2 F  pz         
+     9      0.658298  1 C  pz                13      0.484341  1 C  pz         
+    28     -0.465741  3 H  s                 31     -0.466095  4 H  s          
+    34     -0.466095  5 H  s                 22     -0.292226  2 F  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 2.188771D+00
+              MO Center= -7.3D-04, -1.2D-08, -3.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.464978  4 H  s                 34      1.464978  5 H  s          
-    28      1.453549  3 H  s                 10     -1.299169  1 C  s          
-    30     -0.870081  4 H  s                 33     -0.870081  5 H  s          
-    27     -0.862755  3 H  s                 23      0.464963  2 F  s          
-     9      0.387268  1 C  pz                 5     -0.329509  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 2.205879D+00
-              MO Center= -5.2D-01, -9.7D-07, -3.6D-01, r^2= 1.8D+00
+    28      1.460190  3 H  s                 31      1.461764  4 H  s          
+    34      1.461764  5 H  s                 10     -1.299460  1 C  s          
+    27     -0.867081  3 H  s                 30     -0.867946  4 H  s          
+    33     -0.867946  5 H  s                 23      0.465144  2 F  s          
+     9      0.387182  1 C  pz                 5     -0.329437  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 2.205751D+00
+              MO Center=  5.2D-01, -6.2D-06, -3.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.534180  4 H  s                 34     -1.534182  5 H  s          
-    30     -1.002534  4 H  s                 33      1.002535  5 H  s          
-    32     -0.846230  4 H  s                 35      0.846231  5 H  s          
-     8     -0.703275  1 C  py                 4      0.494737  1 C  py         
-    12      0.115538  1 C  py                25      0.053673  2 F  py         
-
- Vector   27  Occ=0.000000D+00  E= 2.205959D+00
-              MO Center=  5.2D-01,  9.8D-07, -3.6D-01, r^2= 1.8D+00
+    28      1.772052  3 H  s                 27     -1.157959  3 H  s          
+    29     -0.977204  3 H  s                 31     -0.885033  4 H  s          
+    34     -0.885052  5 H  s                  7     -0.703618  1 C  px         
+    30      0.578299  4 H  s                 33      0.578311  5 H  s          
+     3      0.494939  1 C  px                32      0.488253  4 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 2.205764D+00
+              MO Center= -5.2D-01,  6.3D-06, -3.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      1.777421  3 H  s                 27     -1.161130  3 H  s          
-    29     -0.978190  3 H  s                 31     -0.879620  4 H  s          
-    34     -0.879617  5 H  s                  7     -0.703691  1 C  px         
-    30      0.575080  4 H  s                 33      0.575078  5 H  s          
-     3      0.494981  1 C  px                32      0.487294  4 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 2.778574D+00
-              MO Center=  2.0D-05,  1.5D-11, -1.1D-01, r^2= 8.4D-01
+    31      1.534197  4 H  s                 34     -1.534186  5 H  s          
+    30     -1.002542  4 H  s                 33      1.002535  5 H  s          
+    32     -0.846234  4 H  s                 35      0.846228  5 H  s          
+     8     -0.703263  1 C  py                 4      0.494723  1 C  py         
+    12      0.115527  1 C  py                25      0.053677  2 F  py         
+
+ Vector   28  Occ=0.000000D+00  E= 2.778426D+00
+              MO Center=  1.3D-05, -7.0D-11, -1.1D-01, r^2= 8.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.664232  1 C  pz                 5     -1.306738  1 C  pz         
-    10      1.069051  1 C  s                 13     -0.710136  1 C  pz         
-    28     -0.427175  3 H  s                 31     -0.427185  4 H  s          
-    34     -0.427185  5 H  s                 26      0.295545  2 F  pz         
-    27      0.285598  3 H  s                 30      0.285609  4 H  s          
-
- Vector   29  Occ=0.000000D+00  E= 2.839603D+00
-              MO Center=  1.5D-02, -1.6D-08,  5.5D-03, r^2= 9.2D-01
+     9      1.664248  1 C  pz                 5     -1.306757  1 C  pz         
+    10      1.069025  1 C  s                 13     -0.710137  1 C  pz         
+    28     -0.427043  3 H  s                 31     -0.427125  4 H  s          
+    34     -0.427125  5 H  s                 26      0.295553  2 F  pz         
+    27      0.285515  3 H  s                 30      0.285587  4 H  s          
+
+ Vector   29  Occ=0.000000D+00  E= 2.839484D+00
+              MO Center=  1.5D-02, -4.7D-08,  5.5D-03, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.598683  1 C  py                 4     -1.258658  1 C  py         
-    12     -1.100493  1 C  py                30     -0.532423  4 H  s          
-    33      0.532423  5 H  s                 31      0.417903  4 H  s          
-    34     -0.417902  5 H  s                 32      0.364975  4 H  s          
-    35     -0.364975  5 H  s                 25      0.046681  2 F  py         
-
- Vector   30  Occ=0.000000D+00  E= 2.839723D+00
-              MO Center= -1.5D-02,  1.6D-08,  5.4D-03, r^2= 9.2D-01
+     8      1.598692  1 C  py                 4     -1.258663  1 C  py         
+    12     -1.100500  1 C  py                30     -0.532414  4 H  s          
+    33      0.532413  5 H  s                 31      0.417881  4 H  s          
+    34     -0.417881  5 H  s                 32      0.365000  4 H  s          
+    35     -0.364999  5 H  s                 25      0.046678  2 F  py         
+
+ Vector   30  Occ=0.000000D+00  E= 2.839594D+00
+              MO Center= -1.5D-02,  4.6D-08,  5.4D-03, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.598466  1 C  px                 3     -1.258563  1 C  px         
-    11     -1.100572  1 C  px                27     -0.614987  3 H  s          
-    28      0.482961  3 H  s                 29      0.421132  3 H  s          
-    30      0.307549  4 H  s                 33      0.307550  5 H  s          
-    31     -0.241480  4 H  s                 34     -0.241480  5 H  s          
-
- Vector   31  Occ=0.000000D+00  E= 6.079397D+00
-              MO Center=  2.5D-03,  1.7D-08,  1.4D+00, r^2= 3.6D-01
+     7      1.598497  1 C  px                 3     -1.258583  1 C  px         
+    11     -1.100585  1 C  px                27     -0.614924  3 H  s          
+    28      0.482862  3 H  s                 29      0.421199  3 H  s          
+    30      0.307541  4 H  s                 33      0.307543  5 H  s          
+    31     -0.241469  4 H  s                 34     -0.241470  5 H  s          
+
+ Vector   31  Occ=0.000000D+00  E= 6.079455D+00
+              MO Center=  2.5D-03, -2.4D-06,  1.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.413242  2 F  py                17     -1.250846  2 F  py         
-    25     -0.631240  2 F  py                12      0.276595  1 C  py         
-    31     -0.078622  4 H  s                 34      0.078622  5 H  s          
-     8     -0.071290  1 C  py                32     -0.064301  4 H  s          
-    35      0.064301  5 H  s                  4      0.050667  1 C  py         
-
- Vector   32  Occ=0.000000D+00  E= 6.079413D+00
-              MO Center= -2.5D-03, -1.7D-08,  1.4D+00, r^2= 3.6D-01
+    21      1.413243  2 F  py                17     -1.250845  2 F  py         
+    25     -0.631239  2 F  py                12      0.276582  1 C  py         
+    31     -0.078641  4 H  s                 34      0.078596  5 H  s          
+     8     -0.071284  1 C  py                32     -0.064317  4 H  s          
+    35      0.064280  5 H  s                  4      0.050664  1 C  py         
+
+ Vector   32  Occ=0.000000D+00  E= 6.079466D+00
+              MO Center= -2.5D-03,  2.4D-06,  1.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.413249  2 F  px                16     -1.250846  2 F  px         
-    24     -0.631262  2 F  px                11      0.276664  1 C  px         
-    28     -0.090753  3 H  s                 29     -0.074229  3 H  s          
-     7     -0.071292  1 C  px                 3      0.050668  1 C  px         
-    31      0.045483  4 H  s                 34      0.045483  5 H  s          
-
- Vector   33  Occ=0.000000D+00  E= 6.094076D+00
-              MO Center=  1.2D-06, -8.9D-11,  1.4D+00, r^2= 3.7D-01
+    20      1.413249  2 F  px                16     -1.250845  2 F  px         
+    24     -0.631260  2 F  px                11      0.276652  1 C  px         
+    28     -0.090749  3 H  s                 29     -0.074231  3 H  s          
+     7     -0.071286  1 C  px                 3      0.050665  1 C  px         
+    31      0.045443  4 H  s                 34      0.045520  5 H  s          
+
+ Vector   33  Occ=0.000000D+00  E= 6.094196D+00
+              MO Center=  7.0D-06, -1.9D-08,  1.4D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.446466  2 F  pz                18     -1.256546  2 F  pz         
-    26     -0.715166  2 F  pz                23      0.341265  2 F  s          
-    10     -0.319244  1 C  s                 13     -0.179082  1 C  pz         
-    19     -0.158069  2 F  s                  9      0.085752  1 C  pz         
-     5     -0.075773  1 C  pz                29      0.029679  3 H  s          
-
- Vector   34  Occ=0.000000D+00  E= 2.324242D+01
-              MO Center= -3.0D-06, -3.8D-13, -1.3D-03, r^2= 9.6D-02
+    22      1.446481  2 F  pz                18     -1.256542  2 F  pz         
+    26     -0.715209  2 F  pz                23      0.341294  2 F  s          
+    10     -0.319291  1 C  s                 13     -0.179082  1 C  pz         
+    19     -0.158073  2 F  s                  9      0.085726  1 C  pz         
+     5     -0.075765  1 C  pz                29      0.029671  3 H  s          
+
+ Vector   34  Occ=0.000000D+00  E= 2.324230D+01
+              MO Center= -3.2D-06, -6.4D-13, -1.3D-03, r^2= 9.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2     -2.173599  1 C  s                  1      2.025540  1 C  s          
-    10     -0.503934  1 C  s                  6      0.469360  1 C  s          
-    29      0.100492  3 H  s                 32      0.100541  4 H  s          
-    35      0.100541  5 H  s                 13      0.047460  1 C  pz         
-    26      0.028736  2 F  pz         
+    10     -0.503932  1 C  s                  6      0.469360  1 C  s          
+    29      0.100491  3 H  s                 32      0.100541  4 H  s          
+    35      0.100541  5 H  s                 13      0.047458  1 C  pz         
+    26      0.028737  2 F  pz         
 
- Vector   35  Occ=0.000000D+00  E= 6.624407D+01
-              MO Center= -1.9D-07,  2.7D-14,  1.4D+00, r^2= 2.7D-02
+ Vector   35  Occ=0.000000D+00  E= 6.624411D+01
+              MO Center= -2.0D-07, -8.4D-13,  1.4D+00, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15     -2.395490  2 F  s                 14      2.324781  2 F  s          
-    23     -0.236877  2 F  s                 19      0.210861  2 F  s          
+    23     -0.236876  2 F  s                 19      0.210861  2 F  s          
     10      0.167930  1 C  s                 26      0.072734  2 F  pz         
     13      0.049087  1 C  pz                28     -0.033286  3 H  s          
     31     -0.033301  4 H  s                 34     -0.033301  5 H  s          
@@ -984,16 +982,16 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -9.000000     -9.000000     18.000000
 
-     1   1 0 0      0.000674      0.000337      0.000337      0.000000
+     1   1 0 0     -0.000052     -0.000026     -0.000026      0.000000
      1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 0 1     -0.989247    -11.263227    -11.263227     21.537207
+     1   0 0 1     -0.987616    -11.262411    -11.262411     21.537207
 
-     2   2 0 0     -8.694796     -7.177781     -7.177781      5.660765
+     2   2 0 0     -8.695674     -7.178220     -7.178220      5.660765
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1     -0.000944     -0.000472     -0.000472      0.000000
-     2   0 2 0     -8.696115     -7.176697     -7.176697      5.657280
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2    -11.621991    -37.203688    -37.203688     62.785385
+     2   1 0 1     -0.000573     -0.000287     -0.000287      0.000000
+     2   0 2 0     -8.695769     -7.176525     -7.176525      5.657280
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2    -11.619014    -37.202200    -37.202200     62.785385
 
 
                    ZORA EFG-Z4
@@ -1016,16 +1014,16 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        0.307643       0.307628      -0.615271      -0.000000      -0.000090       0.000000
+        0.307083       0.307597      -0.614680      -0.000000       0.000068      -0.000000
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.615271       0.307643       0.307628                       0.000024
+       -0.614680       0.307597       0.307083                       0.000837
 
-        0.000098       1.000000       0.000001
-       -0.000000      -0.000001       1.000000
-        1.000000      -0.000098       0.000000
+       -0.000073      -0.000001       1.000000
+        0.000000       1.000000       0.000001
+        1.000000      -0.000000       0.000073
   
 
  ------------------------------------------------------------
@@ -1037,16 +1035,16 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        1.655729       1.655202      -3.310932       0.000000      -0.000467      -0.000000
+        1.656216       1.655992      -3.312208      -0.000000      -0.000315       0.000000
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -3.310932       1.655729       1.655202                       0.000159
+       -3.312208       1.656216       1.655992                       0.000067
 
-        0.000094       1.000000      -0.000000
-        0.000000       0.000000       1.000000
-        1.000000      -0.000094      -0.000000
+        0.000063       1.000000       0.000013
+       -0.000000      -0.000013       1.000000
+        1.000000      -0.000063       0.000000
   
 
  ------------------------------------------------------------
@@ -1058,16 +1056,16 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-       -0.263669       0.168929       0.094740       0.000000       0.140725      -0.000000
+       -0.263620       0.168837       0.094783       0.000000       0.140710       0.000000
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.312320       0.168929       0.143391                       0.081770
+       -0.312262       0.168837       0.143425                       0.081382
 
-        0.945115       0.000000       0.326737
+        0.945122       0.000000       0.326717
        -0.000000       1.000000      -0.000000
-       -0.326737       0.000000       0.945115
+       -0.326717       0.000000       0.945122
   
 
  ------------------------------------------------------------
@@ -1079,16 +1077,16 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        0.061144      -0.155444       0.094300       0.187812      -0.070544       0.122080
+        0.061045      -0.155447       0.094402       0.187667      -0.070547       0.122062
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.312782       0.169647       0.143135                       0.084761
+       -0.312675       0.169447       0.143229                       0.083850
 
-       -0.472699       0.865962      -0.163296
-        0.818194       0.500110       0.283635
-       -0.327283      -0.000466       0.944926
+       -0.472659       0.866117      -0.162589
+        0.818227       0.499840       0.284015
+       -0.327259      -0.001207       0.944934
   
 
  ------------------------------------------------------------
@@ -1100,16 +1098,16 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        0.061144      -0.155444       0.094300      -0.187812      -0.070544      -0.122080
+        0.061045      -0.155447       0.094402      -0.187667      -0.070547      -0.122062
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.312782       0.169647       0.143135                       0.084761
+       -0.312675       0.169447       0.143229                       0.083850
 
-        0.472699       0.865962      -0.163296
-        0.818194      -0.500110      -0.283635
-        0.327283      -0.000466       0.944926
+        0.472659       0.866117      -0.162589
+        0.818227      -0.499840      -0.284015
+        0.327259      -0.001207       0.944934
   
 
           --------------------------
@@ -1135,16 +1133,16 @@ Atom(  5,  5)=(    -0.97131916,    -1.68185613,    -0.66140410)
 ====> Electronic contribution to EFG in molecular frame (a.u.)
                      XX            YY            ZZ            XY            XZ            YZ
                 ----------------------------------------------------------------------------------
-  ANALYT(C )=(  -0.07798354,  -0.07798309,   0.15596663,  -0.00000000,   0.00009848,   0.00000000)
-  NUMERI(C )=(  -0.07798341,  -0.07798296,   0.15596637,  -0.00000000,   0.00009845,   0.00000000)
-  ANALYT(F )=(   1.28677444,   1.28626024,  -2.57303467,   0.00000000,  -0.00044610,  -0.00000000)
-  NUMERI(F )=(   1.28677449,   1.28626029,  -2.57303478,   0.00000000,  -0.00044610,  -0.00000000)
-  ANALYT(H )=(   0.93703344,  -0.70158612,  -0.23544732,   0.00000000,  -0.71004508,  -0.00000000)
-  NUMERI(H )=(   0.93703350,  -0.70158616,  -0.23544735,   0.00000000,  -0.71004510,  -0.00000000)
-  ANALYT(H )=(  -0.29184618,   0.52731212,  -0.23546594,  -0.70981153,   0.35524704,  -0.61510329)
-  NUMERI(H )=(  -0.29184619,   0.52731216,  -0.23546596,  -0.70981157,   0.35524704,  -0.61510331)
-  ANALYT(H )=(  -0.29184618,   0.52731212,  -0.23546594,   0.70981153,   0.35524704,   0.61510329)
-  NUMERI(H )=(  -0.29184619,   0.52731216,  -0.23546596,   0.70981157,   0.35524704,   0.61510331)
+  ANALYT(C )=(  -0.07852593,  -0.07803385,   0.15655978,  -0.00000000,   0.00025524,  -0.00000000)
+  NUMERI(C )=(  -0.07852580,  -0.07803372,   0.15655952,  -0.00000000,   0.00025521,  -0.00000000)
+  ANALYT(F )=(   1.28734014,   1.28711077,  -2.57445091,  -0.00000000,  -0.00031209,   0.00000003)
+  NUMERI(F )=(   1.28734020,   1.28711082,  -2.57445102,  -0.00000000,  -0.00031209,   0.00000003)
+  ANALYT(H )=(   0.93698581,  -0.70155644,  -0.23542937,   0.00000000,  -0.70997937,   0.00000000)
+  NUMERI(H )=(   0.93698587,  -0.70155647,  -0.23542940,   0.00000000,  -0.70997939,   0.00000000)
+  ANALYT(H )=(  -0.29184378,   0.52732116,  -0.23547737,  -0.70983224,   0.35523585,  -0.61506599)
+  NUMERI(H )=(  -0.29184380,   0.52732119,  -0.23547740,  -0.70983228,   0.35523586,  -0.61506601)
+  ANALYT(H )=(  -0.29184378,   0.52732116,  -0.23547737,   0.70983224,   0.35523585,   0.61506599)
+  NUMERI(H )=(  -0.29184380,   0.52732119,  -0.23547740,   0.70983228,   0.35523586,   0.61506601)
 Atom(  1,  1)=(     0.00000000,     0.00000000,     0.00000000)
 Atom(  2,  2)=(     0.00000000,     0.00000000,     2.61349104)
 Atom(  3,  3)=(     1.94263832,     0.00000000,    -0.66140410)
@@ -1153,21 +1151,21 @@ Atom(  5,  5)=(    -0.97131916,    -1.68185613,    -0.66140410)
 ====> Electronic contribution to EFG in molecular frame (a.u.)
                      XX            YY            ZZ            XY            XZ            YZ
                 ----------------------------------------------------------------------------------
-EFG-elec(C )=(  -0.07786013,  -0.07785962,   0.15571975,  -0.00000000,   0.00009707,   0.00000000)
-EFG-rhoS(C )=(  -0.00018339,  -0.00018340,   0.00036679,   0.00000000,   0.00000001,  -0.00000000)
-EFG-tot (C )=(  -0.07804352,  -0.07804302,   0.15608654,  -0.00000000,   0.00009707,   0.00000000)
-EFG-elec(F )=(   1.28676804,   1.28625445,  -2.57302249,   0.00000000,  -0.00043791,  -0.00000000)
-EFG-rhoS(F )=(  -0.00061798,  -0.00061780,   0.00123578,  -0.00000000,   0.00000016,   0.00000000)
-EFG-tot (F )=(   1.28615006,   1.28563665,  -2.57178671,   0.00000000,  -0.00043775,  -0.00000000)
-EFG-elec(H )=(   0.93684463,  -0.70142561,  -0.23541903,   0.00000000,  -0.70988029,  -0.00000000)
-EFG-rhoS(H )=(   0.00017411,  -0.00015703,  -0.00001709,   0.00000000,  -0.00016241,  -0.00000000)
-EFG-tot (H )=(   0.93701875,  -0.70158263,  -0.23543611,   0.00000000,  -0.71004270,  -0.00000000)
-EFG-elec(H )=(  -0.29177295,   0.52721045,  -0.23543750,  -0.70966013,   0.35516460,  -0.61496057)
+EFG-elec(C )=(  -0.07840241,  -0.07791034,   0.15631275,  -0.00000000,   0.00025406,  -0.00000000)
+EFG-rhoS(C )=(  -0.00018332,  -0.00018340,   0.00036672,   0.00000000,  -0.00000001,   0.00000000)
+EFG-tot (C )=(  -0.07858573,  -0.07809374,   0.15667947,  -0.00000000,   0.00025404,  -0.00000000)
+EFG-elec(F )=(   1.28733387,   1.28710495,  -2.57443882,  -0.00000000,  -0.00030534,   0.00000003)
+EFG-rhoS(F )=(  -0.00061818,  -0.00061810,   0.00123627,   0.00000000,   0.00000011,  -0.00000000)
+EFG-tot (F )=(   1.28671570,   1.28648685,  -2.57320255,  -0.00000000,  -0.00030523,   0.00000003)
+EFG-elec(H )=(   0.93679699,  -0.70139592,  -0.23540107,   0.00000000,  -0.70981460,   0.00000000)
+EFG-rhoS(H )=(   0.00017411,  -0.00015703,  -0.00001709,  -0.00000000,  -0.00016241,  -0.00000000)
+EFG-tot (H )=(   0.93697110,  -0.70155295,  -0.23541815,   0.00000000,  -0.70997701,   0.00000000)
+EFG-elec(H )=(  -0.29177057,   0.52721951,  -0.23544894,  -0.70968085,   0.35515342,  -0.61492328)
 EFG-rhoS(H )=(  -0.00007424,   0.00009134,  -0.00001710,  -0.00014348,   0.00008127,  -0.00014071)
-EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,  -0.70980361,   0.35524587,  -0.61510128)
-EFG-elec(H )=(  -0.29177295,   0.52721045,  -0.23543750,   0.70966013,   0.35516460,   0.61496057)
+EFG-tot (H )=(  -0.29184481,   0.52731085,  -0.23546604,  -0.70982433,   0.35523469,  -0.61506399)
+EFG-elec(H )=(  -0.29177057,   0.52721951,  -0.23544894,   0.70968085,   0.35515342,   0.61492328)
 EFG-rhoS(H )=(  -0.00007424,   0.00009134,  -0.00001710,   0.00014348,   0.00008127,   0.00014071)
-EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524587,   0.61510128)
+EFG-tot (H )=(  -0.29184481,   0.52731085,  -0.23546604,   0.70982433,   0.35523469,   0.61506399)
 
  ------------------------------------------------------------
    Atom      X         Y         Z
@@ -1178,16 +1176,16 @@ EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        0.307583       0.307568      -0.615151      -0.000000      -0.000092       0.000000
+        0.307023       0.307537      -0.614560      -0.000000       0.000066      -0.000000
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.615151       0.307583       0.307568                       0.000023
+       -0.614560       0.307537       0.307023                       0.000837
 
-        0.000099       1.000000       0.000001
-       -0.000000      -0.000001       1.000000
-        1.000000      -0.000099       0.000000
+       -0.000072      -0.000001       1.000000
+        0.000000       1.000000       0.000001
+        1.000000      -0.000000       0.000072
   
 
  ------------------------------------------------------------
@@ -1199,16 +1197,16 @@ EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        1.655105       1.654579      -3.309684       0.000000      -0.000459      -0.000000
+        1.655591       1.655369      -3.310960      -0.000000      -0.000308       0.000000
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -3.309684       1.655105       1.654579                       0.000159
+       -3.310960       1.655591       1.655369                       0.000067
 
-        0.000092       1.000000      -0.000000
-        0.000000       0.000000       1.000000
-        1.000000      -0.000092      -0.000000
+        0.000062       1.000000       0.000013
+       -0.000000      -0.000013       1.000000
+        1.000000      -0.000062       0.000000
   
 
  ------------------------------------------------------------
@@ -1220,16 +1218,16 @@ EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-       -0.263684       0.168933       0.094752       0.000000       0.140728      -0.000000
+       -0.263635       0.168841       0.094794       0.000000       0.140713       0.000000
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.312333       0.168933       0.143401                       0.081746
+       -0.312275       0.168841       0.143435                       0.081358
 
-        0.945120       0.000000       0.326724
+        0.945127       0.000000       0.326704
        -0.000000       1.000000      -0.000000
-       -0.326724       0.000000       0.945120
+       -0.326704       0.000000       0.945127
   
 
  ------------------------------------------------------------
@@ -1241,16 +1239,16 @@ EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        0.061143      -0.155454       0.094311       0.187820      -0.070545       0.122082
+        0.061043      -0.155457       0.094414       0.187675      -0.070549       0.122064
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.312796       0.169650       0.143145                       0.084736
+       -0.312689       0.169450       0.143239                       0.083826
 
-       -0.472701       0.865962      -0.163289
-        0.818198       0.500109       0.283624
-       -0.327270      -0.000467       0.944931
+       -0.472661       0.866117      -0.162581
+        0.818231       0.499839       0.284005
+       -0.327246      -0.001209       0.944938
   
 
  ------------------------------------------------------------
@@ -1262,19 +1260,19 @@ EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        0.061143      -0.155454       0.094311      -0.187820      -0.070545      -0.122082
+        0.061043      -0.155457       0.094414      -0.187675      -0.070549      -0.122064
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.312796       0.169650       0.143145                       0.084736
+       -0.312689       0.169450       0.143239                       0.083826
 
-        0.472701       0.865962      -0.163289
-        0.818198      -0.500109      -0.283624
-        0.327270      -0.000467       0.944931
+        0.472661       0.866117      -0.162581
+        0.818231      -0.499839      -0.284005
+        0.327246      -0.001209       0.944938
   
 
- Task  times  cpu:       39.1s     wall:       39.1s
+ Task  times  cpu:       36.4s     wall:       36.4s
 
 
                                 NWChem Input Module
@@ -1291,11 +1289,11 @@ EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  550      550     8.41e+05 1216     5.21e+04    0        0     1800     
-number of processes/call 1.00e+00 1.59e+00 1.01e+00 0.00e+00 0.00e+00
-bytes total:             3.57e+07 2.88e+06 2.11e+07 0.00e+00 0.00e+00 1.44e+04
-bytes remote:            7.89e+06 7.32e+05 9.86e+05 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 249768 bytes
+calls:  392      392     5.88e+05 1230     3.74e+04    0        0      986     
+number of processes/call 7.25e+12 4.06e+15 4.58e+04 0.00e+00 0.00e+00
+bytes total:             2.53e+07 2.44e+06 1.63e+07 0.00e+00 0.00e+00 7.89e+03
+bytes remote:            8.05e+06 7.35e+05 9.58e+06 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 246392 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@@ -1305,9 +1303,9 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        29	       108
+	maximum number of blocks	        29	       110
 	current total bytes		         0	         0
-	maximum total bytes		   1792784	  22531448
+	maximum total bytes		   1792800	  22531496
 	maximum total K-bytes		      1793	     22532
 	maximum total M-bytes		         2	        23
 
@@ -1317,33 +1315,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
-       M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
-      R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
-      R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
-            J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:       39.1s     wall:       39.2s
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       36.5s     wall:       36.5s
diff --git a/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.out b/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.out
index b2a68ea04c4..2c575639200 100644
--- a/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.out
+++ b/QA/tests/ch3f_cosmo_efg_2/ch3f_cosmo_efg_2.out
@@ -1,4 +1,4 @@
- argument  1 = ch3f_cosmo_efg_2.nw
+ argument  1 = ./ch3f_cosmo_efg_2.nw
 
 
 
@@ -48,15 +48,15 @@ task dft property
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2017
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -81,16 +81,17 @@ task dft property
            Job information
            ---------------
 
-    hostname        = kohn
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Sep 20 11:25:17 2017
-
-    compiled        = Wed_Sep_20_10:10:43_2017
-    source          = /home/niri/nwchem/nwchem-6.8
-    nwchem branch   = 6.8
-    nwchem revision = 29444
-    ga revision     = N/A
-    input           = ch3f_cosmo_efg_2.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 13:56:54 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./ch3f_cosmo_efg_2.nw
     prefix          = ch3f_cosmo_efg_2.
     data base       = ./ch3f_cosmo_efg_2.db
     status          = startup
@@ -206,9 +207,6 @@ task dft property
 
 
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-6.8/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -338,19 +336,6 @@ task dft property
  dielectric constant -eps-     =  78.00
  screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -374,6 +359,19 @@ task dft property
  molecular surface =     65.836 angstrom**2
  molecular volume  =     37.565 angstrom**3
  G(cav/disp)       =      1.189 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -392,7 +390,7 @@ task dft property
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           This is a Direct SCF calculation.
           AO basis - number of functions:    35
                      number of shells:    23
@@ -435,7 +433,7 @@ task dft property
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -457,19 +455,6 @@ task dft property
 
  Read atomic ZORA corrections from ./ch3f_cosmo_efg_2.zora_sf
 
- dft_zora_read: failed to open./ch3f_cosmo_efg_2.zora_sf
-       Generating atomic ZORA corrections
-       ----------------------------------
-
- In dft_scf:: zora:Knucl= F
-
- Grid_pts file          = ./ch3f_cosmo_efg_2.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     18        Max. recs in file   =    766018
-
-
- Wrote atomic ZORA corrections to ./ch3f_cosmo_efg_2.zora_sf
-
 
       Superposition of Atomic Density Guess
       -------------------------------------
@@ -485,39 +470,44 @@ task dft property
  HOMO         =      -0.441631
  LUMO         =       0.112239
 
-   Time after variat. SCF:      1.1
-   Time prior to 1st pass:      1.1
+   Time after variat. SCF:      0.1
+   Time prior to 1st pass:      0.1
+
+ Grid_pts file          = ./ch3f_cosmo_efg_2.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     18        Max. recs in file   =    640537
+
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.88            12883596
-          Stack Space remaining (MW):       13.10            13104356
+           Heap Space remaining (MW):       12.88            12883620
+          Stack Space remaining (MW):       13.11            13106836
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -139.8592345269 -1.77D+02  1.76D-02  7.94D-01     1.3
- d= 0,ls=0.0,diis     2   -139.8497369661  9.50D-03  1.16D-02  6.49D-01     1.4
- d= 0,ls=0.0,diis     3   -139.8988987534 -4.92D-02  2.85D-03  1.15D-01     1.5
- d= 0,ls=0.0,diis     4   -139.9067388547 -7.84D-03  6.50D-04  1.77D-03     1.7
- d= 0,ls=0.0,diis     5   -139.9069238304 -1.85D-04  1.50D-04  1.02D-04     1.8
+ d= 0,ls=0.0,diis     1   -139.8592345376 -1.77D+02  1.76D-02  7.94D-01     0.4
+ d= 0,ls=0.0,diis     2   -139.8497369513  9.50D-03  1.16D-02  6.49D-01     0.5
+ d= 0,ls=0.0,diis     3   -139.8988987633 -4.92D-02  2.85D-03  1.15D-01     0.7
+ d= 0,ls=0.0,diis     4   -139.9067388549 -7.84D-03  6.50D-04  1.77D-03     0.9
+ d= 0,ls=0.0,diis     5   -139.9069238305 -1.85D-04  1.50D-04  1.02D-04     1.1
   Resetting Diis
- d= 0,ls=0.0,diis     6   -139.9069341996 -1.04D-05  7.87D-06  2.25D-07     2.0
- d= 0,ls=0.0,diis     7   -139.9069342223 -2.27D-08  5.74D-07  3.91D-10     2.1
+ d= 0,ls=0.0,diis     6   -139.9069341996 -1.04D-05  7.87D-06  2.25D-07     1.3
+ d= 0,ls=0.0,diis     7   -139.9069342223 -2.27D-08  5.73D-07  3.91D-10     1.5
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.88            12883236
-          Stack Space remaining (MW):       13.10            13104356
+           Heap Space remaining (MW):       12.88            12883260
+          Stack Space remaining (MW):       13.11            13106836
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -139.9119815770 -5.05D-03  2.70D-03  2.09D-03     2.3
- d= 0,ls=0.0,diis     2   -139.9125511603 -5.70D-04  5.08D-04  1.66D-03     2.4
- d= 0,ls=0.0,diis     3   -139.9126595453 -1.08D-04  1.58D-04  2.42D-04     2.6
- d= 0,ls=0.0,diis     4   -139.9126741418 -1.46D-05  4.64D-05  5.04D-06     2.8
- d= 0,ls=0.0,diis     5   -139.9126745608 -4.19D-07  1.60D-05  1.70D-06     2.9
- d= 0,ls=0.0,diis     6   -139.9126747615 -2.01D-07  7.01D-07  1.29D-09     3.1
- d= 0,ls=0.0,diis     7   -139.9126747617 -1.73D-10  5.09D-08  5.14D-12     3.3
+ d= 0,ls=0.0,diis     1   -139.9119572663 -5.02D-03  2.68D-03  2.05D-03     1.7
+ d= 0,ls=0.0,diis     2   -139.9125147247 -5.57D-04  5.03D-04  1.62D-03     1.8
+ d= 0,ls=0.0,diis     3   -139.9126210316 -1.06D-04  1.56D-04  2.37D-04     2.0
+ d= 0,ls=0.0,diis     4   -139.9126352923 -1.43D-05  4.61D-05  4.98D-06     2.1
+ d= 0,ls=0.0,diis     5   -139.9126357089 -4.17D-07  1.58D-05  1.67D-06     2.3
+ d= 0,ls=0.0,diis     6   -139.9126359057 -1.97D-07  6.94D-07  1.25D-09     2.5
+ d= 0,ls=0.0,diis     7   -139.9126359059 -1.67D-10  4.97D-08  5.04D-12     2.7
 
       Commencing ZORA Property Calculations
       -------------------------------------
@@ -525,53 +515,53 @@ task dft property
 (nogshift,skip_gshiftAOev,done_Fji)=( 1,F,F)
  ==> nlist=                    5
 xyz_EFG( 1)=(     1.88972599,     5.66917797,     9.44862994)
-zora-efg(  4,  1,  1,  1,  1)=(    -0.07798352,    -0.07798352)
-zora-efg(  4,  1,  2,  1,  2)=(    -0.07798300,    -0.07798300)
-zora-efg(  4,  1,  3,  1,  3)=(     0.15596652,     0.15596652)
-zora-efg(  4,  1,  4,  1,  4)=(     0.00000000,     0.00000000)
-zora-efg(  4,  1,  5,  1,  5)=(     0.00009845,     0.00009845)
+zora-efg(  4,  1,  1,  1,  1)=(    -0.07852590,    -0.07852590)
+zora-efg(  4,  1,  2,  1,  2)=(    -0.07803376,    -0.07803376)
+zora-efg(  4,  1,  3,  1,  3)=(     0.15655966,     0.15655966)
+zora-efg(  4,  1,  4,  1,  4)=(    -0.00000000,    -0.00000000)
+zora-efg(  4,  1,  5,  1,  5)=(     0.00025521,     0.00025521)
 zora-efg(  4,  1,  6,  1,  6)=(     0.00000000,     0.00000000)
 xyz_EFG( 2)=(     1.88972599,     5.66917797,    12.06212099)
-zora-efg(  4,  2,  1,  1,  7)=(     1.28677416,     1.28677416)
-zora-efg(  4,  2,  2,  1,  8)=(     1.28626110,     1.28626110)
-zora-efg(  4,  2,  3,  1,  9)=(    -2.57303526,    -2.57303526)
+zora-efg(  4,  2,  1,  1,  7)=(     1.28733985,     1.28733985)
+zora-efg(  4,  2,  2,  1,  8)=(     1.28711161,     1.28711161)
+zora-efg(  4,  2,  3,  1,  9)=(    -2.57445146,    -2.57445146)
 zora-efg(  4,  2,  4,  1, 10)=(     0.00000000,     0.00000000)
-zora-efg(  4,  2,  5,  1, 11)=(    -0.00044610,    -0.00044610)
+zora-efg(  4,  2,  5,  1, 11)=(    -0.00031212,    -0.00031212)
 zora-efg(  4,  2,  6,  1, 12)=(    -0.00000000,    -0.00000000)
 xyz_EFG( 3)=(     3.83236430,     5.66917797,     8.78722585)
-zora-efg(  4,  3,  1,  1, 13)=(     0.93703350,     0.93703350)
-zora-efg(  4,  3,  2,  1, 14)=(    -0.70158616,    -0.70158616)
-zora-efg(  4,  3,  3,  1, 15)=(    -0.23544735,    -0.23544735)
+zora-efg(  4,  3,  1,  1, 13)=(     0.93698587,     0.93698587)
+zora-efg(  4,  3,  2,  1, 14)=(    -0.70155647,    -0.70155647)
+zora-efg(  4,  3,  3,  1, 15)=(    -0.23542940,    -0.23542940)
 zora-efg(  4,  3,  4,  1, 16)=(     0.00000000,     0.00000000)
-zora-efg(  4,  3,  5,  1, 17)=(    -0.71004510,    -0.71004510)
+zora-efg(  4,  3,  5,  1, 17)=(    -0.70997939,    -0.70997939)
 zora-efg(  4,  3,  6,  1, 18)=(    -0.00000000,    -0.00000000)
 xyz_EFG( 4)=(     0.91840683,     7.35103410,     8.78722585)
-zora-efg(  4,  4,  1,  1, 19)=(    -0.29184619,    -0.29184619)
-zora-efg(  4,  4,  2,  1, 20)=(     0.52731216,     0.52731216)
-zora-efg(  4,  4,  3,  1, 21)=(    -0.23546596,    -0.23546596)
-zora-efg(  4,  4,  4,  1, 22)=(    -0.70981157,    -0.70981157)
-zora-efg(  4,  4,  5,  1, 23)=(     0.35524704,     0.35524704)
-zora-efg(  4,  4,  6,  1, 24)=(    -0.61510331,    -0.61510331)
+zora-efg(  4,  4,  1,  1, 19)=(    -0.29184380,    -0.29184380)
+zora-efg(  4,  4,  2,  1, 20)=(     0.52732119,     0.52732119)
+zora-efg(  4,  4,  3,  1, 21)=(    -0.23547740,    -0.23547740)
+zora-efg(  4,  4,  4,  1, 22)=(    -0.70983228,    -0.70983228)
+zora-efg(  4,  4,  5,  1, 23)=(     0.35523586,     0.35523586)
+zora-efg(  4,  4,  6,  1, 24)=(    -0.61506601,    -0.61506601)
 xyz_EFG( 5)=(     0.91840683,     3.98732184,     8.78722585)
-zora-efg(  4,  5,  1,  1, 25)=(    -0.29184619,    -0.29184619)
-zora-efg(  4,  5,  2,  1, 26)=(     0.52731216,     0.52731216)
-zora-efg(  4,  5,  3,  1, 27)=(    -0.23546596,    -0.23546596)
-zora-efg(  4,  5,  4,  1, 28)=(     0.70981157,     0.70981157)
-zora-efg(  4,  5,  5,  1, 29)=(     0.35524704,     0.35524704)
-zora-efg(  4,  5,  6,  1, 30)=(     0.61510331,     0.61510331)
+zora-efg(  4,  5,  1,  1, 25)=(    -0.29184380,    -0.29184380)
+zora-efg(  4,  5,  2,  1, 26)=(     0.52732119,     0.52732119)
+zora-efg(  4,  5,  3,  1, 27)=(    -0.23547740,    -0.23547740)
+zora-efg(  4,  5,  4,  1, 28)=(     0.70983228,     0.70983228)
+zora-efg(  4,  5,  5,  1, 29)=(     0.35523586,     0.35523586)
+zora-efg(  4,  5,  6,  1, 30)=(     0.61506601,     0.61506601)
 xyz_EFG( 1)=(     1.88972599,     5.66917797,     9.44862994)
-zora-efg(  3,  1,  1,  1, 31)=(    -0.00018339,    -0.00018339)
+zora-efg(  3,  1,  1,  1, 31)=(    -0.00018332,    -0.00018332)
 zora-efg(  3,  1,  2,  1, 32)=(    -0.00018340,    -0.00018340)
-zora-efg(  3,  1,  3,  1, 33)=(     0.00036679,     0.00036679)
-zora-efg(  3,  1,  4,  1, 34)=(    -0.00000000,    -0.00000000)
-zora-efg(  3,  1,  5,  1, 35)=(     0.00000001,     0.00000001)
+zora-efg(  3,  1,  3,  1, 33)=(     0.00036672,     0.00036672)
+zora-efg(  3,  1,  4,  1, 34)=(     0.00000000,     0.00000000)
+zora-efg(  3,  1,  5,  1, 35)=(    -0.00000001,    -0.00000001)
 zora-efg(  3,  1,  6,  1, 36)=(    -0.00000000,    -0.00000000)
 xyz_EFG( 2)=(     1.88972599,     5.66917797,    12.06212099)
-zora-efg(  3,  2,  1,  1, 37)=(    -0.00061798,    -0.00061798)
-zora-efg(  3,  2,  2,  1, 38)=(    -0.00061780,    -0.00061780)
-zora-efg(  3,  2,  3,  1, 39)=(     0.00123578,     0.00123578)
+zora-efg(  3,  2,  1,  1, 37)=(    -0.00061818,    -0.00061818)
+zora-efg(  3,  2,  2,  1, 38)=(    -0.00061810,    -0.00061810)
+zora-efg(  3,  2,  3,  1, 39)=(     0.00123627,     0.00123627)
 zora-efg(  3,  2,  4,  1, 40)=(    -0.00000000,    -0.00000000)
-zora-efg(  3,  2,  5,  1, 41)=(     0.00000016,     0.00000016)
+zora-efg(  3,  2,  5,  1, 41)=(     0.00000011,     0.00000011)
 zora-efg(  3,  2,  6,  1, 42)=(     0.00000000,     0.00000000)
 xyz_EFG( 3)=(     3.83236430,     5.66917797,     8.78722585)
 zora-efg(  3,  3,  1,  1, 43)=(     0.00017411,     0.00017411)
@@ -599,369 +589,369 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
 
 
 
-         Total DFT energy =     -139.912674761659
-      One electron energy =     -266.986816691646
-           Coulomb energy =      106.619786454763
-    Exchange-Corr. energy =      -17.060831722600
+         Total DFT energy =     -139.912635905870
+      One electron energy =     -266.985726661803
+           Coulomb energy =      106.618920727852
+    Exchange-Corr. energy =      -17.060765393230
  Nuclear repulsion energy =       37.417402594906
 
-             COSMO energy =        0.097784602917
+             COSMO energy =        0.097532826405
 
-       Scaling correction =        0.058198607864
+       Scaling correction =        0.058198613694
 
- Numeric. integr. density =       18.000000075762
+ Numeric. integr. density =       18.000000075852
 
-     Total iterative time =     38.1s
+     Total iterative time =     28.9s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -139.906934222301
-                 sol phase energy =      -139.912674761659
- (electrostatic) solvation energy =         0.005740539359 (    3.60 kcal/mol)
+                 gas phase energy =      -139.906934222287
+                 sol phase energy =      -139.912635905870
+ (electrostatic) solvation energy =         0.005701683583 (    3.58 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-2.467017D+01
+ Vector    1  Occ=2.000000D+00  E=-2.467014D+01
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 1.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.551585  2 F  s                 15      0.468388  2 F  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.023695D+01
+ Vector    2  Occ=2.000000D+00  E=-1.023707D+01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.564336  1 C  s                  2      0.462596  1 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.199901D+00
+ Vector    3  Occ=2.000000D+00  E=-1.199853D+00
               MO Center=  1.0D+00,  3.0D+00,  6.2D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.578066  2 F  s                 23      0.459337  2 F  s          
-    15     -0.193586  2 F  s                  6      0.138736  1 C  s          
-    14     -0.121498  2 F  s                 22     -0.079461  2 F  pz         
-     9      0.065545  1 C  pz                 2     -0.052465  1 C  s          
-    26     -0.049932  2 F  pz                 5      0.046341  1 C  pz         
+    19      0.578050  2 F  s                 23      0.459310  2 F  s          
+    15     -0.193579  2 F  s                  6      0.138781  1 C  s          
+    14     -0.121494  2 F  s                 22     -0.079500  2 F  pz         
+     9      0.065544  1 C  pz                 2     -0.052480  1 C  s          
+    26     -0.049996  2 F  pz                 5      0.046351  1 C  pz         
 
- Vector    4  Occ=2.000000D+00  E=-7.017449D-01
+ Vector    4  Occ=2.000000D+00  E=-7.018544D-01
               MO Center=  1.0D+00,  3.0D+00,  5.1D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.467555  1 C  s                 10      0.309719  1 C  s          
-    23     -0.219689  2 F  s                 19     -0.191517  2 F  s          
-     2     -0.166637  1 C  s                 22     -0.129336  2 F  pz         
-     1     -0.105168  1 C  s                 18     -0.091517  2 F  pz         
-    26     -0.090685  2 F  pz                27      0.090674  3 H  s          
-
- Vector    5  Occ=2.000000D+00  E=-4.858508D-01
-              MO Center=  9.8D-01,  3.0D+00,  5.9D+00, r^2= 1.3D+00
+     6      0.467544  1 C  s                 10      0.309960  1 C  s          
+    23     -0.219626  2 F  s                 19     -0.191512  2 F  s          
+     2     -0.166641  1 C  s                 22     -0.129113  2 F  pz         
+     1     -0.105170  1 C  s                 18     -0.091351  2 F  pz         
+    26     -0.090406  2 F  pz                27      0.090736  3 H  s          
+
+ Vector    5  Occ=2.000000D+00  E=-4.858106D-01
+              MO Center=  9.9D-01,  3.0D+00,  5.9D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.354742  2 F  pz                26      0.328130  2 F  pz         
-    18      0.249051  2 F  pz                 9     -0.243862  1 C  pz         
-     5     -0.155910  1 C  pz                10      0.130569  1 C  s          
-    23      0.115663  2 F  s                 19      0.110237  2 F  s          
-    13     -0.060780  1 C  pz                30      0.058997  4 H  s          
+    22      0.354940  2 F  pz                26      0.328072  2 F  pz         
+    18      0.249170  2 F  pz                 9     -0.244084  1 C  pz         
+     5     -0.155983  1 C  pz                10      0.130291  1 C  s          
+    23      0.116071  2 F  s                 19      0.110509  2 F  s          
+    13     -0.060974  1 C  pz                30      0.058434  4 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-4.848154D-01
-              MO Center=  8.9D-01,  3.0D+00,  5.5D+00, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-4.848740D-01
+              MO Center=  1.1D+00,  3.0D+00,  5.5D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.274199  2 F  py                 8      0.265996  1 C  py         
-    25      0.246589  2 F  py                17      0.193416  2 F  py         
-    12      0.172289  1 C  py                 4      0.168471  1 C  py         
-    31      0.111883  4 H  s                 34     -0.111883  5 H  s          
-    30      0.106133  4 H  s                 33     -0.106133  5 H  s          
+    20      0.273729  2 F  px                 7      0.265959  1 C  px         
+    24      0.246015  2 F  px                16      0.193065  2 F  px         
+    11      0.172447  1 C  px                 3      0.168437  1 C  px         
+    28      0.131268  3 H  s                 27      0.124730  3 H  s          
+    31     -0.062476  4 H  s                 34     -0.062476  5 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-4.848035D-01
-              MO Center=  1.1D+00,  3.0D+00,  5.5D+00, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-4.848547D-01
+              MO Center=  8.9D-01,  3.0D+00,  5.5D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.273925  2 F  px                 7      0.265709  1 C  px         
-    24      0.246279  2 F  px                16      0.193214  2 F  px         
-    11      0.172323  1 C  px                 3      0.168270  1 C  px         
-    28      0.131437  3 H  s                 27      0.125059  3 H  s          
-    31     -0.061893  4 H  s                 34     -0.061893  5 H  s          
+    21      0.273970  2 F  py                 8      0.266149  1 C  py         
+    25      0.246282  2 F  py                17      0.193242  2 F  py         
+    12      0.172445  1 C  py                 4      0.168568  1 C  py         
+    31      0.111982  4 H  s                 34     -0.111982  5 H  s          
+    30      0.106210  4 H  s                 33     -0.106210  5 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-3.447971D-01
-              MO Center=  8.7D-01,  3.0D+00,  5.7D+00, r^2= 1.5D+00
+ Vector    8  Occ=2.000000D+00  E=-3.448255D-01
+              MO Center=  1.1D+00,  3.0D+00,  5.7D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.379546  2 F  py                21      0.354985  2 F  py         
-    17      0.257189  2 F  py                 8     -0.205299  1 C  py         
-    31     -0.194065  4 H  s                 34      0.194065  5 H  s          
-     4     -0.135587  1 C  py                30     -0.112586  4 H  s          
-    33      0.112585  5 H  s                 32     -0.083148  4 H  s          
+    24      0.379806  2 F  px                20      0.355199  2 F  px         
+    16      0.257353  2 F  px                28     -0.223916  3 H  s          
+     7     -0.205039  1 C  px                 3     -0.135423  1 C  px         
+    27     -0.129909  3 H  s                 31      0.111904  4 H  s          
+    34      0.111903  5 H  s                 29     -0.095902  3 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-3.447784D-01
-              MO Center=  1.1D+00,  3.0D+00,  5.7D+00, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-3.448128D-01
+              MO Center=  8.7D-01,  3.0D+00,  5.7D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.379599  2 F  px                20      0.354973  2 F  px         
-    16      0.257189  2 F  px                28     -0.223910  3 H  s          
-     7     -0.205336  1 C  px                 3     -0.135593  1 C  px         
-    27     -0.130019  3 H  s                 31      0.111939  4 H  s          
-    34      0.111940  5 H  s                 29     -0.095847  3 H  s          
+    25      0.379727  2 F  py                21      0.355167  2 F  py         
+    17      0.257324  2 F  py                 8     -0.205097  1 C  py         
+    31     -0.193997  4 H  s                 34      0.193998  5 H  s          
+     4     -0.135467  1 C  py                30     -0.112515  4 H  s          
+    33      0.112515  5 H  s                 32     -0.083066  4 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 6.112620D-02
+ Vector   10  Occ=0.000000D+00  E= 6.099163D-02
               MO Center=  1.0D+00,  3.0D+00,  4.6D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.815859  1 C  s                 29     -0.909141  3 H  s          
-    32     -0.913521  4 H  s                 35     -0.913521  5 H  s          
-    13     -0.506095  1 C  pz                 6      0.183726  1 C  s          
-    23      0.142814  2 F  s                  9     -0.112045  1 C  pz         
-     5     -0.088862  1 C  pz                 2     -0.083087  1 C  s          
+    10      1.816939  1 C  s                 29     -0.912323  3 H  s          
+    32     -0.912278  4 H  s                 35     -0.912278  5 H  s          
+    13     -0.503968  1 C  pz                 6      0.184007  1 C  s          
+    23      0.141390  2 F  s                  9     -0.111859  1 C  pz         
+     5     -0.088639  1 C  pz                 2     -0.083192  1 C  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.006762D-01
+ Vector   11  Occ=0.000000D+00  E= 1.005590D-01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.056540  1 C  pz                23     -0.824307  2 F  s          
-    10      0.820167  1 C  s                 26      0.499165  2 F  pz         
-     9      0.274810  1 C  pz                22      0.211638  2 F  pz         
-     6      0.195161  1 C  s                 32     -0.173605  4 H  s          
-    35     -0.173605  5 H  s                 19     -0.170778  2 F  s          
+    13      1.057856  1 C  pz                23     -0.824422  2 F  s          
+    10      0.815630  1 C  s                 26      0.498879  2 F  pz         
+     9      0.274667  1 C  pz                22      0.211736  2 F  pz         
+     6      0.195004  1 C  s                 19     -0.170708  2 F  s          
+    32     -0.170651  4 H  s                 35     -0.170651  5 H  s          
 
- Vector   12  Occ=0.000000D+00  E= 1.199576D-01
-              MO Center=  2.7D-01,  3.0D+00,  4.5D+00, r^2= 4.3D+00
+ Vector   12  Occ=0.000000D+00  E= 1.199159D-01
+              MO Center=  1.7D+00,  3.0D+00,  4.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.718727  4 H  s                 35     -1.718727  5 H  s          
-    12     -1.080178  1 C  py                 8     -0.254147  1 C  py         
-     4     -0.176520  1 C  py                25      0.104877  2 F  py         
-    31      0.053255  4 H  s                 34     -0.053255  5 H  s          
-    30      0.027909  4 H  s                 33     -0.027909  5 H  s          
+    29      1.984424  3 H  s                 11     -1.078278  1 C  px         
+    32     -0.991299  4 H  s                 35     -0.991299  5 H  s          
+     7     -0.254432  1 C  px                 3     -0.176547  1 C  px         
+    24      0.104530  2 F  px                28      0.060121  3 H  s          
+    27      0.032248  3 H  s                 31     -0.030582  4 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.200691D-01
-              MO Center=  1.7D+00,  3.0D+00,  4.5D+00, r^2= 4.3D+00
+ Vector   13  Occ=0.000000D+00  E= 1.199289D-01
+              MO Center=  2.7D-01,  3.0D+00,  4.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.986046  3 H  s                 11     -1.078564  1 C  px         
-    32     -0.989786  4 H  s                 35     -0.989786  5 H  s          
-     7     -0.254349  1 C  px                 3     -0.176529  1 C  px         
-    24      0.104563  2 F  px                28      0.060208  3 H  s          
-    27      0.032308  3 H  s                 31     -0.030713  4 H  s          
+    32      1.718552  4 H  s                 35     -1.718551  5 H  s          
+    12     -1.079908  1 C  py                 8     -0.254253  1 C  py         
+     4     -0.176535  1 C  py                25      0.104844  2 F  py         
+    31      0.053273  4 H  s                 34     -0.053273  5 H  s          
+    30      0.027926  4 H  s                 33     -0.027926  5 H  s          
 
- Vector   14  Occ=0.000000D+00  E= 3.128971D-01
+ Vector   14  Occ=0.000000D+00  E= 3.127475D-01
               MO Center=  1.2D+00,  3.0D+00,  5.0D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.586374  1 C  py                31     -1.134230  4 H  s          
-    34      1.134230  5 H  s                 25     -0.269593  2 F  py         
-    32      0.178247  4 H  s                 35     -0.178247  5 H  s          
-    21     -0.103182  2 F  py                17     -0.083539  2 F  py         
-    30     -0.076610  4 H  s                 33      0.076610  5 H  s          
+    12      1.586638  1 C  py                31     -1.134220  4 H  s          
+    34      1.134220  5 H  s                 25     -0.269742  2 F  py         
+    32      0.178046  4 H  s                 35     -0.178046  5 H  s          
+    21     -0.103111  2 F  py                17     -0.083526  2 F  py         
+    30     -0.076605  4 H  s                 33      0.076605  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 3.130020D-01
+ Vector   15  Occ=0.000000D+00  E= 3.128518D-01
               MO Center=  7.8D-01,  3.0D+00,  5.0D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.587320  1 C  px                28     -1.309859  3 H  s          
-    31      0.655014  4 H  s                 34      0.655014  5 H  s          
-    24     -0.269676  2 F  px                29      0.204941  3 H  s          
-    20     -0.103187  2 F  px                32     -0.101698  4 H  s          
-    35     -0.101698  5 H  s                 27     -0.088546  3 H  s          
+    11      1.587328  1 C  px                28     -1.310286  3 H  s          
+    31      0.654681  4 H  s                 34      0.654681  5 H  s          
+    24     -0.269795  2 F  px                29      0.204814  3 H  s          
+    20     -0.103138  2 F  px                32     -0.101727  4 H  s          
+    35     -0.101727  5 H  s                 27     -0.088585  3 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 4.318520D-01
+ Vector   16  Occ=0.000000D+00  E= 4.317090D-01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.222119  1 C  pz                 9     -0.790668  1 C  pz         
-     6     -0.519571  1 C  s                 28      0.410375  3 H  s          
-    31      0.409708  4 H  s                 34      0.409708  5 H  s          
-    10     -0.369853  1 C  s                 23     -0.312091  2 F  s          
-     5     -0.269842  1 C  pz                22     -0.234882  2 F  pz         
+    13      1.221791  1 C  pz                 9     -0.790161  1 C  pz         
+     6     -0.519245  1 C  s                 28      0.412278  3 H  s          
+    31      0.411392  4 H  s                 34      0.411392  5 H  s          
+    10     -0.374741  1 C  s                 23     -0.311055  2 F  s          
+     5     -0.269716  1 C  pz                22     -0.234910  2 F  pz         
 
- Vector   17  Occ=0.000000D+00  E= 4.830563D-01
+ Vector   17  Occ=0.000000D+00  E= 4.829436D-01
               MO Center=  1.0D+00,  3.0D+00,  4.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.800422  1 C  s                 28     -1.164302  3 H  s          
-    31     -1.165225  4 H  s                 34     -1.165225  5 H  s          
-     9     -0.470932  1 C  pz                23     -0.437605  2 F  s          
-    29      0.257905  3 H  s                 32      0.257619  4 H  s          
-    35      0.257619  5 H  s                  6      0.205466  1 C  s          
+    10      1.799273  1 C  s                 28     -1.163396  3 H  s          
+    31     -1.164679  4 H  s                 34     -1.164679  5 H  s          
+     9     -0.472012  1 C  pz                23     -0.438187  2 F  s          
+    29      0.258567  3 H  s                 32      0.257454  4 H  s          
+    35      0.257454  5 H  s                 13      0.207550  1 C  pz         
 
- Vector   18  Occ=0.000000D+00  E= 5.649313D-01
-              MO Center=  7.4D-01,  3.0D+00,  4.8D+00, r^2= 3.0D+00
+ Vector   18  Occ=0.000000D+00  E= 5.648212D-01
+              MO Center=  1.3D+00,  3.0D+00,  4.8D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.918460  1 C  py                32     -1.676299  4 H  s          
-    35      1.676299  5 H  s                  8     -1.045045  1 C  py         
-    31      0.459389  4 H  s                 34     -0.459389  5 H  s          
-     4     -0.273552  1 C  py                25     -0.131068  2 F  py         
-    30      0.077358  4 H  s                 33     -0.077358  5 H  s          
+    29     -1.935636  3 H  s                 11      1.919149  1 C  px         
+     7     -1.044932  1 C  px                32      0.968012  4 H  s          
+    35      0.968013  5 H  s                 28      0.529525  3 H  s          
+     3     -0.273527  1 C  px                31     -0.265509  4 H  s          
+    34     -0.265510  5 H  s                 24     -0.131195  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 5.649585D-01
-              MO Center=  1.3D+00,  3.0D+00,  4.8D+00, r^2= 3.0D+00
+ Vector   19  Occ=0.000000D+00  E= 5.648396D-01
+              MO Center=  7.4D-01,  3.0D+00,  4.8D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -1.935367  3 H  s                 11      1.918909  1 C  px         
-     7     -1.044932  1 C  px                32      0.968133  4 H  s          
-    35      0.968133  5 H  s                 28      0.530203  3 H  s          
-     3     -0.273531  1 C  px                31     -0.265038  4 H  s          
-    34     -0.265038  5 H  s                 24     -0.131107  2 F  px         
+    12      1.918485  1 C  py                32     -1.676504  4 H  s          
+    35      1.676503  5 H  s                  8     -1.045012  1 C  py         
+    31      0.459451  4 H  s                 34     -0.459450  5 H  s          
+     4     -0.273547  1 C  py                25     -0.131139  2 F  py         
+    30      0.077361  4 H  s                 33     -0.077361  5 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 7.230780D-01
+ Vector   20  Occ=0.000000D+00  E= 7.229256D-01
               MO Center=  1.0D+00,  3.0D+00,  4.7D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      5.056733  1 C  s                  6     -2.049974  1 C  s          
-    29     -0.941159  3 H  s                 32     -0.941026  4 H  s          
-    35     -0.941026  5 H  s                 13     -0.581853  1 C  pz         
-    23     -0.489898  2 F  s                 26      0.459565  2 F  pz         
-    28     -0.446322  3 H  s                 31     -0.446481  4 H  s          
+    10      5.057209  1 C  s                  6     -2.050253  1 C  s          
+    29     -0.940630  3 H  s                 32     -0.941364  4 H  s          
+    35     -0.941364  5 H  s                 13     -0.581209  1 C  pz         
+    23     -0.490312  2 F  s                 26      0.459242  2 F  pz         
+    28     -0.446464  3 H  s                 31     -0.446467  4 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 1.004992D+00
+ Vector   21  Occ=0.000000D+00  E= 1.005391D+00
               MO Center=  1.0D+00,  3.0D+00,  6.8D+00, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.341648  2 F  pz                22     -0.723687  2 F  pz         
-     6      0.605106  1 C  s                 19     -0.424742  2 F  s          
-     9      0.398704  1 C  pz                10     -0.324732  1 C  s          
-    23      0.287746  2 F  s                 18     -0.217022  2 F  pz         
-    13     -0.093321  1 C  pz                15      0.075500  2 F  s          
+    26      1.341781  2 F  pz                22     -0.723612  2 F  pz         
+     6      0.604574  1 C  s                 19     -0.424906  2 F  s          
+     9      0.398750  1 C  pz                10     -0.323137  1 C  s          
+    23      0.287724  2 F  s                 18     -0.217006  2 F  pz         
+    13     -0.093502  1 C  pz                15      0.075527  2 F  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.041220D+00
+ Vector   22  Occ=0.000000D+00  E= 1.041274D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.338459  2 F  py                21     -0.784402  2 F  py         
-    12     -0.757948  1 C  py                31      0.296998  4 H  s          
-    34     -0.296998  5 H  s                 17     -0.260806  2 F  py         
-    32      0.120535  4 H  s                 35     -0.120535  5 H  s          
-     8     -0.060668  1 C  py         
+    25      1.338430  2 F  py                21     -0.784406  2 F  py         
+    12     -0.757685  1 C  py                31      0.296923  4 H  s          
+    34     -0.296922  5 H  s                 17     -0.260811  2 F  py         
+    32      0.120469  4 H  s                 35     -0.120469  5 H  s          
+     8     -0.060724  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 1.041249D+00
+ Vector   23  Occ=0.000000D+00  E= 1.041295D+00
               MO Center=  9.6D-01,  3.0D+00,  6.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.338517  2 F  px                20     -0.784403  2 F  px         
-    11     -0.758270  1 C  px                28      0.342848  3 H  s          
-    16     -0.260803  2 F  px                31     -0.171701  4 H  s          
-    34     -0.171701  5 H  s                 29      0.139252  3 H  s          
-    32     -0.069797  4 H  s                 35     -0.069797  5 H  s          
+    24      1.338494  2 F  px                20     -0.784407  2 F  px         
+    11     -0.758066  1 C  px                28      0.342804  3 H  s          
+    16     -0.260807  2 F  px                31     -0.171632  4 H  s          
+    34     -0.171632  5 H  s                 29      0.139231  3 H  s          
+    32     -0.069742  4 H  s                 35     -0.069742  5 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 1.690653D+00
+ Vector   24  Occ=0.000000D+00  E= 1.690687D+00
               MO Center=  1.0D+00,  3.0D+00,  6.0D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -3.004433  2 F  s                 10      2.741222  1 C  s          
-    19      1.778511  2 F  s                 26      1.355077  2 F  pz         
-     9      0.658245  1 C  pz                13      0.484337  1 C  pz         
-    28     -0.465844  3 H  s                 31     -0.466155  4 H  s          
-    34     -0.466155  5 H  s                 22     -0.292199  2 F  pz         
-
- Vector   25  Occ=0.000000D+00  E= 2.188916D+00
-              MO Center=  9.9D-01,  3.0D+00,  4.7D+00, r^2= 2.1D+00
+    23     -3.004395  2 F  s                 10      2.741128  1 C  s          
+    19      1.778474  2 F  s                 26      1.355164  2 F  pz         
+     9      0.658298  1 C  pz                13      0.484341  1 C  pz         
+    28     -0.465741  3 H  s                 31     -0.466095  4 H  s          
+    34     -0.466095  5 H  s                 22     -0.292226  2 F  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 2.188771D+00
+              MO Center=  1.0D+00,  3.0D+00,  4.7D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.464978  4 H  s                 34      1.464978  5 H  s          
-    28      1.453549  3 H  s                 10     -1.299169  1 C  s          
-    30     -0.870081  4 H  s                 33     -0.870081  5 H  s          
-    27     -0.862755  3 H  s                 23      0.464963  2 F  s          
-     9      0.387268  1 C  pz                 5     -0.329509  1 C  pz         
+    28      1.460190  3 H  s                 31      1.461764  4 H  s          
+    34      1.461764  5 H  s                 10     -1.299460  1 C  s          
+    27     -0.867081  3 H  s                 30     -0.867946  4 H  s          
+    33     -0.867946  5 H  s                 23      0.465144  2 F  s          
+     9      0.387182  1 C  pz                 5     -0.329437  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 2.205879D+00
-              MO Center=  4.8D-01,  3.0D+00,  4.6D+00, r^2= 1.8D+00
+ Vector   26  Occ=0.000000D+00  E= 2.205751D+00
+              MO Center=  1.5D+00,  3.0D+00,  4.6D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.534181  4 H  s                 34     -1.534181  5 H  s          
-    30     -1.002534  4 H  s                 33      1.002535  5 H  s          
-    32     -0.846231  4 H  s                 35      0.846231  5 H  s          
-     8     -0.703275  1 C  py                 4      0.494737  1 C  py         
-    12      0.115538  1 C  py                25      0.053673  2 F  py         
+    28      1.772052  3 H  s                 27     -1.157959  3 H  s          
+    29     -0.977204  3 H  s                 31     -0.885047  4 H  s          
+    34     -0.885038  5 H  s                  7     -0.703618  1 C  px         
+    30      0.578308  4 H  s                 33      0.578302  5 H  s          
+     3      0.494939  1 C  px                32      0.488260  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 2.205959D+00
-              MO Center=  1.5D+00,  3.0D+00,  4.6D+00, r^2= 1.8D+00
+ Vector   27  Occ=0.000000D+00  E= 2.205764D+00
+              MO Center=  4.8D-01,  3.0D+00,  4.6D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      1.777421  3 H  s                 27     -1.161130  3 H  s          
-    29     -0.978190  3 H  s                 31     -0.879619  4 H  s          
-    34     -0.879618  5 H  s                  7     -0.703691  1 C  px         
-    30      0.575079  4 H  s                 33      0.575079  5 H  s          
-     3      0.494981  1 C  px                32      0.487294  4 H  s          
+    31      1.534189  4 H  s                 34     -1.534194  5 H  s          
+    30     -1.002537  4 H  s                 33      1.002540  5 H  s          
+    32     -0.846230  4 H  s                 35      0.846232  5 H  s          
+     8     -0.703263  1 C  py                 4      0.494723  1 C  py         
+    12      0.115527  1 C  py                25      0.053677  2 F  py         
 
- Vector   28  Occ=0.000000D+00  E= 2.778574D+00
+ Vector   28  Occ=0.000000D+00  E= 2.778426D+00
               MO Center=  1.0D+00,  3.0D+00,  4.9D+00, r^2= 8.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.664232  1 C  pz                 5     -1.306738  1 C  pz         
-    10      1.069051  1 C  s                 13     -0.710136  1 C  pz         
-    28     -0.427175  3 H  s                 31     -0.427185  4 H  s          
-    34     -0.427185  5 H  s                 26      0.295545  2 F  pz         
-    27      0.285598  3 H  s                 30      0.285609  4 H  s          
+     9      1.664248  1 C  pz                 5     -1.306757  1 C  pz         
+    10      1.069025  1 C  s                 13     -0.710137  1 C  pz         
+    28     -0.427043  3 H  s                 31     -0.427125  4 H  s          
+    34     -0.427125  5 H  s                 26      0.295553  2 F  pz         
+    27      0.285515  3 H  s                 30      0.285587  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 2.839603D+00
+ Vector   29  Occ=0.000000D+00  E= 2.839484D+00
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.598683  1 C  py                 4     -1.258658  1 C  py         
-    12     -1.100493  1 C  py                30     -0.532423  4 H  s          
-    33      0.532423  5 H  s                 31      0.417902  4 H  s          
-    34     -0.417903  5 H  s                 32      0.364975  4 H  s          
-    35     -0.364975  5 H  s                 25      0.046681  2 F  py         
+     8      1.598692  1 C  py                 4     -1.258663  1 C  py         
+    12     -1.100500  1 C  py                30     -0.532414  4 H  s          
+    33      0.532414  5 H  s                 31      0.417881  4 H  s          
+    34     -0.417881  5 H  s                 32      0.365000  4 H  s          
+    35     -0.365000  5 H  s                 25      0.046678  2 F  py         
 
- Vector   30  Occ=0.000000D+00  E= 2.839723D+00
+ Vector   30  Occ=0.000000D+00  E= 2.839594D+00
               MO Center=  9.9D-01,  3.0D+00,  5.0D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.598466  1 C  px                 3     -1.258563  1 C  px         
-    11     -1.100572  1 C  px                27     -0.614987  3 H  s          
-    28      0.482961  3 H  s                 29      0.421132  3 H  s          
-    30      0.307549  4 H  s                 33      0.307549  5 H  s          
-    31     -0.241480  4 H  s                 34     -0.241480  5 H  s          
+     7      1.598497  1 C  px                 3     -1.258583  1 C  px         
+    11     -1.100585  1 C  px                27     -0.614924  3 H  s          
+    28      0.482862  3 H  s                 29      0.421199  3 H  s          
+    30      0.307542  4 H  s                 33      0.307542  5 H  s          
+    31     -0.241469  4 H  s                 34     -0.241469  5 H  s          
 
- Vector   31  Occ=0.000000D+00  E= 6.079397D+00
+ Vector   31  Occ=0.000000D+00  E= 6.079455D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.413242  2 F  py                17     -1.250846  2 F  py         
-    25     -0.631240  2 F  py                12      0.276595  1 C  py         
-    31     -0.078622  4 H  s                 34      0.078622  5 H  s          
-     8     -0.071290  1 C  py                32     -0.064301  4 H  s          
-    35      0.064301  5 H  s                  4      0.050667  1 C  py         
+    21      1.413243  2 F  py                17     -1.250845  2 F  py         
+    25     -0.631239  2 F  py                12      0.276582  1 C  py         
+    31     -0.078619  4 H  s                 34      0.078619  5 H  s          
+     8     -0.071284  1 C  py                32     -0.064298  4 H  s          
+    35      0.064299  5 H  s                  4      0.050664  1 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 6.079413D+00
+ Vector   32  Occ=0.000000D+00  E= 6.079466D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.413249  2 F  px                16     -1.250846  2 F  px         
-    24     -0.631262  2 F  px                11      0.276664  1 C  px         
-    28     -0.090753  3 H  s                 29     -0.074229  3 H  s          
-     7     -0.071292  1 C  px                 3      0.050668  1 C  px         
-    31      0.045483  4 H  s                 34      0.045483  5 H  s          
+    20      1.413250  2 F  px                16     -1.250846  2 F  px         
+    24     -0.631260  2 F  px                11      0.276652  1 C  px         
+    28     -0.090749  3 H  s                 29     -0.074231  3 H  s          
+     7     -0.071286  1 C  px                 3      0.050665  1 C  px         
+    31      0.045482  4 H  s                 34      0.045481  5 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 6.094076D+00
+ Vector   33  Occ=0.000000D+00  E= 6.094196D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.446466  2 F  pz                18     -1.256546  2 F  pz         
-    26     -0.715166  2 F  pz                23      0.341265  2 F  s          
-    10     -0.319244  1 C  s                 13     -0.179082  1 C  pz         
-    19     -0.158069  2 F  s                  9      0.085752  1 C  pz         
-     5     -0.075773  1 C  pz                29      0.029679  3 H  s          
+    22      1.446481  2 F  pz                18     -1.256542  2 F  pz         
+    26     -0.715209  2 F  pz                23      0.341294  2 F  s          
+    10     -0.319291  1 C  s                 13     -0.179082  1 C  pz         
+    19     -0.158073  2 F  s                  9      0.085726  1 C  pz         
+     5     -0.075765  1 C  pz                29      0.029670  3 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.324242D+01
+ Vector   34  Occ=0.000000D+00  E= 2.324230D+01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 9.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2     -2.173599  1 C  s                  1      2.025540  1 C  s          
-    10     -0.503934  1 C  s                  6      0.469360  1 C  s          
-    29      0.100492  3 H  s                 32      0.100541  4 H  s          
-    35      0.100541  5 H  s                 13      0.047460  1 C  pz         
-    26      0.028736  2 F  pz         
+    10     -0.503932  1 C  s                  6      0.469360  1 C  s          
+    29      0.100491  3 H  s                 32      0.100541  4 H  s          
+    35      0.100541  5 H  s                 13      0.047458  1 C  pz         
+    26      0.028737  2 F  pz         
 
- Vector   35  Occ=0.000000D+00  E= 6.624407D+01
+ Vector   35  Occ=0.000000D+00  E= 6.624411D+01
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15     -2.395490  2 F  s                 14      2.324781  2 F  s          
-    23     -0.236877  2 F  s                 19      0.210861  2 F  s          
+    23     -0.236876  2 F  s                 19      0.210861  2 F  s          
     10      0.167930  1 C  s                 26      0.072734  2 F  pz         
     13      0.049087  1 C  pz                28     -0.033286  3 H  s          
     31     -0.033301  4 H  s                 34     -0.033301  5 H  s          
@@ -984,16 +974,16 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -9.000000     -9.000000     18.000000
 
-     1   1 0 0      0.000674    -17.007197    -17.007197     34.015068
+     1   1 0 0     -0.000052    -17.007560    -17.007560     34.015068
      1   0 1 0      0.000000    -51.022602    -51.022602    102.045203
-     1   0 0 1     -0.989247    -96.300896    -96.300896    191.612546
+     1   0 0 1     -0.987616    -96.300081    -96.300081    191.612546
 
-     2   2 0 0     -8.692249    -39.316086    -39.316086     69.939923
-     2   1 1 0      0.003820    -96.416826    -96.416826    192.837473
-     2   1 0 1     -1.863983   -181.979595   -181.979595    362.095208
-     2   0 2 0     -8.696115   -296.432907   -296.432907    584.169699
-     2   0 1 1     -5.608217   -545.946920   -545.946920   1086.285624
-     2   0 0 2    -30.316048  -1053.537286  -1053.537286   2076.758525
+     2   2 0 0     -8.695869    -39.317896    -39.317896     69.939923
+     2   1 1 0     -0.000293    -96.418883    -96.418883    192.837473
+     2   1 0 1     -1.867385   -181.981296   -181.981296    362.095208
+     2   0 2 0     -8.695769   -296.432734   -296.432734    584.169699
+     2   0 1 1     -5.598970   -545.942297   -545.942297   1086.285624
+     2   0 0 2    -30.282246  -1053.520386  -1053.520386   2076.758525
 
 
                    ZORA EFG-Z4
@@ -1016,16 +1006,16 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        0.307643       0.307628      -0.615271       0.000000      -0.000090       0.000000
+        0.307083       0.307597      -0.614680      -0.000000       0.000068       0.000000
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.615271       0.307643       0.307628                       0.000024
+       -0.614680       0.307597       0.307083                       0.000837
 
-        0.000098       1.000000      -0.000003
-       -0.000000       0.000003       1.000000
-        1.000000      -0.000098       0.000000
+       -0.000073      -0.000000       1.000000
+       -0.000000       1.000000       0.000000
+        1.000000       0.000000       0.000073
   
 
  ------------------------------------------------------------
@@ -1037,16 +1027,16 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        1.655729       1.655202      -3.310932       0.000000      -0.000467      -0.000000
+        1.656216       1.655992      -3.312208       0.000000      -0.000315      -0.000000
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -3.310932       1.655729       1.655202                       0.000159
+       -3.312208       1.656216       1.655992                       0.000067
 
-        0.000094       1.000000      -0.000000
-        0.000000       0.000000       1.000000
-        1.000000      -0.000094      -0.000000
+        0.000063       1.000000      -0.000001
+        0.000000       0.000001       1.000000
+        1.000000      -0.000063      -0.000000
   
 
  ------------------------------------------------------------
@@ -1058,16 +1048,16 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-       -0.263669       0.168929       0.094740       0.000000       0.140725      -0.000000
+       -0.263620       0.168837       0.094783       0.000000       0.140710      -0.000000
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.312320       0.168929       0.143391                       0.081770
+       -0.312262       0.168837       0.143425                       0.081382
 
-        0.945115      -0.000000       0.326737
+        0.945122       0.000000       0.326717
        -0.000000       1.000000       0.000000
-       -0.326737      -0.000000       0.945115
+       -0.326717      -0.000000       0.945122
   
 
  ------------------------------------------------------------
@@ -1079,16 +1069,16 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        0.061144      -0.155444       0.094300       0.187812      -0.070544       0.122080
+        0.061045      -0.155447       0.094402       0.187667      -0.070547       0.122062
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.312782       0.169647       0.143135                       0.084761
+       -0.312675       0.169447       0.143229                       0.083850
 
-       -0.472699       0.865962      -0.163296
-        0.818194       0.500110       0.283635
-       -0.327283      -0.000466       0.944926
+       -0.472659       0.866117      -0.162589
+        0.818227       0.499840       0.284015
+       -0.327259      -0.001207       0.944934
   
 
  ------------------------------------------------------------
@@ -1100,16 +1090,16 @@ zora-efg(  3,  5,  6,  1, 60)=(     0.00014071,     0.00014071)
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        0.061144      -0.155444       0.094300      -0.187812      -0.070544      -0.122080
+        0.061045      -0.155447       0.094402      -0.187667      -0.070547      -0.122062
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.312782       0.169647       0.143135                       0.084761
+       -0.312675       0.169447       0.143229                       0.083850
 
-        0.472699       0.865962      -0.163296
-        0.818194      -0.500110      -0.283635
-        0.327283      -0.000466       0.944926
+        0.472659       0.866117      -0.162589
+        0.818227      -0.499840      -0.284015
+        0.327259      -0.001207       0.944934
   
 
           --------------------------
@@ -1135,16 +1125,16 @@ Atom(  5,  5)=(     0.91840683,     3.98732184,     8.78722585)
 ====> Electronic contribution to EFG in molecular frame (a.u.)
                      XX            YY            ZZ            XY            XZ            YZ
                 ----------------------------------------------------------------------------------
-  ANALYT(C )=(  -0.07798354,  -0.07798308,   0.15596663,   0.00000000,   0.00009848,   0.00000000)
-  NUMERI(C )=(  -0.07798352,  -0.07798300,   0.15596652,   0.00000000,   0.00009845,   0.00000000)
-  ANALYT(F )=(   1.28677444,   1.28626024,  -2.57303467,   0.00000000,  -0.00044610,  -0.00000000)
-  NUMERI(F )=(   1.28677416,   1.28626110,  -2.57303526,   0.00000000,  -0.00044610,  -0.00000000)
-  ANALYT(H )=(   0.93703344,  -0.70158612,  -0.23544732,   0.00000000,  -0.71004508,  -0.00000000)
-  NUMERI(H )=(   0.93703350,  -0.70158616,  -0.23544735,   0.00000000,  -0.71004510,  -0.00000000)
-  ANALYT(H )=(  -0.29184618,   0.52731212,  -0.23546594,  -0.70981153,   0.35524704,  -0.61510329)
-  NUMERI(H )=(  -0.29184619,   0.52731216,  -0.23546596,  -0.70981157,   0.35524704,  -0.61510331)
-  ANALYT(H )=(  -0.29184618,   0.52731212,  -0.23546594,   0.70981153,   0.35524704,   0.61510329)
-  NUMERI(H )=(  -0.29184619,   0.52731216,  -0.23546596,   0.70981157,   0.35524704,   0.61510331)
+  ANALYT(C )=(  -0.07852592,  -0.07803384,   0.15655976,  -0.00000000,   0.00025524,   0.00000000)
+  NUMERI(C )=(  -0.07852590,  -0.07803376,   0.15655966,  -0.00000000,   0.00025521,   0.00000000)
+  ANALYT(F )=(   1.28734012,   1.28711075,  -2.57445087,   0.00000000,  -0.00031212,  -0.00000000)
+  NUMERI(F )=(   1.28733985,   1.28711161,  -2.57445146,   0.00000000,  -0.00031212,  -0.00000000)
+  ANALYT(H )=(   0.93698581,  -0.70155644,  -0.23542937,   0.00000000,  -0.70997937,  -0.00000000)
+  NUMERI(H )=(   0.93698587,  -0.70155647,  -0.23542940,   0.00000000,  -0.70997939,  -0.00000000)
+  ANALYT(H )=(  -0.29184378,   0.52732116,  -0.23547737,  -0.70983224,   0.35523585,  -0.61506599)
+  NUMERI(H )=(  -0.29184380,   0.52732119,  -0.23547740,  -0.70983228,   0.35523586,  -0.61506601)
+  ANALYT(H )=(  -0.29184378,   0.52732116,  -0.23547737,   0.70983224,   0.35523585,   0.61506599)
+  NUMERI(H )=(  -0.29184380,   0.52732119,  -0.23547740,   0.70983228,   0.35523586,   0.61506601)
 Atom(  1,  1)=(     1.88972599,     5.66917797,     9.44862994)
 Atom(  2,  2)=(     1.88972599,     5.66917797,    12.06212099)
 Atom(  3,  3)=(     3.83236430,     5.66917797,     8.78722585)
@@ -1153,21 +1143,21 @@ Atom(  5,  5)=(     0.91840683,     3.98732184,     8.78722585)
 ====> Electronic contribution to EFG in molecular frame (a.u.)
                      XX            YY            ZZ            XY            XZ            YZ
                 ----------------------------------------------------------------------------------
-EFG-elec(C )=(  -0.07786013,  -0.07785962,   0.15571975,   0.00000000,   0.00009707,   0.00000000)
-EFG-rhoS(C )=(  -0.00018339,  -0.00018340,   0.00036679,  -0.00000000,   0.00000001,  -0.00000000)
-EFG-tot (C )=(  -0.07804352,  -0.07804302,   0.15608654,   0.00000000,   0.00009707,   0.00000000)
-EFG-elec(F )=(   1.28676804,   1.28625445,  -2.57302249,   0.00000000,  -0.00043791,  -0.00000000)
-EFG-rhoS(F )=(  -0.00061798,  -0.00061780,   0.00123578,  -0.00000000,   0.00000016,   0.00000000)
-EFG-tot (F )=(   1.28615006,   1.28563665,  -2.57178671,   0.00000000,  -0.00043775,  -0.00000000)
-EFG-elec(H )=(   0.93684463,  -0.70142561,  -0.23541903,   0.00000000,  -0.70988029,  -0.00000000)
+EFG-elec(C )=(  -0.07840240,  -0.07791034,   0.15631274,  -0.00000000,   0.00025406,   0.00000000)
+EFG-rhoS(C )=(  -0.00018332,  -0.00018340,   0.00036672,   0.00000000,  -0.00000001,  -0.00000000)
+EFG-tot (C )=(  -0.07858573,  -0.07809373,   0.15667946,  -0.00000000,   0.00025404,   0.00000000)
+EFG-elec(F )=(   1.28733385,   1.28710493,  -2.57443879,   0.00000000,  -0.00030537,  -0.00000000)
+EFG-rhoS(F )=(  -0.00061818,  -0.00061810,   0.00123627,  -0.00000000,   0.00000011,   0.00000000)
+EFG-tot (F )=(   1.28671568,   1.28648684,  -2.57320252,   0.00000000,  -0.00030526,  -0.00000000)
+EFG-elec(H )=(   0.93679699,  -0.70139592,  -0.23540107,   0.00000000,  -0.70981460,  -0.00000000)
 EFG-rhoS(H )=(   0.00017411,  -0.00015703,  -0.00001709,   0.00000000,  -0.00016241,  -0.00000000)
-EFG-tot (H )=(   0.93701875,  -0.70158263,  -0.23543611,   0.00000000,  -0.71004270,  -0.00000000)
-EFG-elec(H )=(  -0.29177295,   0.52721045,  -0.23543750,  -0.70966013,   0.35516460,  -0.61496057)
+EFG-tot (H )=(   0.93697110,  -0.70155295,  -0.23541815,   0.00000000,  -0.70997701,  -0.00000000)
+EFG-elec(H )=(  -0.29177057,   0.52721951,  -0.23544894,  -0.70968085,   0.35515342,  -0.61492328)
 EFG-rhoS(H )=(  -0.00007424,   0.00009134,  -0.00001710,  -0.00014348,   0.00008127,  -0.00014071)
-EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,  -0.70980361,   0.35524587,  -0.61510128)
-EFG-elec(H )=(  -0.29177295,   0.52721045,  -0.23543750,   0.70966013,   0.35516460,   0.61496057)
+EFG-tot (H )=(  -0.29184481,   0.52731085,  -0.23546604,  -0.70982433,   0.35523469,  -0.61506399)
+EFG-elec(H )=(  -0.29177057,   0.52721951,  -0.23544894,   0.70968085,   0.35515342,   0.61492328)
 EFG-rhoS(H )=(  -0.00007424,   0.00009134,  -0.00001710,   0.00014348,   0.00008127,   0.00014071)
-EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524587,   0.61510128)
+EFG-tot (H )=(  -0.29184481,   0.52731085,  -0.23546604,   0.70982433,   0.35523469,   0.61506399)
 
  ------------------------------------------------------------
    Atom      X         Y         Z
@@ -1178,16 +1168,16 @@ EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        0.307583       0.307568      -0.615151       0.000000      -0.000092       0.000000
+        0.307023       0.307537      -0.614560      -0.000000       0.000066       0.000000
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.615151       0.307583       0.307568                       0.000023
+       -0.614560       0.307537       0.307023                       0.000837
 
-        0.000099       1.000000      -0.000003
-       -0.000000       0.000003       1.000000
-        1.000000      -0.000099       0.000000
+       -0.000072      -0.000000       1.000000
+       -0.000000       1.000000       0.000000
+        1.000000       0.000000       0.000072
   
 
  ------------------------------------------------------------
@@ -1199,16 +1189,16 @@ EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        1.655105       1.654579      -3.309684       0.000000      -0.000459      -0.000000
+        1.655591       1.655369      -3.310960       0.000000      -0.000308      -0.000000
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -3.309684       1.655105       1.654579                       0.000159
+       -3.310960       1.655591       1.655369                       0.000067
 
-        0.000092       1.000000      -0.000000
-        0.000000       0.000000       1.000000
-        1.000000      -0.000092      -0.000000
+        0.000062       1.000000      -0.000001
+        0.000000       0.000001       1.000000
+        1.000000      -0.000062      -0.000000
   
 
  ------------------------------------------------------------
@@ -1220,16 +1210,16 @@ EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-       -0.263684       0.168933       0.094752       0.000000       0.140728      -0.000000
+       -0.263635       0.168841       0.094794       0.000000       0.140713      -0.000000
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.312333       0.168933       0.143401                       0.081746
+       -0.312275       0.168841       0.143435                       0.081358
 
-        0.945120      -0.000000       0.326724
+        0.945127       0.000000       0.326704
        -0.000000       1.000000       0.000000
-       -0.326724      -0.000000       0.945120
+       -0.326704      -0.000000       0.945127
   
 
  ------------------------------------------------------------
@@ -1241,16 +1231,16 @@ EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        0.061143      -0.155454       0.094311       0.187820      -0.070545       0.122082
+        0.061043      -0.155457       0.094414       0.187675      -0.070549       0.122064
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.312796       0.169650       0.143145                       0.084736
+       -0.312689       0.169450       0.143239                       0.083826
 
-       -0.472701       0.865962      -0.163289
-        0.818198       0.500109       0.283624
-       -0.327270      -0.000467       0.944931
+       -0.472661       0.866117      -0.162581
+        0.818231       0.499839       0.284005
+       -0.327246      -0.001209       0.944938
   
 
  ------------------------------------------------------------
@@ -1262,19 +1252,19 @@ EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524
  Electric field gradient in molecular frame (a.u.)
          XX             YY             ZZ             XY             XZ             YZ
  ------------------------------------------------------------------------------------------
-        0.061143      -0.155454       0.094311      -0.187820      -0.070545      -0.122082
+        0.061043      -0.155457       0.094414      -0.187675      -0.070549      -0.122064
 
  Principal components (a.u.) and orientation 
  of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
  --------------------------------------------------------------------------------------
-       -0.312796       0.169650       0.143145                       0.084736
+       -0.312689       0.169450       0.143239                       0.083826
 
-        0.472701       0.865962      -0.163289
-        0.818198      -0.500109      -0.283624
-        0.327270      -0.000467       0.944931
+        0.472661       0.866117      -0.162581
+        0.818231      -0.499839      -0.284005
+        0.327246      -0.001209       0.944938
   
 
- Task  times  cpu:       39.2s     wall:       39.3s
+ Task  times  cpu:       29.0s     wall:       29.0s
 
 
                                 NWChem Input Module
@@ -1291,11 +1281,11 @@ EFG-tot (H )=(  -0.29184719,   0.52730179,  -0.23545459,   0.70980361,   0.35524
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  550      550     8.39e+05 1213     5.06e+04    0        0     1797     
-number of processes/call 1.00e+00 1.58e+00 1.01e+00 0.00e+00 0.00e+00
-bytes total:             3.46e+07 2.88e+06 2.03e+07 0.00e+00 0.00e+00 1.44e+04
-bytes remote:            7.89e+06 7.31e+05 9.86e+05 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 249768 bytes
+calls:  392      392     2.98e+05 1257     2.89e+04    0        0      984     
+number of processes/call 1.62e+13 3.97e+15 5.04e+04 0.00e+00 0.00e+00
+bytes total:             1.74e+07 2.18e+06 1.37e+07 0.00e+00 0.00e+00 7.87e+03
+bytes remote:            5.15e+06 7.44e+05 8.08e+06 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 246392 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@@ -1307,8 +1297,8 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        29	       108
 	current total bytes		         0	         0
-	maximum total bytes		   1792800	  22531496
-	maximum total K-bytes		      1793	     22532
+	maximum total bytes		   1792808	  22511656
+	maximum total K-bytes		      1793	     22512
 	maximum total M-bytes		         2	        23
 
 
@@ -1317,33 +1307,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
-       M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
-      R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
-      R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
-            J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:       39.2s     wall:       39.3s
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       29.1s     wall:       29.1s
diff --git a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out
index ec9844be62a..a2c9f5f6a5e 100644
--- a/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out
+++ b/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.out
@@ -1,4 +1,4 @@
- argument  1 = ch3f_notrans_cosmo.nw
+ argument  1 = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
 
 
 
@@ -45,15 +45,15 @@ task dft property
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2017
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -78,20 +78,21 @@ task dft property
            Job information
            ---------------
 
-    hostname        = kohn
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Sep 20 11:27:25 2017
-
-    compiled        = Wed_Sep_20_10:10:43_2017
-    source          = /home/niri/nwchem/nwchem-6.8
-    nwchem branch   = 6.8
-    nwchem revision = 29444
-    ga revision     = N/A
-    input           = ch3f_notrans_cosmo.nw
+    hostname        = we27962
+    program         = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/bin/MACX64/nwchem
+    date            = Sat Nov 13 18:12:16 2021
+
+    compiled        = Sat_Nov_13_11:30:56_2021
+    source          = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = 9a824d52
+    ga revision     = 5.8.1
+    use scalapack   = T
+    input           = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/ch3f_notrans_cosmo/ch3f_notrans_cosmo.nw
     prefix          = ch3f_notrans_cosmo_dat.
     data base       = ./ch3f_notrans_cosmo_dat.db
     status          = startup
-    nproc           =        4
+    nproc           =        2
     time left       =     -1s
 
 
@@ -99,10 +100,10 @@ task dft property
            Memory information
            ------------------
 
-    heap     =   13107200 doubles =    100.0 Mbytes
-    stack    =   13107197 doubles =    100.0 Mbytes
-    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428797 doubles =    400.0 Mbytes
+    heap     =   73074072 doubles =    557.5 Mbytes
+    stack    =   73074073 doubles =    557.5 Mbytes
+    global   =   41756615 doubles =    318.6 Mbytes (distinct from heap & stack)
+    total    =  187904760 doubles =   1433.6 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -203,9 +204,6 @@ task dft property
 
 
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-6.8/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -335,19 +333,6 @@ task dft property
  dielectric constant -eps-     =  78.00
  screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -371,6 +356,19 @@ task dft property
  molecular surface =     65.836 angstrom**2
  molecular volume  =     37.565 angstrom**3
  G(cav/disp)       =      1.189 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -389,7 +387,7 @@ task dft property
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           This is a Direct SCF calculation.
           AO basis - number of functions:    35
                      number of shells:    23
@@ -432,7 +430,7 @@ task dft property
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -463,501 +461,501 @@ task dft property
 
  Grid_pts file          = ./ch3f_notrans_cosmo_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     18        Max. recs in file   =    766008
+ Max. records in memory =     35        Max. recs in file   = 506625431
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.88            12883624
-          Stack Space remaining (MW):       13.11            13106836
+           Heap Space remaining (MW):       43.46            43455856
+          Stack Space remaining (MW):       73.07            73073708
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -139.7045933620 -1.77D+02  1.78D-02  5.05D-01     0.3
- d= 0,ls=0.0,diis     2   -139.6932246572  1.14D-02  1.02D-02  6.68D-01     0.5
- d= 0,ls=0.0,diis     3   -139.7494357098 -5.62D-02  1.59D-03  3.42D-02     0.6
- d= 0,ls=0.0,diis     4   -139.7513770019 -1.94D-03  6.05D-04  1.59D-03     0.7
- d= 0,ls=0.0,diis     5   -139.7515473789 -1.70D-04  1.23D-04  7.02D-05     0.9
+ d= 0,ls=0.0,diis     1   -139.7045927837 -1.77D+02  1.78D-02  5.05D-01     0.4
+ d= 0,ls=0.0,diis     2   -139.6932240429  1.14D-02  1.02D-02  6.68D-01     0.6
+ d= 0,ls=0.0,diis     3   -139.7494357134 -5.62D-02  1.59D-03  3.42D-02     0.9
+ d= 0,ls=0.0,diis     4   -139.7513770007 -1.94D-03  6.05D-04  1.59D-03     1.1
+ d= 0,ls=0.0,diis     5   -139.7515473792 -1.70D-04  1.23D-04  7.02D-05     1.3
   Resetting Diis
- d= 0,ls=0.0,diis     6   -139.7515542169 -6.84D-06  5.14D-06  8.51D-08     1.0
- d= 0,ls=0.0,diis     7   -139.7515542262 -9.24D-09  3.97D-07  1.74D-10     1.2
+ d= 0,ls=0.0,diis     6   -139.7515542169 -6.84D-06  5.14D-06  8.52D-08     1.6
+ d= 0,ls=0.0,diis     7   -139.7515542262 -9.24D-09  3.96D-07  1.74D-10     1.9
  Alternative 1
- -atmefc- energy =       0.077356304312
- -elcefc- energy =      -0.087488067369
- -efcefc- energy =       0.005065881529
+ -atmefc- energy =       0.077325997765
+ -elcefc- energy =      -0.087408735488
+ -efcefc- energy =       0.005041368862
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.005065881529
- -allefc- energy =      -0.010131763057     -0.010131763057
- -ecos  - energy =       0.082422185840
+ -solnrg- energy =      -0.005041368862
+ -allefc- energy =      -0.010082737723     -0.010082737723
+ -ecos  - energy =       0.082367366627
  Alternative 2
- -atmefc- energy =       0.077356304312
- -elcefc- energy =      -0.087488067369
- -allefc- energy =      -0.010131763057
- -solnrg- energy =      -0.005065881529
- -ecos  - energy =       0.082422185840
+ -atmefc- energy =       0.077325997765
+ -elcefc- energy =      -0.087408735488
+ -allefc- energy =      -0.010082737723
+ -solnrg- energy =      -0.005041368862
+ -ecos  - energy =       0.082367366627
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.88            12883264
-          Stack Space remaining (MW):       13.11            13106836
+           Heap Space remaining (MW):       43.46            43455496
+          Stack Space remaining (MW):       73.07            73073708
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -139.7566201077 -5.07D-03  2.70D-03  2.10D-03     1.3
+ d= 0,ls=0.0,diis     1   -139.7565955951 -5.04D-03  2.68D-03  2.05D-03     2.3
  Alternative 1
- -atmefc- energy =       0.092432359214
- -elcefc- energy =      -0.105812100905
- -efcefc- energy =       0.006689870845
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.006689870845
- -allefc- energy =      -0.013379741691     -0.013379741691
- -ecos  - energy =       0.099122230059
+ -atmefc- energy =       0.092235633839
+ -elcefc- energy =      -0.105500012735
+ -efcefc- energy =       0.006632189448
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.006632189448
+ -allefc- energy =      -0.013264378896     -0.013264378896
+ -ecos  - energy =       0.098867823287
  Alternative 2
- -atmefc- energy =       0.092432359214
- -elcefc- energy =      -0.105812100905
- -allefc- energy =      -0.013379741691
- -solnrg- energy =      -0.006689870845
- -ecos  - energy =       0.099122230059
- d= 0,ls=0.0,diis     2   -139.7571912684 -5.71D-04  5.07D-04  1.65D-03     1.5
+ -atmefc- energy =       0.092235633839
+ -elcefc- energy =      -0.105500012735
+ -allefc- energy =      -0.013264378896
+ -solnrg- energy =      -0.006632189448
+ -ecos  - energy =       0.098867823287
+ d= 0,ls=0.0,diis     2   -139.7571545927 -5.59D-04  5.03D-04  1.62D-03     2.7
  Alternative 1
- -atmefc- energy =       0.090697426093
- -elcefc- energy =      -0.103622198199
- -efcefc- energy =       0.006462386053
+ -atmefc- energy =       0.090520009515
+ -elcefc- energy =      -0.103336509484
+ -efcefc- energy =       0.006408249984
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.006462386053
- -allefc- energy =      -0.012924772105     -0.012924772105
- -ecos  - energy =       0.097159812146
+ -solnrg- energy =      -0.006408249984
+ -allefc- energy =      -0.012816499969     -0.012816499969
+ -ecos  - energy =       0.096928259500
  Alternative 2
- -atmefc- energy =       0.090697426093
- -elcefc- energy =      -0.103622198199
- -allefc- energy =      -0.012924772105
- -solnrg- energy =      -0.006462386053
- -ecos  - energy =       0.097159812146
- d= 0,ls=0.0,diis     3   -139.7572992785 -1.08D-04  1.58D-04  2.43D-04     1.6
+ -atmefc- energy =       0.090520009515
+ -elcefc- energy =      -0.103336509484
+ -allefc- energy =      -0.012816499969
+ -solnrg- energy =      -0.006408249984
+ -ecos  - energy =       0.096928259500
+ d= 0,ls=0.0,diis     3   -139.7572605340 -1.06D-04  1.56D-04  2.38D-04     3.0
  Alternative 1
- -atmefc- energy =       0.091072505860
- -elcefc- energy =      -0.104141673971
- -efcefc- energy =       0.006534584055
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.006534584055
- -allefc- energy =      -0.013069168111     -0.013069168111
- -ecos  - energy =       0.097607089916
+ -atmefc- energy =       0.090871236871
+ -elcefc- energy =      -0.103827034476
+ -efcefc- energy =       0.006477898803
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.006477898803
+ -allefc- energy =      -0.012955797605     -0.012955797605
+ -ecos  - energy =       0.097349135674
  Alternative 2
- -atmefc- energy =       0.091072505860
- -elcefc- energy =      -0.104141673971
- -allefc- energy =      -0.013069168111
- -solnrg- energy =      -0.006534584055
- -ecos  - energy =       0.097607089916
- d= 0,ls=0.0,diis     4   -139.7573139610 -1.47D-05  4.63D-05  5.03D-06     1.8
+ -atmefc- energy =       0.090871236871
+ -elcefc- energy =      -0.103827034476
+ -allefc- energy =      -0.012955797605
+ -solnrg- energy =      -0.006477898803
+ -ecos  - energy =       0.097349135674
+ d= 0,ls=0.0,diis     4   -139.7572748783 -1.43D-05  4.60D-05  4.97D-06     3.2
  Alternative 1
- -atmefc- energy =       0.091321285326
- -elcefc- energy =      -0.104413469712
- -efcefc- energy =       0.006546092193
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.006546092193
- -allefc- energy =      -0.013092184386     -0.013092184386
- -ecos  - energy =       0.097867377519
+ -atmefc- energy =       0.091126310475
+ -elcefc- energy =      -0.104104598738
+ -efcefc- energy =       0.006489144131
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.006489144131
+ -allefc- energy =      -0.012978288263     -0.012978288263
+ -ecos  - energy =       0.097615454606
  Alternative 2
- -atmefc- energy =       0.091321285326
- -elcefc- energy =      -0.104413469712
- -allefc- energy =      -0.013092184386
- -solnrg- energy =      -0.006546092193
- -ecos  - energy =       0.097867377519
- d= 0,ls=0.0,diis     5   -139.7573143802 -4.19D-07  1.60D-05  1.70D-06     2.0
+ -atmefc- energy =       0.091126310475
+ -elcefc- energy =      -0.104104598738
+ -allefc- energy =      -0.012978288263
+ -solnrg- energy =      -0.006489144131
+ -ecos  - energy =       0.097615454606
+ d= 0,ls=0.0,diis     5   -139.7572752948 -4.17D-07  1.58D-05  1.67D-06     3.5
  Alternative 1
- -atmefc- energy =       0.091294675049
- -elcefc- energy =      -0.104392671693
- -efcefc- energy =       0.006548998322
+ -atmefc- energy =       0.091096851486
+ -elcefc- energy =      -0.104080803804
+ -efcefc- energy =       0.006491976159
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.006548998322
- -allefc- energy =      -0.013097996644     -0.013097996644
- -ecos  - energy =       0.097843673371
+ -solnrg- energy =      -0.006491976159
+ -allefc- energy =      -0.012983952318     -0.012983952318
+ -ecos  - energy =       0.097588827645
  Alternative 2
- -atmefc- energy =       0.091294675049
- -elcefc- energy =      -0.104392671693
- -allefc- energy =      -0.013097996644
- -solnrg- energy =      -0.006548998322
- -ecos  - energy =       0.097843673371
- d= 0,ls=0.0,diis     6   -139.7573145804 -2.00D-07  7.00D-07  1.29D-09     2.1
+ -atmefc- energy =       0.091096851486
+ -elcefc- energy =      -0.104080803804
+ -allefc- energy =      -0.012983952318
+ -solnrg- energy =      -0.006491976159
+ -ecos  - energy =       0.097588827645
+ d= 0,ls=0.0,diis     6   -139.7572754912 -1.96D-07  6.93D-07  1.24D-09     3.8
  Alternative 1
- -atmefc- energy =       0.091296310243
- -elcefc- energy =      -0.104394405569
- -efcefc- energy =       0.006549047663
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.006549047663
- -allefc- energy =      -0.013098095327     -0.013098095327
- -ecos  - energy =       0.097845357906
+ -atmefc- energy =       0.091098565583
+ -elcefc- energy =      -0.104082614528
+ -efcefc- energy =       0.006492024472
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.006492024472
+ -allefc- energy =      -0.012984048945     -0.012984048945
+ -ecos  - energy =       0.097590590056
  Alternative 2
- -atmefc- energy =       0.091296310243
- -elcefc- energy =      -0.104394405569
- -allefc- energy =      -0.013098095327
- -solnrg- energy =      -0.006549047663
- -ecos  - energy =       0.097845357906
- d= 0,ls=0.0,diis     7   -139.7573145806 -1.73D-10  5.09D-08  5.14D-12     2.3
-
-
-         Total DFT energy =     -139.757314580575
-      One electron energy =     -266.796244769567
-           Coulomb energy =      106.567131592445
-    Exchange-Corr. energy =      -17.043449356266
+ -atmefc- energy =       0.091098565583
+ -elcefc- energy =      -0.104082614528
+ -allefc- energy =      -0.012984048945
+ -solnrg- energy =      -0.006492024472
+ -ecos  - energy =       0.097590590056
+ d= 0,ls=0.0,diis     7   -139.7572754913 -1.67D-10  4.96D-08  5.04D-12     4.2
+
+
+         Total DFT energy =     -139.757275491325
+      One electron energy =     -266.795150021443
+           Coulomb energy =      106.566264315263
+    Exchange-Corr. energy =      -17.043382970106
  Nuclear repulsion energy =       37.417402594906
 
-             COSMO energy =        0.097845357906
+             COSMO energy =        0.097590590056
 
- Numeric. integr. density =       18.000000076383
+ Numeric. integr. density =       18.000000076241
 
-     Total iterative time =      2.2s
+     Total iterative time =      4.1s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -139.751554226187
-                 sol phase energy =      -139.757314580575
- (electrostatic) solvation energy =         0.005760354388 (    3.61 kcal/mol)
+                 gas phase energy =      -139.751554226170
+                 sol phase energy =      -139.757275491325
+ (electrostatic) solvation energy =         0.005721265155 (    3.59 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-2.464869D+01
-              MO Center= -3.4D-08, -4.0D-14,  1.4D+00, r^2= 1.2D-02
+ Vector    1  Occ=2.000000D+00  E=-2.464865D+01
+              MO Center= -1.5D-08, -6.5D-14,  1.4D+00, r^2= 1.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.547666  2 F  s                 15      0.471991  2 F  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.023408D+01
-              MO Center= -3.1D-07,  2.4D-14,  1.8D-04, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.023419D+01
+              MO Center= -1.4D-07,  7.4D-14,  1.8D-04, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.562836  1 C  s                  2      0.464022  1 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.197628D+00
-              MO Center= -2.7D-05, -7.2D-11,  1.2D+00, r^2= 4.2D-01
+ Vector    3  Occ=2.000000D+00  E=-1.197580D+00
+              MO Center= -7.6D-06, -1.5D-11,  1.2D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.575416  2 F  s                 23      0.461294  2 F  s          
-    15     -0.194606  2 F  s                  6      0.139378  1 C  s          
-    14     -0.120332  2 F  s                 22     -0.079900  2 F  pz         
-     9      0.065770  1 C  pz                 2     -0.052875  1 C  s          
-    26     -0.050522  2 F  pz                 5      0.046523  1 C  pz         
-
- Vector    4  Occ=2.000000D+00  E=-7.012958D-01
-              MO Center= -4.4D-04,  3.9D-10,  1.2D-01, r^2= 1.3D+00
+    19      0.575399  2 F  s                 23      0.461267  2 F  s          
+    15     -0.194598  2 F  s                  6      0.139423  1 C  s          
+    14     -0.120328  2 F  s                 22     -0.079938  2 F  pz         
+     9      0.065770  1 C  pz                 2     -0.052891  1 C  s          
+    26     -0.050587  2 F  pz                 5      0.046534  1 C  pz         
+
+ Vector    4  Occ=2.000000D+00  E=-7.014053D-01
+              MO Center= -2.6D-04,  3.4D-10,  1.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.466568  1 C  s                 10      0.310428  1 C  s          
-    23     -0.221248  2 F  s                 19     -0.191491  2 F  s          
-     2     -0.166921  1 C  s                 22     -0.129391  2 F  pz         
-     1     -0.104743  1 C  s                 18     -0.091415  2 F  pz         
-    26     -0.090617  2 F  pz                27      0.090721  3 H  s          
-
- Vector    5  Occ=2.000000D+00  E=-4.861011D-01
-              MO Center= -1.8D-02, -1.9D-08,  8.7D-01, r^2= 1.3D+00
+     6      0.466556  1 C  s                 10      0.310669  1 C  s          
+    23     -0.221184  2 F  s                 19     -0.191487  2 F  s          
+     2     -0.166925  1 C  s                 22     -0.129166  2 F  pz         
+     1     -0.104746  1 C  s                 18     -0.091248  2 F  pz         
+    30      0.090863  4 H  s                 33      0.090863  5 H  s          
+
+ Vector    5  Occ=2.000000D+00  E=-4.860605D-01
+              MO Center= -1.5D-02, -1.2D-08,  8.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.355013  2 F  pz                26      0.328028  2 F  pz         
-    18      0.248836  2 F  pz                 9     -0.243777  1 C  pz         
-     5     -0.155747  1 C  pz                10      0.130577  1 C  s          
-    23      0.116536  2 F  s                 19      0.110170  2 F  s          
-    13     -0.060588  1 C  pz                30      0.059035  4 H  s          
-
- Vector    6  Occ=2.000000D+00  E=-4.850784D-01
-              MO Center= -1.1D-01, -6.2D-07,  5.0D-01, r^2= 1.4D+00
+    22      0.355216  2 F  pz                26      0.327973  2 F  pz         
+    18      0.248958  2 F  pz                 9     -0.244002  1 C  pz         
+     5     -0.155821  1 C  pz                10      0.130297  1 C  s          
+    23      0.116949  2 F  s                 19      0.110444  2 F  s          
+    13     -0.060783  1 C  pz                30      0.058467  4 H  s          
+
+ Vector    6  Occ=2.000000D+00  E=-4.851369D-01
+              MO Center=  1.2D-01, -2.2D-08,  5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.274698  2 F  py                 8      0.265936  1 C  py         
-    25      0.246827  2 F  py                17      0.193451  2 F  py         
-    12      0.172206  1 C  py                 4      0.168329  1 C  py         
-    31      0.111700  4 H  s                 34     -0.111700  5 H  s          
-    30      0.106023  4 H  s                 33     -0.106023  5 H  s          
-
- Vector    7  Occ=2.000000D+00  E=-4.850666D-01
-              MO Center=  1.2D-01,  6.4D-07,  5.0D-01, r^2= 1.4D+00
+    20      0.274217  2 F  px                 7      0.265891  1 C  px         
+    24      0.246243  2 F  px                16      0.193092  2 F  px         
+    11      0.172357  1 C  px                 3      0.168290  1 C  px         
+    28      0.131100  3 H  s                 27      0.124648  3 H  s          
+    31     -0.062322  4 H  s                 34     -0.062322  5 H  s          
+
+ Vector    7  Occ=2.000000D+00  E=-4.851175D-01
+              MO Center= -1.1D-01,  3.4D-08,  5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.274411  2 F  px                 7      0.265638  1 C  px         
-    24      0.246505  2 F  px                16      0.193239  2 F  px         
-    11      0.172231  1 C  px                 3      0.168121  1 C  px         
-    28      0.131272  3 H  s                 27      0.124980  3 H  s          
-    31     -0.061734  4 H  s                 34     -0.061733  5 H  s          
-
- Vector    8  Occ=2.000000D+00  E=-3.450597D-01
-              MO Center= -1.3D-01,  1.3D-07,  6.9D-01, r^2= 1.5D+00
+    21      0.274468  2 F  py                 8      0.266090  1 C  py         
+    25      0.246519  2 F  py                17      0.193276  2 F  py         
+    12      0.172362  1 C  py                 4      0.168427  1 C  py         
+    31      0.111799  4 H  s                 34     -0.111799  5 H  s          
+    30      0.106100  4 H  s                 33     -0.106100  5 H  s          
+
+ Vector    8  Occ=2.000000D+00  E=-3.450884D-01
+              MO Center=  1.3D-01,  4.1D-07,  6.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.379232  2 F  py                21      0.355028  2 F  py         
-    17      0.256786  2 F  py                 8     -0.205616  1 C  py         
-    31     -0.194126  4 H  s                 34      0.194125  5 H  s          
-     4     -0.135722  1 C  py                30     -0.112661  4 H  s          
-    33      0.112661  5 H  s                 32     -0.083117  4 H  s          
-
- Vector    9  Occ=2.000000D+00  E=-3.450411D-01
-              MO Center=  1.3D-01, -1.3D-07,  6.9D-01, r^2= 1.5D+00
+    24      0.379493  2 F  px                20      0.355243  2 F  px         
+    16      0.256952  2 F  px                28     -0.223986  3 H  s          
+     7     -0.205354  1 C  px                 3     -0.135557  1 C  px         
+    27     -0.129995  3 H  s                 31      0.111939  4 H  s          
+    34      0.111938  5 H  s                 29     -0.095868  3 H  s          
+
+ Vector    9  Occ=2.000000D+00  E=-3.450755D-01
+              MO Center= -1.3D-01, -4.1D-07,  6.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.379286  2 F  px                20      0.355016  2 F  px         
-    16      0.256787  2 F  px                28     -0.223981  3 H  s          
-     7     -0.205652  1 C  px                 3     -0.135728  1 C  px         
-    27     -0.130106  3 H  s                 31      0.111974  4 H  s          
-    34      0.111974  5 H  s                 29     -0.095812  3 H  s          
-
- Vector   10  Occ=0.000000D+00  E= 6.121656D-02
-              MO Center= -3.3D-03,  6.4D-11, -3.8D-01, r^2= 4.7D+00
+    25      0.379414  2 F  py                21      0.355211  2 F  py         
+    17      0.256922  2 F  py                 8     -0.205413  1 C  py         
+    31     -0.194058  4 H  s                 34      0.194059  5 H  s          
+     4     -0.135602  1 C  py                30     -0.112590  4 H  s          
+    33      0.112590  5 H  s                 32     -0.083036  4 H  s          
+
+ Vector   10  Occ=0.000000D+00  E= 6.108169D-02
+              MO Center=  7.4D-05,  7.3D-11, -3.8D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.816642  1 C  s                 29     -0.909386  3 H  s          
-    32     -0.913750  4 H  s                 35     -0.913750  5 H  s          
-    13     -0.506505  1 C  pz                 6      0.183063  1 C  s          
-    23      0.143447  2 F  s                  9     -0.112217  1 C  pz         
-     5     -0.088915  1 C  pz                 2     -0.083253  1 C  s          
-
- Vector   11  Occ=0.000000D+00  E= 1.009164D-01
-              MO Center= -3.2D-03, -4.5D-10,  3.8D-02, r^2= 2.3D+00
+    10      1.817724  1 C  s                 29     -0.912576  3 H  s          
+    32     -0.912504  4 H  s                 35     -0.912504  5 H  s          
+    13     -0.504381  1 C  pz                 6      0.183343  1 C  s          
+    23      0.142022  2 F  s                  9     -0.112031  1 C  pz         
+     5     -0.088693  1 C  pz                 2     -0.083358  1 C  s          
+
+ Vector   11  Occ=0.000000D+00  E= 1.007988D-01
+              MO Center= -2.5D-03, -2.5D-10,  3.9D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.057065  1 C  pz                23     -0.826390  2 F  s          
-    10      0.821309  1 C  s                 26      0.498972  2 F  pz         
-     9      0.274969  1 C  pz                22      0.211712  2 F  pz         
-     6      0.194765  1 C  s                 32     -0.174271  4 H  s          
-    35     -0.174271  5 H  s                 19     -0.169981  2 F  s          
-
- Vector   12  Occ=0.000000D+00  E= 1.199310D-01
-              MO Center= -7.3D-01,  3.9D-08, -4.8D-01, r^2= 4.3D+00
+    13      1.058380  1 C  pz                23     -0.826503  2 F  s          
+    10      0.816775  1 C  s                 26      0.498686  2 F  pz         
+     9      0.274826  1 C  pz                22      0.211810  2 F  pz         
+     6      0.194610  1 C  s                 32     -0.171301  4 H  s          
+    35     -0.171301  5 H  s                 19     -0.169911  2 F  s          
+
+ Vector   12  Occ=0.000000D+00  E= 1.198885D-01
+              MO Center=  7.3D-01,  1.7D-08, -4.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.718550  4 H  s                 35     -1.718550  5 H  s          
-    12     -1.080110  1 C  py                 8     -0.254269  1 C  py         
-     4     -0.176475  1 C  py                25      0.104867  2 F  py         
-    31      0.053435  4 H  s                 34     -0.053435  5 H  s          
-    30      0.027943  4 H  s                 33     -0.027943  5 H  s          
-
- Vector   13  Occ=0.000000D+00  E= 1.200421D-01
-              MO Center=  7.4D-01, -3.9D-08, -4.8D-01, r^2= 4.3D+00
+    29      1.984227  3 H  s                 11     -1.078203  1 C  px         
+    32     -0.991189  4 H  s                 35     -0.991189  5 H  s          
+     7     -0.254555  1 C  px                 3     -0.176502  1 C  px         
+    24      0.104520  2 F  px                28      0.060313  3 H  s          
+    27      0.032287  3 H  s                 31     -0.030694  4 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 1.199019D-01
+              MO Center= -7.3D-01, -1.8D-08, -4.8D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.985857  3 H  s                 11     -1.078489  1 C  px         
-    32     -0.989668  4 H  s                 35     -0.989668  5 H  s          
-     7     -0.254472  1 C  px                 3     -0.176484  1 C  px         
-    24      0.104553  2 F  px                28      0.060397  3 H  s          
-    27      0.032346  3 H  s                 31     -0.030828  4 H  s          
-
- Vector   14  Occ=0.000000D+00  E= 3.128520D-01
-              MO Center=  2.2D-01, -4.9D-08,  4.1D-03, r^2= 2.9D+00
+    32      1.718375  4 H  s                 35     -1.718375  5 H  s          
+    12     -1.079840  1 C  py                 8     -0.254375  1 C  py         
+     4     -0.176490  1 C  py                25      0.104835  2 F  py         
+    31      0.053453  4 H  s                 34     -0.053453  5 H  s          
+    30      0.027960  4 H  s                 33     -0.027960  5 H  s          
+
+ Vector   14  Occ=0.000000D+00  E= 3.127024D-01
+              MO Center=  2.2D-01, -4.7D-07,  4.1D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.586219  1 C  py                31     -1.134232  4 H  s          
-    34      1.134232  5 H  s                 25     -0.269525  2 F  py         
-    32      0.178441  4 H  s                 35     -0.178441  5 H  s          
-    21     -0.103261  2 F  py                17     -0.083447  2 F  py         
-    30     -0.076611  4 H  s                 33      0.076611  5 H  s          
-
- Vector   15  Occ=0.000000D+00  E= 3.129577D-01
-              MO Center= -2.2D-01,  4.9D-08,  4.2D-03, r^2= 2.9D+00
+    12      1.586481  1 C  py                31     -1.134223  4 H  s          
+    34      1.134221  5 H  s                 25     -0.269675  2 F  py         
+    32      0.178242  4 H  s                 35     -0.178242  5 H  s          
+    21     -0.103190  2 F  py                17     -0.083435  2 F  py         
+    30     -0.076607  4 H  s                 33      0.076607  5 H  s          
+
+ Vector   15  Occ=0.000000D+00  E= 3.128075D-01
+              MO Center= -2.2D-01,  4.7D-07,  4.1D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.587162  1 C  px                28     -1.309868  3 H  s          
-    31      0.655010  4 H  s                 34      0.655010  5 H  s          
-    24     -0.269608  2 F  px                29      0.205164  3 H  s          
-    20     -0.103267  2 F  px                32     -0.101811  4 H  s          
-    35     -0.101811  5 H  s                 27     -0.088549  3 H  s          
-
- Vector   16  Occ=0.000000D+00  E= 4.319006D-01
-              MO Center=  6.0D-05, -1.0D-10, -1.2D-02, r^2= 2.0D+00
+    11      1.587170  1 C  px                28     -1.310295  3 H  s          
+    31      0.654676  4 H  s                 34      0.654679  5 H  s          
+    24     -0.269728  2 F  px                29      0.205038  3 H  s          
+    20     -0.103218  2 F  px                32     -0.101840  4 H  s          
+    35     -0.101841  5 H  s                 27     -0.088588  3 H  s          
+
+ Vector   16  Occ=0.000000D+00  E= 4.317580D-01
+              MO Center=  1.6D-04,  8.4D-12, -1.3D-02, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.222639  1 C  pz                 9     -0.792719  1 C  pz         
-     6     -0.517922  1 C  s                 28      0.406648  3 H  s          
-    31      0.405974  4 H  s                 34      0.405974  5 H  s          
-    10     -0.367604  1 C  s                 23     -0.311941  2 F  s          
-     5     -0.270297  1 C  pz                22     -0.235387  2 F  pz         
-
- Vector   17  Occ=0.000000D+00  E= 4.831906D-01
-              MO Center= -4.0D-04,  8.5D-12, -1.3D-01, r^2= 2.5D+00
+    13      1.222316  1 C  pz                 9     -0.792215  1 C  pz         
+     6     -0.517597  1 C  s                 28      0.408558  3 H  s          
+    31      0.407663  4 H  s                 34      0.407663  5 H  s          
+    10     -0.372506  1 C  s                 23     -0.310903  2 F  s          
+     5     -0.270172  1 C  pz                22     -0.235416  2 F  pz         
+
+ Vector   17  Occ=0.000000D+00  E= 4.830773D-01
+              MO Center= -6.7D-04,  9.9D-10, -1.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.805869  1 C  s                 28     -1.166140  3 H  s          
-    31     -1.167069  4 H  s                 34     -1.167069  5 H  s          
-     9     -0.467852  1 C  pz                23     -0.438800  2 F  s          
-    29      0.257324  3 H  s                 32      0.257039  4 H  s          
-    35      0.257039  5 H  s                  6      0.206403  1 C  s          
-
- Vector   18  Occ=0.000000D+00  E= 5.648696D-01
-              MO Center= -2.6D-01, -1.5D-07, -2.2D-01, r^2= 3.0D+00
+    10      1.804727  1 C  s                 28     -1.165239  3 H  s          
+    31     -1.166527  4 H  s                 34     -1.166527  5 H  s          
+     9     -0.468935  1 C  pz                23     -0.439385  2 F  s          
+    29      0.257990  3 H  s                 32      0.256873  4 H  s          
+    35      0.256873  5 H  s                  6      0.205995  1 C  s          
+
+ Vector   18  Occ=0.000000D+00  E= 5.647594D-01
+              MO Center=  2.6D-01, -6.9D-07, -2.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.918635  1 C  py                32     -1.676479  4 H  s          
-    35      1.676480  5 H  s                  8     -1.045108  1 C  py         
-    31      0.459397  4 H  s                 34     -0.459397  5 H  s          
-     4     -0.273449  1 C  py                25     -0.131074  2 F  py         
-    30      0.077366  4 H  s                 33     -0.077366  5 H  s          
-
- Vector   19  Occ=0.000000D+00  E= 5.648970D-01
-              MO Center=  2.6D-01,  1.5D-07, -2.2D-01, r^2= 3.0D+00
+    29     -1.935847  3 H  s                 11      1.919330  1 C  px         
+     7     -1.044995  1 C  px                32      0.968112  4 H  s          
+    35      0.968116  5 H  s                 28      0.529527  3 H  s          
+     3     -0.273424  1 C  px                31     -0.265514  4 H  s          
+    34     -0.265515  5 H  s                 24     -0.131201  2 F  px         
+
+ Vector   19  Occ=0.000000D+00  E= 5.647776D-01
+              MO Center= -2.6D-01,  6.9D-07, -2.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -1.935579  3 H  s                 11      1.919089  1 C  px         
-     7     -1.044995  1 C  px                32      0.968234  4 H  s          
-    35      0.968233  5 H  s                 28      0.530207  3 H  s          
-     3     -0.273428  1 C  px                31     -0.265042  4 H  s          
-    34     -0.265042  5 H  s                 24     -0.131114  2 F  px         
-
- Vector   20  Occ=0.000000D+00  E= 7.235712D-01
-              MO Center=  2.5D-04, -2.3D-10, -3.1D-01, r^2= 2.9D+00
+    12      1.918662  1 C  py                32     -1.676685  4 H  s          
+    35      1.676683  5 H  s                  8     -1.045075  1 C  py         
+    31      0.459458  4 H  s                 34     -0.459457  5 H  s          
+     4     -0.273443  1 C  py                25     -0.131145  2 F  py         
+    30      0.077369  4 H  s                 33     -0.077369  5 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 7.234186D-01
+              MO Center= -1.4D-04, -3.3D-10, -3.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      5.056716  1 C  s                  6     -2.050856  1 C  s          
-    29     -0.941106  3 H  s                 32     -0.940982  4 H  s          
-    35     -0.940982  5 H  s                 13     -0.580879  1 C  pz         
-    23     -0.491696  2 F  s                 26      0.459607  2 F  pz         
-    28     -0.445840  3 H  s                 31     -0.445997  4 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 1.005342D+00
-              MO Center=  6.1D-05, -2.1D-10,  1.8D+00, r^2= 9.6D-01
+    10      5.057190  1 C  s                  6     -2.051135  1 C  s          
+    29     -0.940578  3 H  s                 32     -0.941319  4 H  s          
+    35     -0.941319  5 H  s                 13     -0.580236  1 C  pz         
+    23     -0.492109  2 F  s                 26      0.459284  2 F  pz         
+    28     -0.445981  3 H  s                 31     -0.445983  4 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.005742D+00
+              MO Center=  6.0D-05, -5.8D-10,  1.8D+00, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.344295  2 F  pz                22     -0.724379  2 F  pz         
-     6      0.604697  1 C  s                 19     -0.422575  2 F  s          
-     9      0.399761  1 C  pz                10     -0.317452  1 C  s          
-    23      0.282210  2 F  s                 18     -0.216822  2 F  pz         
-    13     -0.092510  1 C  pz                15      0.075856  2 F  s          
-
- Vector   22  Occ=0.000000D+00  E= 1.041176D+00
-              MO Center=  4.1D-02, -2.8D-08,  1.4D+00, r^2= 1.4D+00
+    26      1.344429  2 F  pz                22     -0.724304  2 F  pz         
+     6      0.604165  1 C  s                 19     -0.422736  2 F  s          
+     9      0.399807  1 C  pz                10     -0.315855  1 C  s          
+    23      0.282184  2 F  s                 18     -0.216806  2 F  pz         
+    13     -0.092689  1 C  pz                15      0.075882  2 F  s          
+
+ Vector   22  Occ=0.000000D+00  E= 1.041231D+00
+              MO Center=  4.1D-02, -1.2D-07,  1.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.338599  2 F  py                21     -0.784725  2 F  py         
-    12     -0.758011  1 C  py                31      0.297012  4 H  s          
-    34     -0.297012  5 H  s                 17     -0.260524  2 F  py         
-    32      0.120549  4 H  s                 35     -0.120548  5 H  s          
-     8     -0.060658  1 C  py         
-
- Vector   23  Occ=0.000000D+00  E= 1.041205D+00
-              MO Center= -4.1D-02,  2.8D-08,  1.4D+00, r^2= 1.4D+00
+    25      1.338571  2 F  py                21     -0.784728  2 F  py         
+    12     -0.757748  1 C  py                31      0.296936  4 H  s          
+    34     -0.296936  5 H  s                 17     -0.260529  2 F  py         
+    32      0.120482  4 H  s                 35     -0.120482  5 H  s          
+     8     -0.060714  1 C  py         
+
+ Vector   23  Occ=0.000000D+00  E= 1.041252D+00
+              MO Center= -4.1D-02,  1.2D-07,  1.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.338657  2 F  px                20     -0.784725  2 F  px         
-    11     -0.758334  1 C  px                28      0.342865  3 H  s          
-    16     -0.260521  2 F  px                31     -0.171708  4 H  s          
-    34     -0.171709  5 H  s                 29      0.139269  3 H  s          
-    32     -0.069806  4 H  s                 35     -0.069806  5 H  s          
-
- Vector   24  Occ=0.000000D+00  E= 1.693419D+00
-              MO Center= -5.6D-05,  1.9D-10,  9.9D-01, r^2= 1.3D+00
+    24      1.338634  2 F  px                20     -0.784730  2 F  px         
+    11     -0.758129  1 C  px                28      0.342820  3 H  s          
+    16     -0.260525  2 F  px                31     -0.171639  4 H  s          
+    34     -0.171640  5 H  s                 29      0.139247  3 H  s          
+    32     -0.069750  4 H  s                 35     -0.069751  5 H  s          
+
+ Vector   24  Occ=0.000000D+00  E= 1.693453D+00
+              MO Center= -8.9D-05,  2.8D-10,  9.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -3.003343  2 F  s                 10      2.737543  1 C  s          
-    19      1.780106  2 F  s                 26      1.352571  2 F  pz         
-     9      0.658000  1 C  pz                13      0.484206  1 C  pz         
-    28     -0.464482  3 H  s                 31     -0.464794  4 H  s          
-    34     -0.464794  5 H  s                 22     -0.291160  2 F  pz         
-
- Vector   25  Occ=0.000000D+00  E= 2.189059D+00
-              MO Center= -6.2D-03, -1.5D-08, -3.3D-01, r^2= 2.1D+00
+    23     -3.003304  2 F  s                 10      2.737448  1 C  s          
+    19      1.780070  2 F  s                 26      1.352657  2 F  pz         
+     9      0.658053  1 C  pz                13      0.484211  1 C  pz         
+    28     -0.464379  3 H  s                 31     -0.464732  4 H  s          
+    34     -0.464732  5 H  s                 22     -0.291186  2 F  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 2.188914D+00
+              MO Center= -7.0D-04,  1.7D-10, -3.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.465278  4 H  s                 34      1.465278  5 H  s          
-    28      1.453891  3 H  s                 10     -1.301014  1 C  s          
-    30     -0.870121  4 H  s                 33     -0.870121  5 H  s          
-    27     -0.862823  3 H  s                 23      0.466673  2 F  s          
-     9      0.386542  1 C  pz                 5     -0.329152  1 C  pz         
-
- Vector   26  Occ=0.000000D+00  E= 2.206013D+00
-              MO Center= -5.2D-01, -4.8D-07, -3.6D-01, r^2= 1.8D+00
+    28      1.460541  3 H  s                 31      1.462060  4 H  s          
+    34      1.462060  5 H  s                 10     -1.301306  1 C  s          
+    27     -0.867154  3 H  s                 30     -0.867984  4 H  s          
+    33     -0.867984  5 H  s                 23      0.466855  2 F  s          
+     9      0.386456  1 C  pz                 5     -0.329080  1 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 2.205884D+00
+              MO Center=  5.2D-01, -1.2D-06, -3.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.534275  4 H  s                 34     -1.534276  5 H  s          
-    30     -1.002673  4 H  s                 33      1.002674  5 H  s          
-    32     -0.846118  4 H  s                 35      0.846119  5 H  s          
-     8     -0.702829  1 C  py                 4      0.494421  1 C  py         
-    12      0.115230  1 C  py                25      0.053685  2 F  py         
-
- Vector   27  Occ=0.000000D+00  E= 2.206092D+00
-              MO Center=  5.2D-01,  4.9D-07, -3.6D-01, r^2= 1.8D+00
+    28      1.772131  3 H  s                 27     -1.158101  3 H  s          
+    29     -0.977069  3 H  s                 31     -0.885125  4 H  s          
+    34     -0.885129  5 H  s                  7     -0.703172  1 C  px         
+    30      0.578402  4 H  s                 33      0.578405  5 H  s          
+     3      0.494623  1 C  px                32      0.488197  4 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 2.205897D+00
+              MO Center= -5.2D-01,  1.2D-06, -3.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      1.777508  3 H  s                 27     -1.161277  3 H  s          
-    29     -0.978055  3 H  s                 31     -0.879696  4 H  s          
-    34     -0.879695  5 H  s                  7     -0.703245  1 C  px         
-    30      0.575174  4 H  s                 33      0.575173  5 H  s          
-     3      0.494665  1 C  px                32      0.487234  4 H  s          
-
- Vector   28  Occ=0.000000D+00  E= 2.779132D+00
-              MO Center=  2.0D-05,  1.2D-11, -1.1D-01, r^2= 8.4D-01
+    31      1.534287  4 H  s                 34     -1.534285  5 H  s          
+    30     -1.002679  4 H  s                 33      1.002677  5 H  s          
+    32     -0.846119  4 H  s                 35      0.846118  5 H  s          
+     8     -0.702818  1 C  py                 4      0.494408  1 C  py         
+    12      0.115219  1 C  py                25      0.053690  2 F  py         
+
+ Vector   28  Occ=0.000000D+00  E= 2.778984D+00
+              MO Center=  1.3D-05,  2.2D-11, -1.1D-01, r^2= 8.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.664096  1 C  pz                 5     -1.306811  1 C  pz         
-    10      1.068084  1 C  s                 13     -0.710248  1 C  pz         
-    28     -0.426739  3 H  s                 31     -0.426750  4 H  s          
-    34     -0.426750  5 H  s                 26      0.295200  2 F  pz         
-    27      0.285410  3 H  s                 30      0.285423  4 H  s          
-
- Vector   29  Occ=0.000000D+00  E= 2.840099D+00
-              MO Center=  1.5D-02, -2.2D-08,  5.5D-03, r^2= 9.2D-01
+     9      1.664111  1 C  pz                 5     -1.306829  1 C  pz         
+    10      1.068058  1 C  s                 13     -0.710250  1 C  pz         
+    28     -0.426607  3 H  s                 31     -0.426689  4 H  s          
+    34     -0.426689  5 H  s                 26      0.295208  2 F  pz         
+    27      0.285327  3 H  s                 30      0.285401  4 H  s          
+
+ Vector   29  Occ=0.000000D+00  E= 2.839980D+00
+              MO Center=  1.5D-02, -6.0D-08,  5.5D-03, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.598790  1 C  py                 4     -1.258818  1 C  py         
-    12     -1.100493  1 C  py                30     -0.532164  4 H  s          
-    33      0.532164  5 H  s                 31      0.417536  4 H  s          
-    34     -0.417536  5 H  s                 32      0.365162  4 H  s          
-    35     -0.365162  5 H  s                 25      0.046695  2 F  py         
-
- Vector   30  Occ=0.000000D+00  E= 2.840219D+00
-              MO Center= -1.5D-02,  2.2D-08,  5.5D-03, r^2= 9.2D-01
+     8      1.598800  1 C  py                 4     -1.258823  1 C  py         
+    12     -1.100500  1 C  py                30     -0.532155  4 H  s          
+    33      0.532154  5 H  s                 31      0.417515  4 H  s          
+    34     -0.417514  5 H  s                 32      0.365187  4 H  s          
+    35     -0.365186  5 H  s                 25      0.046693  2 F  py         
+
+ Vector   30  Occ=0.000000D+00  E= 2.840090D+00
+              MO Center= -1.5D-02,  6.0D-08,  5.5D-03, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.598573  1 C  px                 3     -1.258722  1 C  px         
-    11     -1.100571  1 C  px                27     -0.614688  3 H  s          
-    28      0.482538  3 H  s                 29      0.421348  3 H  s          
-    30      0.307399  4 H  s                 33      0.307400  5 H  s          
-    31     -0.241268  4 H  s                 34     -0.241269  5 H  s          
-
- Vector   31  Occ=0.000000D+00  E= 6.083909D+00
-              MO Center=  2.5D-03,  1.6D-08,  1.4D+00, r^2= 3.6D-01
+     7      1.598604  1 C  px                 3     -1.258742  1 C  px         
+    11     -1.100585  1 C  px                27     -0.614626  3 H  s          
+    28      0.482439  3 H  s                 29      0.421415  3 H  s          
+    30      0.307392  4 H  s                 33      0.307394  5 H  s          
+    31     -0.241257  4 H  s                 34     -0.241259  5 H  s          
+
+ Vector   31  Occ=0.000000D+00  E= 6.083968D+00
+              MO Center=  2.5D-03,  1.7D-08,  1.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.412949  2 F  py                17     -1.250990  2 F  py         
-    25     -0.631065  2 F  py                12      0.276504  1 C  py         
-    31     -0.078595  4 H  s                 34      0.078595  5 H  s          
-     8     -0.071236  1 C  py                32     -0.064279  4 H  s          
-    35      0.064279  5 H  s                  4      0.050627  1 C  py         
-
- Vector   32  Occ=0.000000D+00  E= 6.083925D+00
-              MO Center= -2.5D-03, -1.6D-08,  1.4D+00, r^2= 3.6D-01
+    21      1.412950  2 F  py                17     -1.250989  2 F  py         
+    25     -0.631063  2 F  py                12      0.276491  1 C  py         
+    31     -0.078591  4 H  s                 34      0.078592  5 H  s          
+     8     -0.071229  1 C  py                32     -0.064276  4 H  s          
+    35      0.064276  5 H  s                  4      0.050624  1 C  py         
+
+ Vector   32  Occ=0.000000D+00  E= 6.083979D+00
+              MO Center= -2.5D-03, -1.7D-08,  1.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.412956  2 F  px                16     -1.250990  2 F  px         
-    24     -0.631087  2 F  px                11      0.276573  1 C  px         
-    28     -0.090721  3 H  s                 29     -0.074204  3 H  s          
-     7     -0.071238  1 C  px                 3      0.050628  1 C  px         
-    31      0.045467  4 H  s                 34      0.045467  5 H  s          
+    24     -0.631084  2 F  px                11      0.276561  1 C  px         
+    28     -0.090718  3 H  s                 29     -0.074205  3 H  s          
+     7     -0.071232  1 C  px                 3      0.050625  1 C  px         
+    31      0.045466  4 H  s                 34      0.045465  5 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 6.098646D+00
-              MO Center=  1.3D-06, -1.1D-10,  1.4D+00, r^2= 3.7D-01
+ Vector   33  Occ=0.000000D+00  E= 6.098767D+00
+              MO Center=  7.1D-06, -1.2D-10,  1.4D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.446174  2 F  pz                18     -1.256687  2 F  pz         
-    26     -0.715007  2 F  pz                23      0.341283  2 F  s          
-    10     -0.319326  1 C  s                 13     -0.179035  1 C  pz         
-    19     -0.158127  2 F  s                  9      0.085692  1 C  pz         
-     5     -0.075738  1 C  pz                29      0.029685  3 H  s          
-
- Vector   34  Occ=0.000000D+00  E= 2.331020D+01
-              MO Center= -3.0D-06, -3.8D-13, -1.3D-03, r^2= 9.6D-02
+    22      1.446190  2 F  pz                18     -1.256683  2 F  pz         
+    26     -0.715050  2 F  pz                23      0.341312  2 F  s          
+    10     -0.319372  1 C  s                 13     -0.179034  1 C  pz         
+    19     -0.158131  2 F  s                  9      0.085666  1 C  pz         
+     5     -0.075731  1 C  pz                29      0.029677  3 H  s          
+
+ Vector   34  Occ=0.000000D+00  E= 2.331008D+01
+              MO Center= -3.2D-06, -3.3D-13, -1.3D-03, r^2= 9.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2     -2.173141  1 C  s                  1      2.026011  1 C  s          
-    10     -0.503257  1 C  s                  6      0.468658  1 C  s          
-    29      0.100367  3 H  s                 32      0.100416  4 H  s          
-    35      0.100416  5 H  s                 13      0.047401  1 C  pz         
-    26      0.028719  2 F  pz         
+    10     -0.503255  1 C  s                  6      0.468658  1 C  s          
+    29      0.100366  3 H  s                 32      0.100416  4 H  s          
+    35      0.100416  5 H  s                 13      0.047399  1 C  pz         
+    26      0.028720  2 F  pz         
 
- Vector   35  Occ=0.000000D+00  E= 6.671980D+01
-              MO Center= -1.9D-07,  2.8D-14,  1.4D+00, r^2= 2.7D-02
+ Vector   35  Occ=0.000000D+00  E= 6.671984D+01
+              MO Center= -2.0D-07, -1.9D-12,  1.4D+00, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15     -2.394457  2 F  s                 14      2.325824  2 F  s          
     23     -0.235720  2 F  s                 19      0.209429  2 F  s          
-    10      0.167168  1 C  s                 26      0.072402  2 F  pz         
+    10      0.167168  1 C  s                 26      0.072401  2 F  pz         
     13      0.048851  1 C  pz                28     -0.033137  3 H  s          
     31     -0.033151  4 H  s                 34     -0.033151  5 H  s          
 
@@ -979,24 +977,22 @@ task dft property
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -9.000000     -9.000000     18.000000
 
-     1   1 0 0      0.000669      0.000334      0.000334      0.000000
-     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 0 1     -0.990887    -11.264047    -11.264047     21.537207
+     1   1 0 0     -0.000057     -0.000028     -0.000028      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -0.989256    -11.263231    -11.263231     21.537207
 
-     2   2 0 0     -8.697129     -7.178947     -7.178947      5.660765
+     2   2 0 0     -8.698009     -7.179387     -7.179387      5.660765
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1     -0.000944     -0.000472     -0.000472      0.000000
-     2   0 2 0     -8.698443     -7.177862     -7.177862      5.657280
+     2   1 0 1     -0.000573     -0.000287     -0.000287      0.000000
+     2   0 2 0     -8.698099     -7.177690     -7.177690      5.657280
      2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2    -11.632428    -37.208906    -37.208906     62.785385
+     2   0 0 2    -11.629453    -37.207419    -37.207419     62.785385
 
 
           -----------------------------------------
           Chemical Shielding Tensors (GIAO, in ppm)
           -----------------------------------------
 
-    0 giaofock schwarz done =     100.00%
-    0 giaofock schwarz done =     100.00%
                                 NWChem CPHF Module
                                 ------------------
 
@@ -1015,19 +1011,6 @@ task dft property
  dielectric constant -eps-     =  78.00
  screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -1051,6 +1034,19 @@ task dft property
  molecular surface =     65.836 angstrom**2
  molecular volume  =     37.565 angstrom**3
  G(cav/disp)       =      1.189 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -1064,7 +1060,7 @@ task dft property
   max iterations   =       50
   max subspace     =       30
 
- SCF residual:    2.0295111443191895E-007
+ SCF residual:    1.9901462536081851E-007
 
 
 Iterative solution of linear equations
@@ -1073,166 +1069,166 @@ Iterative solution of linear equations
   Maximum subspace       30
         Iterations       50
        Convergence  1.0D-04
-        Start time      3.7
+        Start time      6.6
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      3    2.18D-01       4.2
-     2      6    5.89D-03       4.8
-     3      9    4.27D-04       5.4
-     4     12    2.06D-05       6.0
+     1      3    2.19D-01       7.5
+     2      6    5.88D-03       8.3
+     3      9    4.27D-04       9.1
+     4     12    2.06D-05      10.1
 
  Wrote CPHF data to ./ch3f_notrans_cosmo_dat.shieldcphf
 
  Calc. par tensor-> nonrel
       Atom:    1  C 
         Diamagnetic
-    243.2540     -0.0000     -0.0018
-     -0.0000    243.2765      0.0000
-     -0.0018      0.0000    258.4031
+    243.2752      0.0000     -0.0052
+      0.0000    243.2847      0.0000
+     -0.0052      0.0000    258.4060
 
         Paramagnetic
-   -160.8460     -0.0000     -0.0696
-     -0.0000   -160.8780     -0.0000
-     -0.0696     -0.0000    -68.8220
+   -160.8018     -0.0000     -0.0699
+     -0.0000   -160.8079     -0.0000
+     -0.0699     -0.0000    -68.7727
 
         Total Shielding Tensor
-     82.4080     -0.0000     -0.0714
-     -0.0000     82.3984     -0.0000
-     -0.0714     -0.0000    189.5811
+     82.4734     -0.0000     -0.0751
+     -0.0000     82.4768     -0.0000
+     -0.0751     -0.0000    189.6333
 
-           isotropic =     118.1292
-          anisotropy =     107.1780
+           isotropic =     118.1945
+          anisotropy =     107.1583
 
           Principal Components and Axis System
                  1           2           3
-              189.5812     82.4079     82.3984
+              189.6334     82.4768     82.4733
 
-      1        -0.0007      1.0000      0.0000
-      2        -0.0000     -0.0000      1.0000
-      3         1.0000      0.0007      0.0000
+      1        -0.0007     -0.0000      1.0000
+      2        -0.0000      1.0000      0.0000
+      3         1.0000      0.0000      0.0007
 
 
 
       Atom:    2  F 
         Diamagnetic
-    466.2486      0.0000      0.0079
-      0.0000    466.2469      0.0000
-      0.0079      0.0000    493.9760
+    466.2166      0.0000      0.0057
+      0.0000    466.2154      0.0000
+      0.0057      0.0000    493.9763
 
         Paramagnetic
-     29.6553     -0.0000     -0.0932
-     -0.0000     29.6521      0.0000
-     -0.0932      0.0000    -75.8267
+     29.6241      0.0000     -0.0872
+      0.0000     29.5420      0.0000
+     -0.0872      0.0000    -75.8759
 
         Total Shielding Tensor
-    495.9039     -0.0000     -0.0853
-     -0.0000    495.8990      0.0000
-     -0.0853      0.0000    418.1494
+    495.8407      0.0000     -0.0815
+      0.0000    495.7573      0.0000
+     -0.0815      0.0000    418.1005
 
-           isotropic =     469.9841
-          anisotropy =      38.8799
+           isotropic =     469.8995
+          anisotropy =      38.9119
 
           Principal Components and Axis System
                  1           2           3
-              495.9040    495.8990    418.1493
+              495.8408    495.7573    418.1004
 
-      1         1.0000      0.0000      0.0011
-      2        -0.0000      1.0000     -0.0000
-      3        -0.0011     -0.0000      1.0000
+      1         1.0000     -0.0000      0.0010
+      2         0.0000      1.0000     -0.0000
+      3        -0.0010      0.0000      1.0000
 
 
 
       Atom:    3  H 
         Diamagnetic
-     35.4589     -0.0000     -6.1017
-     -0.0000     22.8842      0.0000
-     -6.1017      0.0000     28.6886
+     35.4669      0.0000     -6.1013
+      0.0000     22.8916      0.0000
+     -6.1013      0.0000     28.6956
 
         Paramagnetic
-     -7.2693      0.0000      3.3321
-      0.0000      2.3625     -0.0000
-      3.3321     -0.0000      2.8260
+     -7.2683      0.0000      3.3321
+      0.0000      2.3619     -0.0000
+      3.3321     -0.0000      2.8251
 
         Total Shielding Tensor
-     28.1896      0.0000     -2.7697
-      0.0000     25.2467     -0.0000
-     -2.7697     -0.0000     31.5146
+     28.1986      0.0000     -2.7693
+      0.0000     25.2536     -0.0000
+     -2.7693     -0.0000     31.5207
 
-           isotropic =      28.3170
-          anisotropy =       7.1482
+           isotropic =      28.3243
+          anisotropy =       7.1469
 
           Principal Components and Axis System
                  1           2           3
-               33.0825     26.6218     25.2467
+               33.0889     26.6304     25.2536
 
-      1        -0.4926      0.8702     -0.0000
+      1        -0.4928      0.8702     -0.0000
       2        -0.0000      0.0000      1.0000
-      3         0.8702      0.4926     -0.0000
+      3         0.8702      0.4928     -0.0000
 
 
 
       Atom:    4  H 
         Diamagnetic
-     26.0410     -5.4456      3.0509
-     -5.4456     32.3305     -5.2839
-      3.0509     -5.2839     28.7067
+     26.0415     -5.4474      3.0510
+     -5.4474     32.3305     -5.2845
+      3.0510     -5.2845     28.7041
 
         Paramagnetic
-     -0.0501      4.1751     -1.6675
-      4.1751     -4.8690      2.8891
-     -1.6675      2.8891      2.8207
+     -0.0480      4.1748     -1.6674
+      4.1748     -4.8649      2.8884
+     -1.6674      2.8884      2.8191
 
         Total Shielding Tensor
-     25.9909     -1.2704      1.3835
-     -1.2704     27.4616     -2.3948
-      1.3835     -2.3948     31.5274
+     25.9935     -1.2727      1.3835
+     -1.2727     27.4656     -2.3961
+      1.3835     -2.3961     31.5232
 
-           isotropic =      28.3266
-          anisotropy =       7.1448
+           isotropic =      28.3274
+          anisotropy =       7.1424
 
           Principal Components and Axis System
                  1           2           3
-               33.0899     26.6317     25.2584
+               33.0890     26.6340     25.2593
 
-      1         0.2459     -0.4342      0.8666
-      2        -0.4260      0.7547      0.4990
-      3         0.8707      0.4919     -0.0006
+      1         0.2462     -0.4345      0.8664
+      2        -0.4266      0.7541      0.4994
+      3         0.8703      0.4925     -0.0003
 
 
 
       Atom:    5  H 
         Diamagnetic
-     26.0410      5.4456      3.0509
-      5.4456     32.3305      5.2839
-      3.0509      5.2839     28.7067
+     26.0415      5.4474      3.0510
+      5.4474     32.3305      5.2845
+      3.0510      5.2845     28.7041
 
         Paramagnetic
-     -0.0501     -4.1751     -1.6675
-     -4.1751     -4.8690     -2.8891
-     -1.6675     -2.8891      2.8207
+     -0.0480     -4.1748     -1.6674
+     -4.1748     -4.8649     -2.8884
+     -1.6674     -2.8884      2.8191
 
         Total Shielding Tensor
-     25.9909      1.2704      1.3835
-      1.2704     27.4616      2.3948
-      1.3835      2.3948     31.5274
+     25.9935      1.2727      1.3835
+      1.2727     27.4656      2.3961
+      1.3835      2.3961     31.5232
 
-           isotropic =      28.3266
-          anisotropy =       7.1448
+           isotropic =      28.3274
+          anisotropy =       7.1424
 
           Principal Components and Axis System
                  1           2           3
-               33.0899     26.6317     25.2584
+               33.0890     26.6340     25.2593
 
-      1         0.2459      0.4342      0.8666
-      2         0.4260      0.7547     -0.4990
-      3         0.8707     -0.4919     -0.0006
+      1         0.2462      0.4345      0.8664
+      2         0.4266      0.7541     -0.4994
+      3         0.8703     -0.4925     -0.0003
 
 
 
 
- Task  times  cpu:        6.1s     wall:        6.1s
+ Task  times  cpu:       10.2s     wall:       10.2s
 
 
                                 NWChem Input Module
@@ -1249,25 +1245,31 @@ Iterative solution of linear equations
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  743      743     2.10e+05 1829     1.13e+05  136        0     1872     
-number of processes/call 1.01e+00 1.73e+00 1.05e+00 0.00e+00 0.00e+00
-bytes total:             2.62e+07 2.59e+06 1.75e+07 5.41e+03 0.00e+00 1.50e+04
-bytes remote:            5.22e+06 6.18e+05 5.10e+06 -4.39e+03 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 216800 bytes
+calls:  697      682     3.76e+05 3152     2.10e+05  200        0      868     
+number of processes/call 1.77e+13 -7.72e+13 2.83e+12 0.00e+00 0.00e+00
+bytes total:             3.71e+07 3.90e+06 2.90e+07 9.80e+03 0.00e+00 6.94e+03
+bytes remote:            6.94e+06 2.66e+05 1.21e+07 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 375480 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
-MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+heap block 'gridpts', handle 105, address 0x7fa366c049b8:
+	type of elements:		double precision
+	number of elements:		29185714
+	address of client space:	0x7fa366c04a40
+	index for client space:		17541886655433
+	total number of bytes:		233485856
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         0	         0
-	maximum number of blocks	        29	        51
-	current total bytes		         0	         0
-	maximum total bytes		   1791224	  22511624
-	maximum total K-bytes		      1792	     22512
-	maximum total M-bytes		         2	        23
+	current number of blocks	         1	         0
+	maximum number of blocks	        30	        59
+	current total bytes		 233485856	         0
+	maximum total bytes		 236948376	  22511656
+	maximum total K-bytes		    236949	     22512
+	maximum total M-bytes		       237	        23
 
 
                                      CITATION
@@ -1275,33 +1277,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
-       M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
-      R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
-      R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
-            J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        6.1s     wall:        6.2s
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       10.3s     wall:       10.3s
diff --git a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out
index 4856054778a..a8e53ed0af6 100644
--- a/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out
+++ b/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.out
@@ -1,4 +1,4 @@
- argument  1 = ch3f_trans_cam_nmr.nw
+ argument  1 = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw
 
 
 
@@ -57,15 +57,15 @@ task dft property
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2017
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -90,20 +90,21 @@ task dft property
            Job information
            ---------------
 
-    hostname        = kohn
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Sep 20 11:29:39 2017
-
-    compiled        = Wed_Sep_20_10:10:43_2017
-    source          = /home/niri/nwchem/nwchem-6.8
-    nwchem branch   = 6.8
-    nwchem revision = 29444
-    ga revision     = N/A
-    input           = ch3f_trans_cam_nmr.nw
+    hostname        = we27962
+    program         = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/bin/MACX64/nwchem
+    date            = Sat Nov 13 18:11:46 2021
+
+    compiled        = Sat_Nov_13_11:30:56_2021
+    source          = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = 9a824d52
+    ga revision     = 5.8.1
+    use scalapack   = T
+    input           = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/ch3f_trans_cam_nmr/ch3f_trans_cam_nmr.nw
     prefix          = ch3f_trans_cam_nmr.
     data base       = ./ch3f_trans_cam_nmr.db
     status          = startup
-    nproc           =        4
+    nproc           =        2
     time left       =     -1s
 
 
@@ -111,10 +112,10 @@ task dft property
            Memory information
            ------------------
 
-    heap     =   13107200 doubles =    100.0 Mbytes
-    stack    =   13107197 doubles =    100.0 Mbytes
-    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428797 doubles =    400.0 Mbytes
+    heap     =   73074072 doubles =    557.5 Mbytes
+    stack    =   73074073 doubles =    557.5 Mbytes
+    global   =   41756615 doubles =    318.6 Mbytes (distinct from heap & stack)
+    total    =  187904760 doubles =   1433.6 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -215,9 +216,6 @@ task dft property
 
 
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-6.8/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -349,7 +347,7 @@ task dft property
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           This is a Direct SCF calculation.
           AO basis - number of functions:    35
                      number of shells:    23
@@ -397,7 +395,7 @@ task dft property
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -428,38 +426,34 @@ task dft property
 
  Grid_pts file          = ./ch3f_trans_cam_nmr.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     18        Max. recs in file   =    765997
+ Max. records in memory =     35        Max. recs in file   = 506625431
 
- Grid integrated density:      17.999997603676
- Requested integration accuracy:   0.10E-06
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.89            12885352
-          Stack Space remaining (MW):       13.11            13106836
+           Heap Space remaining (MW):       43.46            43457240
+          Stack Space remaining (MW):       73.07            73073708
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -139.6531679185 -1.77D+02  1.43D-02  5.15D-01     0.5
- Grid integrated density:      17.999997617288
- Requested integration accuracy:   0.10E-06
- d= 0,ls=0.0,diis     2   -139.6666941707 -1.35D-02  7.27D-03  3.99D-01     0.7
- d= 0,ls=0.0,diis     3   -139.6973921489 -3.07D-02  1.42D-03  2.70D-02     1.0
- d= 0,ls=0.0,diis     4   -139.6990027154 -1.61D-03  3.72D-04  7.74D-04     1.3
- d= 0,ls=0.0,diis     5   -139.6990819636 -7.92D-05  7.21D-05  2.51D-05     1.6
+ d= 0,ls=0.0,diis     1   -139.6531680749 -1.77D+02  1.43D-02  5.15D-01     0.7
+ d= 0,ls=0.0,diis     2   -139.6666942997 -1.35D-02  7.27D-03  3.99D-01     1.3
+ d= 0,ls=0.0,diis     3   -139.6973921486 -3.07D-02  1.42D-03  2.70D-02     2.0
+ d= 0,ls=0.0,diis     4   -139.6990027157 -1.61D-03  3.72D-04  7.74D-04     2.7
+ d= 0,ls=0.0,diis     5   -139.6990819634 -7.92D-05  7.21D-05  2.51D-05     3.2
   Resetting Diis
- d= 0,ls=0.0,diis     6   -139.6990844096 -2.45D-06  1.32D-05  1.15D-07     1.9
- d= 0,ls=0.0,diis     7   -139.6990844324 -2.28D-08  1.34D-06  4.44D-10     2.2
+ d= 0,ls=0.0,diis     6   -139.6990844094 -2.45D-06  1.32D-05  1.15D-07     3.6
+ d= 0,ls=0.0,diis     7   -139.6990844322 -2.28D-08  1.34D-06  4.44D-10     4.2
 
 
-         Total DFT energy =     -139.699084432376
-      One electron energy =     -266.574472978699
-           Coulomb energy =      106.437400109082
-    Exchange-Corr. energy =      -16.979414157665
+         Total DFT energy =     -139.699084432237
+      One electron energy =     -266.574472977486
+           Coulomb energy =      106.437400107730
+    Exchange-Corr. energy =      -16.979414157387
  Nuclear repulsion energy =       37.417402594906
 
- Numeric. integr. density =       18.000000079973
+ Numeric. integr. density =       18.000000079005
 
-     Total iterative time =      2.1s
+     Total iterative time =      4.1s
 
 
 
@@ -506,7 +500,7 @@ task dft property
     24      0.222053  2 F  px                16      0.179110  2 F  px         
      3      0.175158  1 C  px                11      0.175950  1 C  px         
     28      0.143486  3 H  s                 27      0.128199  3 H  s          
-    31     -0.071830  4 H  s                 34     -0.071831  5 H  s          
+    31     -0.071830  4 H  s                 34     -0.071830  5 H  s          
 
  Vector    6  Occ=2.000000D+00  E=-5.580498D-01
               MO Center=  8.8D-01,  3.0D+00,  5.4D+00, r^2= 1.4D+00
@@ -515,7 +509,7 @@ task dft property
      8      0.276251  1 C  py                21      0.255101  2 F  py         
     25      0.222068  2 F  py                17      0.179117  2 F  py         
      4      0.175172  1 C  py                12      0.175926  1 C  py         
-    31      0.124322  4 H  s                 34     -0.124321  5 H  s          
+    31      0.124321  4 H  s                 34     -0.124321  5 H  s          
     30      0.111097  4 H  s                 33     -0.111097  5 H  s          
 
  Vector    7  Occ=2.000000D+00  E=-5.478233D-01
@@ -572,7 +566,7 @@ task dft property
               MO Center=  2.5D-01,  3.0D+00,  4.5D+00, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.772388  4 H  s                 35     -1.772387  5 H  s          
+    32      1.772388  4 H  s                 35     -1.772388  5 H  s          
     12     -1.093389  1 C  py                 8     -0.222145  1 C  py         
      4     -0.169701  1 C  py                25      0.099892  2 F  py         
     17      0.026288  2 F  py                21      0.025836  2 F  py         
@@ -591,18 +585,18 @@ task dft property
               MO Center=  1.2D+00,  3.0D+00,  5.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.631916  1 C  py                31     -1.142359  4 H  s          
-    34      1.142359  5 H  s                 25     -0.287390  2 F  py         
-    32      0.126568  4 H  s                 35     -0.126568  5 H  s          
+    12      1.631916  1 C  py                31     -1.142361  4 H  s          
+    34      1.142357  5 H  s                 25     -0.287390  2 F  py         
+    32      0.126569  4 H  s                 35     -0.126568  5 H  s          
     21     -0.096606  2 F  py                17     -0.082566  2 F  py         
-    30     -0.071956  4 H  s                 33      0.071956  5 H  s          
+    30     -0.071957  4 H  s                 33      0.071956  5 H  s          
 
  Vector   15  Occ=0.000000D+00  E= 3.556839D-01
               MO Center=  7.7D-01,  3.0D+00,  5.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.632102  1 C  px                28     -1.319568  3 H  s          
-    31      0.659366  4 H  s                 34      0.659366  5 H  s          
+    31      0.659363  4 H  s                 34      0.659369  5 H  s          
     24     -0.287424  2 F  px                29      0.146612  3 H  s          
     20     -0.096619  2 F  px                27     -0.083114  3 H  s          
     16     -0.082576  2 F  px                32     -0.072780  4 H  s          
@@ -632,18 +626,18 @@ task dft property
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.885806  1 C  px                29     -1.882506  3 H  s          
-     7     -1.058208  1 C  px                32      0.941436  4 H  s          
-    35      0.941437  5 H  s                 28      0.543043  3 H  s          
-     3     -0.274481  1 C  px                31     -0.272874  4 H  s          
+     7     -1.058208  1 C  px                32      0.941438  4 H  s          
+    35      0.941435  5 H  s                 28      0.543043  3 H  s          
+     3     -0.274481  1 C  px                31     -0.272875  4 H  s          
     34     -0.272874  5 H  s                 24     -0.133384  2 F  px         
 
  Vector   19  Occ=0.000000D+00  E= 6.120381D-01
               MO Center=  7.5D-01,  3.0D+00,  4.8D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.885534  1 C  py                32     -1.630708  4 H  s          
-    35      1.630708  5 H  s                  8     -1.058250  1 C  py         
-    31      0.471362  4 H  s                 34     -0.471362  5 H  s          
+    12      1.885534  1 C  py                32     -1.630707  4 H  s          
+    35      1.630709  5 H  s                  8     -1.058250  1 C  py         
+    31      0.471361  4 H  s                 34     -0.471362  5 H  s          
      4     -0.274481  1 C  py                25     -0.133345  2 F  py         
     30      0.073314  4 H  s                 33     -0.073314  5 H  s          
 
@@ -672,7 +666,7 @@ task dft property
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     25      1.336470  2 F  py                21     -0.785192  2 F  py         
-    12     -0.736100  1 C  py                31      0.289692  4 H  s          
+    12     -0.736100  1 C  py                31      0.289693  4 H  s          
     34     -0.289693  5 H  s                 17     -0.260422  2 F  py         
     32      0.117588  4 H  s                 35     -0.117588  5 H  s          
      8     -0.064254  1 C  py         
@@ -683,9 +677,9 @@ task dft property
   ----- ------------  ---------------      ----- ------------  ---------------
     24      1.336523  2 F  px                20     -0.785195  2 F  px         
     11     -0.736343  1 C  px                28      0.334466  3 H  s          
-    16     -0.260420  2 F  px                31     -0.167495  4 H  s          
-    34     -0.167493  5 H  s                 29      0.135688  3 H  s          
-    32     -0.068002  4 H  s                 35     -0.068001  5 H  s          
+    16     -0.260420  2 F  px                31     -0.167494  4 H  s          
+    34     -0.167495  5 H  s                 29      0.135688  3 H  s          
+    32     -0.068002  4 H  s                 35     -0.068002  5 H  s          
 
  Vector   24  Occ=0.000000D+00  E= 1.768589D+00
               MO Center=  1.0D+00,  3.0D+00,  6.0D+00, r^2= 1.3D+00
@@ -712,18 +706,18 @@ task dft property
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.761591  3 H  s                 27     -1.157671  3 H  s          
-    29     -0.964085  3 H  s                 31     -0.881567  4 H  s          
-    34     -0.881572  5 H  s                  7     -0.699941  1 C  px         
-    30      0.579205  4 H  s                 33      0.579208  5 H  s          
-     3      0.497458  1 C  px                32      0.482012  4 H  s          
+    29     -0.964085  3 H  s                 31     -0.881565  4 H  s          
+    34     -0.881574  5 H  s                  7     -0.699941  1 C  px         
+    30      0.579204  4 H  s                 33      0.579209  5 H  s          
+     3      0.497458  1 C  px                32      0.482011  4 H  s          
 
  Vector   27  Occ=0.000000D+00  E= 2.266080D+00
               MO Center=  4.8D-01,  3.0D+00,  4.6D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.526163  4 H  s                 34     -1.526160  5 H  s          
-    30     -1.002869  4 H  s                 33      1.002867  5 H  s          
-    32     -0.834974  4 H  s                 35      0.834972  5 H  s          
+    31      1.526164  4 H  s                 34     -1.526159  5 H  s          
+    30     -1.002870  4 H  s                 33      1.002866  5 H  s          
+    32     -0.834974  4 H  s                 35      0.834971  5 H  s          
      8     -0.699636  1 C  py                 4      0.497305  1 C  py         
     12      0.111109  1 C  py                25      0.052677  2 F  py         
 
@@ -754,7 +748,7 @@ task dft property
      7      1.596421  1 C  px                 3     -1.258423  1 C  px         
     11     -1.093933  1 C  px                27     -0.616197  3 H  s          
     28      0.482529  3 H  s                 29      0.416795  3 H  s          
-    30      0.308349  4 H  s                 33      0.308349  5 H  s          
+    30      0.308348  4 H  s                 33      0.308349  5 H  s          
     31     -0.241540  4 H  s                 34     -0.241540  5 H  s          
 
  Vector   31  Occ=0.000000D+00  E= 6.170269D+00
@@ -826,7 +820,7 @@ task dft property
      0   0 0 0     -0.000000     -9.000000     -9.000000     18.000000
 
      1   1 0 0     -0.000104    -17.007586    -17.007586     34.015068
-     1   0 1 0     -0.000000    -51.022602    -51.022602    102.045203
+     1   0 1 0      0.000000    -51.022602    -51.022602    102.045203
      1   0 0 1     -0.877410    -96.244978    -96.244978    191.612546
 
      2   2 0 0     -8.793836    -39.366879    -39.366879     69.939923
@@ -842,9 +836,6 @@ task dft property
           -----------------------------------------
 
   int_init: cando_txs set to always be  F
-    0 giaofock schwarz done =     100.00%
-    0 giaofock schwarz done =     100.00%
-    0 giaofock schwarz done =     100.00%
                                 NWChem CPHF Module
                                 ------------------
 
@@ -860,7 +851,7 @@ task dft property
   max iterations   =       50
   max subspace     =       30
 
- SCF residual:    1.0895740166570837E-005
+ SCF residual:    1.0894958523469433E-005
 
 
 Iterative solution of linear equations
@@ -869,16 +860,16 @@ Iterative solution of linear equations
   Maximum subspace       30
         Iterations       50
        Convergence  1.0D-04
-        Start time      4.0
+        Start time      7.9
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      3    1.75D+00       4.7
-     2      6    1.37D-01       5.4
-     3      9    1.21D-02       6.1
-     4     12    8.45D-04       6.8
-     5     15    9.11D-05       7.5
+     1      3    1.75D+00       8.8
+     2      6    1.37D-01      10.1
+     3      9    1.21D-02      11.0
+     4     12    8.45D-04      12.4
+     5     15    9.11D-05      13.6
 
  Wrote CPHF data to ./ch3f_trans_cam_nmr.shieldcphf
 
@@ -886,8 +877,8 @@ Iterative solution of linear equations
  Calc. par tensor-> nonrel
       Atom:    1  C 
         Diamagnetic
-    243.3144     -0.0000      0.0002
-     -0.0000    243.3172      0.0000
+    243.3144      0.0000      0.0002
+      0.0000    243.3172      0.0000
       0.0002      0.0000    257.0833
 
         Paramagnetic
@@ -915,8 +906,8 @@ Iterative solution of linear equations
 
       Atom:    2  F 
         Diamagnetic
-    464.5114      0.0000      0.0011
-      0.0000    464.5118      0.0000
+    464.5114     -0.0000      0.0011
+     -0.0000    464.5118      0.0000
       0.0011      0.0000    494.1448
 
         Paramagnetic
@@ -936,16 +927,16 @@ Iterative solution of linear equations
                  1           2           3
               493.8464    493.8268    415.0189
 
-      1         0.8913     -0.4534      0.0003
-      2         0.4534      0.8913     -0.0001
+      1         0.8913     -0.4535      0.0003
+      2         0.4535      0.8913     -0.0001
       3        -0.0003      0.0002      1.0000
 
 
 
       Atom:    3  H 
         Diamagnetic
-     35.6095     -0.0000     -5.9841
-     -0.0000     23.1593      0.0000
+     35.6095      0.0000     -5.9841
+      0.0000     23.1593      0.0000
      -5.9841      0.0000     28.7129
 
         Paramagnetic
@@ -1030,7 +1021,7 @@ Iterative solution of linear equations
 
 
 
- Task  times  cpu:        7.6s     wall:        7.6s
+ Task  times  cpu:       13.6s     wall:       13.6s
 
 
                                 NWChem Input Module
@@ -1078,19 +1069,6 @@ Iterative solution of linear equations
  dielectric constant -eps-     =  78.00
  screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -1114,6 +1092,19 @@ Iterative solution of linear equations
  molecular surface =     65.836 angstrom**2
  molecular volume  =     37.565 angstrom**3
  G(cav/disp)       =      1.189 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -1133,7 +1124,7 @@ Iterative solution of linear equations
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           This is a Direct SCF calculation.
           AO basis - number of functions:    35
                      number of shells:    23
@@ -1181,7 +1172,7 @@ Iterative solution of linear equations
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -1197,393 +1188,393 @@ Iterative solution of linear equations
 
 ch3f_trans_cam_nmr
 
-   Time after variat. SCF:      7.7
-   Time prior to 1st pass:      7.7
+   Time after variat. SCF:     13.7
+   Time prior to 1st pass:     13.7
 
  Grid_pts file          = ./ch3f_trans_cam_nmr.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     18        Max. recs in file   =    765997
+ Max. records in memory =     35        Max. recs in file   = 506625431
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.88            12884968
-          Stack Space remaining (MW):       13.11            13106836
+           Heap Space remaining (MW):       43.46            43456856
+          Stack Space remaining (MW):       73.07            73073708
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -139.6990844324 -1.77D+02  3.72D-07  5.94D-11     8.0
- d= 0,ls=0.0,diis     2   -139.6990844324 -8.98D-12  6.97D-08  4.41D-11     8.3
+ d= 0,ls=0.0,diis     1   -139.6990844324 -1.77D+02  3.72D-07  5.94D-11    14.2
+ d= 0,ls=0.0,diis     2   -139.6990844324 -8.90D-12  6.97D-08  4.41D-11    14.6
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.88            12884608
-          Stack Space remaining (MW):       13.11            13106836
+           Heap Space remaining (MW):       43.46            43456496
+          Stack Space remaining (MW):       73.07            73073708
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -139.7044249397 -5.34D-03  2.26D-03  2.19D-03     8.6
- d= 0,ls=0.0,diis     2   -139.7050627273 -6.38D-04  4.20D-04  1.04D-03     8.9
- d= 0,ls=0.0,diis     3   -139.7051272900 -6.46D-05  2.63D-04  2.34D-04     9.3
- d= 0,ls=0.0,diis     4   -139.7051467847 -1.95D-05  4.60D-05  2.18D-06     9.6
- d= 0,ls=0.0,diis     5   -139.7051470916 -3.07D-07  1.24D-05  7.00D-07     9.9
- d= 0,ls=0.0,diis     6   -139.7051471765 -8.49D-08  2.64D-06  6.43D-09    10.2
-
-
-         Total DFT energy =     -139.705147176527
-      One electron energy =     -266.784493728562
-           Coulomb energy =      106.547419678084
-    Exchange-Corr. energy =      -16.986450574257
+ d= 0,ls=0.0,diis     1   -139.7043983714 -5.31D-03  2.24D-03  2.14D-03    15.0
+ d= 0,ls=0.0,diis     2   -139.7050229551 -6.25D-04  4.15D-04  1.02D-03    15.8
+ d= 0,ls=0.0,diis     3   -139.7050860202 -6.31D-05  2.60D-04  2.29D-04    16.4
+ d= 0,ls=0.0,diis     4   -139.7051050292 -1.90D-05  4.57D-05  2.16D-06    16.8
+ d= 0,ls=0.0,diis     5   -139.7051053320 -3.03D-07  1.24D-05  6.93D-07    17.3
+ d= 0,ls=0.0,diis     6   -139.7051054158 -8.38D-08  2.60D-06  6.20D-09    18.1
+
+
+         Total DFT energy =     -139.705105415808
+      One electron energy =     -266.783418717062
+           Coulomb energy =      106.546559072397
+    Exchange-Corr. energy =      -16.986381490655
  Nuclear repulsion energy =       37.417402594906
 
-             COSMO energy =        0.100974853302
+             COSMO energy =        0.100733124606
 
- Numeric. integr. density =       18.000000077247
+ Numeric. integr. density =       18.000000077336
 
-     Total iterative time =      2.6s
+     Total iterative time =      4.4s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -139.699084432423
-                 sol phase energy =      -139.705147176527
- (electrostatic) solvation energy =         0.006062744104 (    3.80 kcal/mol)
+                 gas phase energy =      -139.699084432439
+                 sol phase energy =      -139.705105415808
+ (electrostatic) solvation energy =         0.006020983368 (    3.78 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-2.472008D+01
+ Vector    1  Occ=2.000000D+00  E=-2.472004D+01
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 1.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.548014  2 F  s                 15      0.471670  2 F  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.030639D+01
+ Vector    2  Occ=2.000000D+00  E=-1.030651D+01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.563154  1 C  s                  2      0.463642  1 C  s          
+     1      0.563154  1 C  s                  2      0.463641  1 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.276235D+00
+ Vector    3  Occ=2.000000D+00  E=-1.276185D+00
               MO Center=  1.0D+00,  3.0D+00,  6.2D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.572229  2 F  s                 23      0.459696  2 F  s          
-    15     -0.193724  2 F  s                  6      0.139922  1 C  s          
-    14     -0.120037  2 F  s                 22     -0.079937  2 F  pz         
-     9      0.066048  1 C  pz                 2     -0.053494  1 C  s          
-    26     -0.049045  2 F  pz                 5      0.046711  1 C  pz         
+    19      0.572212  2 F  s                 23      0.459666  2 F  s          
+    15     -0.193716  2 F  s                  6      0.139969  1 C  s          
+    14     -0.120033  2 F  s                 22     -0.079976  2 F  pz         
+     9      0.066048  1 C  pz                 2     -0.053510  1 C  s          
+    26     -0.049110  2 F  pz                 5      0.046722  1 C  pz         
 
- Vector    4  Occ=2.000000D+00  E=-7.787900D-01
+ Vector    4  Occ=2.000000D+00  E=-7.789036D-01
               MO Center=  1.0D+00,  3.0D+00,  5.1D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.460834  1 C  s                 10      0.308981  1 C  s          
-    23     -0.223773  2 F  s                 19     -0.192493  2 F  s          
-     2     -0.165704  1 C  s                 22     -0.129196  2 F  pz         
-     1     -0.104297  1 C  s                 18     -0.091886  2 F  pz         
-    26     -0.092022  2 F  pz                27      0.089839  3 H  s          
+     6      0.460819  1 C  s                 10      0.309233  1 C  s          
+    23     -0.223715  2 F  s                 19     -0.192492  2 F  s          
+     2     -0.165707  1 C  s                 22     -0.128973  2 F  pz         
+     1     -0.104299  1 C  s                 18     -0.091720  2 F  pz         
+    26     -0.091738  2 F  pz                27      0.089900  3 H  s          
 
- Vector    5  Occ=2.000000D+00  E=-5.556896D-01
-              MO Center=  9.0D-01,  3.0D+00,  5.5D+00, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-5.557450D-01
+              MO Center=  1.1D+00,  3.0D+00,  5.5D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.281539  2 F  py                 8      0.261164  1 C  py         
-    25      0.255220  2 F  py                17      0.199001  2 F  py         
-    12      0.170694  1 C  py                 4      0.165163  1 C  py         
-    31      0.108039  4 H  s                 34     -0.108039  5 H  s          
-    30      0.102605  4 H  s                 33     -0.102606  5 H  s          
+    20      0.281253  2 F  px                 7      0.261316  1 C  px         
+    24      0.254804  2 F  px                16      0.198778  2 F  px         
+    11      0.170985  1 C  px                 3      0.165248  1 C  px         
+    28      0.124169  3 H  s                 27      0.117861  3 H  s          
+    31     -0.063039  4 H  s                 34     -0.063039  5 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-5.556800D-01
-              MO Center=  1.1D+00,  3.0D+00,  5.5D+00, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-5.557257D-01
+              MO Center=  9.0D-01,  3.0D+00,  5.5D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.281520  2 F  px                 7      0.261132  1 C  px         
-    24      0.255135  2 F  px                16      0.198978  2 F  px         
-    11      0.170899  1 C  px                 3      0.165124  1 C  px         
-    28      0.123645  3 H  s                 27      0.117458  3 H  s          
-    31     -0.063207  4 H  s                 34     -0.063206  5 H  s          
+    21      0.281311  2 F  py                 8      0.261326  1 C  py         
+    25      0.254908  2 F  py                17      0.198826  2 F  py         
+    12      0.170861  1 C  py                 4      0.165265  1 C  py         
+    31      0.108138  4 H  s                 34     -0.108138  5 H  s          
+    30      0.102685  4 H  s                 33     -0.102684  5 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-5.528500D-01
+ Vector    7  Occ=2.000000D+00  E=-5.528072D-01
               MO Center=  1.0D+00,  3.0D+00,  5.9D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.355091  2 F  pz                26      0.331387  2 F  pz         
-    18      0.249513  2 F  pz                 9     -0.243371  1 C  pz         
-     5     -0.155363  1 C  pz                10      0.134949  1 C  s          
-    23      0.111350  2 F  s                 19      0.110718  2 F  s          
-    27      0.057702  3 H  s                 13     -0.057026  1 C  pz         
+    22      0.355190  2 F  pz                26      0.331233  2 F  pz         
+    18      0.249563  2 F  pz                 9     -0.243528  1 C  pz         
+     5     -0.155392  1 C  pz                10      0.134627  1 C  s          
+    23      0.111736  2 F  s                 19      0.110962  2 F  s          
+    13     -0.057204  1 C  pz                27      0.057044  3 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-4.112457D-01
-              MO Center=  8.6D-01,  3.0D+00,  5.7D+00, r^2= 1.5D+00
+ Vector    8  Occ=2.000000D+00  E=-4.112764D-01
+              MO Center=  1.1D+00,  3.0D+00,  5.7D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.375787  2 F  py                21      0.348524  2 F  py         
-    17      0.252932  2 F  py                 8     -0.214204  1 C  py         
-    31     -0.194067  4 H  s                 34      0.194067  5 H  s          
-     4     -0.140297  1 C  py                30     -0.113262  4 H  s          
-    33      0.113262  5 H  s                 12     -0.081775  1 C  py         
+    24      0.376058  2 F  px                20      0.348743  2 F  px         
+    16      0.253102  2 F  px                28     -0.223913  3 H  s          
+     7     -0.213951  1 C  px                 3     -0.140138  1 C  px         
+    27     -0.130693  3 H  s                 31      0.111902  4 H  s          
+    34      0.111901  5 H  s                 29     -0.094244  3 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-4.112246D-01
-              MO Center=  1.1D+00,  3.0D+00,  5.7D+00, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-4.112649D-01
+              MO Center=  8.6D-01,  3.0D+00,  5.7D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.375841  2 F  px                20      0.348508  2 F  px         
-    16      0.252931  2 F  px                28     -0.223902  3 H  s          
-     7     -0.214247  1 C  px                 3     -0.140306  1 C  px         
-    27     -0.130800  3 H  s                 31      0.111936  4 H  s          
-    34      0.111936  5 H  s                 29     -0.094192  3 H  s          
+    25      0.375980  2 F  py                21      0.348714  2 F  py         
+    17      0.253074  2 F  py                 8     -0.214002  1 C  py         
+    31     -0.193998  4 H  s                 34      0.193999  5 H  s          
+     4     -0.140178  1 C  py                30     -0.113192  4 H  s          
+    33      0.113193  5 H  s                 12     -0.081706  1 C  py         
 
- Vector   10  Occ=0.000000D+00  E= 1.032221D-01
+ Vector   10  Occ=0.000000D+00  E= 1.030788D-01
               MO Center=  1.0D+00,  3.0D+00,  4.6D+00, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.871203  1 C  s                 32     -0.938244  4 H  s          
-    35     -0.938244  5 H  s                 29     -0.933101  3 H  s          
-    13     -0.468382  1 C  pz                 6      0.160444  1 C  s          
-    23      0.114394  2 F  s                  9     -0.089304  1 C  pz         
-     2     -0.081577  1 C  s                  5     -0.079725  1 C  pz         
+    10      1.871813  1 C  s                 29     -0.936315  3 H  s          
+    32     -0.936813  4 H  s                 35     -0.936813  5 H  s          
+    13     -0.466562  1 C  pz                 6      0.160636  1 C  s          
+    23      0.113253  2 F  s                  9     -0.089247  1 C  pz         
+     2     -0.081648  1 C  s                  5     -0.079566  1 C  pz         
 
- Vector   11  Occ=0.000000D+00  E= 1.556242D-01
+ Vector   11  Occ=0.000000D+00  E= 1.555026D-01
               MO Center=  9.9D-01,  3.0D+00,  5.0D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.113324  1 C  pz                23     -0.849374  2 F  s          
-    10      0.746096  1 C  s                 26      0.496064  2 F  pz         
-     9      0.257840  1 C  pz                22      0.201602  2 F  pz         
-     6      0.169090  1 C  s                 19     -0.167362  2 F  s          
-     5      0.160869  1 C  pz                18      0.154521  2 F  pz         
+    13      1.114434  1 C  pz                23     -0.849419  2 F  s          
+    10      0.742139  1 C  s                 26      0.495772  2 F  pz         
+     9      0.257642  1 C  pz                22      0.201703  2 F  pz         
+     6      0.169058  1 C  s                 19     -0.167267  2 F  s          
+     5      0.160886  1 C  pz                18      0.154544  2 F  pz         
 
- Vector   12  Occ=0.000000D+00  E= 1.626179D-01
-              MO Center=  2.5D-01,  3.0D+00,  4.5D+00, r^2= 4.5D+00
+ Vector   12  Occ=0.000000D+00  E= 1.625797D-01
+              MO Center=  1.8D+00,  3.0D+00,  4.5D+00, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.772133  4 H  s                 35     -1.772133  5 H  s          
-    12     -1.089210  1 C  py                 8     -0.221321  1 C  py         
-     4     -0.168795  1 C  py                25      0.098530  2 F  py         
-    30      0.025984  4 H  s                 33     -0.025984  5 H  s          
+    29      2.047088  3 H  s                 11     -1.087246  1 C  px         
+    32     -1.020804  4 H  s                 35     -1.020803  5 H  s          
+     7     -0.221580  1 C  px                 3     -0.168799  1 C  px         
+    24      0.098178  2 F  px                27      0.029999  3 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.627346D-01
-              MO Center=  1.8D+00,  3.0D+00,  4.5D+00, r^2= 4.4D+00
+ Vector   13  Occ=0.000000D+00  E= 1.625908D-01
+              MO Center=  2.5D-01,  3.0D+00,  4.5D+00, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      2.048904  3 H  s                 11     -1.087486  1 C  px         
-    32     -1.018983  4 H  s                 35     -1.018983  5 H  s          
-     7     -0.221485  1 C  px                 3     -0.168775  1 C  px         
-    24      0.098208  2 F  px                27      0.030049  3 H  s          
+    32      1.771968  4 H  s                 35     -1.771968  5 H  s          
+    12     -1.088916  1 C  py                 8     -0.221424  1 C  py         
+     4     -0.168807  1 C  py                25      0.098490  2 F  py         
+    30      0.026000  4 H  s                 33     -0.026000  5 H  s          
 
- Vector   14  Occ=0.000000D+00  E= 3.649895D-01
+ Vector   14  Occ=0.000000D+00  E= 3.648312D-01
               MO Center=  1.2D+00,  3.0D+00,  5.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.642325  1 C  py                31     -1.138409  4 H  s          
-    34      1.138409  5 H  s                 25     -0.278972  2 F  py         
-    32      0.112877  4 H  s                 35     -0.112877  5 H  s          
-    21     -0.100038  2 F  py                17     -0.082740  2 F  py         
-    30     -0.071870  4 H  s                 33      0.071870  5 H  s          
+    12      1.642605  1 C  py                31     -1.138397  4 H  s          
+    34      1.138397  5 H  s                 25     -0.279125  2 F  py         
+    32      0.112644  4 H  s                 35     -0.112644  5 H  s          
+    21     -0.099966  2 F  py                17     -0.082728  2 F  py         
+    30     -0.071867  4 H  s                 33      0.071867  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 3.651020D-01
+ Vector   15  Occ=0.000000D+00  E= 3.649457D-01
               MO Center=  7.7D-01,  3.0D+00,  5.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.643313  1 C  px                28     -1.314621  3 H  s          
-    31      0.657416  4 H  s                 34      0.657416  5 H  s          
-    24     -0.279053  2 F  px                29      0.129408  3 H  s          
-    20     -0.100039  2 F  px                16     -0.082750  2 F  px         
-    27     -0.083071  3 H  s                 32     -0.063941  4 H  s          
+    11      1.643334  1 C  px                28     -1.315028  3 H  s          
+    31      0.657092  4 H  s                 34      0.657091  5 H  s          
+    24     -0.279175  2 F  px                29      0.129260  3 H  s          
+    20     -0.099990  2 F  px                16     -0.082747  2 F  px         
+    27     -0.083106  3 H  s                 32     -0.063969  4 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 4.931897D-01
+ Vector   16  Occ=0.000000D+00  E= 4.930516D-01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.197530  1 C  pz                 9     -0.808449  1 C  pz         
-     6     -0.521205  1 C  s                 28      0.400794  3 H  s          
-    10     -0.398532  1 C  s                 31      0.400199  4 H  s          
-    34      0.400199  5 H  s                 23     -0.291380  2 F  s          
-     5     -0.273231  1 C  pz                22     -0.237753  2 F  pz         
+    13      1.197234  1 C  pz                 9     -0.807984  1 C  pz         
+     6     -0.520822  1 C  s                 10     -0.403381  1 C  s          
+    28      0.402614  3 H  s                 31      0.401793  4 H  s          
+    34      0.401793  5 H  s                 23     -0.290363  2 F  s          
+     5     -0.273118  1 C  pz                22     -0.237796  2 F  pz         
 
- Vector   17  Occ=0.000000D+00  E= 5.455919D-01
+ Vector   17  Occ=0.000000D+00  E= 5.454735D-01
               MO Center=  1.0D+00,  3.0D+00,  4.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.895808  1 C  s                 28     -1.182902  3 H  s          
-    31     -1.183752  4 H  s                 34     -1.183752  5 H  s          
-     9     -0.464102  1 C  pz                23     -0.445711  2 F  s          
-    29      0.232380  3 H  s                 32      0.232072  4 H  s          
-    35      0.232072  5 H  s                 26      0.205054  2 F  pz         
+    10      1.894650  1 C  s                 28     -1.182083  3 H  s          
+    31     -1.183226  4 H  s                 34     -1.183226  5 H  s          
+     9     -0.465144  1 C  pz                23     -0.446251  2 F  s          
+    29      0.233139  3 H  s                 32      0.231879  4 H  s          
+    35      0.231879  5 H  s                 26      0.204721  2 F  pz         
 
- Vector   18  Occ=0.000000D+00  E= 6.232544D-01
-              MO Center=  7.4D-01,  3.0D+00,  4.8D+00, r^2= 2.9D+00
+ Vector   18  Occ=0.000000D+00  E= 6.231327D-01
+              MO Center=  1.3D+00,  3.0D+00,  4.8D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.872666  1 C  py                32     -1.632861  4 H  s          
-    35      1.632861  5 H  s                  8     -1.057521  1 C  py         
-    31      0.480401  4 H  s                 34     -0.480401  5 H  s          
-     4     -0.274207  1 C  py                25     -0.127561  2 F  py         
-    30      0.074634  4 H  s                 33     -0.074634  5 H  s          
+    29     -1.885468  3 H  s                 11      1.873296  1 C  px         
+     7     -1.057422  1 C  px                32      0.942965  4 H  s          
+    35      0.942966  5 H  s                 28      0.553804  3 H  s          
+    31     -0.277708  4 H  s                 34     -0.277708  5 H  s          
+     3     -0.274187  1 C  px                24     -0.127685  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 6.232767D-01
-              MO Center=  1.3D+00,  3.0D+00,  4.8D+00, r^2= 2.9D+00
+ Vector   19  Occ=0.000000D+00  E= 6.231558D-01
+              MO Center=  7.4D-01,  3.0D+00,  4.8D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -1.885179  3 H  s                 11      1.873059  1 C  px         
-     7     -1.057419  1 C  px                32      0.943083  4 H  s          
-    35      0.943083  5 H  s                 28      0.554519  3 H  s          
-    31     -0.277186  4 H  s                 34     -0.277186  5 H  s          
-     3     -0.274190  1 C  px                24     -0.127599  2 F  px         
+    12      1.872684  1 C  py                32     -1.633061  4 H  s          
+    35      1.633060  5 H  s                  8     -1.057492  1 C  py         
+    31      0.480468  4 H  s                 34     -0.480468  5 H  s          
+     4     -0.274203  1 C  py                25     -0.127630  2 F  py         
+    30      0.074637  4 H  s                 33     -0.074637  5 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 7.800018D-01
+ Vector   20  Occ=0.000000D+00  E= 7.798419D-01
               MO Center=  1.0D+00,  3.0D+00,  4.7D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      5.023854  1 C  s                  6     -2.060826  1 C  s          
-    29     -0.931649  3 H  s                 32     -0.931428  4 H  s          
-    35     -0.931428  5 H  s                 13     -0.573878  1 C  pz         
-    23     -0.498594  2 F  s                 26      0.452434  2 F  pz         
-    28     -0.435510  3 H  s                 31     -0.435683  4 H  s          
+    10      5.024338  1 C  s                  6     -2.061099  1 C  s          
+    29     -0.931130  3 H  s                 32     -0.931763  4 H  s          
+    35     -0.931763  5 H  s                 13     -0.573230  1 C  pz         
+    23     -0.499009  2 F  s                 26      0.452128  2 F  pz         
+    28     -0.435662  3 H  s                 31     -0.435671  4 H  s          
 
- Vector   21  Occ=0.000000D+00  E= 1.073029D+00
+ Vector   21  Occ=0.000000D+00  E= 1.073437D+00
               MO Center=  1.0D+00,  3.0D+00,  6.9D+00, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.348718  2 F  pz                22     -0.728261  2 F  pz         
-     6      0.589992  1 C  s                 19     -0.419526  2 F  s          
-     9      0.397764  1 C  pz                10     -0.284127  1 C  s          
-    23      0.271076  2 F  s                 18     -0.217584  2 F  pz         
-    13     -0.088107  1 C  pz                15      0.075546  2 F  s          
+    26      1.348851  2 F  pz                22     -0.728183  2 F  pz         
+     6      0.589489  1 C  s                 19     -0.419680  2 F  s          
+     9      0.397811  1 C  pz                10     -0.282592  1 C  s          
+    23      0.271047  2 F  s                 18     -0.217568  2 F  pz         
+    13     -0.088279  1 C  pz                15      0.075571  2 F  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.109135D+00
+ Vector   22  Occ=0.000000D+00  E= 1.109193D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.337461  2 F  py                21     -0.786498  2 F  py         
-    12     -0.749938  1 C  py                31      0.294018  4 H  s          
-    34     -0.294018  5 H  s                 17     -0.260245  2 F  py         
-    32      0.119827  4 H  s                 35     -0.119827  5 H  s          
-     8     -0.061776  1 C  py         
+    25      1.337431  2 F  py                21     -0.786502  2 F  py         
+    12     -0.749672  1 C  py                31      0.293942  4 H  s          
+    34     -0.293942  5 H  s                 17     -0.260249  2 F  py         
+    32      0.119761  4 H  s                 35     -0.119761  5 H  s          
+     8     -0.061832  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 1.109163D+00
+ Vector   23  Occ=0.000000D+00  E= 1.109214D+00
               MO Center=  9.6D-01,  3.0D+00,  6.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.337517  2 F  px                20     -0.786499  2 F  px         
-    11     -0.750244  1 C  px                28      0.339405  3 H  s          
-    16     -0.260242  2 F  px                31     -0.169979  4 H  s          
-    34     -0.169979  5 H  s                 29      0.138427  3 H  s          
-    32     -0.069380  4 H  s                 35     -0.069380  5 H  s          
+    24      1.337493  2 F  px                20     -0.786504  2 F  px         
+    11     -0.750036  1 C  px                28      0.339360  3 H  s          
+    16     -0.260246  2 F  px                31     -0.169909  4 H  s          
+    34     -0.169910  5 H  s                 29      0.138402  3 H  s          
+    32     -0.069324  4 H  s                 35     -0.069325  5 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 1.762535D+00
+ Vector   24  Occ=0.000000D+00  E= 1.762569D+00
               MO Center=  1.0D+00,  3.0D+00,  6.0D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      3.001166  2 F  s                 10     -2.727299  1 C  s          
-    19     -1.783003  2 F  s                 26     -1.347373  2 F  pz         
-     9     -0.655615  1 C  pz                13     -0.482117  1 C  pz         
-    28      0.467489  3 H  s                 31      0.467794  4 H  s          
-    34      0.467794  5 H  s                 22      0.290248  2 F  pz         
+    23      3.001128  2 F  s                 10     -2.727200  1 C  s          
+    19     -1.782968  2 F  s                 26     -1.347455  2 F  pz         
+     9     -0.655668  1 C  pz                13     -0.482120  1 C  pz         
+    28      0.467385  3 H  s                 31      0.467732  4 H  s          
+    34      0.467732  5 H  s                 22      0.290273  2 F  pz         
 
- Vector   25  Occ=0.000000D+00  E= 2.264012D+00
-              MO Center=  9.9D-01,  3.0D+00,  4.7D+00, r^2= 2.0D+00
+ Vector   25  Occ=0.000000D+00  E= 2.263863D+00
+              MO Center=  1.0D+00,  3.0D+00,  4.7D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.455935  4 H  s                 34      1.455935  5 H  s          
-    28      1.443281  3 H  s                 10     -1.290511  1 C  s          
-    30     -0.870653  4 H  s                 33     -0.870653  5 H  s          
-    27     -0.862483  3 H  s                 23      0.454652  2 F  s          
-     9      0.389650  1 C  pz                 5     -0.332326  1 C  pz         
+    28      1.450368  3 H  s                 31      1.452504  4 H  s          
+    34      1.452504  5 H  s                 10     -1.290809  1 C  s          
+    27     -0.867122  3 H  s                 30     -0.868365  4 H  s          
+    33     -0.868365  5 H  s                 23      0.454835  2 F  s          
+     9      0.389564  1 C  pz                 5     -0.332252  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 2.280148D+00
-              MO Center=  4.8D-01,  3.0D+00,  4.6D+00, r^2= 1.8D+00
+ Vector   26  Occ=0.000000D+00  E= 2.280021D+00
+              MO Center=  1.5D+00,  3.0D+00,  4.6D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.525899  4 H  s                 34     -1.525900  5 H  s          
-    30     -1.002050  4 H  s                 33      1.002052  5 H  s          
-    32     -0.834298  4 H  s                 35      0.834298  5 H  s          
-     8     -0.702424  1 C  py                 4      0.498736  1 C  py         
-    12      0.112349  1 C  py                25      0.052975  2 F  py         
+    28      1.762796  3 H  s                 27     -1.157584  3 H  s          
+    29     -0.963484  3 H  s                 31     -0.879947  4 H  s          
+    34     -0.879955  5 H  s                  7     -0.702776  1 C  px         
+    30      0.577834  4 H  s                 33      0.577839  5 H  s          
+     3      0.498944  1 C  px                32      0.481316  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 2.280234D+00
-              MO Center=  1.5D+00,  3.0D+00,  4.6D+00, r^2= 1.8D+00
+ Vector   27  Occ=0.000000D+00  E= 2.280028D+00
+              MO Center=  4.8D-01,  3.0D+00,  4.6D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      1.768517  3 H  s                 27     -1.160988  3 H  s          
-    29     -0.964520  3 H  s                 31     -0.874169  4 H  s          
-    34     -0.874166  5 H  s                  7     -0.702850  1 C  px         
-    30      0.574374  4 H  s                 33      0.574372  5 H  s          
-     3      0.498987  1 C  px                32      0.480302  4 H  s          
+    31      1.525912  4 H  s                 34     -1.525908  5 H  s          
+    30     -1.002057  4 H  s                 33      1.002054  5 H  s          
+    32     -0.834299  4 H  s                 35      0.834296  5 H  s          
+     8     -0.702413  1 C  py                 4      0.498723  1 C  py         
+    12      0.112338  1 C  py                25      0.052980  2 F  py         
 
- Vector   28  Occ=0.000000D+00  E= 2.849971D+00
+ Vector   28  Occ=0.000000D+00  E= 2.849819D+00
               MO Center=  1.0D+00,  3.0D+00,  4.9D+00, r^2= 8.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.661762  1 C  pz                 5     -1.306712  1 C  pz         
-    10      1.065632  1 C  s                 13     -0.706762  1 C  pz         
-    28     -0.427557  3 H  s                 31     -0.427574  4 H  s          
-    34     -0.427574  5 H  s                 26      0.294659  2 F  pz         
-    27      0.287217  3 H  s                 30      0.287238  4 H  s          
+     9      1.661778  1 C  pz                 5     -1.306732  1 C  pz         
+    10      1.065606  1 C  s                 13     -0.706764  1 C  pz         
+    28     -0.427426  3 H  s                 31     -0.427511  4 H  s          
+    34     -0.427511  5 H  s                 26      0.294667  2 F  pz         
+    27      0.287136  3 H  s                 30      0.287213  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 2.912392D+00
+ Vector   29  Occ=0.000000D+00  E= 2.912268D+00
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.595405  1 C  py                 4     -1.257891  1 C  py         
-    12     -1.094092  1 C  py                30     -0.535015  4 H  s          
-    33      0.535015  5 H  s                 31      0.419757  4 H  s          
-    34     -0.419757  5 H  s                 32      0.360674  4 H  s          
-    35     -0.360674  5 H  s                 25      0.045704  2 F  py         
+     8      1.595414  1 C  py                 4     -1.257896  1 C  py         
+    12     -1.094098  1 C  py                30     -0.535005  4 H  s          
+    33      0.535005  5 H  s                 31      0.419735  4 H  s          
+    34     -0.419735  5 H  s                 32      0.360699  4 H  s          
+    35     -0.360699  5 H  s                 25      0.045701  2 F  py         
 
- Vector   30  Occ=0.000000D+00  E= 2.912514D+00
+ Vector   30  Occ=0.000000D+00  E= 2.912379D+00
               MO Center=  9.9D-01,  3.0D+00,  5.0D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.595182  1 C  px                 3     -1.257791  1 C  px         
-    11     -1.094168  1 C  px                27     -0.617995  3 H  s          
-    28      0.485123  3 H  s                 29      0.416162  3 H  s          
-    30      0.309041  4 H  s                 33      0.309041  5 H  s          
-    31     -0.242542  4 H  s                 34     -0.242542  5 H  s          
+     7      1.595215  1 C  px                 3     -1.257812  1 C  px         
+    11     -1.094181  1 C  px                27     -0.617927  3 H  s          
+    28      0.485017  3 H  s                 29      0.416230  3 H  s          
+    30      0.309036  4 H  s                 33      0.309036  5 H  s          
+    31     -0.242534  4 H  s                 34     -0.242534  5 H  s          
 
- Vector   31  Occ=0.000000D+00  E= 6.159931D+00
+ Vector   31  Occ=0.000000D+00  E= 6.159992D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.412528  2 F  py                17     -1.251077  2 F  py         
-    25     -0.629969  2 F  py                12      0.275888  1 C  py         
-    31     -0.078364  4 H  s                 34      0.078364  5 H  s          
-     8     -0.071226  1 C  py                32     -0.064167  4 H  s          
-    35      0.064167  5 H  s                  4      0.050595  1 C  py         
+    21      1.412529  2 F  py                17     -1.251076  2 F  py         
+    25     -0.629967  2 F  py                12      0.275875  1 C  py         
+    31     -0.078360  4 H  s                 34      0.078360  5 H  s          
+     8     -0.071220  1 C  py                32     -0.064165  4 H  s          
+    35      0.064165  5 H  s                  4      0.050592  1 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 6.159947D+00
+ Vector   32  Occ=0.000000D+00  E= 6.160004D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.412535  2 F  px                16     -1.251077  2 F  px         
-    24     -0.629990  2 F  px                11      0.275956  1 C  px         
-    28     -0.090455  3 H  s                 29     -0.074074  3 H  s          
-     7     -0.071229  1 C  px                 3      0.050596  1 C  px         
-    31      0.045333  4 H  s                 34      0.045333  5 H  s          
+    24     -0.629988  2 F  px                11      0.275944  1 C  px         
+    28     -0.090450  3 H  s                 29     -0.074076  3 H  s          
+     7     -0.071223  1 C  px                 3      0.050593  1 C  px         
+    31      0.045332  4 H  s                 34      0.045332  5 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 6.174075D+00
+ Vector   33  Occ=0.000000D+00  E= 6.174200D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.445734  2 F  pz                18     -1.256772  2 F  pz         
-    26     -0.713729  2 F  pz                23      0.340589  2 F  s          
-    10     -0.318657  1 C  s                 13     -0.178570  1 C  pz         
-    19     -0.157900  2 F  s                  9      0.085705  1 C  pz         
-     5     -0.075489  1 C  pz                29      0.029598  3 H  s          
+    22      1.445750  2 F  pz                18     -1.256768  2 F  pz         
+    26     -0.713773  2 F  pz                23      0.340618  2 F  s          
+    10     -0.318704  1 C  s                 13     -0.178569  1 C  pz         
+    19     -0.157905  2 F  s                  9      0.085679  1 C  pz         
+     5     -0.075481  1 C  pz                29      0.029590  3 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.337383D+01
+ Vector   34  Occ=0.000000D+00  E= 2.337371D+01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 9.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2     -2.173240  1 C  s                  1      2.025904  1 C  s          
-    10     -0.502945  1 C  s                  6      0.468697  1 C  s          
-    29      0.100283  3 H  s                 32      0.100332  4 H  s          
-    35      0.100332  5 H  s                 13      0.047380  1 C  pz         
-    26      0.028754  2 F  pz         
+    10     -0.502943  1 C  s                  6      0.468697  1 C  s          
+    29      0.100282  3 H  s                 32      0.100332  4 H  s          
+    35      0.100332  5 H  s                 13      0.047378  1 C  pz         
+    26      0.028755  2 F  pz         
 
- Vector   35  Occ=0.000000D+00  E= 6.676257D+01
+ Vector   35  Occ=0.000000D+00  E= 6.676261D+01
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -1611,16 +1602,16 @@ ch3f_trans_cam_nmr
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -9.000000     -9.000000     18.000000
 
-     1   1 0 0      0.000733    -17.007167    -17.007167     34.015068
-     1   0 1 0     -0.000000    -51.022602    -51.022602    102.045203
-     1   0 0 1     -1.017370    -96.314958    -96.314958    191.612546
+     1   1 0 0     -0.000012    -17.007540    -17.007540     34.015068
+     1   0 1 0      0.000000    -51.022602    -51.022602    102.045203
+     1   0 0 1     -1.015715    -96.314131    -96.314131    191.612546
 
-     2   2 0 0     -8.702507    -39.321215    -39.321215     69.939923
-     2   1 1 0      0.004156    -96.416658    -96.416658    192.837473
-     2   1 0 1     -1.916602   -182.005905   -182.005905    362.095208
-     2   0 2 0     -8.706675   -296.438187   -296.438187    584.169699
-     2   0 1 1     -5.767653   -546.026639   -546.026639   1086.285624
-     2   0 0 2    -30.940218  -1053.849371  -1053.849371   2076.758525
+     2   2 0 0     -8.706187    -39.323055    -39.323055     69.939923
+     2   1 1 0     -0.000066    -96.418769    -96.418769    192.837473
+     2   1 0 1     -1.920129   -182.007669   -182.007669    362.095208
+     2   0 2 0     -8.706293   -296.437996   -296.437996    584.169699
+     2   0 1 1     -5.758271   -546.021948   -546.021948   1086.285624
+     2   0 0 2    -30.905919  -1053.832222  -1053.832222   2076.758525
 
 
           -----------------------------------------
@@ -1628,9 +1619,6 @@ ch3f_trans_cam_nmr
           -----------------------------------------
 
   int_init: cando_txs set to always be  F
-    0 giaofock schwarz done =     100.00%
-    0 giaofock schwarz done =     100.00%
-    0 giaofock schwarz done =     100.00%
                                 NWChem CPHF Module
                                 ------------------
 
@@ -1649,19 +1637,6 @@ ch3f_trans_cam_nmr
  dielectric constant -eps-     =  78.00
  screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -1685,6 +1660,19 @@ ch3f_trans_cam_nmr
  molecular surface =     65.836 angstrom**2
  molecular volume  =     37.565 angstrom**3
  G(cav/disp)       =      1.189 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -1699,7 +1687,7 @@ ch3f_trans_cam_nmr
   max iterations   =       50
   max subspace     =       30
 
- SCF residual:    6.0210756116030218E-006
+ SCF residual:    5.9212246082353545E-006
 
 
 Iterative solution of linear equations
@@ -1708,17 +1696,17 @@ Iterative solution of linear equations
   Maximum subspace       30
         Iterations       50
        Convergence  1.0D-04
-        Start time     12.1
+        Start time     21.9
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      3    1.69D+00      12.8
-     2      6    1.31D-01      13.5
-     3      9    1.12D-02      14.2
-     4     12    1.00D-03      14.9
-     5     15    1.42D-04      15.6
-     6     18    1.76D-05      16.3
+     1      3    1.69D+00      22.9
+     2      6    1.31D-01      24.1
+     3      9    1.12D-02      25.1
+     4     12    9.97D-04      26.4
+     5     15    1.42D-04      27.3
+     6     18    1.76D-05      28.5
 
  Wrote CPHF data to ./ch3f_trans_cam_nmr.shieldcphf
 
@@ -1726,151 +1714,151 @@ Iterative solution of linear equations
  Calc. par tensor-> nonrel
       Atom:    1  C 
         Diamagnetic
-    243.2333     -0.0000     -0.0016
-     -0.0000    243.2571      0.0000
-     -0.0016      0.0000    258.6213
+    243.2555     -0.0000     -0.0051
+     -0.0000    243.2658      0.0000
+     -0.0051      0.0000    258.6248
 
         Paramagnetic
-   -158.0718     -0.0004     -0.0700
-     -0.0004   -158.1071      0.0004
-     -0.0700      0.0004    -65.1534
+   -158.0242     -0.0004     -0.0704
+     -0.0004   -158.0319      0.0004
+     -0.0704      0.0004    -65.1033
 
         Total Shielding Tensor
-     85.1615     -0.0004     -0.0717
-     -0.0004     85.1500      0.0004
-     -0.0717      0.0004    193.4678
+     85.2313     -0.0004     -0.0755
+     -0.0004     85.2339      0.0004
+     -0.0755      0.0004    193.5215
 
-           isotropic =     121.2598
-          anisotropy =     108.3122
+           isotropic =     121.3289
+          anisotropy =     108.2891
 
           Principal Components and Axis System
                  1           2           3
-              193.4679     85.1615     85.1500
+              193.5216     85.2339     85.2311
 
-      1        -0.0007      0.9993      0.0364
-      2         0.0000     -0.0364      0.9993
-      3         1.0000      0.0007      0.0000
+      1        -0.0007     -0.1443      0.9895
+      2         0.0000      0.9895      0.1443
+      3         1.0000     -0.0001      0.0007
 
 
 
       Atom:    2  F 
         Diamagnetic
-    466.6608      0.0000      0.0082
-      0.0000    466.6592      0.0000
-      0.0082      0.0000    493.8303
+    466.6279      0.0000      0.0059
+      0.0000    466.6267      0.0000
+      0.0059      0.0000    493.8306
 
         Paramagnetic
-     39.7453      0.0018     -0.0936
-      0.0018     39.7540      0.0010
-     -0.0936      0.0010    -69.8270
+     39.7289      0.0018     -0.0857
+      0.0018     39.6570      0.0010
+     -0.0857      0.0010    -69.8706
 
         Total Shielding Tensor
-    506.4061      0.0018     -0.0854
-      0.0018    506.4133      0.0010
-     -0.0854      0.0010    424.0034
+    506.3567      0.0018     -0.0798
+      0.0018    506.2837      0.0010
+     -0.0798      0.0010    423.9599
 
-           isotropic =     478.9409
-          anisotropy =      41.2091
+           isotropic =     478.8668
+          anisotropy =      41.2351
 
           Principal Components and Axis System
                  1           2           3
-              506.4137    506.4058    424.0033
+              506.3569    506.2836    423.9599
 
-      1         0.2291      0.9734      0.0010
-      2         0.9734     -0.2291     -0.0000
-      3        -0.0002     -0.0010      1.0000
+      1         0.9997     -0.0248      0.0010
+      2         0.0248      0.9997     -0.0000
+      3        -0.0010      0.0000      1.0000
 
 
 
       Atom:    3  H 
         Diamagnetic
-     35.3783     -0.0000     -6.0958
-     -0.0000     22.7986      0.0000
-     -6.0958      0.0000     28.5937
+     35.3866     -0.0000     -6.0954
+     -0.0000     22.8063      0.0000
+     -6.0954      0.0000     28.6010
 
         Paramagnetic
-     -7.1985     -0.0000      3.2654
-     -0.0000      2.2701      0.0000
-      3.2654      0.0000      2.8088
+     -7.1974     -0.0000      3.2654
+     -0.0000      2.2694      0.0000
+      3.2654      0.0000      2.8079
 
         Total Shielding Tensor
-     28.1798     -0.0000     -2.8305
-     -0.0000     25.0687      0.0000
-     -2.8305      0.0000     31.4025
+     28.1891     -0.0000     -2.8300
+     -0.0000     25.0757      0.0000
+     -2.8300      0.0000     31.4088
 
-           isotropic =      28.2170
-          anisotropy =       7.2467
+           isotropic =      28.2245
+          anisotropy =       7.2454
 
           Principal Components and Axis System
                  1           2           3
-               33.0481     26.5342     25.0687
+               33.0548     26.5431     25.0757
 
-      1        -0.5026      0.8645      0.0000
+      1        -0.5028      0.8644      0.0000
       2         0.0000     -0.0000      1.0000
-      3         0.8645      0.5026      0.0000
+      3         0.8644      0.5028      0.0000
 
 
 
       Atom:    4  H 
         Diamagnetic
-     25.9573     -5.4476      3.0479
-     -5.4476     32.2494     -5.2787
-      3.0479     -5.2787     28.6128
+     25.9577     -5.4496      3.0480
+     -5.4496     32.2494     -5.2793
+      3.0480     -5.2793     28.6100
 
         Paramagnetic
-     -0.1018      4.1045     -1.6340
-      4.1045     -4.8393      2.8314
-     -1.6340      2.8314      2.8035
+     -0.0998      4.1040     -1.6340
+      4.1040     -4.8351      2.8306
+     -1.6340      2.8306      2.8019
 
         Total Shielding Tensor
-     25.8554     -1.3431      1.4139
-     -1.3431     27.4101     -2.4473
-      1.4139     -2.4473     31.4162
+     25.8579     -1.3455      1.4139
+     -1.3455     27.4143     -2.4487
+      1.4139     -2.4487     31.4119
 
-           isotropic =      28.2273
-          anisotropy =       7.2432
+           isotropic =      28.2281
+          anisotropy =       7.2410
 
           Principal Components and Axis System
                  1           2           3
-               33.0561     26.5448     25.0810
+               33.0554     26.5470     25.0818
 
-      1         0.2509     -0.4314      0.8666
-      2        -0.4346      0.7497      0.4991
-      3         0.8650      0.5018     -0.0006
+      1         0.2512     -0.4316      0.8664
+      2        -0.4352      0.7491      0.4994
+      3         0.8646      0.5025     -0.0003
 
 
 
       Atom:    5  H 
         Diamagnetic
-     25.9573      5.4476      3.0479
-      5.4476     32.2494      5.2787
-      3.0479      5.2787     28.6128
+     25.9577      5.4496      3.0480
+      5.4496     32.2494      5.2793
+      3.0480      5.2793     28.6100
 
         Paramagnetic
-     -0.1019     -4.1045     -1.6341
-     -4.1045     -4.8393     -2.8313
-     -1.6341     -2.8313      2.8035
+     -0.0998     -4.1040     -1.6340
+     -4.1040     -4.8351     -2.8306
+     -1.6340     -2.8306      2.8019
 
         Total Shielding Tensor
-     25.8554      1.3431      1.4138
-      1.3431     27.4101      2.4474
-      1.4138      2.4474     31.4162
+     25.8579      1.3455      1.4139
+      1.3455     27.4143      2.4487
+      1.4139      2.4487     31.4119
 
-           isotropic =      28.2272
-          anisotropy =       7.2432
+           isotropic =      28.2280
+          anisotropy =       7.2410
 
           Principal Components and Axis System
                  1           2           3
-               33.0561     26.5447     25.0810
+               33.0554     26.5470     25.0818
 
-      1         0.2509      0.4314      0.8666
-      2         0.4346      0.7497     -0.4991
-      3         0.8650     -0.5018     -0.0006
+      1         0.2512      0.4316      0.8664
+      2         0.4352      0.7491     -0.4994
+      3         0.8646     -0.5025     -0.0003
 
 
 
 
- Task  times  cpu:        8.8s     wall:        8.9s
+ Task  times  cpu:       15.0s     wall:       15.0s
 
 
                                 NWChem Input Module
@@ -1887,25 +1875,31 @@ Iterative solution of linear equations
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 1462     1462     6.04e+05 4822     3.31e+05  308        0     2939     
-number of processes/call 1.01e+00 1.82e+00 1.04e+00 0.00e+00 0.00e+00
-bytes total:             5.91e+07 5.20e+06 4.22e+07 5.41e+03 0.00e+00 2.35e+04
-bytes remote:            1.13e+07 1.43e+06 1.15e+07 -4.39e+03 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 216800 bytes
+calls: 1333     1316     1.14e+06 8280     6.45e+05  436        0     1625     
+number of processes/call 3.90e+11 -6.34e+13 -1.12e+13 0.00e+00 0.00e+00
+bytes total:             9.16e+07 7.89e+06 7.61e+07 9.80e+03 0.00e+00 1.30e+04
+bytes remote:            2.11e+07 8.37e+05 3.61e+07 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 375480 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
-MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+heap block 'gridpts', handle 107, address 0x7fb10a401fb8:
+	type of elements:		double precision
+	number of elements:		29186060
+	address of client space:	0x7fb10a402040
+	index for client space:		17549214995081
+	total number of bytes:		233488624
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         0	         0
-	maximum number of blocks	        26	        51
-	current total bytes		         0	         0
-	maximum total bytes		   1780472	  22511624
-	maximum total K-bytes		      1781	     22512
-	maximum total M-bytes		         2	        23
+	current number of blocks	         1	         0
+	maximum number of blocks	        27	        59
+	current total bytes		 233488624	         0
+	maximum total bytes		 236940376	  22511656
+	maximum total K-bytes		    236941	     22512
+	maximum total M-bytes		       237	        23
 
 
                                      CITATION
@@ -1913,33 +1907,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
-       M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
-      R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
-      R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
-            J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:       16.4s     wall:       16.5s
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       28.7s     wall:       28.7s
diff --git a/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out b/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out
index 59fad52d603..c61aa3c0b32 100644
--- a/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out
+++ b/QA/tests/ch3f_trans_cosmo/ch3f_trans_cosmo.out
@@ -1,4 +1,4 @@
- argument  1 = ch3f_trans_cosmo.nw
+ argument  1 = ./ch3f_trans_cosmo.nw
 
 
 
@@ -44,15 +44,15 @@ task dft property
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2017
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -77,16 +77,17 @@ task dft property
            Job information
            ---------------
 
-    hostname        = kohn
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Sep 13 23:07:27 2017
-
-    compiled        = Wed_Sep_13_21:39:26_2017
-    source          = /home/niri/nwchem/nwchem-6.8
-    nwchem branch   = 6.8
-    nwchem revision = 29444
-    ga revision     = N/A
-    input           = ch3f_trans_cosmo.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:59:57 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./ch3f_trans_cosmo.nw
     prefix          = ch3f_trans_cosmo_dat.
     data base       = ./ch3f_trans_cosmo_dat.db
     status          = startup
@@ -98,10 +99,10 @@ task dft property
            Memory information
            ------------------
 
-    heap     =   13107194 doubles =    100.0 Mbytes
-    stack    =   13107199 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428793 doubles =    400.0 Mbytes
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -202,9 +203,6 @@ task dft property
 
 
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-6.8/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -334,19 +332,6 @@ task dft property
  dielectric constant -eps-     =  78.00
  screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -370,6 +355,19 @@ task dft property
  molecular surface =     65.836 angstrom**2
  molecular volume  =     37.565 angstrom**3
  G(cav/disp)       =      1.189 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -388,7 +386,7 @@ task dft property
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           This is a Direct SCF calculation.
           AO basis - number of functions:    35
                      number of shells:    23
@@ -431,7 +429,7 @@ task dft property
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -462,505 +460,505 @@ task dft property
 
  Grid_pts file          = ./ch3f_trans_cosmo_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     18        Max. recs in file   =    767234
+ Max. records in memory =     18        Max. recs in file   =    640091
 
- Grid integrated density:      17.999997888578
+ Grid integrated density:      17.999997593075
  Requested integration accuracy:   0.10E-06
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.88            12883618
+           Heap Space remaining (MW):       12.88            12883620
           Stack Space remaining (MW):       13.11            13106836
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -139.7045925476 -1.77D+02  1.78D-02  5.05D-01     0.3
- Grid integrated density:      17.999997939697
+ d= 0,ls=0.0,diis     1   -139.7045924125 -1.77D+02  1.78D-02  5.05D-01     0.5
+ Grid integrated density:      17.999997646651
  Requested integration accuracy:   0.10E-06
- d= 0,ls=0.0,diis     2   -139.6932237935  1.14D-02  1.02D-02  6.68D-01     0.4
- d= 0,ls=0.0,diis     3   -139.7494357042 -5.62D-02  1.59D-03  3.42D-02     0.6
- d= 0,ls=0.0,diis     4   -139.7513769874 -1.94D-03  6.05D-04  1.59D-03     0.7
- d= 0,ls=0.0,diis     5   -139.7515473667 -1.70D-04  1.23D-04  7.02D-05     0.9
+ d= 0,ls=0.0,diis     2   -139.6932236273  1.14D-02  1.02D-02  6.68D-01     0.7
+ d= 0,ls=0.0,diis     3   -139.7494357231 -5.62D-02  1.59D-03  3.42D-02     0.9
+ d= 0,ls=0.0,diis     4   -139.7513769998 -1.94D-03  6.05D-04  1.59D-03     1.1
+ d= 0,ls=0.0,diis     5   -139.7515473797 -1.70D-04  1.23D-04  7.02D-05     1.3
   Resetting Diis
- d= 0,ls=0.0,diis     6   -139.7515542046 -6.84D-06  5.14D-06  8.51D-08     1.0
- d= 0,ls=0.0,diis     7   -139.7515542138 -9.24D-09  3.97D-07  1.74D-10     1.1
+ d= 0,ls=0.0,diis     6   -139.7515542174 -6.84D-06  5.14D-06  8.51D-08     1.5
+ d= 0,ls=0.0,diis     7   -139.7515542266 -9.24D-09  3.96D-07  1.74D-10     1.7
  Alternative 1
- -atmefc- energy =       0.077356302458
- -elcefc- energy =      -0.087488064938
- -efcefc- energy =       0.005065881240
+ -atmefc- energy =       0.077325997609
+ -elcefc- energy =      -0.087408735259
+ -efcefc- energy =       0.005041368825
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.005065881240
- -allefc- energy =      -0.010131762481     -0.010131762481
- -ecos  - energy =       0.082422183698
+ -solnrg- energy =      -0.005041368825
+ -allefc- energy =      -0.010082737649     -0.010082737649
+ -ecos  - energy =       0.082367366434
  Alternative 2
- -atmefc- energy =       0.077356302458
- -elcefc- energy =      -0.087488064938
- -allefc- energy =      -0.010131762481
- -solnrg- energy =      -0.005065881240
- -ecos  - energy =       0.082422183698
+ -atmefc- energy =       0.077325997609
+ -elcefc- energy =      -0.087408735259
+ -allefc- energy =      -0.010082737649
+ -solnrg- energy =      -0.005041368825
+ -ecos  - energy =       0.082367366434
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.88            12883258
+           Heap Space remaining (MW):       12.88            12883260
           Stack Space remaining (MW):       13.11            13106836
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -139.7566200951 -5.07D-03  2.70D-03  2.10D-03     1.3
+ d= 0,ls=0.0,diis     1   -139.7565955954 -5.04D-03  2.68D-03  2.05D-03     1.9
  Alternative 1
- -atmefc- energy =       0.092432357341
- -elcefc- energy =      -0.105812098381
- -efcefc- energy =       0.006689870520
+ -atmefc- energy =       0.092235634098
+ -elcefc- energy =      -0.105500013107
+ -efcefc- energy =       0.006632189505
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.006689870520
- -allefc- energy =      -0.013379741040     -0.013379741040
- -ecos  - energy =       0.099122227861
+ -solnrg- energy =      -0.006632189505
+ -allefc- energy =      -0.013264379009     -0.013264379009
+ -ecos  - energy =       0.098867823602
  Alternative 2
- -atmefc- energy =       0.092432357341
- -elcefc- energy =      -0.105812098381
- -allefc- energy =      -0.013379741040
- -solnrg- energy =      -0.006689870520
- -ecos  - energy =       0.099122227861
- d= 0,ls=0.0,diis     2   -139.7571912557 -5.71D-04  5.07D-04  1.65D-03     1.5
+ -atmefc- energy =       0.092235634098
+ -elcefc- energy =      -0.105500013107
+ -allefc- energy =      -0.013264379009
+ -solnrg- energy =      -0.006632189505
+ -ecos  - energy =       0.098867823602
+ d= 0,ls=0.0,diis     2   -139.7571545930 -5.59D-04  5.03D-04  1.62D-03     2.1
  Alternative 1
- -atmefc- energy =       0.090697424201
- -elcefc- energy =      -0.103622195647
- -efcefc- energy =       0.006462385723
+ -atmefc- energy =       0.090520009850
+ -elcefc- energy =      -0.103336509882
+ -efcefc- energy =       0.006408250016
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.006462385723
- -allefc- energy =      -0.012924771446     -0.012924771446
- -ecos  - energy =       0.097159809924
+ -solnrg- energy =      -0.006408250016
+ -allefc- energy =      -0.012816500032     -0.012816500032
+ -ecos  - energy =       0.096928259866
  Alternative 2
- -atmefc- energy =       0.090697424201
- -elcefc- energy =      -0.103622195647
- -allefc- energy =      -0.012924771446
- -solnrg- energy =      -0.006462385723
- -ecos  - energy =       0.097159809924
- d= 0,ls=0.0,diis     3   -139.7572992658 -1.08D-04  1.58D-04  2.43D-04     1.6
+ -atmefc- energy =       0.090520009850
+ -elcefc- energy =      -0.103336509882
+ -allefc- energy =      -0.012816500032
+ -solnrg- energy =      -0.006408250016
+ -ecos  - energy =       0.096928259866
+ d= 0,ls=0.0,diis     3   -139.7572605344 -1.06D-04  1.56D-04  2.38D-04     2.3
  Alternative 1
- -atmefc- energy =       0.091072503841
- -elcefc- energy =      -0.104141671261
- -efcefc- energy =       0.006534583710
+ -atmefc- energy =       0.090871236904
+ -elcefc- energy =      -0.103827034509
+ -efcefc- energy =       0.006477898802
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.006534583710
- -allefc- energy =      -0.013069167420     -0.013069167420
- -ecos  - energy =       0.097607087551
+ -solnrg- energy =      -0.006477898802
+ -allefc- energy =      -0.012955797605     -0.012955797605
+ -ecos  - energy =       0.097349135707
  Alternative 2
- -atmefc- energy =       0.091072503841
- -elcefc- energy =      -0.104141671261
- -allefc- energy =      -0.013069167420
- -solnrg- energy =      -0.006534583710
- -ecos  - energy =       0.097607087551
- d= 0,ls=0.0,diis     4   -139.7573139483 -1.47D-05  4.63D-05  5.03D-06     1.8
+ -atmefc- energy =       0.090871236904
+ -elcefc- energy =      -0.103827034509
+ -allefc- energy =      -0.012955797605
+ -solnrg- energy =      -0.006477898802
+ -ecos  - energy =       0.097349135707
+ d= 0,ls=0.0,diis     4   -139.7572748787 -1.43D-05  4.60D-05  4.97D-06     2.5
  Alternative 1
- -atmefc- energy =       0.091321283313
- -elcefc- energy =      -0.104413467009
- -efcefc- energy =       0.006546091848
+ -atmefc- energy =       0.091126310529
+ -elcefc- energy =      -0.104104598800
+ -efcefc- energy =       0.006489144135
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.006546091848
- -allefc- energy =      -0.013092183696     -0.013092183696
- -ecos  - energy =       0.097867375161
+ -solnrg- energy =      -0.006489144135
+ -allefc- energy =      -0.012978288270     -0.012978288270
+ -ecos  - energy =       0.097615454665
  Alternative 2
- -atmefc- energy =       0.091321283313
- -elcefc- energy =      -0.104413467009
- -allefc- energy =      -0.013092183696
- -solnrg- energy =      -0.006546091848
- -ecos  - energy =       0.097867375161
- d= 0,ls=0.0,diis     5   -139.7573143675 -4.19D-07  1.60D-05  1.70D-06     1.9
+ -atmefc- energy =       0.091126310529
+ -elcefc- energy =      -0.104104598800
+ -allefc- energy =      -0.012978288270
+ -solnrg- energy =      -0.006489144135
+ -ecos  - energy =       0.097615454665
+ d= 0,ls=0.0,diis     5   -139.7572752952 -4.17D-07  1.58D-05  1.67D-06     2.7
  Alternative 1
- -atmefc- energy =       0.091294673038
- -elcefc- energy =      -0.104392668992
- -efcefc- energy =       0.006548997977
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.006548997977
- -allefc- energy =      -0.013097995954     -0.013097995954
- -ecos  - energy =       0.097843671015
+ -atmefc- energy =       0.091096851534
+ -elcefc- energy =      -0.104080803858
+ -efcefc- energy =       0.006491976162
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.006491976162
+ -allefc- energy =      -0.012983952324     -0.012983952324
+ -ecos  - energy =       0.097588827696
  Alternative 2
- -atmefc- energy =       0.091294673038
- -elcefc- energy =      -0.104392668992
- -allefc- energy =      -0.013097995954
- -solnrg- energy =      -0.006548997977
- -ecos  - energy =       0.097843671015
- d= 0,ls=0.0,diis     6   -139.7573145677 -2.00D-07  7.00D-07  1.29D-09     2.1
+ -atmefc- energy =       0.091096851534
+ -elcefc- energy =      -0.104080803858
+ -allefc- energy =      -0.012983952324
+ -solnrg- energy =      -0.006491976162
+ -ecos  - energy =       0.097588827696
+ d= 0,ls=0.0,diis     6   -139.7572754916 -1.96D-07  6.93D-07  1.24D-09     2.9
  Alternative 1
- -atmefc- energy =       0.091296308231
- -elcefc- energy =      -0.104394402868
- -efcefc- energy =       0.006549047318
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.006549047318
- -allefc- energy =      -0.013098094636     -0.013098094636
- -ecos  - energy =       0.097845355549
+ -atmefc- energy =       0.091098565631
+ -elcefc- energy =      -0.104082614582
+ -efcefc- energy =       0.006492024475
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.006492024475
+ -allefc- energy =      -0.012984048951     -0.012984048951
+ -ecos  - energy =       0.097590590106
  Alternative 2
- -atmefc- energy =       0.091296308231
- -elcefc- energy =      -0.104394402868
- -allefc- energy =      -0.013098094636
- -solnrg- energy =      -0.006549047318
- -ecos  - energy =       0.097845355549
- d= 0,ls=0.0,diis     7   -139.7573145679 -1.72D-10  5.09D-08  5.14D-12     2.3
-
-
-         Total DFT energy =     -139.757314567877
-      One electron energy =     -266.796244783775
-           Coulomb energy =      106.567131611808
-    Exchange-Corr. energy =      -17.043449346367
+ -atmefc- energy =       0.091098565631
+ -elcefc- energy =      -0.104082614582
+ -allefc- energy =      -0.012984048951
+ -solnrg- energy =      -0.006492024475
+ -ecos  - energy =       0.097590590106
+ d= 0,ls=0.0,diis     7   -139.7572754918 -1.67D-10  4.96D-08  5.04D-12     3.1
+
+
+         Total DFT energy =     -139.757275491756
+      One electron energy =     -266.795150021411
+           Coulomb energy =      106.566264314981
+    Exchange-Corr. energy =      -17.043382970339
  Nuclear repulsion energy =       37.417402594906
 
-             COSMO energy =        0.097845355549
+             COSMO energy =        0.097590590106
 
- Numeric. integr. density =       18.000000045838
+ Numeric. integr. density =       18.000000076977
 
-     Total iterative time =      2.1s
+     Total iterative time =      3.0s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -139.751554213796
-                 sol phase energy =      -139.757314567877
- (electrostatic) solvation energy =         0.005760354082 (    3.61 kcal/mol)
+                 gas phase energy =      -139.751554226599
+                 sol phase energy =      -139.757275491756
+ (electrostatic) solvation energy =         0.005721265157 (    3.59 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-2.464869D+01
+ Vector    1  Occ=2.000000D+00  E=-2.464865D+01
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 1.2D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.547666  2 F  s                 15      0.471991  2 F  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.023408D+01
+ Vector    2  Occ=2.000000D+00  E=-1.023419D+01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.562836  1 C  s                  2      0.464022  1 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.197628D+00
+ Vector    3  Occ=2.000000D+00  E=-1.197580D+00
               MO Center=  1.0D+00,  3.0D+00,  6.2D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.575416  2 F  s                 23      0.461294  2 F  s          
-    15     -0.194606  2 F  s                  6      0.139378  1 C  s          
-    14     -0.120332  2 F  s                 22     -0.079900  2 F  pz         
-     9      0.065770  1 C  pz                 2     -0.052875  1 C  s          
-    26     -0.050522  2 F  pz                 5      0.046523  1 C  pz         
+    19      0.575399  2 F  s                 23      0.461267  2 F  s          
+    15     -0.194598  2 F  s                  6      0.139423  1 C  s          
+    14     -0.120328  2 F  s                 22     -0.079938  2 F  pz         
+     9      0.065770  1 C  pz                 2     -0.052891  1 C  s          
+    26     -0.050587  2 F  pz                 5      0.046534  1 C  pz         
 
- Vector    4  Occ=2.000000D+00  E=-7.012958D-01
+ Vector    4  Occ=2.000000D+00  E=-7.014053D-01
               MO Center=  1.0D+00,  3.0D+00,  5.1D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.466568  1 C  s                 10      0.310428  1 C  s          
-    23     -0.221248  2 F  s                 19     -0.191491  2 F  s          
-     2     -0.166921  1 C  s                 22     -0.129391  2 F  pz         
-     1     -0.104743  1 C  s                 18     -0.091415  2 F  pz         
-    26     -0.090617  2 F  pz                27      0.090721  3 H  s          
-
- Vector    5  Occ=2.000000D+00  E=-4.861011D-01
-              MO Center=  9.8D-01,  3.0D+00,  5.9D+00, r^2= 1.3D+00
+     6      0.466556  1 C  s                 10      0.310669  1 C  s          
+    23     -0.221184  2 F  s                 19     -0.191487  2 F  s          
+     2     -0.166925  1 C  s                 22     -0.129166  2 F  pz         
+     1     -0.104746  1 C  s                 18     -0.091248  2 F  pz         
+    30      0.090863  4 H  s                 33      0.090863  5 H  s          
+
+ Vector    5  Occ=2.000000D+00  E=-4.860605D-01
+              MO Center=  9.9D-01,  3.0D+00,  5.9D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.355013  2 F  pz                26      0.328028  2 F  pz         
-    18      0.248836  2 F  pz                 9     -0.243777  1 C  pz         
-     5     -0.155747  1 C  pz                10      0.130577  1 C  s          
-    23      0.116536  2 F  s                 19      0.110170  2 F  s          
-    13     -0.060588  1 C  pz                30      0.059035  4 H  s          
+    22      0.355216  2 F  pz                26      0.327973  2 F  pz         
+    18      0.248958  2 F  pz                 9     -0.244002  1 C  pz         
+     5     -0.155821  1 C  pz                10      0.130297  1 C  s          
+    23      0.116949  2 F  s                 19      0.110444  2 F  s          
+    13     -0.060783  1 C  pz                30      0.058467  4 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-4.850784D-01
-              MO Center=  8.9D-01,  3.0D+00,  5.5D+00, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-4.851369D-01
+              MO Center=  1.1D+00,  3.0D+00,  5.5D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.274698  2 F  py                 8      0.265936  1 C  py         
-    25      0.246827  2 F  py                17      0.193451  2 F  py         
-    12      0.172206  1 C  py                 4      0.168329  1 C  py         
-    31      0.111703  4 H  s                 34     -0.111697  5 H  s          
-    30      0.106026  4 H  s                 33     -0.106020  5 H  s          
+    20      0.274217  2 F  px                 7      0.265891  1 C  px         
+    24      0.246243  2 F  px                16      0.193092  2 F  px         
+    11      0.172357  1 C  px                 3      0.168290  1 C  px         
+    28      0.131100  3 H  s                 27      0.124648  3 H  s          
+    31     -0.062322  4 H  s                 34     -0.062322  5 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-4.850666D-01
-              MO Center=  1.1D+00,  3.0D+00,  5.5D+00, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-4.851175D-01
+              MO Center=  8.9D-01,  3.0D+00,  5.5D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.274411  2 F  px                 7      0.265638  1 C  px         
-    24      0.246505  2 F  px                16      0.193239  2 F  px         
-    11      0.172231  1 C  px                 3      0.168121  1 C  px         
-    28      0.131272  3 H  s                 27      0.124980  3 H  s          
-    31     -0.061728  4 H  s                 34     -0.061739  5 H  s          
+    21      0.274468  2 F  py                 8      0.266090  1 C  py         
+    25      0.246519  2 F  py                17      0.193276  2 F  py         
+    12      0.172362  1 C  py                 4      0.168427  1 C  py         
+    31      0.111799  4 H  s                 34     -0.111799  5 H  s          
+    30      0.106100  4 H  s                 33     -0.106100  5 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-3.450597D-01
-              MO Center=  8.7D-01,  3.0D+00,  5.7D+00, r^2= 1.5D+00
+ Vector    8  Occ=2.000000D+00  E=-3.450884D-01
+              MO Center=  1.1D+00,  3.0D+00,  5.7D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.379232  2 F  py                21      0.355028  2 F  py         
-    17      0.256786  2 F  py                 8     -0.205616  1 C  py         
-    31     -0.194132  4 H  s                 34      0.194119  5 H  s          
-     4     -0.135722  1 C  py                30     -0.112665  4 H  s          
-    33      0.112657  5 H  s                 32     -0.083120  4 H  s          
+    24      0.379493  2 F  px                20      0.355243  2 F  px         
+    16      0.256952  2 F  px                28     -0.223986  3 H  s          
+     7     -0.205354  1 C  px                 3     -0.135557  1 C  px         
+    27     -0.129995  3 H  s                 31      0.111939  4 H  s          
+    34      0.111938  5 H  s                 29     -0.095868  3 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-3.450411D-01
-              MO Center=  1.1D+00,  3.0D+00,  5.7D+00, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-3.450755D-01
+              MO Center=  8.7D-01,  3.0D+00,  5.7D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.379286  2 F  px                20      0.355016  2 F  px         
-    16      0.256787  2 F  px                28     -0.223981  3 H  s          
-     7     -0.205652  1 C  px                 3     -0.135728  1 C  px         
-    27     -0.130106  3 H  s                 31      0.111963  4 H  s          
-    34      0.111985  5 H  s                 29     -0.095812  3 H  s          
+    25      0.379414  2 F  py                21      0.355211  2 F  py         
+    17      0.256922  2 F  py                 8     -0.205413  1 C  py         
+    31     -0.194058  4 H  s                 34      0.194059  5 H  s          
+     4     -0.135602  1 C  py                30     -0.112590  4 H  s          
+    33      0.112590  5 H  s                 32     -0.083036  4 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 6.121656D-02
+ Vector   10  Occ=0.000000D+00  E= 6.108169D-02
               MO Center=  1.0D+00,  3.0D+00,  4.6D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.816642  1 C  s                 29     -0.909386  3 H  s          
-    32     -0.913750  4 H  s                 35     -0.913750  5 H  s          
-    13     -0.506505  1 C  pz                 6      0.183063  1 C  s          
-    23      0.143447  2 F  s                  9     -0.112217  1 C  pz         
-     5     -0.088915  1 C  pz                 2     -0.083253  1 C  s          
+    10      1.817724  1 C  s                 29     -0.912576  3 H  s          
+    32     -0.912504  4 H  s                 35     -0.912504  5 H  s          
+    13     -0.504381  1 C  pz                 6      0.183343  1 C  s          
+    23      0.142022  2 F  s                  9     -0.112031  1 C  pz         
+     5     -0.088693  1 C  pz                 2     -0.083358  1 C  s          
 
- Vector   11  Occ=0.000000D+00  E= 1.009164D-01
+ Vector   11  Occ=0.000000D+00  E= 1.007988D-01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.057065  1 C  pz                23     -0.826390  2 F  s          
-    10      0.821309  1 C  s                 26      0.498972  2 F  pz         
-     9      0.274969  1 C  pz                22      0.211712  2 F  pz         
-     6      0.194765  1 C  s                 32     -0.174271  4 H  s          
-    35     -0.174271  5 H  s                 19     -0.169981  2 F  s          
+    13      1.058380  1 C  pz                23     -0.826503  2 F  s          
+    10      0.816775  1 C  s                 26      0.498686  2 F  pz         
+     9      0.274826  1 C  pz                22      0.211810  2 F  pz         
+     6      0.194610  1 C  s                 32     -0.171301  4 H  s          
+    35     -0.171301  5 H  s                 19     -0.169911  2 F  s          
 
- Vector   12  Occ=0.000000D+00  E= 1.199310D-01
-              MO Center=  2.7D-01,  3.0D+00,  4.5D+00, r^2= 4.3D+00
+ Vector   12  Occ=0.000000D+00  E= 1.198885D-01
+              MO Center=  1.7D+00,  3.0D+00,  4.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.718551  4 H  s                 35     -1.718549  5 H  s          
-    12     -1.080110  1 C  py                 8     -0.254269  1 C  py         
-     4     -0.176475  1 C  py                25      0.104867  2 F  py         
-    31      0.053435  4 H  s                 34     -0.053435  5 H  s          
-    30      0.027943  4 H  s                 33     -0.027943  5 H  s          
+    29      1.984227  3 H  s                 11     -1.078203  1 C  px         
+    32     -0.991188  4 H  s                 35     -0.991189  5 H  s          
+     7     -0.254555  1 C  px                 3     -0.176502  1 C  px         
+    24      0.104520  2 F  px                28      0.060313  3 H  s          
+    27      0.032287  3 H  s                 31     -0.030694  4 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 1.200421D-01
-              MO Center=  1.7D+00,  3.0D+00,  4.5D+00, r^2= 4.3D+00
+ Vector   13  Occ=0.000000D+00  E= 1.199019D-01
+              MO Center=  2.7D-01,  3.0D+00,  4.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.985857  3 H  s                 11     -1.078489  1 C  px         
-    32     -0.989667  4 H  s                 35     -0.989669  5 H  s          
-     7     -0.254472  1 C  px                 3     -0.176484  1 C  px         
-    24      0.104553  2 F  px                28      0.060397  3 H  s          
-    27      0.032346  3 H  s                 31     -0.030828  4 H  s          
+    32      1.718375  4 H  s                 35     -1.718374  5 H  s          
+    12     -1.079840  1 C  py                 8     -0.254375  1 C  py         
+     4     -0.176490  1 C  py                25      0.104835  2 F  py         
+    31      0.053453  4 H  s                 34     -0.053453  5 H  s          
+    30      0.027960  4 H  s                 33     -0.027960  5 H  s          
 
- Vector   14  Occ=0.000000D+00  E= 3.128520D-01
+ Vector   14  Occ=0.000000D+00  E= 3.127024D-01
               MO Center=  1.2D+00,  3.0D+00,  5.0D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.586219  1 C  py                31     -1.134232  4 H  s          
-    34      1.134231  5 H  s                 25     -0.269525  2 F  py         
-    32      0.178441  4 H  s                 35     -0.178441  5 H  s          
-    21     -0.103261  2 F  py                17     -0.083447  2 F  py         
-    30     -0.076611  4 H  s                 33      0.076611  5 H  s          
+    12      1.586481  1 C  py                31     -1.134222  4 H  s          
+    34      1.134222  5 H  s                 25     -0.269675  2 F  py         
+    32      0.178242  4 H  s                 35     -0.178242  5 H  s          
+    21     -0.103190  2 F  py                17     -0.083435  2 F  py         
+    30     -0.076607  4 H  s                 33      0.076607  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 3.129577D-01
+ Vector   15  Occ=0.000000D+00  E= 3.128075D-01
               MO Center=  7.8D-01,  3.0D+00,  5.0D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.587162  1 C  px                28     -1.309868  3 H  s          
-    31      0.655009  4 H  s                 34      0.655010  5 H  s          
-    24     -0.269608  2 F  px                29      0.205164  3 H  s          
-    20     -0.103267  2 F  px                32     -0.101811  4 H  s          
-    35     -0.101811  5 H  s                 27     -0.088549  3 H  s          
+    11      1.587170  1 C  px                28     -1.310295  3 H  s          
+    31      0.654678  4 H  s                 34      0.654677  5 H  s          
+    24     -0.269728  2 F  px                29      0.205038  3 H  s          
+    20     -0.103218  2 F  px                32     -0.101841  4 H  s          
+    35     -0.101841  5 H  s                 27     -0.088588  3 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 4.319006D-01
+ Vector   16  Occ=0.000000D+00  E= 4.317580D-01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.222639  1 C  pz                 9     -0.792719  1 C  pz         
-     6     -0.517922  1 C  s                 28      0.406648  3 H  s          
-    31      0.405974  4 H  s                 34      0.405974  5 H  s          
-    10     -0.367604  1 C  s                 23     -0.311941  2 F  s          
-     5     -0.270297  1 C  pz                22     -0.235387  2 F  pz         
+    13      1.222316  1 C  pz                 9     -0.792215  1 C  pz         
+     6     -0.517597  1 C  s                 28      0.408558  3 H  s          
+    31      0.407663  4 H  s                 34      0.407663  5 H  s          
+    10     -0.372506  1 C  s                 23     -0.310903  2 F  s          
+     5     -0.270172  1 C  pz                22     -0.235416  2 F  pz         
 
- Vector   17  Occ=0.000000D+00  E= 4.831906D-01
+ Vector   17  Occ=0.000000D+00  E= 4.830773D-01
               MO Center=  1.0D+00,  3.0D+00,  4.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.805869  1 C  s                 28     -1.166140  3 H  s          
-    31     -1.167069  4 H  s                 34     -1.167069  5 H  s          
-     9     -0.467852  1 C  pz                23     -0.438800  2 F  s          
-    29      0.257324  3 H  s                 32      0.257039  4 H  s          
-    35      0.257039  5 H  s                  6      0.206403  1 C  s          
+    10      1.804727  1 C  s                 28     -1.165239  3 H  s          
+    31     -1.166527  4 H  s                 34     -1.166527  5 H  s          
+     9     -0.468935  1 C  pz                23     -0.439385  2 F  s          
+    29      0.257990  3 H  s                 32      0.256873  4 H  s          
+    35      0.256873  5 H  s                  6      0.205995  1 C  s          
 
- Vector   18  Occ=0.000000D+00  E= 5.648696D-01
-              MO Center=  7.4D-01,  3.0D+00,  4.8D+00, r^2= 3.0D+00
+ Vector   18  Occ=0.000000D+00  E= 5.647594D-01
+              MO Center=  1.3D+00,  3.0D+00,  4.8D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.918635  1 C  py                32     -1.676479  4 H  s          
-    35      1.676480  5 H  s                  8     -1.045108  1 C  py         
-    31      0.459397  4 H  s                 34     -0.459397  5 H  s          
-     4     -0.273449  1 C  py                25     -0.131074  2 F  py         
-    30      0.077366  4 H  s                 33     -0.077366  5 H  s          
+    29     -1.935847  3 H  s                 11      1.919330  1 C  px         
+     7     -1.044995  1 C  px                32      0.968113  4 H  s          
+    35      0.968115  5 H  s                 28      0.529527  3 H  s          
+     3     -0.273424  1 C  px                31     -0.265514  4 H  s          
+    34     -0.265515  5 H  s                 24     -0.131201  2 F  px         
 
- Vector   19  Occ=0.000000D+00  E= 5.648970D-01
-              MO Center=  1.3D+00,  3.0D+00,  4.8D+00, r^2= 3.0D+00
+ Vector   19  Occ=0.000000D+00  E= 5.647776D-01
+              MO Center=  7.4D-01,  3.0D+00,  4.8D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -1.935579  3 H  s                 11      1.919089  1 C  px         
-     7     -1.044995  1 C  px                32      0.968235  4 H  s          
-    35      0.968232  5 H  s                 28      0.530207  3 H  s          
-     3     -0.273428  1 C  px                31     -0.265042  4 H  s          
-    34     -0.265042  5 H  s                 24     -0.131114  2 F  px         
+    12      1.918662  1 C  py                32     -1.676684  4 H  s          
+    35      1.676684  5 H  s                  8     -1.045075  1 C  py         
+    31      0.459458  4 H  s                 34     -0.459457  5 H  s          
+     4     -0.273443  1 C  py                25     -0.131145  2 F  py         
+    30      0.077369  4 H  s                 33     -0.077369  5 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 7.235712D-01
+ Vector   20  Occ=0.000000D+00  E= 7.234186D-01
               MO Center=  1.0D+00,  3.0D+00,  4.7D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      5.056716  1 C  s                  6     -2.050856  1 C  s          
-    29     -0.941106  3 H  s                 32     -0.940982  4 H  s          
-    35     -0.940982  5 H  s                 13     -0.580879  1 C  pz         
-    23     -0.491696  2 F  s                 26      0.459607  2 F  pz         
-    28     -0.445840  3 H  s                 31     -0.445997  4 H  s          
-
- Vector   21  Occ=0.000000D+00  E= 1.005342D+00
-              MO Center=  1.0D+00,  3.0D+00,  6.8D+00, r^2= 9.6D-01
+    10      5.057190  1 C  s                  6     -2.051135  1 C  s          
+    29     -0.940578  3 H  s                 32     -0.941319  4 H  s          
+    35     -0.941319  5 H  s                 13     -0.580236  1 C  pz         
+    23     -0.492109  2 F  s                 26      0.459284  2 F  pz         
+    28     -0.445981  3 H  s                 31     -0.445983  4 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 1.005742D+00
+              MO Center=  1.0D+00,  3.0D+00,  6.8D+00, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.344295  2 F  pz                22     -0.724379  2 F  pz         
-     6      0.604697  1 C  s                 19     -0.422575  2 F  s          
-     9      0.399761  1 C  pz                10     -0.317452  1 C  s          
-    23      0.282210  2 F  s                 18     -0.216822  2 F  pz         
-    13     -0.092510  1 C  pz                15      0.075856  2 F  s          
+    26      1.344429  2 F  pz                22     -0.724304  2 F  pz         
+     6      0.604165  1 C  s                 19     -0.422736  2 F  s          
+     9      0.399807  1 C  pz                10     -0.315855  1 C  s          
+    23      0.282184  2 F  s                 18     -0.216806  2 F  pz         
+    13     -0.092689  1 C  pz                15      0.075882  2 F  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.041176D+00
+ Vector   22  Occ=0.000000D+00  E= 1.041231D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.338599  2 F  py                21     -0.784725  2 F  py         
-    12     -0.758011  1 C  py                31      0.297014  4 H  s          
-    34     -0.297010  5 H  s                 17     -0.260524  2 F  py         
-    32      0.120549  4 H  s                 35     -0.120548  5 H  s          
-     8     -0.060658  1 C  py         
+    25      1.338571  2 F  py                21     -0.784728  2 F  py         
+    12     -0.757748  1 C  py                31      0.296936  4 H  s          
+    34     -0.296936  5 H  s                 17     -0.260529  2 F  py         
+    32      0.120482  4 H  s                 35     -0.120482  5 H  s          
+     8     -0.060714  1 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 1.041205D+00
+ Vector   23  Occ=0.000000D+00  E= 1.041252D+00
               MO Center=  9.6D-01,  3.0D+00,  6.4D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.338657  2 F  px                20     -0.784725  2 F  px         
-    11     -0.758334  1 C  px                28      0.342865  3 H  s          
-    16     -0.260521  2 F  px                31     -0.171705  4 H  s          
-    34     -0.171712  5 H  s                 29      0.139269  3 H  s          
-    32     -0.069804  4 H  s                 35     -0.069807  5 H  s          
+    24      1.338634  2 F  px                20     -0.784730  2 F  px         
+    11     -0.758129  1 C  px                28      0.342820  3 H  s          
+    16     -0.260525  2 F  px                31     -0.171640  4 H  s          
+    34     -0.171639  5 H  s                 29      0.139247  3 H  s          
+    32     -0.069751  4 H  s                 35     -0.069750  5 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 1.693419D+00
+ Vector   24  Occ=0.000000D+00  E= 1.693453D+00
               MO Center=  1.0D+00,  3.0D+00,  6.0D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -3.003343  2 F  s                 10      2.737543  1 C  s          
-    19      1.780106  2 F  s                 26      1.352571  2 F  pz         
-     9      0.658000  1 C  pz                13      0.484206  1 C  pz         
-    28     -0.464482  3 H  s                 31     -0.464794  4 H  s          
-    34     -0.464794  5 H  s                 22     -0.291160  2 F  pz         
-
- Vector   25  Occ=0.000000D+00  E= 2.189059D+00
-              MO Center=  9.9D-01,  3.0D+00,  4.7D+00, r^2= 2.1D+00
+    23     -3.003304  2 F  s                 10      2.737448  1 C  s          
+    19      1.780070  2 F  s                 26      1.352657  2 F  pz         
+     9      0.658053  1 C  pz                13      0.484211  1 C  pz         
+    28     -0.464379  3 H  s                 31     -0.464732  4 H  s          
+    34     -0.464732  5 H  s                 22     -0.291186  2 F  pz         
+
+ Vector   25  Occ=0.000000D+00  E= 2.188914D+00
+              MO Center=  1.0D+00,  3.0D+00,  4.7D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.465278  4 H  s                 34      1.465278  5 H  s          
-    28      1.453891  3 H  s                 10     -1.301014  1 C  s          
-    30     -0.870121  4 H  s                 33     -0.870121  5 H  s          
-    27     -0.862823  3 H  s                 23      0.466673  2 F  s          
-     9      0.386542  1 C  pz                 5     -0.329152  1 C  pz         
+    28      1.460541  3 H  s                 31      1.462060  4 H  s          
+    34      1.462060  5 H  s                 10     -1.301306  1 C  s          
+    27     -0.867154  3 H  s                 30     -0.867984  4 H  s          
+    33     -0.867984  5 H  s                 23      0.466855  2 F  s          
+     9      0.386456  1 C  pz                 5     -0.329080  1 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 2.206013D+00
-              MO Center=  4.8D-01,  3.0D+00,  4.6D+00, r^2= 1.8D+00
+ Vector   26  Occ=0.000000D+00  E= 2.205884D+00
+              MO Center=  1.5D+00,  3.0D+00,  4.6D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      1.534275  4 H  s                 34     -1.534276  5 H  s          
-    30     -1.002673  4 H  s                 33      1.002674  5 H  s          
-    32     -0.846118  4 H  s                 35      0.846119  5 H  s          
-     8     -0.702829  1 C  py                 4      0.494421  1 C  py         
-    12      0.115229  1 C  py                25      0.053685  2 F  py         
+    28      1.772131  3 H  s                 27     -1.158101  3 H  s          
+    29     -0.977069  3 H  s                 31     -0.885140  4 H  s          
+    34     -0.885114  5 H  s                  7     -0.703172  1 C  px         
+    30      0.578412  4 H  s                 33      0.578395  5 H  s          
+     3      0.494623  1 C  px                32      0.488206  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 2.206092D+00
-              MO Center=  1.5D+00,  3.0D+00,  4.6D+00, r^2= 1.8D+00
+ Vector   27  Occ=0.000000D+00  E= 2.205897D+00
+              MO Center=  4.8D-01,  3.0D+00,  4.6D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28      1.777508  3 H  s                 27     -1.161277  3 H  s          
-    29     -0.978055  3 H  s                 31     -0.879696  4 H  s          
-    34     -0.879694  5 H  s                  7     -0.703245  1 C  px         
-    30      0.575174  4 H  s                 33      0.575173  5 H  s          
-     3      0.494665  1 C  px                32      0.487234  4 H  s          
+    31      1.534278  4 H  s                 34     -1.534293  5 H  s          
+    30     -1.002673  4 H  s                 33      1.002683  5 H  s          
+    32     -0.846115  4 H  s                 35      0.846123  5 H  s          
+     8     -0.702818  1 C  py                 4      0.494408  1 C  py         
+    12      0.115219  1 C  py                25      0.053690  2 F  py         
 
- Vector   28  Occ=0.000000D+00  E= 2.779132D+00
+ Vector   28  Occ=0.000000D+00  E= 2.778984D+00
               MO Center=  1.0D+00,  3.0D+00,  4.9D+00, r^2= 8.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.664096  1 C  pz                 5     -1.306811  1 C  pz         
-    10      1.068084  1 C  s                 13     -0.710248  1 C  pz         
-    28     -0.426739  3 H  s                 31     -0.426750  4 H  s          
-    34     -0.426750  5 H  s                 26      0.295200  2 F  pz         
-    27      0.285410  3 H  s                 30      0.285423  4 H  s          
+     9      1.664111  1 C  pz                 5     -1.306829  1 C  pz         
+    10      1.068058  1 C  s                 13     -0.710250  1 C  pz         
+    28     -0.426607  3 H  s                 31     -0.426689  4 H  s          
+    34     -0.426689  5 H  s                 26      0.295208  2 F  pz         
+    27      0.285327  3 H  s                 30      0.285401  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 2.840099D+00
+ Vector   29  Occ=0.000000D+00  E= 2.839980D+00
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.598790  1 C  py                 4     -1.258818  1 C  py         
-    12     -1.100493  1 C  py                30     -0.532165  4 H  s          
-    33      0.532164  5 H  s                 31      0.417536  4 H  s          
-    34     -0.417535  5 H  s                 32      0.365162  4 H  s          
-    35     -0.365161  5 H  s                 25      0.046695  2 F  py         
+     8      1.598800  1 C  py                 4     -1.258823  1 C  py         
+    12     -1.100500  1 C  py                30     -0.532154  4 H  s          
+    33      0.532155  5 H  s                 31      0.417514  4 H  s          
+    34     -0.417515  5 H  s                 32      0.365186  4 H  s          
+    35     -0.365187  5 H  s                 25      0.046693  2 F  py         
 
- Vector   30  Occ=0.000000D+00  E= 2.840219D+00
+ Vector   30  Occ=0.000000D+00  E= 2.840090D+00
               MO Center=  9.9D-01,  3.0D+00,  5.0D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.598573  1 C  px                 3     -1.258722  1 C  px         
-    11     -1.100571  1 C  px                27     -0.614688  3 H  s          
-    28      0.482538  3 H  s                 29      0.421348  3 H  s          
-    30      0.307399  4 H  s                 33      0.307401  5 H  s          
-    31     -0.241268  4 H  s                 34     -0.241269  5 H  s          
+     7      1.598604  1 C  px                 3     -1.258742  1 C  px         
+    11     -1.100585  1 C  px                27     -0.614626  3 H  s          
+    28      0.482439  3 H  s                 29      0.421415  3 H  s          
+    30      0.307394  4 H  s                 33      0.307392  5 H  s          
+    31     -0.241258  4 H  s                 34     -0.241257  5 H  s          
 
- Vector   31  Occ=0.000000D+00  E= 6.083909D+00
+ Vector   31  Occ=0.000000D+00  E= 6.083968D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.412948  2 F  py                17     -1.250990  2 F  py         
-    25     -0.631065  2 F  py                12      0.276504  1 C  py         
-    31     -0.078611  4 H  s                 34      0.078579  5 H  s          
-     8     -0.071236  1 C  py                32     -0.064292  4 H  s          
-    35      0.064266  5 H  s                  4      0.050627  1 C  py         
+    21      1.412950  2 F  py                17     -1.250989  2 F  py         
+    25     -0.631063  2 F  py                12      0.276491  1 C  py         
+    31     -0.078591  4 H  s                 34      0.078592  5 H  s          
+     8     -0.071229  1 C  py                32     -0.064276  4 H  s          
+    35      0.064276  5 H  s                  4      0.050624  1 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 6.083925D+00
+ Vector   32  Occ=0.000000D+00  E= 6.083979D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.412956  2 F  px                16     -1.250990  2 F  px         
-    24     -0.631087  2 F  px                11      0.276573  1 C  px         
-    28     -0.090721  3 H  s                 29     -0.074204  3 H  s          
-     7     -0.071238  1 C  px                 3      0.050628  1 C  px         
-    31      0.045439  4 H  s                 34      0.045495  5 H  s          
+    24     -0.631084  2 F  px                11      0.276561  1 C  px         
+    28     -0.090718  3 H  s                 29     -0.074205  3 H  s          
+     7     -0.071232  1 C  px                 3      0.050625  1 C  px         
+    31      0.045466  4 H  s                 34      0.045465  5 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 6.098646D+00
+ Vector   33  Occ=0.000000D+00  E= 6.098767D+00
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 3.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.446174  2 F  pz                18     -1.256687  2 F  pz         
-    26     -0.715007  2 F  pz                23      0.341283  2 F  s          
-    10     -0.319326  1 C  s                 13     -0.179035  1 C  pz         
-    19     -0.158127  2 F  s                  9      0.085692  1 C  pz         
-     5     -0.075738  1 C  pz                29      0.029685  3 H  s          
+    22      1.446190  2 F  pz                18     -1.256683  2 F  pz         
+    26     -0.715050  2 F  pz                23      0.341312  2 F  s          
+    10     -0.319372  1 C  s                 13     -0.179034  1 C  pz         
+    19     -0.158131  2 F  s                  9      0.085666  1 C  pz         
+     5     -0.075731  1 C  pz                29      0.029677  3 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.331020D+01
+ Vector   34  Occ=0.000000D+00  E= 2.331008D+01
               MO Center=  1.0D+00,  3.0D+00,  5.0D+00, r^2= 9.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2     -2.173141  1 C  s                  1      2.026011  1 C  s          
-    10     -0.503257  1 C  s                  6      0.468658  1 C  s          
-    29      0.100367  3 H  s                 32      0.100416  4 H  s          
-    35      0.100416  5 H  s                 13      0.047401  1 C  pz         
-    26      0.028719  2 F  pz         
+    10     -0.503255  1 C  s                  6      0.468658  1 C  s          
+    29      0.100366  3 H  s                 32      0.100416  4 H  s          
+    35      0.100416  5 H  s                 13      0.047399  1 C  pz         
+    26      0.028720  2 F  pz         
 
- Vector   35  Occ=0.000000D+00  E= 6.671980D+01
+ Vector   35  Occ=0.000000D+00  E= 6.671984D+01
               MO Center=  1.0D+00,  3.0D+00,  6.4D+00, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15     -2.394457  2 F  s                 14      2.325824  2 F  s          
     23     -0.235720  2 F  s                 19      0.209429  2 F  s          
-    10      0.167168  1 C  s                 26      0.072402  2 F  pz         
+    10      0.167168  1 C  s                 26      0.072401  2 F  pz         
     13      0.048851  1 C  pz                28     -0.033137  3 H  s          
     31     -0.033151  4 H  s                 34     -0.033151  5 H  s          
 
@@ -982,24 +980,22 @@ task dft property
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -9.000000     -9.000000     18.000000
 
-     1   1 0 0      0.000669    -17.007200    -17.007200     34.015068
-     1   0 1 0     -0.000000    -51.022602    -51.022602    102.045203
-     1   0 0 1     -0.990887    -96.301717    -96.301717    191.612546
+     1   1 0 0     -0.000057    -17.007562    -17.007562     34.015068
+     1   0 1 0      0.000000    -51.022602    -51.022602    102.045203
+     1   0 0 1     -0.989256    -96.300901    -96.300901    191.612546
 
-     2   2 0 0     -8.694602    -39.317263    -39.317263     69.939923
-     2   1 1 0      0.003790    -96.416841    -96.416841    192.837473
-     2   1 0 1     -1.867133   -181.981170   -181.981170    362.095208
-     2   0 2 0     -8.698443   -296.434071   -296.434071    584.169699
-     2   0 1 1     -5.617515   -545.951570   -545.951570   1086.285624
-     2   0 0 2    -30.357478  -1053.558001  -1053.558001   2076.758525
+     2   2 0 0     -8.698223    -39.319073    -39.319073     69.939923
+     2   1 1 0     -0.000321    -96.418897    -96.418897    192.837473
+     2   1 0 1     -1.870531   -181.982869   -181.982869    362.095208
+     2   0 2 0     -8.698099   -296.433899   -296.433899    584.169699
+     2   0 1 1     -5.608266   -545.946945   -545.946945   1086.285624
+     2   0 0 2    -30.323673  -1053.541099  -1053.541099   2076.758525
 
 
           -----------------------------------------
           Chemical Shielding Tensors (GIAO, in ppm)
           -----------------------------------------
 
-    0 giaofock schwarz done =      99.85%
-    0 giaofock schwarz done =      99.85%
                                 NWChem CPHF Module
                                 ------------------
 
@@ -1018,19 +1014,6 @@ task dft property
  dielectric constant -eps-     =  78.00
  screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  9.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -1054,6 +1037,19 @@ task dft property
  molecular surface =     65.836 angstrom**2
  molecular volume  =     37.565 angstrom**3
  G(cav/disp)       =      1.189 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  9.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -1067,7 +1063,7 @@ task dft property
   max iterations   =       50
   max subspace     =       30
 
- SCF residual:    2.0295137442641336E-007
+ SCF residual:    1.9901470139926053E-007
 
 
 Iterative solution of linear equations
@@ -1076,166 +1072,166 @@ Iterative solution of linear equations
   Maximum subspace       30
         Iterations       50
        Convergence  1.0D-04
-        Start time      3.6
+        Start time      5.8
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      3    8.09D-01       4.2
-     2      6    2.63D-02       4.8
-     3      9    6.95D-04       5.4
-     4     12    6.43D-05       6.0
+     1      3    8.10D-01       6.5
+     2      6    2.63D-02       7.2
+     3      9    6.95D-04       7.9
+     4     12    6.40D-05       8.6
 
  Wrote CPHF data to ./ch3f_trans_cosmo_dat.shieldcphf
 
  Calc. par tensor-> nonrel
       Atom:    1  C 
         Diamagnetic
-    243.2540     -0.0000     -0.0018
-     -0.0000    243.2765     -0.0000
-     -0.0018     -0.0000    258.4031
+    243.2752      0.0000     -0.0052
+      0.0000    243.2847      0.0000
+     -0.0052      0.0000    258.4060
 
         Paramagnetic
-   -160.8440     -0.0009     -0.0694
-     -0.0009   -160.8785      0.0007
-     -0.0694      0.0007    -68.8227
+   -160.7998     -0.0009     -0.0697
+     -0.0009   -160.8084      0.0007
+     -0.0697      0.0007    -68.7734
 
         Total Shielding Tensor
-     82.4100     -0.0009     -0.0712
-     -0.0009     82.3980      0.0007
-     -0.0712      0.0007    189.5805
+     82.4754     -0.0009     -0.0749
+     -0.0009     82.4763      0.0007
+     -0.0749      0.0007    189.6326
 
-           isotropic =     118.1295
-          anisotropy =     107.1765
+           isotropic =     118.1948
+          anisotropy =     107.1569
 
           Principal Components and Axis System
                  1           2           3
-              189.5805     82.4100     82.3979
+              189.6327     82.4769     82.4748
 
-      1        -0.0007      0.9970      0.0773
-      2         0.0000     -0.0773      0.9970
-      3         1.0000      0.0007      0.0000
+      1        -0.0007     -0.5120      0.8590
+      2         0.0000      0.8590      0.5120
+      3         1.0000     -0.0004      0.0006
 
 
 
       Atom:    2  F 
         Diamagnetic
-    466.2486     -0.0000      0.0079
-     -0.0000    466.2469     -0.0000
-      0.0079     -0.0000    493.9760
+    466.2166      0.0000      0.0057
+      0.0000    466.2154      0.0000
+      0.0057      0.0000    493.9763
 
         Paramagnetic
-     29.6361      0.0052     -0.0932
-      0.0052     29.6467      0.0001
-     -0.0932      0.0001    -75.8277
+     29.6051      0.0052     -0.0871
+      0.0052     29.5366      0.0001
+     -0.0871      0.0001    -75.8769
 
         Total Shielding Tensor
-    495.8847      0.0052     -0.0853
-      0.0052    495.8936      0.0001
-     -0.0853      0.0001    418.1483
+    495.8216      0.0052     -0.0815
+      0.0052    495.7520      0.0001
+     -0.0815      0.0001    418.0994
 
-           isotropic =     469.9755
-          anisotropy =      38.8807
+           isotropic =     469.8910
+          anisotropy =      38.8966
 
           Principal Components and Axis System
                  1           2           3
-              495.8960    495.8824    418.1482
+              495.8221    495.7516    418.0993
 
-      1         0.4212      0.9070      0.0011
-      2         0.9070     -0.4212     -0.0000
-      3        -0.0005     -0.0010      1.0000
+      1         0.9973     -0.0734      0.0010
+      2         0.0734      0.9973     -0.0000
+      3        -0.0010      0.0001      1.0000
 
 
 
       Atom:    3  H 
         Diamagnetic
-     35.4589      0.0000     -6.1017
-      0.0000     22.8842     -0.0000
-     -6.1017     -0.0000     28.6886
+     35.4669      0.0000     -6.1013
+      0.0000     22.8916      0.0000
+     -6.1013      0.0000     28.6956
 
         Paramagnetic
-     -7.2692     -0.0000      3.3320
-     -0.0000      2.3625      0.0000
-      3.3320      0.0000      2.8260
+     -7.2682     -0.0000      3.3320
+     -0.0000      2.3619      0.0000
+      3.3320      0.0000      2.8252
 
         Total Shielding Tensor
-     28.1897     -0.0000     -2.7697
-     -0.0000     25.2467      0.0000
-     -2.7697      0.0000     31.5146
+     28.1987     -0.0000     -2.7693
+     -0.0000     25.2536      0.0000
+     -2.7693      0.0000     31.5207
 
-           isotropic =      28.3170
-          anisotropy =       7.1482
+           isotropic =      28.3243
+          anisotropy =       7.1469
 
           Principal Components and Axis System
                  1           2           3
-               33.0825     26.6219     25.2467
+               33.0889     26.6305     25.2536
 
-      1        -0.4926      0.8702      0.0000
+      1        -0.4928      0.8702      0.0000
       2         0.0000     -0.0000      1.0000
-      3         0.8702      0.4926      0.0000
+      3         0.8702      0.4928      0.0000
 
 
 
       Atom:    4  H 
         Diamagnetic
-     26.0410     -5.4456      3.0509
-     -5.4456     32.3305     -5.2839
-      3.0509     -5.2839     28.7067
+     26.0415     -5.4474      3.0510
+     -5.4474     32.3305     -5.2845
+      3.0510     -5.2845     28.7041
 
         Paramagnetic
-     -0.0500      4.1751     -1.6675
-      4.1751     -4.8690      2.8891
-     -1.6675      2.8891      2.8207
+     -0.0479      4.1747     -1.6674
+      4.1747     -4.8650      2.8884
+     -1.6674      2.8884      2.8191
 
         Total Shielding Tensor
-     25.9910     -1.2705      1.3835
-     -1.2705     27.4616     -2.3948
-      1.3835     -2.3948     31.5274
+     25.9935     -1.2727      1.3835
+     -1.2727     27.4656     -2.3961
+      1.3835     -2.3961     31.5232
 
-           isotropic =      28.3267
-          anisotropy =       7.1448
+           isotropic =      28.3275
+          anisotropy =       7.1424
 
           Principal Components and Axis System
                  1           2           3
-               33.0899     26.6317     25.2584
+               33.0890     26.6340     25.2593
 
-      1         0.2459     -0.4343      0.8666
-      2        -0.4260      0.7546      0.4991
-      3         0.8707      0.4919     -0.0006
+      1         0.2462     -0.4345      0.8663
+      2        -0.4266      0.7541      0.4994
+      3         0.8703      0.4925     -0.0003
 
 
 
       Atom:    5  H 
         Diamagnetic
-     26.0410      5.4456      3.0509
-      5.4456     32.3305      5.2839
-      3.0509      5.2839     28.7067
+     26.0415      5.4474      3.0510
+      5.4474     32.3305      5.2845
+      3.0510      5.2845     28.7041
 
         Paramagnetic
-     -0.0501     -4.1751     -1.6675
-     -4.1751     -4.8690     -2.8891
-     -1.6675     -2.8891      2.8207
+     -0.0480     -4.1748     -1.6674
+     -4.1748     -4.8650     -2.8884
+     -1.6674     -2.8884      2.8192
 
         Total Shielding Tensor
-     25.9909      1.2704      1.3835
-      1.2704     27.4616      2.3948
-      1.3835      2.3948     31.5274
+     25.9935      1.2727      1.3835
+      1.2727     27.4656      2.3961
+      1.3835      2.3961     31.5233
 
-           isotropic =      28.3266
-          anisotropy =       7.1448
+           isotropic =      28.3274
+          anisotropy =       7.1424
 
           Principal Components and Axis System
                  1           2           3
-               33.0899     26.6317     25.2584
+               33.0890     26.6340     25.2593
 
-      1         0.2459      0.4343      0.8666
-      2         0.4260      0.7547     -0.4990
-      3         0.8707     -0.4919     -0.0006
+      1         0.2462      0.4345      0.8664
+      2         0.4266      0.7541     -0.4994
+      3         0.8703     -0.4925     -0.0003
 
 
 
 
- Task  times  cpu:        6.1s     wall:        6.1s
+ Task  times  cpu:        8.8s     wall:        8.8s
 
 
                                 NWChem Input Module
@@ -1252,10 +1248,10 @@ Iterative solution of linear equations
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  743      743     1.95e+05 1832     1.11e+05  136        0     1863     
-number of processes/call 1.01e+00 1.73e+00 1.06e+00 0.00e+00 0.00e+00
-bytes total:             2.55e+07 2.59e+06 1.81e+07 5.41e+03 0.00e+00 1.49e+04
-bytes remote:            5.11e+06 6.18e+05 5.28e+06 -4.39e+03 0.00e+00 0.00e+00
+calls:  682      682     1.94e+05 1915     1.08e+05  136        0     1072     
+number of processes/call 3.68e+13 -2.21e+15 5.18e+13 0.00e+00 0.00e+00
+bytes total:             2.07e+07 2.39e+06 1.63e+07 5.41e+03 0.00e+00 8.58e+03
+bytes remote:            9.36e+06 6.23e+05 1.05e+07 -4.39e+03 0.00e+00 0.00e+00
 Max memory consumed for GA by this process: 216800 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
@@ -1266,9 +1262,9 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        29	        51
+	maximum number of blocks	        29	        53
 	current total bytes		         0	         0
-	maximum total bytes		   1791272	  22511640
+	maximum total bytes		   1791256	  22511656
 	maximum total K-bytes		      1792	     22512
 	maximum total M-bytes		         2	        23
 
@@ -1278,33 +1274,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
-       M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
-      R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
-      R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
-            J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        6.1s     wall:        6.2s
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        8.8s     wall:        8.8s
diff --git a/QA/tests/ch4-dft-scf-prop/ch4-dft-scf-prop.out b/QA/tests/ch4-dft-scf-prop/ch4-dft-scf-prop.out
index f98103b2302..ae51893f651 100644
--- a/QA/tests/ch4-dft-scf-prop/ch4-dft-scf-prop.out
+++ b/QA/tests/ch4-dft-scf-prop/ch4-dft-scf-prop.out
@@ -1,5 +1,4 @@
- argument  1 = /home/edo/park/nwchem.last/QA/tests/ch4-dft-scf-prop/ch4-dft-scf-prop.nw
-  NWChem w/ OpenMP: maximum threads =    1
+ argument  1 = ./ch4-dft-scf-prop.nw
 
 
 
@@ -47,15 +46,15 @@ task scf property
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2018
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -80,21 +79,21 @@ task scf property
            Job information
            ---------------
 
-    hostname        = lagrange
-    program         = /home/edo/park/nwchem.last/bin/LINUX64/nwchem
-    date            = Mon Mar 18 18:43:50 2019
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:48:58 2021
 
-    compiled        = Mon_Mar_18_18:16:42_2019
-    source          = /home/edo/park/nwchem.last
-    nwchem branch   = Development
-    nwchem revision = nwchem_on_git-750-g29617e4
-    ga revision     = 5.7.0
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
     use scalapack   = F
-    input           = /home/edo/park/nwchem.last/QA/tests/ch4-dft-scf-prop/ch4-dft-scf-prop.nw
+    input           = ./ch4-dft-scf-prop.nw
     prefix          = ch4-dft-scf-prop.
     data base       = ./ch4-dft-scf-prop.db
     status          = startup
-    nproc           =        1
+    nproc           =        4
     time left       =     -1s
 
 
@@ -102,10 +101,10 @@ task scf property
            Memory information
            ------------------
 
-    heap     =   13107198 doubles =    100.0 Mbytes
-    stack    =   13107195 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428793 doubles =    400.0 Mbytes
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -202,10 +201,6 @@ task scf property
 
 
 
-  warning:::::::::::::: from_nwchemrc
-  NWCHEM_BASIS_LIBRARY set to: </usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/>
-  but file does not exist !
-  using compiled in library
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -374,31 +369,31 @@ task scf property
 
  Grid_pts file          = ./ch4-dft-scf-prop.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     37        Max. recs in file   = *********
+ Max. records in memory =     10        Max. recs in file   =    640223
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.36             6358862
+           Heap Space remaining (MW):       12.98            12982140
           Stack Space remaining (MW):       13.11            13106804
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -40.5223689541 -5.39D+01  4.47D-03  1.70D-01     0.5
- d= 0,ls=0.0,diis     2    -40.5330748096 -1.07D-02  1.71D-03  1.01D-02     0.8
- d= 0,ls=0.0,diis     3    -40.5330632935  1.15D-05  9.39D-04  9.95D-03     1.1
- d= 0,ls=0.0,diis     4    -40.5342534015 -1.19D-03  2.08D-05  2.55D-06     1.4
- d= 0,ls=0.0,diis     5    -40.5342537820 -3.81D-07  2.05D-06  3.15D-08     1.7
+ d= 0,ls=0.0,diis     1    -40.5223689691 -5.39D+01  4.47D-03  1.70D-01     0.4
+ d= 0,ls=0.0,diis     2    -40.5330748248 -1.07D-02  1.71D-03  1.01D-02     0.5
+ d= 0,ls=0.0,diis     3    -40.5330632931  1.15D-05  9.39D-04  9.95D-03     0.7
+ d= 0,ls=0.0,diis     4    -40.5342534012 -1.19D-03  2.08D-05  2.55D-06     0.9
+ d= 0,ls=0.0,diis     5    -40.5342537818 -3.81D-07  2.05D-06  3.15D-08     1.1
 
 
-         Total DFT energy =      -40.534253782034
-      One electron energy =      -79.827371742396
-           Coulomb energy =       32.774334487653
-    Exchange-Corr. energy =       -6.908640356956
+         Total DFT energy =      -40.534253781794
+      One electron energy =      -79.827371767784
+           Coulomb energy =       32.774334516463
+    Exchange-Corr. energy =       -6.908640360137
  Nuclear repulsion energy =       13.427423829665
 
- Numeric. integr. density =       10.000001978479
+ Numeric. integr. density =       10.000001977949
 
-     Total iterative time =      1.6s
+     Total iterative time =      0.9s
 
 
 
@@ -428,7 +423,7 @@ task scf property
      9     -0.211814  1 C  pz                27      0.203781  3 H  s          
      8      0.200791  1 C  py                21     -0.201331  2 H  s          
     26      0.149829  3 H  s                  5     -0.148971  1 C  pz         
-    20     -0.148027  2 H  s                 13     -0.145174  1 C  pz         
+    20     -0.148028  2 H  s                 13     -0.145174  1 C  pz         
      4      0.141218  1 C  py                12      0.137619  1 C  py         
 
  Vector    4  Occ=2.000000D+00  E=-3.950006D-01
@@ -438,7 +433,7 @@ task scf property
      7      0.242491  1 C  px                39      0.206251  5 H  s          
     33     -0.198736  4 H  s                  3      0.170552  1 C  px         
     11      0.166194  1 C  px                38      0.151656  5 H  s          
-    32     -0.146112  4 H  s                  8     -0.121970  1 C  py         
+    32     -0.146112  4 H  s                  8     -0.121969  1 C  py         
     40      0.113335  5 H  s                 34     -0.109212  4 H  s          
 
  Vector    5  Occ=2.000000D+00  E=-3.948483D-01
@@ -446,7 +441,7 @@ task scf property
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      0.173328  1 C  py                 9      0.169735  1 C  pz         
-     7      0.162465  1 C  px                33      0.148546  4 H  s          
+     7      0.162465  1 C  px                33      0.148547  4 H  s          
     21     -0.145203  2 H  s                 27     -0.141363  3 H  s          
     39      0.137997  5 H  s                  4      0.121898  1 C  py         
      5      0.119371  1 C  pz                12      0.118838  1 C  py         
@@ -465,29 +460,29 @@ task scf property
               MO Center= -5.1D-01,  5.1D-01,  5.3D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      2.032653  4 H  s                 22     -1.022731  2 H  s          
-    28     -0.980146  3 H  s                 12     -0.795769  1 C  py         
-    13     -0.777707  1 C  pz                 4     -0.124111  1 C  py         
-     5     -0.121293  1 C  pz                 8     -0.113979  1 C  py         
-     9     -0.111391  1 C  pz                18      0.047569  1 C  dyz        
+    34      2.032647  4 H  s                 22     -1.022794  2 H  s          
+    28     -0.980092  3 H  s                 12     -0.795795  1 C  py         
+    13     -0.777681  1 C  pz                 4     -0.124115  1 C  py         
+     5     -0.121289  1 C  pz                 8     -0.113983  1 C  py         
+     9     -0.111387  1 C  pz                18      0.047568  1 C  dyz        
 
  Vector    8  Occ=0.000000D+00  E= 1.241670D-01
               MO Center= -5.1D-01, -5.0D-01, -5.2D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -1.762751  3 H  s                 22      1.741256  2 H  s          
-    13     -0.795817  1 C  pz                12      0.777802  1 C  py         
-     5     -0.124104  1 C  pz                 4      0.121295  1 C  py         
-     9     -0.113924  1 C  pz                 8      0.111346  1 C  py         
-    31      0.032681  3 H  pz                24     -0.032356  2 H  py         
+    28     -1.762788  3 H  s                 22      1.741218  2 H  s          
+    13     -0.795843  1 C  pz                12      0.777775  1 C  py         
+     5     -0.124108  1 C  pz                 4      0.121291  1 C  py         
+     9     -0.113928  1 C  pz                 8      0.111342  1 C  py         
+    31      0.032681  3 H  pz                24     -0.032355  2 H  py         
 
  Vector    9  Occ=0.000000D+00  E= 1.241905D-01
               MO Center=  1.0D+00, -9.3D-03, -1.2D-02, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     40      2.146427  5 H  s                 11     -1.112652  1 C  px         
-    28     -0.732792  3 H  s                 22     -0.725929  2 H  s          
-    34     -0.686903  4 H  s                  3     -0.173513  1 C  px         
+    28     -0.732776  3 H  s                 22     -0.725931  2 H  s          
+    34     -0.686917  4 H  s                  3     -0.173513  1 C  px         
      7     -0.159260  1 C  px                41      0.043313  5 H  px         
     14      0.033644  1 C  dxx               38      0.031484  5 H  s          
 
@@ -495,21 +490,21 @@ task scf property
               MO Center= -8.6D-03,  5.3D-03,  2.3D-03, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      0.810385  1 C  px                39     -0.810458  5 H  s          
-    21      0.786614  2 H  s                 27      0.773476  3 H  s          
-    12      0.768449  1 C  py                13      0.758551  1 C  pz         
-    33     -0.749483  4 H  s                 40      0.203218  5 H  s          
+    11      0.810387  1 C  px                39     -0.810459  5 H  s          
+    21      0.786613  2 H  s                 27      0.773476  3 H  s          
+    12      0.768447  1 C  py                13      0.758551  1 C  pz         
+    33     -0.749481  4 H  s                 40      0.203218  5 H  s          
     22     -0.197742  2 H  s                 28     -0.194429  3 H  s          
 
  Vector   11  Occ=0.000000D+00  E= 2.789019D-01
               MO Center= -9.8D-02, -1.1D-01, -1.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.124428  4 H  s                 11      1.081401  1 C  px         
-    39     -1.081706  5 H  s                 12     -0.607438  1 C  py         
-    13     -0.539299  1 C  pz                34     -0.280492  4 H  s          
+    33      1.124429  4 H  s                 11      1.081400  1 C  px         
+    39     -1.081705  5 H  s                 12     -0.607440  1 C  py         
+    13     -0.539300  1 C  pz                34     -0.280492  4 H  s          
     40      0.269069  5 H  s                 32      0.081045  4 H  s          
-    38     -0.077921  5 H  s                 21     -0.060791  2 H  s          
+    38     -0.077921  5 H  s                 21     -0.060793  2 H  s          
 
  Vector   12  Occ=0.000000D+00  E= 2.789167D-01
               MO Center=  1.1D-01,  1.0D-01,  1.1D-01, r^2= 2.9D+00
@@ -535,31 +530,31 @@ task scf property
               MO Center= -1.6D-01,  1.2D-01,  1.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.652991  4 H  s                 12     -1.268046  1 C  py         
-    13     -1.233517  1 C  pz                22     -1.053927  2 H  s          
-    28     -1.008798  3 H  s                  8      0.677430  1 C  py         
-     9      0.658985  1 C  pz                33     -0.423441  4 H  s          
-    40      0.410000  5 H  s                 11     -0.382861  1 C  px         
+    34      1.652988  4 H  s                 12     -1.268049  1 C  py         
+    13     -1.233513  1 C  pz                22     -1.053932  2 H  s          
+    28     -1.008794  3 H  s                  8      0.677432  1 C  py         
+     9      0.658983  1 C  pz                33     -0.423441  4 H  s          
+    40      0.410005  5 H  s                 11     -0.382865  1 C  px         
 
  Vector   15  Occ=0.000000D+00  E= 5.912028D-01
               MO Center= -1.8D-01, -1.8D-01, -1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -1.598849  3 H  s                 22      1.572127  2 H  s          
-    13     -1.297726  1 C  pz                12      1.262239  1 C  py         
-     9      0.693186  1 C  pz                 8     -0.674230  1 C  py         
-    27      0.409612  3 H  s                 21     -0.402746  2 H  s          
-     5      0.203586  1 C  pz                 4     -0.198019  1 C  py         
+    28     -1.598853  3 H  s                 22      1.572122  2 H  s          
+    13     -1.297728  1 C  pz                12      1.262236  1 C  py         
+     9      0.693187  1 C  pz                 8     -0.674228  1 C  py         
+    27      0.409613  3 H  s                 21     -0.402745  2 H  s          
+     5      0.203587  1 C  pz                 4     -0.198019  1 C  py         
 
  Vector   16  Occ=0.000000D+00  E= 5.912387D-01
               MO Center=  3.4D-01,  6.2D-02,  6.1D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40     -1.899205  5 H  s                 11      1.769069  1 C  px         
-    34      1.018579  4 H  s                  7     -0.945209  1 C  px         
-    39      0.487823  5 H  s                 28      0.443976  3 H  s          
-    22      0.434500  2 H  s                  3     -0.277552  1 C  px         
-    12     -0.275055  1 C  py                13     -0.266851  1 C  pz         
+    40     -1.899204  5 H  s                 11      1.769068  1 C  px         
+    34      1.018583  4 H  s                  7     -0.945209  1 C  px         
+    39      0.487823  5 H  s                 28      0.443968  3 H  s          
+    22      0.434503  2 H  s                  3     -0.277552  1 C  px         
+    12     -0.275053  1 C  py                13     -0.266858  1 C  pz         
 
  Vector   17  Occ=0.000000D+00  E= 6.933836D-01
               MO Center=  7.6D-06, -9.7D-06, -1.4D-05, r^2= 3.2D+00
@@ -597,9 +592,9 @@ task scf property
   ----- ------------  ---------------      ----- ------------  ---------------
     30     -0.602079  3 H  py                25      0.598958  2 H  pz         
     37     -0.339040  4 H  pz                36      0.336279  4 H  py         
-    23      0.187638  2 H  px                29     -0.181834  3 H  px         
+    23      0.187638  2 H  px                29     -0.181835  3 H  px         
     42      0.156411  5 H  py                43     -0.147073  5 H  pz         
-    31     -0.092266  3 H  pz                24      0.088155  2 H  py         
+    31     -0.092266  3 H  pz                24      0.088154  2 H  py         
 
  Vector   21  Occ=0.000000D+00  E= 1.454794D+00
               MO Center=  1.8D-01,  1.9D-01,  1.8D-01, r^2= 1.6D+00
@@ -616,49 +611,49 @@ task scf property
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      0.491756  2 H  px                29     -0.482235  3 H  px         
-    42      0.425922  5 H  py                43     -0.410170  5 H  pz         
+    42      0.425922  5 H  py                43     -0.410169  5 H  pz         
     36     -0.295927  4 H  py                37      0.290574  4 H  pz         
     24     -0.198941  2 H  py                31      0.193970  3 H  pz         
-    25     -0.064022  2 H  pz                30      0.059207  3 H  py         
+    25     -0.064022  2 H  pz                30      0.059208  3 H  py         
 
  Vector   23  Occ=0.000000D+00  E= 1.460827D+00
               MO Center= -2.6D-02,  2.0D-02,  1.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -1.224753  4 H  s                 18      1.146437  1 C  dyz        
-    27      0.858600  3 H  s                 21      0.806052  2 H  s          
-    13      0.697479  1 C  pz                12      0.666159  1 C  py         
-    16     -0.585043  1 C  dxz               15     -0.559889  1 C  dxy        
-    39     -0.440022  5 H  s                 11      0.291578  1 C  px         
+    33     -1.224750  4 H  s                 18      1.146436  1 C  dyz        
+    27      0.858602  3 H  s                 21      0.806052  2 H  s          
+    13      0.697479  1 C  pz                12      0.666158  1 C  py         
+    16     -0.585043  1 C  dxz               15     -0.559888  1 C  dxy        
+    39     -0.440026  5 H  s                 11      0.291581  1 C  px         
 
  Vector   24  Occ=0.000000D+00  E= 1.460887D+00
               MO Center= -2.6D-02, -3.0D-02, -2.7D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.254530  2 H  s                 27     -1.225780  3 H  s          
-    12      0.730352  1 C  py                13     -0.695724  1 C  pz         
+    21      1.254531  2 H  s                 27     -1.225780  3 H  s          
+    12      0.730353  1 C  py                13     -0.695724  1 C  pz         
     15     -0.613209  1 C  dxy               19      0.600121  1 C  dzz        
-    17     -0.595538  1 C  dyy               16      0.583545  1 C  dxz        
+    17     -0.595538  1 C  dyy               16      0.583544  1 C  dxz        
     20     -0.271650  2 H  s                 26      0.265420  3 H  s          
 
  Vector   25  Occ=0.000000D+00  E= 1.460944D+00
               MO Center=  5.7D-02,  1.0D-02,  1.1D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.456082  5 H  s                 11     -0.965139  1 C  px         
-    33     -0.899129  4 H  s                 14     -0.810709  1 C  dxx        
+    39      1.456081  5 H  s                 11     -0.965139  1 C  px         
+    33     -0.899132  4 H  s                 14     -0.810709  1 C  dxx        
     17      0.412025  1 C  dyy               19      0.398484  1 C  dzz        
-    18      0.346140  1 C  dyz               38     -0.315268  5 H  s          
-    21     -0.292211  2 H  s                 27     -0.263310  3 H  s          
+    18      0.346143  1 C  dyz               38     -0.315267  5 H  s          
+    21     -0.292209  2 H  s                 27     -0.263307  3 H  s          
 
  Vector   26  Occ=0.000000D+00  E= 1.889163D+00
               MO Center= -1.6D-02, -5.2D-03, -5.4D-03, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.899145  5 H  s                 40     -0.822215  5 H  s          
-    11      0.761789  1 C  px                14     -0.662788  1 C  dxx        
-    33     -0.600595  4 H  s                 23     -0.586182  2 H  px         
-    29     -0.588021  3 H  px                34      0.549142  4 H  s          
+    39      0.899144  5 H  s                 40     -0.822214  5 H  s          
+    11      0.761789  1 C  px                14     -0.662787  1 C  dxx        
+    33     -0.600597  4 H  s                 23     -0.586181  2 H  px         
+    29     -0.588021  3 H  px                34      0.549143  4 H  s          
     35     -0.535644  4 H  px                 7     -0.511803  1 C  px         
 
  Vector   27  Occ=0.000000D+00  E= 1.889303D+00
@@ -675,8 +670,8 @@ task scf property
               MO Center=  6.1D-03, -4.4D-03, -4.0D-03, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.937250  1 C  dyz               33     -0.741533  4 H  s          
-    34      0.678130  4 H  s                 13     -0.544181  1 C  pz         
+    18      0.937249  1 C  dyz               33     -0.741532  4 H  s          
+    34      0.678129  4 H  s                 13     -0.544181  1 C  pz         
     27      0.537631  3 H  s                 12     -0.533095  1 C  py         
     21      0.523634  2 H  s                 28     -0.491530  3 H  s          
     22     -0.478777  2 H  s                 25      0.475254  2 H  pz         
@@ -695,7 +690,7 @@ task scf property
               MO Center=  2.5D-04,  1.7D-04,  1.8D-04, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.246559  1 C  dxy               16      1.240253  1 C  dxz        
+    15      1.246559  1 C  dxy               16      1.240254  1 C  dxz        
     18      1.241219  1 C  dyz               35     -0.541988  4 H  px         
     25      0.503754  2 H  pz                30      0.505203  3 H  py         
     42     -0.407771  5 H  py                43     -0.405467  5 H  pz         
@@ -705,7 +700,7 @@ task scf property
               MO Center=  1.5D-04, -1.1D-04, -7.3D-05, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16     -1.246558  1 C  dxz               15      1.238948  1 C  dxy        
+    16     -1.246558  1 C  dxz               15      1.238949  1 C  dxy        
     17     -0.622247  1 C  dyy               19      0.621573  1 C  dzz        
     23      0.468245  2 H  px                29     -0.470086  3 H  px         
     36      0.406765  4 H  py                43      0.407693  5 H  pz         
@@ -715,10 +710,10 @@ task scf property
               MO Center=  3.0D-01,  2.7D-01,  2.8D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39     -2.134019  5 H  s                 33      2.058699  4 H  s          
-     7      1.274651  1 C  px                41      1.156881  5 H  px         
-    36     -0.811390  4 H  py                37     -0.760588  4 H  pz         
-     9     -0.736780  1 C  pz                38      0.677505  5 H  s          
+    39     -2.134020  5 H  s                 33      2.058697  4 H  s          
+     7      1.274652  1 C  px                41      1.156882  5 H  px         
+    36     -0.811389  4 H  py                37     -0.760588  4 H  pz         
+     9     -0.736779  1 C  pz                38      0.677505  5 H  s          
     32     -0.654293  4 H  s                 11      0.516738  1 C  px         
 
  Vector   33  Occ=0.000000D+00  E= 2.397405D+00
@@ -727,7 +722,7 @@ task scf property
   ----- ------------  ---------------      ----- ------------  ---------------
     21      2.092237  2 H  s                 27     -2.100903  3 H  s          
      8      1.159200  1 C  py                31     -1.063159  3 H  pz         
-    24      1.029100  2 H  py                 9     -1.009384  1 C  pz         
+    24      1.029099  2 H  py                 9     -1.009384  1 C  pz         
     20     -0.664158  2 H  s                 26      0.667026  3 H  s          
     23      0.489998  2 H  px                12      0.471591  1 C  py         
 
@@ -735,17 +730,17 @@ task scf property
               MO Center= -2.1D-02,  1.1D-02,  1.0D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33     -1.545868  4 H  s                 21      1.492504  2 H  s          
-    27      1.493280  3 H  s                 39     -1.440061  5 H  s          
+    33     -1.545870  4 H  s                 21      1.492504  2 H  s          
+    27      1.493280  3 H  s                 39     -1.440059  5 H  s          
      8      0.904993  1 C  py                 9      0.907084  1 C  pz         
-     7      0.860486  1 C  px                41      0.781215  5 H  px         
+     7      0.860485  1 C  px                41      0.781214  5 H  px         
     24      0.718994  2 H  py                31      0.718922  3 H  pz         
 
  Vector   35  Occ=0.000000D+00  E= 2.522512D+00
               MO Center= -7.1D-02, -7.1D-02, -7.0D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16     -0.682584  1 C  dxz               17      0.684170  1 C  dyy        
+    16     -0.682584  1 C  dxz               17      0.684169  1 C  dyy        
     15      0.675866  1 C  dxy               19     -0.673042  1 C  dzz        
      5      0.601097  1 C  pz                 4     -0.594562  1 C  py         
     20     -0.558584  2 H  s                 26      0.557167  3 H  s          
@@ -757,15 +752,15 @@ task scf property
   ----- ------------  ---------------      ----- ------------  ---------------
     18      1.099548  1 C  dyz               32     -0.655008  4 H  s          
     34     -0.625404  4 H  s                 14     -0.564249  1 C  dxx        
-    15     -0.555474  1 C  dxy               16     -0.540362  1 C  dxz        
-     3     -0.496405  1 C  px                 4      0.491020  1 C  py         
+    15     -0.555473  1 C  dxy               16     -0.540362  1 C  dxz        
+     3     -0.496405  1 C  px                 4      0.491019  1 C  py         
      5      0.477108  1 C  pz                36      0.434311  4 H  py         
 
  Vector   37  Occ=0.000000D+00  E= 2.522951D+00
               MO Center=  6.8D-02, -2.2D-02, -2.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.797727  1 C  dyz               14      0.776695  1 C  dxx        
+    18      0.797727  1 C  dyz               14      0.776694  1 C  dxx        
      3      0.685069  1 C  px                41      0.567363  5 H  px         
     38     -0.553143  5 H  s                 40     -0.527954  5 H  s          
     11      0.444391  1 C  px                16     -0.402262  1 C  dxz        
@@ -796,30 +791,30 @@ task scf property
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      2.111190  1 C  py                 9      2.090461  1 C  pz         
-    18      1.820561  1 C  dyz                7      1.798870  1 C  px         
-    33     -1.144114  4 H  s                 21      1.045518  2 H  s          
+    18      1.820560  1 C  dyz                7      1.798871  1 C  px         
+    33     -1.144113  4 H  s                 21      1.045518  2 H  s          
     27      1.030811  3 H  s                 39     -0.933493  5 H  s          
-    15     -0.915016  1 C  dxy               16     -0.903463  1 C  dxz        
+    15     -0.915016  1 C  dxy               16     -0.903462  1 C  dxz        
 
  Vector   41  Occ=0.000000D+00  E= 3.787468D+00
               MO Center= -1.4D-01, -1.4D-01, -1.5D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.666643  1 C  py                 9     -2.131200  1 C  pz         
-    27     -1.459227  3 H  s                 21      1.416828  2 H  s          
-    31     -1.220370  3 H  pz                19      1.178906  1 C  dzz        
-    15     -1.152978  1 C  dxy               24      1.147929  2 H  py         
-    16      0.921756  1 C  dxz               17     -0.895319  1 C  dyy        
+     8      2.666636  1 C  py                 9     -2.131216  1 C  pz         
+    27     -1.459230  3 H  s                 21      1.416832  2 H  s          
+    31     -1.220371  3 H  pz                19      1.178903  1 C  dzz        
+    15     -1.152976  1 C  dxy               24      1.147933  2 H  py         
+    16      0.921763  1 C  dxz               17     -0.895327  1 C  dyy        
 
  Vector   42  Occ=0.000000D+00  E= 3.787490D+00
               MO Center=  1.7D-01,  1.2D-01,  1.3D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      2.900756  1 C  px                 9     -1.777975  1 C  pz         
-    39     -1.506979  5 H  s                 33      1.362370  4 H  s          
-    41      1.353935  5 H  px                14      1.255972  1 C  dxx        
-    18     -1.076487  1 C  dyz                3     -0.968312  1 C  px         
-    36     -0.880330  4 H  py                17     -0.857371  1 C  dyy        
+     7      2.900761  1 C  px                 9     -1.777956  1 C  pz         
+    39     -1.506982  5 H  s                 33      1.362374  4 H  s          
+    41      1.353937  5 H  px                14      1.255975  1 C  dxx        
+    18     -1.076490  1 C  dyz                3     -0.968314  1 C  px         
+    36     -0.880330  4 H  py                17     -0.857363  1 C  dyy        
 
  Vector   43  Occ=0.000000D+00  E= 2.645539D+01
               MO Center= -1.8D-05, -8.3D-06, -1.2D-05, r^2= 1.5D-01
@@ -861,7 +856,7 @@ task scf property
      2   0 0 2     -6.290852     -5.977889     -5.977889      5.664925
 
 
- Task  times  cpu:        1.7s     wall:        1.7s
+ Task  times  cpu:        1.1s     wall:        1.1s
 
 
                                 NWChem Input Module
@@ -888,19 +883,6 @@ task scf property
  dielectric constant -eps-     =   3.90
  screen = (eps-1)/(eps    )    =   0.74359
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  1.000  1.300
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -924,6 +906,19 @@ task scf property
  molecular surface =     53.540 angstrom**2
  molecular volume  =     29.754 angstrom**3
  G(cav/disp)       =      1.128 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  1.000  1.300
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -957,7 +952,7 @@ task scf property
 
 
 
- Forming initial guess at       1.7s
+ Forming initial guess at       1.1s
 
 
  Loading old vectors from job with title :
@@ -965,7 +960,7 @@ task scf property
 ch4-dft-scf-prop
 
 
- Starting SCF solution at       1.7s
+ Starting SCF solution at       1.1s
 
 
 
@@ -981,36 +976,36 @@ ch4-dft-scf-prop
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -40.2018908761  5.39D-01  1.93D-01      1.8
-                 2      -40.2086217854  7.39D-02  2.79D-02      1.9
-                 3      -40.2089117601  2.85D-03  1.20D-03      2.2
-                 4      -40.2089128468  9.44D-06  3.80D-06      2.5
+                 1      -40.2018908760  5.39D-01  1.93D-01      1.2
+                 2      -40.2086217854  7.39D-02  2.79D-02      1.2
+                 3      -40.2089117601  2.85D-03  1.20D-03      1.4
+                 4      -40.2089128468  9.44D-06  3.80D-06      1.6
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -40.2092679526  8.21D-03  2.81D-03      2.7
-                 2      -40.2092772144  2.55D-04  8.90D-05      3.1
-                 3      -40.2092772236  2.06D-05  7.07D-06      3.6
+                 1      -40.2093113618  9.07D-03  3.08D-03      1.6
+                 2      -40.2093226800  2.95D-04  9.84D-05      1.8
+                 3      -40.2093226922  1.62D-05  4.69D-06      2.0
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =       -40.2089128468
-                 sol phase energy =       -40.2092772236
- (electrostatic) solvation energy =         0.0003643768 (    0.23 kcal/mol)
+                 sol phase energy =       -40.2093226922
+ (electrostatic) solvation energy =         0.0004098454 (    0.26 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -40.209277223555
-      One-electron energy =    -79.724674616548
-      Two-electron energy =     26.076111178983
+         Total SCF energy =    -40.209322692214
+      One-electron energy =    -79.726492855475
+      Two-electron energy =     26.076967227404
  Nuclear repulsion energy =     13.427423829665
-             COSMO energy =      0.011862384345
+             COSMO energy =      0.012779106193
 
-        Time for solution =      1.9s
+        Time for solution =      0.9s
 
 
              Final eigenvalues
@@ -1021,14 +1016,14 @@ ch4-dft-scf-prop
     2   -0.9431
     3   -0.5450
     4   -0.5450
-    5   -0.5448
+    5   -0.5449
     6    0.1583
-    7    0.2379
-    8    0.2380
-    9    0.2381
-   10    0.4252
-   11    0.4254
-   12    0.4257
+    7    0.2381
+    8    0.2381
+    9    0.2382
+   10    0.4251
+   11    0.4253
+   12    0.4255
    13    0.7454
    14    0.8112
    15    0.8113
@@ -1036,124 +1031,123 @@ ch4-dft-scf-prop
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    2  Occ=2.000000D+00  E=-9.430851D-01
-              MO Center=  4.6D-05,  1.4D-04,  1.4D-04, r^2= 1.0D+00
+ Vector    2  Occ=2.000000D+00  E=-9.431291D-01
+              MO Center=  8.2D-05,  9.3D-05,  9.5D-05, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.423377  1 C  s                 10      0.268513  1 C  s          
-     2     -0.169620  1 C  s          
+     6      0.423308  1 C  s                 10      0.268902  1 C  s          
+     2     -0.169619  1 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-5.449836D-01
-              MO Center= -9.1D-02, -8.7D-02, -9.1D-02, r^2= 1.3D+00
+ Vector    3  Occ=2.000000D+00  E=-5.450049D-01
+              MO Center= -1.8D-01, -1.7D-01, -1.8D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.243911  1 C  pz                27     -0.193462  3 H  s          
-    21      0.191817  2 H  s                 13      0.162739  1 C  pz         
-     5      0.154833  1 C  pz         
+    27      0.222931  3 H  s                 21     -0.219549  2 H  s          
+     9     -0.217224  1 C  pz                 8      0.203519  1 C  py         
 
- Vector    4  Occ=2.000000D+00  E=-5.449820D-01
-              MO Center=  9.7D-02,  9.0D-02,  8.3D-02, r^2= 1.3D+00
+ Vector    4  Occ=2.000000D+00  E=-5.449895D-01
+              MO Center=  2.0D-01,  1.6D-01,  1.6D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.214159  1 C  px                 8     -0.206883  1 C  py         
-    39      0.195376  5 H  s                 33     -0.190127  4 H  s          
+     7      0.250471  1 C  px                39      0.228318  5 H  s          
+    33     -0.213942  4 H  s                 11      0.167328  1 C  px         
+     3      0.159009  1 C  px         
 
- Vector    5  Occ=2.000000D+00  E=-5.448366D-01
-              MO Center= -6.3D-03, -2.4D-03,  8.5D-03, r^2= 1.3D+00
+ Vector    5  Occ=2.000000D+00  E=-5.448568D-01
+              MO Center= -2.2D-02,  6.1D-03,  1.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.175781  1 C  py                 9      0.170782  1 C  pz         
-     7      0.169113  1 C  px                21     -0.159446  2 H  s          
-    33      0.159513  4 H  s                 27     -0.153845  3 H  s          
-    39      0.153707  5 H  s          
+     8      0.179673  1 C  py                 9      0.174649  1 C  pz         
+    33      0.166586  4 H  s                  7      0.160878  1 C  px         
+    21     -0.159226  2 H  s                 27     -0.153599  3 H  s          
 
- Vector    6  Occ=0.000000D+00  E= 1.583283D-01
-              MO Center= -1.7D-03,  1.6D-03,  1.6D-03, r^2= 5.4D+00
+ Vector    6  Occ=0.000000D+00  E= 1.583499D-01
+              MO Center= -1.0D-03,  8.5D-04,  8.7D-04, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      2.300184  1 C  s                 22     -0.813356  2 H  s          
-    28     -0.813351  3 H  s                 34     -0.816015  4 H  s          
-    40     -0.812047  5 H  s          
+    10      2.298691  1 C  s                 22     -0.813573  2 H  s          
+    28     -0.813570  3 H  s                 34     -0.814739  4 H  s          
+    40     -0.812538  5 H  s          
 
- Vector    7  Occ=0.000000D+00  E= 2.378949D-01
-              MO Center= -5.1D-01,  6.7D-01,  6.7D-01, r^2= 4.6D+00
+ Vector    7  Occ=0.000000D+00  E= 2.380585D-01
+              MO Center= -5.5D-01,  6.3D-01,  6.2D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      2.316853  4 H  s                 28     -0.967083  3 H  s          
-    22     -0.961786  2 H  s                 12     -0.788040  1 C  py         
-    13     -0.791224  1 C  pz                40     -0.391122  5 H  s          
-    33     -0.205102  4 H  s                 11      0.187981  1 C  px         
+    34      2.277979  4 H  s                 28     -1.043120  3 H  s          
+    22     -1.029890  2 H  s                 13     -0.800608  1 C  pz         
+    12     -0.794061  1 C  py                40     -0.206453  5 H  s          
+    33     -0.201863  4 H  s          
 
- Vector    8  Occ=0.000000D+00  E= 2.380181D-01
+ Vector    8  Occ=0.000000D+00  E= 2.381225D-01
               MO Center= -5.6D-01, -5.6D-01, -5.6D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.922009  2 H  s                 28     -1.919894  3 H  s          
-    12      0.802580  1 C  py                13     -0.799394  1 C  pz         
-    21     -0.170122  2 H  s                 27      0.169934  3 H  s          
+    22      1.923730  2 H  s                 28     -1.918046  3 H  s          
+    12      0.803963  1 C  py                13     -0.797504  1 C  pz         
+    21     -0.170437  2 H  s                 27      0.169932  3 H  s          
 
- Vector    9  Occ=0.000000D+00  E= 2.380768D-01
-              MO Center=  1.1D+00, -1.2D-01, -1.1D-01, r^2= 4.6D+00
+ Vector    9  Occ=0.000000D+00  E= 2.381646D-01
+              MO Center=  1.1D+00, -6.6D-02, -6.4D-02, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      2.321173  5 H  s                 11     -1.116740  1 C  px         
-    22     -0.957696  2 H  s                 28     -0.956620  3 H  s          
-    34     -0.404747  4 H  s                 39     -0.205666  5 H  s          
+    40      2.344593  5 H  s                 11     -1.127844  1 C  px         
+    22     -0.879839  2 H  s                 28     -0.876671  3 H  s          
+    34     -0.586353  4 H  s                 39     -0.207815  5 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 4.252274D-01
-              MO Center= -1.8D-01,  5.4D-02,  5.1D-02, r^2= 2.7D+00
+ Vector   10  Occ=0.000000D+00  E= 4.250989D-01
+              MO Center= -1.6D-01,  5.2D-02,  4.9D-02, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.342385  1 C  px                39     -1.191080  5 H  s          
-    21      0.738919  2 H  s                 27      0.729097  3 H  s          
-    12      0.572818  1 C  py                13      0.564717  1 C  pz         
-    33     -0.276936  4 H  s          
+    11      1.300463  1 C  px                39     -1.153530  5 H  s          
+    21      0.754517  2 H  s                 27      0.744106  3 H  s          
+    12      0.620352  1 C  py                13      0.611715  1 C  pz         
+    33     -0.345121  4 H  s          
 
- Vector   11  Occ=0.000000D+00  E= 4.254480D-01
+ Vector   11  Occ=0.000000D+00  E= 4.253181D-01
               MO Center=  1.5D-01,  1.5D-01,  1.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.133248  2 H  s                 27     -1.136529  3 H  s          
-    12      1.110469  1 C  py                13     -1.104825  1 C  pz         
+    21      1.133033  2 H  s                 27     -1.136684  3 H  s          
+    12      1.111126  1 C  py                13     -1.104850  1 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 4.256515D-01
-              MO Center=  2.9D-02, -2.0D-01, -2.0D-01, r^2= 2.7D+00
+ Vector   12  Occ=0.000000D+00  E= 4.254771D-01
+              MO Center=  9.4D-03, -2.0D-01, -2.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.362407  4 H  s                 13     -0.954515  1 C  pz         
-    12     -0.943000  1 C  py                11      0.806008  1 C  px         
-    39     -0.715018  5 H  s                 27     -0.327730  3 H  s          
-    21     -0.316835  2 H  s          
+    33      1.346511  4 H  s                 13     -0.926072  1 C  pz         
+    12     -0.912648  1 C  py                11      0.872762  1 C  px         
+    39     -0.774255  5 H  s                 27     -0.291537  3 H  s          
+    21     -0.278613  2 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 7.454132D-01
-              MO Center= -4.2D-04, -1.1D-04, -1.0D-04, r^2= 2.6D+00
+ Vector   13  Occ=0.000000D+00  E= 7.454311D-01
+              MO Center= -3.9D-04, -1.3D-04, -1.2D-04, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.280053  1 C  s                 21     -1.149890  2 H  s          
-    27     -1.149869  3 H  s                 33     -1.149482  4 H  s          
-    39     -1.150146  5 H  s                  6      0.594913  1 C  s          
-    22      0.272868  2 H  s                 28      0.272906  3 H  s          
-    34      0.273334  4 H  s                 40      0.269866  5 H  s          
-
- Vector   14  Occ=0.000000D+00  E= 8.111862D-01
-              MO Center= -4.6D-02,  2.2D-02,  3.2D-02, r^2= 2.7D+00
+    10      1.282578  1 C  s                 21     -1.150160  2 H  s          
+    27     -1.150139  3 H  s                 33     -1.149783  4 H  s          
+    39     -1.150427  5 H  s                  6      0.594398  1 C  s          
+    22      0.272539  2 H  s                 28      0.272578  3 H  s          
+    34      0.272618  4 H  s                 40      0.269602  5 H  s          
+
+ Vector   14  Occ=0.000000D+00  E= 8.111704D-01
+              MO Center= -4.5D-02,  2.1D-02,  3.1D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.168793  4 H  s                 12     -1.050571  1 C  py         
-    22     -1.037118  2 H  s                 13     -1.021890  1 C  pz         
-    28     -0.999933  3 H  s                 40      0.872017  5 H  s          
-    11     -0.825835  1 C  px                 8      0.648150  1 C  py         
-     9      0.630456  1 C  pz                 7      0.509874  1 C  px         
+    34      1.165325  4 H  s                 12     -1.048073  1 C  py         
+    22     -1.036662  2 H  s                 13     -1.021062  1 C  pz         
+    28     -1.001507  3 H  s                 40      0.875837  5 H  s          
+    11     -0.829541  1 C  px                 8      0.646753  1 C  py         
+     9      0.630087  1 C  pz                 7      0.512208  1 C  px         
 
- Vector   15  Occ=0.000000D+00  E= 8.112699D-01
+ Vector   15  Occ=0.000000D+00  E= 8.112578D-01
               MO Center= -1.7D-01, -1.6D-01, -1.7D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -1.462624  3 H  s                 22      1.435730  2 H  s          
-    13     -1.199971  1 C  pz                12      1.179279  1 C  py         
-     9      0.740284  1 C  pz                 8     -0.727517  1 C  py         
-    27      0.483937  3 H  s                 21     -0.475029  2 H  s          
-     5      0.181637  1 C  pz                 4     -0.178506  1 C  py         
+    28     -1.461997  3 H  s                 22      1.436618  2 H  s          
+    13     -1.199335  1 C  pz                12      1.179705  1 C  py         
+     9      0.740001  1 C  pz                 8     -0.727887  1 C  py         
+    27      0.483887  3 H  s                 21     -0.475482  2 H  s          
+     5      0.181545  1 C  pz                 4     -0.178574  1 C  py         
 
 
  center of mass
@@ -1171,10 +1165,10 @@ ch4-dft-scf-prop
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 C    6     6.38   1.10  0.89  0.60  0.70  1.55  0.50  0.99  0.04
+    1 C    6     6.38   1.10  0.89  0.60  0.70  1.55  0.50  1.00  0.04
     2 H    1     0.90   0.26  0.51  0.10  0.03
     3 H    1     0.90   0.26  0.51  0.10  0.03
-    4 H    1     0.91   0.26  0.51  0.10  0.03
+    4 H    1     0.90   0.26  0.51  0.10  0.03
     5 H    1     0.90   0.26  0.51  0.10  0.03
 
        Multipole analysis of the density wrt the origin
@@ -1184,24 +1178,22 @@ ch4-dft-scf-prop
      -   - - -        -----         ----         -------
      0   0 0 0     -0.000000      0.000000     10.000000
 
-     1   1 0 0      0.000981      0.000000      0.000000
-     1   0 1 0     -0.001085      0.000000     -0.000000
-     1   0 0 1     -0.001083      0.000000     -0.000000
+     1   1 0 0      0.000648      0.000000      0.000000
+     1   0 1 0     -0.000727      0.000000     -0.000000
+     1   0 0 1     -0.000724      0.000000     -0.000000
 
-     2   2 0 0     -6.250687      0.000000      5.661524
-     2   1 1 0     -0.000939      0.000000     -0.002309
-     2   1 0 1     -0.000932      0.000000     -0.002307
-     2   0 2 0     -6.250312      0.000000      5.664822
-     2   0 1 1     -0.001499      0.000000     -0.002306
-     2   0 0 2     -6.250263      0.000000      5.664925
+     2   2 0 0     -6.249550      0.000000      5.661524
+     2   1 1 0     -0.001092      0.000000     -0.002309
+     2   1 0 1     -0.001085      0.000000     -0.002307
+     2   0 2 0     -6.249015      0.000000      5.664822
+     2   0 1 1     -0.001317      0.000000     -0.002306
+     2   0 0 2     -6.248966      0.000000      5.664925
 
 
           -----------------------------------------
           Chemical Shielding Tensors (GIAO, in ppm)
           -----------------------------------------
 
-    0 giaofock schwarz done =     100.00%
-    0 giaofock schwarz done =     100.00%
                                 NWChem CPHF Module
                                 ------------------
 
@@ -1220,19 +1212,6 @@ ch4-dft-scf-prop
  dielectric constant -eps-     =   3.90
  screen = (eps-1)/(eps    )    =   0.74359
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  1.000  1.300
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -1256,6 +1235,19 @@ ch4-dft-scf-prop
  molecular surface =     53.540 angstrom**2
  molecular volume  =     29.754 angstrom**3
  G(cav/disp)       =      1.128 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  1.000  1.300
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -1269,7 +1261,7 @@ ch4-dft-scf-prop
   max iterations   =       50
   max subspace     =       30
 
- SCF residual:    2.0642861952698503E-005
+ SCF residual:    1.6237772331670512E-005
 
 
 Iterative solution of linear equations
@@ -1278,168 +1270,168 @@ Iterative solution of linear equations
   Maximum subspace       30
         Iterations       50
        Convergence  1.0D-04
-        Start time      6.9
+        Start time      4.0
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      3    4.63D-01       7.0
-     2      6    2.26D-01       7.2
-     3      9    3.76D-02       7.4
-     4     12    4.75D-03       7.5
-     5     15    2.68D-04       7.7
-     6     18    3.33D-05       7.8
+     1      3    4.63D-01       4.2
+     2      6    2.26D-01       4.4
+     3      9    3.76D-02       4.6
+     4     12    4.75D-03       4.8
+     5     15    2.68D-04       4.9
+     6     18    3.32D-05       5.1
 
  Wrote CPHF data to ./ch4-dft-scf-prop.shieldcphf
 
  Calc. par tensor-> nonrel
       Atom:    1  C 
         Diamagnetic
-    247.7720     -0.0084     -0.0084
-     -0.0084    247.7853      0.0102
-     -0.0084      0.0102    247.7854
+    247.8195     -0.0067     -0.0067
+     -0.0067    247.8272      0.0057
+     -0.0067      0.0057    247.8272
 
         Paramagnetic
-    -50.8666      0.0101      0.0088
-      0.0101    -50.8383      0.0227
-      0.0088      0.0227    -50.8381
+    -50.8159      0.0095      0.0085
+      0.0095    -50.7893      0.0212
+      0.0085      0.0212    -50.7891
 
         Total Shielding Tensor
-    196.9054      0.0017      0.0004
-      0.0017    196.9470      0.0329
-      0.0004      0.0329    196.9473
+    197.0036      0.0028      0.0018
+      0.0028    197.0379      0.0269
+      0.0018      0.0269    197.0381
 
-           isotropic =     196.9332
-          anisotropy =       0.0702
+           isotropic =     197.0265
+          anisotropy =       0.0579
 
           Principal Components and Axis System
                  1           2           3
-              196.9800    196.9144    196.9053
+              197.0651    197.0111    197.0033
 
-      1         0.0200      0.1068      0.9941
-      2         0.7057      0.7029     -0.0897
-      3         0.7083     -0.7033      0.0613
+      1         0.0526      0.0909      0.9945
+      2         0.7049      0.7020     -0.1014
+      3         0.7073     -0.7064      0.0271
 
 
 
       Atom:    2  H 
         Diamagnetic
-     27.4761      3.8992     -1.0446
-      3.8992     36.6926     -2.8468
-     -1.0446     -2.8468     26.8101
+     27.4753      3.9029     -1.0455
+      3.9029     36.6983     -2.8500
+     -1.0455     -2.8500     26.8080
 
         Paramagnetic
-      2.0554     -0.9410      0.2543
-     -0.9410     -0.1642      0.6871
-      0.2543      0.6871      2.2137
+      2.0526     -0.9407      0.2536
+     -0.9407     -0.1669      0.6872
+      0.2536      0.6872      2.2120
 
         Total Shielding Tensor
-     29.5314      2.9583     -0.7903
-      2.9583     36.5284     -2.1597
-     -0.7903     -2.1597     29.0237
+     29.5278      2.9621     -0.7919
+      2.9621     36.5315     -2.1628
+     -0.7919     -2.1628     29.0200
 
-           isotropic =      31.6945
-          anisotropy =       9.7411
+           isotropic =      31.6931
+          anisotropy =       9.7521
 
           Principal Components and Axis System
                  1           2           3
-               38.1886     28.4484     28.4466
+               38.1945     28.4431     28.4418
 
-      1         0.3335      0.9366     -0.1073
-      2         0.9108     -0.2907      0.2931
-      3        -0.2434      0.1955      0.9500
+      1         0.3335      0.9423     -0.0285
+      2         0.9108     -0.3142      0.2679
+      3        -0.2435      0.1153      0.9630
 
 
 
       Atom:    3  H 
         Diamagnetic
-     27.4709     -1.0487      3.8916
-     -1.0487     26.8189     -2.8628
-      3.8916     -2.8628     36.6890
+     27.4701     -1.0496      3.8952
+     -1.0496     26.8169     -2.8660
+      3.8952     -2.8660     36.6947
 
         Paramagnetic
-      2.0540      0.2531     -0.9395
-      0.2531      2.2115      0.6910
-     -0.9395      0.6910     -0.1633
+      2.0523      0.2530     -0.9393
+      0.2530      2.2098      0.6911
+     -0.9393      0.6911     -0.1660
 
         Total Shielding Tensor
-     29.5249     -0.7956      2.9520
-     -0.7956     29.0304     -2.1718
-      2.9520     -2.1718     36.5257
+     29.5224     -0.7965      2.9559
+     -0.7965     29.0267     -2.1749
+      2.9559     -2.1749     36.5287
 
-           isotropic =      31.6936
-          anisotropy =       9.7422
+           isotropic =      31.6926
+          anisotropy =       9.7526
 
           Principal Components and Axis System
                  1           2           3
-               38.1884     28.4482     28.4443
+               38.1944     28.4432     28.4403
 
-      1         0.3328      0.6116      0.7177
-      2        -0.2449     -0.6790      0.6921
-      3         0.9107     -0.4061     -0.0762
+      1         0.3329      0.6606      0.6729
+      2        -0.2449     -0.6286      0.7382
+      3         0.9106     -0.4106     -0.0474
 
 
 
       Atom:    4  H 
         Diamagnetic
-     27.4788     -2.8468     -2.8500
-     -2.8468     31.7586      5.7056
-     -2.8500      5.7056     31.7713
+     27.4730     -2.8497     -2.8528
+     -2.8497     31.7562      5.7108
+     -2.8528      5.7108     31.7690
 
         Paramagnetic
-      2.0575      0.6873      0.6885
-      0.6873      1.0258     -1.3767
-      0.6885     -1.3767      1.0228
+      2.0548      0.6869      0.6883
+      0.6869      1.0238     -1.3762
+      0.6883     -1.3762      1.0207
 
         Total Shielding Tensor
-     29.5363     -2.1595     -2.1615
-     -2.1595     32.7844      4.3288
-     -2.1615      4.3288     32.7941
+     29.5279     -2.1627     -2.1646
+     -2.1627     32.7800      4.3346
+     -2.1646      4.3346     32.7897
 
-           isotropic =      31.7049
-          anisotropy =       9.7367
+           isotropic =      31.6992
+          anisotropy =       9.7500
 
           Principal Components and Axis System
                  1           2           3
-               38.1961     28.4605     28.4583
+               38.1992     28.4503     28.4481
 
-      1        -0.3327     -0.1218      0.9351
-      2         0.6665      0.6712      0.3246
-      3         0.6672     -0.7312      0.1421
+      1        -0.3328     -0.1616      0.9291
+      2         0.6664      0.6567      0.3529
+      3         0.6672     -0.7366      0.1108
 
 
 
       Atom:    5  H 
         Diamagnetic
-     38.8890     -0.0134     -0.0066
-     -0.0134     26.0525      0.0013
-     -0.0066      0.0013     26.0525
+     38.8981     -0.0129     -0.0061
+     -0.0129     26.0504      0.0007
+     -0.0061      0.0007     26.0504
 
         Paramagnetic
-     -0.6952      0.0042      0.0011
-      0.0042      2.3977     -0.0022
-      0.0011     -0.0022      2.3977
+     -0.6979      0.0040      0.0011
+      0.0040      2.3960     -0.0017
+      0.0011     -0.0017      2.3961
 
         Total Shielding Tensor
-     38.1937     -0.0092     -0.0056
-     -0.0092     28.4502     -0.0009
-     -0.0056     -0.0009     28.4502
+     38.2003     -0.0089     -0.0050
+     -0.0089     28.4465     -0.0010
+     -0.0050     -0.0010     28.4465
 
-           isotropic =      31.6980
-          anisotropy =       9.7436
+           isotropic =      31.6977
+          anisotropy =       9.7538
 
           Principal Components and Axis System
                  1           2           3
-               38.1937     28.4510     28.4493
+               38.2003     28.4474     28.4455
 
-      1         1.0000     -0.0003      0.0011
-      2        -0.0009     -0.7057      0.7086
-      3        -0.0006      0.7086      0.7057
+      1         1.0000     -0.0003      0.0010
+      2        -0.0009     -0.7056      0.7086
+      3        -0.0005      0.7086      0.7056
 
 
 
 
- Task  times  cpu:        6.3s     wall:        6.3s
+ Task  times  cpu:        4.3s     wall:        4.3s
 
 
                                 NWChem Input Module
@@ -1456,31 +1448,25 @@ Iterative solution of linear equations
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  826      826     6.65e+05 8239     2.73e+05  246        0     2353     
-number of processes/call 4.38e+12 9.17e+14 3.31e+13 0.00e+00 0.00e+00
-bytes total:             5.91e+07 9.56e+06 5.05e+07 1.48e+04 0.00e+00 1.88e+04
-bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 798768 bytes
+calls:  846      846     1.63e+05 2890     6.70e+04  138        0     1226     
+number of processes/call 4.24e+12 1.70e+15 9.28e+13 0.00e+00 0.00e+00
+bytes total:             1.98e+07 3.56e+06 1.35e+07 2.89e+03 0.00e+00 9.81e+03
+bytes remote:            1.27e+07 1.16e+06 9.35e+06 -1.19e+04 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 208872 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 96, address 0xe43b468:
-	type of elements:		double precision
-	number of elements:		6291456
-	address of client space:	0xe43b4c0
-	index for client space:		7140279
-	total number of bytes:		50331744
-MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         1	         0
-	maximum number of blocks	        30	        53
-	current total bytes		  50331744	         0
-	maximum total bytes		  53986480	  22511864
-	maximum total K-bytes		     53987	     22512
-	maximum total M-bytes		        54	        23
+	current number of blocks	         0	         0
+	maximum number of blocks	        29	        53
+	current total bytes		         0	         0
+	maximum total bytes		   1000296	  22511912
+	maximum total K-bytes		      1001	     22512
+	maximum total M-bytes		         2	        23
 
 
                                      CITATION
@@ -1488,33 +1474,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-    S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
-      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
             D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
         P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
       M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
 
- Total times  cpu:        7.9s     wall:        8.0s
+ Total times  cpu:        5.4s     wall:        5.4s
diff --git a/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.out b/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.out
index ae926965702..ce9d3877a24 100644
--- a/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.out
+++ b/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.out
@@ -1,5 +1,4 @@
- argument  1 = /home/edo/park/nwchem.last/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.nw
-  NWChem w/ OpenMP: maximum threads =    1
+ argument  1 = ./ch4-scf-dft-prop.nw
 
 
 
@@ -48,15 +47,15 @@ task dft property
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2018
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -81,21 +80,21 @@ task dft property
            Job information
            ---------------
 
-    hostname        = lagrange
-    program         = /home/edo/park/nwchem.last/bin/LINUX64/nwchem
-    date            = Mon Mar 18 18:43:59 2019
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 13:55:52 2021
 
-    compiled        = Mon_Mar_18_18:16:42_2019
-    source          = /home/edo/park/nwchem.last
-    nwchem branch   = Development
-    nwchem revision = nwchem_on_git-750-g29617e4
-    ga revision     = 5.7.0
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
     use scalapack   = F
-    input           = /home/edo/park/nwchem.last/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.nw
+    input           = ./ch4-scf-dft-prop.nw
     prefix          = ch4-scf-dft-prop.
     data base       = ./ch4-scf-dft-prop.db
     status          = startup
-    nproc           =        1
+    nproc           =        4
     time left       =     -1s
 
 
@@ -103,10 +102,10 @@ task dft property
            Memory information
            ------------------
 
-    heap     =   13107198 doubles =    100.0 Mbytes
-    stack    =   13107195 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428793 doubles =    400.0 Mbytes
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -203,10 +202,6 @@ task dft property
 
 
 
-  warning:::::::::::::: from_nwchemrc
-  NWCHEM_BASIS_LIBRARY set to: </usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/>
-  but file does not exist !
-  using compiled in library
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -332,23 +327,35 @@ task dft property
  ----------------------------------------------
 
 
+ Integral file          = ./ch4-scf-dft-prop.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      6        Max. records in file   = 120115
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 4.515D+04 #integrals = 4.575D+05 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     1  moved=     1  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -40.1965658275  4.04D-01  2.29D-01      0.2
-                 2      -40.2077254231  1.18D-01  3.09D-02      0.3
-                 3      -40.2089110981  3.68D-03  1.97D-03      0.6
-                 4      -40.2089128208  1.25D-05  4.67D-06      0.9
+                 1      -40.1965658368  4.04D-01  2.29D-01      0.2
+                 2      -40.2077254523  1.18D-01  3.09D-02      0.2
+                 3      -40.2089111249  3.68D-03  1.97D-03      0.2
+                 4      -40.2089128476  1.25D-05  4.67D-06      0.3
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -40.208912820771
-      One-electron energy =    -79.704499498549
-      Two-electron energy =     26.068162848112
+         Total SCF energy =    -40.208912847628
+      One-electron energy =    -79.704499476885
+      Two-electron energy =     26.068162799592
  Nuclear repulsion energy =     13.427423829665
 
-        Time for solution =      0.8s
+        Time for solution =      0.2s
 
 
              Final eigenvalues
@@ -378,7 +385,7 @@ task dft property
               MO Center=  1.7D-04, -1.4D-05, -1.2D-05, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.424013  1 C  s                 10      0.264973  1 C  s          
+     6      0.424013  1 C  s                 10      0.264972  1 C  s          
      2     -0.169629  1 C  s          
 
  Vector    3  Occ=2.000000D+00  E=-5.445205D-01
@@ -392,7 +399,7 @@ task dft property
               MO Center=  2.1D-01,  1.6D-01,  1.6D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.253146  1 C  px                39      0.231611  5 H  s          
+     7      0.253146  1 C  px                39      0.231610  5 H  s          
     33     -0.211922  4 H  s                 11      0.166575  1 C  px         
      3      0.160610  1 C  px         
 
@@ -425,8 +432,8 @@ task dft property
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      2.283678  4 H  s                 40     -1.298472  5 H  s          
-    12     -0.678670  1 C  py                13     -0.660990  1 C  pz         
-    11      0.625537  1 C  px                22     -0.514626  2 H  s          
+    12     -0.678670  1 C  py                13     -0.660991  1 C  pz         
+    11      0.625537  1 C  px                22     -0.514625  2 H  s          
     28     -0.470901  3 H  s                 33     -0.201593  4 H  s          
 
  Vector    9  Occ=0.000000D+00  E= 2.369990D-01
@@ -434,7 +441,7 @@ task dft property
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     40      1.964115  5 H  s                 22     -1.283862  2 H  s          
-    28     -1.249369  3 H  s                 11     -0.947297  1 C  px         
+    28     -1.249370  3 H  s                 11     -0.947297  1 C  px         
     34      0.569406  4 H  s                 12     -0.448886  1 C  py         
     13     -0.435579  1 C  pz                39     -0.173403  5 H  s          
 
@@ -478,7 +485,7 @@ task dft property
   ----- ------------  ---------------      ----- ------------  ---------------
     34      1.458642  4 H  s                 12     -1.163044  1 C  py         
     13     -1.134882  1 C  pz                22     -0.979575  2 H  s          
-    28     -0.943156  3 H  s                  8      0.716549  1 C  py         
+    28     -0.943157  3 H  s                  8      0.716549  1 C  py         
      9      0.699200  1 C  pz                33     -0.480992  4 H  s          
     40      0.464562  5 H  s                 11     -0.441824  1 C  px         
 
@@ -489,7 +496,7 @@ task dft property
     28     -1.462095  3 H  s                 22      1.433169  2 H  s          
     13     -1.202347  1 C  pz                12      1.179296  1 C  py         
      9      0.740708  1 C  pz                 8     -0.726506  1 C  py         
-    27      0.482155  3 H  s                 21     -0.472616  2 H  s          
+    27      0.482155  3 H  s                 21     -0.472615  2 H  s          
      5      0.181955  1 C  pz                 4     -0.178467  1 C  py         
 
 
@@ -533,7 +540,22 @@ task dft property
      2   0 0 2     -6.262345      0.000000      5.664925
 
 
- Task  times  cpu:        0.9s     wall:        0.9s
+------------------------------------------------------------
+EAF file 0: "./ch4-scf-dft-prop.aoints.0" size=524288 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:        1         1         0         0         0
+   data(b): 5.24e+05  5.24e+05  0.00e+00  0.00e+00
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used      13 records with       0 large values
+
+
+ Task  times  cpu:        0.3s     wall:        0.3s
 
 
                                 NWChem Input Module
@@ -580,19 +602,6 @@ task dft property
  dielectric constant -eps-     =   3.90
  screen = (eps-1)/(eps    )    =   0.74359
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  1.000  1.300
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -616,6 +625,19 @@ task dft property
  molecular surface =     53.540 angstrom**2
  molecular volume  =     29.754 angstrom**3
  G(cav/disp)       =      1.128 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  1.000  1.300
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -702,489 +724,489 @@ task dft property
  HOMO         =      -0.520120
  LUMO         =       0.090438
 
-   Time after variat. SCF:      1.0
-   Time prior to 1st pass:      1.0
+   Time after variat. SCF:      0.3
+   Time prior to 1st pass:      0.3
 
  Grid_pts file          = ./ch4-scf-dft-prop.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     67        Max. recs in file   = *********
+ Max. records in memory =     18        Max. recs in file   =    640567
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        5.99             5989838
+           Heap Space remaining (MW):       12.88            12883468
           Stack Space remaining (MW):       13.11            13106804
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1    -40.5223670395 -5.39D+01  4.47D-03  1.70D-01     1.6
- d= 0,ls=0.0,diis     2    -40.5330748098 -1.07D-02  1.71D-03  1.01D-02     2.0
- d= 0,ls=0.0,diis     3    -40.5330630365  1.18D-05  9.39D-04  9.95D-03     2.4
- d= 0,ls=0.0,diis     4    -40.5342527274 -1.19D-03  2.09D-05  2.57D-06     2.9
- d= 0,ls=0.0,diis     5    -40.5342531103 -3.83D-07  2.05D-06  3.18D-08     3.3
- d= 0,ls=0.0,diis     6    -40.5342531146 -4.33D-09  6.99D-08  3.38D-11     3.7
+ d= 0,ls=0.0,diis     1    -40.5223670634 -5.39D+01  4.47D-03  1.70D-01     0.6
+ d= 0,ls=0.0,diis     2    -40.5330748355 -1.07D-02  1.71D-03  1.01D-02     0.7
+ d= 0,ls=0.0,diis     3    -40.5330630364  1.18D-05  9.39D-04  9.95D-03     0.9
+ d= 0,ls=0.0,diis     4    -40.5342527275 -1.19D-03  2.09D-05  2.57D-06     1.1
+ d= 0,ls=0.0,diis     5    -40.5342531103 -3.83D-07  2.05D-06  3.18D-08     1.3
+ d= 0,ls=0.0,diis     6    -40.5342531146 -4.33D-09  6.99D-08  3.38D-11     1.4
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        5.99             5989494
+           Heap Space remaining (MW):       12.88            12883124
           Stack Space remaining (MW):       13.11            13106804
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1    -40.5346248073 -3.72D-04  3.27D-04  3.58D-05     4.2
- d= 0,ls=0.0,diis     2    -40.5346324066 -7.60D-06  5.17D-05  2.13D-05     4.7
- d= 0,ls=0.0,diis     3    -40.5346347405 -2.33D-06  2.23D-05  1.94D-06     5.2
- d= 0,ls=0.0,diis     4    -40.5346349893 -2.49D-07  1.24D-06  2.34D-09     5.7
- d= 0,ls=0.0,diis     5    -40.5346349896 -3.26D-10  1.84D-07  2.06D-10     6.2
+ d= 0,ls=0.0,diis     1    -40.5346710054 -4.18D-04  3.61D-04  4.38D-05     1.6
+ d= 0,ls=0.0,diis     2    -40.5346803122 -9.31D-06  5.72D-05  2.61D-05     1.8
+ d= 0,ls=0.0,diis     3    -40.5346831685 -2.86D-06  2.50D-05  2.35D-06     1.9
+ d= 0,ls=0.0,diis     4    -40.5346834722 -3.04D-07  1.28D-06  1.60D-09     2.1
+ d= 0,ls=0.0,diis     5    -40.5346834724 -2.46D-10  1.49D-07  1.30D-10     2.3
 
 
-         Total DFT energy =      -40.534634989600
-      One electron energy =      -79.847281647620
-           Coulomb energy =       32.782156967880
-    Exchange-Corr. energy =       -6.908885442435
+         Total DFT energy =      -40.534683472398
+      One electron energy =      -79.849090526729
+           Coulomb energy =       32.783039844922
+    Exchange-Corr. energy =       -6.908906698769
  Nuclear repulsion energy =       13.427423829665
 
-             COSMO energy =        0.011951302909
+             COSMO energy =        0.012850078513
 
- Numeric. integr. density =       10.000000303702
+ Numeric. integr. density =       10.000000303962
 
-     Total iterative time =      5.1s
+     Total iterative time =      1.9s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =       -40.534253114638
-                 sol phase energy =       -40.534634989600
- (electrostatic) solvation energy =         0.000381874962 (    0.24 kcal/mol)
+                 gas phase energy =       -40.534253114643
+                 sol phase energy =       -40.534683472398
+ (electrostatic) solvation energy =         0.000430357755 (    0.27 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.015469D+01
+ Vector    1  Occ=2.000000D+00  E=-1.015465D+01
               MO Center= -2.0D-05, -7.8D-06, -1.2D-05, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.563594  1 C  s                  2      0.459462  1 C  s          
+     1      0.563593  1 C  s                  2      0.459461  1 C  s          
 
- Vector    2  Occ=2.000000D+00  E=-6.968836D-01
-              MO Center=  1.3D-05,  1.9D-04,  1.9D-04, r^2= 1.0D+00
+ Vector    2  Occ=2.000000D+00  E=-6.969192D-01
+              MO Center=  6.0D-05,  1.2D-04,  1.2D-04, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.441434  1 C  s                 10      0.274925  1 C  s          
-     2     -0.170476  1 C  s                  1     -0.109226  1 C  s          
-    21      0.102207  2 H  s                 27      0.102206  3 H  s          
-    33      0.102207  4 H  s                 39      0.102272  5 H  s          
-    20      0.086383  2 H  s                 26      0.086383  3 H  s          
-
- Vector    3  Occ=2.000000D+00  E=-3.954762D-01
-              MO Center=  4.4D-02,  7.9D-02,  5.9D-02, r^2= 1.3D+00
+     6      0.441356  1 C  s                 10      0.275341  1 C  s          
+     2     -0.170473  1 C  s                  1     -0.109225  1 C  s          
+    21      0.102113  2 H  s                 27      0.102112  3 H  s          
+    33      0.102097  4 H  s                 39      0.102161  5 H  s          
+    20      0.086389  2 H  s                 26      0.086388  3 H  s          
+
+ Vector    3  Occ=2.000000D+00  E=-3.954956D-01
+              MO Center= -1.7D-01, -1.6D-01, -1.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.222052  1 C  pz                 7     -0.189017  1 C  px         
-    33      0.172257  4 H  s                 39     -0.160218  5 H  s          
-     5      0.156285  1 C  pz                13      0.154450  1 C  pz         
-     3     -0.133045  1 C  px                11     -0.131500  1 C  px         
-    32      0.127069  4 H  s                 27     -0.120373  3 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-3.954748D-01
-              MO Center= -6.5D-02, -6.4D-02, -5.4D-02, r^2= 1.3D+00
+     9     -0.212446  1 C  pz                27      0.203229  3 H  s          
+     8      0.200005  1 C  py                21     -0.199846  2 H  s          
+     5     -0.149526  1 C  pz                26      0.150125  3 H  s          
+    13     -0.148142  1 C  pz                20     -0.147630  2 H  s          
+     4      0.140768  1 C  py                12      0.139479  1 C  py         
+
+ Vector    4  Occ=2.000000D+00  E=-3.954788D-01
+              MO Center=  1.7D-01,  1.7D-01,  1.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.240143  1 C  py                 4      0.169016  1 C  py         
-    21     -0.168432  2 H  s                 12      0.167102  1 C  py         
-    27      0.164158  3 H  s                  7     -0.132330  1 C  px         
-    20     -0.124327  2 H  s                 26      0.121248  3 H  s          
-    33      0.116424  4 H  s                 39     -0.112272  5 H  s          
-
- Vector    5  Occ=2.000000D+00  E=-3.953552D-01
-              MO Center=  2.1D-02, -1.5D-02, -5.1D-03, r^2= 1.3D+00
+     7      0.238607  1 C  px                33     -0.201180  4 H  s          
+    39      0.202167  5 H  s                  3      0.167949  1 C  px         
+    11      0.166270  1 C  px                32     -0.148524  4 H  s          
+    38      0.149257  5 H  s                  8     -0.126127  1 C  py         
+     9     -0.111061  1 C  pz                34     -0.108724  4 H  s          
+
+ Vector    5  Occ=2.000000D+00  E=-3.953730D-01
+              MO Center= -1.6D-03, -4.3D-03,  5.6D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.178743  1 C  px                 8      0.165421  1 C  py         
-     9      0.160821  1 C  pz                39      0.150983  5 H  s          
-    21     -0.144967  2 H  s                 27     -0.140160  3 H  s          
-    33      0.134060  4 H  s                  3      0.125805  1 C  px         
-    11      0.124835  1 C  px                 4      0.116429  1 C  py         
-
- Vector    6  Occ=0.000000D+00  E= 5.192389D-02
-              MO Center= -1.8D-03,  1.8D-03,  1.8D-03, r^2= 5.1D+00
+     8      0.171058  1 C  py                 7      0.167961  1 C  px         
+     9      0.166442  1 C  pz                21     -0.145019  2 H  s          
+    33      0.143325  4 H  s                 39      0.141812  5 H  s          
+    27     -0.140196  3 H  s                  4      0.120401  1 C  py         
+    12      0.119261  1 C  py                 3      0.118217  1 C  px         
+
+ Vector    6  Occ=0.000000D+00  E= 5.195616D-02
+              MO Center= -1.1D-03,  9.7D-04,  9.8D-04, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      2.115720  1 C  s                 22     -0.758503  2 H  s          
-    28     -0.758497  3 H  s                 34     -0.761377  4 H  s          
-    40     -0.757223  5 H  s                  6      0.175066  1 C  s          
-     2     -0.108154  1 C  s                  1     -0.060385  1 C  s          
-    14     -0.048528  1 C  dxx               17     -0.048627  1 C  dyy        
-
- Vector    7  Occ=0.000000D+00  E= 1.251337D-01
-              MO Center= -4.8D-01,  6.0D-01,  6.0D-01, r^2= 4.2D+00
+    10      2.113980  1 C  s                 22     -0.758738  2 H  s          
+    28     -0.758735  3 H  s                 34     -0.760031  4 H  s          
+    40     -0.757707  5 H  s                  6      0.175270  1 C  s          
+     2     -0.108142  1 C  s                  1     -0.060384  1 C  s          
+    14     -0.048504  1 C  dxx               17     -0.048568  1 C  dyy        
+
+ Vector    7  Occ=0.000000D+00  E= 1.253124D-01
+              MO Center= -5.0D-01,  5.4D-01,  5.4D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      2.101590  4 H  s                 22     -0.900830  2 H  s          
-    28     -0.897769  3 H  s                 12     -0.777709  1 C  py         
-    13     -0.777305  1 C  pz                40     -0.306203  5 H  s          
-    11      0.158319  1 C  px                 4     -0.121487  1 C  py         
-     5     -0.121424  1 C  pz                 8     -0.112261  1 C  py         
+    34      2.052231  4 H  s                 22     -0.978037  2 H  s          
+    28     -0.973807  3 H  s                 12     -0.784873  1 C  py         
+    13     -0.784009  1 C  pz                 4     -0.122618  1 C  py         
+     5     -0.122484  1 C  pz                 8     -0.113354  1 C  py         
+     9     -0.113228  1 C  pz                40     -0.101865  5 H  s          
 
- Vector    8  Occ=0.000000D+00  E= 1.252767D-01
+ Vector    8  Occ=0.000000D+00  E= 1.253929D-01
               MO Center= -5.1D-01, -5.1D-01, -5.1D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.752107  2 H  s                 28     -1.748575  3 H  s          
-    12      0.786058  1 C  py                13     -0.785686  1 C  pz         
-     4      0.122693  1 C  py                 5     -0.122634  1 C  pz         
-     8      0.113337  1 C  py                 9     -0.113280  1 C  pz         
-    24     -0.032406  2 H  py                31      0.032325  3 H  pz         
-
- Vector    9  Occ=0.000000D+00  E= 1.253227D-01
-              MO Center=  9.9D-01, -8.9D-02, -9.4D-02, r^2= 4.1D+00
+    22      1.751434  2 H  s                 28     -1.749057  3 H  s          
+    12      0.785395  1 C  py                13     -0.786000  1 C  pz         
+     4      0.122611  1 C  py                 5     -0.122704  1 C  pz         
+     8      0.113303  1 C  py                 9     -0.113388  1 C  pz         
+    24     -0.032398  2 H  py                31      0.032334  3 H  pz         
+
+ Vector    9  Occ=0.000000D+00  E= 1.254242D-01
+              MO Center=  1.0D+00, -3.1D-02, -3.5D-02, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40      2.122865  5 H  s                 11     -1.099810  1 C  px         
-    28     -0.856110  3 H  s                 22     -0.845578  2 H  s          
-    34     -0.418915  4 H  s                  3     -0.171720  1 C  px         
-     7     -0.158667  1 C  px                13     -0.114416  1 C  pz         
-    12     -0.108965  1 C  py                41      0.042699  5 H  px         
-
- Vector   10  Occ=0.000000D+00  E= 2.771243D-01
-              MO Center= -1.3D-01,  3.9D-02,  3.7D-02, r^2= 2.9D+00
+    40      2.142144  5 H  s                 11     -1.109760  1 C  px         
+    28     -0.766763  3 H  s                 22     -0.755845  2 H  s          
+    34     -0.617624  4 H  s                  3     -0.173271  1 C  px         
+     7     -0.160136  1 C  px                41      0.043073  5 H  px         
+    13     -0.039673  1 C  pz                12     -0.034146  1 C  py         
+
+ Vector   10  Occ=0.000000D+00  E= 2.769969D-01
+              MO Center= -1.1D-01,  3.7D-02,  3.6D-02, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.164797  1 C  px                39     -1.160267  5 H  s          
-    21      0.717505  2 H  s                 27      0.709346  3 H  s          
-    12      0.493742  1 C  py                13      0.487936  1 C  pz         
-    40      0.286524  5 H  s                 33     -0.266434  4 H  s          
-    22     -0.177646  2 H  s                 28     -0.175613  3 H  s          
+    11      1.127377  1 C  px                39     -1.122589  5 H  s          
+    21      0.733277  2 H  s                 27      0.724486  3 H  s          
+    12      0.536460  1 C  py                13      0.530141  1 C  pz         
+    33     -0.335100  4 H  s                 40      0.276801  5 H  s          
+    22     -0.181328  2 H  s                 28     -0.179141  3 H  s          
 
- Vector   11  Occ=0.000000D+00  E= 2.773335D-01
+ Vector   11  Occ=0.000000D+00  E= 2.772024D-01
               MO Center=  1.1D-01,  1.1D-01,  1.1D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.102795  2 H  s                 27     -1.105349  3 H  s          
-    12      0.962280  1 C  py                13     -0.957480  1 C  pz         
-    22     -0.271494  2 H  s                 28      0.272081  3 H  s          
-    20      0.079252  2 H  s                 26     -0.079437  3 H  s          
-    24      0.051222  2 H  py                31     -0.051249  3 H  pz         
-
- Vector   12  Occ=0.000000D+00  E= 2.775297D-01
-              MO Center=  2.2D-02, -1.5D-01, -1.4D-01, r^2= 2.9D+00
+    21      1.102515  2 H  s                 27     -1.105617  3 H  s          
+    12      0.962698  1 C  py                13     -0.957857  1 C  pz         
+    22     -0.270943  2 H  s                 28      0.271667  3 H  s          
+    20      0.079217  2 H  s                 26     -0.079442  3 H  s          
+    24      0.051254  2 H  py                31     -0.051300  3 H  pz         
+
+ Vector   12  Occ=0.000000D+00  E= 2.773610D-01
+              MO Center=  6.8D-03, -1.4D-01, -1.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.326206  4 H  s                 13     -0.827553  1 C  pz         
-    12     -0.818421  1 C  py                11      0.695877  1 C  px         
-    39     -0.692836  5 H  s                 34     -0.327302  4 H  s          
-    27     -0.319796  3 H  s                 21     -0.310178  2 H  s          
-    40      0.170418  5 H  s                 32      0.095411  4 H  s          
-
- Vector   13  Occ=0.000000D+00  E= 5.348673D-01
-              MO Center= -3.3D-04, -1.9D-04, -1.8D-04, r^2= 2.7D+00
+    33      1.310300  4 H  s                 13     -0.801881  1 C  pz         
+    12     -0.791742  1 C  py                11      0.755835  1 C  px         
+    39     -0.752532  5 H  s                 34     -0.322852  4 H  s          
+    27     -0.283008  3 H  s                 21     -0.272159  2 H  s          
+    40      0.184812  5 H  s                 32      0.094237  4 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 5.348736D-01
+              MO Center= -3.2D-04, -2.2D-04, -2.0D-04, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.044166  2 H  s                 27      1.044139  3 H  s          
-    33      1.043613  4 H  s                 39      1.044554  5 H  s          
-    10     -0.721673  1 C  s                  6     -0.699949  1 C  s          
-    22     -0.361194  2 H  s                 28     -0.361213  3 H  s          
-    34     -0.361471  4 H  s                 40     -0.358064  5 H  s          
-
- Vector   14  Occ=0.000000D+00  E= 5.908339D-01
-              MO Center= -4.6D-02,  2.0D-02,  3.2D-02, r^2= 3.0D+00
+    21      1.044459  2 H  s                 27      1.044432  3 H  s          
+    33      1.043952  4 H  s                 39      1.044843  5 H  s          
+    10     -0.724117  1 C  s                  6     -0.699522  1 C  s          
+    22     -0.360906  2 H  s                 28     -0.360926  3 H  s          
+    34     -0.360698  4 H  s                 40     -0.357802  5 H  s          
+
+ Vector   14  Occ=0.000000D+00  E= 5.908255D-01
+              MO Center= -3.7D-02,  1.5D-02,  2.7D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.265395  4 H  s                 22     -1.139436  2 H  s          
-    12     -1.123652  1 C  py                13     -1.090570  1 C  pz         
-    28     -1.095878  3 H  s                 40      0.972812  5 H  s          
-    11     -0.903629  1 C  px                 8      0.601189  1 C  py         
-     9      0.583490  1 C  pz                 7      0.483849  1 C  px         
-
- Vector   15  Occ=0.000000D+00  E= 5.909005D-01
-              MO Center= -1.8D-01, -1.8D-01, -1.9D-01, r^2= 2.9D+00
+    34      1.239991  4 H  s                 22     -1.140142  2 H  s          
+    12     -1.111336  1 C  py                28     -1.098980  3 H  s          
+    13     -1.080190  1 C  pz                40      1.001646  5 H  s          
+    11     -0.930345  1 C  px                 8      0.594751  1 C  py         
+     9      0.578085  1 C  pz                 7      0.498198  1 C  px         
+
+ Vector   15  Occ=0.000000D+00  E= 5.908944D-01
+              MO Center= -1.9D-01, -1.8D-01, -1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    28     -1.603828  3 H  s                 22      1.572639  2 H  s          
-    13     -1.291170  1 C  pz                12      1.265873  1 C  py         
-     9      0.690750  1 C  pz                 8     -0.677216  1 C  py         
-    27      0.412978  3 H  s                 21     -0.404932  2 H  s          
-     5      0.202608  1 C  pz                 4     -0.198639  1 C  py         
-
- Vector   16  Occ=0.000000D+00  E= 5.909508D-01
-              MO Center=  2.3D-01,  1.6D-01,  1.6D-01, r^2= 2.9D+00
+    28     -1.603181  3 H  s                 22      1.573757  2 H  s          
+    13     -1.290090  1 C  pz                12      1.266694  1 C  py         
+     9      0.690287  1 C  pz                 8     -0.677767  1 C  py         
+    27      0.413014  3 H  s                 21     -0.405425  2 H  s          
+     5      0.202445  1 C  pz                 4     -0.198774  1 C  py         
+
+ Vector   16  Occ=0.000000D+00  E= 5.909504D-01
+              MO Center=  2.2D-01,  1.6D-01,  1.6D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    40     -1.685115  5 H  s                 11      1.565753  1 C  px         
-    34      1.478301  4 H  s                  7     -0.837794  1 C  px         
-    13     -0.643199  1 C  pz                12     -0.636486  1 C  py         
-    39      0.436166  5 H  s                 33     -0.378179  4 H  s          
-     9      0.343908  1 C  pz                 8      0.340318  1 C  py         
-
- Vector   17  Occ=0.000000D+00  E= 6.922783D-01
-              MO Center=  1.0D-03, -1.1D-03, -1.1D-03, r^2= 3.2D+00
+    40     -1.668534  5 H  s                 11      1.549815  1 C  px         
+    34      1.499911  4 H  s                  7     -0.829391  1 C  px         
+    13     -0.661834  1 C  pz                12     -0.655407  1 C  py         
+    39      0.431647  5 H  s                 33     -0.384462  4 H  s          
+     9      0.353971  1 C  pz                 8      0.350533  1 C  py         
+
+ Vector   17  Occ=0.000000D+00  E= 6.921694D-01
+              MO Center=  7.6D-04, -8.0D-04, -8.0D-04, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      6.214813  1 C  s                  6     -1.705766  1 C  s          
-    21     -0.771698  2 H  s                 22     -0.772939  2 H  s          
-    27     -0.771666  3 H  s                 28     -0.772951  3 H  s          
-    33     -0.772020  4 H  s                 40     -0.774244  5 H  s          
-    34     -0.769764  4 H  s                 39     -0.772126  5 H  s          
-
- Vector   18  Occ=0.000000D+00  E= 9.640557D-01
-              MO Center=  9.1D-05, -1.7D-05, -5.9D-06, r^2= 1.2D+00
+    10      6.215097  1 C  s                  6     -1.705927  1 C  s          
+    21     -0.771394  2 H  s                 22     -0.773072  2 H  s          
+    27     -0.771362  3 H  s                 28     -0.773083  3 H  s          
+    33     -0.771627  4 H  s                 34     -0.770775  4 H  s          
+    39     -0.771854  5 H  s                 40     -0.774136  5 H  s          
+
+ Vector   18  Occ=0.000000D+00  E= 9.640212D-01
+              MO Center=  8.3D-05, -4.1D-05, -2.9D-05, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16     -0.475259  1 C  dxz               15      0.471537  1 C  dxy        
-    29      0.248855  3 H  px                23     -0.247613  2 H  px         
-    17     -0.237085  1 C  dyy               19      0.236826  1 C  dzz        
-    36     -0.215506  4 H  py                43     -0.215831  5 H  pz         
-    37      0.214579  4 H  pz                42      0.214257  5 H  py         
-
- Vector   19  Occ=0.000000D+00  E= 9.642301D-01
-              MO Center= -7.6D-06,  1.5D-04,  1.5D-04, r^2= 1.2D+00
+    16     -0.475353  1 C  dxz               15      0.471535  1 C  dxy        
+    29      0.248864  3 H  px                23     -0.247594  2 H  px         
+    17     -0.237097  1 C  dyy               19      0.236838  1 C  dzz        
+    36     -0.215473  4 H  py                43     -0.215843  5 H  pz         
+    37      0.214532  4 H  pz                42      0.214227  5 H  py         
+
+ Vector   19  Occ=0.000000D+00  E= 9.641929D-01
+              MO Center=  1.9D-05,  1.3D-04,  1.4D-04, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.475717  1 C  dxy               16      0.472481  1 C  dxz        
-    18      0.473184  1 C  dyz               35      0.286884  4 H  px         
-    25     -0.266740  2 H  pz                30     -0.267720  3 H  py         
-    42      0.215777  5 H  py                43      0.214191  5 H  pz         
-    23     -0.144595  2 H  px                29     -0.142561  3 H  px         
-
- Vector   20  Occ=0.000000D+00  E= 1.454340D+00
-              MO Center= -3.0D-01, -1.1D-01, -1.1D-01, r^2= 1.6D+00
+    15      0.475808  1 C  dxy               16      0.472476  1 C  dxz        
+    18      0.473231  1 C  dyz               35      0.286835  4 H  px         
+    25     -0.266721  2 H  pz                30     -0.267726  3 H  py         
+    42      0.215797  5 H  py                43      0.214169  5 H  pz         
+    23     -0.144605  2 H  px                29     -0.142521  3 H  px         
+
+ Vector   20  Occ=0.000000D+00  E= 1.454351D+00
+              MO Center= -3.0D-01, -1.2D-01, -1.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30     -0.602782  3 H  py                25      0.598779  2 H  pz         
-    37     -0.341972  4 H  pz                36      0.338329  4 H  py         
-    23      0.184680  2 H  px                29     -0.177160  3 H  px         
-    42      0.154741  5 H  py                43     -0.142751  5 H  pz         
-    31     -0.094308  3 H  pz                24      0.089327  2 H  py         
+    30     -0.601392  3 H  py                25      0.598008  2 H  pz         
+    37     -0.335511  4 H  pz                36      0.332482  4 H  py         
+    23      0.193913  2 H  px                29     -0.187614  3 H  px         
+    42      0.161981  5 H  py                43     -0.151856  5 H  pz         
+    31     -0.089960  3 H  pz                24      0.085590  2 H  py         
 
- Vector   21  Occ=0.000000D+00  E= 1.454428D+00
+ Vector   21  Occ=0.000000D+00  E= 1.454451D+00
               MO Center=  1.8D-01,  1.9D-01,  1.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.606281  4 H  px                43     -0.458333  5 H  pz         
-    42     -0.444485  5 H  py                29     -0.300961  3 H  px         
-    23     -0.285274  2 H  px                25      0.156388  2 H  pz         
-    36      0.151058  4 H  py                31      0.148912  3 H  pz         
-    37      0.149038  4 H  pz                24      0.146937  2 H  py         
-
- Vector   22  Occ=0.000000D+00  E= 1.454608D+00
-              MO Center=  1.1D-01, -8.0D-02, -7.1D-02, r^2= 1.7D+00
+    35      0.606114  4 H  px                43     -0.458580  5 H  pz         
+    42     -0.444323  5 H  py                29     -0.301371  3 H  px         
+    23     -0.285230  2 H  px                25      0.154882  2 H  pz         
+    37      0.150173  4 H  pz                31      0.149403  3 H  pz         
+    36      0.149832  4 H  py                24      0.146480  2 H  py         
+
+ Vector   22  Occ=0.000000D+00  E= 1.454618D+00
+              MO Center=  1.0D-01, -7.4D-02, -6.4D-02, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.491601  2 H  px                29     -0.485359  3 H  px         
-    42      0.424430  5 H  py                43     -0.413687  5 H  pz         
-    36     -0.292675  4 H  py                37      0.288980  4 H  pz         
-    24     -0.197516  2 H  py                31      0.194177  3 H  pz         
-    25     -0.058403  2 H  pz                30      0.055231  3 H  py         
-
- Vector   23  Occ=0.000000D+00  E= 1.460306D+00
-              MO Center=  9.3D-03, -2.0D-03, -7.5D-03, r^2= 1.8D+00
+    23      0.488197  2 H  px                29     -0.481300  3 H  px         
+    42      0.421739  5 H  py                43     -0.410000  5 H  pz         
+    36     -0.299726  4 H  py                37      0.295695  4 H  pz         
+    24     -0.199494  2 H  py                31      0.195851  3 H  pz         
+    25     -0.070584  2 H  pz                30      0.067086  3 H  py         
+
+ Vector   23  Occ=0.000000D+00  E= 1.460284D+00
+              MO Center=  7.4D-03, -9.8D-04, -6.7D-03, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39     -0.963443  5 H  s                 18      0.927118  1 C  dyz        
-    27      0.913551  3 H  s                 21      0.837009  2 H  s          
-    33     -0.787814  4 H  s                 11      0.638094  1 C  px         
-    13      0.573114  1 C  pz                14      0.536068  1 C  dxx        
-    12      0.528026  1 C  py                16     -0.481452  1 C  dxz        
+    18      0.940601  1 C  dyz               39     -0.942110  5 H  s          
+    27      0.916147  3 H  s                 21      0.836340  2 H  s          
+    33     -0.811030  4 H  s                 11      0.623912  1 C  px         
+    13      0.582056  1 C  pz                12      0.535091  1 C  py         
+    14      0.524207  1 C  dxx               16     -0.488973  1 C  dxz        
 
- Vector   24  Occ=0.000000D+00  E= 1.460348D+00
+ Vector   24  Occ=0.000000D+00  E= 1.460324D+00
               MO Center= -2.5D-02, -3.1D-02, -2.6D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.267569  2 H  s                 27     -1.213423  3 H  s          
-    12      0.730870  1 C  py                13     -0.694655  1 C  pz         
-    15     -0.614251  1 C  dxy               17     -0.605665  1 C  dyy        
-    19      0.590411  1 C  dzz               16      0.583144  1 C  dxz        
-    20     -0.273984  2 H  s                 26      0.262268  3 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 1.460437D+00
-              MO Center=  2.2D-02,  3.3D-02,  3.3D-02, r^2= 1.8D+00
+    21      1.268660  2 H  s                 27     -1.212176  3 H  s          
+    12      0.731826  1 C  py                13     -0.693525  1 C  pz         
+    15     -0.615074  1 C  dxy               17     -0.605753  1 C  dyy        
+    19      0.590302  1 C  dzz               16      0.582213  1 C  dxz        
+    20     -0.274177  2 H  s                 26      0.261958  3 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 1.460412D+00
+              MO Center=  2.4D-02,  3.2D-02,  3.3D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      1.300167  4 H  s                 39     -1.177576  5 H  s          
-    11      0.780060  1 C  px                18     -0.759039  1 C  dyz        
-    14      0.655932  1 C  dxx               13     -0.453305  1 C  pz         
-    12     -0.450995  1 C  py                16      0.379446  1 C  dxz        
-    15      0.376524  1 C  dxy               17     -0.328295  1 C  dyy        
-
- Vector   26  Occ=0.000000D+00  E= 1.888765D+00
-              MO Center= -1.7D-02, -4.1D-03, -4.3D-03, r^2= 1.9D+00
+    33      1.285827  4 H  s                 39     -1.194774  5 H  s          
+    11      0.791404  1 C  px                18     -0.742269  1 C  dyz        
+    14      0.665507  1 C  dxx               13     -0.443422  1 C  pz         
+    12     -0.440890  1 C  py                16      0.371173  1 C  dxz        
+    15      0.368035  1 C  dxy               17     -0.333202  1 C  dyy        
+
+ Vector   26  Occ=0.000000D+00  E= 1.888769D+00
+              MO Center= -1.7D-02, -4.3D-03, -4.5D-03, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      0.921001  5 H  s                 40     -0.841379  5 H  s          
-    11      0.778626  1 C  px                14     -0.678845  1 C  dxx        
-    23     -0.595701  2 H  px                29     -0.598043  3 H  px         
-    35     -0.556216  4 H  px                33     -0.544516  4 H  s          
-     7     -0.523729  1 C  px                34      0.497298  4 H  s          
-
- Vector   27  Occ=0.000000D+00  E= 1.888890D+00
-              MO Center=  9.5D-03,  9.4D-03,  9.2D-03, r^2= 1.9D+00
+    39      0.917601  5 H  s                 40     -0.838155  5 H  s          
+    11      0.775552  1 C  px                14     -0.676316  1 C  dxx        
+    23     -0.594191  2 H  px                29     -0.596440  3 H  px         
+    33     -0.555128  4 H  s                 35     -0.552670  4 H  px         
+     7     -0.521753  1 C  px                34      0.506929  4 H  s          
+
+ Vector   27  Occ=0.000000D+00  E= 1.888897D+00
+              MO Center=  9.5D-03,  9.4D-03,  9.3D-03, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.781497  2 H  s                 27     -0.778803  3 H  s          
-    22     -0.713547  2 H  s                 28      0.711027  3 H  s          
-    12     -0.577184  1 C  py                13      0.564380  1 C  pz         
-    15     -0.503665  1 C  dxy               19      0.501341  1 C  dzz        
-    16      0.492049  1 C  dxz               17     -0.493666  1 C  dyy        
-
- Vector   28  Occ=0.000000D+00  E= 1.889108D+00
-              MO Center=  7.3D-03, -5.5D-03, -5.2D-03, r^2= 1.9D+00
+    21      0.781949  2 H  s                 27     -0.778577  3 H  s          
+    22     -0.713839  2 H  s                 28      0.710700  3 H  s          
+    12     -0.577224  1 C  py                13      0.564143  1 C  pz         
+    15     -0.503834  1 C  dxy               19      0.501123  1 C  dzz        
+    16      0.491971  1 C  dxz               17     -0.493951  1 C  dyy        
+
+ Vector   28  Occ=0.000000D+00  E= 1.889110D+00
+              MO Center=  7.1D-03, -5.3D-03, -5.0D-03, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.959954  1 C  dyz               33     -0.784862  4 H  s          
-    34      0.716878  4 H  s                 13     -0.555269  1 C  pz         
-    12     -0.545995  1 C  py                27      0.524321  3 H  s          
-    21      0.512752  2 H  s                 16     -0.482979  1 C  dxz        
-    25      0.483590  2 H  pz                28     -0.478887  3 H  s          
-
- Vector   29  Occ=0.000000D+00  E= 2.143456D+00
-              MO Center=  1.0D-04,  1.0D-04,  1.3D-04, r^2= 2.1D+00
+    18      0.956427  1 C  dyz               33     -0.777408  4 H  s          
+    34      0.710024  4 H  s                 13     -0.553205  1 C  pz         
+    12     -0.543634  1 C  py                27      0.527100  3 H  s          
+    21      0.515125  2 H  s                 16     -0.481316  1 C  dxz        
+    25      0.482248  2 H  pz                28     -0.481334  3 H  s          
+
+ Vector   29  Occ=0.000000D+00  E= 2.143508D+00
+              MO Center=  1.2D-04,  8.8D-05,  1.2D-04, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.034401  2 H  s                 27      1.034351  3 H  s          
-    33      1.034391  4 H  s                 39      1.037253  5 H  s          
-     6      0.775383  1 C  s                 20     -0.678346  2 H  s          
-    26     -0.678321  3 H  s                 32     -0.678581  4 H  s          
-    38     -0.678790  5 H  s                 10     -0.661845  1 C  s          
-
- Vector   30  Occ=0.000000D+00  E= 2.314032D+00
-              MO Center=  3.0D-04,  1.6D-04,  1.7D-04, r^2= 1.4D+00
+    21      1.034503  2 H  s                 27      1.034453  3 H  s          
+    33      1.034471  4 H  s                 39      1.037365  5 H  s          
+     6      0.775349  1 C  s                 20     -0.678367  2 H  s          
+    26     -0.678342  3 H  s                 32     -0.678538  4 H  s          
+    38     -0.678828  5 H  s                 10     -0.662175  1 C  s          
+
+ Vector   30  Occ=0.000000D+00  E= 2.314053D+00
+              MO Center=  2.8D-04,  1.6D-04,  1.7D-04, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.245985  1 C  dxy               16      1.240627  1 C  dxz        
-    18      1.241105  1 C  dyz               35     -0.542035  4 H  px         
-    25      0.503888  2 H  pz                30      0.505160  3 H  py         
-    42     -0.407700  5 H  py                43     -0.405706  5 H  pz         
-    23      0.272830  2 H  px                29      0.270134  3 H  px         
-
- Vector   31  Occ=0.000000D+00  E= 2.314472D+00
-              MO Center=  9.4D-05, -1.1D-04, -8.0D-05, r^2= 1.4D+00
+    15      1.245980  1 C  dxy               16      1.240598  1 C  dxz        
+    18      1.241089  1 C  dyz               35     -0.542060  4 H  px         
+    25      0.503899  2 H  pz                30      0.505175  3 H  py         
+    42     -0.407703  5 H  py                43     -0.405701  5 H  pz         
+    23      0.272841  2 H  px                29      0.270136  3 H  px         
+
+ Vector   31  Occ=0.000000D+00  E= 2.314491D+00
+              MO Center=  1.2D-04, -1.2D-04, -8.2D-05, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16     -1.245964  1 C  dxz               15      1.239301  1 C  dxy        
-    17     -0.622208  1 C  dyy               19      0.621536  1 C  dzz        
-    23      0.468344  2 H  px                29     -0.469979  3 H  px         
-    36      0.406783  4 H  py                43      0.407537  5 H  pz         
-    37     -0.405278  4 H  pz                42     -0.405600  5 H  py         
-
- Vector   32  Occ=0.000000D+00  E= 2.397123D+00
-              MO Center=  2.7D-01,  3.0D-01,  3.0D-01, r^2= 1.8D+00
+    16     -1.245957  1 C  dxz               15      1.239271  1 C  dxy        
+    17     -0.622204  1 C  dyy               19      0.621531  1 C  dzz        
+    23      0.468394  2 H  px                29     -0.470033  3 H  px         
+    36      0.406774  4 H  py                43      0.407576  5 H  pz         
+    37     -0.405267  4 H  pz                42     -0.405631  5 H  py         
+
+ Vector   32  Occ=0.000000D+00  E= 2.397148D+00
+              MO Center=  2.9D-01,  2.9D-01,  2.9D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      2.150321  4 H  s                 39     -2.067202  5 H  s          
-     7      1.235113  1 C  px                41      1.119856  5 H  px         
-    36     -0.824986  4 H  py                37     -0.806924  4 H  pz         
-     9     -0.703922  1 C  pz                32     -0.684572  4 H  s          
-    38      0.657779  5 H  s                  8     -0.605654  1 C  py         
+    33      2.107017  4 H  s                 39     -2.105003  5 H  s          
+     7      1.257686  1 C  px                41      1.140320  5 H  px         
+    36     -0.816742  4 H  py                37     -0.786746  4 H  pz         
+     9     -0.709458  1 C  pz                32     -0.671015  4 H  s          
+    38      0.669882  5 H  s                  8     -0.550200  1 C  py         
 
- Vector   33  Occ=0.000000D+00  E= 2.397182D+00
+ Vector   33  Occ=0.000000D+00  E= 2.397185D+00
               MO Center= -2.9D-01, -2.9D-01, -2.9D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.111977  2 H  s                 27     -2.106338  3 H  s          
-     8      1.121775  1 C  py                 9     -1.060350  1 C  pz         
-    31     -1.055921  3 H  pz                24      1.047561  2 H  py         
-    20     -0.671856  2 H  s                 26      0.670095  3 H  s          
-    23      0.474579  2 H  px                12      0.455300  1 C  py         
-
- Vector   34  Occ=0.000000D+00  E= 2.397816D+00
-              MO Center=  2.3D-02, -1.1D-02, -1.2D-02, r^2= 2.1D+00
+    21      2.106381  2 H  s                 27     -2.104757  3 H  s          
+     8      1.136389  1 C  py                31     -1.058514  3 H  pz         
+     9     -1.042047  1 C  pz                24      1.041352  2 H  py         
+    20     -0.670182  2 H  s                 26      0.669728  3 H  s          
+    23      0.480405  2 H  px                12      0.461169  1 C  py         
+
+ Vector   34  Occ=0.000000D+00  E= 2.397831D+00
+              MO Center=  5.7D-04, -1.8D-04, -8.8D-04, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39     -1.551609  5 H  s                 21      1.490681  2 H  s          
-    27      1.493396  3 H  s                 33     -1.432969  4 H  s          
-     7      0.927290  1 C  px                 8      0.870699  1 C  py         
-     9      0.873781  1 C  pz                41      0.841160  5 H  px         
-    24      0.724008  2 H  py                31      0.724907  3 H  pz         
+    21      1.491536  2 H  s                 27      1.493644  3 H  s          
+    33     -1.490718  4 H  s                 39     -1.494776  5 H  s          
+     7      0.893372  1 C  px                 8      0.888289  1 C  py         
+     9      0.891064  1 C  pz                41      0.810336  5 H  px         
+    24      0.721077  2 H  py                31      0.721670  3 H  pz         
 
- Vector   35  Occ=0.000000D+00  E= 2.522357D+00
+ Vector   35  Occ=0.000000D+00  E= 2.522375D+00
               MO Center= -7.1D-02, -7.1D-02, -7.0D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.683256  1 C  dyy               15      0.678149  1 C  dxy        
-    16     -0.680451  1 C  dxz               19     -0.673779  1 C  dzz        
-     4     -0.596838  1 C  py                 5      0.599474  1 C  pz         
-    20     -0.558197  2 H  s                 26      0.555461  3 H  s          
-    22     -0.533629  2 H  s                 28      0.530973  3 H  s          
-
- Vector   36  Occ=0.000000D+00  E= 2.522422D+00
-              MO Center=  5.7D-03,  9.3D-02,  9.4D-02, r^2= 1.2D+00
+    17      0.683169  1 C  dyy               15      0.678237  1 C  dxy        
+    16     -0.680260  1 C  dxz               19     -0.673931  1 C  dzz        
+     4     -0.596982  1 C  py                 5      0.599372  1 C  pz         
+    20     -0.558120  2 H  s                 26      0.555363  3 H  s          
+    22     -0.533615  2 H  s                 28      0.530940  3 H  s          
+
+ Vector   36  Occ=0.000000D+00  E= 2.522445D+00
+              MO Center=  5.9D-03,  9.3D-02,  9.4D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.087959  1 C  dyz               32     -0.650754  4 H  s          
-    34     -0.622356  4 H  s                 14     -0.575662  1 C  dxx        
-    15     -0.547185  1 C  dxy               16     -0.536913  1 C  dxz        
-     3     -0.506649  1 C  px                 4      0.483930  1 C  py         
-     5      0.474247  1 C  pz                36      0.432320  4 H  py         
-
- Vector   37  Occ=0.000000D+00  E= 2.522778D+00
-              MO Center=  6.6D-02, -2.2D-02, -2.4D-02, r^2= 1.3D+00
+    18      1.087399  1 C  dyz               32     -0.650536  4 H  s          
+    34     -0.622228  4 H  s                 14     -0.576119  1 C  dxx        
+    15     -0.546707  1 C  dxy               16     -0.536858  1 C  dxz        
+     3     -0.507098  1 C  px                 4      0.483559  1 C  py         
+     5      0.474246  1 C  pz                36      0.432295  4 H  py         
+
+ Vector   37  Occ=0.000000D+00  E= 2.522800D+00
+              MO Center=  6.5D-02, -2.2D-02, -2.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.813793  1 C  dyz               14      0.768267  1 C  dxx        
-     3      0.678121  1 C  px                41      0.563027  5 H  px         
-    38     -0.546069  5 H  s                 40     -0.522108  5 H  s          
-    11      0.440261  1 C  px                16     -0.410498  1 C  dxz        
-    15     -0.402858  1 C  dxy               19     -0.388205  1 C  dzz        
-
- Vector   38  Occ=0.000000D+00  E= 2.862577D+00
-              MO Center=  1.1D-04, -1.7D-04, -1.7D-04, r^2= 2.0D+00
+    18      0.814441  1 C  dyz               14      0.767917  1 C  dxx        
+     3      0.677813  1 C  px                41      0.562875  5 H  px         
+    38     -0.545754  5 H  s                 40     -0.521838  5 H  s          
+    11      0.440069  1 C  px                16     -0.410796  1 C  dxz        
+    15     -0.403264  1 C  dxy               19     -0.387978  1 C  dzz        
+
+ Vector   38  Occ=0.000000D+00  E= 2.862602D+00
+              MO Center=  7.3D-05, -1.1D-04, -1.2D-04, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      3.720838  1 C  s                 21     -2.005437  2 H  s          
-    27     -2.005448  3 H  s                 33     -2.004670  4 H  s          
-    39     -2.006038  5 H  s                  6      1.734237  1 C  s          
-    41      0.987502  5 H  px                24     -0.898762  2 H  py         
-    31     -0.898637  3 H  pz                36      0.657349  4 H  py         
-
- Vector   39  Occ=0.000000D+00  E= 3.217020D+00
-              MO Center= -1.5D-04,  2.7D-06, -5.5D-06, r^2= 1.2D+00
+    10      3.720953  1 C  s                 21     -2.005258  2 H  s          
+    27     -2.005270  3 H  s                 33     -2.004698  4 H  s          
+    39     -2.005857  5 H  s                  6      1.734340  1 C  s          
+    41      0.987423  5 H  px                24     -0.898703  2 H  py         
+    31     -0.898578  3 H  pz                36      0.657378  4 H  py         
+
+ Vector   39  Occ=0.000000D+00  E= 3.216977D+00
+              MO Center= -1.5D-04, -3.8D-06, -1.2D-05, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14     -1.922307  1 C  dxx               17     -1.922934  1 C  dyy        
-    19     -1.922984  1 C  dzz               10      1.853547  1 C  s          
-     6      1.081007  1 C  s                 41     -0.614188  5 H  px         
-    21      0.608419  2 H  s                 27      0.608454  3 H  s          
-    33      0.608455  4 H  s                 39      0.608162  5 H  s          
-
- Vector   40  Occ=0.000000D+00  E= 3.785982D+00
-              MO Center= -4.1D-02,  2.1D-02,  2.5D-02, r^2= 1.2D+00
+    14     -1.922351  1 C  dxx               17     -1.922930  1 C  dyy        
+    19     -1.922980  1 C  dzz               10      1.853230  1 C  s          
+     6      1.080889  1 C  s                 41     -0.614293  5 H  px         
+    21      0.608587  2 H  s                 27      0.608622  3 H  s          
+    33      0.608567  4 H  s                 39      0.608351  5 H  s          
+
+ Vector   40  Occ=0.000000D+00  E= 3.785994D+00
+              MO Center= -3.7D-02,  1.9D-02,  2.2D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.139445  1 C  py                 9      2.118960  1 C  pz         
-    18      1.845144  1 C  dyz                7      1.731209  1 C  px         
-    33     -1.175482  4 H  s                 21      1.043711  2 H  s          
-    27      1.029148  3 H  s                 15     -0.927190  1 C  dxy        
-    16     -0.915791  1 C  dxz               39     -0.898416  5 H  s          
-
- Vector   41  Occ=0.000000D+00  E= 3.787286D+00
-              MO Center=  7.9D-02,  5.3D-02,  1.7D-02, r^2= 1.2D+00
+     8      2.128656  1 C  py                 9      2.108284  1 C  pz         
+    18      1.835891  1 C  dyz                7      1.757397  1 C  px         
+    33     -1.163576  4 H  s                 21      1.044497  2 H  s          
+    27      1.030002  3 H  s                 15     -0.922566  1 C  dxy        
+    16     -0.911196  1 C  dxz               39     -0.912045  5 H  s          
+
+ Vector   41  Occ=0.000000D+00  E= 3.787299D+00
+              MO Center= -9.5D-02, -9.2D-02, -1.2D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      2.452573  1 C  px                 8     -2.422841  1 C  py         
-    39     -1.274810  5 H  s                 19     -1.150613  1 C  dzz        
-    41      1.145566  5 H  px                33      1.108243  4 H  s          
-    14      1.062920  1 C  dxx               15      1.044684  1 C  dxy        
-    27      0.941485  3 H  s                 18     -0.852763  1 C  dyz        
-
- Vector   42  Occ=0.000000D+00  E= 3.787295D+00
-              MO Center= -3.8D-02, -7.4D-02, -4.2D-02, r^2= 1.2D+00
+     8      2.744822  1 C  py                 9     -1.712901  1 C  pz         
+    27     -1.378279  3 H  s                 21      1.294195  2 H  s          
+     7     -1.270080  1 C  px                19      1.238950  1 C  dzz        
+    15     -1.185889  1 C  dxy               31     -1.171512  3 H  pz         
+    24      1.029458  2 H  py                 4     -0.916416  1 C  py         
+
+ Vector   42  Occ=0.000000D+00  E= 3.787311D+00
+              MO Center=  1.3D-01,  7.4D-02,  9.8D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      2.718154  1 C  pz                 7     -1.751018  1 C  px         
-     8     -1.275470  1 C  py                21     -1.249960  2 H  s          
-    17      1.241079  1 C  dyy               16     -1.173981  1 C  dxz        
-    27      1.144191  3 H  s                 24     -1.079938  2 H  py         
-     5     -0.907535  1 C  pz                39      0.909314  5 H  s          
+     7      2.716040  1 C  px                 9     -2.166974  1 C  pz         
+    39     -1.411030  5 H  s                 41      1.267908  5 H  px         
+    33      1.252582  4 H  s                 14      1.175876  1 C  dxx        
+    17     -1.034306  1 C  dyy               18     -0.979851  1 C  dyz        
+    16      0.935082  1 C  dxz                3     -0.906472  1 C  px         
 
- Vector   43  Occ=0.000000D+00  E= 2.645527D+01
+ Vector   43  Occ=0.000000D+00  E= 2.645529D+01
               MO Center= -1.8D-05, -8.3D-06, -1.2D-05, r^2= 1.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      2.569313  1 C  s                  1     -2.112251  1 C  s          
-     6     -1.072226  1 C  s                 10     -0.832780  1 C  s          
-    14      0.681914  1 C  dxx               17      0.681957  1 C  dyy        
-    19      0.681958  1 C  dzz               22      0.122997  2 H  s          
+     2      2.569312  1 C  s                  1     -2.112251  1 C  s          
+     6     -1.072224  1 C  s                 10     -0.832776  1 C  s          
+    14      0.681912  1 C  dxx               17      0.681955  1 C  dyy        
+    19      0.681957  1 C  dzz               22      0.122996  2 H  s          
     28      0.122998  3 H  s                 34      0.122978  4 H  s          
 
 
@@ -1205,24 +1227,22 @@ task dft property
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
 
-     1   1 0 0      0.001054      0.000527      0.000527      0.000000
-     1   0 1 0     -0.001180     -0.000590     -0.000590     -0.000000
-     1   0 0 1     -0.001176     -0.000588     -0.000588     -0.000000
+     1   1 0 0      0.000697      0.000348      0.000348      0.000000
+     1   0 1 0     -0.000796     -0.000398     -0.000398     -0.000000
+     1   0 0 1     -0.000792     -0.000396     -0.000396     -0.000000
 
-     2   2 0 0     -6.278361     -5.969942     -5.969942      5.661524
-     2   1 1 0     -0.000923      0.000693      0.000693     -0.002309
-     2   1 0 1     -0.000917      0.000695      0.000695     -0.002307
-     2   0 2 0     -6.277831     -5.971327     -5.971327      5.664822
-     2   0 1 1     -0.001486      0.000410      0.000410     -0.002306
-     2   0 0 2     -6.277784     -5.971354     -5.971354      5.664925
+     2   2 0 0     -6.277119     -5.969321     -5.969321      5.661524
+     2   1 1 0     -0.001085      0.000612      0.000612     -0.002309
+     2   1 0 1     -0.001078      0.000614      0.000614     -0.002307
+     2   0 2 0     -6.276441     -5.970631     -5.970631      5.664822
+     2   0 1 1     -0.001287      0.000509      0.000509     -0.002306
+     2   0 0 2     -6.276394     -5.970659     -5.970659      5.664925
 
 
           -----------------------------------------
           Chemical Shielding Tensors (GIAO, in ppm)
           -----------------------------------------
 
-    0 giaofock schwarz done =     100.00%
-    0 giaofock schwarz done =     100.00%
                                 NWChem CPHF Module
                                 ------------------
 
@@ -1241,19 +1261,6 @@ task dft property
  dielectric constant -eps-     =   3.90
  screen = (eps-1)/(eps    )    =   0.74359
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  2.000
-    2  1.000  1.300
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -1277,6 +1284,19 @@ task dft property
  molecular surface =     53.540 angstrom**2
  molecular volume  =     29.754 angstrom**3
  G(cav/disp)       =      1.128 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  2.000
+    2  1.000  1.300
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -1290,7 +1310,7 @@ task dft property
   max iterations   =       50
   max subspace     =       30
 
- SCF residual:    1.8415382764380905E-006
+ SCF residual:    2.1581063350750191E-006
 
 
 Iterative solution of linear equations
@@ -1299,165 +1319,165 @@ Iterative solution of linear equations
   Maximum subspace       30
         Iterations       50
        Convergence  1.0D-04
-        Start time     11.0
+        Start time      4.5
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      3    1.05D-01      12.1
-     2      6    2.56D-03      13.1
-     3      9    3.25D-05      14.2
+     1      3    1.22D-01       5.0
+     2      6    2.54D-03       5.5
+     3      9    3.26D-05       6.1
 
  Wrote CPHF data to ./ch4-scf-dft-prop.shieldcphf
 
  Calc. par tensor-> nonrel
       Atom:    1  C 
         Diamagnetic
-    248.6453     -0.0088     -0.0088
-     -0.0088    248.6602      0.0122
-     -0.0088      0.0122    248.6602
+    248.6980     -0.0069     -0.0069
+     -0.0069    248.7068      0.0073
+     -0.0069      0.0073    248.7068
 
         Paramagnetic
-    -57.2077      0.0069      0.0074
-      0.0069    -57.1741      0.0257
-      0.0074      0.0257    -57.1738
+    -57.1458      0.0066      0.0072
+      0.0066    -57.1144      0.0237
+      0.0072      0.0237    -57.1141
 
         Total Shielding Tensor
-    191.4376     -0.0020     -0.0014
-     -0.0020    191.4861      0.0379
-     -0.0014      0.0379    191.4864
+    191.5522     -0.0003      0.0003
+     -0.0003    191.5924      0.0310
+      0.0003      0.0310    191.5927
 
-           isotropic =     191.4700
-          anisotropy =       0.0813
+           isotropic =     191.5791
+          anisotropy =       0.0667
 
           Principal Components and Axis System
                  1           2           3
-              191.5242    191.4483    191.4375
+              191.6236    191.5615    191.5522
 
-      1        -0.0276     -0.0346      0.9990
-      2         0.7055      0.7073      0.0440
-      3         0.7082     -0.7060     -0.0049
+      1        -0.0001     -0.0408      0.9992
+      2         0.7055      0.7081      0.0289
+      3         0.7087     -0.7049     -0.0287
 
 
 
       Atom:    2  H 
         Diamagnetic
-     27.3446      3.8356     -1.0276
-      3.8356     36.4107     -2.8000
-     -1.0276     -2.8000     26.6894
+     27.3442      3.8395     -1.0285
+      3.8395     36.4174     -2.8035
+     -1.0285     -2.8035     26.6877
 
         Paramagnetic
-      2.4079     -1.1227      0.3018
-     -1.1227     -0.2386      0.8195
-      0.3018      0.8195      2.5986
+      2.4054     -1.1225      0.3014
+     -1.1225     -0.2416      0.8197
+      0.3014      0.8197      2.5966
 
         Total Shielding Tensor
-     29.7525      2.7128     -0.7257
-      2.7128     36.1721     -1.9805
-     -0.7257     -1.9805     29.2880
+     29.7496      2.7170     -0.7270
+      2.7170     36.1758     -1.9838
+     -0.7270     -1.9838     29.2843
 
-           isotropic =      31.7375
-          anisotropy =       8.9350
+           isotropic =      31.7366
+          anisotropy =       8.9466
 
           Principal Components and Axis System
                  1           2           3
-               37.6942     28.7601     28.7582
+               37.7010     28.7552     28.7535
 
-      1         0.3334      0.7719      0.5414
-      2         0.9108     -0.4119      0.0264
-      3        -0.2434     -0.4843      0.8404
+      1         0.3335      0.7917      0.5118
+      2         0.9108     -0.4108      0.0420
+      3        -0.2435     -0.4522      0.8581
 
 
 
       Atom:    3  H 
         Diamagnetic
-     27.3395     -1.0316      3.8280
-     -1.0316     26.6981     -2.8157
-      3.8280     -2.8157     36.4072
+     27.3391     -1.0325      3.8319
+     -1.0325     26.6964     -2.8192
+      3.8319     -2.8192     36.4138
 
         Paramagnetic
-      2.4095      0.3030     -1.1205
-      0.3030      2.5960      0.8242
-     -1.1205      0.8242     -0.2376
+      2.4069      0.3026     -1.1202
+      0.3026      2.5940      0.8243
+     -1.1202      0.8243     -0.2405
 
         Total Shielding Tensor
-     29.7490     -0.7286      2.7075
-     -0.7286     29.2941     -1.9916
-      2.7075     -1.9916     36.1696
+     29.7460     -0.7299      2.7117
+     -0.7299     29.2904     -1.9949
+      2.7117     -1.9949     36.1733
 
-           isotropic =      31.7376
-          anisotropy =       8.9351
+           isotropic =      31.7366
+          anisotropy =       8.9466
 
           Principal Components and Axis System
                  1           2           3
-               37.6943     28.7601     28.7582
+               37.7010     28.7552     28.7536
 
-      1         0.3328      0.7766      0.5349
-      2        -0.2448     -0.4766      0.8443
-      3         0.9107     -0.4119      0.0315
+      1         0.3329      0.7973      0.5035
+      2        -0.2449     -0.4426      0.8626
+      3         0.9106     -0.4105      0.0479
 
 
 
       Atom:    4  H 
         Diamagnetic
-     27.3474     -2.8003     -2.8034
-     -2.8003     31.5579      5.6128
-     -2.8034      5.6128     31.5704
+     27.3419     -2.8033     -2.8064
+     -2.8033     31.5560      5.6184
+     -2.8064      5.6184     31.5685
 
         Paramagnetic
-      2.4120      0.8200      0.8209
-      0.8200      1.1812     -1.6424
-      0.8209     -1.6424      1.1776
+      2.4090      0.8196      0.8205
+      0.8196      1.1789     -1.6418
+      0.8205     -1.6418      1.1753
 
         Total Shielding Tensor
-     29.7594     -1.9802     -1.9825
-     -1.9802     32.7391      3.9704
-     -1.9825      3.9704     32.7480
+     29.7508     -1.9837     -1.9859
+     -1.9837     32.7349      3.9766
+     -1.9859      3.9766     32.7438
 
-           isotropic =      31.7488
-          anisotropy =       8.9304
+           isotropic =      31.7432
+          anisotropy =       8.9447
 
           Principal Components and Axis System
                  1           2           3
-               37.7025     28.7731     28.7709
+               37.7063     28.7627     28.7605
 
       1        -0.3327      0.0052      0.9430
-      2         0.6665      0.7088      0.2312
+      2         0.6664      0.7088      0.2313
       3         0.6672     -0.7054      0.2393
 
 
 
       Atom:    5  H 
         Diamagnetic
-     38.5710     -0.0134     -0.0067
-     -0.0134     25.9448      0.0016
-     -0.0067      0.0016     25.9448
+     38.5814     -0.0128     -0.0061
+     -0.0128     25.9428      0.0009
+     -0.0061      0.0009     25.9428
 
         Paramagnetic
-     -0.8718      0.0040      0.0021
-      0.0040      2.8177     -0.0025
-      0.0021     -0.0025      2.8177
+     -0.8748      0.0039      0.0020
+      0.0039      2.8159     -0.0019
+      0.0020     -0.0019      2.8159
 
         Total Shielding Tensor
-     37.6992     -0.0094     -0.0046
-     -0.0094     28.7625     -0.0009
-     -0.0046     -0.0009     28.7625
+     37.7066     -0.0089     -0.0041
+     -0.0089     28.7587     -0.0010
+     -0.0041     -0.0010     28.7587
 
            isotropic =      31.7414
-          anisotropy =       8.9367
+          anisotropy =       8.9479
 
           Principal Components and Axis System
                  1           2           3
-               37.6992     28.7634     28.7617
+               37.7066     28.7597     28.7577
 
-      1         1.0000     -0.0004      0.0011
-      2        -0.0010     -0.7048      0.7094
-      3        -0.0005      0.7094      0.7048
+      1         1.0000     -0.0004      0.0010
+      2        -0.0010     -0.7050      0.7092
+      3        -0.0005      0.7092      0.7050
 
 
 
 
- Task  times  cpu:       13.3s     wall:       13.4s
+ Task  times  cpu:        6.0s     wall:        6.0s
 
 
                                 NWChem Input Module
@@ -1474,31 +1494,25 @@ Iterative solution of linear equations
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  738      738     6.88e+05 6615     2.86e+05  235        0     2961     
-number of processes/call -4.84e+12 -1.13e+14 2.35e+13 0.00e+00 0.00e+00
-bytes total:             8.48e+07 8.79e+06 7.03e+07 1.48e+04 0.00e+00 2.37e+04
-bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 798768 bytes
+calls:  770      770     1.63e+05 2566     6.69e+04  124        0      874     
+number of processes/call -5.57e+13 1.45e+14 9.29e+13 0.00e+00 0.00e+00
+bytes total:             2.35e+07 3.41e+06 1.70e+07 2.89e+03 0.00e+00 6.99e+03
+bytes remote:            1.57e+07 1.22e+06 1.21e+07 -1.19e+04 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 208872 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 114, address 0xea40fa8:
-	type of elements:		double precision
-	number of elements:		6291456
-	address of client space:	0xea41000
-	index for client space:		7929631
-	total number of bytes:		50331744
-MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         1	         0
-	maximum number of blocks	        30	        53
-	current total bytes		  50331744	         0
-	maximum total bytes		  56941568	  22511864
-	maximum total K-bytes		     56942	     22512
-	maximum total M-bytes		        57	        23
+	current number of blocks	         0	         0
+	maximum number of blocks	        29	        53
+	current total bytes		         0	         0
+	maximum total bytes		   3161744	  22511912
+	maximum total K-bytes		      3162	     22512
+	maximum total M-bytes		         4	        23
 
 
                                      CITATION
@@ -1506,33 +1520,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-    S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
-      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
             D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
         P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
       M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
 
- Total times  cpu:       14.3s     wall:       14.3s
+ Total times  cpu:        6.3s     wall:        6.3s
diff --git a/QA/tests/cosmo_cl/cosmo_cl.out b/QA/tests/cosmo_cl/cosmo_cl.out
index b5cbc133848..d837fde2a93 100644
--- a/QA/tests/cosmo_cl/cosmo_cl.out
+++ b/QA/tests/cosmo_cl/cosmo_cl.out
@@ -1,6 +1,5 @@
- argument  1 = cosmo_cl.nw
-All connections between all procs tested: SUCCESS
- 
+ argument  1 = ./cosmo_cl.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -25,26 +24,26 @@ task scf energy
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.5
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2013
+
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -60,20 +59,21 @@ task scf energy
            Job information
            ---------------
 
-    hostname        = arcen
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Thu Oct 16 12:15:21 2014
-
-    compiled        = Thu_Oct_16_12:14:56_2014
-    source          = /home/d3y133/nwchem-dev/nwchem-newest
-    nwchem branch   = Development
-    nwchem revision = 26300
-    ga revision     = 10506
-    input           = cosmo_cl.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 13:56:05 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_cl.nw
     prefix          = cosmo_cl_dat.
     data base       = ./cosmo_cl_dat.db
     status          = startup
-    nproc           =        1
+    nproc           =        4
     time left       =     -1s
 
 
@@ -81,8 +81,8 @@ task scf energy
            Memory information
            ------------------
 
-    heap     =   13107200 doubles =    100.0 Mbytes
-    stack    =   13107197 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
     total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
@@ -91,39 +91,39 @@ task scf energy
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
                                         Cl-
                                         ---
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
- 
- 
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 cl                  17.0000     0.00000000     0.00000000     0.00000000
- 
+
       Atomic Mass 
       ----------- 
- 
+
       cl                34.968850
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -132,14 +132,14 @@ task scf energy
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
             XYZ format geometry
             -------------------
      1
  geometry
  cl                    0.00000000     0.00000000     0.00000000
- 
+
                       Basis "ao basis" -> "" (cartesian)
                       -----
   cl (Chlorine)
@@ -152,40 +152,40 @@ task scf energy
   1 S  1.03080000E+03  0.117286
   1 S  3.39908000E+02  0.362949
   1 S  1.24538000E+02  0.584149
- 
+
   2 S  1.24538000E+02  0.134177
   2 S  4.95135000E+01  0.624250
   2 S  2.08056000E+01  0.291756
- 
+
   3 S  6.58346000E+00  1.000000
- 
+
   4 S  2.56468000E+00  1.000000
- 
+
   5 S  5.59763000E-01  1.000000
- 
+
   6 S  1.83273000E-01  1.000000
- 
+
   7 P  5.89776000E+02  0.002391
   7 P  1.39849000E+02  0.018504
   7 P  4.51413000E+01  0.081377
   7 P  1.68733000E+01  0.221552
   7 P  6.74110000E+00  0.772569
- 
+
   8 P  6.74110000E+00 -1.572244
   8 P  2.77152000E+00  0.992389
- 
+
   9 P  1.02387000E+00  1.000000
- 
+
  10 P  3.81368000E-01  1.000000
- 
+
  11 P  1.09437000E-01  1.000000
- 
+
  12 S  4.83000000E-02  1.000000
- 
+
  13 P  4.83000000E-02  1.000000
- 
+
  14 D  7.50000000E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -195,7 +195,7 @@ task scf energy
  cl                         6-311+g*                14       31   7s6p1d
 
 
- 
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -209,15 +209,6 @@ task scf energy
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 17.000  2.050
 
  solvent accessible surface
  --------------------------
@@ -225,24 +216,33 @@ task scf energy
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
      1    0.00000000    0.00000000    0.00000000     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
     1 (     32,     0 )       0
  number of -cosmo- surface points =       32
- molecular surface =      2.641 angstrom**2
- molecular volume  =      1.804 angstrom**3
- G(cav/disp)       =      0.873 kcal/mol
+ molecular surface =     52.810 angstrom**2
+ molecular volume  =     36.087 angstrom**3
+ G(cav/disp)       =      1.124 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
                                  NWChem SCF Module
                                  -----------------
- 
- 
+
+
                                         Cl-
- 
- 
+
+
 
   ao basis        = "ao basis"
   functions       =    31
@@ -265,16 +265,16 @@ task scf energy
 
 
 
- Forming initial guess at       0.0s
+ Forming initial guess at       0.1s
+
 
- 
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:        -459.47804774
 
  Renormalizing density from      17.00 to     18
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -283,7 +283,7 @@ task scf energy
  2-e energy   =     196.850554
  HOMO         =       0.093348
  LUMO         =       0.318290
- 
+
 
  Starting SCF solution at       0.1s
 
@@ -303,338 +303,89 @@ task scf energy
 
 
  Integral file          = ./cosmo_cl_dat.aoints.0
- Record size in doubles =    65536    No. of integs per rec  =    43688
- Max. records in memory =        5    Max. records in file   = ********
- No. of bits per label  =        8    No. of bits per value  =       64
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120111
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
 
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -459.2135288324  3.61D+00  1.08D+00      0.2
-                 2     -459.5306927631  5.67D-01  2.19D-01      0.2
+                 1     -459.2135288324  3.61D+00  1.13D+00      0.2
+                 2     -459.5306927631  5.67D-01  2.20D-01      0.2
                  3     -459.5630992276  2.26D-01  8.23D-02      0.2
                  4     -459.5656176851  7.83D-03  3.92D-03      0.2
-                 5     -459.5656216432  5.55D-05  2.28D-05      0.2
+                 5     -459.5656216432  5.55D-05  1.83D-05      0.2
      COSMO solvation phase
  Alternative 1
  -atmefc- energy =       4.332326036618
  -elcefc- energy =      -4.574395453711
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.004540857222
- -solnrg- energy =      -0.116493851324
- -allefc- energy =      -0.242069417092     -0.251151131537
- -ecos  - energy =       4.453360745164
+ -efcefc- energy =       0.126402176490
+ -lambda- energy =       0.005367467944
+ -solnrg- energy =      -0.115667240603
+ -allefc- energy =      -0.242069417092     -0.252804352980
+ -ecos  - energy =       4.458728213108
  Alternative 2
  -atmefc- energy =       4.332326036618
  -elcefc- energy =      -4.574395453711
  -allefc- energy =      -0.242069417092
  -solnrg- energy =      -0.121034708546
- -ecos  - energy =       4.453360745164
+ -ecos  - energy =       4.458728213108
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -459.6866563517  6.99D-02  3.92D-02      0.2
+                 1     -459.6812888838  6.99D-02  3.12D-02      0.2
  Alternative 1
  -atmefc- energy =       4.332326036618
  -elcefc- energy =      -4.576905762557
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003285702799
- -solnrg- energy =      -0.119004160170
- -allefc- energy =      -0.244579725938     -0.251151131537
- -ecos  - energy =       4.454615899587
+ -efcefc- energy =       0.126402176490
+ -lambda- energy =       0.004112313521
+ -solnrg- energy =      -0.118177549449
+ -allefc- energy =      -0.244579725938     -0.252804352980
+ -ecos  - energy =       4.458728213108
  Alternative 2
  -atmefc- energy =       4.332326036618
  -elcefc- energy =      -4.576905762557
  -allefc- energy =      -0.244579725938
  -solnrg- energy =      -0.122289862969
- -ecos  - energy =       4.454615899587
-                 2     -459.6868211860  2.80D-03  1.28D-03      0.2
+ -ecos  - energy =       4.458728213108
+                 2     -459.6827088725  2.80D-03  1.23D-03      0.3
  Alternative 1
  -atmefc- energy =       4.332326036618
  -elcefc- energy =      -4.576973557000
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003251805578
- -solnrg- energy =      -0.119071954613
- -allefc- energy =      -0.244647520382     -0.251151131537
- -ecos  - energy =       4.454649796809
+ -efcefc- energy =       0.126402176490
+ -lambda- energy =       0.004078416299
+ -solnrg- energy =      -0.118245343892
+ -allefc- energy =      -0.244647520382     -0.252804352980
+ -ecos  - energy =       4.458728213108
  Alternative 2
  -atmefc- energy =       4.332326036618
  -elcefc- energy =      -4.576973557000
  -allefc- energy =      -0.244647520382
  -solnrg- energy =      -0.122323760191
- -ecos  - energy =       4.454649796809
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576951007816
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003263080170
- -solnrg- energy =      -0.119049405429
- -allefc- energy =      -0.244624971198     -0.251151131537
- -ecos  - energy =       4.454638522217
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576951007816
- -allefc- energy =      -0.244624971198
- -solnrg- energy =      -0.122312485599
- -ecos  - energy =       4.454638522217
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576935947823
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003270610166
- -solnrg- energy =      -0.119034345437
- -allefc- energy =      -0.244609911205     -0.251151131537
- -ecos  - energy =       4.454630992221
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576935947823
- -allefc- energy =      -0.244609911205
- -solnrg- energy =      -0.122304955603
- -ecos  - energy =       4.454630992221
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576973619459
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003251774348
- -solnrg- energy =      -0.119072017072
- -allefc- energy =      -0.244647582841     -0.251151131537
- -ecos  - energy =       4.454649828039
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576973619459
- -allefc- energy =      -0.244647582841
- -solnrg- energy =      -0.122323791420
- -ecos  - energy =       4.454649828039
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576951049546
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003263059305
- -solnrg- energy =      -0.119049447159
- -allefc- energy =      -0.244625012928     -0.251151131537
- -ecos  - energy =       4.454638543082
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576951049546
- -allefc- energy =      -0.244625012928
- -solnrg- energy =      -0.122312506464
- -ecos  - energy =       4.454638543082
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576935975684
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003270596236
- -solnrg- energy =      -0.119034373297
- -allefc- energy =      -0.244609939065     -0.251151131537
- -ecos  - energy =       4.454631006151
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576935975684
- -allefc- energy =      -0.244609939065
- -solnrg- energy =      -0.122304969533
- -ecos  - energy =       4.454631006151
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576973619496
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003251774330
- -solnrg- energy =      -0.119072017109
- -allefc- energy =      -0.244647582877     -0.251151131537
- -ecos  - energy =       4.454649828057
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576973619496
- -allefc- energy =      -0.244647582877
- -solnrg- energy =      -0.122323791439
- -ecos  - energy =       4.454649828057
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576951049571
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003263059292
- -solnrg- energy =      -0.119049447184
- -allefc- energy =      -0.244625012952     -0.251151131537
- -ecos  - energy =       4.454638543094
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576951049571
- -allefc- energy =      -0.244625012952
- -solnrg- energy =      -0.122312506476
- -ecos  - energy =       4.454638543094
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576935975700
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003270596228
- -solnrg- energy =      -0.119034373313
- -allefc- energy =      -0.244609939082     -0.251151131537
- -ecos  - energy =       4.454631006159
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576935975700
- -allefc- energy =      -0.244609939082
- -solnrg- energy =      -0.122304969541
- -ecos  - energy =       4.454631006159
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576973619496
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003251774330
- -solnrg- energy =      -0.119072017109
- -allefc- energy =      -0.244647582877     -0.251151131537
- -ecos  - energy =       4.454649828057
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576973619496
- -allefc- energy =      -0.244647582877
- -solnrg- energy =      -0.122323791439
- -ecos  - energy =       4.454649828057
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576951049571
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003263059292
- -solnrg- energy =      -0.119049447184
- -allefc- energy =      -0.244625012952     -0.251151131537
- -ecos  - energy =       4.454638543094
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576951049571
- -allefc- energy =      -0.244625012952
- -solnrg- energy =      -0.122312506476
- -ecos  - energy =       4.454638543094
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576935975700
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003270596228
- -solnrg- energy =      -0.119034373313
- -allefc- energy =      -0.244609939082     -0.251151131537
- -ecos  - energy =       4.454631006159
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576935975700
- -allefc- energy =      -0.244609939082
- -solnrg- energy =      -0.122304969541
- -ecos  - energy =       4.454631006159
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576973619496
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003251774330
- -solnrg- energy =      -0.119072017109
- -allefc- energy =      -0.244647582877     -0.251151131537
- -ecos  - energy =       4.454649828057
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576973619496
- -allefc- energy =      -0.244647582877
- -solnrg- energy =      -0.122323791439
- -ecos  - energy =       4.454649828057
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576951049571
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003263059292
- -solnrg- energy =      -0.119049447184
- -allefc- energy =      -0.244625012952     -0.251151131537
- -ecos  - energy =       4.454638543094
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576951049571
- -allefc- energy =      -0.244625012952
- -solnrg- energy =      -0.122312506476
- -ecos  - energy =       4.454638543094
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576935975700
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003270596228
- -solnrg- energy =      -0.119034373313
- -allefc- energy =      -0.244609939082     -0.251151131537
- -ecos  - energy =       4.454631006159
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576935975700
- -allefc- energy =      -0.244609939082
- -solnrg- energy =      -0.122304969541
- -ecos  - energy =       4.454631006159
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576973619496
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003251774330
- -solnrg- energy =      -0.119072017109
- -allefc- energy =      -0.244647582877     -0.251151131537
- -ecos  - energy =       4.454649828057
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576973619496
- -allefc- energy =      -0.244647582877
- -solnrg- energy =      -0.122323791439
- -ecos  - energy =       4.454649828057
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576951049571
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003263059292
- -solnrg- energy =      -0.119049447184
- -allefc- energy =      -0.244625012952     -0.251151131537
- -ecos  - energy =       4.454638543094
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576951049571
- -allefc- energy =      -0.244625012952
- -solnrg- energy =      -0.122312506476
- -ecos  - energy =       4.454638543094
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576935975700
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003270596228
- -solnrg- energy =      -0.119034373313
- -allefc- energy =      -0.244609939082     -0.251151131537
- -ecos  - energy =       4.454631006159
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576935975700
- -allefc- energy =      -0.244609939082
- -solnrg- energy =      -0.122304969541
- -ecos  - energy =       4.454631006159
- Alternative 1
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576973619496
- -efcefc- energy =       0.125575565769
- -lambda- energy =       0.003251774330
- -solnrg- energy =      -0.119072017109
- -allefc- energy =      -0.244647582877     -0.251151131537
- -ecos  - energy =       4.454649828057
- Alternative 2
- -atmefc- energy =       4.332326036618
- -elcefc- energy =      -4.576973619496
- -allefc- energy =      -0.244647582877
- -solnrg- energy =      -0.122323791439
- -ecos  - energy =       4.454649828057
-                 3     -459.6867886708  1.23D-06  4.12D-07      0.5
+ -ecos  - energy =       4.458728213108
+                 3     -459.6827102857  3.03D-06  1.42D-06      0.3
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =      -459.5656216432
-                 sol phase energy =      -459.6867886708
- (electrostatic) solvation energy =         0.1211670276 (   76.03 kcal/mol)
+                 sol phase energy =      -459.6827102857
+ (electrostatic) solvation energy =         0.1170886426 (   73.47 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -459.686788670778
-      One-electron energy =   -645.955288718824
-      Two-electron energy =    181.813850219989
+         Total SCF energy =   -459.682710285727
+      One-electron energy =   -645.955275737318
+      Two-electron energy =    181.813837238484
  Nuclear repulsion energy =      0.000000000000
-             COSMO energy =      4.454649828057
+             COSMO energy =      4.458728213108
 
-        Time for solution =      0.4s
+        Time for solution =      0.2s
 
 
              Final eigenvalues
@@ -660,143 +411,153 @@ task scf energy
    17    0.9562
    18    1.2286
    19    1.2286
- 
+
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
- 
+
  Vector    2  Occ=2.000000D+00  E=-1.046620D+01
-              MO Center=  1.7D-17,  4.3D-17,  3.6D-17, r^2= 6.5D-02
+              MO Center=  3.9D-19, -2.4D-17,  4.8D-17, r^2= 6.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.598500  1 Cl s                  3      0.513984  1 Cl s          
      2     -0.331695  1 Cl s          
- 
- Vector    3  Occ=2.000000D+00  E=-7.933252D+00
-              MO Center= -4.0D-18,  8.2D-18, -5.5D-17, r^2= 5.7D-02
+
+ Vector    3  Occ=2.000000D+00  E=-7.933253D+00
+              MO Center=  2.4D-18,  1.5D-17, -6.5D-18, r^2= 5.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.229175  1 Cl pz                12      0.326754  1 Cl pz         
- 
- Vector    4  Occ=2.000000D+00  E=-7.933252D+00
-              MO Center= -3.6D-17, -7.8D-17, -8.0D-18, r^2= 5.7D-02
+     8      1.230821  1 Cl py                11      0.327191  1 Cl py         
+
+ Vector    4  Occ=2.000000D+00  E=-7.933253D+00
+              MO Center= -1.1D-17, -8.0D-18,  1.8D-17, r^2= 5.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.069214  1 Cl py                 7      0.606996  1 Cl px         
-    11      0.284231  1 Cl py                10      0.161359  1 Cl px         
- 
- Vector    5  Occ=2.000000D+00  E=-7.933252D+00
-              MO Center= -4.2D-18, -2.1D-18,  4.8D-18, r^2= 5.7D-02
+     9     -0.890313  1 Cl pz                 7      0.850036  1 Cl px         
+    12     -0.236674  1 Cl pz                10      0.225967  1 Cl px         
+
+ Vector    5  Occ=2.000000D+00  E=-7.933253D+00
+              MO Center= -3.7D-17,  4.0D-18, -3.4D-17, r^2= 5.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.070917  1 Cl px                 8     -0.606367  1 Cl py         
-    10      0.284684  1 Cl px                11     -0.161192  1 Cl py         
- 
- Vector    6  Occ=2.000000D+00  E=-9.757433D-01
-              MO Center= -9.8D-16, -2.1D-18,  7.3D-16, r^2= 8.5D-01
+     7      0.890365  1 Cl px                 9      0.849875  1 Cl pz         
+    10      0.236687  1 Cl px                12      0.225924  1 Cl pz         
+
+ Vector    6  Occ=2.000000D+00  E=-9.757438D-01
+              MO Center= -3.7D-17,  4.4D-16, -6.6D-16, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.583905  1 Cl s                  5      0.580248  1 Cl s          
      4     -0.395070  1 Cl s                  3     -0.210150  1 Cl s          
- 
- Vector    7  Occ=2.000000D+00  E=-3.937675D-01
-              MO Center=  1.8D-15,  2.4D-16, -2.3D-15, r^2= 1.4D+00
+
+ Vector    7  Occ=2.000000D+00  E=-3.937679D-01
+              MO Center=  2.0D-15, -9.5D-16,  2.2D-16, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.393793  1 Cl pz                16      0.370821  1 Cl px         
-    21     -0.305100  1 Cl pz                19      0.287302  1 Cl px         
-     9      0.231404  1 Cl pz                 7     -0.217905  1 Cl px         
-    15     -0.165794  1 Cl pz                13      0.156123  1 Cl px         
- 
- Vector    8  Occ=2.000000D+00  E=-3.937675D-01
-              MO Center= -2.6D-15,  3.5D-15, -1.8D-15, r^2= 1.4D+00
+    16      0.481127  1 Cl px                19      0.372763  1 Cl px         
+     7     -0.282724  1 Cl px                17     -0.249464  1 Cl py         
+    13      0.202564  1 Cl px                20     -0.193278  1 Cl py         
+
+ Vector    8  Occ=2.000000D+00  E=-3.937679D-01
+              MO Center=  7.5D-16,  2.1D-15,  3.6D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.389484  1 Cl py                20      0.301761  1 Cl py         
-    16     -0.294953  1 Cl px                18     -0.235950  1 Cl pz         
-     8     -0.228872  1 Cl py                19     -0.228521  1 Cl px         
-    21     -0.182807  1 Cl pz                 7      0.173323  1 Cl px         
-    14      0.163980  1 Cl py         
- 
- Vector    9  Occ=2.000000D+00  E=-3.937675D-01
-              MO Center=  2.8D-15,  4.6D-15,  3.5D-15, r^2= 1.4D+00
+    18      0.471134  1 Cl pz                21      0.365021  1 Cl pz         
+     9     -0.276852  1 Cl pz                17      0.248272  1 Cl py         
+    15      0.198356  1 Cl pz                20      0.192354  1 Cl py         
+
+ Vector    9  Occ=2.000000D+00  E=-3.937679D-01
+              MO Center= -4.0D-15, -7.5D-15,  4.7D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.375345  1 Cl py                20      0.290807  1 Cl py         
-    18      0.289174  1 Cl pz                16      0.264314  1 Cl px         
-    21      0.224044  1 Cl pz                 8     -0.220563  1 Cl py         
-    19      0.204783  1 Cl px                 9     -0.169927  1 Cl pz         
-    14      0.158027  1 Cl py                 7     -0.155318  1 Cl px         
- 
- Vector   10  Occ=0.000000D+00  E= 1.103640D-01
-              MO Center= -1.1D-14,  4.1D-14,  1.9D-15, r^2= 6.8D+00
+    17      0.412911  1 Cl py                20      0.319912  1 Cl py         
+    18     -0.267859  1 Cl pz                 8     -0.242638  1 Cl py         
+    16      0.228304  1 Cl px                21     -0.207529  1 Cl pz         
+    19      0.176883  1 Cl px                14      0.173843  1 Cl py         
+     9      0.157401  1 Cl pz         
+
+ Vector   10  Occ=0.000000D+00  E= 1.103639D-01
+              MO Center=  1.2D-14,  5.9D-14, -7.8D-14, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.498176  1 Cl s                  6     -1.086340  1 Cl s          
+    22      1.498176  1 Cl s                  6     -1.086339  1 Cl s          
      4      0.180813  1 Cl s                  5     -0.161322  1 Cl s          
- 
+
  Vector   11  Occ=0.000000D+00  E= 1.276027D-01
-              MO Center=  1.2D-14, -5.1D-16,  2.5D-16, r^2= 1.0D+01
+              MO Center=  1.5D-14, -1.8D-14, -3.5D-15, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.564647  1 Cl px                19     -0.895585  1 Cl px         
- 
+    24      1.209288  1 Cl py                23     -0.964094  1 Cl px         
+    20     -0.692182  1 Cl py                19      0.551836  1 Cl px         
+    25      0.243801  1 Cl pz         
+
  Vector   12  Occ=0.000000D+00  E= 1.276027D-01
-              MO Center= -3.8D-16, -2.2D-14, -2.3D-14, r^2= 1.0D+01
+              MO Center= -3.8D-14, -4.2D-14,  5.8D-14, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.140131  1 Cl pz                24      1.072895  1 Cl py         
-    21     -0.652597  1 Cl pz                20     -0.614112  1 Cl py         
- 
+    25      1.118365  1 Cl pz                24     -0.811988  1 Cl py         
+    23     -0.735684  1 Cl px                21     -0.640138  1 Cl pz         
+    20      0.464772  1 Cl py                19      0.421096  1 Cl px         
+
  Vector   13  Occ=0.000000D+00  E= 1.276027D-01
-              MO Center= -1.0D-15, -2.3D-14,  2.1D-14, r^2= 1.0D+01
+              MO Center=  1.5D-14,  8.8D-15,  1.6D-14, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.139126  1 Cl py                25     -1.072757  1 Cl pz         
-    20     -0.652022  1 Cl py                21      0.614033  1 Cl pz         
- 
- Vector   14  Occ=0.000000D+00  E= 6.248448D-01
-              MO Center= -2.7D-16,  8.9D-17, -1.1D-17, r^2= 4.7D+00
+    25      1.068230  1 Cl pz                23      0.990245  1 Cl px         
+    21     -0.611442  1 Cl pz                24      0.574101  1 Cl py         
+    19     -0.566804  1 Cl px                20     -0.328609  1 Cl py         
+
+ Vector   14  Occ=0.000000D+00  E= 6.248446D-01
+              MO Center= -5.9D-16,  3.1D-16,  2.8D-16, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      2.176478  1 Cl px                16     -1.198279  1 Cl px         
-    23     -1.157264  1 Cl px                 7      0.204983  1 Cl px         
- 
- Vector   15  Occ=0.000000D+00  E= 6.248448D-01
-              MO Center= -9.2D-17, -8.9D-17,  2.6D-16, r^2= 4.7D+00
+    20      1.840620  1 Cl py                19     -1.110088  1 Cl px         
+    17     -1.013369  1 Cl py                24     -0.978683  1 Cl py         
+    16      0.611169  1 Cl px                23      0.590249  1 Cl px         
+    21     -0.359536  1 Cl pz                18      0.197946  1 Cl pz         
+    25      0.191170  1 Cl pz                 8      0.173351  1 Cl py         
+
+ Vector   15  Occ=0.000000D+00  E= 6.248446D-01
+              MO Center= -2.3D-15,  5.5D-16,  7.5D-16, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.176449  1 Cl pz                18     -1.198263  1 Cl pz         
-    25     -1.157248  1 Cl pz                 9      0.204980  1 Cl pz         
- 
- Vector   16  Occ=0.000000D+00  E= 6.248448D-01
-              MO Center= -7.4D-17, -1.2D-15,  6.5D-17, r^2= 4.7D+00
+    19      1.761146  1 Cl px                20      1.166723  1 Cl py         
+    16     -0.969614  1 Cl px                23     -0.936426  1 Cl px         
+    17     -0.642349  1 Cl py                24     -0.620363  1 Cl py         
+    21      0.535321  1 Cl pz                18     -0.294725  1 Cl pz         
+    25     -0.284637  1 Cl pz                 7      0.165866  1 Cl px         
+
+ Vector   16  Occ=0.000000D+00  E= 6.248446D-01
+              MO Center= -2.2D-15,  2.6D-17, -5.9D-15, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      2.178729  1 Cl py                17     -1.199518  1 Cl py         
-    24     -1.158461  1 Cl py                 8      0.205195  1 Cl py         
- 
- Vector   17  Occ=0.000000D+00  E= 9.562193D-01
-              MO Center= -2.5D-16, -3.2D-15, -3.0D-16, r^2= 2.8D+00
+    21      2.081733  1 Cl pz                18     -1.146116  1 Cl pz         
+    25     -1.106886  1 Cl pz                19     -0.644604  1 Cl px         
+    16      0.354892  1 Cl px                23      0.342745  1 Cl px         
+     9      0.196060  1 Cl pz         
+
+ Vector   17  Occ=0.000000D+00  E= 9.562190D-01
+              MO Center= -1.0D-15, -1.6D-15,  2.2D-16, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.918089  1 Cl s                  5     -1.208981  1 Cl s          
-    22     -0.917549  1 Cl s                 26     -0.555553  1 Cl dxx        
+     6      2.918089  1 Cl s                  5     -1.208982  1 Cl s          
+    22     -0.917550  1 Cl s                 26     -0.555553  1 Cl dxx        
     29     -0.555553  1 Cl dyy               31     -0.555553  1 Cl dzz        
      3      0.259392  1 Cl s          
- 
- Vector   18  Occ=0.000000D+00  E= 1.228620D+00
-              MO Center=  3.3D-16,  3.6D-17, -1.1D-18, r^2= 6.5D-01
+
+ Vector   18  Occ=0.000000D+00  E= 1.228630D+00
+              MO Center=  8.4D-17,  2.5D-16, -3.6D-16, r^2= 6.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -0.885446  1 Cl dyy               26      0.845201  1 Cl dxx        
- 
- Vector   19  Occ=0.000000D+00  E= 1.228620D+00
-              MO Center=  1.0D-16,  6.7D-17,  9.9D-17, r^2= 6.5D-01
+    29      0.976247  1 Cl dyy               31     -0.675758  1 Cl dzz        
+    26     -0.300489  1 Cl dxx        
+
+ Vector   19  Occ=0.000000D+00  E= 1.228630D+00
+              MO Center=  4.2D-15, -5.7D-16,  5.1D-15, r^2= 6.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.999190  1 Cl dzz               26     -0.534448  1 Cl dxx        
-    29     -0.464742  1 Cl dyy        
- 
+    26      0.953785  1 Cl dxx               31     -0.737124  1 Cl dzz        
+    29     -0.216661  1 Cl dyy        
+
 
  center of mass
  --------------
@@ -807,43 +568,43 @@ task scf energy
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
- 
+
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
     1 Cl  17    18.00   0.78  1.19  0.91  1.07  0.93  1.06  7.41 -1.49  1.01  3.03  2.05  0.03 -0.00  0.04
- 
+
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
- 
+
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     17.000000
- 
-     1   1 0 0     -0.000000      0.000000      0.000000
-     1   0 1 0     -0.000000      0.000000      0.000000
+
+     1   1 0 0      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000
      1   0 0 1     -0.000000      0.000000      0.000000
- 
-     2   2 0 0    -12.367524      0.000000      0.000000
-     2   1 1 0     -0.000000      0.000000      0.000000
+
+     2   2 0 0    -12.367535      0.000000      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000
      2   1 0 1     -0.000000      0.000000      0.000000
-     2   0 2 0    -12.367524      0.000000      0.000000
+     2   0 2 0    -12.367535      0.000000      0.000000
      2   0 1 1     -0.000000      0.000000      0.000000
-     2   0 0 2    -12.367524      0.000000      0.000000
- 
+     2   0 0 2    -12.367535      0.000000      0.000000
 
- Parallel integral file used       1 records with       0 large values
+
+ Parallel integral file used       4 records with       0 large values
+
+
+ Task  times  cpu:        0.3s     wall:        0.3s
 
 
- Task  times  cpu:        0.5s     wall:        0.5s
- 
- 
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -854,12 +615,12 @@ task scf energy
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  562      562     8216     2715     3970        0        0       54     
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total:             5.64e+06 3.68e+06 9.85e+05 0.00e+00 0.00e+00 4.32e+02
-bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 107208 bytes
- 
+calls:  367      367     2191     1299     2154        0        0      138     
+number of processes/call 1.49e+13 -6.85e+15 1.82e+13 0.00e+00 0.00e+00
+bytes total:             3.31e+06 2.00e+06 5.44e+05 0.00e+00 0.00e+00 1.10e+03
+bytes remote:            6.70e+04 5.04e+04 3.20e+04 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 85776 bytes
+
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -868,44 +629,64 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        21	        23
+	maximum number of blocks	        21	        25
 	current total bytes		         0	         0
-	maximum total bytes		   2639512	  22509896
-	maximum total K-bytes		      2640	     22510
-	maximum total M-bytes		         3	        23
- 
- 
+	maximum total bytes		   1590968	  22509864
+	maximum total K-bytes		      1591	     22510
+	maximum total M-bytes		         2	        23
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-        S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov,
-    F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-         P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein,
-    D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        0.5s     wall:        0.6s
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        0.3s     wall:        0.3s
diff --git a/QA/tests/cosmo_h2cco2/cosmo_h2cco2.out b/QA/tests/cosmo_h2cco2/cosmo_h2cco2.out
index 68efd781ec6..ac83f3c4a94 100644
--- a/QA/tests/cosmo_h2cco2/cosmo_h2cco2.out
+++ b/QA/tests/cosmo_h2cco2/cosmo_h2cco2.out
@@ -1,4 +1,4 @@
- argument  1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/cosmo_h2cco2/cosmo_h2cco2.nw
+ argument  1 = ./cosmo_h2cco2.nw
 
 
 
@@ -38,15 +38,15 @@ task scf gradient
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2018
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -71,21 +71,21 @@ task scf gradient
            Job information
            ---------------
 
-    hostname        = durian
-    program         = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem
-    date            = Tue Sep 24 11:54:21 2019
-
-    compiled        = Tue_Sep_24_11:39:16_2019
-    source          = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem
-    nwchem branch   = Development
-    nwchem revision = 379ec34c
-    ga revision     = 5.7.0
-    use scalapack   = T
-    input           = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/cosmo_h2cco2/cosmo_h2cco2.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 13:55:49 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_h2cco2.nw
     prefix          = cosmo_h2cco2_dat.
     data base       = ./cosmo_h2cco2_dat.db
     status          = startup
-    nproc           =        2
+    nproc           =        4
     time left       =     -1s
 
 
@@ -93,8 +93,8 @@ task scf gradient
            Memory information
            ------------------
 
-    heap     =   13107200 doubles =    100.0 Mbytes
-    stack    =   13107197 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
     total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
@@ -325,20 +325,6 @@ task scf gradient
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  8.000  1.720
-    3  6.000  2.000
-    4  6.000  2.000
-    5  1.000  1.300
-    6  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -364,6 +350,20 @@ task scf gradient
  molecular surface =     92.777 angstrom**2
  molecular volume  =     54.990 angstrom**3
  G(cav/disp)       =      1.324 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  8.000  1.720
+    3  6.000  2.000
+    4  6.000  2.000
+    5  1.000  1.300
+    6  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -415,7 +415,7 @@ task scf gradient
  LUMO         =       0.673766
 
 
- Starting SCF solution at       0.2s
+ Starting SCF solution at       0.1s
 
 
 
@@ -429,375 +429,372 @@ task scf gradient
 
      COSMO gas phase
 
+ Integral file          = ./cosmo_h2cco2_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     20        Max. records in file   = 120117
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 7.892D+04 #integrals = 1.126D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     4  moved=     5  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -226.0515713257  2.21D+00  4.92D-01      0.4
-                 2     -226.3173333982  3.15D-01  8.00D-02      0.8
-                 3     -226.3270106231  2.64D-02  7.75D-03      1.4
-                 4     -226.3270935743  2.45D-04  6.76D-05      2.3
-                 5     -226.3270935806  8.12D-06  2.62D-06      3.1
+                 1     -226.0515730619  2.21D+00  4.92D-01      0.3
+                 2     -226.3173351503  3.15D-01  8.00D-02      0.4
+                 3     -226.3270123923  2.64D-02  7.75D-03      0.5
+                 4     -226.3270953312  2.45D-04  6.76D-05      0.5
+                 5     -226.3270953374  8.13D-06  2.62D-06      0.6
      COSMO solvation phase
  Alternative 1
- -atmefc- energy =      12.506288523725
- -elcefc- energy =     -13.335770284031
- -efcefc- energy =       0.413450508021
- -lambda- energy =      -0.001290372132
- -solnrg- energy =      -0.416031252286
- -allefc- energy =      -0.829481760307     -0.826901016042
- -ecos  - energy =      12.921029403878
+ -atmefc- energy =      12.442454817242
+ -elcefc- energy =     -13.270878585363
+ -efcefc- energy =       0.417594683235
+ -lambda- energy =       0.003382799174
+ -solnrg- energy =      -0.410829084886
+ -allefc- energy =      -0.828423768121     -0.835189366469
+ -ecos  - energy =      12.860049500476
  Alternative 2
- -atmefc- energy =      12.506288523725
- -elcefc- energy =     -13.335770284031
- -allefc- energy =      -0.829481760307
- -solnrg- energy =      -0.414740880153
- -ecos  - energy =      12.921029403878
+ -atmefc- energy =      12.442454817242
+ -elcefc- energy =     -13.270878585363
+ -allefc- energy =      -0.828423768121
+ -solnrg- energy =      -0.414211884060
+ -ecos  - energy =      12.860049500476
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -226.7418344607  1.54D-01  7.13D-02      3.4
- Alternative 1
- -atmefc- energy =      12.595215911137
- -elcefc- energy =     -13.441909906479
- -efcefc- energy =       0.421689191253
- -lambda- energy =      -0.001657806418
- -solnrg- energy =      -0.425004804089
- -allefc- energy =      -0.846693995342     -0.843378382506
- -ecos  - energy =      13.018562908808
- Alternative 2
- -atmefc- energy =      12.595215911137
- -elcefc- energy =     -13.441909906479
- -allefc- energy =      -0.846693995342
- -solnrg- energy =      -0.423346997671
- -ecos  - energy =      13.018562908808
-                 2     -226.7464117036  3.47D-02  1.84D-02      4.2
+                 1     -226.7379244223  1.48D-01  6.96D-02      0.7
  Alternative 1
- -atmefc- energy =      12.613483211237
- -elcefc- energy =     -13.464482751994
- -efcefc- energy =       0.423780331220
- -lambda- energy =      -0.001719439159
- -solnrg- energy =      -0.427219209538
- -allefc- energy =      -0.850999540757     -0.847560662439
- -ecos  - energy =      13.038982981616
+ -atmefc- energy =      12.521429870380
+ -elcefc- energy =     -13.365894434267
+ -efcefc- energy =       0.425249974216
+ -lambda- energy =       0.003017692273
+ -solnrg- energy =      -0.419214589671
+ -allefc- energy =      -0.844464563887     -0.850499948432
+ -ecos  - energy =      12.946679844596
  Alternative 2
- -atmefc- energy =      12.613483211237
- -elcefc- energy =     -13.464482751994
- -allefc- energy =      -0.850999540757
- -solnrg- energy =      -0.425499770379
- -ecos  - energy =      13.038982981616
-                 3     -226.7466048861  8.33D-03  4.60D-03      5.3
+ -atmefc- energy =      12.521429870380
+ -elcefc- energy =     -13.365894434267
+ -allefc- energy =      -0.844464563887
+ -solnrg- energy =      -0.422232281943
+ -ecos  - energy =      12.946679844596
+                 2     -226.7425462717  3.26D-02  1.78D-02      0.7
  Alternative 1
- -atmefc- energy =      12.617528257387
- -elcefc- energy =     -13.469555697270
- -efcefc- energy =       0.424281862019
- -lambda- energy =      -0.001731857922
- -solnrg- energy =      -0.427745577864
- -allefc- energy =      -0.852027439883     -0.848563724039
- -ecos  - energy =      13.043541977328
+ -atmefc- energy =      12.537549838482
+ -elcefc- energy =     -13.385926968464
+ -efcefc- energy =       0.427138693165
+ -lambda- energy =       0.002950128174
+ -solnrg- energy =      -0.421238436817
+ -allefc- energy =      -0.848377129982     -0.854277386330
+ -ecos  - energy =      12.964688531647
  Alternative 2
- -atmefc- energy =      12.617528257387
- -elcefc- energy =     -13.469555697270
- -allefc- energy =      -0.852027439883
- -solnrg- energy =      -0.426013719942
- -ecos  - energy =      13.043541977328
-                 4     -226.7466066485  2.01D-03  1.10D-03      6.5
+ -atmefc- energy =      12.537549838482
+ -elcefc- energy =     -13.385926968464
+ -allefc- energy =      -0.848377129982
+ -solnrg- energy =      -0.424188564991
+ -ecos  - energy =      12.964688531647
+                 3     -226.7427752511  7.65D-03  4.27D-03      0.9
  Alternative 1
- -atmefc- energy =      12.618482400639
- -elcefc- energy =     -13.470756790028
- -efcefc- energy =       0.424402461296
- -lambda- energy =      -0.001734733398
- -solnrg- energy =      -0.427871928093
- -allefc- energy =      -0.852274389389     -0.848804922593
- -ecos  - energy =      13.044619595333
+ -atmefc- energy =      12.541008544906
+ -elcefc- energy =     -13.390289028558
+ -efcefc- energy =       0.427576042824
+ -lambda- energy =       0.002935800998
+ -solnrg- energy =      -0.421704440828
+ -allefc- energy =      -0.849280483653     -0.855152085648
+ -ecos  - energy =      12.968584587730
  Alternative 2
- -atmefc- energy =      12.618482400639
- -elcefc- energy =     -13.470756790028
- -allefc- energy =      -0.852274389389
- -solnrg- energy =      -0.426137194695
- -ecos  - energy =      13.044619595333
-                 5     -226.7466045900  4.85D-04  2.67D-04      7.8
+ -atmefc- energy =      12.541008544906
+ -elcefc- energy =     -13.390289028558
+ -allefc- energy =      -0.849280483653
+ -solnrg- energy =      -0.424640241826
+ -ecos  - energy =      12.968584587730
+                 4     -226.7427871991  1.79D-03  9.92D-04      1.0
  Alternative 1
- -atmefc- energy =      12.618710675443
- -elcefc- energy =     -13.471044424307
- -efcefc- energy =       0.424431457314
- -lambda- energy =      -0.001735417118
- -solnrg- energy =      -0.427902291550
- -allefc- energy =      -0.852333748864     -0.848862914627
- -ecos  - energy =      13.044877549875
+ -atmefc- energy =      12.541801541050
+ -elcefc- energy =     -13.391292369855
+ -efcefc- energy =       0.427677924314
+ -lambda- energy =       0.002932509912
+ -solnrg- energy =      -0.421812904491
+ -allefc- energy =      -0.849490828805     -0.855355848629
+ -ecos  - energy =      12.969479465364
  Alternative 2
- -atmefc- energy =      12.618710675443
- -elcefc- energy =     -13.471044424307
- -allefc- energy =      -0.852333748864
- -solnrg- energy =      -0.426166874432
- -ecos  - energy =      13.044877549875
-                 6     -226.7466039537  1.17D-04  6.57D-05      8.9
+ -atmefc- energy =      12.541801541050
+ -elcefc- energy =     -13.391292369855
+ -allefc- energy =      -0.849490828805
+ -solnrg- energy =      -0.424745414403
+ -ecos  - energy =      12.969479465364
+                 5     -226.7427878457  4.19D-04  2.32D-04      1.1
  Alternative 1
- -atmefc- energy =      12.618764429035
- -elcefc- energy =     -13.471112360447
- -efcefc- energy =       0.424438389352
- -lambda- energy =      -0.001735576354
- -solnrg- energy =      -0.427909542061
- -allefc- energy =      -0.852347931413     -0.848876778704
- -ecos  - energy =      13.044938394741
+ -atmefc- energy =      12.541985717540
+ -elcefc- energy =     -13.391525553928
+ -efcefc- energy =       0.427701664807
+ -lambda- energy =       0.002931746613
+ -solnrg- energy =      -0.421838171581
+ -allefc- energy =      -0.849539836388     -0.855403329614
+ -ecos  - energy =      12.969687382347
  Alternative 2
- -atmefc- energy =      12.618764429035
- -elcefc- energy =     -13.471112360447
- -allefc- energy =      -0.852347931413
- -solnrg- energy =      -0.426173965706
- -ecos  - energy =      13.044938394741
-                 7     -226.7466037972  2.86D-05  1.73D-05      9.7
+ -atmefc- energy =      12.541985717540
+ -elcefc- energy =     -13.391525553928
+ -allefc- energy =      -0.849539836388
+ -solnrg- energy =      -0.424769918194
+ -ecos  - energy =      12.969687382347
+                 6     -226.7427878809  9.81D-05  5.55D-05      1.2
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =      -226.3270935806
-                 sol phase energy =      -226.7466037972
- (electrostatic) solvation energy =         0.4195102166 (  263.25 kcal/mol)
+                 gas phase energy =      -226.3270953374
+                 sol phase energy =      -226.7427878809
+ (electrostatic) solvation energy =         0.4156925435 (  260.85 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -226.746603797195
-      One-electron energy =   -545.917192196115
-      Two-electron energy =    202.752391848768
+         Total SCF energy =   -226.742787880883
+      One-electron energy =   -545.805521595247
+      Two-electron energy =    202.719788176604
  Nuclear repulsion energy =    103.373258155412
-             COSMO energy =     13.044938394741
+             COSMO energy =     12.969687382347
 
-        Time for solution =      9.5s
+        Time for solution =      1.1s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1  -20.3980
-    2  -20.3980
-    3  -11.2405
-    4  -11.1052
-    5   -1.2340
-    6   -1.1226
-    7   -0.9042
-    8   -0.6283
-    9   -0.5381
-   10   -0.5244
-   11   -0.4676
-   12   -0.4368
-   13   -0.3492
-   14   -0.3230
-   15   -0.3022
-   16   -0.2341
-   17    0.3334
-   18    0.3400
-   19    0.3657
-   20    0.5341
-   21    0.5505
-   22    0.5805
-   23    0.8359
-   24    0.8842
-   25    0.9182
-   26    0.9301
+    1  -20.3967
+    2  -20.3967
+    3  -11.2391
+    4  -11.1034
+    5   -1.2323
+    6   -1.1212
+    7   -0.9023
+    8   -0.6272
+    9   -0.5367
+   10   -0.5232
+   11   -0.4652
+   12   -0.4359
+   13   -0.3479
+   14   -0.3218
+   15   -0.3010
+   16   -0.2324
+   17    0.3337
+   18    0.3425
+   19    0.3660
+   20    0.5359
+   21    0.5528
+   22    0.5823
+   23    0.8399
+   24    0.8864
+   25    0.9212
+   26    0.9320
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    5  Occ=2.000000D+00  E=-1.234007D+00
-              MO Center= -5.7D-17, -2.5D-13, -5.2D-01, r^2= 1.3D+00
+ Vector    5  Occ=2.000000D+00  E=-1.232250D+00
+              MO Center= -5.4D-17,  2.2D-12, -5.2D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.291436  1 O  s                 21      0.291436  2 O  s          
-     2      0.286331  1 O  s                 17      0.286331  2 O  s          
-    32      0.226364  3 C  s          
+     6      0.292697  1 O  s                 21      0.292697  2 O  s          
+     2      0.286421  1 O  s                 17      0.286421  2 O  s          
+    32      0.226541  3 C  s          
 
- Vector    6  Occ=2.000000D+00  E=-1.122640D+00
-              MO Center= -4.4D-17,  1.6D-13, -6.1D-01, r^2= 1.6D+00
+ Vector    6  Occ=2.000000D+00  E=-1.121246D+00
+              MO Center= -1.5D-17, -2.1D-12, -6.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.386289  1 O  s                 21     -0.386289  2 O  s          
-     2      0.329924  1 O  s                 17     -0.329924  2 O  s          
-    34     -0.190137  3 C  py                 1     -0.155209  1 O  s          
-    16      0.155209  2 O  s          
+     6      0.386529  1 O  s                 21     -0.386529  2 O  s          
+     2      0.329927  1 O  s                 17     -0.329927  2 O  s          
+    34     -0.190017  3 C  py                 1     -0.155231  1 O  s          
+    16      0.155231  2 O  s          
 
- Vector    7  Occ=2.000000D+00  E=-9.041614D-01
-              MO Center= -8.3D-17,  2.5D-14,  8.7D-01, r^2= 1.4D+00
+ Vector    7  Occ=2.000000D+00  E=-9.023220D-01
+              MO Center= -1.0D-16,  7.4D-14,  8.7D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.319705  4 C  s                 51      0.303469  4 C  s          
-    35      0.231628  3 C  pz                32      0.183522  3 C  s          
-    46     -0.179740  4 C  s                  6     -0.152222  1 O  s          
-    21     -0.152222  2 O  s          
+    47      0.319971  4 C  s                 51      0.303639  4 C  s          
+    35      0.231416  3 C  pz                32      0.183919  3 C  s          
+    46     -0.179799  4 C  s                  6     -0.151221  1 O  s          
+    21     -0.151221  2 O  s          
 
- Vector    8  Occ=2.000000D+00  E=-6.283348D-01
-              MO Center= -2.6D-16, -1.8D-13,  6.5D-01, r^2= 2.8D+00
+ Vector    8  Occ=2.000000D+00  E=-6.272471D-01
+              MO Center= -1.3D-16,  4.9D-13,  6.5D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50     -0.279616  4 C  pz                32      0.273313  3 C  s          
-     6     -0.207099  1 O  s                 21     -0.207099  2 O  s          
-    36      0.192391  3 C  s                 51     -0.166182  4 C  s          
+    50     -0.279408  4 C  pz                32      0.274053  3 C  s          
+     6     -0.206125  1 O  s                 21     -0.206125  2 O  s          
+    36      0.187068  3 C  s                 51     -0.162660  4 C  s          
 
- Vector    9  Occ=2.000000D+00  E=-5.380534D-01
-              MO Center= -8.2D-17,  2.1D-12,  7.8D-01, r^2= 2.6D+00
+ Vector    9  Occ=2.000000D+00  E=-5.367135D-01
+              MO Center= -4.7D-17,  5.0D-12,  7.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.333786  4 C  py                34      0.217401  3 C  py         
-    61     -0.183077  5 H  s                 63      0.183077  6 H  s          
-    53      0.177281  4 C  py                 5     -0.168929  1 O  pz         
-    20      0.168929  2 O  pz                62     -0.152938  5 H  s          
-    64      0.152938  6 H  s          
-
- Vector   10  Occ=2.000000D+00  E=-5.244296D-01
-              MO Center=  3.3D-17, -2.1D-12, -3.7D-02, r^2= 2.5D+00
+    49      0.333225  4 C  py                34      0.217457  3 C  py         
+    61     -0.183142  5 H  s                 63      0.183142  6 H  s          
+    53      0.176191  4 C  py                 5     -0.169010  1 O  pz         
+    20      0.169010  2 O  pz                62     -0.154420  5 H  s          
+    64      0.154420  6 H  s          
+
+ Vector   10  Occ=2.000000D+00  E=-5.232120D-01
+              MO Center=  3.5D-16, -4.4D-12, -3.5D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.341290  3 C  pz                 4     -0.290204  1 O  py         
-    19      0.290204  2 O  py                50     -0.249591  4 C  pz         
-     8     -0.215360  1 O  py                23      0.215360  2 O  py         
-     6      0.176696  1 O  s                 21      0.176696  2 O  s          
-    54     -0.158056  4 C  pz         
-
- Vector   11  Occ=2.000000D+00  E=-4.676226D-01
-              MO Center= -1.6D-16, -2.2D-13, -3.0D-01, r^2= 1.8D+00
+    35      0.341653  3 C  pz                 4     -0.290095  1 O  py         
+    19      0.290095  2 O  py                50     -0.249772  4 C  pz         
+     8     -0.216177  1 O  py                23      0.216177  2 O  py         
+     6      0.175251  1 O  s                 21      0.175251  2 O  s          
+    54     -0.160487  4 C  pz         
+
+ Vector   11  Occ=2.000000D+00  E=-4.651802D-01
+              MO Center=  2.1D-16,  1.2D-12, -3.1D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.309869  1 O  px                18      0.309869  2 O  px         
-    33      0.285397  3 C  px                 7      0.239631  1 O  px         
-    22      0.239631  2 O  px                37      0.191783  3 C  px         
-    48      0.155593  4 C  px         
+     3      0.310975  1 O  px                18      0.310975  2 O  px         
+    33      0.285001  3 C  px                 7      0.241696  1 O  px         
+    22      0.241696  2 O  px                37      0.187400  3 C  px         
+    48      0.155254  4 C  px         
 
- Vector   12  Occ=2.000000D+00  E=-4.368325D-01
-              MO Center=  1.2D-17,  7.8D-14,  1.4D-01, r^2= 3.0D+00
+ Vector   12  Occ=2.000000D+00  E=-4.358528D-01
+              MO Center=  8.2D-17, -4.6D-13,  1.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.286117  3 C  py                49     -0.235499  4 C  py         
-     5     -0.222990  1 O  pz                20      0.222990  2 O  pz         
-     4     -0.208703  1 O  py                19     -0.208703  2 O  py         
-    62      0.195601  5 H  s                 64     -0.195601  6 H  s          
-     9     -0.179733  1 O  pz                24      0.179733  2 O  pz         
-
- Vector   13  Occ=2.000000D+00  E=-3.492370D-01
-              MO Center= -6.1D-17, -5.1D-13, -5.6D-01, r^2= 2.1D+00
+    34      0.285748  3 C  py                49     -0.235284  4 C  py         
+     5     -0.222644  1 O  pz                20      0.222644  2 O  pz         
+     4     -0.208822  1 O  py                19     -0.208822  2 O  py         
+    62      0.197489  5 H  s                 64     -0.197489  6 H  s          
+     9     -0.179843  1 O  pz                24      0.179843  2 O  pz         
+
+ Vector   13  Occ=2.000000D+00  E=-3.478679D-01
+              MO Center= -1.4D-16,  1.6D-12, -5.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.386449  1 O  pz                20      0.386449  2 O  pz         
-     9      0.343667  1 O  pz                24      0.343667  2 O  pz         
-    51     -0.261045  4 C  s                 50      0.185143  4 C  pz         
-    35     -0.174533  3 C  pz         
+     5      0.386453  1 O  pz                20      0.386453  2 O  pz         
+     9      0.343946  1 O  pz                24      0.343946  2 O  pz         
+    51     -0.258736  4 C  s                 50      0.184682  4 C  pz         
+    35     -0.174032  3 C  pz         
 
- Vector   14  Occ=2.000000D+00  E=-3.229703D-01
-              MO Center=  2.8D-16, -1.9D-15, -7.3D-01, r^2= 1.9D+00
+ Vector   14  Occ=2.000000D+00  E=-3.218077D-01
+              MO Center=  1.6D-16, -4.9D-13, -7.3D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.427613  1 O  px                18     -0.427613  2 O  px         
-     7      0.395479  1 O  px                22     -0.395479  2 O  px         
+     3      0.427581  1 O  px                18     -0.427581  2 O  px         
+     7      0.395542  1 O  px                22     -0.395542  2 O  px         
 
- Vector   15  Occ=2.000000D+00  E=-3.021601D-01
-              MO Center= -1.6D-17,  4.0D-13, -6.7D-01, r^2= 2.0D+00
+ Vector   15  Occ=2.000000D+00  E=-3.010204D-01
+              MO Center=  1.4D-16, -3.4D-12, -6.7D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.349894  1 O  py                19      0.349894  2 O  py         
-     8      0.322942  1 O  py                23      0.322942  2 O  py         
-     5     -0.282619  1 O  pz                20      0.282619  2 O  pz         
-     9     -0.230046  1 O  pz                24      0.230046  2 O  pz         
+     4      0.349523  1 O  py                19      0.349523  2 O  py         
+     8      0.322828  1 O  py                23      0.322828  2 O  py         
+     5     -0.282826  1 O  pz                20      0.282826  2 O  pz         
+     9     -0.230521  1 O  pz                24      0.230521  2 O  pz         
 
- Vector   16  Occ=2.000000D+00  E=-2.341088D-01
-              MO Center=  2.5D-16,  2.5D-13,  7.5D-01, r^2= 2.2D+00
+ Vector   16  Occ=2.000000D+00  E=-2.323625D-01
+              MO Center=  3.1D-17, -6.7D-13,  7.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.501467  4 C  px                48      0.424002  4 C  px         
-     3     -0.225222  1 O  px                18     -0.225222  2 O  px         
-     7     -0.223432  1 O  px                22     -0.223432  2 O  px         
+    52      0.503190  4 C  px                48      0.425281  4 C  px         
+     3     -0.224022  1 O  px                18     -0.224022  2 O  px         
+     7     -0.221597  1 O  px                22     -0.221597  2 O  px         
 
- Vector   17  Occ=0.000000D+00  E= 3.333742D-01
-              MO Center= -5.6D-17, -5.8D-12,  1.9D+00, r^2= 3.3D+00
+ Vector   17  Occ=0.000000D+00  E= 3.337121D-01
+              MO Center= -2.8D-16,  3.5D-12,  1.9D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      1.965785  4 C  s                 62     -1.570436  5 H  s          
-    64     -1.570436  6 H  s                 54      0.949223  4 C  pz         
-    39      0.216122  3 C  pz                50      0.195780  4 C  pz         
+    51      1.973620  4 C  s                 62     -1.570980  5 H  s          
+    64     -1.570980  6 H  s                 54      0.945774  4 C  pz         
+    39      0.210198  3 C  pz                50      0.196266  4 C  pz         
 
- Vector   18  Occ=0.000000D+00  E= 3.399617D-01
-              MO Center= -1.5D-16, -1.4D-14,  2.8D-01, r^2= 2.2D+00
+ Vector   18  Occ=0.000000D+00  E= 3.424527D-01
+              MO Center= -2.3D-16,  1.6D-14,  2.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.905236  3 C  px                52     -0.682338  4 C  px         
-    33      0.484714  3 C  px                 7     -0.358792  1 O  px         
-    22     -0.358792  2 O  px                 3     -0.210430  1 O  px         
-    18     -0.210430  2 O  px                48     -0.192909  4 C  px         
+    37      0.902698  3 C  px                52     -0.681456  4 C  px         
+    33      0.487861  3 C  px                 7     -0.358134  1 O  px         
+    22     -0.358134  2 O  px                 3     -0.209818  1 O  px         
+    18     -0.209818  2 O  px                48     -0.190314  4 C  px         
 
- Vector   19  Occ=0.000000D+00  E= 3.656729D-01
-              MO Center=  6.3D-18,  5.7D-12,  1.9D+00, r^2= 3.4D+00
+ Vector   19  Occ=0.000000D+00  E= 3.660195D-01
+              MO Center= -3.2D-17, -2.6D-12,  1.9D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.917298  4 C  py                62      1.914015  5 H  s          
-    64     -1.914015  6 H  s                 38     -0.507526  3 C  py         
-    49      0.314807  4 C  py                 6     -0.216724  1 O  s          
-    21      0.216724  2 O  s          
+    53      1.922691  4 C  py                62      1.917091  5 H  s          
+    64     -1.917091  6 H  s                 38     -0.514584  3 C  py         
+    49      0.314898  4 C  py                 6     -0.220881  1 O  s          
+    21      0.220881  2 O  s          
 
- Vector   20  Occ=0.000000D+00  E= 5.341206D-01
-              MO Center=  1.8D-15, -1.1D-12,  6.1D-01, r^2= 3.4D+00
+ Vector   20  Occ=0.000000D+00  E= 5.359429D-01
+              MO Center= -1.7D-16,  3.3D-13,  8.3D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      4.494225  3 C  s                 54      2.035490  4 C  pz         
-    51     -1.736032  4 C  s                  6     -1.037971  1 O  s          
-    21     -1.037971  2 O  s                  8     -0.619583  1 O  py         
-    23      0.619583  2 O  py                 9     -0.377450  1 O  pz         
-    24     -0.377450  2 O  pz                39      0.304294  3 C  pz         
-
- Vector   21  Occ=0.000000D+00  E= 5.505236D-01
-              MO Center= -6.4D-17,  1.2D-12,  5.8D-01, r^2= 4.1D+00
+    36      4.587889  3 C  s                 54      2.280746  4 C  pz         
+    51     -2.076772  4 C  s                  6     -0.906347  1 O  s          
+    21     -0.906347  2 O  s                 39      0.648105  3 C  pz         
+     8     -0.540063  1 O  py                23      0.540063  2 O  py         
+     9     -0.379273  1 O  pz                24     -0.379273  2 O  pz         
+
+ Vector   21  Occ=0.000000D+00  E= 5.527940D-01
+              MO Center=  8.3D-16,  2.0D-12,  3.6D-01, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51     -3.504498  4 C  s                 39      3.392584  3 C  pz         
-    54      2.523392  4 C  pz                36      1.257820  3 C  s          
-     6      1.183240  1 O  s                 21      1.183240  2 O  s          
-     8      0.742670  1 O  py                23     -0.742670  2 O  py         
-    35      0.296818  3 C  pz                32      0.250941  3 C  s          
-
- Vector   22  Occ=0.000000D+00  E= 5.805341D-01
-              MO Center=  3.7D-17,  2.8D-13,  3.1D-01, r^2= 3.4D+00
+    39      3.340549  3 C  pz                51     -3.303639  4 C  s          
+    54      2.308162  4 C  pz                 6      1.275416  1 O  s          
+    21      1.275416  2 O  s                 36      0.808236  3 C  s          
+     8      0.801133  1 O  py                23     -0.801133  2 O  py         
+    35      0.297324  3 C  pz                32      0.247387  3 C  s          
+
+ Vector   22  Occ=0.000000D+00  E= 5.822953D-01
+              MO Center=  1.4D-16, -2.2D-12,  3.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      2.871642  3 C  py                 6      1.543316  1 O  s          
-    21     -1.543316  2 O  s                 53     -1.550589  4 C  py         
-    62     -0.985165  5 H  s                 64      0.985165  6 H  s          
-     9      0.699065  1 O  pz                24     -0.699065  2 O  pz         
-     8      0.474106  1 O  py                23      0.474106  2 O  py         
-
- Vector   23  Occ=0.000000D+00  E= 8.359131D-01
-              MO Center=  6.3D-15,  4.2D-18,  7.4D-01, r^2= 2.2D+00
+    38      2.866316  3 C  py                 6      1.539689  1 O  s          
+    21     -1.539689  2 O  s                 53     -1.546672  4 C  py         
+    62     -0.981698  5 H  s                 64      0.981698  6 H  s          
+     9      0.698696  1 O  pz                24     -0.698696  2 O  pz         
+     8      0.474586  1 O  py                23      0.474586  2 O  py         
+
+ Vector   23  Occ=0.000000D+00  E= 8.398675D-01
+              MO Center= -3.5D-15,  2.7D-14,  7.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48     -0.810346  4 C  px                37      0.752486  3 C  px         
-    33     -0.653822  3 C  px                52      0.603270  4 C  px         
+    48      0.821884  4 C  px                37     -0.731696  3 C  px         
+    33      0.638930  3 C  px                52     -0.620592  4 C  px         
 
- Vector   24  Occ=0.000000D+00  E= 8.841879D-01
-              MO Center= -5.3D-15,  5.8D-14, -1.9D-01, r^2= 2.4D+00
+ Vector   24  Occ=0.000000D+00  E= 8.864036D-01
+              MO Center= -8.3D-16,  9.8D-13, -1.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.720068  3 C  pz                51     -1.566986  4 C  s          
-    32      0.900145  3 C  s                 36     -0.709825  3 C  s          
-     6      0.601879  1 O  s                 21      0.601879  2 O  s          
-    35     -0.576992  3 C  pz                50      0.287423  4 C  pz         
-    61      0.243391  5 H  s                 63      0.243391  6 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 9.181953D-01
-              MO Center=  1.1D-16,  1.3D-12,  6.6D-01, r^2= 2.5D+00
+    39      1.699918  3 C  pz                51     -1.587361  4 C  s          
+    32      0.909169  3 C  s                 36     -0.715362  3 C  s          
+     6      0.595848  1 O  s                 21      0.595848  2 O  s          
+    35     -0.567530  3 C  pz                50      0.285349  4 C  pz         
+    61      0.250569  5 H  s                 63      0.250569  6 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 9.212351D-01
+              MO Center= -2.2D-16,  2.7D-12,  6.5D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      2.072751  3 C  pz                36      1.103317  3 C  s          
-    47     -0.780893  4 C  s                 54      0.662449  4 C  pz         
-    32     -0.599471  3 C  s                  6      0.379821  1 O  s          
-    21      0.379821  2 O  s                 35     -0.378929  3 C  pz         
-    61     -0.352733  5 H  s                 63     -0.352733  6 H  s          
-
- Vector   26  Occ=0.000000D+00  E= 9.300987D-01
-              MO Center=  6.0D-17, -1.3D-12,  1.0D-01, r^2= 1.9D+00
+    39      2.080295  3 C  pz                36      1.062128  3 C  s          
+    47     -0.778708  4 C  s                 54      0.647937  4 C  pz         
+    32     -0.579037  3 C  s                 35     -0.392153  3 C  pz         
+     6      0.389555  1 O  s                 21      0.389555  2 O  s          
+    61     -0.352212  5 H  s                 63     -0.352212  6 H  s          
+
+ Vector   26  Occ=0.000000D+00  E= 9.319632D-01
+              MO Center= -3.7D-17, -3.4D-12,  1.0D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    38      1.229749  3 C  py                34     -1.013366  3 C  py         
-    53      0.452520  4 C  py                62      0.426212  5 H  s          
-    64     -0.426212  6 H  s                  6      0.397394  1 O  s          
-    21     -0.397394  2 O  s                 44     -0.238779  3 C  dyz        
-     4     -0.218881  1 O  py                19     -0.218881  2 O  py         
+    38      1.230931  3 C  py                34     -1.012812  3 C  py         
+    53      0.451446  4 C  py                62      0.424679  5 H  s          
+    64     -0.424679  6 H  s                  6      0.396826  1 O  s          
+    21     -0.396826  2 O  s                 44     -0.238633  3 C  dyz        
+     4     -0.219155  1 O  py                19     -0.219155  2 O  py         
 
 
  center of mass
@@ -815,10 +812,10 @@ task scf gradient
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 O    8     9.04   2.00  0.86  2.84  1.04  2.30  0.01
-    2 O    8     9.04   2.00  0.86  2.84  1.04  2.30  0.01
-    3 C    6     5.29   2.00  0.68  1.76  0.31  0.43  0.11
-    4 C    6     6.77   2.00  0.61  2.08  0.60  1.44  0.05
+    1 O    8     9.05   2.00  0.86  2.84  1.04  2.30  0.01
+    2 O    8     9.05   2.00  0.86  2.84  1.04  2.30  0.01
+    3 C    6     5.27   2.00  0.68  1.76  0.30  0.41  0.11
+    4 C    6     6.77   2.00  0.61  2.08  0.59  1.44  0.05
     5 H    1     0.93   0.53  0.40
     6 H    1     0.93   0.53  0.40
 
@@ -829,16 +826,19 @@ task scf gradient
      -   - - -        -----         ----         -------
      0   0 0 0     -2.000000      0.000000     30.000000
 
-     1   1 0 0      0.000000      0.000000      0.000000
+     1   1 0 0     -0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000
-     1   0 0 1      1.369186      0.000000      0.000000
+     1   0 0 1      1.352448      0.000000      0.000000
 
-     2   2 0 0    -20.846093      0.000000      0.000000
+     2   2 0 0    -20.833469      0.000000      0.000000
      2   1 1 0      0.000000      0.000000      0.000000
      2   1 0 1     -0.000000      0.000000      0.000000
-     2   0 2 0    -28.882946      0.000000     77.702320
+     2   0 2 0    -28.948152      0.000000     77.702320
      2   0 1 1      0.000000      0.000000      0.000000
-     2   0 0 2    -27.405497      0.000000     96.029660
+     2   0 0 2    -27.516809      0.000000     96.029660
+
+
+ Parallel integral file used      28 records with       0 large values
 
                               NWChem Gradients Module
                               -----------------------
@@ -856,60 +856,60 @@ nuclear repulsion gradient
      0.000000    -1.616633    -1.559655
 
 weighted density gradient  
-    -0.000000     0.276251     0.214580
-     0.000000    -0.276251     0.214580
-    -0.000000    -0.000000    -0.143626
-    -0.000000     0.000000    -0.140224
-    -0.000000     0.145019    -0.072655
-     0.000000    -0.145019    -0.072655
+     0.000000     0.278145     0.215657
+    -0.000000    -0.278145     0.215657
+    -0.000000     0.000000    -0.143368
+     0.000000     0.000000    -0.143716
+    -0.000000     0.144237    -0.072115
+     0.000000    -0.144237    -0.072115
 
 kinetic energy gradient  
-     0.000000   -23.940125   -15.582156
-    -0.000000    23.940125   -15.582156
-    -0.000000     0.000000     5.582376
-     0.000000    -0.000000    18.592502
-     0.000000    -4.195749     3.494718
-     0.000000     4.195749     3.494718
+    -0.000000   -23.986633   -15.607775
+     0.000000    23.986633   -15.607775
+     0.000000    -0.000000     5.579223
+    -0.000000    -0.000000    18.657442
+    -0.000000    -4.184799     3.489442
+     0.000000     4.184799     3.489442
 
 2-electron gradient  
-    -0.000000    12.809416     8.681724
-     0.000000   -12.809416     8.681724
-     0.000000    -0.000000    -3.481961
-    -0.000000     0.000000   -10.088601
-    -0.000000     2.496258    -1.896443
-    -0.000000    -2.496258    -1.896443
+     0.000000    12.854374     8.705886
+    -0.000000   -12.854374     8.705886
+    -0.000000     0.000000    -3.478352
+     0.000000    -0.000000   -10.149996
+     0.000000     2.485801    -1.891712
+    -0.000000    -2.485801    -1.891712
 
 nuclear-cosmo charge gradient  
-     0.000000     0.496506     0.307085
-    -0.000000    -0.496506     0.307085
-    -0.000000    -0.000000    -0.121282
-     0.000000     0.000000    -0.404314
-    -0.000000     0.026318    -0.044287
-     0.000000    -0.026318    -0.044287
+    -0.000000     0.500826     0.296763
+    -0.000000    -0.500826     0.296763
+     0.000000    -0.000000    -0.105704
+    -0.000000     0.000000    -0.407160
+     0.000000     0.024883    -0.040330
+     0.000000    -0.024883    -0.040330
 
 electron-cosmo charge gradient  
-     0.000000    -0.587395    -0.376774
-    -0.000000     0.587395    -0.376774
-    -0.000000     0.000000     0.155719
-     0.000000    -0.000000     0.448838
-     0.000000    -0.086297     0.074496
-     0.000000     0.086297     0.074496
+     0.000000    -0.591864    -0.371674
+     0.000000     0.591864    -0.371674
+    -0.000000    -0.000000     0.146384
+     0.000000     0.000000     0.456055
+    -0.000000    -0.084702     0.070454
+     0.000000     0.084702     0.070454
 
 cosmo charge-cosmo charge gradient  
-     0.000000     0.013850     0.006538
-    -0.000000    -0.013850     0.006538
-    -0.000000    -0.000000    -0.001778
-     0.000000    -0.000000    -0.009721
-    -0.000000     0.000475    -0.000788
-     0.000000    -0.000475    -0.000788
+    -0.000000     0.016774     0.007802
+    -0.000000    -0.016774     0.007802
+     0.000000    -0.000000    -0.001334
+    -0.000000    -0.000000    -0.012689
+     0.000000     0.000578    -0.000790
+     0.000000    -0.000578    -0.000790
 
 total RHF gradient
-    -0.000000    -0.032493    -0.036291
-     0.000000     0.032493    -0.036291
-    -0.000000     0.000000     0.136031
-    -0.000000    -0.000000    -0.054218
-     0.000000     0.002657    -0.004615
-    -0.000000    -0.002657    -0.004615
+     0.000000    -0.029373    -0.040629
+    -0.000000     0.029373    -0.040629
+     0.000000     0.000000     0.143432
+    -0.000000    -0.000000    -0.052761
+    -0.000000     0.002631    -0.004706
+    -0.000000    -0.002631    -0.004706
 
 
 
@@ -917,22 +917,22 @@ total RHF gradient
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o       0.000000  -2.114790  -1.410936   -0.000000  -0.032493  -0.036291
-   2 o       0.000000   2.114790  -1.410936    0.000000   0.032493  -0.036291
-   3 c       0.000000   0.000000   0.032212   -0.000000   0.000000   0.136031
-   4 c       0.000000   0.000000   2.543256   -0.000000  -0.000000  -0.054218
-   5 h       0.000000  -1.752848   3.561086    0.000000   0.002657  -0.004615
-   6 h       0.000000   1.752848   3.561086   -0.000000  -0.002657  -0.004615
+   1 o       0.000000  -2.114790  -1.410936    0.000000  -0.029373  -0.040629
+   2 o       0.000000   2.114790  -1.410936   -0.000000   0.029373  -0.040629
+   3 c       0.000000   0.000000   0.032212    0.000000   0.000000   0.143432
+   4 c       0.000000   0.000000   2.543256   -0.000000  -0.000000  -0.052761
+   5 h       0.000000  -1.752848   3.561086   -0.000000   0.002631  -0.004706
+   6 h       0.000000   1.752848   3.561086   -0.000000  -0.002631  -0.004706
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.13   |       0.76   |
+                 |  CPU   |       0.01   |       0.38   |
                  ----------------------------------------
-                 |  WALL  |       0.13   |       0.77   |
+                 |  WALL  |       0.01   |       0.38   |
                  ----------------------------------------
 
- Task  times  cpu:       10.6s     wall:       10.7s
+ Task  times  cpu:        1.7s     wall:        1.7s
 
 
                                 NWChem Input Module
@@ -949,11 +949,11 @@ total RHF gradient
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  818      818     2.02e+04 3036     4325        0        0     3647     
-number of processes/call 2.08e+14 2.03e+13 -1.77e+15 0.00e+00 0.00e+00
-bytes total:             2.24e+07 1.05e+07 4.58e+06 0.00e+00 0.00e+00 2.92e+04
-bytes remote:            5.41e+06 3.62e+05 6.75e+05 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 353280 bytes
+calls:  715      715     1.15e+04 2111     3936        0        0      235     
+number of processes/call -7.93e+14 1.32e+14 1.49e+13 0.00e+00 0.00e+00
+bytes total:             1.65e+07 5.66e+06 4.17e+06 0.00e+00 0.00e+00 1.88e+03
+bytes remote:            8.23e+06 1.13e+06 2.07e+06 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 166648 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@@ -963,11 +963,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        20	        31
+	maximum number of blocks	        21	        31
 	current total bytes		         0	         0
-	maximum total bytes		     80104	  32895944
-	maximum total K-bytes		        81	     32896
-	maximum total M-bytes		         1	        33
+	maximum total bytes		  10512840	  32895976
+	maximum total K-bytes		     10513	     32896
+	maximum total M-bytes		        11	        33
 
 
                                      CITATION
@@ -975,33 +975,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-    S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
-      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
             D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
         P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
       M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
 
- Total times  cpu:       10.6s     wall:       10.7s
+ Total times  cpu:        1.7s     wall:        1.7s
diff --git a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out
index 6c051bbadf8..96b4602978a 100644
--- a/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out
+++ b/QA/tests/cosmo_h2cco2mg/cosmo_h2cco2mg.out
@@ -1,6 +1,5 @@
- argument  1 = cosmo_h2cco2mg.nw
-All connections between all procs tested: SUCCESS
- 
+ argument  1 = ./cosmo_h2cco2mg.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -36,26 +35,26 @@ task scf gradient
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.5
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2013
+
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -71,20 +70,21 @@ task scf gradient
            Job information
            ---------------
 
-    hostname        = arcen
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Thu Oct 16 13:08:01 2014
-
-    compiled        = Thu_Oct_16_12:14:56_2014
-    source          = /home/d3y133/nwchem-dev/nwchem-newest
-    nwchem branch   = Development
-    nwchem revision = 26300
-    ga revision     = 10506
-    input           = cosmo_h2cco2mg.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 13:57:23 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_h2cco2mg.nw
     prefix          = cosmo_h2cco2mg_dat.
     data base       = ./cosmo_h2cco2mg_dat.db
     status          = startup
-    nproc           =        1
+    nproc           =        4
     time left       =     -1s
 
 
@@ -102,35 +102,37 @@ task scf gradient
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
  Turning off AUTOSYM since
  SYMMETRY directive was detected!
- 
+
 
           ------
           auto-z
           ------
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 mg                  12.0000     0.00000000     0.00000000    -1.56993190
@@ -140,15 +142,15 @@ task scf gradient
     5 c                    6.0000     0.00000000     0.00000000     1.97380608
     6 h                    1.0000     0.00000000    -0.92756722     2.51241846
     7 h                    1.0000     0.00000000     0.92756722     2.51241846
- 
+
       Atomic Mass 
       ----------- 
- 
+
       mg                23.985040
       o                 15.994910
       c                 12.000000
       h                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)     189.8004546191
 
@@ -157,14 +159,14 @@ task scf gradient
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       1.83264
@@ -199,15 +201,15 @@ task scf gradient
    30 Torsion                  2     4     1     3         180.00000
    31 Torsion                  2     4     5     6           0.00000
    32 Torsion                  2     4     5     7         180.00000
-   33 Torsion                  3     1     2     4           0.00000
+   33 Torsion                  3     1     2     4          -0.00000
    34 Torsion                  3     1     5     6         180.00000
    35 Torsion                  3     1     5     7           0.00000
    36 Torsion                  3     4     5     6         180.00000
    37 Torsion                  3     4     5     7           0.00000
    38 Torsion                  1     4     6     5         180.00000
    39 Torsion                  1     4     7     5         180.00000
- 
- 
+
+
             XYZ format geometry
             -------------------
      7
@@ -219,7 +221,7 @@ task scf gradient
  c                     0.00000000     0.00000000     1.97380608
  h                     0.00000000    -0.92756722     2.51241846
  h                     0.00000000     0.92756722     2.51241846
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -285,35 +287,35 @@ task scf gradient
   1 S  1.12807000E+02  0.249191
   1 S  3.59997000E+01  0.487928
   1 S  1.21828000E+01  0.319662
- 
+
   2 S  1.89180000E+02 -0.003237
   2 S  4.52119000E+01 -0.041008
   2 S  1.43563000E+01 -0.112600
   2 S  5.13886000E+00  0.148633
   2 S  1.90652000E+00  0.616497
   2 S  7.05887000E-01  0.364829
- 
+
   3 P  1.89180000E+02  0.004928
   3 P  4.52119000E+01  0.034989
   3 P  1.43563000E+01  0.140725
   3 P  5.13886000E+00  0.333642
   3 P  1.90652000E+00  0.444940
   3 P  7.05887000E-01  0.269254
- 
+
   4 S  9.29340000E-01 -0.212290
   4 S  2.69035000E-01 -0.107985
   4 S  1.17379000E-01  1.175840
- 
+
   5 P  9.29340000E-01 -0.022419
   5 P  2.69035000E-01  0.192270
   5 P  1.17379000E-01  0.846181
- 
+
   6 S  4.21061000E-02  1.000000
- 
+
   7 P  4.21061000E-02  1.000000
- 
+
   8 D  1.75000000E-01  1.000000
- 
+
   o (Oxygen)
   ----------
             Exponent  Coefficients 
@@ -324,21 +326,21 @@ task scf gradient
   1 S  5.29645000E+01  0.232714
   1 S  1.68975700E+01  0.470193
   1 S  5.79963530E+00  0.358521
- 
+
   2 S  1.55396160E+01 -0.110778
   2 S  3.59993360E+00 -0.148026
   2 S  1.01376180E+00  1.130767
- 
+
   3 P  1.55396160E+01  0.070874
   3 P  3.59993360E+00  0.339753
   3 P  1.01376180E+00  0.727159
- 
+
   4 S  2.70005800E-01  1.000000
- 
+
   5 P  2.70005800E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   c (Carbon)
   ----------
             Exponent  Coefficients 
@@ -349,21 +351,21 @@ task scf gradient
   1 S  2.92101550E+01  0.232184
   1 S  9.28666300E+00  0.467941
   1 S  3.16392700E+00  0.362312
- 
+
   2 S  7.86827240E+00 -0.119332
   2 S  1.88128850E+00 -0.160854
   2 S  5.44249300E-01  1.143456
- 
+
   3 P  7.86827240E+00  0.068999
   3 P  1.88128850E+00  0.316424
   3 P  5.44249300E-01  0.744308
- 
+
   4 S  1.68714400E-01  1.000000
- 
+
   5 P  1.68714400E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   h (Hydrogen)
   ------------
             Exponent  Coefficients 
@@ -371,9 +373,9 @@ task scf gradient
   1 S  1.87311370E+01  0.033495
   1 S  2.82539370E+00  0.234727
   1 S  6.40121700E-01  0.813757
- 
+
   2 S  1.61277800E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -386,7 +388,7 @@ task scf gradient
  h                           6-31g*                  2        2   2s
 
 
- 
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -400,21 +402,6 @@ task scf gradient
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 12.000  1.638
-    2  8.000  1.720
-    3  8.000  1.720
-    4  6.000  2.000
-    5  6.000  2.000
-    6  1.000  1.300
-    7  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -428,7 +415,7 @@ task scf gradient
      6    0.00000000   -1.75284788    4.74778245     1.300
      7    0.00000000    1.75284788    4.74778245     1.300
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
     1 (     20,     0 )       0
@@ -439,16 +426,31 @@ task scf gradient
     6 (     16,     0 )       0
     7 (     16,     0 )       0
  number of -cosmo- surface points =      116
- molecular surface =      5.232 angstrom**2
- molecular volume  =      3.061 angstrom**3
- G(cav/disp)       =      0.886 kcal/mol
+ molecular surface =    104.636 angstrom**2
+ molecular volume  =     61.213 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 12.000  1.638
+    2  8.000  1.720
+    3  8.000  1.720
+    4  6.000  2.000
+    5  6.000  2.000
+    6  1.000  1.300
+    7  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
                                  NWChem SCF Module
                                  -----------------
- 
- 
+
+
 
   ao basis        = "ao basis"
   functions       =    83
@@ -476,12 +478,12 @@ task scf gradient
 
  Forming initial guess at       0.1s
 
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:        -425.42089713
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -490,9 +492,9 @@ task scf gradient
  2-e energy   =     347.726788
  HOMO         =      -0.247658
  LUMO         =      -0.132064
- 
 
- Starting SCF solution at       0.9s
+
+ Starting SCF solution at       0.3s
 
 
 
@@ -507,415 +509,418 @@ task scf gradient
      COSMO gas phase
 
  Integral file          = ./cosmo_h2cco2mg_dat.aoints.0
- Record size in doubles =    65536    No. of integs per rec  =    43688
- Max. records in memory =      191    Max. records in file   = ********
- No. of bits per label  =        8    No. of bits per value  =       64
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     50        Max. records in file   = 120107
+ No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 2.075D+05 #integrals = 2.990D+06 #direct =  0.0% #cached =100.0%
 
 
+File balance: exchanges=     3  moved=    16  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -426.0737989477  1.44D+00  3.56D-01      2.6
-                 2     -426.1819998324  3.49D-01  8.43D-02      2.7
-                 3     -426.1937022194  2.40D-02  8.05D-03      2.9
-                 4     -426.1938268491  4.66D-04  1.25D-04      3.2
-                 5     -426.1938268927  7.29D-06  2.44D-06      3.6
+                 1     -426.0737989477  1.44D+00  3.56D-01      0.8
+                 2     -426.1819998323  3.49D-01  8.43D-02      0.9
+                 3     -426.1937022193  2.40D-02  8.05D-03      1.0
+                 4     -426.1938268491  4.66D-04  1.25D-04      1.2
+                 5     -426.1938268927  7.29D-06  2.44D-06      1.3
      COSMO solvation phase
  Alternative 1
- -atmefc- energy =      -0.403578926917
- -elcefc- energy =       0.176013478482
- -efcefc- energy =       0.113782724218
+ -atmefc- energy =      -0.387051956849
+ -elcefc- energy =       0.159845705243
+ -efcefc- energy =       0.113603125803
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.113782724218
- -allefc- energy =      -0.227565448435     -0.227565448435
- -ecos  - energy =      -0.289796202699
+ -solnrg- energy =      -0.113603125803
+ -allefc- energy =      -0.227206251605     -0.227206251605
+ -ecos  - energy =      -0.273448831046
  Alternative 2
- -atmefc- energy =      -0.403578926917
- -elcefc- energy =       0.176013478482
- -allefc- energy =      -0.227565448435
- -solnrg- energy =      -0.113782724218
- -ecos  - energy =      -0.289796202699
+ -atmefc- energy =      -0.387051956849
+ -elcefc- energy =       0.159845705243
+ -allefc- energy =      -0.227206251605
+ -solnrg- energy =      -0.113603125803
+ -ecos  - energy =      -0.273448831046
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -426.3076096169  3.39D-01  1.21D-01      4.1
+                 1     -426.3074300185  3.29D-01  1.20D-01      1.4
  Alternative 1
- -atmefc- energy =      -0.550241185822
- -elcefc- energy =       0.262582173727
- -efcefc- energy =       0.143829506047
+ -atmefc- energy =      -0.522787588742
+ -elcefc- energy =       0.238762344548
+ -efcefc- energy =       0.142012622097
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.143829506047
- -allefc- energy =      -0.287659012095     -0.287659012095
- -ecos  - energy =      -0.406411679775
+ -solnrg- energy =      -0.142012622097
+ -allefc- energy =      -0.284025244194     -0.284025244194
+ -ecos  - energy =      -0.380774966645
  Alternative 2
- -atmefc- energy =      -0.550241185822
- -elcefc- energy =       0.262582173727
- -allefc- energy =      -0.287659012095
- -solnrg- energy =      -0.143829506047
- -ecos  - energy =      -0.406411679775
+ -atmefc- energy =      -0.522787588742
+ -elcefc- energy =       0.238762344548
+ -allefc- energy =      -0.284025244194
+ -solnrg- energy =      -0.142012622097
+ -ecos  - energy =      -0.380774966645
  Alternative 1
- -atmefc- energy =      -0.599751114303
- -elcefc- energy =       0.291302165110
- -efcefc- energy =       0.154224474597
+ -atmefc- energy =      -0.567819223672
+ -elcefc- energy =       0.264641460596
+ -efcefc- energy =       0.151588881538
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.154224474597
- -allefc- energy =      -0.308448949193     -0.308448949193
- -ecos  - energy =      -0.445526639707
+ -solnrg- energy =      -0.151588881538
+ -allefc- energy =      -0.303177763076     -0.303177763076
+ -ecos  - energy =      -0.416230342134
  Alternative 2
- -atmefc- energy =      -0.599751114303
- -elcefc- energy =       0.291302165110
- -allefc- energy =      -0.308448949193
- -solnrg- energy =      -0.154224474597
- -ecos  - energy =      -0.445526639707
-                 2     -426.3277602118  1.53D-01  3.14D-02      5.1
+ -atmefc- energy =      -0.567819223672
+ -elcefc- energy =       0.264641460596
+ -allefc- energy =      -0.303177763076
+ -solnrg- energy =      -0.151588881538
+ -ecos  - energy =      -0.416230342134
+                 2     -426.3264951537  1.48D-01  3.07D-02      1.5
  Alternative 1
- -atmefc- energy =      -0.646965128659
- -elcefc- energy =       0.334389084655
- -efcefc- energy =       0.156288022002
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.156288022002
- -allefc- energy =      -0.312576044004     -0.312576044004
- -ecos  - energy =      -0.490677106657
+ -atmefc- energy =      -0.617230044528
+ -elcefc- energy =       0.308524485643
+ -efcefc- energy =       0.154352779443
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.154352779443
+ -allefc- energy =      -0.308705558885     -0.308705558885
+ -ecos  - energy =      -0.462877265086
  Alternative 2
- -atmefc- energy =      -0.646965128659
- -elcefc- energy =       0.334389084655
- -allefc- energy =      -0.312576044004
- -solnrg- energy =      -0.156288022002
- -ecos  - energy =      -0.490677106657
-                 3     -426.3297985723  1.92D-02  1.02D-02      5.8
+ -atmefc- energy =      -0.617230044528
+ -elcefc- energy =       0.308524485643
+ -allefc- energy =      -0.308705558885
+ -solnrg- energy =      -0.154352779443
+ -ecos  - energy =      -0.462877265086
+                 3     -426.3284297056  1.01D-02  6.21D-03      1.7
  Alternative 1
- -atmefc- energy =      -0.666671785143
- -elcefc- energy =       0.351102552722
- -efcefc- energy =       0.157784616211
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.157784616211
- -allefc- energy =      -0.315569232421     -0.315569232421
- -ecos  - energy =      -0.508887168933
+ -atmefc- energy =      -0.629154546682
+ -elcefc- energy =       0.319174476168
+ -efcefc- energy =       0.154990035257
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.154990035257
+ -allefc- energy =      -0.309980070513     -0.309980070513
+ -ecos  - energy =      -0.474164511425
  Alternative 2
- -atmefc- energy =      -0.666671785143
- -elcefc- energy =       0.351102552722
- -allefc- energy =      -0.315569232421
- -solnrg- energy =      -0.157784616211
- -ecos  - energy =      -0.508887168933
-                 4     -426.3298803956  4.34D-03  2.38D-03      6.7
+ -atmefc- energy =      -0.629154546682
+ -elcefc- energy =       0.319174476168
+ -allefc- energy =      -0.309980070513
+ -solnrg- energy =      -0.154990035257
+ -ecos  - energy =      -0.474164511425
+                 4     -426.3284548538  2.50D-03  1.44D-03      1.9
  Alternative 1
- -atmefc- energy =      -0.671786269904
- -elcefc- energy =       0.355519646835
- -efcefc- energy =       0.158133311535
+ -atmefc- energy =      -0.632108793919
+ -elcefc- energy =       0.321783921634
+ -efcefc- energy =       0.155162436142
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.158133311535
- -allefc- energy =      -0.316266623069     -0.316266623069
- -ecos  - energy =      -0.513652958369
+ -solnrg- energy =      -0.155162436142
+ -allefc- energy =      -0.310324872285     -0.310324872285
+ -ecos  - energy =      -0.476946357776
  Alternative 2
- -atmefc- energy =      -0.671786269904
- -elcefc- energy =       0.355519646835
- -allefc- energy =      -0.316266623069
- -solnrg- energy =      -0.158133311535
- -ecos  - energy =      -0.513652958369
-                 5     -426.3298844721  1.13D-03  6.14D-04      7.6
+ -atmefc- energy =      -0.632108793919
+ -elcefc- energy =       0.321783921634
+ -allefc- energy =      -0.310324872285
+ -solnrg- energy =      -0.155162436142
+ -ecos  - energy =      -0.476946357776
+                 5     -426.3284562671  6.38D-04  3.60D-04      2.2
  Alternative 1
- -atmefc- energy =      -0.673133724984
- -elcefc- energy =       0.356689282851
- -efcefc- energy =       0.158222221067
+ -atmefc- energy =      -0.632849569793
+ -elcefc- energy =       0.322434145966
+ -efcefc- energy =       0.155207711913
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.158222221067
- -allefc- energy =      -0.316444442133     -0.316444442133
- -ecos  - energy =      -0.514911503917
+ -solnrg- energy =      -0.155207711913
+ -allefc- energy =      -0.310415423827     -0.310415423827
+ -ecos  - energy =      -0.477641857879
  Alternative 2
- -atmefc- energy =      -0.673133724984
- -elcefc- energy =       0.356689282851
- -allefc- energy =      -0.316444442133
- -solnrg- energy =      -0.158222221067
- -ecos  - energy =      -0.514911503917
-                 6     -426.3298847504  2.95D-04  1.63D-04      8.5
+ -atmefc- energy =      -0.632849569793
+ -elcefc- energy =       0.322434145966
+ -allefc- energy =      -0.310415423827
+ -solnrg- energy =      -0.155207711913
+ -ecos  - energy =      -0.477641857879
+                 6     -426.3284563576  1.62D-04  9.20D-05      2.3
  Alternative 1
- -atmefc- energy =      -0.673489282152
- -elcefc- energy =       0.356998996042
- -efcefc- energy =       0.158245143055
+ -atmefc- energy =      -0.633035029873
+ -elcefc- energy =       0.322596611213
+ -efcefc- energy =       0.155219209330
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.158245143055
- -allefc- energy =      -0.316490286111     -0.316490286111
- -ecos  - energy =      -0.515244139097
+ -solnrg- energy =      -0.155219209330
+ -allefc- energy =      -0.310438418660     -0.310438418660
+ -ecos  - energy =      -0.477815820543
  Alternative 2
- -atmefc- energy =      -0.673489282152
- -elcefc- energy =       0.356998996042
- -allefc- energy =      -0.316490286111
- -solnrg- energy =      -0.158245143055
- -ecos  - energy =      -0.515244139097
-                 7     -426.3298847696  7.76D-05  4.37D-05      9.3
+ -atmefc- energy =      -0.633035029873
+ -elcefc- energy =       0.322596611213
+ -allefc- energy =      -0.310438418660
+ -solnrg- energy =      -0.155219209330
+ -ecos  - energy =      -0.477815820543
+                 7     -426.3284563634  4.17D-05  2.55D-05      2.5
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =      -426.1938268927
-                 sol phase energy =      -426.3298847696
- (electrostatic) solvation energy =         0.1360578769 (   85.38 kcal/mol)
+                 sol phase energy =      -426.3284563634
+ (electrostatic) solvation energy =         0.1346294707 (   84.48 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -426.329884769581
-      One-electron energy =   -969.071865569625
-      Two-electron energy =    353.456770320041
+         Total SCF energy =   -426.328456363411
+      One-electron energy =   -969.113622114004
+      Two-electron energy =    353.462526952036
  Nuclear repulsion energy =    189.800454619100
-             COSMO energy =     -0.515244139097
+             COSMO energy =     -0.477815820543
 
-        Time for solution =      8.5s
+        Time for solution =      2.2s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1  -48.9905
-    2  -20.4966
-    3  -20.4966
-    4  -11.3098
-    5  -11.1549
-    6   -3.7342
-    7   -2.2577
-    8   -2.2549
-    9   -2.2546
-   10   -1.3494
-   11   -1.2333
-   12   -0.9605
-   13   -0.6985
-   14   -0.6107
-   15   -0.6089
-   16   -0.5582
-   17   -0.5057
-   18   -0.4649
-   19   -0.4255
-   20   -0.4251
-   21   -0.2886
-   22    0.0644
-   23    0.1062
-   24    0.1190
-   25    0.1385
-   26    0.2755
-   27    0.2779
-   28    0.3201
-   29    0.3333
-   30    0.3591
-   31    0.4032
- 
+    1  -48.9928
+    2  -20.4979
+    3  -20.4978
+    4  -11.3094
+    5  -11.1533
+    6   -3.7366
+    7   -2.2601
+    8   -2.2572
+    9   -2.2572
+   10   -1.3502
+   11   -1.2344
+   12   -0.9590
+   13   -0.6988
+   14   -0.6105
+   15   -0.6091
+   16   -0.5586
+   17   -0.5052
+   18   -0.4659
+   19   -0.4272
+   20   -0.4261
+   21   -0.2870
+   22    0.0623
+   23    0.1054
+   24    0.1167
+   25    0.1387
+   26    0.2757
+   27    0.2765
+   28    0.3221
+   29    0.3344
+   30    0.3579
+   31    0.3997
+
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
- 
- Vector   10  Occ=2.000000D+00  E=-1.349391D+00
-              MO Center= -1.4D-16,  3.6D-14,  4.3D-02, r^2= 1.2D+00
+
+ Vector   10  Occ=2.000000D+00  E=-1.350240D+00
+              MO Center= -1.8D-17,  3.5D-14,  4.1D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.316762  2 O  s                 40      0.316762  3 O  s          
-    21      0.285833  2 O  s                 36      0.285833  3 O  s          
-    51      0.214953  4 C  s          
- 
- Vector   11  Occ=2.000000D+00  E=-1.233280D+00
-              MO Center= -1.8D-16,  4.5D-14, -2.3D-02, r^2= 1.5D+00
+    25      0.317585  2 O  s                 40      0.317585  3 O  s          
+    21      0.286040  2 O  s                 36      0.286040  3 O  s          
+    51      0.214429  4 C  s          
+
+ Vector   11  Occ=2.000000D+00  E=-1.234382D+00
+              MO Center=  5.1D-18, -3.6D-14, -2.4D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.402380  2 O  s                 40     -0.402380  3 O  s          
-    21      0.330611  2 O  s                 36     -0.330611  3 O  s          
-    53     -0.179033  4 C  py                20     -0.156528  2 O  s          
-    35      0.156528  3 O  s          
- 
- Vector   12  Occ=2.000000D+00  E=-9.604964D-01
-              MO Center= -4.0D-18,  6.9D-14,  1.4D+00, r^2= 1.3D+00
+    25      0.402585  2 O  s                 40     -0.402585  3 O  s          
+    21      0.330700  2 O  s                 36     -0.330700  3 O  s          
+    53     -0.178474  4 C  py                20     -0.156578  2 O  s          
+    35      0.156578  3 O  s          
+
+ Vector   12  Occ=2.000000D+00  E=-9.589725D-01
+              MO Center= -1.2D-16, -8.1D-15,  1.4D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.326920  5 C  s                 66      0.316022  5 C  s          
-    54      0.230996  4 C  pz                51      0.212187  4 C  s          
-    65     -0.176012  5 C  s          
- 
- Vector   13  Occ=2.000000D+00  E=-6.984825D-01
-              MO Center= -3.4D-17,  7.0D-14,  8.2D-01, r^2= 3.0D+00
+    70      0.326336  5 C  s                 66      0.316035  5 C  s          
+    54      0.230589  4 C  pz                51      0.213741  4 C  s          
+    65     -0.175813  5 C  s          
+
+ Vector   13  Occ=2.000000D+00  E=-6.987696D-01
+              MO Center= -7.6D-18,  2.2D-14,  8.0D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51     -0.260254  4 C  s                 25      0.238100  2 O  s          
-    40      0.238100  3 O  s                 23     -0.204377  2 O  py         
-    38      0.204377  3 O  py                55     -0.201850  4 C  s          
-    69      0.201929  5 C  pz         
- 
- Vector   14  Occ=2.000000D+00  E=-6.106507D-01
-              MO Center= -6.7D-17,  4.2D-12,  9.1D-01, r^2= 2.6D+00
+    51     -0.259277  4 C  s                 25      0.238486  2 O  s          
+    40      0.238486  3 O  s                 23     -0.207481  2 O  py         
+    38      0.207481  3 O  py                55     -0.197223  4 C  s          
+    69      0.197385  5 C  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-6.105007D-01
+              MO Center=  1.0D-16,  5.7D-13,  9.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      0.305796  4 C  pz                69     -0.280881  5 C  pz         
-    23     -0.258763  2 O  py                38      0.258763  3 O  py         
-    27     -0.182825  2 O  py                42      0.182825  3 O  py         
- 
- Vector   15  Occ=2.000000D+00  E=-6.089257D-01
-              MO Center= -5.1D-16, -4.0D-12,  6.9D-01, r^2= 2.7D+00
+    54      0.303990  4 C  pz                69     -0.282472  5 C  pz         
+    23     -0.256622  2 O  py                38      0.256622  3 O  py         
+    27     -0.181817  2 O  py                42      0.181817  3 O  py         
+
+ Vector   15  Occ=2.000000D+00  E=-6.091094D-01
+              MO Center= -1.4D-16, -6.2D-13,  6.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.286916  4 C  py                24     -0.256738  2 O  pz         
-    39      0.256738  3 O  pz                68      0.252281  5 C  py         
-    28     -0.178368  2 O  pz                43      0.178368  3 O  pz         
- 
- Vector   16  Occ=2.000000D+00  E=-5.582189D-01
-              MO Center=  6.2D-17,  5.2D-14,  1.8D-01, r^2= 1.8D+00
+    53      0.289285  4 C  py                24     -0.259862  2 O  pz         
+    39      0.259862  3 O  pz                68      0.247024  5 C  py         
+    28     -0.181397  2 O  pz                43      0.181397  3 O  pz         
+
+ Vector   16  Occ=2.000000D+00  E=-5.586167D-01
+              MO Center=  2.1D-17, -9.8D-15,  1.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.334454  2 O  px                37      0.334454  3 O  px         
-    52      0.276515  4 C  px                26      0.242918  2 O  px         
-    41      0.242918  3 O  px         
- 
- Vector   17  Occ=2.000000D+00  E=-5.057442D-01
-              MO Center=  2.3D-16, -3.3D-13,  1.4D+00, r^2= 2.9D+00
+    22      0.335721  2 O  px                37      0.335721  3 O  px         
+    52      0.275301  4 C  px                26      0.244736  2 O  px         
+    41      0.244736  3 O  px         
+
+ Vector   17  Occ=2.000000D+00  E=-5.051858D-01
+              MO Center=  4.5D-17,  3.3D-15,  1.4D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      0.335792  5 C  py                80     -0.203188  6 H  s          
-    82      0.203188  7 H  s                 53     -0.199178  4 C  py         
-    81     -0.185305  6 H  s                 83      0.185305  7 H  s          
-    24      0.175410  2 O  pz                39     -0.175410  3 O  pz         
-    23      0.169078  2 O  py                38      0.169078  3 O  py         
- 
- Vector   18  Occ=2.000000D+00  E=-4.649463D-01
-              MO Center= -4.6D-18, -2.3D-13,  2.2D-01, r^2= 2.3D+00
+    68      0.339788  5 C  py                80     -0.205024  6 H  s          
+    82      0.205024  7 H  s                 53     -0.193932  4 C  py         
+    81     -0.186410  6 H  s                 83      0.186410  7 H  s          
+    24      0.170551  2 O  pz                39     -0.170551  3 O  pz         
+    23      0.168429  2 O  py                38      0.168429  3 O  py         
+
+ Vector   18  Occ=2.000000D+00  E=-4.658818D-01
+              MO Center= -3.0D-16, -3.6D-13,  2.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.366852  2 O  pz                39      0.366852  3 O  pz         
-    28      0.289007  2 O  pz                43      0.289007  3 O  pz         
-    69      0.233921  5 C  pz                54     -0.227524  4 C  pz         
-     6     -0.188438  1 Mg s          
- 
- Vector   19  Occ=2.000000D+00  E=-4.255460D-01
-              MO Center=  5.0D-14, -1.2D-14, -1.2D-01, r^2= 1.9D+00
+    24      0.365619  2 O  pz                39      0.365619  3 O  pz         
+    28      0.287918  2 O  pz                43      0.287918  3 O  pz         
+    69      0.235569  5 C  pz                54     -0.228604  4 C  pz         
+     6     -0.189343  1 Mg s          
+
+ Vector   19  Occ=2.000000D+00  E=-4.271626D-01
+              MO Center= -2.7D-15, -1.4D-14, -1.2D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.436428  2 O  px                37     -0.436428  3 O  px         
-    26      0.375703  2 O  px                41     -0.375703  3 O  px         
- 
- Vector   20  Occ=2.000000D+00  E=-4.250617D-01
-              MO Center= -4.9D-14,  3.1D-14, -2.1D-02, r^2= 2.1D+00
+    22      0.436342  2 O  px                37     -0.436342  3 O  px         
+    26      0.375587  2 O  px                41     -0.375587  3 O  px         
+
+ Vector   20  Occ=2.000000D+00  E=-4.260656D-01
+              MO Center=  3.5D-15,  3.2D-13, -2.0D-02, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.370200  2 O  py                38      0.370200  3 O  py         
-    27      0.331759  2 O  py                42      0.331759  3 O  py         
-    24     -0.251191  2 O  pz                39      0.251191  3 O  pz         
-    28     -0.200769  2 O  pz                43      0.200769  3 O  pz         
- 
- Vector   21  Occ=2.000000D+00  E=-2.886332D-01
-              MO Center=  3.3D-16, -4.0D-14,  1.3D+00, r^2= 2.1D+00
+    23      0.370055  2 O  py                38      0.370055  3 O  py         
+    27      0.331112  2 O  py                42      0.331112  3 O  py         
+    24     -0.251247  2 O  pz                39      0.251247  3 O  pz         
+    28     -0.200502  2 O  pz                43      0.200502  3 O  pz         
+
+ Vector   21  Occ=2.000000D+00  E=-2.870435D-01
+              MO Center=  4.7D-16,  2.5D-14,  1.3D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    71      0.441329  5 C  px                67      0.422387  5 C  px         
-    52      0.216437  4 C  px                22     -0.210102  2 O  px         
-    37     -0.210102  3 O  px                26     -0.198184  2 O  px         
-    41     -0.198184  3 O  px         
- 
- Vector   22  Occ=0.000000D+00  E= 6.439525D-02
-              MO Center= -1.1D-15,  4.5D-14, -2.7D+00, r^2= 5.4D+00
+    71      0.439719  5 C  px                67      0.422915  5 C  px         
+    52      0.220786  4 C  px                22     -0.208573  2 O  px         
+    37     -0.208573  3 O  px                26     -0.197058  2 O  px         
+    41     -0.197058  3 O  px         
+
+ Vector   22  Occ=0.000000D+00  E= 6.233977D-02
+              MO Center= -9.8D-16,  8.7D-14, -2.7D+00, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.159928  1 Mg s                 13     -0.428543  1 Mg pz         
-     2     -0.184674  1 Mg s                  6     -0.151976  1 Mg s          
- 
- Vector   23  Occ=0.000000D+00  E= 1.062270D-01
-              MO Center= -2.2D-15, -3.1D-15, -1.7D+00, r^2= 9.3D+00
+    10      1.154467  1 Mg s                 13     -0.429078  1 Mg pz         
+     2     -0.184165  1 Mg s          
+
+ Vector   23  Occ=0.000000D+00  E= 1.054134D-01
+              MO Center= -9.1D-15,  2.5D-15, -1.7D+00, r^2= 9.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.134919  1 Mg px                56     -0.154973  4 C  px         
- 
- Vector   24  Occ=0.000000D+00  E= 1.190348D-01
-              MO Center= -6.3D-17,  3.8D-13, -1.8D+00, r^2= 9.8D+00
+    11      1.133710  1 Mg px                56     -0.155973  4 C  px         
+
+ Vector   24  Occ=0.000000D+00  E= 1.167008D-01
+              MO Center= -4.5D-16, -1.6D-13, -1.8D+00, r^2= 9.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.225030  1 Mg py                 8     -0.225285  1 Mg py         
- 
- Vector   25  Occ=0.000000D+00  E= 1.384618D-01
-              MO Center=  1.8D-15, -3.9D-13, -8.1D-01, r^2= 1.0D+01
+    12      1.221243  1 Mg py                 8     -0.216972  1 Mg py         
+
+ Vector   25  Occ=0.000000D+00  E= 1.386858D-01
+              MO Center=  1.1D-14,  1.3D-15, -8.1D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.379554  1 Mg pz                10      1.116273  1 Mg s          
-    55     -0.478439  4 C  s                  6     -0.438871  1 Mg s          
-    70     -0.322979  5 C  s                  9     -0.274151  1 Mg pz         
-    25     -0.227784  2 O  s                 40     -0.227784  3 O  s          
-    58      0.170153  4 C  pz         
- 
- Vector   26  Occ=0.000000D+00  E= 2.755199D-01
-              MO Center= -9.5D-16, -5.1D-15,  9.8D-01, r^2= 2.4D+00
+    13      1.378804  1 Mg pz                10      1.114237  1 Mg s          
+    55     -0.483764  4 C  s                  6     -0.436509  1 Mg s          
+    70     -0.319922  5 C  s                  9     -0.271205  1 Mg pz         
+    25     -0.226853  2 O  s                 40     -0.226853  3 O  s          
+    58      0.170391  4 C  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 2.756984D-01
+              MO Center=  2.1D-13, -3.7D-15, -2.4D+00, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.843795  4 C  px                71     -0.700625  5 C  px         
-    52      0.487430  4 C  px                26     -0.302836  2 O  px         
-    41     -0.302836  3 O  px                67     -0.240556  5 C  px         
-     7     -0.192113  1 Mg px                22     -0.190507  2 O  px         
-    37     -0.190507  3 O  px                11      0.156366  1 Mg px         
- 
- Vector   27  Occ=0.000000D+00  E= 2.778763D-01
-              MO Center=  3.5D-16,  2.0D-14, -2.4D+00, r^2= 4.9D+00
+    10     -1.492205  1 Mg s                  6      1.448835  1 Mg s          
+     9     -0.671511  1 Mg pz                13      0.368869  1 Mg pz         
+    14      0.202036  1 Mg dxx               58     -0.192847  4 C  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 2.764934D-01
+              MO Center= -2.1D-13,  5.0D-15,  9.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10     -1.489284  1 Mg s                  6      1.447590  1 Mg s          
-     9     -0.669847  1 Mg pz                13      0.367126  1 Mg pz         
-    14      0.207465  1 Mg dxx               58     -0.191386  4 C  pz         
- 
- Vector   28  Occ=0.000000D+00  E= 3.200889D-01
-              MO Center=  1.4D-17,  7.7D-12,  2.5D+00, r^2= 3.9D+00
+    56      0.840963  4 C  px                71     -0.701311  5 C  px         
+    52      0.488357  4 C  px                26     -0.301553  2 O  px         
+    41     -0.301553  3 O  px                67     -0.241120  5 C  px         
+     7     -0.193686  1 Mg px                22     -0.189407  2 O  px         
+    37     -0.189407  3 O  px                11      0.158128  1 Mg px         
+
+ Vector   28  Occ=0.000000D+00  E= 3.220627D-01
+              MO Center= -3.6D-16, -3.9D-12,  2.5D+00, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      2.074753  5 C  s                 81     -1.570520  6 H  s          
-    83     -1.570520  7 H  s                 73      0.874474  5 C  pz         
-    13      0.229232  1 Mg pz                69      0.209979  5 C  pz         
-    55      0.168550  4 C  s          
- 
- Vector   29  Occ=0.000000D+00  E= 3.333065D-01
-              MO Center= -7.3D-17, -7.2D-12,  2.1D+00, r^2= 5.0D+00
+    70      2.079626  5 C  s                 81     -1.570298  6 H  s          
+    83     -1.570298  7 H  s                 73      0.870957  5 C  pz         
+    13      0.223406  1 Mg pz                69      0.209850  5 C  pz         
+    55      0.163823  4 C  s          
+
+ Vector   29  Occ=0.000000D+00  E= 3.343748D-01
+              MO Center=  5.4D-16,  3.8D-12,  2.0D+00, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    81      1.715345  6 H  s                 83     -1.715345  7 H  s          
-    72      1.675847  5 C  py                 8      0.467003  1 Mg py         
-    57     -0.307371  4 C  py                68      0.287849  5 C  py         
-    12     -0.268953  1 Mg py                53      0.165296  4 C  py         
- 
- Vector   30  Occ=0.000000D+00  E= 3.590618D-01
-              MO Center=  4.4D-16,  7.6D-15, -1.6D+00, r^2= 4.3D+00
+    81      1.693563  6 H  s                 83     -1.693563  7 H  s          
+    72      1.652488  5 C  py                 8      0.504773  1 Mg py         
+    12     -0.292531  1 Mg py                57     -0.293579  4 C  py         
+    68      0.284260  5 C  py                53      0.167811  4 C  py         
+
+ Vector   30  Occ=0.000000D+00  E= 3.578544D-01
+              MO Center=  4.7D-15,  1.0D-14, -1.6D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.408728  1 Mg px                11     -0.821372  1 Mg px         
-     3     -0.271715  1 Mg px                16     -0.189249  1 Mg dxz        
- 
- Vector   31  Occ=0.000000D+00  E= 4.032062D-01
-              MO Center= -1.4D-16, -3.2D-13, -1.5D+00, r^2= 5.9D+00
+     7      1.408427  1 Mg px                11     -0.823107  1 Mg px         
+     3     -0.271530  1 Mg px                16     -0.190728  1 Mg dxz        
+
+ Vector   31  Occ=0.000000D+00  E= 3.997462D-01
+              MO Center=  1.2D-15,  3.9D-14, -1.4D+00, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.282813  1 Mg py                12     -0.764386  1 Mg py         
-    72     -0.747687  5 C  py                81     -0.718739  6 H  s          
-    83      0.718739  7 H  s                 18     -0.647994  1 Mg dyz        
-    57      0.418567  4 C  py                25      0.259711  2 O  s          
-    40     -0.259711  3 O  s                  4     -0.226706  1 Mg py         
- 
- Vector   32  Occ=0.000000D+00  E= 4.640052D-01
-              MO Center=  1.6D-17,  1.3D-13, -1.4D+00, r^2= 4.4D+00
+     8      1.274674  1 Mg py                72     -0.791094  5 C  py         
+    12     -0.762110  1 Mg py                81     -0.763714  6 H  s          
+    83      0.763714  7 H  s                 18     -0.639359  1 Mg dyz        
+    57      0.423198  4 C  py                25      0.261125  2 O  s          
+    40     -0.261125  3 O  s                  4     -0.224593  1 Mg py         
+
+ Vector   32  Occ=0.000000D+00  E= 4.629772D-01
+              MO Center= -7.7D-15,  1.5D-14, -1.4D+00, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.039424  4 C  s                  9      1.021182  1 Mg pz         
-    70     -0.758540  5 C  s                 14      0.729604  1 Mg dxx        
-    13     -0.707725  1 Mg pz                 6      0.649544  1 Mg s          
-    10     -0.592508  1 Mg s                 19     -0.421341  1 Mg dzz        
-    73      0.415223  5 C  pz                25     -0.201065  2 O  s          
- 
- Vector   33  Occ=0.000000D+00  E= 4.947139D-01
-              MO Center= -3.9D-16,  3.7D-13,  1.6D+00, r^2= 3.9D+00
+     9      1.014758  1 Mg pz                55      0.975859  4 C  s          
+    14      0.731267  1 Mg dxx               13     -0.710779  1 Mg pz         
+    70     -0.707149  5 C  s                  6      0.655805  1 Mg s          
+    10     -0.598210  1 Mg s                 19     -0.427379  1 Mg dzz        
+    73      0.367766  5 C  pz                25     -0.193730  2 O  s          
+
+ Vector   33  Occ=0.000000D+00  E= 4.951403D-01
+              MO Center=  1.4D-16, -4.3D-14,  1.6D+00, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      4.302307  4 C  s                 70     -2.990044  5 C  s          
-    73      2.689197  5 C  pz                58      1.742598  4 C  pz         
-    25     -0.566350  2 O  s                 40     -0.566350  3 O  s          
-    27     -0.292436  2 O  py                42      0.292436  3 O  py         
-    28     -0.280593  2 O  pz                43     -0.280593  3 O  pz         
- 
- Vector   34  Occ=0.000000D+00  E= 5.314919D-01
-              MO Center=  2.1D-16,  4.1D-15, -1.6D+00, r^2= 2.8D+00
+    55      4.271543  4 C  s                 70     -2.939522  5 C  s          
+    73      2.650552  5 C  pz                58      1.693769  4 C  pz         
+    25     -0.579735  2 O  s                 40     -0.579735  3 O  s          
+    27     -0.297613  2 O  py                42      0.297613  3 O  py         
+    17      0.290017  1 Mg dyy               28     -0.270921  2 O  pz         
+
+ Vector   34  Occ=0.000000D+00  E= 5.280144D-01
+              MO Center= -4.3D-15, -5.8D-15, -1.6D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.839556  1 Mg dxy               26      0.183193  2 O  px         
-    41     -0.183193  3 O  px         
- 
+    15      1.839351  1 Mg dxy               26      0.183257  2 O  px         
+    41     -0.183257  3 O  px         
+
 
  center of mass
  --------------
@@ -923,48 +928,48 @@ task scf gradient
 
  moments of inertia (a.u.)
  ------------------
-         591.119585027574           0.000000000000           0.000000000000
-           0.000000000000         441.857341447478           0.000000000000
-           0.000000000000           0.000000000000         149.262243580095
- 
+         591.119585027575           0.000000000000           0.000000000000
+           0.000000000000         441.857341447479           0.000000000000
+           0.000000000000           0.000000000000         149.262243580096
+
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 Mg  12    10.50   2.00  2.00  5.98  0.18  0.18  0.02  0.06  0.08
+    1 Mg  12    10.51   2.00  2.00  5.98  0.18  0.19  0.02  0.06  0.08
     2 O    8     8.97   2.00  0.86  2.88  1.07  2.14  0.02
     3 O    8     8.97   2.00  0.86  2.88  1.07  2.14  0.02
-    4 C    6     5.10   2.00  0.68  1.80  0.25  0.25  0.12
-    5 C    6     6.74   2.00  0.62  2.07  0.62  1.37  0.06
+    4 C    6     5.09   2.00  0.68  1.80  0.25  0.24  0.12
+    5 C    6     6.73   2.00  0.62  2.07  0.62  1.37  0.06
     6 H    1     0.86   0.52  0.34
     7 H    1     0.86   0.52  0.34
- 
+
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
- 
+
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
      0   0 0 0     -0.000000      0.000000     42.000000
- 
+
      1   1 0 0     -0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000
-     1   0 0 1     -5.421506      0.000000      0.000000
- 
-     2   2 0 0    -22.500204      0.000000      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000
+     1   0 0 1     -5.369584      0.000000      0.000000
+
+     2   2 0 0    -22.490882      0.000000      0.000000
+     2   1 1 0     -0.000000      0.000000      0.000000
      2   1 0 1     -0.000000      0.000000      0.000000
-     2   0 2 0    -29.347461      0.000000     77.702320
-     2   0 1 1     -0.000000      0.000000      0.000000
-     2   0 0 2     -8.252184      0.000000    243.895748
- 
+     2   0 2 0    -29.379943      0.000000     77.702320
+     2   0 1 1      0.000000      0.000000      0.000000
+     2   0 0 2     -8.213905      0.000000    243.895748
 
- Parallel integral file used      69 records with       0 large values
+
+ Parallel integral file used      70 records with       0 large values
 
                               NWChem Gradients Module
                               -----------------------
- 
- 
+
+
 
   wavefunction    =   RHF     
 
@@ -978,67 +983,67 @@ nuclear repulsion gradient
      0.000000    -1.659115    -1.746625
 
 weighted density gradient  
-     0.000000     0.000000     0.009082
-     0.000000     0.237354     0.129770
-    -0.000000    -0.237354     0.129770
-     0.000000    -0.000000     0.074446
-     0.000000    -0.000000    -0.177185
-     0.000000     0.163674    -0.082942
-    -0.000000    -0.163674    -0.082942
+    -0.000000     0.000000     0.010565
+     0.000000     0.237797     0.129581
+    -0.000000    -0.237797     0.129581
+     0.000000    -0.000000     0.076933
+    -0.000000     0.000000    -0.181133
+    -0.000000     0.163415    -0.082763
+     0.000000    -0.163415    -0.082763
 
 kinetic energy gradient  
-    -0.000000    -0.000000   -34.490740
-     0.000000   -32.464724    -1.637543
-     0.000000    32.464724    -1.637543
-     0.000000    -0.000000     5.914946
-    -0.000000     0.000000    23.669172
-    -0.000000    -4.765666     4.090854
-     0.000000     4.765666     4.090854
+    -0.000000    -0.000000   -34.520259
+    -0.000000   -32.467566    -1.628490
+     0.000000    32.467566    -1.628490
+    -0.000000     0.000000     5.818691
+     0.000000    -0.000000    23.772270
+    -0.000000    -4.767334     4.093139
+    -0.000000     4.767334     4.093139
 
 2-electron gradient  
-     0.000000     0.000000    15.712533
-    -0.000000    16.428159     1.138472
-    -0.000000   -16.428159     1.138472
-    -0.000000     0.000000     0.016439
-     0.000000    -0.000000   -13.461719
-     0.000000     2.960047    -2.272099
-    -0.000000    -2.960047    -2.272099
+     0.000000     0.000000    15.740758
+     0.000000    16.430555     1.129525
+    -0.000000   -16.430555     1.129525
+     0.000000    -0.000000     0.106866
+    -0.000000     0.000000   -13.558460
+     0.000000     2.961300    -2.274107
+     0.000000    -2.961300    -2.274107
 
 nuclear-cosmo charge gradient  
-    -0.000000    -0.000000    -0.493875
-    -0.000000     0.193876     0.291718
-     0.000000    -0.193876     0.291718
-    -0.000000    -0.000000     0.120968
-     0.000000     0.000000    -0.197154
-     0.000000     0.005307    -0.006687
-    -0.000000    -0.005307    -0.006687
+     0.000000    -0.000000    -0.532310
+    -0.000000     0.244363     0.302046
+    -0.000000    -0.244363     0.302046
+    -0.000000    -0.000000     0.126623
+     0.000000     0.000000    -0.194275
+    -0.000000     0.002616    -0.002066
+     0.000000    -0.002616    -0.002066
 
 electron-cosmo charge gradient  
-     0.000000     0.000000     0.568349
-    -0.000000    -0.191406    -0.337803
-    -0.000000     0.191406    -0.337803
-     0.000000    -0.000000    -0.129419
-    -0.000000     0.000000     0.205640
-    -0.000000    -0.021634     0.015518
-     0.000000     0.021634     0.015518
+    -0.000000     0.000000     0.609793
+     0.000000    -0.238460    -0.350054
+     0.000000     0.238460    -0.350054
+     0.000000     0.000000    -0.134861
+    -0.000000    -0.000000     0.204097
+     0.000000    -0.018270     0.010539
+    -0.000000     0.018270     0.010539
 
 cosmo charge-cosmo charge gradient  
-     0.000000     0.000000    -0.013915
-    -0.000000    -0.000903     0.005982
-    -0.000000     0.000903     0.005982
-    -0.000000     0.000000     0.002098
-    -0.000000    -0.000000    -0.000108
-     0.000000     0.000016    -0.000020
-    -0.000000    -0.000016    -0.000020
+    -0.000000     0.000000    -0.017904
+     0.000000    -0.002268     0.008788
+    -0.000000     0.002268     0.008788
+    -0.000000    -0.000000     0.001724
+     0.000000    -0.000000    -0.001408
+    -0.000000    -0.000008     0.000006
+     0.000000     0.000008     0.000006
 
 total RHF gradient
-    -0.000000    -0.000000     0.057680
-     0.000000    -0.010862    -0.035258
-    -0.000000     0.010862    -0.035258
-     0.000000     0.000000     0.036392
-    -0.000000     0.000000    -0.019556
-     0.000000     0.000859    -0.002000
-     0.000000    -0.000859    -0.002000
+    -0.000000    -0.000000     0.056890
+     0.000000    -0.008797    -0.034458
+     0.000000     0.008797    -0.034458
+    -0.000000     0.000000     0.032891
+     0.000000     0.000000    -0.017111
+     0.000000     0.000835    -0.001877
+    -0.000000    -0.000835    -0.001877
 
 
 
@@ -1046,29 +1051,29 @@ total RHF gradient
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 mg      0.000000   0.000000  -2.966741   -0.000000  -0.000000   0.057680
-   2 o       0.000000  -2.114790  -0.224240    0.000000  -0.010862  -0.035258
-   3 o       0.000000   2.114790  -0.224240   -0.000000   0.010862  -0.035258
-   4 c       0.000000   0.000000   1.218908    0.000000   0.000000   0.036392
-   5 c       0.000000   0.000000   3.729953   -0.000000   0.000000  -0.019556
-   6 h       0.000000  -1.752848   4.747782    0.000000   0.000859  -0.002000
-   7 h       0.000000   1.752848   4.747782    0.000000  -0.000859  -0.002000
- 
+   1 mg      0.000000   0.000000  -2.966741   -0.000000  -0.000000   0.056890
+   2 o       0.000000  -2.114790  -0.224240    0.000000  -0.008797  -0.034458
+   3 o       0.000000   2.114790  -0.224240    0.000000   0.008797  -0.034458
+   4 c       0.000000   0.000000   1.218908   -0.000000   0.000000   0.032891
+   5 c       0.000000   0.000000   3.729953    0.000000   0.000000  -0.017111
+   6 h       0.000000  -1.752848   4.747782    0.000000   0.000835  -0.001877
+   7 h       0.000000   1.752848   4.747782   -0.000000  -0.000835  -0.001877
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.44   |       6.97   |
+                 |  CPU   |       0.02   |       2.04   |
                  ----------------------------------------
-                 |  WALL  |       0.44   |       6.97   |
+                 |  WALL  |       0.02   |       2.04   |
                  ----------------------------------------
 
- Task  times  cpu:       16.8s     wall:       24.0s
- 
- 
+ Task  times  cpu:        4.7s     wall:        4.7s
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -1079,12 +1084,12 @@ total RHF gradient
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  783      783     1.15e+05 6659     1.02e+04    0        0      159     
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total:             4.95e+07 2.87e+07 7.97e+06 0.00e+00 0.00e+00 1.27e+03
-bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 745992 bytes
- 
+calls:  799      799     4.36e+04 2905     7756        0        0      339     
+number of processes/call -2.06e+14 1.11e+14 1.63e+13 0.00e+00 0.00e+00
+bytes total:             3.51e+07 1.46e+07 7.77e+06 0.00e+00 0.00e+00 2.71e+03
+bytes remote:            1.33e+07 2.36e+06 4.21e+06 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 294824 bytes
+
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -1095,42 +1100,62 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        21	        31
 	current total bytes		         0	         0
-	maximum total bytes		 100174464	  32932328
-	maximum total K-bytes		    100175	     32933
-	maximum total M-bytes		       101	        33
- 
- 
+	maximum total bytes		  26249856	  32932328
+	maximum total K-bytes		     26250	     32933
+	maximum total M-bytes		        27	        33
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-        S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov,
-    F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-         P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein,
-    D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:       16.8s     wall:       24.0s
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        4.7s     wall:        4.7s
diff --git a/QA/tests/cosmo_h2cco2mg_ecp/cosmo_h2cco2mg_ecp.out b/QA/tests/cosmo_h2cco2mg_ecp/cosmo_h2cco2mg_ecp.out
index 45899f0073a..3906dc8b297 100644
--- a/QA/tests/cosmo_h2cco2mg_ecp/cosmo_h2cco2mg_ecp.out
+++ b/QA/tests/cosmo_h2cco2mg_ecp/cosmo_h2cco2mg_ecp.out
@@ -1,6 +1,5 @@
- argument  1 = cosmo_h2cco2mg_ecp.nw
-All connections between all procs tested: SUCCESS
- 
+ argument  1 = ./cosmo_h2cco2mg_ecp.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -44,26 +43,26 @@ task scf gradient
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.5
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2013
+
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -79,20 +78,21 @@ task scf gradient
            Job information
            ---------------
 
-    hostname        = arcen
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Thu Oct 16 13:07:09 2014
-
-    compiled        = Thu_Oct_16_12:14:56_2014
-    source          = /home/d3y133/nwchem-dev/nwchem-newest
-    nwchem branch   = Development
-    nwchem revision = 26300
-    ga revision     = 10506
-    input           = cosmo_h2cco2mg_ecp.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:56:27 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_h2cco2mg_ecp.nw
     prefix          = cosmo_h2cco2mg_dat.
     data base       = ./cosmo_h2cco2mg_dat.db
     status          = startup
-    nproc           =        1
+    nproc           =        4
     time left       =     -1s
 
 
@@ -110,35 +110,37 @@ task scf gradient
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
  Turning off AUTOSYM since
  SYMMETRY directive was detected!
- 
+
 
           ------
           auto-z
           ------
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 mg                  12.0000     0.00000000     0.00000000    -1.56993190
@@ -148,15 +150,15 @@ task scf gradient
     5 c                    6.0000     0.00000000     0.00000000     1.97380608
     6 h                    1.0000     0.00000000    -0.92756722     2.51241846
     7 h                    1.0000     0.00000000     0.92756722     2.51241846
- 
+
       Atomic Mass 
       ----------- 
- 
+
       mg                23.985040
       o                 15.994910
       c                 12.000000
       h                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)     189.8004546191
 
@@ -165,14 +167,14 @@ task scf gradient
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       1.83264
@@ -207,15 +209,15 @@ task scf gradient
    30 Torsion                  2     4     1     3         180.00000
    31 Torsion                  2     4     5     6           0.00000
    32 Torsion                  2     4     5     7         180.00000
-   33 Torsion                  3     1     2     4           0.00000
+   33 Torsion                  3     1     2     4          -0.00000
    34 Torsion                  3     1     5     6         180.00000
    35 Torsion                  3     1     5     7           0.00000
    36 Torsion                  3     4     5     6         180.00000
    37 Torsion                  3     4     5     7           0.00000
    38 Torsion                  1     4     6     5         180.00000
    39 Torsion                  1     4     7     5         180.00000
- 
- 
+
+
             XYZ format geometry
             -------------------
      7
@@ -227,7 +229,7 @@ task scf gradient
  c                     0.00000000     0.00000000     1.97380608
  h                     0.00000000    -0.92756722     2.51241846
  h                     0.00000000     0.92756722     2.51241846
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -281,9 +283,9 @@ task scf gradient
   1 S  1.87311370E+01  0.033495
   1 S  2.82539370E+00  0.234727
   1 S  6.40121700E-01  0.813757
- 
+
   2 S  1.61277800E-01  1.000000
- 
+
   c (Carbon)
   ----------
             Exponent  Coefficients 
@@ -294,21 +296,21 @@ task scf gradient
   1 S  2.92101550E+01  0.232184
   1 S  9.28666300E+00  0.467941
   1 S  3.16392700E+00  0.362312
- 
+
   2 S  7.86827240E+00 -0.119332
   2 S  1.88128850E+00 -0.160854
   2 S  5.44249300E-01  1.143456
- 
+
   3 P  7.86827240E+00  0.068999
   3 P  1.88128850E+00  0.316424
   3 P  5.44249300E-01  0.744308
- 
+
   4 S  1.68714400E-01  1.000000
- 
+
   5 P  1.68714400E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   mg (Magnesium)
   --------------
             Exponent  Coefficients 
@@ -316,15 +318,15 @@ task scf gradient
   1 S  2.42571930E+00  0.026764
   1 S  8.22625000E-01 -0.223880
   1 S  1.07749000E-01  0.620464
- 
+
   2 S  3.94850000E-02  1.000000
- 
+
   3 P  7.69047000E-01 -0.036648
   3 P  1.88675000E-01  0.243145
   3 P  7.51010000E-02  0.554784
- 
+
   4 P  2.94970000E-02  1.000000
- 
+
   o (Oxygen)
   ----------
             Exponent  Coefficients 
@@ -332,17 +334,17 @@ task scf gradient
   1 S  4.71055180E+01 -0.014408
   1 S  5.91134600E+00  0.129568
   1 S  9.76483000E-01 -0.563118
- 
+
   2 S  2.96070000E-01  1.000000
- 
+
   3 P  1.66922190E+01  0.044856
   3 P  3.90070200E+00  0.222613
   3 P  1.07825300E+00  0.500188
- 
+
   4 P  2.84189000E-01  1.000000
- 
+
   5 P  7.02000000E-02  1.000000
- 
+
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -375,25 +377,25 @@ task scf gradient
                 -----
   mg (Magnesium) Replaces    10 electrons
   ---------------------------------------
-          R-exponent    Exponent     Coefficients 
+             Channel    R-exponent     Exponent     Coefficients
          ------------ ---------------------------------------------------------
-  1 U-s      2.00        1.732000      14.676000
- 
-  2 U-p      2.00        1.115000       5.175700
- 
-  3 U-d      2.00        1.203000      -1.816000
- 
+  1 U-s       Both         2.00        1.732000      14.676000
+
+  2 U-p       Both         2.00        1.115000       5.175700
+
+  3 U-d       Both         2.00        1.203000      -1.816000
+
   o (Oxygen) Replaces     2 electrons
   -----------------------------------
-          R-exponent    Exponent     Coefficients 
+             Channel    R-exponent     Exponent     Coefficients
          ------------ ---------------------------------------------------------
-  1 U-s      2.00       10.445670      50.771069
- 
-  2 U-p      2.00       18.045174      -4.903551
- 
-  3 U-d      2.00        8.164798      -3.312124
- 
- 
+  1 U-s       Both         2.00       10.445670      50.771069
+
+  2 U-p       Both         2.00       18.045174      -4.903551
+
+  3 U-d       Both         2.00        8.164798      -3.312124
+
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -407,21 +409,6 @@ task scf gradient
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  2.000  1.638
-    2  6.000  1.720
-    3  6.000  1.720
-    4  6.000  2.000
-    5  6.000  2.000
-    6  1.000  1.300
-    7  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -435,7 +422,7 @@ task scf gradient
      6    0.00000000   -1.75284788    4.74778245     1.300
      7    0.00000000    1.75284788    4.74778245     1.300
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
     1 (     20,     0 )       0
@@ -446,16 +433,31 @@ task scf gradient
     6 (     16,     0 )       0
     7 (     16,     0 )       0
  number of -cosmo- surface points =      116
- molecular surface =      5.232 angstrom**2
- molecular volume  =      3.061 angstrom**3
- G(cav/disp)       =      0.886 kcal/mol
+ molecular surface =    104.636 angstrom**2
+ molecular volume  =     61.213 angstrom**3
+ G(cav/disp)       =      1.383 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  2.000  1.638
+    2  6.000  1.720
+    3  6.000  1.720
+    4  6.000  2.000
+    5  6.000  2.000
+    6  1.000  1.300
+    7  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
                                  NWChem SCF Module
                                  -----------------
- 
- 
+
+
 
   ao basis        = "ao basis"
   functions       =    64
@@ -483,12 +485,12 @@ task scf gradient
 
  Forming initial guess at       0.1s
 
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:        -111.84313933
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -497,9 +499,9 @@ task scf gradient
  2-e energy   =     135.852580
  HOMO         =      -0.248490
  LUMO         =      -0.133298
- 
 
- Starting SCF solution at       0.4s
+
+ Starting SCF solution at       0.2s
 
 
 
@@ -514,457 +516,457 @@ task scf gradient
      COSMO gas phase
 
  Integral file          = ./cosmo_h2cco2mg_dat.aoints.0
- Record size in doubles =    65536    No. of integs per rec  =    43688
- Max. records in memory =       70    Max. records in file   = ********
- No. of bits per label  =        8    No. of bits per value  =       64
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     20        Max. records in file   = 120030
+ No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 1.077D+05 #integrals = 1.123D+06 #direct =  0.0% #cached =100.0%
 
 
+File balance: exchanges=     4  moved=     5  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -109.0401915094  1.41D+00  3.81D-01      0.9
-                 2     -109.1463436348  3.31D-01  9.20D-02      1.0
-                 3     -109.1576020903  2.36D-02  7.87D-03      1.1
-                 4     -109.1577439139  5.36D-04  1.17D-04      1.2
-                 5     -109.1577439693  9.65D-06  3.47D-06      1.3
+                 1     -109.0401915093  1.41D+00  3.81D-01      0.4
+                 2     -109.1463436347  3.31D-01  9.20D-02      0.5
+                 3     -109.1576020903  2.36D-02  7.87D-03      0.6
+                 4     -109.1577439139  5.36D-04  1.17D-04      0.8
+                 5     -109.1577439693  9.65D-06  3.47D-06      0.9
      COSMO solvation phase
  Alternative 1
- -atmefc- energy =       0.738946044264
- -elcefc- energy =      -0.991808561493
- -efcefc- energy =       0.126431258615
+ -atmefc- energy =       0.727974540152
+ -elcefc- energy =      -0.979733616466
+ -efcefc- energy =       0.125879538157
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.126431258615
- -allefc- energy =      -0.252862517229     -0.252862517229
- -ecos  - energy =       0.865377302879
+ -solnrg- energy =      -0.125879538157
+ -allefc- energy =      -0.251759076314     -0.251759076314
+ -ecos  - energy =       0.853854078309
  Alternative 2
- -atmefc- energy =       0.738946044264
- -elcefc- energy =      -0.991808561493
- -allefc- energy =      -0.252862517229
- -solnrg- energy =      -0.126431258615
- -ecos  - energy =       0.865377302879
+ -atmefc- energy =       0.727974540152
+ -elcefc- energy =      -0.979733616466
+ -allefc- energy =      -0.251759076314
+ -solnrg- energy =      -0.125879538157
+ -ecos  - energy =       0.853854078309
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -109.2841752280  3.10D-01  1.35D-01      1.5
+                 1     -109.2836235075  3.02D-01  1.33D-01      0.9
  Alternative 1
- -atmefc- energy =       0.802914104298
- -elcefc- energy =      -1.116488175103
- -efcefc- energy =       0.156787035403
+ -atmefc- energy =       0.789213277219
+ -elcefc- energy =      -1.098942265311
+ -efcefc- energy =       0.154864494046
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.156787035403
- -allefc- energy =      -0.313574070805     -0.313574070805
- -ecos  - energy =       0.959701139700
+ -solnrg- energy =      -0.154864494046
+ -allefc- energy =      -0.309728988092     -0.309728988092
+ -ecos  - energy =       0.944077771265
  Alternative 2
- -atmefc- energy =       0.802914104298
- -elcefc- energy =      -1.116488175103
- -allefc- energy =      -0.313574070805
- -solnrg- energy =      -0.156787035403
- -ecos  - energy =       0.959701139700
+ -atmefc- energy =       0.789213277219
+ -elcefc- energy =      -1.098942265311
+ -allefc- energy =      -0.309728988092
+ -solnrg- energy =      -0.154864494046
+ -ecos  - energy =       0.944077771265
  Alternative 1
- -atmefc- energy =       0.824446038707
- -elcefc- energy =      -1.163623185698
- -efcefc- energy =       0.169588573495
+ -atmefc- energy =       0.809380845283
+ -elcefc- energy =      -1.143015781600
+ -efcefc- energy =       0.166817468159
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.169588573495
- -allefc- energy =      -0.339177146991     -0.339177146991
- -ecos  - energy =       0.994034612202
+ -solnrg- energy =      -0.166817468159
+ -allefc- energy =      -0.333634936318     -0.333634936318
+ -ecos  - energy =       0.976198313442
  Alternative 2
- -atmefc- energy =       0.824446038707
- -elcefc- energy =      -1.163623185698
- -allefc- energy =      -0.339177146991
- -solnrg- energy =      -0.169588573495
- -ecos  - energy =       0.994034612202
-                 2     -109.3070650395  1.32D-01  3.10D-02      2.0
+ -atmefc- energy =       0.809380845283
+ -elcefc- energy =      -1.143015781600
+ -allefc- energy =      -0.333634936318
+ -solnrg- energy =      -0.166817468159
+ -ecos  - energy =       0.976198313442
+                 2     -109.3054665187  1.29D-01  3.03D-02      1.1
  Alternative 1
- -atmefc- energy =       0.809031632769
- -elcefc- energy =      -1.152101923833
- -efcefc- energy =       0.171535145532
+ -atmefc- energy =       0.796020227171
+ -elcefc- energy =      -1.134481252154
+ -efcefc- energy =       0.169230512492
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.171535145532
- -allefc- energy =      -0.343070291064     -0.343070291064
- -ecos  - energy =       0.980566778301
+ -solnrg- energy =      -0.169230512492
+ -allefc- energy =      -0.338461024983     -0.338461024983
+ -ecos  - energy =       0.965250739663
  Alternative 2
- -atmefc- energy =       0.809031632769
- -elcefc- energy =      -1.152101923833
- -allefc- energy =      -0.343070291064
- -solnrg- energy =      -0.171535145532
- -ecos  - energy =       0.980566778301
-                 3     -109.3087173555  1.58D-02  6.48D-03      2.2
+ -atmefc- energy =       0.796020227171
+ -elcefc- energy =      -1.134481252154
+ -allefc- energy =      -0.338461024983
+ -solnrg- energy =      -0.169230512492
+ -ecos  - energy =       0.965250739663
+                 3     -109.3070435608  8.87D-03  3.89D-03      1.2
  Alternative 1
- -atmefc- energy =       0.806604381196
- -elcefc- energy =      -1.152061827690
- -efcefc- energy =       0.172728723247
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.172728723247
- -allefc- energy =      -0.345457446493     -0.345457446493
- -ecos  - energy =       0.979333104443
+ -atmefc- energy =       0.793671789192
+ -elcefc- energy =      -1.133310185131
+ -efcefc- energy =       0.169819197970
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.169819197970
+ -allefc- energy =      -0.339638395939     -0.339638395939
+ -ecos  - energy =       0.963490987161
  Alternative 2
- -atmefc- energy =       0.806604381196
- -elcefc- energy =      -1.152061827690
- -allefc- energy =      -0.345457446493
- -solnrg- energy =      -0.172728723247
- -ecos  - energy =       0.979333104443
-                 4     -109.3087755241  3.22D-03  1.33D-03      2.6
+ -atmefc- energy =       0.793671789192
+ -elcefc- energy =      -1.133310185131
+ -allefc- energy =      -0.339638395939
+ -solnrg- energy =      -0.169819197970
+ -ecos  - energy =       0.963490987161
+                 4     -109.3070632068  2.03D-03  9.10D-04      1.4
  Alternative 1
- -atmefc- energy =       0.805789979398
- -elcefc- energy =      -1.151750409843
- -efcefc- energy =       0.172980215223
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.172980215223
- -allefc- energy =      -0.345960430445     -0.345960430445
- -ecos  - energy =       0.978770194620
+ -atmefc- energy =       0.793105897544
+ -elcefc- energy =      -1.133015057424
+ -efcefc- energy =       0.169954579940
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.169954579940
+ -allefc- energy =      -0.339909159880     -0.339909159880
+ -ecos  - energy =       0.963060477484
  Alternative 2
- -atmefc- energy =       0.805789979398
- -elcefc- energy =      -1.151750409843
- -allefc- energy =      -0.345960430445
- -solnrg- energy =      -0.172980215223
- -ecos  - energy =       0.978770194620
-                 5     -109.3087780841  8.22D-04  3.44D-04      3.0
+ -atmefc- energy =       0.793105897544
+ -elcefc- energy =      -1.133015057424
+ -allefc- energy =      -0.339909159880
+ -solnrg- energy =      -0.169954579940
+ -ecos  - energy =       0.963060477484
+                 5     -109.3070642213  5.04D-04  2.26D-04      1.6
  Alternative 1
- -atmefc- energy =       0.805561560750
- -elcefc- energy =      -1.151640325858
- -efcefc- energy =       0.173039382554
+ -atmefc- energy =       0.792966057517
+ -elcefc- energy =      -1.132940623275
+ -efcefc- energy =       0.169987282879
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.173039382554
- -allefc- energy =      -0.346078765108     -0.346078765108
- -ecos  - energy =       0.978600943304
+ -solnrg- energy =      -0.169987282879
+ -allefc- energy =      -0.339974565758     -0.339974565758
+ -ecos  - energy =       0.962953340396
  Alternative 2
- -atmefc- energy =       0.805561560750
- -elcefc- energy =      -1.151640325858
- -allefc- energy =      -0.346078765108
- -solnrg- energy =      -0.173039382554
- -ecos  - energy =       0.978600943304
-                 6     -109.3087782492  2.10D-04  8.95D-05      3.3
+ -atmefc- energy =       0.792966057517
+ -elcefc- energy =      -1.132940623275
+ -allefc- energy =      -0.339974565758
+ -solnrg- energy =      -0.169987282879
+ -ecos  - energy =       0.962953340396
+                 6     -109.3070642837  1.25D-04  5.63D-05      1.8
  Alternative 1
- -atmefc- energy =       0.805501953889
- -elcefc- energy =      -1.151609668701
- -efcefc- energy =       0.173053857406
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.173053857406
- -allefc- energy =      -0.346107714812     -0.346107714812
- -ecos  - energy =       0.978555811295
+ -atmefc- energy =       0.792932157425
+ -elcefc- energy =      -1.132922677908
+ -efcefc- energy =       0.169995260242
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.169995260242
+ -allefc- energy =      -0.339990520484     -0.339990520484
+ -ecos  - energy =       0.962927417666
  Alternative 2
- -atmefc- energy =       0.805501953889
- -elcefc- energy =      -1.151609668701
- -allefc- energy =      -0.346107714812
- -solnrg- energy =      -0.173053857406
- -ecos  - energy =       0.978555811295
-                 7     -109.3087782599  5.42D-05  2.54D-05      3.6
+ -atmefc- energy =       0.792932157425
+ -elcefc- energy =      -1.132922677908
+ -allefc- energy =      -0.339990520484
+ -solnrg- energy =      -0.169995260242
+ -ecos  - energy =       0.962927417666
+                 7     -109.3070642875  3.14D-05  1.54D-05      1.9
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =      -109.1577439693
-                 sol phase energy =      -109.3087782599
- (electrostatic) solvation energy =         0.1510342906 (   94.78 kcal/mol)
+                 sol phase energy =      -109.3070642875
+ (electrostatic) solvation energy =         0.1493203183 (   93.70 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -109.308778259906
-      One-electron energy =   -344.429323951141
-      Two-electron energy =    141.457763273870
+         Total SCF energy =   -109.307064287532
+      One-electron energy =   -344.399290242985
+      Two-electron energy =    141.445071931716
  Nuclear repulsion energy =     92.684226606071
-             COSMO energy =      0.978555811295
+             COSMO energy =      0.962927417666
 
-        Time for solution =      3.3s
+        Time for solution =      1.7s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1  -11.3193
-    2  -11.1633
-    3   -1.3793
-    4   -1.2592
-    5   -0.9695
-    6   -0.7041
-    7   -0.6177
-    8   -0.6173
-    9   -0.5693
-   10   -0.5130
-   11   -0.4782
-   12   -0.4379
-   13   -0.4337
-   14   -0.2950
-   15    0.0529
-   16    0.0710
-   17    0.0755
-   18    0.1116
-   19    0.2139
-   20    0.2261
-   21    0.2358
+    1  -11.3186
+    2  -11.1615
+    3   -1.3800
+    4   -1.2600
+    5   -0.9677
+    6   -0.7042
+    7   -0.6178
+    8   -0.6170
+    9   -0.5695
+   10   -0.5122
+   11   -0.4790
+   12   -0.4394
+   13   -0.4345
+   14   -0.2933
+   15    0.0511
+   16    0.0703
+   17    0.0740
+   18    0.1119
+   19    0.2126
+   20    0.2269
+   21    0.2361
    22    0.2404
-   23    0.2460
-   24    0.2688
- 
+   23    0.2453
+   24    0.2679
+
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
- 
- Vector    3  Occ=2.000000D+00  E=-1.379310D+00
-              MO Center= -5.4D-17, -3.7D-12,  3.7D-02, r^2= 1.2D+00
+
+ Vector    3  Occ=2.000000D+00  E=-1.379978D+00
+              MO Center= -5.9D-17,  3.0D-13,  3.5D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10     -0.281470  2 O  s                 21     -0.281470  3 O  s          
-     9      0.269304  2 O  s                 20      0.269304  3 O  s          
-    32     -0.206717  4 C  s          
- 
- Vector    4  Occ=2.000000D+00  E=-1.259152D+00
-              MO Center= -1.7D-16,  3.4D-12, -2.3D-02, r^2= 1.5D+00
+    10     -0.282151  2 O  s                 21     -0.282151  3 O  s          
+     9      0.269483  2 O  s                 20      0.269483  3 O  s          
+    32     -0.206085  4 C  s          
+
+ Vector    4  Occ=2.000000D+00  E=-1.260041D+00
+              MO Center= -5.8D-17, -2.2D-13, -2.5D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.361531  2 O  s                 21     -0.361531  3 O  s          
-     9     -0.310419  2 O  s                 20      0.310419  3 O  s          
-    34     -0.183471  4 C  py         
- 
- Vector    5  Occ=2.000000D+00  E=-9.695150D-01
-              MO Center=  4.5D-18,  9.5D-15,  1.4D+00, r^2= 1.3D+00
+    10      0.361853  2 O  s                 21     -0.361853  3 O  s          
+     9     -0.310477  2 O  s                 20      0.310477  3 O  s          
+    34     -0.182776  4 C  py         
+
+ Vector    5  Occ=2.000000D+00  E=-9.677096D-01
+              MO Center= -5.5D-17,  7.7D-14,  1.4D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.318470  5 C  s                 51      0.283842  5 C  s          
-    35      0.227199  4 C  pz                32      0.218538  4 C  s          
-    46     -0.175301  5 C  s          
- 
- Vector    6  Occ=2.000000D+00  E=-7.040586D-01
-              MO Center=  7.5D-17, -1.6D-12,  8.5D-01, r^2= 3.1D+00
+    47      0.318467  5 C  s                 51      0.283812  5 C  s          
+    35      0.226654  4 C  pz                32      0.220058  4 C  s          
+    46     -0.175096  5 C  s          
+
+ Vector    6  Occ=2.000000D+00  E=-7.041795D-01
+              MO Center= -7.3D-17,  2.8D-13,  8.2D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.262316  4 C  s                 10     -0.234688  2 O  s          
-    21     -0.234688  3 O  s                 50     -0.204784  5 C  pz         
-    36      0.194676  4 C  s                 12      0.186107  2 O  py         
-    23     -0.186107  3 O  py         
- 
- Vector    7  Occ=2.000000D+00  E=-6.177077D-01
-              MO Center= -1.1D-17, -8.3D-12,  6.5D-01, r^2= 2.7D+00
+    32      0.261348  4 C  s                 10     -0.235735  2 O  s          
+    21     -0.235735  3 O  s                 50     -0.200100  5 C  pz         
+    12      0.189229  2 O  py                23     -0.189229  3 O  py         
+    36      0.188303  4 C  s          
+
+ Vector    7  Occ=2.000000D+00  E=-6.177968D-01
+              MO Center=  1.2D-16,  3.1D-11,  6.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.303741  4 C  py                13     -0.258244  2 O  pz         
-    24      0.258244  3 O  pz                49      0.247182  5 C  py         
-    16     -0.195112  2 O  pz                27      0.195112  3 O  pz         
-    10      0.150358  2 O  s                 21     -0.150358  3 O  s          
- 
- Vector    8  Occ=2.000000D+00  E=-6.173257D-01
-              MO Center= -1.6D-17,  7.6D-12,  8.7D-01, r^2= 2.7D+00
+    34      0.306237  4 C  py                13     -0.261415  2 O  pz         
+    24      0.261415  3 O  pz                49      0.241661  5 C  py         
+    16     -0.198688  2 O  pz                27      0.198688  3 O  pz         
+
+ Vector    8  Occ=2.000000D+00  E=-6.169993D-01
+              MO Center=  2.4D-18, -3.1D-11,  8.9D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.305583  4 C  pz                50     -0.272730  5 C  pz         
-    12     -0.253800  2 O  py                23      0.253800  3 O  py         
-    15     -0.182849  2 O  py                26      0.182849  3 O  py         
-    51     -0.153218  5 C  s          
- 
- Vector    9  Occ=2.000000D+00  E=-5.692719D-01
-              MO Center= -2.2D-16, -2.8D-12,  1.9D-01, r^2= 1.8D+00
+    35      0.303365  4 C  pz                50     -0.274399  5 C  pz         
+    12     -0.251775  2 O  py                23      0.251775  3 O  py         
+    15     -0.182162  2 O  py                26      0.182162  3 O  py         
+    51     -0.155562  5 C  s          
+
+ Vector    9  Occ=2.000000D+00  E=-5.695016D-01
+              MO Center= -1.5D-16,  9.7D-14,  1.8D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      0.325699  2 O  px                22      0.325699  3 O  px         
-    33      0.282153  4 C  px                14      0.246811  2 O  px         
-    25      0.246811  3 O  px                37      0.156622  4 C  px         
- 
- Vector   10  Occ=2.000000D+00  E=-5.130050D-01
-              MO Center=  1.5D-16, -3.0D-13,  1.4D+00, r^2= 2.9D+00
+    11      0.326914  2 O  px                22      0.326914  3 O  px         
+    33      0.280844  4 C  px                14      0.248843  2 O  px         
+    25      0.248843  3 O  px                37      0.153390  4 C  px         
+
+ Vector   10  Occ=2.000000D+00  E=-5.121779D-01
+              MO Center= -3.8D-18, -3.5D-13,  1.5D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.342261  5 C  py                61     -0.205664  6 H  s          
-    63      0.205664  7 H  s                 34     -0.201836  4 C  py         
-    62     -0.177563  6 H  s                 64      0.177563  7 H  s          
-    13      0.172552  2 O  pz                24     -0.172552  3 O  pz         
-    53      0.170550  5 C  py                12      0.154797  2 O  py         
- 
- Vector   11  Occ=2.000000D+00  E=-4.782360D-01
-              MO Center= -2.3D-17, -3.0D-12,  2.5D-01, r^2= 2.4D+00
+    49      0.346335  5 C  py                61     -0.207501  6 H  s          
+    63      0.207501  7 H  s                 34     -0.196129  4 C  py         
+    62     -0.179097  6 H  s                 64      0.179097  7 H  s          
+    53      0.171449  5 C  py                13      0.167514  2 O  pz         
+    24     -0.167514  3 O  pz                12      0.154358  2 O  py         
+
+ Vector   11  Occ=2.000000D+00  E=-4.789540D-01
+              MO Center= -1.6D-16, -1.7D-12,  2.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.355370  2 O  pz                24      0.355370  3 O  pz         
-    16      0.284081  2 O  pz                27      0.284081  3 O  pz         
-    50      0.238147  5 C  pz                35     -0.236613  4 C  pz         
-     1     -0.197175  1 Mg s          
- 
- Vector   12  Occ=2.000000D+00  E=-4.379015D-01
-              MO Center= -6.3D-16,  2.0D-12, -1.1D-01, r^2= 2.0D+00
+    13      0.353951  2 O  pz                24      0.353951  3 O  pz         
+    16      0.283462  2 O  pz                27      0.283462  3 O  pz         
+    50      0.239865  5 C  pz                35     -0.237564  4 C  pz         
+     1     -0.198116  1 Mg s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.393909D-01
+              MO Center= -2.2D-16, -6.8D-14, -1.1D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      0.424208  2 O  px                22     -0.424208  3 O  px         
-    14      0.362833  2 O  px                25     -0.362833  3 O  px         
- 
- Vector   13  Occ=2.000000D+00  E=-4.337428D-01
-              MO Center=  5.6D-16,  5.4D-12,  4.1D-03, r^2= 2.3D+00
+    11      0.424089  2 O  px                22     -0.424089  3 O  px         
+    14      0.363021  2 O  px                25     -0.363021  3 O  px         
+
+ Vector   13  Occ=2.000000D+00  E=-4.344838D-01
+              MO Center=  1.9D-16,  1.5D-12,  5.8D-03, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.364802  2 O  py                23      0.364802  3 O  py         
-    15      0.316410  2 O  py                26      0.316410  3 O  py         
-    13     -0.233461  2 O  pz                24      0.233461  3 O  pz         
-    16     -0.209832  2 O  pz                27      0.209832  3 O  pz         
- 
- Vector   14  Occ=2.000000D+00  E=-2.950377D-01
-              MO Center= -9.8D-17,  7.9D-13,  1.3D+00, r^2= 2.1D+00
+    12      0.364670  2 O  py                23      0.364670  3 O  py         
+    15      0.316423  2 O  py                26      0.316423  3 O  py         
+    13     -0.233510  2 O  pz                24      0.233510  3 O  pz         
+    16     -0.209795  2 O  pz                27      0.209795  3 O  pz         
+
+ Vector   14  Occ=2.000000D+00  E=-2.932577D-01
+              MO Center=  7.2D-16, -6.0D-14,  1.3D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.439374  5 C  px                48      0.419652  5 C  px         
-    33      0.226846  4 C  px                14     -0.210520  2 O  px         
-    25     -0.210520  3 O  px                11     -0.208392  2 O  px         
-    22     -0.208392  3 O  px         
- 
- Vector   15  Occ=0.000000D+00  E= 5.291741D-02
-              MO Center=  5.9D-16, -1.4D-13, -3.2D+00, r^2= 6.4D+00
+    52      0.437437  5 C  px                48      0.420043  5 C  px         
+    33      0.231356  4 C  px                14     -0.209388  2 O  px         
+    25     -0.209388  3 O  px                11     -0.206898  2 O  px         
+    22     -0.206898  3 O  px         
+
+ Vector   15  Occ=0.000000D+00  E= 5.105505D-02
+              MO Center=  5.7D-16,  4.1D-13, -3.2D+00, r^2= 6.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.921627  1 Mg s                  8     -0.793794  1 Mg pz         
-    19      0.234630  2 O  pz                30      0.234630  3 O  pz         
-     1      0.191990  1 Mg s                 51     -0.192545  5 C  s          
-    39      0.159346  4 C  pz                 5      0.155843  1 Mg pz         
- 
- Vector   16  Occ=0.000000D+00  E= 7.102260D-02
-              MO Center= -6.6D-16,  2.7D-14, -2.0D+00, r^2= 1.4D+01
+     2      0.921334  1 Mg s                  8     -0.782885  1 Mg pz         
+    19      0.231128  2 O  pz                30      0.231128  3 O  pz         
+     1      0.194577  1 Mg s                 51     -0.194223  5 C  s          
+    39      0.160636  4 C  pz         
+
+ Vector   16  Occ=0.000000D+00  E= 7.032424D-02
+              MO Center=  1.3D-15,  5.6D-14, -2.0D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.250025  1 Mg px                17     -0.179354  2 O  px         
-    28     -0.179354  3 O  px         
- 
- Vector   17  Occ=0.000000D+00  E= 7.547178D-02
-              MO Center= -2.6D-17, -3.5D-13, -2.2D+00, r^2= 1.5D+01
+     6      1.249268  1 Mg px                17     -0.181222  2 O  px         
+    28     -0.181222  3 O  px         
+
+ Vector   17  Occ=0.000000D+00  E= 7.404186D-02
+              MO Center=  2.9D-15, -2.7D-13, -2.2D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.466447  1 Mg py                18     -0.366552  2 O  py         
-    29     -0.366552  3 O  py                19     -0.154603  2 O  pz         
-    30      0.154603  3 O  pz         
- 
- Vector   18  Occ=0.000000D+00  E= 1.116248D-01
-              MO Center=  6.6D-17,  1.5D-13, -5.2D-01, r^2= 1.2D+01
+     7      1.461500  1 Mg py                18     -0.365957  2 O  py         
+    29     -0.365957  3 O  py         
+
+ Vector   18  Occ=0.000000D+00  E= 1.118776D-01
+              MO Center= -3.4D-15,  3.9D-14, -5.9D-01, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.076053  1 Mg pz                 2      0.837239  1 Mg s          
-    51     -0.356539  5 C  s                  5     -0.234919  1 Mg pz         
-    36     -0.226240  4 C  s                 10     -0.194460  2 O  s          
-    21     -0.194460  3 O  s                 19      0.160278  2 O  pz         
-    30      0.160278  3 O  pz                 1      0.153095  1 Mg s          
- 
- Vector   19  Occ=0.000000D+00  E= 2.138854D-01
-              MO Center=  2.7D-16,  1.2D-12, -1.5D+00, r^2= 8.5D+00
+     8      1.089730  1 Mg pz                 2      0.809939  1 Mg s          
+    51     -0.347392  5 C  s                  5     -0.240715  1 Mg pz         
+    36     -0.209663  4 C  s                 10     -0.194579  2 O  s          
+    21     -0.194579  3 O  s                  1      0.158009  1 Mg s          
+
+ Vector   19  Occ=0.000000D+00  E= 2.125872D-01
+              MO Center= -2.2D-15,  2.3D-13, -1.5D+00, r^2= 8.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.804915  1 Mg s                  5      0.801900  1 Mg pz         
-    18     -0.610890  2 O  py                29      0.610890  3 O  py         
-     8     -0.581253  1 Mg pz                 1     -0.483274  1 Mg s          
-    19      0.321345  2 O  pz                30      0.321345  3 O  pz         
-    39     -0.173162  4 C  pz                54     -0.154013  5 C  pz         
- 
- Vector   20  Occ=0.000000D+00  E= 2.261342D-01
-              MO Center=  3.2D-16, -1.9D-12,  4.5D-01, r^2= 9.9D+00
+     2      0.827749  1 Mg s                  5      0.813799  1 Mg pz         
+    18     -0.605124  2 O  py                29      0.605124  3 O  py         
+     8     -0.578518  1 Mg pz                 1     -0.482379  1 Mg s          
+    19      0.328689  2 O  pz                30      0.328689  3 O  pz         
+    39     -0.155115  4 C  pz         
+
+ Vector   20  Occ=0.000000D+00  E= 2.269033D-01
+              MO Center=  9.1D-15, -5.8D-13,  4.4D-01, r^2= 9.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.958634  2 O  py                29      0.958634  3 O  py         
-    19     -0.769954  2 O  pz                30      0.769954  3 O  pz         
-     7     -0.405036  1 Mg py                38     -0.376236  4 C  py         
-    15     -0.263717  2 O  py                26     -0.263717  3 O  py         
-    53     -0.257312  5 C  py         
- 
- Vector   21  Occ=0.000000D+00  E= 2.357941D-01
-              MO Center=  1.2D-16,  7.4D-13,  1.2D-01, r^2= 7.7D+00
+    18      0.958782  2 O  py                29      0.958782  3 O  py         
+    19     -0.760268  2 O  pz                30      0.760268  3 O  pz         
+     7     -0.388297  1 Mg py                38     -0.375113  4 C  py         
+    15     -0.264134  2 O  py                26     -0.264134  3 O  py         
+    53     -0.254429  5 C  py         
+
+ Vector   21  Occ=0.000000D+00  E= 2.360699D-01
+              MO Center= -3.7D-15, -2.0D-12,  9.8D-02, r^2= 7.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.897399  2 O  px                28      0.897399  3 O  px         
-    37     -0.882031  4 C  px                 6     -0.711224  1 Mg px         
-    52      0.409342  5 C  px                33     -0.367895  4 C  px         
- 
- Vector   22  Occ=0.000000D+00  E= 2.403665D-01
-              MO Center= -4.1D-16,  2.3D-12, -5.4D-01, r^2= 9.2D+00
+    17      0.899201  2 O  px                28      0.899201  3 O  px         
+    37     -0.878106  4 C  px                 6     -0.723566  1 Mg px         
+    52      0.405924  5 C  px                33     -0.363398  4 C  px         
+
+ Vector   22  Occ=0.000000D+00  E= 2.404067D-01
+              MO Center= -9.0D-17,  2.4D-12, -5.0D-01, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.136950  4 C  s                 19     -0.937620  2 O  pz         
-    30     -0.937620  3 O  pz                 2     -0.898519  1 Mg s          
-    18     -0.771385  2 O  py                29      0.771385  3 O  py         
-    51      0.676444  5 C  s                  5     -0.353986  1 Mg pz         
-     8      0.330907  1 Mg pz                39     -0.329254  4 C  pz         
- 
- Vector   23  Occ=0.000000D+00  E= 2.459503D-01
-              MO Center= -6.1D-16, -1.5D-12, -1.2D-01, r^2= 8.5D+00
+    36      1.152903  4 C  s                 19     -0.939971  2 O  pz         
+    30     -0.939971  3 O  pz                 2     -0.909522  1 Mg s          
+    18     -0.772885  2 O  py                29      0.772885  3 O  py         
+    51      0.673922  5 C  s                  5     -0.342867  1 Mg pz         
+    39     -0.321672  4 C  pz                 8      0.311215  1 Mg pz         
+
+ Vector   23  Occ=0.000000D+00  E= 2.453439D-01
+              MO Center= -1.5D-14,  2.3D-12, -1.2D-01, r^2= 8.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.176514  2 O  px                28     -1.176514  3 O  px         
-    14     -0.303259  2 O  px                25      0.303259  3 O  px         
- 
- Vector   24  Occ=0.000000D+00  E= 2.688225D-01
-              MO Center= -2.4D-16, -5.3D-13, -9.8D-01, r^2= 6.3D+00
+    17      1.176369  2 O  px                28     -1.176369  3 O  px         
+    14     -0.303014  2 O  px                25      0.303014  3 O  px         
+
+ Vector   24  Occ=0.000000D+00  E= 2.678511D-01
+              MO Center=  3.6D-15, -9.0D-13, -7.9D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      1.459873  1 Mg px                17     -0.516077  2 O  px         
-    28     -0.516077  3 O  px                 6     -0.397418  1 Mg px         
-    52      0.286582  5 C  px                48      0.155664  5 C  px         
- 
- Vector   25  Occ=0.000000D+00  E= 2.702623D-01
-              MO Center=  9.6D-18, -1.2D-12, -7.0D-01, r^2= 1.1D+01
+     7      1.156071  1 Mg py                18     -1.060068  2 O  py         
+    29     -1.060068  3 O  py                19     -0.932807  2 O  pz         
+    30      0.932807  3 O  pz                53     -0.706874  5 C  py         
+    62     -0.522552  6 H  s                 64      0.522552  7 H  s          
+    10     -0.344234  2 O  s                 21      0.344234  3 O  s          
+
+ Vector   25  Occ=0.000000D+00  E= 2.682826D-01
+              MO Center=  5.9D-15, -3.2D-13, -1.1D+00, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.133228  1 Mg py                18     -1.061402  2 O  py         
-    29     -1.061402  3 O  py                19     -0.948901  2 O  pz         
-    30      0.948901  3 O  pz                53     -0.745415  5 C  py         
-    62     -0.560807  6 H  s                 64      0.560807  7 H  s          
-    10     -0.335993  2 O  s                 21      0.335993  3 O  s          
- 
- Vector   26  Occ=0.000000D+00  E= 2.830523D-01
-              MO Center=  5.9D-17,  1.3D-12, -2.5D-02, r^2= 5.8D+00
+     3      1.492307  1 Mg px                17     -0.485308  2 O  px         
+    28     -0.485308  3 O  px                 6     -0.443794  1 Mg px         
+    52      0.242565  5 C  px         
+
+ Vector   26  Occ=0.000000D+00  E= 2.833854D-01
+              MO Center=  6.4D-15, -2.4D-14,  1.3D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.665795  1 Mg px                17     -0.499278  2 O  px         
-    28     -0.499278  3 O  px                52      0.499057  5 C  px         
-     3     -0.448308  1 Mg px                37     -0.411389  4 C  px         
-    14      0.394433  2 O  px                25      0.394433  3 O  px         
-    33     -0.305237  4 C  px                11      0.231353  2 O  px         
- 
- Vector   27  Occ=0.000000D+00  E= 3.144110D-01
-              MO Center= -4.7D-17,  8.0D-14,  1.0D+00, r^2= 7.9D+00
+     6      0.623316  1 Mg px                17     -0.527097  2 O  px         
+    28     -0.527097  3 O  px                52      0.526336  5 C  px         
+    37     -0.426558  4 C  px                14      0.396989  2 O  px         
+    25      0.396989  3 O  px                 3     -0.332882  1 Mg px         
+    33     -0.319718  4 C  px                11      0.232467  2 O  px         
+
+ Vector   27  Occ=0.000000D+00  E= 3.151913D-01
+              MO Center= -5.2D-15,  1.4D-13,  9.4D-01, r^2= 8.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      1.244292  6 H  s                 64      1.244292  7 H  s          
-    54     -1.186169  5 C  pz                 5     -1.112337  1 Mg pz         
-    39     -0.901952  4 C  pz                51     -0.780799  5 C  s          
-     2     -0.581698  1 Mg s                 36     -0.288481  4 C  s          
-    50     -0.195932  5 C  pz                 8      0.181814  1 Mg pz         
- 
- Vector   28  Occ=0.000000D+00  E= 3.488101D-01
-              MO Center= -5.0D-17, -1.7D-12, -6.3D-01, r^2= 8.3D+00
+    62     -1.204717  6 H  s                 64     -1.204717  7 H  s          
+    54      1.184558  5 C  pz                 5      1.154724  1 Mg pz         
+    39      0.938556  4 C  pz                51      0.704461  5 C  s          
+     2      0.567438  1 Mg s                 36      0.295979  4 C  s          
+     8     -0.196924  1 Mg pz                50      0.192954  5 C  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 3.467064D-01
+              MO Center= -2.7D-16, -5.3D-13, -6.1D-01, r^2= 8.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      1.907783  1 Mg py                19     -0.930082  2 O  pz         
-    30      0.930082  3 O  pz                53     -0.824904  5 C  py         
-    62     -0.723708  6 H  s                 64      0.723708  7 H  s          
-    18     -0.459988  2 O  py                29     -0.459988  3 O  py         
-     7     -0.353912  1 Mg py                10      0.242427  2 O  s          
- 
- Vector   29  Occ=0.000000D+00  E= 3.703313D-01
-              MO Center= -1.7D-16, -5.4D-11,  3.6D-01, r^2= 9.0D+00
+     4      1.929967  1 Mg py                19     -1.007939  2 O  pz         
+    30      1.007939  3 O  pz                53     -0.811087  5 C  py         
+    62     -0.692921  6 H  s                 64      0.692921  7 H  s          
+    18     -0.493943  2 O  py                29     -0.493943  3 O  py         
+     7     -0.317724  1 Mg py                10      0.230824  2 O  s          
+
+ Vector   29  Occ=0.000000D+00  E= 3.701828D-01
+              MO Center=  2.8D-16, -1.6D-12,  4.7D-01, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      2.702859  5 C  s                  5     -1.403704  1 Mg pz         
-    39     -1.341736  4 C  pz                62     -1.125396  6 H  s          
-    64     -1.125396  7 H  s                 36     -0.875695  4 C  s          
-    19      0.534420  2 O  pz                30      0.534420  3 O  pz         
-     8      0.480530  1 Mg pz                54     -0.327669  5 C  pz         
- 
- Vector   30  Occ=0.000000D+00  E= 3.722399D-01
-              MO Center= -4.2D-17,  5.5D-11,  1.3D+00, r^2= 7.3D+00
+    51      2.715887  5 C  s                  5     -1.368297  1 Mg pz         
+    39     -1.307083  4 C  pz                62     -1.167993  6 H  s          
+    64     -1.167993  7 H  s                 36     -0.848922  4 C  s          
+    19      0.533531  2 O  pz                30      0.533531  3 O  pz         
+     8      0.478026  1 Mg pz                 1     -0.275909  1 Mg s          
+
+ Vector   30  Occ=0.000000D+00  E= 3.733708D-01
+              MO Center= -2.7D-16,  1.1D-12,  1.4D+00, r^2= 7.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      1.552022  6 H  s                 64     -1.552022  7 H  s          
-    19     -1.402277  2 O  pz                30      1.402277  3 O  pz         
-    53      1.188337  5 C  py                 4      0.955688  1 Mg py         
-    18     -0.598630  2 O  py                29     -0.598630  3 O  py         
-     7      0.383084  1 Mg py                38     -0.236756  4 C  py         
- 
- Vector   31  Occ=0.000000D+00  E= 5.007188D-01
-              MO Center= -5.1D-17, -7.1D-13,  1.4D+00, r^2= 4.0D+00
+    62      1.578295  6 H  s                 64     -1.578295  7 H  s          
+    19     -1.369557  2 O  pz                30      1.369557  3 O  pz         
+    53      1.218346  5 C  py                 4      0.906491  1 Mg py         
+    18     -0.572527  2 O  py                29     -0.572527  3 O  py         
+     7      0.382069  1 Mg py                38     -0.240988  4 C  py         
+
+ Vector   31  Occ=0.000000D+00  E= 5.016053D-01
+              MO Center=  1.4D-16, -1.3D-13,  1.4D+00, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      4.208671  4 C  s                 54      2.559531  5 C  pz         
-    51     -2.476536  5 C  s                 39      1.325601  4 C  pz         
-     5     -0.533811  1 Mg pz                16     -0.465220  2 O  pz         
-    27     -0.465220  3 O  pz                62     -0.376241  6 H  s          
-    64     -0.376241  7 H  s                  1     -0.289328  1 Mg s          
- 
+    36      4.206877  4 C  s                 54      2.549748  5 C  pz         
+    51     -2.464936  5 C  s                 39      1.313106  4 C  pz         
+     5     -0.525715  1 Mg pz                16     -0.464220  2 O  pz         
+    27     -0.464220  3 O  pz                62     -0.374350  6 H  s          
+    64     -0.374350  7 H  s                  1     -0.285600  1 Mg s          
+
 
  center of mass
  --------------
@@ -972,48 +974,48 @@ task scf gradient
 
  moments of inertia (a.u.)
  ------------------
-         591.119585027574           0.000000000000           0.000000000000
-           0.000000000000         441.857341447478           0.000000000000
-           0.000000000000           0.000000000000         149.262243580095
- 
+         591.119585027575           0.000000000000           0.000000000000
+           0.000000000000         441.857341447479           0.000000000000
+           0.000000000000           0.000000000000         149.262243580096
+
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
     1 Mg   2     0.33   0.20 -0.00  0.14 -0.01
-    2 O    6     6.91   0.83  1.02  2.75  2.16  0.13
-    3 O    6     6.91   0.83  1.02  2.75  2.16  0.13
-    4 C    6     5.51   2.00  0.68  1.85  0.33  0.47  0.18
+    2 O    6     6.91   0.83  1.02  2.75  2.17  0.13
+    3 O    6     6.91   0.83  1.02  2.75  2.17  0.13
+    4 C    6     5.50   2.00  0.68  1.85  0.33  0.47  0.18
     5 C    6     6.66   2.00  0.62  2.07  0.60  1.32  0.06
-    6 H    1     0.85   0.52  0.32
-    7 H    1     0.85   0.52  0.32
- 
+    6 H    1     0.84   0.52  0.32
+    7 H    1     0.84   0.52  0.32
+
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
- 
+
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
      0   0 0 0      0.000000      0.000000     28.000000
- 
-     1   1 0 0      0.000000      0.000000      0.000000
+
+     1   1 0 0     -0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000
-     1   0 0 1     -5.489763      0.000000     30.564370
- 
-     2   2 0 0    -21.250560      0.000000      0.000000
+     1   0 0 1     -5.441724      0.000000     30.564370
+
+     2   2 0 0    -21.238783      0.000000      0.000000
      2   1 1 0     -0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0    -29.885964      0.000000     59.812978
+     2   1 0 1     -0.000000      0.000000      0.000000
+     2   0 2 0    -29.917920      0.000000     59.812978
      2   0 1 1      0.000000      0.000000      0.000000
-     2   0 0 2     -5.932838      0.000000    155.679086
- 
+     2   0 0 2     -5.875917      0.000000    155.679086
+
 
- Parallel integral file used      26 records with       0 large values
+ Parallel integral file used      28 records with       0 large values
 
                               NWChem Gradients Module
                               -----------------------
- 
- 
+
+
 
   wavefunction    =   RHF     
 
@@ -1027,67 +1029,67 @@ nuclear repulsion gradient
      0.000000    -1.598609    -1.470769
 
 weighted density gradient  
-     0.000000    -0.000000     0.040479
-    -0.000000     0.315846     0.146055
-    -0.000000    -0.315846     0.146055
-     0.000000    -0.000000     0.007488
-    -0.000000     0.000000    -0.170287
-     0.000000     0.165909    -0.084895
-     0.000000    -0.165909    -0.084895
+    -0.000000     0.000000     0.040343
+    -0.000000     0.316232     0.145831
+    -0.000000    -0.316232     0.145831
+     0.000000    -0.000000     0.012065
+    -0.000000     0.000000    -0.174613
+    -0.000000     0.165541    -0.084728
+     0.000000    -0.165541    -0.084728
 
 kinetic energy gradient  
-    -0.000000     0.000000    -2.788005
-     0.000000   -17.181477    -9.322600
-     0.000000    17.181477    -9.322600
-    -0.000000     0.000000    -3.059307
-     0.000000    -0.000000    17.699670
-    -0.000000    -4.289276     3.396422
-    -0.000000     4.289276     3.396422
+     0.000000    -0.000000    -2.783883
+     0.000000   -17.183829    -9.312357
+    -0.000000    17.183829    -9.312357
+    -0.000000     0.000000    -3.176501
+     0.000000    -0.000000    17.786241
+     0.000000    -4.289617     3.399429
+    -0.000000     4.289617     3.399429
 
 2-electron gradient  
-     0.000000    -0.000000     0.150044
-    -0.000000     8.734664     4.945409
-    -0.000000    -8.734664     4.945409
-     0.000000    -0.000000     3.542478
-    -0.000000     0.000000    -9.880917
-     0.000000     2.542062    -1.851212
-     0.000000    -2.542062    -1.851212
+    -0.000000     0.000000     0.146470
+    -0.000000     8.736774     4.935662
+     0.000000    -8.736774     4.935662
+     0.000000    -0.000000     3.651047
+    -0.000000     0.000000    -9.961075
+    -0.000000     2.542035    -1.853883
+     0.000000    -2.542035    -1.853883
 
 nuclear-cosmo charge gradient  
-    -0.000000     0.000000    -0.576127
-     0.000000     0.147747     0.277363
-     0.000000    -0.147747     0.277363
-     0.000000    -0.000000     0.159688
-     0.000000    -0.000000    -0.127323
-    -0.000000     0.003173    -0.005482
-     0.000000    -0.003173    -0.005482
+    -0.000000    -0.000000    -0.606843
+     0.000000     0.166981     0.291094
+    -0.000000    -0.166981     0.291094
+    -0.000000    -0.000000     0.152834
+     0.000000    -0.000000    -0.124602
+     0.000000     0.000801    -0.001788
+     0.000000    -0.000801    -0.001788
 
 electron-cosmo charge gradient  
-     0.000000    -0.000000     0.661941
-    -0.000000    -0.141352    -0.325387
-    -0.000000     0.141352    -0.325387
-    -0.000000     0.000000    -0.170488
-    -0.000000     0.000000     0.130744
-    -0.000000    -0.019839     0.014289
-    -0.000000     0.019839     0.014289
+    -0.000000    -0.000000     0.695337
+    -0.000000    -0.157524    -0.341491
+     0.000000     0.157524    -0.341491
+     0.000000     0.000000    -0.162675
+    -0.000000    -0.000000     0.129883
+    -0.000000    -0.016719     0.010219
+    -0.000000     0.016719     0.010219
 
 cosmo charge-cosmo charge gradient  
-    -0.000000    -0.000000    -0.014843
-     0.000000    -0.001260     0.006539
-    -0.000000     0.001260     0.006539
-    -0.000000     0.000000     0.001922
-     0.000000    -0.000000    -0.000142
-    -0.000000     0.000001    -0.000008
-     0.000000    -0.000001    -0.000008
+     0.000000     0.000000    -0.018266
+    -0.000000    -0.002625     0.009083
+    -0.000000     0.002625     0.009083
+    -0.000000    -0.000000     0.001604
+    -0.000000    -0.000000    -0.001539
+    -0.000000    -0.000025     0.000017
+    -0.000000     0.000025     0.000017
 
 total RHF gradient
-     0.000000     0.000000     0.072982
-    -0.000000    -0.011398    -0.030408
-     0.000000     0.011398    -0.030408
-    -0.000000    -0.000000     0.007192
-     0.000000     0.000000    -0.016050
-     0.000000     0.000639    -0.001654
-     0.000000    -0.000639    -0.001654
+    -0.000000     0.000000     0.072652
+    -0.000000    -0.009556    -0.029965
+     0.000000     0.009556    -0.029965
+    -0.000000     0.000000     0.003784
+    -0.000000     0.000000    -0.013500
+     0.000000     0.000626    -0.001503
+    -0.000000    -0.000626    -0.001503
 
 
 
@@ -1095,29 +1097,29 @@ total RHF gradient
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 mg      0.000000   0.000000  -2.966741    0.000000   0.000000   0.072982
-   2 o       0.000000  -2.114790  -0.224240   -0.000000  -0.011398  -0.030408
-   3 o       0.000000   2.114790  -0.224240    0.000000   0.011398  -0.030408
-   4 c       0.000000   0.000000   1.218908   -0.000000  -0.000000   0.007192
-   5 c       0.000000   0.000000   3.729953    0.000000   0.000000  -0.016050
-   6 h       0.000000  -1.752848   4.747782    0.000000   0.000639  -0.001654
-   7 h       0.000000   1.752848   4.747782    0.000000  -0.000639  -0.001654
- 
+   1 mg      0.000000   0.000000  -2.966741   -0.000000   0.000000   0.072652
+   2 o       0.000000  -2.114790  -0.224240   -0.000000  -0.009556  -0.029965
+   3 o       0.000000   2.114790  -0.224240    0.000000   0.009556  -0.029965
+   4 c       0.000000   0.000000   1.218908   -0.000000   0.000000   0.003784
+   5 c       0.000000   0.000000   3.729953   -0.000000   0.000000  -0.013500
+   6 h       0.000000  -1.752848   4.747782    0.000000   0.000626  -0.001503
+   7 h       0.000000   1.752848   4.747782   -0.000000  -0.000626  -0.001503
+
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.35   |       2.01   |
+                 |  CPU   |       0.05   |       0.79   |
                  ----------------------------------------
-                 |  WALL  |       0.35   |       2.01   |
+                 |  WALL  |       0.05   |       0.79   |
                  ----------------------------------------
 
- Task  times  cpu:        6.0s     wall:        6.1s
- 
- 
+ Task  times  cpu:        2.8s     wall:        2.8s
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -1128,12 +1130,12 @@ total RHF gradient
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  775      775     5.00e+04 4995     7470        0        0      161     
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total:             2.71e+07 1.64e+07 4.64e+06 0.00e+00 0.00e+00 1.29e+03
-bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 429312 bytes
- 
+calls:  774      774     1.83e+04 2321     4227        0        0      365     
+number of processes/call -4.97e+14 1.12e+14 1.49e+13 0.00e+00 0.00e+00
+bytes total:             1.79e+07 6.04e+06 4.40e+06 0.00e+00 0.00e+00 2.92e+03
+bytes remote:            8.91e+06 1.20e+06 2.21e+06 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 163384 bytes
+
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -1144,42 +1146,62 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        41	        31
 	current total bytes		         0	         0
-	maximum total bytes		  36764456	  32876584
-	maximum total K-bytes		     36765	     32877
-	maximum total M-bytes		        37	        33
- 
- 
+	maximum total bytes		  10550056	  32876584
+	maximum total K-bytes		     10551	     32877
+	maximum total M-bytes		        11	        33
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-        S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov,
-    F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-         P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein,
-    D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        6.0s     wall:        6.1s
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        2.9s     wall:        2.9s
diff --git a/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out b/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out
index de4289f3ec0..05718d952fd 100644
--- a/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out
+++ b/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.out
@@ -1,5 +1,4 @@
- argument  1 = /home/edo/nwchem/nwchem-master/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.nw
-  NWChem w/ OpenMP: maximum threads =    1
+ argument  1 = ./cosmo_h2cco2na.nw
 
 
 
@@ -40,15 +39,15 @@ task dft optimize
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2018
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -73,21 +72,21 @@ task dft optimize
            Job information
            ---------------
 
-    hostname        = durian
-    program         = /home/edo/nwchem/nwchem-master/bin/LINUX64/nwchem
-    date            = Wed Oct  2 12:41:23 2019
-
-    compiled        = Tue_Oct_01_23:13:22_2019
-    source          = /home/edo/nwchem/nwchem-master
-    nwchem branch   = Development
-    nwchem revision = nwchem_on_git-1221-g767bba738
-    ga revision     = 5.7.0
-    use scalapack   = T
-    input           = /home/edo/nwchem/nwchem-master/QA/tests/cosmo_h2cco2na/cosmo_h2cco2na.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 13:56:06 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_h2cco2na.nw
     prefix          = cosmo_h2cco2na_dat.
     data base       = ./cosmo_h2cco2na_dat.db
     status          = startup
-    nproc           =        2
+    nproc           =        4
     time left       =     -1s
 
 
@@ -302,7 +301,7 @@ task dft optimize
  fixed trust radius                (trust) =   0.300000
  maximum step size to saddle      (sadstp) =   0.100000
  energy precision                  (eprec) =   5.0D-06
- maximum number of steps          (nptopt) =   20
+ maximum number of steps          (nptopt) =   40
  initial hessian option           (inhess) =    0
  line search option               (linopt) =    1
  hessian update option            (modupd) =    1
@@ -536,21 +535,6 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 11.000  1.755
-    2  8.000  1.720
-    3  8.000  1.720
-    4  6.000  2.000
-    5  6.000  2.000
-    6  1.000  1.300
-    7  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -578,6 +562,21 @@ task dft optimize
  molecular surface =    106.554 angstrom**2
  molecular volume  =     63.279 angstrom**3
  G(cav/disp)       =      1.393 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 11.000  1.755
+    2  8.000  1.720
+    3  8.000  1.720
+    4  6.000  2.000
+    5  6.000  2.000
+    6  1.000  1.300
+    7  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -594,7 +593,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -637,7 +636,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -699,167 +698,179 @@ task dft optimize
     26 b1         27 a1         28 a1         29 b1         30 b2      
     31 b2      
 
-   Time after variat. SCF:      0.4
-   Time prior to 1st pass:      0.4
+   Time after variat. SCF:      0.3
+   Time prior to 1st pass:      0.3
+
+ Integral file          = ./cosmo_h2cco2na_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     15        Max. records in file   = 120111
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.210D+05 #integrals = 1.270D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     3  moved=     7  time=   0.0
+
 
  Grid_pts file          = ./cosmo_h2cco2na_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   = 506625431
+ Max. records in memory =     12        Max. recs in file   =    640547
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6528412
+           Heap Space remaining (MW):       11.97            11972012
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -390.0118292442 -5.62D+02  1.27D-02  3.38D-01     1.2
+ d= 0,ls=0.0,diis     1   -390.0118292803 -5.62D+02  1.27D-02  3.38D-01     0.8
                                                      1.62D-02  3.42D-01
- d= 0,ls=0.0,diis     2   -389.2405709232  7.71D-01  9.26D-03  2.03D+00     2.0
+ d= 0,ls=0.0,diis     2   -389.2405709607  7.71D-01  9.26D-03  2.03D+00     1.0
                                                      1.43D-02  1.70D+00
- d= 0,ls=0.0,diis     3   -390.1450918672 -9.05D-01  2.45D-03  5.12D-02     2.7
+ d= 0,ls=0.0,diis     3   -390.1450918982 -9.05D-01  2.45D-03  5.12D-02     1.2
                                                      1.59D-03  3.47D-02
- d= 0,ls=0.0,diis     4   -390.1676781120 -2.26D-02  5.15D-04  5.18D-03     3.5
+ d= 0,ls=0.0,diis     4   -390.1676781456 -2.26D-02  5.15D-04  5.18D-03     1.3
                                                      6.38D-04  6.04D-03
- d= 0,ls=0.0,diis     5   -390.1702931088 -2.61D-03  2.78D-04  2.62D-04     4.3
+ d= 0,ls=0.0,diis     5   -390.1702931372 -2.61D-03  2.78D-04  2.62D-04     1.5
                                                      1.20D-04  7.73D-05
   Resetting Diis
- d= 0,ls=0.0,diis     6   -390.1704483127 -1.55D-04  5.72D-05  1.27D-05     5.0
+ d= 0,ls=0.0,diis     6   -390.1704483443 -1.55D-04  5.72D-05  1.27D-05     1.7
                                                      7.45D-05  1.79D-05
- d= 0,ls=0.0,diis     7   -390.1704599163 -1.16D-05  2.87D-05  2.36D-06     5.8
+ d= 0,ls=0.0,diis     7   -390.1704599480 -1.16D-05  2.87D-05  2.36D-06     1.9
                                                      3.33D-05  3.86D-06
- d= 0,ls=0.0,diis     8   -390.1704607595 -8.43D-07  1.69D-05  3.17D-06     6.5
+ d= 0,ls=0.0,diis     8   -390.1704607917 -8.44D-07  1.69D-05  3.17D-06     2.1
                                                      1.40D-05  2.03D-06
- d= 0,ls=0.0,diis     9   -390.1704621858 -1.43D-06  4.16D-06  2.55D-08     7.3
+ d= 0,ls=0.0,diis     9   -390.1704622175 -1.43D-06  4.16D-06  2.55D-08     2.2
                                                      6.32D-06  7.70D-08
- d= 0,ls=0.0,diis    10   -390.1704622606 -7.47D-08  8.95D-07  8.95D-09     8.1
+ d= 0,ls=0.0,diis    10   -390.1704622922 -7.47D-08  8.95D-07  8.94D-09     2.4
                                                      8.45D-07  1.06D-08
  Alternative 1
- -atmefc- energy =       0.310244548483
- -elcefc- energy =      -0.386502983832
- -efcefc- energy =       0.038129217675
+ -atmefc- energy =       0.295121280663
+ -elcefc- energy =      -0.371681185061
+ -efcefc- energy =       0.038279952199
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.038129217675
- -allefc- energy =      -0.076258435350     -0.076258435350
- -ecos  - energy =       0.348373766158
+ -solnrg- energy =      -0.038279952199
+ -allefc- energy =      -0.076559904398     -0.076559904398
+ -ecos  - energy =       0.333401232862
  Alternative 2
- -atmefc- energy =       0.310244548483
- -elcefc- energy =      -0.386502983832
- -allefc- energy =      -0.076258435350
- -solnrg- energy =      -0.038129217675
- -ecos  - energy =       0.348373766158
+ -atmefc- energy =       0.295121280663
+ -elcefc- energy =      -0.371681185061
+ -allefc- energy =      -0.076559904398
+ -solnrg- energy =      -0.038279952199
+ -ecos  - energy =       0.333401232862
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6528332
+           Heap Space remaining (MW):       11.97            11971932
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -390.2085914822 -3.81D-02  1.55D-03  2.43D-03     9.0
-                                                     1.55D-03  2.38D-03
+ d= 0,ls=0.0,diis     1   -390.2087422484 -3.83D-02  1.53D-03  2.39D-03     2.6
+                                                     1.53D-03  2.35D-03
  Alternative 1
- -atmefc- energy =       0.334375424366
- -elcefc- energy =      -0.423945014165
- -efcefc- energy =       0.044784794899
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.044784794899
- -allefc- energy =      -0.089569589799     -0.089569589799
- -ecos  - energy =       0.379160219265
+ -atmefc- energy =       0.315057364573
+ -elcefc- energy =      -0.404726716190
+ -efcefc- energy =       0.044834675808
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.044834675808
+ -allefc- energy =      -0.089669351617     -0.089669351617
+ -ecos  - energy =       0.359892040381
  Alternative 2
- -atmefc- energy =       0.334375424366
- -elcefc- energy =      -0.423945014165
- -allefc- energy =      -0.089569589799
- -solnrg- energy =      -0.044784794899
- -ecos  - energy =       0.379160219265
- d= 0,ls=0.0,diis     2   -390.2116222013 -3.03D-03  3.57D-04  7.47D-04     9.9
-                                                     3.41D-04  7.22D-04
+ -atmefc- energy =       0.315057364573
+ -elcefc- energy =      -0.404726716190
+ -allefc- energy =      -0.089669351617
+ -solnrg- energy =      -0.044834675808
+ -ecos  - energy =       0.359892040381
+ d= 0,ls=0.0,diis     2   -390.2117238081 -2.98D-03  3.57D-04  7.67D-04     2.9
+                                                     3.41D-04  7.43D-04
  Alternative 1
- -atmefc- energy =       0.323823815117
- -elcefc- energy =      -0.412385567368
- -efcefc- energy =       0.044280876125
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.044280876125
- -allefc- energy =      -0.088561752251     -0.088561752251
- -ecos  - energy =       0.368104691242
+ -atmefc- energy =       0.305233486073
+ -elcefc- energy =      -0.393901654503
+ -efcefc- energy =       0.044334084215
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.044334084215
+ -allefc- energy =      -0.088668168429     -0.088668168429
+ -ecos  - energy =       0.349567570288
  Alternative 2
- -atmefc- energy =       0.323823815117
- -elcefc- energy =      -0.412385567368
- -allefc- energy =      -0.088561752251
- -solnrg- energy =      -0.044280876125
- -ecos  - energy =       0.368104691242
- d= 0,ls=0.0,diis     3   -390.2118149332 -1.93D-04  1.40D-04  3.13D-04    10.9
-                                                     1.35D-04  3.06D-04
+ -atmefc- energy =       0.305233486073
+ -elcefc- energy =      -0.393901654503
+ -allefc- energy =      -0.088668168429
+ -solnrg- energy =      -0.044334084215
+ -ecos  - energy =       0.349567570288
+ d= 0,ls=0.0,diis     3   -390.2119133553 -1.90D-04  1.41D-04  3.33D-04     3.1
+                                                     1.37D-04  3.27D-04
  Alternative 1
- -atmefc- energy =       0.326039152054
- -elcefc- energy =      -0.415182447104
- -efcefc- energy =       0.044571647525
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.044571647525
- -allefc- energy =      -0.089143295050     -0.089143295050
- -ecos  - energy =       0.370610799579
+ -atmefc- energy =       0.307155064761
+ -elcefc- energy =      -0.396410486407
+ -efcefc- energy =       0.044627710823
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.044627710823
+ -allefc- energy =      -0.089255421646     -0.089255421646
+ -ecos  - energy =       0.351782775584
  Alternative 2
- -atmefc- energy =       0.326039152054
- -elcefc- energy =      -0.415182447104
- -allefc- energy =      -0.089143295050
- -solnrg- energy =      -0.044571647525
- -ecos  - energy =       0.370610799579
- d= 0,ls=0.0,diis     4   -390.2119190170 -1.04D-04  4.28D-05  3.72D-05    11.8
-                                                     4.28D-05  3.71D-05
+ -atmefc- energy =       0.307155064761
+ -elcefc- energy =      -0.396410486407
+ -allefc- energy =      -0.089255421646
+ -solnrg- energy =      -0.044627710823
+ -ecos  - energy =       0.351782775584
+ d= 0,ls=0.0,diis     4   -390.2120246790 -1.11D-04  4.26D-05  3.60D-05     3.3
+                                                     4.24D-05  3.56D-05
  Alternative 1
- -atmefc- energy =       0.326619662414
- -elcefc- energy =      -0.415895221471
- -efcefc- energy =       0.044637779528
+ -atmefc- energy =       0.307655076318
+ -elcefc- energy =      -0.397038936252
+ -efcefc- energy =       0.044691929967
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.044637779528
- -allefc- energy =      -0.089275559057     -0.089275559057
- -ecos  - energy =       0.371257441943
+ -solnrg- energy =      -0.044691929967
+ -allefc- energy =      -0.089383859934     -0.089383859934
+ -ecos  - energy =       0.352347006285
  Alternative 2
- -atmefc- energy =       0.326619662414
- -elcefc- energy =      -0.415895221471
- -allefc- energy =      -0.089275559057
- -solnrg- energy =      -0.044637779528
- -ecos  - energy =       0.371257441943
- d= 0,ls=0.0,diis     5   -390.2119338803 -1.49D-05  9.92D-06  1.11D-06    12.7
-                                                     8.61D-06  9.08D-07
+ -atmefc- energy =       0.307655076318
+ -elcefc- energy =      -0.397038936252
+ -allefc- energy =      -0.089383859934
+ -solnrg- energy =      -0.044691929967
+ -ecos  - energy =       0.352347006285
+ d= 0,ls=0.0,diis     5   -390.2120391529 -1.45D-05  9.86D-06  1.05D-06     3.5
+                                                     8.58D-06  8.59D-07
  Alternative 1
- -atmefc- energy =       0.326171982261
- -elcefc- energy =      -0.415467161232
- -efcefc- energy =       0.044647589485
+ -atmefc- energy =       0.307237920507
+ -elcefc- energy =      -0.396641818956
+ -efcefc- energy =       0.044701949224
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.044647589485
- -allefc- energy =      -0.089295178971     -0.089295178971
- -ecos  - energy =       0.370819571746
+ -solnrg- energy =      -0.044701949224
+ -allefc- energy =      -0.089403898449     -0.089403898449
+ -ecos  - energy =       0.351939869732
  Alternative 2
- -atmefc- energy =       0.326171982261
- -elcefc- energy =      -0.415467161232
- -allefc- energy =      -0.089295178971
- -solnrg- energy =      -0.044647589485
- -ecos  - energy =       0.370819571746
- d= 0,ls=0.0,diis     6   -390.2119343934 -5.13D-07  1.45D-06  1.63D-08    13.7
-                                                     1.59D-06  1.64D-08
-
-
-         Total DFT energy =     -390.211934393401
-      One electron energy =     -883.988966383550
-           Coulomb energy =      364.459959127610
-    Exchange-Corr. energy =      -43.350970933556
+ -atmefc- energy =       0.307237920507
+ -elcefc- energy =      -0.396641818956
+ -allefc- energy =      -0.089403898449
+ -solnrg- energy =      -0.044701949224
+ -ecos  - energy =       0.351939869732
+ d= 0,ls=0.0,diis     6   -390.2120396443 -4.91D-07  1.35D-06  1.50D-08     3.7
+                                                     1.57D-06  1.63D-08
+
+
+         Total DFT energy =     -390.212039644297
+      One electron energy =     -883.963475516224
+           Coulomb energy =      364.453194020312
+    Exchange-Corr. energy =      -43.350922242465
  Nuclear repulsion energy =      172.297224224349
 
-             COSMO energy =        0.370819571746
+             COSMO energy =        0.351939869732
 
- Numeric. integr. density =       40.999996929510
+ Numeric. integr. density =       40.999996898222
 
-     Total iterative time =     13.3s
+     Total iterative time =      3.4s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -390.170462260558
-                 sol phase energy =      -390.211934393401
- (electrostatic) solvation energy =         0.041472132843 (   26.02 kcal/mol)
+                 gas phase energy =      -390.170462292205
+                 sol phase energy =      -390.212039644297
+ (electrostatic) solvation energy =         0.041577352093 (   26.09 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -875,1490 +886,1490 @@ task dft optimize
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.843455D+01  Symmetry=a1
-              MO Center= -9.2D-24,  7.0D-22, -1.9D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.843441D+01  Symmetry=a1
+              MO Center= -9.2D-24, -5.3D-21, -1.9D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997727  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909736D+01  Symmetry=b2
-              MO Center= -6.9D-18,  4.0D-12, -1.8D-02, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909700D+01  Symmetry=b2
+              MO Center=  4.8D-17, -1.7D-10, -1.8D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703709  2 O  s                 33     -0.703709  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909729D+01  Symmetry=a1
-              MO Center= -3.3D-21, -4.0D-12, -1.8D-02, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909693D+01  Symmetry=a1
+              MO Center= -1.5D-21,  1.7D-10, -1.8D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703673  2 O  s                 33      0.703673  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027895D+01  Symmetry=a1
-              MO Center=  6.5D-21, -1.6D-17,  5.8D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027866D+01  Symmetry=a1
+              MO Center=  1.5D-20, -1.3D-17,  5.8D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995143  4 C  s                 48      0.036671  4 C  s          
+    47      0.995143  4 C  s                 48      0.036668  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.019607D+01  Symmetry=a1
-              MO Center=  4.2D-21,  4.0D-18,  2.0D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.019573D+01  Symmetry=a1
+              MO Center=  4.3D-21, -1.1D-18,  2.0D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     61      0.994984  5 C  s                 62      0.035558  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.175358D+00  Symmetry=a1
-              MO Center=  6.3D-18,  3.2D-18, -1.9D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.175222D+00  Symmetry=a1
+              MO Center=  2.1D-17, -6.1D-18, -1.9D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.026494  1 Na s                  1     -0.246097  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.110839D+00  Symmetry=a1
-              MO Center= -1.2D-16, -6.7D-16, -1.8D+00, r^2= 4.4D-01
+ Vector    7  Occ=1.000000D+00  E=-1.110719D+00  Symmetry=a1
+              MO Center= -2.7D-16,  1.6D-15, -1.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.968110  1 Na pz                24      0.060577  2 O  s          
-    38      0.060577  3 O  s                 20      0.056053  2 O  s          
-    34      0.056053  3 O  s                 48      0.045607  4 C  s          
-    19     -0.027320  2 O  s                 33     -0.027320  3 O  s          
-    47     -0.025369  4 C  s          
+     5      0.968282  1 Na pz                24      0.060418  2 O  s          
+    38      0.060418  3 O  s                 20      0.055836  2 O  s          
+    34      0.055836  3 O  s                 48      0.045417  4 C  s          
+    19     -0.027225  2 O  s                 33     -0.027225  3 O  s          
+    47     -0.025263  4 C  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.108121D+00  Symmetry=b1
-              MO Center=  1.5D-16,  4.0D-17, -1.9D+00, r^2= 2.4D-01
+ Vector    8  Occ=1.000000D+00  E=-1.107962D+00  Symmetry=b1
+              MO Center=  2.1D-16,  1.6D-17, -1.9D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.995843  1 Na px         
+     3      0.995846  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.107098D+00  Symmetry=b2
-              MO Center=  4.4D-17,  4.0D-16, -1.9D+00, r^2= 2.5D-01
+ Vector    9  Occ=1.000000D+00  E=-1.106949D+00  Symmetry=b2
+              MO Center= -2.6D-29, -1.7D-15, -1.9D+00, r^2= 2.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.993467  1 Na py         
+     4      0.993471  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.025728D+00  Symmetry=a1
-              MO Center= -8.6D-17, -7.0D-15,  8.4D-02, r^2= 1.3D+00
+ Vector   10  Occ=1.000000D+00  E=-1.025311D+00  Symmetry=a1
+              MO Center= -2.3D-17, -1.8D-17,  8.5D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.276574  2 O  s                 34      0.276574  3 O  s          
-    24      0.271143  2 O  s                 38      0.271143  3 O  s          
-    48      0.252929  4 C  s                  5     -0.229357  1 Na pz         
-    47     -0.131705  4 C  s                 19     -0.127960  2 O  s          
-    33     -0.127960  3 O  s                 22      0.097286  2 O  py         
+    20      0.276640  2 O  s                 34      0.276640  3 O  s          
+    24      0.271401  2 O  s                 38      0.271401  3 O  s          
+    48      0.253032  4 C  s                  5     -0.228615  1 Na pz         
+    47     -0.131683  4 C  s                 19     -0.128004  2 O  s          
+    33     -0.128004  3 O  s                 22      0.097285  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.369097D-01  Symmetry=b2
-              MO Center=  9.5D-16,  6.2D-15,  1.3D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.365185D-01  Symmetry=b2
+              MO Center= -7.5D-16,  2.8D-16,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.338832  2 O  s                 38     -0.338832  3 O  s          
-    20      0.331203  2 O  s                 34     -0.331203  3 O  s          
-    50     -0.254130  4 C  py                19     -0.151838  2 O  s          
-    33      0.151838  3 O  s                 22      0.076568  2 O  py         
-    36      0.076568  3 O  py                 4      0.064430  1 Na py         
+    24      0.338915  2 O  s                 38     -0.338915  3 O  s          
+    20      0.331219  2 O  s                 34     -0.331219  3 O  s          
+    50     -0.254105  4 C  py                19     -0.151849  2 O  s          
+    33      0.151849  3 O  s                 22      0.076534  2 O  py         
+    36      0.076534  3 O  py                 4      0.064391  1 Na py         
 
- Vector   12  Occ=1.000000D+00  E=-7.184671D-01  Symmetry=a1
-              MO Center= -4.1D-16,  2.4D-15,  1.7D+00, r^2= 1.3D+00
+ Vector   12  Occ=1.000000D+00  E=-7.180879D-01  Symmetry=a1
+              MO Center=  1.5D-16,  1.3D-15,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.376290  5 C  s                 66      0.372829  5 C  s          
-    51      0.214397  4 C  pz                61     -0.191433  5 C  s          
-    48      0.123133  4 C  s                 75      0.119804  6 H  s          
-    77      0.119804  7 H  s                 24     -0.116203  2 O  s          
-    38     -0.116203  3 O  s                 20     -0.097052  2 O  s          
+    62      0.376427  5 C  s                 66      0.372794  5 C  s          
+    51      0.214249  4 C  pz                61     -0.191467  5 C  s          
+    48      0.123150  4 C  s                 75      0.119895  6 H  s          
+    77      0.119895  7 H  s                 24     -0.116030  2 O  s          
+    38     -0.116030  3 O  s                 20     -0.096960  2 O  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.133933D-01  Symmetry=a1
-              MO Center= -2.0D-16,  6.4D-16,  1.2D+00, r^2= 2.7D+00
+ Vector   13  Occ=1.000000D+00  E=-5.131775D-01  Symmetry=a1
+              MO Center= -8.0D-17, -2.0D-16,  1.2D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65      0.307768  5 C  pz                48     -0.271159  4 C  s          
-    52     -0.247835  4 C  s                 24      0.223484  2 O  s          
-    38      0.223484  3 O  s                 20      0.144633  2 O  s          
-    34      0.144633  3 O  s                 66      0.139210  5 C  s          
-    22     -0.138295  2 O  py                36      0.138295  3 O  py         
+    65      0.307794  5 C  pz                48     -0.271359  4 C  s          
+    52     -0.246158  4 C  s                 24      0.223329  2 O  s          
+    38      0.223329  3 O  s                 20      0.144577  2 O  s          
+    34      0.144577  3 O  s                 22     -0.138276  2 O  py         
+    36      0.138276  3 O  py                66      0.137943  5 C  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.486291D-01  Symmetry=b2
-              MO Center=  3.0D-16, -4.1D-14,  1.4D+00, r^2= 2.7D+00
+ Vector   14  Occ=1.000000D+00  E=-4.483001D-01  Symmetry=b2
+              MO Center= -4.6D-16, -2.7D-15,  1.4D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.376916  5 C  py                50      0.214852  4 C  py         
-    75     -0.182113  6 H  s                 77      0.182113  7 H  s          
-    68      0.171310  5 C  py                23     -0.165606  2 O  pz         
-    37      0.165606  3 O  pz                24      0.162405  2 O  s          
-    38     -0.162405  3 O  s                 22     -0.120483  2 O  py         
+    64      0.376677  5 C  py                50      0.215166  4 C  py         
+    75     -0.182026  6 H  s                 77      0.182026  7 H  s          
+    68      0.170940  5 C  py                23     -0.165798  2 O  pz         
+    37      0.165798  3 O  pz                24      0.162036  2 O  s          
+    38     -0.162036  3 O  s                 22     -0.120783  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.379709D-01  Symmetry=a1
-              MO Center= -8.0D-16,  2.7D-14,  5.4D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.376669D-01  Symmetry=a1
+              MO Center= -6.1D-16,  7.5D-15,  5.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.344384  4 C  pz                22     -0.300632  2 O  py         
-    36      0.300632  3 O  py                65     -0.240348  5 C  pz         
-    24      0.201816  2 O  s                 38      0.201816  3 O  s          
-    26     -0.175054  2 O  py                40      0.175054  3 O  py         
-    69     -0.126820  5 C  pz                20      0.111797  2 O  s          
+    51      0.344513  4 C  pz                22     -0.300632  2 O  py         
+    36      0.300632  3 O  py                65     -0.240411  5 C  pz         
+    24      0.201650  2 O  s                 38      0.201650  3 O  s          
+    26     -0.175156  2 O  py                40      0.175156  3 O  py         
+    69     -0.127413  5 C  pz                20      0.111715  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-4.093047D-01  Symmetry=b1
-              MO Center=  1.7D-15,  2.3D-15,  4.0D-01, r^2= 1.7D+00
+ Vector   16  Occ=1.000000D+00  E=-4.087450D-01  Symmetry=b1
+              MO Center=  4.8D-16,  2.9D-15,  4.0D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.365661  4 C  px                21      0.303167  2 O  px         
-    35      0.303167  3 O  px                25      0.186675  2 O  px         
-    39      0.186675  3 O  px                53      0.187517  4 C  px         
-    63      0.172350  5 C  px                67      0.104095  5 C  px         
+    49      0.365632  4 C  px                21      0.303390  2 O  px         
+    35      0.303390  3 O  px                25      0.187189  2 O  px         
+    39      0.187189  3 O  px                53      0.186394  4 C  px         
+    63      0.172339  5 C  px                67      0.104271  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.909717D-01  Symmetry=b2
-              MO Center=  5.3D-16,  4.9D-15,  7.9D-01, r^2= 3.1D+00
+ Vector   17  Occ=1.000000D+00  E=-3.907194D-01  Symmetry=b2
+              MO Center= -7.4D-16, -2.0D-15,  7.9D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.298419  4 C  py                64     -0.269652  5 C  py         
-    22     -0.255036  2 O  py                36     -0.255036  3 O  py         
-    23     -0.193522  2 O  pz                37      0.193522  3 O  pz         
-    75      0.155313  6 H  s                 77     -0.155313  7 H  s          
-    26     -0.152269  2 O  py                40     -0.152269  3 O  py         
+    50      0.298131  4 C  py                64     -0.270076  5 C  py         
+    22     -0.254822  2 O  py                36     -0.254822  3 O  py         
+    23     -0.193396  2 O  pz                37      0.193396  3 O  pz         
+    75      0.155560  6 H  s                 77     -0.155560  7 H  s          
+    26     -0.152217  2 O  py                40     -0.152217  3 O  py         
 
- Vector   18  Occ=1.000000D+00  E=-2.678414D-01  Symmetry=a1
-              MO Center= -1.4D-17,  3.3D-14,  2.1D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.675231D-01  Symmetry=a1
+              MO Center=  5.8D-17, -1.7D-15,  2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.405490  2 O  pz                37      0.405490  3 O  pz         
-    27      0.283569  2 O  pz                41      0.283569  3 O  pz         
-    65      0.240212  5 C  pz                66     -0.236455  5 C  s          
-     6     -0.185128  1 Na s                 51     -0.131629  4 C  pz         
-    69      0.113718  5 C  pz                76      0.100022  6 H  s          
+    23      0.405435  2 O  pz                37      0.405435  3 O  pz         
+    27      0.283541  2 O  pz                41      0.283541  3 O  pz         
+    65      0.240040  5 C  pz                66     -0.236588  5 C  s          
+     6     -0.185352  1 Na s                 51     -0.131449  4 C  pz         
+    69      0.114230  5 C  pz                76      0.099842  6 H  s          
 
- Vector   19  Occ=1.000000D+00  E=-2.666266D-01  Symmetry=a2
-              MO Center= -4.9D-15,  2.4D-14, -7.9D-03, r^2= 1.9D+00
+ Vector   19  Occ=1.000000D+00  E=-2.663273D-01  Symmetry=a2
+              MO Center=  1.7D-15, -2.8D-15, -7.9D-03, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.456524  2 O  px                35     -0.456524  3 O  px         
-    25      0.355872  2 O  px                39     -0.355872  3 O  px         
-    56     -0.040838  4 C  d -2       
+    21      0.456468  2 O  px                35     -0.456468  3 O  px         
+    25      0.355936  2 O  px                39     -0.355936  3 O  px         
+    56     -0.040802  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.472306D-01  Symmetry=b2
-              MO Center=  2.6D-15, -2.6D-14,  7.9D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.468566D-01  Symmetry=b2
+              MO Center= -3.8D-17, -3.0D-15,  7.9D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.336314  2 O  pz                37      0.336314  3 O  pz         
-    22      0.320227  2 O  py                36      0.320227  3 O  py         
-    26      0.260140  2 O  py                40      0.260140  3 O  py         
-    27     -0.227718  2 O  pz                41      0.227718  3 O  pz         
-    54      0.150505  4 C  py                64     -0.076190  5 C  py         
+    23     -0.336285  2 O  pz                37      0.336285  3 O  pz         
+    22      0.320288  2 O  py                36      0.320288  3 O  py         
+    26      0.260112  2 O  py                40      0.260112  3 O  py         
+    27     -0.227716  2 O  pz                41      0.227716  3 O  pz         
+    54      0.150185  4 C  py                64     -0.076017  5 C  py         
 
- Vector   21  Occ=1.000000D+00  E=-2.335322D-01  Symmetry=b1
-              MO Center= -6.9D-17, -2.6D-14,  1.6D+00, r^2= 1.9D+00
+ Vector   21  Occ=1.000000D+00  E=-2.331930D-01  Symmetry=b1
+              MO Center= -1.8D-16, -1.8D-16,  1.6D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.549441  5 C  px                67      0.467237  5 C  px         
-    21     -0.208958  2 O  px                35     -0.208958  3 O  px         
-    25     -0.155896  2 O  px                39     -0.155896  3 O  px         
-     7     -0.048970  1 Na px                49      0.034234  4 C  px         
-    59     -0.031987  4 C  d  1       
+    63      0.549589  5 C  px                67      0.467473  5 C  px         
+    21     -0.208739  2 O  px                35     -0.208739  3 O  px         
+    25     -0.155687  2 O  px                39     -0.155687  3 O  px         
+     7     -0.048855  1 Na px                49      0.034423  4 C  px         
+    59     -0.031952  4 C  d  1       
 
- Vector   22  Occ=0.000000D+00  E=-3.191631D-03  Symmetry=a1
-              MO Center= -2.0D-16,  1.4D-15, -2.2D+00, r^2= 9.2D+00
+ Vector   22  Occ=0.000000D+00  E=-3.189845D-03  Symmetry=a1
+              MO Center=  2.1D-18, -2.6D-16, -2.2D+00, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.170527  1 Na s                 66     -0.206467  5 C  s          
-     2     -0.196276  1 Na s                 24     -0.136790  2 O  s          
-    38     -0.136790  3 O  s                  6     -0.122405  1 Na s          
-     9     -0.112106  1 Na pz                23      0.064389  2 O  pz         
-    37      0.064389  3 O  pz                20     -0.061757  2 O  s          
+    10      1.166737  1 Na s                 66     -0.205366  5 C  s          
+     2     -0.195936  1 Na s                 24     -0.134732  2 O  s          
+    38     -0.134732  3 O  s                  6     -0.119235  1 Na s          
+     9     -0.111301  1 Na pz                23      0.064597  2 O  pz         
+    37      0.064597  3 O  pz                20     -0.061324  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.840643D-02  Symmetry=b1
-              MO Center=  8.1D-15, -6.6D-17, -1.9D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.852732D-02  Symmetry=b1
+              MO Center= -1.3D-14,  5.4D-16, -1.9D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.022287  1 Na px                49     -0.161599  4 C  px         
-    53     -0.161202  4 C  px                 3     -0.057968  1 Na px         
-    67      0.055308  5 C  px                 7     -0.031025  1 Na px         
+    11      1.022477  1 Na px                49     -0.161325  4 C  px         
+    53     -0.161732  4 C  px                 3     -0.057919  1 Na px         
+    67      0.055416  5 C  px                 7     -0.031304  1 Na px         
 
- Vector   24  Occ=0.000000D+00  E= 2.944102D-02  Symmetry=b2
-              MO Center=  1.4D-16, -1.2D-16, -2.0D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.939495D-02  Symmetry=b2
+              MO Center=  3.6D-17, -3.9D-15, -2.0D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.095619  1 Na py                24      0.113471  2 O  s          
-    38     -0.113471  3 O  s                  8     -0.104557  1 Na py         
-    50      0.053431  4 C  py                26     -0.052990  2 O  py         
-    40     -0.052990  3 O  py                22     -0.050117  2 O  py         
-    36     -0.050117  3 O  py                20      0.049474  2 O  s          
+    12      1.095516  1 Na py                24      0.113267  2 O  s          
+    38     -0.113267  3 O  s                  8     -0.104284  1 Na py         
+    50      0.053536  4 C  py                26     -0.053052  2 O  py         
+    40     -0.053052  3 O  py                22     -0.050154  2 O  py         
+    36     -0.050154  3 O  py                20      0.049510  2 O  s          
 
- Vector   25  Occ=0.000000D+00  E= 3.420238D-02  Symmetry=a1
-              MO Center= -7.5D-15, -1.8D-18, -1.5D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.440353D-02  Symmetry=a1
+              MO Center=  1.4D-14,  2.8D-15, -1.5D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.227545  1 Na pz                10      0.460391  1 Na s          
-     6     -0.384234  1 Na s                  9     -0.255067  1 Na pz         
-    66     -0.242606  5 C  s                 24     -0.171479  2 O  s          
-    38     -0.171479  3 O  s                 55     -0.147934  4 C  pz         
-    69     -0.102764  5 C  pz                76      0.089160  6 H  s          
+    13      1.227776  1 Na pz                10      0.468947  1 Na s          
+     6     -0.383656  1 Na s                  9     -0.254696  1 Na pz         
+    66     -0.244032  5 C  s                 24     -0.171425  2 O  s          
+    38     -0.171425  3 O  s                 55     -0.145894  4 C  pz         
+    69     -0.101308  5 C  pz                76      0.088753  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 7.889357D-02  Symmetry=b1
-              MO Center=  1.3D-15,  6.0D-16,  5.2D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 7.941377D-02  Symmetry=b1
+              MO Center=  1.2D-15,  1.1D-15,  5.2D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.635320  4 C  px                49      0.572832  4 C  px         
-    67     -0.360152  5 C  px                25     -0.338034  2 O  px         
-    39     -0.338034  3 O  px                21     -0.298034  2 O  px         
-    35     -0.298034  3 O  px                11      0.263228  1 Na px         
-    63     -0.233439  5 C  px                 7     -0.155138  1 Na px         
+    53      0.634506  4 C  px                49      0.573660  4 C  px         
+    67     -0.360013  5 C  px                25     -0.337788  2 O  px         
+    39     -0.337788  3 O  px                21     -0.297766  2 O  px         
+    35     -0.297766  3 O  px                11      0.263680  1 Na px         
+    63     -0.232887  5 C  px                 7     -0.155706  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.350324D-01  Symmetry=a1
-              MO Center= -1.2D-14,  2.2D-15, -2.9D+00, r^2= 9.2D+00
+ Vector   27  Occ=0.000000D+00  E= 1.349399D-01  Symmetry=a1
+              MO Center= -4.1D-15,  1.1D-14, -2.9D+00, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.935188  1 Na s                 10     -1.669122  1 Na s          
-     9     -0.499742  1 Na pz                13      0.402209  1 Na pz         
-    66      0.160843  5 C  s                  5      0.088268  1 Na pz         
-    52      0.087374  4 C  s                 76     -0.087020  6 H  s          
-    78     -0.087020  7 H  s                 55     -0.083436  4 C  pz         
+     6      1.933236  1 Na s                 10     -1.669497  1 Na s          
+     9     -0.504491  1 Na pz                13      0.402954  1 Na pz         
+    66      0.155344  5 C  s                  5      0.088923  1 Na pz         
+    52      0.087469  4 C  s                 55     -0.084283  4 C  pz         
+    76     -0.082208  6 H  s                 78     -0.082208  7 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 1.504276D-01  Symmetry=a1
-              MO Center=  4.8D-16, -6.5D-16,  2.3D+00, r^2= 4.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.507427D-01  Symmetry=a1
+              MO Center= -2.6D-16, -3.6D-16,  2.3D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.773660  5 C  s                 76     -1.409439  6 H  s          
-    78     -1.409439  7 H  s                 69      0.719066  5 C  pz         
-    10      0.367949  1 Na s                 13      0.253905  1 Na pz         
-    65      0.248429  5 C  pz                 6     -0.182018  1 Na s          
-    62      0.173774  5 C  s                  9      0.126566  1 Na pz         
+    66      1.779233  5 C  s                 76     -1.409097  6 H  s          
+    78     -1.409097  7 H  s                 69      0.713888  5 C  pz         
+    10      0.361549  1 Na s                 13      0.254828  1 Na pz         
+    65      0.248764  5 C  pz                 6     -0.174365  1 Na s          
+    62      0.173683  5 C  s                  9      0.124593  1 Na pz         
 
- Vector   29  Occ=0.000000D+00  E= 1.678584D-01  Symmetry=b2
-              MO Center=  8.9D-17,  2.8D-15,  1.1D+00, r^2= 8.8D+00
+ Vector   29  Occ=0.000000D+00  E= 1.680221D-01  Symmetry=b2
+              MO Center= -3.6D-16, -5.3D-15,  1.1D+00, r^2= 8.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.321627  6 H  s                 78     -1.321627  7 H  s          
-    68      1.210500  5 C  py                 8      0.816201  1 Na py         
-    12     -0.443753  1 Na py                64      0.342091  5 C  py         
-    54     -0.183406  4 C  py                 4     -0.125938  1 Na py         
-    50      0.111327  4 C  py                24      0.069037  2 O  s          
+    76      1.320790  6 H  s                 78     -1.320790  7 H  s          
+    68      1.209906  5 C  py                 8      0.817690  1 Na py         
+    12     -0.444848  1 Na py                64      0.341796  5 C  py         
+    54     -0.183535  4 C  py                 4     -0.126127  1 Na py         
+    50      0.111361  4 C  py                24      0.069200  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.782615D-01  Symmetry=b1
-              MO Center=  8.1D-15, -3.7D-16, -1.9D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.784930D-01  Symmetry=b1
+              MO Center=  1.6D-15,  1.4D-15, -1.9D+00, r^2= 7.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.387855  1 Na px                11     -0.857369  1 Na px         
-     3     -0.223371  1 Na px                25     -0.103198  2 O  px         
-    39     -0.103198  3 O  px                21     -0.095707  2 O  px         
-    35     -0.095707  3 O  px                53      0.045062  4 C  px         
-    63      0.044244  5 C  px         
+     7      1.387722  1 Na px                11     -0.857084  1 Na px         
+     3     -0.223361  1 Na px                25     -0.103070  2 O  px         
+    39     -0.103070  3 O  px                21     -0.095724  2 O  px         
+    35     -0.095724  3 O  px                53      0.045109  4 C  px         
+    63      0.044030  5 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.031476D-01  Symmetry=b2
-              MO Center= -1.1D-15,  2.9D-15, -6.3D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.032654D-01  Symmetry=b2
+              MO Center=  7.1D-30, -3.8D-15, -6.2D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.218536  1 Na py                76     -0.983164  6 H  s          
-    78      0.983164  7 H  s                 68     -0.865222  5 C  py         
-    12     -0.718493  1 Na py                64     -0.261140  5 C  py         
-    24      0.180568  2 O  s                 38     -0.180568  3 O  s          
-     4     -0.178284  1 Na py                54      0.145492  4 C  py         
+     8      1.217529  1 Na py                76     -0.985246  6 H  s          
+    78      0.985246  7 H  s                 68     -0.867476  5 C  py         
+    12     -0.718053  1 Na py                64     -0.261566  5 C  py         
+    24      0.181441  2 O  s                 38     -0.181441  3 O  s          
+     4     -0.178131  1 Na py                54      0.147216  4 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.345853D-01  Symmetry=a1
-              MO Center=  1.3D-16, -1.2D-14, -6.4D-01, r^2= 8.2D+00
+ Vector   32  Occ=0.000000D+00  E= 2.346539D-01  Symmetry=a1
+              MO Center=  1.2D-17, -9.2D-15, -6.4D-01, r^2= 8.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.516791  1 Na pz                52      1.444161  4 C  s          
-    66     -1.421168  5 C  s                  6      1.046374  1 Na s          
-    69      1.036111  5 C  pz                55      1.023950  4 C  pz         
-    13     -0.726949  1 Na pz                10     -0.586772  1 Na s          
-    24     -0.399296  2 O  s                 38     -0.399296  3 O  s          
+     9      1.516835  1 Na pz                52      1.437489  4 C  s          
+    66     -1.419158  5 C  s                  6      1.052628  1 Na s          
+    69      1.036678  5 C  pz                55      1.026706  4 C  pz         
+    13     -0.726373  1 Na pz                10     -0.590292  1 Na s          
+    24     -0.396675  2 O  s                 38     -0.396675  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.823632D-01  Symmetry=a1
-              MO Center= -1.1D-16, -1.2D-15,  7.8D-01, r^2= 5.8D+00
+ Vector   33  Occ=0.000000D+00  E= 2.825191D-01  Symmetry=a1
+              MO Center= -1.8D-16,  1.1D-16,  7.8D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.810745  4 C  s                 69      1.862454  5 C  pz         
-    66     -1.457684  5 C  s                 55      1.095017  4 C  pz         
-     9     -0.795140  1 Na pz                 6     -0.539192  1 Na s          
-    27     -0.361228  2 O  pz                41     -0.361228  3 O  pz         
-    76     -0.359950  6 H  s                 78     -0.359950  7 H  s          
+    52      2.810540  4 C  s                 69      1.868802  5 C  pz         
+    66     -1.458982  5 C  s                 55      1.101694  4 C  pz         
+     9     -0.790229  1 Na pz                 6     -0.538683  1 Na s          
+    27     -0.360820  2 O  pz                41     -0.360820  3 O  pz         
+    76     -0.362436  6 H  s                 78     -0.362436  7 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 3.692139D-01  Symmetry=a1
-              MO Center=  8.2D-16, -4.9D-16, -1.8D-02, r^2= 3.5D+00
+ Vector   34  Occ=0.000000D+00  E= 3.696448D-01  Symmetry=a1
+              MO Center=  1.0D-17, -1.1D-13, -2.0D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.912189  4 C  pz                52     -1.426010  4 C  s          
-    66     -1.024367  5 C  s                 24      0.995620  2 O  s          
-    38      0.995620  3 O  s                 69      0.992730  5 C  pz         
-    26      0.764119  2 O  py                40     -0.764119  3 O  py         
-    51      0.444291  4 C  pz                 9      0.371373  1 Na pz         
+    55      1.907640  4 C  pz                52     -1.427865  4 C  s          
+    66     -1.018547  5 C  s                 24      0.995523  2 O  s          
+    38      0.995523  3 O  s                 69      0.988957  5 C  pz         
+    26      0.763866  2 O  py                40     -0.763866  3 O  py         
+    51      0.443126  4 C  pz                 9      0.367648  1 Na pz         
 
- Vector   35  Occ=0.000000D+00  E= 3.848260D-01  Symmetry=b2
-              MO Center=  1.2D-17, -3.2D-15,  6.7D-01, r^2= 4.5D+00
+ Vector   35  Occ=0.000000D+00  E= 3.853580D-01  Symmetry=b2
+              MO Center= -1.6D-29,  1.3D-13,  6.7D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.628187  4 C  py                24      1.580758  2 O  s          
-    38     -1.580758  3 O  s                 68     -1.008382  5 C  py         
-    76     -0.783352  6 H  s                 78      0.783352  7 H  s          
-    26      0.506845  2 O  py                40      0.506845  3 O  py         
-    27      0.470124  2 O  pz                41     -0.470124  3 O  pz         
+    54      2.625137  4 C  py                24      1.579818  2 O  s          
+    38     -1.579818  3 O  s                 68     -1.008060  5 C  py         
+    76     -0.782956  6 H  s                 78      0.782956  7 H  s          
+    26      0.507020  2 O  py                40      0.507020  3 O  py         
+    27      0.469332  2 O  pz                41     -0.469332  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.157896D-01  Symmetry=a2
-              MO Center=  1.0D-15,  1.5D-15, -1.9D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.159306D-01  Symmetry=a2
+              MO Center=  3.1D-16,  1.1D-16, -1.9D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.001021  1 Na d -2              21      0.104098  2 O  px         
-    35     -0.104098  3 O  px                25      0.037023  2 O  px         
-    39     -0.037023  3 O  px         
+    14      1.000997  1 Na d -2              21      0.104203  2 O  px         
+    35     -0.104203  3 O  px                25      0.036986  2 O  px         
+    39     -0.036986  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.229055D-01  Symmetry=b1
-              MO Center=  4.7D-17,  4.5D-15, -1.7D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.230718D-01  Symmetry=b1
+              MO Center= -1.0D-14,  3.2D-15, -1.7D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.974140  1 Na d  1              49      0.234367  4 C  px         
-    53     -0.234832  4 C  px                21      0.138836  2 O  px         
-    35      0.138836  3 O  px                25      0.119367  2 O  px         
-    39      0.119367  3 O  px                67      0.063284  5 C  px         
-    63     -0.035891  5 C  px                31     -0.028397  2 O  d  1       
+    17      0.974659  1 Na d  1              49      0.232817  4 C  px         
+    53     -0.232768  4 C  px                21      0.139027  2 O  px         
+    35      0.139027  3 O  px                25      0.119194  2 O  px         
+    39      0.119194  3 O  px                67      0.063390  5 C  px         
+    63     -0.036525  5 C  px                31     -0.028391  2 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.233253D-01  Symmetry=a1
-              MO Center=  6.5D-16, -8.2D-15, -1.6D+00, r^2= 4.0D+00
+ Vector   38  Occ=0.000000D+00  E= 4.235220D-01  Symmetry=a1
+              MO Center=  1.1D-14, -6.4D-15, -1.6D+00, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.933713  1 Na d  2              55      0.718696  4 C  pz         
-    69      0.684743  5 C  pz                66     -0.556893  5 C  s          
-    24      0.312342  2 O  s                 38      0.312342  3 O  s          
-    16      0.271665  1 Na d  0              51      0.231927  4 C  pz         
-    26      0.213189  2 O  py                40     -0.213189  3 O  py         
+    18      0.933548  1 Na d  2              55      0.721060  4 C  pz         
+    69      0.685388  5 C  pz                66     -0.556432  5 C  s          
+    24      0.313284  2 O  s                 38      0.313284  3 O  s          
+    16      0.271445  1 Na d  0              51      0.232110  4 C  pz         
+    26      0.214353  2 O  py                40     -0.214353  3 O  py         
 
- Vector   39  Occ=0.000000D+00  E= 5.376181D-01  Symmetry=b1
-              MO Center= -1.1D-16, -1.6D-16,  1.8D+00, r^2= 2.5D+00
+ Vector   39  Occ=0.000000D+00  E= 5.381591D-01  Symmetry=b1
+              MO Center=  4.4D-17,  1.2D-17,  1.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67     -1.016468  5 C  px                63      0.981670  5 C  px         
-    49      0.360151  4 C  px                53     -0.245999  4 C  px         
-    11      0.155168  1 Na px                17     -0.096768  1 Na d  1       
-     7     -0.057970  1 Na px                21      0.047184  2 O  px         
-    35      0.047184  3 O  px                73      0.027900  5 C  d  1       
+    67     -1.019836  5 C  px                63      0.983098  5 C  px         
+    49      0.356568  4 C  px                53     -0.239829  4 C  px         
+    11      0.154699  1 Na px                17     -0.094327  1 Na d  1       
+     7     -0.058486  1 Na px                21      0.047494  2 O  px         
+    35      0.047494  3 O  px                73      0.027923  5 C  d  1       
 
- Vector   40  Occ=0.000000D+00  E= 5.569956D-01  Symmetry=b2
-              MO Center= -1.3D-16, -2.9D-14, -1.5D+00, r^2= 4.0D+00
+ Vector   40  Occ=0.000000D+00  E= 5.569597D-01  Symmetry=b2
+              MO Center=  3.4D-17, -5.1D-14, -1.5D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.258187  1 Na d -1              54     -0.898271  4 C  py         
-     8      0.555198  1 Na py                27     -0.453374  2 O  pz         
-    41      0.453374  3 O  pz                23     -0.242534  2 O  pz         
-    37      0.242534  3 O  pz                76      0.204826  6 H  s          
-    78     -0.204826  7 H  s                 68      0.156274  5 C  py         
+    15      1.257818  1 Na d -1              54     -0.901929  4 C  py         
+     8      0.555157  1 Na py                27     -0.454146  2 O  pz         
+    41      0.454146  3 O  pz                23     -0.242832  2 O  pz         
+    37      0.242832  3 O  pz                76      0.206269  6 H  s          
+    78     -0.206269  7 H  s                 68      0.158337  5 C  py         
 
- Vector   41  Occ=0.000000D+00  E= 5.754886D-01  Symmetry=a1
-              MO Center= -4.1D-16,  5.2D-14,  7.5D-01, r^2= 6.2D+00
+ Vector   41  Occ=0.000000D+00  E= 5.753874D-01  Symmetry=a1
+              MO Center= -2.3D-16,  5.7D-14,  7.6D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.506683  5 C  pz                 9      0.993251  1 Na pz         
-    55      0.991789  4 C  pz                 6      0.872850  1 Na s          
-    16      0.841939  1 Na d  0              52      0.761914  4 C  s          
-    65     -0.663573  5 C  pz                66     -0.486495  5 C  s          
-    48     -0.352194  4 C  s                 18     -0.325066  1 Na d  2       
+    69      1.505321  5 C  pz                 9      0.994744  1 Na pz         
+    55      0.993452  4 C  pz                 6      0.873598  1 Na s          
+    16      0.841346  1 Na d  0              52      0.758771  4 C  s          
+    65     -0.663881  5 C  pz                66     -0.483613  5 C  s          
+    48     -0.352188  4 C  s                 18     -0.324977  1 Na d  2       
 
- Vector   42  Occ=0.000000D+00  E= 5.910388D-01  Symmetry=a1
-              MO Center=  1.3D-16,  9.2D-15, -4.2D-02, r^2= 4.7D+00
+ Vector   42  Occ=0.000000D+00  E= 5.911411D-01  Symmetry=a1
+              MO Center= -2.6D-16,  1.2D-14, -4.6D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.881068  1 Na d  0               9      0.777616  1 Na pz         
-    69     -0.644881  5 C  pz                 6      0.625521  1 Na s          
-    52     -0.602987  4 C  s                 51      0.581211  4 C  pz         
-    65      0.548631  5 C  pz                48     -0.307864  4 C  s          
-    27      0.285359  2 O  pz                41      0.285359  3 O  pz         
+    16      0.883896  1 Na d  0               9      0.782476  1 Na pz         
+    69     -0.641074  5 C  pz                 6      0.628332  1 Na s          
+    52     -0.606909  4 C  s                 51      0.581112  4 C  pz         
+    65      0.547270  5 C  pz                48     -0.305032  4 C  s          
+    27      0.285989  2 O  pz                41      0.285989  3 O  pz         
 
- Vector   43  Occ=0.000000D+00  E= 6.385552D-01  Symmetry=b2
-              MO Center= -1.3D-16,  1.5D-14,  6.1D-01, r^2= 1.8D+00
+ Vector   43  Occ=0.000000D+00  E= 6.390801D-01  Symmetry=b2
+              MO Center=  1.8D-16,  9.3D-15,  6.1D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.280965  4 C  py                50     -1.044864  4 C  py         
-    24      0.458060  2 O  s                 38     -0.458060  3 O  s          
-    22     -0.247631  2 O  py                36     -0.247631  3 O  py         
-    68      0.222506  5 C  py                76      0.202940  6 H  s          
-    78     -0.202940  7 H  s                 57     -0.128154  4 C  d -1       
+    54      1.283389  4 C  py                50     -1.044619  4 C  py         
+    24      0.459159  2 O  s                 38     -0.459159  3 O  s          
+    22     -0.247561  2 O  py                36     -0.247561  3 O  py         
+    68      0.220911  5 C  py                76      0.201593  6 H  s          
+    78     -0.201593  7 H  s                 57     -0.128036  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.676183D-01  Symmetry=b1
-              MO Center=  8.9D-17, -3.5D-16,  7.8D-01, r^2= 3.3D+00
+ Vector   44  Occ=0.000000D+00  E= 6.685243D-01  Symmetry=b1
+              MO Center= -1.2D-17, -3.4D-16,  7.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.680118  4 C  px                49     -0.917910  4 C  px         
-    67     -0.913040  5 C  px                17      0.397832  1 Na d  1       
-    63      0.377177  5 C  px                 7     -0.208359  1 Na px         
-    25     -0.200835  2 O  px                39     -0.200835  3 O  px         
-    28     -0.051729  2 O  d -2              42      0.051729  3 O  d -2       
+    53      1.681148  4 C  px                49     -0.919199  4 C  px         
+    67     -0.909145  5 C  px                17      0.397223  1 Na d  1       
+    63      0.373547  5 C  px                 7     -0.208415  1 Na px         
+    25     -0.200611  2 O  px                39     -0.200611  3 O  px         
+    28     -0.051762  2 O  d -2              42      0.051762  3 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 6.872761D-01  Symmetry=a1
-              MO Center= -3.4D-16, -2.0D-14,  1.3D+00, r^2= 3.3D+00
+ Vector   45  Occ=0.000000D+00  E= 6.878811D-01  Symmetry=a1
+              MO Center= -1.8D-17, -1.7D-14,  1.3D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.311044  4 C  s                 66      1.057848  5 C  s          
-    62     -0.934027  5 C  s                 48     -0.927534  4 C  s          
-    75     -0.433741  6 H  s                 77     -0.433741  7 H  s          
-    16     -0.335922  1 Na d  0              65      0.309917  5 C  pz         
-    10     -0.251552  1 Na s                  9     -0.237639  1 Na pz         
+    52      1.305068  4 C  s                 66      1.064072  5 C  s          
+    62     -0.934613  5 C  s                 48     -0.927034  4 C  s          
+    75     -0.433578  6 H  s                 77     -0.433578  7 H  s          
+    16     -0.335205  1 Na d  0              65      0.312065  5 C  pz         
+    10     -0.251256  1 Na s                  9     -0.238305  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.326031D-01  Symmetry=b2
-              MO Center=  4.4D-17,  6.2D-15,  2.1D+00, r^2= 2.9D+00
+ Vector   46  Occ=0.000000D+00  E= 8.329855D-01  Symmetry=b2
+              MO Center=  5.3D-17,  1.1D-14,  2.1D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.614003  5 C  py                54     -2.497414  4 C  py         
-    76      2.014736  6 H  s                 78     -2.014736  7 H  s          
-    64     -1.163127  5 C  py                24     -1.078551  2 O  s          
-    38      1.078551  3 O  s                 27     -0.394812  2 O  pz         
-    41      0.394812  3 O  pz                26     -0.308614  2 O  py         
+    68      3.612616  5 C  py                54     -2.495124  4 C  py         
+    76      2.014128  6 H  s                 78     -2.014128  7 H  s          
+    64     -1.163255  5 C  py                24     -1.077579  2 O  s          
+    38      1.077579  3 O  s                 27     -0.394588  2 O  pz         
+    41      0.394588  3 O  pz                26     -0.308695  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 9.124672D-01  Symmetry=a1
-              MO Center= -9.7D-18,  3.9D-14,  1.2D+00, r^2= 4.6D+00
+ Vector   47  Occ=0.000000D+00  E= 9.129662D-01  Symmetry=a1
+              MO Center=  8.1D-17,  5.4D-14,  1.2D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.993418  4 C  s                 55     -1.563103  4 C  pz         
-    66      1.452206  5 C  s                  9     -1.206333  1 Na pz         
-    48     -1.109050  4 C  s                  6     -1.093256  1 Na s          
-    76     -0.984070  6 H  s                 78     -0.984070  7 H  s          
-    24     -0.748747  2 O  s                 38     -0.748747  3 O  s          
+    52      2.974708  4 C  s                 55     -1.590102  4 C  pz         
+    66      1.477635  5 C  s                  9     -1.213693  1 Na pz         
+    48     -1.107823  4 C  s                  6     -1.101006  1 Na s          
+    76     -0.982677  6 H  s                 78     -0.982677  7 H  s          
+    24     -0.748789  2 O  s                 38     -0.748789  3 O  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.194746D-01  Symmetry=a1
-              MO Center= -2.4D-17, -3.1D-13,  4.5D-01, r^2= 5.3D+00
+ Vector   48  Occ=0.000000D+00  E= 9.197798D-01  Symmetry=a1
+              MO Center= -2.4D-17, -2.2D-14,  4.7D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.978658  4 C  pz                69      1.638672  5 C  pz         
-    66     -1.557648  5 C  s                  9      1.481211  1 Na pz         
-     6      1.470752  1 Na s                 16      0.894421  1 Na d  0       
-    51     -0.726649  4 C  pz                76     -0.686915  6 H  s          
-    78     -0.686915  7 H  s                 24      0.514521  2 O  s          
+    55      3.965152  4 C  pz                69      1.642157  5 C  pz         
+    66     -1.548069  5 C  s                  9      1.471230  1 Na pz         
+     6      1.461485  1 Na s                 16      0.887995  1 Na d  0       
+    51     -0.725380  4 C  pz                76     -0.692640  6 H  s          
+    78     -0.692640  7 H  s                 24      0.508321  2 O  s          
 
- Vector   49  Occ=0.000000D+00  E= 9.498323D-01  Symmetry=b2
-              MO Center=  9.8D-16,  9.2D-13,  6.1D-01, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.500211D-01  Symmetry=b2
+              MO Center=  1.9D-16,  5.4D-13,  6.1D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.849197  4 C  py                26      0.949680  2 O  py         
-    40      0.949680  3 O  py                68     -0.817263  5 C  py         
-    24      0.799444  2 O  s                 38     -0.799444  3 O  s          
-    75     -0.514622  6 H  s                 77      0.514622  7 H  s          
-    27      0.506981  2 O  pz                41     -0.506981  3 O  pz         
+    54      1.849259  4 C  py                26      0.949770  2 O  py         
+    40      0.949770  3 O  py                68     -0.816803  5 C  py         
+    24      0.799331  2 O  s                 38     -0.799331  3 O  s          
+    75     -0.514448  6 H  s                 77      0.514448  7 H  s          
+    27      0.507498  2 O  pz                41     -0.507498  3 O  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.622901D-01  Symmetry=a1
-              MO Center=  3.2D-16, -6.4D-13,  4.0D-01, r^2= 4.3D+00
+ Vector   50  Occ=0.000000D+00  E= 9.626915D-01  Symmetry=a1
+              MO Center= -1.5D-16, -5.3D-13,  4.0D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.841237  4 C  s                 66     -1.877105  5 C  s          
-    55     -1.408301  4 C  pz                26     -1.204009  2 O  py         
-    40      1.204009  3 O  py                62      1.080683  5 C  s          
-    24     -1.019943  2 O  s                 38     -1.019943  3 O  s          
-     9     -0.779242  1 Na pz                 6     -0.553572  1 Na s          
+    52      3.849554  4 C  s                 66     -1.866033  5 C  s          
+    55     -1.421324  4 C  pz                26     -1.205253  2 O  py         
+    40      1.205253  3 O  py                62      1.078336  5 C  s          
+    24     -1.023029  2 O  s                 38     -1.023029  3 O  s          
+     9     -0.785853  1 Na pz                 6     -0.559782  1 Na s          
 
- Vector   51  Occ=0.000000D+00  E= 9.858076D-01  Symmetry=a2
-              MO Center= -1.2D-15, -3.0D-14, -2.1D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.860352D-01  Symmetry=a2
+              MO Center=  3.4D-16, -2.0D-14, -2.2D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.810350  2 O  px                39     -0.810350  3 O  px         
-    21     -0.676530  2 O  px                35      0.676530  3 O  px         
-    14      0.241722  1 Na d -2              70     -0.053119  5 C  d -2       
-    28     -0.030573  2 O  d -2              42     -0.030573  3 O  d -2       
-    31     -0.027021  2 O  d  1              45      0.027021  3 O  d  1       
+    25      0.810372  2 O  px                39     -0.810372  3 O  px         
+    21     -0.676540  2 O  px                35      0.676540  3 O  px         
+    14      0.241844  1 Na d -2              70     -0.053068  5 C  d -2       
+    28     -0.030668  2 O  d -2              42     -0.030668  3 O  d -2       
+    31     -0.026934  2 O  d  1              45      0.026934  3 O  d  1       
 
- Vector   52  Occ=0.000000D+00  E= 1.079770D+00  Symmetry=a1
-              MO Center=  1.2D-16,  2.6D-13,  1.1D+00, r^2= 4.1D+00
+ Vector   52  Occ=0.000000D+00  E= 1.080120D+00  Symmetry=a1
+              MO Center=  8.7D-17,  7.7D-14,  1.1D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.157192  5 C  s                 55     -4.629968  4 C  pz         
-    52     -2.607748  4 C  s                 69     -1.805076  5 C  pz         
-    62     -1.465789  5 C  s                 48      0.997465  4 C  s          
-     6     -0.940671  1 Na s                  9     -0.943336  1 Na pz         
-    26     -0.828283  2 O  py                40      0.828283  3 O  py         
+    66      6.154813  5 C  s                 55     -4.626758  4 C  pz         
+    52     -2.612756  4 C  s                 69     -1.806253  5 C  pz         
+    62     -1.465329  5 C  s                 48      0.999323  4 C  s          
+     6     -0.939607  1 Na s                  9     -0.941938  1 Na pz         
+    26     -0.827323  2 O  py                40      0.827323  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.084403D+00  Symmetry=b2
-              MO Center= -1.4D-17, -2.9D-13,  9.4D-01, r^2= 3.7D+00
+ Vector   53  Occ=0.000000D+00  E= 1.084885D+00  Symmetry=b2
+              MO Center= -9.6D-16, -1.1D-13,  9.4D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.480175  4 C  py                68     -1.808982  5 C  py         
-    24      0.933987  2 O  s                 38     -0.933987  3 O  s          
-    75     -0.633537  6 H  s                 77      0.633537  7 H  s          
-    26     -0.429104  2 O  py                40     -0.429104  3 O  py         
-    27      0.408325  2 O  pz                41     -0.408325  3 O  pz         
+    54      2.481595  4 C  py                68     -1.810908  5 C  py         
+    24      0.934537  2 O  s                 38     -0.934537  3 O  s          
+    75     -0.633524  6 H  s                 77      0.633524  7 H  s          
+    26     -0.428756  2 O  py                40     -0.428756  3 O  py         
+    27      0.408379  2 O  pz                41     -0.408379  3 O  pz         
 
- Vector   54  Occ=0.000000D+00  E= 1.111815D+00  Symmetry=b1
-              MO Center= -3.2D-16,  3.0D-14, -3.7D-02, r^2= 3.1D+00
+ Vector   54  Occ=0.000000D+00  E= 1.111994D+00  Symmetry=b1
+              MO Center= -4.5D-17,  2.0D-14, -3.7D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.069110  2 O  px                39      1.069110  3 O  px         
-    53     -0.789923  4 C  px                21     -0.661799  2 O  px         
-    35     -0.661799  3 O  px                17      0.273418  1 Na d  1       
-     7     -0.229615  1 Na px                67      0.128440  5 C  px         
-    49      0.099083  4 C  px                28     -0.068276  2 O  d -2       
+    25      1.069152  2 O  px                39      1.069152  3 O  px         
+    53     -0.790630  4 C  px                21     -0.661772  2 O  px         
+    35     -0.661772  3 O  px                17      0.273349  1 Na d  1       
+     7     -0.229702  1 Na px                67      0.128448  5 C  px         
+    49      0.099613  4 C  px                28     -0.068349  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.175843D+00  Symmetry=a1
-              MO Center= -7.3D-19, -9.2D-15,  1.1D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.176200D+00  Symmetry=a1
+              MO Center=  5.9D-17, -2.0D-14,  1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.339924  4 C  s                 27     -1.299326  2 O  pz         
-    41     -1.299326  3 O  pz                66     -1.291884  5 C  s          
-     6     -0.731263  1 Na s                  9     -0.605485  1 Na pz         
-    23      0.592763  2 O  pz                37      0.592763  3 O  pz         
-    24     -0.537634  2 O  s                 38     -0.537634  3 O  s          
+    52      2.343621  4 C  s                 27     -1.299605  2 O  pz         
+    41     -1.299605  3 O  pz                66     -1.295935  5 C  s          
+     6     -0.731995  1 Na s                  9     -0.606068  1 Na pz         
+    23      0.592776  2 O  pz                37      0.592776  3 O  pz         
+    24     -0.536725  2 O  s                 38     -0.536725  3 O  s          
 
- Vector   56  Occ=0.000000D+00  E= 1.330585D+00  Symmetry=b2
-              MO Center= -7.9D-17,  4.2D-15, -1.4D-01, r^2= 3.9D+00
+ Vector   56  Occ=0.000000D+00  E= 1.330825D+00  Symmetry=b2
+              MO Center= -4.3D-17,  1.9D-14, -1.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.512040  2 O  pz                41     -1.512040  3 O  pz         
-    54      1.367485  4 C  py                 8     -0.844946  1 Na py         
-    15     -0.740006  1 Na d -1              23     -0.654407  2 O  pz         
-    37      0.654407  3 O  pz                68      0.512523  5 C  py         
-    24      0.460228  2 O  s                 38     -0.460228  3 O  s          
+    27      1.511651  2 O  pz                41     -1.511651  3 O  pz         
+    54      1.365713  4 C  py                 8     -0.845011  1 Na py         
+    15     -0.739960  1 Na d -1              23     -0.654443  2 O  pz         
+    37      0.654443  3 O  pz                68      0.513438  5 C  py         
+    24      0.458824  2 O  s                 38     -0.458824  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.377669D+00  Symmetry=b1
-              MO Center=  1.1D-17,  7.6D-14,  9.7D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.378105D+00  Symmetry=b1
+              MO Center=  3.3D-17,  7.5D-14,  9.7D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.606435  4 C  d  1              73     -0.541959  5 C  d  1       
-    53      0.292448  4 C  px                28      0.220313  2 O  d -2       
-    42     -0.220313  3 O  d -2              17      0.155689  1 Na d  1       
-    63      0.122134  5 C  px                49     -0.104862  4 C  px         
-    67     -0.095311  5 C  px                25     -0.090345  2 O  px         
+    59      0.606312  4 C  d  1              73     -0.542063  5 C  d  1       
+    53      0.292562  4 C  px                28      0.220335  2 O  d -2       
+    42     -0.220335  3 O  d -2              17      0.155713  1 Na d  1       
+    63      0.122062  5 C  px                49     -0.105010  4 C  px         
+    67     -0.095394  5 C  px                25     -0.090143  2 O  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.439016D+00  Symmetry=a2
-              MO Center=  2.4D-16, -1.9D-14,  4.0D-01, r^2= 1.6D+00
+ Vector   58  Occ=0.000000D+00  E= 1.439397D+00  Symmetry=a2
+              MO Center=  1.0D-16, -1.9D-14,  4.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.595633  4 C  d -2              28     -0.291098  2 O  d -2       
-    42     -0.291098  3 O  d -2              70      0.279449  5 C  d -2       
-    31      0.250363  2 O  d  1              45     -0.250363  3 O  d  1       
-    25      0.152937  2 O  px                39     -0.152937  3 O  px         
-    14      0.100093  1 Na d -2              21      0.041249  2 O  px         
+    56      0.595509  4 C  d -2              28     -0.291138  2 O  d -2       
+    42     -0.291138  3 O  d -2              70      0.279452  5 C  d -2       
+    31      0.250456  2 O  d  1              45     -0.250456  3 O  d  1       
+    25      0.152624  2 O  px                39     -0.152624  3 O  px         
+    14      0.100034  1 Na d -2              21      0.041412  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.650033D+00  Symmetry=a2
-              MO Center=  2.4D-16,  6.0D-15,  1.9D+00, r^2= 1.0D+00
+ Vector   59  Occ=0.000000D+00  E= 1.650414D+00  Symmetry=a2
+              MO Center=  2.5D-16,  6.0D-15,  1.9D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.953641  5 C  d -2              28      0.143084  2 O  d -2       
-    42      0.143084  3 O  d -2              56     -0.114825  4 C  d -2       
-    31     -0.100384  2 O  d  1              45      0.100384  3 O  d  1       
-    21     -0.057771  2 O  px                35      0.057771  3 O  px         
-    25      0.039058  2 O  px                39     -0.039058  3 O  px         
+    70      0.953644  5 C  d -2              28      0.143082  2 O  d -2       
+    42      0.143082  3 O  d -2              56     -0.114772  4 C  d -2       
+    31     -0.100409  2 O  d  1              45      0.100409  3 O  d  1       
+    21     -0.057782  2 O  px                35      0.057782  3 O  px         
+    25      0.039108  2 O  px                39     -0.039108  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.711016D+00  Symmetry=a1
-              MO Center=  1.0D-16, -7.0D-14, -1.2D-01, r^2= 3.1D+00
+ Vector   60  Occ=0.000000D+00  E= 1.711381D+00  Symmetry=a1
+              MO Center=  8.2D-17, -2.2D-14, -1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.418170  2 O  s                 38      2.418170  3 O  s          
-    55      1.563271  4 C  pz                20     -1.119788  2 O  s          
-    34     -1.119788  3 O  s                  9     -0.978129  1 Na pz         
-     6     -0.967760  1 Na s                 26      0.848668  2 O  py         
-    40     -0.848668  3 O  py                66     -0.711536  5 C  s          
+    24      2.417543  2 O  s                 38      2.417543  3 O  s          
+    55      1.563343  4 C  pz                20     -1.119478  2 O  s          
+    34     -1.119478  3 O  s                  9     -0.977862  1 Na pz         
+     6     -0.967427  1 Na s                 26      0.848588  2 O  py         
+    40     -0.848588  3 O  py                66     -0.711394  5 C  s          
 
- Vector   61  Occ=0.000000D+00  E= 1.769796D+00  Symmetry=a1
-              MO Center= -7.8D-17,  8.1D-14,  6.3D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.770332D+00  Symmetry=a1
+              MO Center= -1.6D-17,  8.2D-14,  6.3D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.633431  4 C  s                 66     -1.186261  5 C  s          
-    24     -0.935823  2 O  s                 38     -0.935823  3 O  s          
-    55      0.850038  4 C  pz                48     -0.632727  4 C  s          
-    20      0.461746  2 O  s                 34      0.461746  3 O  s          
-    27     -0.440998  2 O  pz                41     -0.440998  3 O  pz         
+    52      2.634884  4 C  s                 66     -1.186793  5 C  s          
+    24     -0.936999  2 O  s                 38     -0.936999  3 O  s          
+    55      0.850242  4 C  pz                48     -0.633010  4 C  s          
+    20      0.462340  2 O  s                 34      0.462340  3 O  s          
+    27     -0.441066  2 O  pz                41     -0.441066  3 O  pz         
 
- Vector   62  Occ=0.000000D+00  E= 1.827432D+00  Symmetry=b2
-              MO Center=  9.5D-17,  2.3D-13,  1.4D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.827778D+00  Symmetry=b2
+              MO Center=  2.3D-17,  2.4D-13,  1.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      0.636432  5 C  py                30      0.559273  2 O  d  0       
-    44     -0.559273  3 O  d  0              57     -0.462872  4 C  d -1       
-    22      0.283745  2 O  py                36      0.283745  3 O  py         
-    15      0.274576  1 Na d -1               8      0.265131  1 Na py         
-    76      0.224317  6 H  s                 78     -0.224317  7 H  s          
+    68      0.637433  5 C  py                30      0.559403  2 O  d  0       
+    44     -0.559403  3 O  d  0              57     -0.462569  4 C  d -1       
+    22      0.283662  2 O  py                36      0.283662  3 O  py         
+    15      0.274277  1 Na d -1               8      0.264856  1 Na py         
+    76      0.224707  6 H  s                 78     -0.224707  7 H  s          
 
- Vector   63  Occ=0.000000D+00  E= 1.857416D+00  Symmetry=a2
-              MO Center=  9.6D-16,  4.3D-12, -6.2D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.857750D+00  Symmetry=a2
+              MO Center=  8.9D-16,  4.3D-12, -6.2D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.552640  2 O  d  1              45     -0.552640  3 O  d  1       
-    28      0.447976  2 O  d -2              42      0.447976  3 O  d -2       
-    14      0.138734  1 Na d -2              25      0.092316  2 O  px         
-    39     -0.092316  3 O  px                21     -0.056641  2 O  px         
-    35      0.056641  3 O  px         
+    31      0.552631  2 O  d  1              45     -0.552631  3 O  d  1       
+    28      0.447985  2 O  d -2              42      0.447985  3 O  d -2       
+    14      0.138726  1 Na d -2              25      0.092293  2 O  px         
+    39     -0.092293  3 O  px                21     -0.056645  2 O  px         
+    35      0.056645  3 O  px         
 
- Vector   64  Occ=0.000000D+00  E= 1.867227D+00  Symmetry=b1
-              MO Center=  6.7D-18, -4.3D-12,  2.6D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.867552D+00  Symmetry=b1
+              MO Center= -2.7D-17, -4.3D-12,  2.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.597652  2 O  d  1              45      0.597652  3 O  d  1       
-    73      0.430502  5 C  d  1              28      0.241251  2 O  d -2       
-    42     -0.241251  3 O  d -2              17      0.223576  1 Na d  1       
-    59      0.158281  4 C  d  1               7     -0.151462  1 Na px         
-    67      0.132333  5 C  px                25      0.127286  2 O  px         
+    31      0.597723  2 O  d  1              45      0.597723  3 O  d  1       
+    73      0.430340  5 C  d  1              28      0.241209  2 O  d -2       
+    42     -0.241209  3 O  d -2              17      0.223574  1 Na d  1       
+    59      0.158302  4 C  d  1               7     -0.151519  1 Na px         
+    67      0.132285  5 C  px                25      0.127171  2 O  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.892848D+00  Symmetry=b2
-              MO Center= -8.7D-16,  7.3D-14,  2.1D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.893268D+00  Symmetry=b2
+              MO Center= -9.0D-16,  3.8D-14,  2.1D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.177136  4 C  py                24      3.124351  2 O  s          
-    38     -3.124351  3 O  s                 68     -1.435321  5 C  py         
-    20     -1.125043  2 O  s                 34      1.125043  3 O  s          
-    26      0.723407  2 O  py                40      0.723407  3 O  py         
-    76     -0.495231  6 H  s                 78      0.495231  7 H  s          
+    54      3.176050  4 C  py                24      3.123390  2 O  s          
+    38     -3.123390  3 O  s                 68     -1.434410  5 C  py         
+    20     -1.124732  2 O  s                 34      1.124732  3 O  s          
+    26      0.723192  2 O  py                40      0.723192  3 O  py         
+    76     -0.494885  6 H  s                 78      0.494885  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.930815D+00  Symmetry=a1
-              MO Center=  1.0D-16, -9.8D-14,  3.8D-01, r^2= 2.3D+00
+ Vector   66  Occ=0.000000D+00  E= 1.931232D+00  Symmetry=a1
+              MO Center=  1.1D-16, -8.7D-14,  3.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.361444  4 C  pz                52     -1.998535  4 C  s          
-    24      1.168215  2 O  s                 38      1.168215  3 O  s          
-    66     -0.913469  5 C  s                  9      0.740818  1 Na pz         
-     6      0.728685  1 Na s                 26      0.587815  2 O  py         
-    40     -0.587815  3 O  py                30     -0.495485  2 O  d  0       
+    55      2.361372  4 C  pz                52     -1.999219  4 C  s          
+    24      1.168907  2 O  s                 38      1.168907  3 O  s          
+    66     -0.912586  5 C  s                  9      0.740329  1 Na pz         
+     6      0.728182  1 Na s                 26      0.588088  2 O  py         
+    40     -0.588088  3 O  py                30     -0.495506  2 O  d  0       
 
- Vector   67  Occ=0.000000D+00  E= 1.986345D+00  Symmetry=b2
-              MO Center=  5.5D-17, -3.5D-14,  3.5D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 1.986747D+00  Symmetry=b2
+              MO Center=  7.9D-19, -6.3D-14,  3.5D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.519365  4 C  py                24      1.616802  2 O  s          
-    38     -1.616802  3 O  s                 68     -1.033354  5 C  py         
-    27      0.646039  2 O  pz                41     -0.646039  3 O  pz         
-    32      0.462013  2 O  d  2              46     -0.462013  3 O  d  2       
-    71      0.424826  5 C  d -1              57     -0.416415  4 C  d -1       
+    54      2.521619  4 C  py                24      1.618821  2 O  s          
+    38     -1.618821  3 O  s                 68     -1.033982  5 C  py         
+    27      0.646279  2 O  pz                41     -0.646279  3 O  pz         
+    32      0.461892  2 O  d  2              46     -0.461892  3 O  d  2       
+    71      0.425165  5 C  d -1              57     -0.416811  4 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.039484D+00  Symmetry=a1
-              MO Center=  1.0D-16, -1.4D-13,  1.2D+00, r^2= 2.3D+00
+ Vector   68  Occ=0.000000D+00  E= 2.039890D+00  Symmetry=a1
+              MO Center=  1.0D-16, -1.5D-13,  1.2D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.735598  5 C  s                 55     -1.163059  4 C  pz         
-    74     -0.762572  5 C  d  2              24     -0.626498  2 O  s          
-    38     -0.626498  3 O  s                 69     -0.526517  5 C  pz         
-    62     -0.443511  5 C  s                 75     -0.435688  6 H  s          
-    77     -0.435688  7 H  s                 60     -0.339938  4 C  d  2       
+    66      1.735969  5 C  s                 55     -1.163838  4 C  pz         
+    74     -0.762885  5 C  d  2              24     -0.627061  2 O  s          
+    38     -0.627061  3 O  s                 69     -0.526681  5 C  pz         
+    62     -0.443455  5 C  s                 75     -0.435824  6 H  s          
+    77     -0.435824  7 H  s                 60     -0.339870  4 C  d  2       
 
- Vector   69  Occ=0.000000D+00  E= 2.069479D+00  Symmetry=b1
-              MO Center=  3.8D-17, -2.6D-14,  7.8D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.069866D+00  Symmetry=b1
+              MO Center=  3.9D-17, -2.6D-14,  7.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.671621  5 C  d  1              53     -0.597925  4 C  px         
-    31     -0.419562  2 O  d  1              45     -0.419562  3 O  d  1       
-    28      0.398339  2 O  d -2              42     -0.398339  3 O  d -2       
-    25      0.312005  2 O  px                39      0.312005  3 O  px         
-    67      0.274383  5 C  px                49     -0.237031  4 C  px         
+    73      0.671670  5 C  d  1              53     -0.598392  4 C  px         
+    31     -0.419462  2 O  d  1              45     -0.419462  3 O  d  1       
+    28      0.398391  2 O  d -2              42     -0.398391  3 O  d -2       
+    25      0.312233  2 O  px                39      0.312233  3 O  px         
+    67      0.274475  5 C  px                49     -0.236908  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.107860D+00  Symmetry=b2
-              MO Center= -2.5D-17,  1.9D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.108200D+00  Symmetry=b2
+              MO Center= -5.0D-17,  1.8D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.130489  4 C  py                24      1.597773  2 O  s          
-    38     -1.597773  3 O  s                 68     -1.385559  5 C  py         
-    71     -0.761534  5 C  d -1              75     -0.646779  6 H  s          
-    77      0.646779  7 H  s                 20     -0.513371  2 O  s          
-    34      0.513371  3 O  s                 27      0.462882  2 O  pz         
+    54      2.131469  4 C  py                24      1.598330  2 O  s          
+    38     -1.598330  3 O  s                 68     -1.385988  5 C  py         
+    71     -0.761491  5 C  d -1              75     -0.646781  6 H  s          
+    77      0.646781  7 H  s                 20     -0.513449  2 O  s          
+    34      0.513449  3 O  s                 27      0.463209  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.195624D+00  Symmetry=a1
-              MO Center=  6.8D-17, -3.7D-14,  1.3D+00, r^2= 2.0D+00
+ Vector   71  Occ=0.000000D+00  E= 2.196022D+00  Symmetry=a1
+              MO Center=  5.9D-17, -4.3D-14,  1.3D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.339445  4 C  pz                69      0.747759  5 C  pz         
-    66     -0.724480  5 C  s                 74     -0.598249  5 C  d  2       
-    72     -0.580935  5 C  d  0              24      0.562858  2 O  s          
-    38      0.562858  3 O  s                 60      0.501471  4 C  d  2       
-    52     -0.406051  4 C  s                 48      0.390907  4 C  s          
+    55      1.341043  4 C  pz                69      0.748298  5 C  pz         
+    66     -0.726204  5 C  s                 74     -0.597876  5 C  d  2       
+    72     -0.581419  5 C  d  0              24      0.563573  2 O  s          
+    38      0.563573  3 O  s                 60      0.501302  4 C  d  2       
+    52     -0.405717  4 C  s                 48      0.391082  4 C  s          
 
- Vector   72  Occ=0.000000D+00  E= 2.453013D+00  Symmetry=a1
-              MO Center=  3.0D-16, -4.7D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.453426D+00  Symmetry=a1
+              MO Center=  2.8D-16, -1.5D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.015171  5 C  s                 52     -2.584707  4 C  s          
-    55     -2.136640  4 C  pz                69     -1.448138  5 C  pz         
-    72      0.851595  5 C  d  0              60      0.629020  4 C  d  2       
-    58     -0.528294  4 C  d  0              48      0.470116  4 C  s          
-    51     -0.408724  4 C  pz                65     -0.355741  5 C  pz         
+    66      3.014621  5 C  s                 52     -2.585428  4 C  s          
+    55     -2.135910  4 C  pz                69     -1.447804  5 C  pz         
+    72      0.851224  5 C  d  0              60      0.629276  4 C  d  2       
+    58     -0.528457  4 C  d  0              48      0.470766  4 C  s          
+    51     -0.408633  4 C  pz                65     -0.355794  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.489630D+00  Symmetry=b1
-              MO Center= -1.9D-16, -3.7D-14,  4.7D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.490041D+00  Symmetry=b1
+              MO Center= -1.8D-16, -3.6D-14,  4.7D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.889465  4 C  d  1              28     -0.592593  2 O  d -2       
-    42      0.592593  3 O  d -2              73      0.432446  5 C  d  1       
-    25     -0.293148  2 O  px                39     -0.293148  3 O  px         
-    53      0.213347  4 C  px                49      0.188680  4 C  px         
-    17     -0.075052  1 Na d  1               7      0.068640  1 Na px         
+    59      0.889537  4 C  d  1              28     -0.592561  2 O  d -2       
+    42      0.592561  3 O  d -2              73      0.432398  5 C  d  1       
+    25     -0.293203  2 O  px                39     -0.293203  3 O  px         
+    53      0.213477  4 C  px                49      0.188621  4 C  px         
+    17     -0.075046  1 Na d  1               7      0.068651  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.660336D+00  Symmetry=a2
-              MO Center=  1.7D-17, -1.9D-15,  3.1D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.660715D+00  Symmetry=a2
+              MO Center=  7.9D-17, -1.7D-15,  3.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.035206  4 C  d -2              28      0.548100  2 O  d -2       
-    42      0.548100  3 O  d -2              31     -0.419194  2 O  d  1       
-    45      0.419194  3 O  d  1              25      0.251993  2 O  px         
-    39     -0.251993  3 O  px                70     -0.108612  5 C  d -2       
+    56      1.035283  4 C  d -2              28      0.548067  2 O  d -2       
+    42      0.548067  3 O  d -2              31     -0.419150  2 O  d  1       
+    45      0.419150  3 O  d  1              25      0.252026  2 O  px         
+    39     -0.252026  3 O  px                70     -0.108612  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.803826D+00  Symmetry=b2
-              MO Center= -8.7D-18,  7.4D-14,  5.3D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.804192D+00  Symmetry=b2
+              MO Center= -1.6D-17,  1.2D-13,  5.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.287616  2 O  s                 38     -2.287616  3 O  s          
-    54      2.155908  4 C  py                27      0.925848  2 O  pz         
-    41     -0.925848  3 O  pz                50      0.857968  4 C  py         
-    20     -0.832825  2 O  s                 34      0.832825  3 O  s          
-    26      0.820365  2 O  py                40      0.820365  3 O  py         
+    24      2.288431  2 O  s                 38     -2.288431  3 O  s          
+    54      2.156821  4 C  py                27      0.926143  2 O  pz         
+    41     -0.926143  3 O  pz                50      0.858179  4 C  py         
+    20     -0.833027  2 O  s                 34      0.833027  3 O  s          
+    26      0.820639  2 O  py                40      0.820639  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.940589D+00  Symmetry=a1
-              MO Center= -6.6D-18, -5.4D-13,  1.7D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.941010D+00  Symmetry=a1
+              MO Center= -1.9D-17, -3.9D-13,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.674519  4 C  s                 24      2.484351  2 O  s          
-    38      2.484351  3 O  s                 55      1.837252  4 C  pz         
-    26      1.451960  2 O  py                40     -1.451960  3 O  py         
-    48     -1.322509  4 C  s                 32     -0.718853  2 O  d  2       
-    46     -0.718853  3 O  d  2              20     -0.709923  2 O  s          
+    52     -2.675810  4 C  s                 24      2.484989  2 O  s          
+    38      2.484989  3 O  s                 55      1.837666  4 C  pz         
+    26      1.452230  2 O  py                40     -1.452230  3 O  py         
+    48     -1.322304  4 C  s                 32     -0.718826  2 O  d  2       
+    46     -0.718826  3 O  d  2              20     -0.710064  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 2.997682D+00  Symmetry=b2
-              MO Center=  9.0D-17,  4.0D-13,  4.7D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 2.998011D+00  Symmetry=b2
+              MO Center=  5.3D-17,  1.9D-13,  4.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.870592  2 O  s                 38     -1.870592  3 O  s          
-    54      1.537745  4 C  py                57     -1.160091  4 C  d -1       
-    50      1.123715  4 C  py                26      0.917532  2 O  py         
-    40      0.917532  3 O  py                32     -0.614517  2 O  d  2       
-    46      0.614517  3 O  d  2              68     -0.585456  5 C  py         
+    24      1.870173  2 O  s                 38     -1.870173  3 O  s          
+    54      1.537311  4 C  py                57     -1.160210  4 C  d -1       
+    50      1.123546  4 C  py                26      0.917381  2 O  py         
+    40      0.917381  3 O  py                32     -0.614463  2 O  d  2       
+    46      0.614463  3 O  d  2              68     -0.585291  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.103262D+00  Symmetry=a1
-              MO Center= -2.9D-17,  2.8D-14,  3.5D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.103612D+00  Symmetry=a1
+              MO Center= -3.1D-17,  4.9D-14,  3.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.226888  4 C  s                 58     -0.978161  4 C  d  0       
-    60     -0.931405  4 C  d  2              24     -0.856956  2 O  s          
-    38     -0.856956  3 O  s                 29     -0.751604  2 O  d -1       
-    43      0.751604  3 O  d -1              27     -0.628194  2 O  pz         
-    41     -0.628194  3 O  pz                48      0.620435  4 C  s          
+    52      1.227449  4 C  s                 58     -0.978155  4 C  d  0       
+    60     -0.931493  4 C  d  2              24     -0.856987  2 O  s          
+    38     -0.856987  3 O  s                 29     -0.751572  2 O  d -1       
+    43      0.751572  3 O  d -1              27     -0.628283  2 O  pz         
+    41     -0.628283  3 O  pz                48      0.620254  4 C  s          
 
 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.843455D+01  Symmetry=a1
-              MO Center= -9.1D-24,  2.8D-21, -1.9D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.843441D+01  Symmetry=a1
+              MO Center= -9.2D-24,  5.2D-21, -1.9D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997727  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909523D+01  Symmetry=b2
-              MO Center=  4.0D-18,  1.5D-10, -1.8D-02, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909487D+01  Symmetry=b2
+              MO Center=  8.6D-18,  2.1D-10, -1.8D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703723  2 O  s                 33     -0.703723  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909516D+01  Symmetry=a1
-              MO Center= -3.4D-21, -1.5D-10, -1.8D-02, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909480D+01  Symmetry=a1
+              MO Center= -5.4D-21, -2.1D-10, -1.8D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703688  2 O  s                 33      0.703688  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.028005D+01  Symmetry=a1
-              MO Center=  4.8D-20, -9.8D-18,  5.8D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027976D+01  Symmetry=a1
+              MO Center=  3.7D-20, -2.1D-17,  5.8D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995129  4 C  s                 48      0.036782  4 C  s          
+    47      0.995129  4 C  s                 48      0.036779  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.018335D+01  Symmetry=a1
-              MO Center=  4.7D-21,  3.6D-18,  2.0D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.018300D+01  Symmetry=a1
+              MO Center=  4.6D-21, -4.2D-18,  2.0D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     61      0.995204  5 C  s                 62      0.033923  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.175353D+00  Symmetry=a1
-              MO Center= -1.2D-17, -2.7D-18, -1.9D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.175218D+00  Symmetry=a1
+              MO Center=  1.8D-18,  4.5D-18, -1.9D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.026495  1 Na s                  1     -0.246097  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.110687D+00  Symmetry=a1
-              MO Center=  3.3D-16,  3.5D-16, -1.8D+00, r^2= 4.2D-01
+ Vector    7  Occ=1.000000D+00  E=-1.110569D+00  Symmetry=a1
+              MO Center= -1.5D-16, -4.2D-16, -1.8D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.970008  1 Na pz                24      0.058032  2 O  s          
-    38      0.058032  3 O  s                 20      0.053321  2 O  s          
-    34      0.053321  3 O  s                 48      0.044045  4 C  s          
-    19     -0.026126  2 O  s                 33     -0.026126  3 O  s          
+     5      0.970156  1 Na pz                24      0.057895  2 O  s          
+    38      0.057895  3 O  s                 20      0.053129  2 O  s          
+    34      0.053129  3 O  s                 48      0.043872  4 C  s          
+    19     -0.026043  2 O  s                 33     -0.026043  3 O  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.108076D+00  Symmetry=b1
-              MO Center= -2.1D-16,  3.8D-17, -1.9D+00, r^2= 2.4D-01
+ Vector    8  Occ=1.000000D+00  E=-1.107918D+00  Symmetry=b1
+              MO Center=  1.5D-16,  2.9D-17, -1.9D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.995841  1 Na px         
+     3      0.995844  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.107093D+00  Symmetry=b2
-              MO Center= -7.6D-17, -6.1D-17, -1.9D+00, r^2= 2.5D-01
+ Vector    9  Occ=1.000000D+00  E=-1.106943D+00  Symmetry=b2
+              MO Center=  4.5D-17,  3.4D-16, -1.9D+00, r^2= 2.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.993563  1 Na py         
+     4      0.993566  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.022145D+00  Symmetry=a1
-              MO Center= -1.3D-17,  1.9D-14,  8.8D-02, r^2= 1.3D+00
+ Vector   10  Occ=1.000000D+00  E=-1.021737D+00  Symmetry=a1
+              MO Center= -1.9D-17, -1.4D-15,  8.8D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.275251  2 O  s                 34      0.275251  3 O  s          
-    24      0.270733  2 O  s                 38      0.270733  3 O  s          
-    48      0.256213  4 C  s                  5     -0.221360  1 Na pz         
-    47     -0.132913  4 C  s                 19     -0.127755  2 O  s          
-    33     -0.127755  3 O  s                 22      0.098205  2 O  py         
+    20      0.275318  2 O  s                 34      0.275318  3 O  s          
+    24      0.270993  2 O  s                 38      0.270993  3 O  s          
+    48      0.256302  4 C  s                  5     -0.220698  1 Na pz         
+    47     -0.132884  4 C  s                 19     -0.127798  2 O  s          
+    33     -0.127798  3 O  s                 22      0.098200  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.321580D-01  Symmetry=b2
-              MO Center=  2.6D-16, -2.0D-14,  1.3D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.317826D-01  Symmetry=b2
+              MO Center=  6.8D-16,  2.0D-15,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.337387  2 O  s                 38     -0.337387  3 O  s          
-    20      0.329401  2 O  s                 34     -0.329401  3 O  s          
-    50     -0.256997  4 C  py                19     -0.151378  2 O  s          
-    33      0.151378  3 O  s                 22      0.077088  2 O  py         
-    36      0.077088  3 O  py                 4      0.062879  1 Na py         
+    24      0.337476  2 O  s                 38     -0.337476  3 O  s          
+    20      0.329422  2 O  s                 34     -0.329422  3 O  s          
+    50     -0.256964  4 C  py                19     -0.151391  2 O  s          
+    33      0.151391  3 O  s                 22      0.077054  2 O  py         
+    36      0.077054  3 O  py                 4      0.062849  1 Na py         
 
- Vector   12  Occ=1.000000D+00  E=-6.860537D-01  Symmetry=a1
-              MO Center= -1.3D-16,  2.5D-16,  1.7D+00, r^2= 1.4D+00
+ Vector   12  Occ=1.000000D+00  E=-6.856554D-01  Symmetry=a1
+              MO Center=  1.5D-16,  1.1D-15,  1.7D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.355687  5 C  s                 66      0.308464  5 C  s          
-    51      0.230164  4 C  pz                61     -0.181996  5 C  s          
-    48      0.142720  4 C  s                 75      0.125475  6 H  s          
-    77      0.125475  7 H  s                 24     -0.121042  2 O  s          
-    38     -0.121042  3 O  s                 52      0.109761  4 C  s          
+    62      0.355826  5 C  s                 66      0.308380  5 C  s          
+    51      0.230002  4 C  pz                61     -0.182029  5 C  s          
+    48      0.142750  4 C  s                 75      0.125583  6 H  s          
+    77      0.125583  7 H  s                 24     -0.120868  2 O  s          
+    38     -0.120868  3 O  s                 52      0.109809  4 C  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.052774D-01  Symmetry=a1
-              MO Center= -4.4D-17, -2.0D-15,  1.2D+00, r^2= 2.9D+00
+ Vector   13  Occ=1.000000D+00  E=-5.050691D-01  Symmetry=a1
+              MO Center= -7.2D-17,  9.0D-16,  1.2D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65     -0.286788  5 C  pz                48      0.271356  4 C  s          
-    52      0.238570  4 C  s                 24     -0.229082  2 O  s          
-    38     -0.229082  3 O  s                 22      0.149103  2 O  py         
-    36     -0.149103  3 O  py                20     -0.145840  2 O  s          
-    34     -0.145840  3 O  s                 75     -0.142051  6 H  s          
+    65     -0.286819  5 C  pz                48      0.271553  4 C  s          
+    52      0.236880  4 C  s                 24     -0.228912  2 O  s          
+    38     -0.228912  3 O  s                 22      0.149072  2 O  py         
+    36     -0.149072  3 O  py                20     -0.145777  2 O  s          
+    34     -0.145777  3 O  s                 75     -0.141928  6 H  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.418454D-01  Symmetry=b2
-              MO Center= -2.4D-16,  8.7D-14,  1.3D+00, r^2= 2.8D+00
+ Vector   14  Occ=1.000000D+00  E=-4.415247D-01  Symmetry=b2
+              MO Center=  4.9D-16,  2.0D-14,  1.3D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.350568  5 C  py                50      0.230652  4 C  py         
-    75     -0.181040  6 H  s                 77      0.181040  7 H  s          
-    23     -0.176600  2 O  pz                37      0.176600  3 O  pz         
-    24      0.175045  2 O  s                 38     -0.175045  3 O  s          
-    68      0.146450  5 C  py                22     -0.132649  2 O  py         
+    64      0.350247  5 C  py                50      0.231015  4 C  py         
+    75     -0.180899  6 H  s                 77      0.180899  7 H  s          
+    23     -0.176825  2 O  pz                37      0.176825  3 O  pz         
+    24      0.174682  2 O  s                 38     -0.174682  3 O  s          
+    68      0.146076  5 C  py                22     -0.132993  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.339604D-01  Symmetry=a1
-              MO Center=  5.2D-19, -8.0D-14,  6.0D-01, r^2= 2.5D+00
+ Vector   15  Occ=1.000000D+00  E=-4.336601D-01  Symmetry=a1
+              MO Center= -4.7D-19, -1.9D-14,  6.0D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.350891  4 C  pz                22     -0.294398  2 O  py         
-    36      0.294398  3 O  py                65     -0.241949  5 C  pz         
-    24      0.195889  2 O  s                 38      0.195889  3 O  s          
-    26     -0.172506  2 O  py                40      0.172506  3 O  py         
-    69     -0.126466  5 C  pz                20      0.106972  2 O  s          
+    51      0.351044  4 C  pz                22     -0.294412  2 O  py         
+    36      0.294412  3 O  py                65     -0.241994  5 C  pz         
+    24      0.195726  2 O  s                 38      0.195726  3 O  s          
+    26     -0.172614  2 O  py                40      0.172614  3 O  py         
+    69     -0.127104  5 C  pz                20      0.106894  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-3.950164D-01  Symmetry=b1
-              MO Center=  8.4D-16,  4.6D-15,  2.9D-01, r^2= 1.6D+00
+ Vector   16  Occ=1.000000D+00  E=-3.944728D-01  Symmetry=b1
+              MO Center= -1.3D-16,  1.4D-15,  2.9D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.382623  4 C  px                21      0.310043  2 O  px         
-    35      0.310043  3 O  px                53      0.206355  4 C  px         
-    25      0.193759  2 O  px                39      0.193759  3 O  px         
-    63      0.089730  5 C  px                67      0.049701  5 C  px         
-     3     -0.026078  1 Na px                 7      0.026049  1 Na px         
+    49      0.382527  4 C  px                21      0.310316  2 O  px         
+    35      0.310316  3 O  px                53      0.205201  4 C  px         
+    25      0.194306  2 O  px                39      0.194306  3 O  px         
+    63      0.089650  5 C  px                67      0.049810  5 C  px         
+     3     -0.026087  1 Na px                 7      0.026136  1 Na px         
 
- Vector   17  Occ=1.000000D+00  E=-3.871553D-01  Symmetry=b2
-              MO Center=  1.1D-30, -1.3D-15,  9.2D-01, r^2= 3.2D+00
+ Vector   17  Occ=1.000000D+00  E=-3.868994D-01  Symmetry=b2
+              MO Center= -2.3D-29, -9.9D-16,  9.2D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.286906  4 C  py                64     -0.279611  5 C  py         
-    22     -0.247627  2 O  py                36     -0.247627  3 O  py         
-    23     -0.182689  2 O  pz                37      0.182689  3 O  pz         
-    75      0.171137  6 H  s                 77     -0.171137  7 H  s          
-    76      0.168927  6 H  s                 78     -0.168927  7 H  s          
+    50      0.286548  4 C  py                64     -0.280081  5 C  py         
+    22     -0.247371  2 O  py                36     -0.247371  3 O  py         
+    23     -0.182515  2 O  pz                37      0.182515  3 O  pz         
+    75      0.171430  6 H  s                 77     -0.171430  7 H  s          
+    76      0.169404  6 H  s                 78     -0.169404  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.623538D-01  Symmetry=a1
-              MO Center= -1.3D-16,  3.8D-14,  2.1D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.620390D-01  Symmetry=a1
+              MO Center= -1.6D-16, -1.7D-15,  2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.405031  2 O  pz                37      0.405031  3 O  pz         
-    27      0.283426  2 O  pz                41      0.283426  3 O  pz         
-    65      0.236475  5 C  pz                66     -0.225729  5 C  s          
-     6     -0.190193  1 Na s                 51     -0.148874  4 C  pz         
-    69      0.105521  5 C  pz                76      0.097372  6 H  s          
+    23      0.404975  2 O  pz                37      0.404975  3 O  pz         
+    27      0.283396  2 O  pz                41      0.283396  3 O  pz         
+    65      0.236324  5 C  pz                66     -0.225816  5 C  s          
+     6     -0.190424  1 Na s                 51     -0.148717  4 C  pz         
+    69      0.106009  5 C  pz                76      0.097183  6 H  s          
 
- Vector   19  Occ=1.000000D+00  E=-2.507511D-01  Symmetry=a2
-              MO Center= -5.5D-15, -6.2D-15, -7.5D-03, r^2= 1.9D+00
+ Vector   19  Occ=1.000000D+00  E=-2.505046D-01  Symmetry=a2
+              MO Center= -8.6D-16, -2.2D-15, -7.5D-03, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.451516  2 O  px                35     -0.451516  3 O  px         
-    25      0.360885  2 O  px                39     -0.360885  3 O  px         
-    56     -0.042244  4 C  d -2       
+    21      0.451475  2 O  px                35     -0.451475  3 O  px         
+    25      0.360934  2 O  px                39     -0.360934  3 O  px         
+    56     -0.042204  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.449940D-01  Symmetry=b2
-              MO Center=  5.2D-15, -4.2D-14,  8.3D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.446274D-01  Symmetry=b2
+              MO Center= -5.6D-16, -8.6D-16,  8.3D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.335392  2 O  pz                37      0.335392  3 O  pz         
-    22      0.319751  2 O  py                36      0.319751  3 O  py         
-    26      0.260452  2 O  py                40      0.260452  3 O  py         
-    27     -0.227812  2 O  pz                41      0.227812  3 O  pz         
-    54      0.150302  4 C  py                64     -0.074948  5 C  py         
+    23     -0.335365  2 O  pz                37      0.335365  3 O  pz         
+    22      0.319814  2 O  py                36      0.319814  3 O  py         
+    26      0.260423  2 O  py                40      0.260423  3 O  py         
+    27     -0.227809  2 O  pz                41      0.227809  3 O  pz         
+    54      0.149979  4 C  py                64     -0.074778  5 C  py         
 
- Vector   21  Occ=0.000000D+00  E=-9.256694D-02  Symmetry=b1
-              MO Center=  1.6D-14, -1.0D-15,  1.5D+00, r^2= 2.1D+00
+ Vector   21  Occ=0.000000D+00  E=-9.213846D-02  Symmetry=b1
+              MO Center= -3.3D-16, -4.2D-16,  1.5D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67      0.485359  5 C  px                63      0.450842  5 C  px         
-    21     -0.216996  2 O  px                35     -0.216996  3 O  px         
-    25     -0.184747  2 O  px                39     -0.184747  3 O  px         
-    49      0.164588  4 C  px                53      0.104596  4 C  px         
-     7     -0.087408  1 Na px                59     -0.034865  4 C  d  1       
+    67      0.485785  5 C  px                63      0.451046  5 C  px         
+    21     -0.216643  2 O  px                35     -0.216643  3 O  px         
+    25     -0.184365  2 O  px                39     -0.184365  3 O  px         
+    49      0.164949  4 C  px                53      0.103849  4 C  px         
+     7     -0.087250  1 Na px                59     -0.034827  4 C  d  1       
 
- Vector   22  Occ=0.000000D+00  E=-2.851134D-03  Symmetry=a1
-              MO Center=  9.8D-15, -6.6D-15, -2.2D+00, r^2= 9.2D+00
+ Vector   22  Occ=0.000000D+00  E=-2.855067D-03  Symmetry=a1
+              MO Center=  1.1D-14,  1.2D-14, -2.2D+00, r^2= 9.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.170062  1 Na s                  2     -0.195897  1 Na s          
-    66     -0.195550  5 C  s                 24     -0.135508  2 O  s          
-    38     -0.135508  3 O  s                  6     -0.123370  1 Na s          
-     9     -0.112940  1 Na pz                23      0.066920  2 O  pz         
-    37      0.066920  3 O  pz                20     -0.060521  2 O  s          
+    10      1.166223  1 Na s                  2     -0.195548  1 Na s          
+    66     -0.194429  5 C  s                 24     -0.133458  2 O  s          
+    38     -0.133458  3 O  s                  6     -0.120245  1 Na s          
+     9     -0.112178  1 Na pz                23      0.067109  2 O  pz         
+    37      0.067109  3 O  pz                20     -0.060093  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.875951D-02  Symmetry=b1
-              MO Center=  3.2D-16,  8.0D-16, -1.9D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.888258D-02  Symmetry=b1
+              MO Center= -8.1D-15,  3.3D-16, -1.9D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.033023  1 Na px                49     -0.137157  4 C  px         
-    53     -0.133267  4 C  px                67      0.058304  5 C  px         
-     3     -0.056436  1 Na px                 7     -0.041180  1 Na px         
-    63      0.025147  5 C  px         
+    11      1.033184  1 Na px                49     -0.136903  4 C  px         
+    53     -0.133949  4 C  px                67      0.058578  5 C  px         
+     3     -0.056386  1 Na px                 7     -0.041449  1 Na px         
+    63      0.025282  5 C  px         
 
- Vector   24  Occ=0.000000D+00  E= 2.951954D-02  Symmetry=b2
-              MO Center= -4.4D-17,  6.5D-15, -2.0D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.947303D-02  Symmetry=b2
+              MO Center= -3.3D-16, -1.6D-14, -2.0D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.095717  1 Na py                24      0.113781  2 O  s          
-    38     -0.113781  3 O  s                  8     -0.104593  1 Na py         
-    50      0.053693  4 C  py                26     -0.053423  2 O  py         
-    40     -0.053423  3 O  py                22     -0.050201  2 O  py         
-    36     -0.050201  3 O  py                20      0.049482  2 O  s          
+    12      1.095614  1 Na py                24      0.113580  2 O  s          
+    38     -0.113580  3 O  s                  8     -0.104320  1 Na py         
+    50      0.053797  4 C  py                26     -0.053483  2 O  py         
+    40     -0.053483  3 O  py                22     -0.050238  2 O  py         
+    36     -0.050238  3 O  py                20      0.049517  2 O  s          
 
- Vector   25  Occ=0.000000D+00  E= 3.494847D-02  Symmetry=a1
-              MO Center= -1.9D-14, -2.5D-15, -1.5D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.515311D-02  Symmetry=a1
+              MO Center= -1.9D-15,  5.5D-15, -1.5D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.232116  1 Na pz                10      0.476009  1 Na s          
-     6     -0.386609  1 Na s                  9     -0.254943  1 Na pz         
-    66     -0.240862  5 C  s                 24     -0.174707  2 O  s          
-    38     -0.174707  3 O  s                 55     -0.145217  4 C  pz         
-    69     -0.093783  5 C  pz                76      0.074983  6 H  s          
+    13      1.232270  1 Na pz                10      0.484402  1 Na s          
+     6     -0.386025  1 Na s                  9     -0.254578  1 Na pz         
+    66     -0.242141  5 C  s                 24     -0.174604  2 O  s          
+    38     -0.174604  3 O  s                 55     -0.143235  4 C  pz         
+    69     -0.092412  5 C  pz                76      0.074546  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.023697D-01  Symmetry=b1
-              MO Center=  1.9D-15,  2.2D-15,  7.6D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 1.028242D-01  Symmetry=b1
+              MO Center=  7.5D-16,  6.2D-16,  7.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.624319  4 C  px                49      0.556815  4 C  px         
-    67     -0.489986  5 C  px                25     -0.325567  2 O  px         
-    39     -0.325567  3 O  px                21     -0.275871  2 O  px         
-    35     -0.275871  3 O  px                63     -0.272140  5 C  px         
-    11      0.223001  1 Na px                 7     -0.137932  1 Na px         
+    53      0.623748  4 C  px                49      0.557547  4 C  px         
+    67     -0.489805  5 C  px                25     -0.325393  2 O  px         
+    39     -0.325393  3 O  px                21     -0.275649  2 O  px         
+    35     -0.275649  3 O  px                63     -0.271604  5 C  px         
+    11      0.223696  1 Na px                 7     -0.138663  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.351078D-01  Symmetry=a1
-              MO Center= -5.4D-16,  3.6D-15, -3.0D+00, r^2= 9.2D+00
+ Vector   27  Occ=0.000000D+00  E= 1.350124D-01  Symmetry=a1
+              MO Center= -4.1D-15,  1.0D-14, -3.0D+00, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.934333  1 Na s                 10     -1.673299  1 Na s          
-     9     -0.507098  1 Na pz                13      0.399487  1 Na pz         
-    66      0.141755  5 C  s                 55     -0.090467  4 C  pz         
-     5      0.089194  1 Na pz                52      0.077278  4 C  s          
-    23      0.074815  2 O  pz                37      0.074815  3 O  pz         
+     6      1.931977  1 Na s                 10     -1.672998  1 Na s          
+     9     -0.511656  1 Na pz                13      0.400673  1 Na pz         
+    66      0.138954  5 C  s                 55     -0.091230  4 C  pz         
+     5      0.089812  1 Na pz                52      0.077423  4 C  s          
+    23      0.074377  2 O  pz                37      0.074377  3 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.615256D-01  Symmetry=a1
-              MO Center=  2.1D-15, -7.7D-15,  2.3D+00, r^2= 4.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.618649D-01  Symmetry=a1
+              MO Center= -2.8D-16, -2.9D-14,  2.3D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.673118  5 C  s                 76     -1.429651  6 H  s          
-    78     -1.429651  7 H  s                 69      0.845246  5 C  pz         
-    10      0.298323  1 Na s                 65      0.263306  5 C  pz         
-    13      0.211769  1 Na pz                 9      0.200236  1 Na pz         
-    55      0.173989  4 C  pz                62      0.173187  5 C  s          
+    66      1.678210  5 C  s                 76     -1.429252  6 H  s          
+    78     -1.429252  7 H  s                 69      0.840372  5 C  pz         
+    10      0.294234  1 Na s                 65      0.263562  5 C  pz         
+    13      0.211955  1 Na pz                 9      0.199357  1 Na pz         
+    62      0.173063  5 C  s                 55      0.170367  4 C  pz         
 
- Vector   29  Occ=0.000000D+00  E= 1.708527D-01  Symmetry=b2
-              MO Center= -2.3D-16,  4.9D-15,  8.3D-01, r^2= 9.5D+00
+ Vector   29  Occ=0.000000D+00  E= 1.710140D-01  Symmetry=b2
+              MO Center=  8.3D-17,  2.1D-14,  8.3D-01, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.258129  6 H  s                 78     -1.258129  7 H  s          
-    68      1.162615  5 C  py                 8      0.897617  1 Na py         
-    12     -0.492750  1 Na py                64      0.323831  5 C  py         
-    54     -0.175947  4 C  py                 4     -0.137726  1 Na py         
-    50      0.112881  4 C  py                24      0.080964  2 O  s          
+    76      1.256935  6 H  s                 78     -1.256935  7 H  s          
+    68      1.161668  5 C  py                 8      0.899267  1 Na py         
+    12     -0.493939  1 Na py                64      0.323454  5 C  py         
+    54     -0.175957  4 C  py                 4     -0.137939  1 Na py         
+    50      0.112922  4 C  py                24      0.081204  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.790533D-01  Symmetry=b1
-              MO Center= -1.0D-14,  1.4D-15, -1.9D+00, r^2= 7.7D+00
+ Vector   30  Occ=0.000000D+00  E= 1.792804D-01  Symmetry=b1
+              MO Center=  2.8D-15,  2.2D-15, -1.9D+00, r^2= 7.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.388781  1 Na px                11     -0.857946  1 Na px         
-     3     -0.223312  1 Na px                25     -0.105177  2 O  px         
-    39     -0.105177  3 O  px                21     -0.096725  2 O  px         
-    35     -0.096725  3 O  px                63      0.045466  5 C  px         
-    53      0.039734  4 C  px         
+     7      1.388633  1 Na px                11     -0.857645  1 Na px         
+     3     -0.223300  1 Na px                25     -0.105061  2 O  px         
+    39     -0.105061  3 O  px                21     -0.096757  2 O  px         
+    35     -0.096757  3 O  px                63      0.045225  5 C  px         
+    53      0.039818  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.050777D-01  Symmetry=b2
-              MO Center=  7.4D-17,  3.0D-15, -3.3D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.052039D-01  Symmetry=b2
+              MO Center=  6.0D-16,  5.6D-15, -3.3D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.159842  1 Na py                76     -1.075646  6 H  s          
-    78      1.075646  7 H  s                 68     -0.955888  5 C  py         
-    12     -0.685521  1 Na py                64     -0.283087  5 C  py         
-    24      0.174620  2 O  s                 38     -0.174620  3 O  s          
-     4     -0.169244  1 Na py                54      0.157385  4 C  py         
+     8      1.158555  1 Na py                76     -1.077932  6 H  s          
+    78      1.077932  7 H  s                 68     -0.958354  5 C  py         
+    12     -0.684915  1 Na py                64     -0.283559  5 C  py         
+    24      0.175483  2 O  s                 38     -0.175483  3 O  s          
+     4     -0.169051  1 Na py                54      0.159189  4 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.396613D-01  Symmetry=a1
-              MO Center=  6.1D-15, -1.0D-14, -8.4D-01, r^2= 8.3D+00
+ Vector   32  Occ=0.000000D+00  E= 2.397197D-01  Symmetry=a1
+              MO Center= -6.4D-16, -5.5D-15, -8.4D-01, r^2= 8.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.568768  1 Na pz                66     -1.372438  5 C  s          
-    52      1.199111  4 C  s                  6      1.104024  1 Na s          
-    55      0.885517  4 C  pz                69      0.805642  5 C  pz         
-    13     -0.773991  1 Na pz                10     -0.635472  1 Na s          
-    24     -0.394572  2 O  s                 38     -0.394572  3 O  s          
+     9      1.568226  1 Na pz                66     -1.371751  5 C  s          
+    52      1.193607  4 C  s                  6      1.109879  1 Na s          
+    55      0.888651  4 C  pz                69      0.806615  5 C  pz         
+    13     -0.773260  1 Na pz                10     -0.638856  1 Na s          
+    24     -0.391959  2 O  s                 38     -0.391959  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.886239D-01  Symmetry=a1
-              MO Center= -3.1D-15,  1.1D-15,  1.0D+00, r^2= 5.1D+00
+ Vector   33  Occ=0.000000D+00  E= 2.887773D-01  Symmetry=a1
+              MO Center=  3.3D-16,  1.7D-15,  1.0D+00, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.014329  4 C  s                 69      1.932666  5 C  pz         
-    66     -1.655028  5 C  s                 55      1.151872  4 C  pz         
-     9     -0.658872  1 Na pz                 6     -0.431520  1 Na s          
-    27     -0.360660  2 O  pz                41     -0.360660  3 O  pz         
-    76     -0.288609  6 H  s                 78     -0.288609  7 H  s          
+    52      3.012841  4 C  s                 69      1.939389  5 C  pz         
+    66     -1.656479  5 C  s                 55      1.159512  4 C  pz         
+     9     -0.654268  1 Na pz                 6     -0.430750  1 Na s          
+    27     -0.360234  2 O  pz                41     -0.360234  3 O  pz         
+    76     -0.291251  6 H  s                 78     -0.291251  7 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 3.701094D-01  Symmetry=a1
-              MO Center= -1.9D-15, -2.6D-14,  4.6D-03, r^2= 3.6D+00
+ Vector   34  Occ=0.000000D+00  E= 3.705229D-01  Symmetry=a1
+              MO Center=  1.5D-18,  3.2D-16,  2.4D-03, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.951616  4 C  pz                52     -1.339223  4 C  s          
-    66     -1.083298  5 C  s                 69      1.040339  5 C  pz         
-    24      0.985852  2 O  s                 38      0.985852  3 O  s          
-    26      0.758389  2 O  py                40     -0.758389  3 O  py         
-    51      0.446458  4 C  pz                 9      0.372081  1 Na pz         
+    55      1.946624  4 C  pz                52     -1.342622  4 C  s          
+    66     -1.076476  5 C  s                 69      1.035816  5 C  pz         
+    24      0.986001  2 O  s                 38      0.986001  3 O  s          
+    26      0.758287  2 O  py                40     -0.758287  3 O  py         
+    51      0.445264  4 C  pz                 9      0.368390  1 Na pz         
 
- Vector   35  Occ=0.000000D+00  E= 3.859058D-01  Symmetry=b2
-              MO Center=  2.1D-16,  4.0D-14,  6.7D-01, r^2= 4.5D+00
+ Vector   35  Occ=0.000000D+00  E= 3.864319D-01  Symmetry=b2
+              MO Center= -6.8D-17, -9.4D-15,  6.7D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.639583  4 C  py                24      1.587544  2 O  s          
-    38     -1.587544  3 O  s                 68     -1.034529  5 C  py         
-    76     -0.800790  6 H  s                 78      0.800790  7 H  s          
-    26      0.507842  2 O  py                40      0.507842  3 O  py         
-    27      0.470264  2 O  pz                41     -0.470264  3 O  pz         
+    54      2.636490  4 C  py                24      1.586583  2 O  s          
+    38     -1.586583  3 O  s                 68     -1.034137  5 C  py         
+    76     -0.800342  6 H  s                 78      0.800342  7 H  s          
+    26      0.508015  2 O  py                40      0.508015  3 O  py         
+    27      0.469466  2 O  pz                41     -0.469466  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.161379D-01  Symmetry=a2
-              MO Center=  2.3D-17, -1.0D-15, -1.9D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.162785D-01  Symmetry=a2
+              MO Center= -3.3D-16, -8.8D-16, -1.9D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.001671  1 Na d -2              21      0.103424  2 O  px         
-    35     -0.103424  3 O  px                25      0.040340  2 O  px         
-    39     -0.040340  3 O  px         
+    14      1.001645  1 Na d -2              21      0.103531  2 O  px         
+    35     -0.103531  3 O  px                25      0.040296  2 O  px         
+    39     -0.040296  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.236409D-01  Symmetry=a1
-              MO Center= -2.1D-15, -1.1D-14, -1.5D+00, r^2= 4.0D+00
+ Vector   37  Occ=0.000000D+00  E= 4.238380D-01  Symmetry=a1
+              MO Center= -3.8D-14, -1.2D-14, -1.5D+00, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.933237  1 Na d  2              55      0.742468  4 C  pz         
-    69      0.693626  5 C  pz                66     -0.576926  5 C  s          
-    24      0.321183  2 O  s                 38      0.321183  3 O  s          
-    16      0.269617  1 Na d  0              51      0.238938  4 C  pz         
-    26      0.219558  2 O  py                40     -0.219558  3 O  py         
+    18      0.933077  1 Na d  2              55      0.744618  4 C  pz         
+    69      0.694027  5 C  pz                66     -0.576232  5 C  s          
+    24      0.322113  2 O  s                 38      0.322113  3 O  s          
+    16      0.269402  1 Na d  0              51      0.239116  4 C  pz         
+    26      0.220710  2 O  py                40     -0.220710  3 O  py         
 
- Vector   38  Occ=0.000000D+00  E= 4.238363D-01  Symmetry=b1
-              MO Center=  1.3D-16,  4.5D-15, -1.7D+00, r^2= 3.1D+00
+ Vector   38  Occ=0.000000D+00  E= 4.240077D-01  Symmetry=b1
+              MO Center=  3.9D-14,  4.2D-15, -1.7D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.973494  1 Na d  1              53     -0.241221  4 C  px         
-    49      0.238346  4 C  px                21      0.139960  2 O  px         
-    35      0.139960  3 O  px                25      0.124656  2 O  px         
-    39      0.124656  3 O  px                67      0.046118  5 C  px         
-    31     -0.028104  2 O  d  1              45     -0.028104  3 O  d  1       
+    17      0.974038  1 Na d  1              53     -0.239007  4 C  px         
+    49      0.236795  4 C  px                21      0.140153  2 O  px         
+    35      0.140153  3 O  px                25      0.124447  2 O  px         
+    39      0.124447  3 O  px                67      0.045907  5 C  px         
+    31     -0.028097  2 O  d  1              45     -0.028097  3 O  d  1       
 
- Vector   39  Occ=0.000000D+00  E= 5.575532D-01  Symmetry=b2
-              MO Center=  1.5D-16, -4.0D-14, -1.5D+00, r^2= 4.0D+00
+ Vector   39  Occ=0.000000D+00  E= 5.575157D-01  Symmetry=b2
+              MO Center= -2.7D-17, -3.4D-14, -1.5D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.258726  1 Na d -1              54     -0.908635  4 C  py         
-     8      0.557396  1 Na py                27     -0.456309  2 O  pz         
-    41      0.456309  3 O  pz                23     -0.243305  2 O  pz         
-    37      0.243305  3 O  pz                76      0.215044  6 H  s          
-    78     -0.215044  7 H  s                 68      0.175385  5 C  py         
+    15      1.258350  1 Na d -1              54     -0.912295  4 C  py         
+     8      0.557345  1 Na py                27     -0.457072  2 O  pz         
+    41      0.457072  3 O  pz                23     -0.243600  2 O  pz         
+    37      0.243600  3 O  pz                76      0.216467  6 H  s          
+    78     -0.216467  7 H  s                 68      0.177420  5 C  py         
 
- Vector   40  Occ=0.000000D+00  E= 5.801253D-01  Symmetry=a1
-              MO Center= -2.1D-16,  6.0D-14, -4.3D-01, r^2= 6.1D+00
+ Vector   40  Occ=0.000000D+00  E= 5.800700D-01  Symmetry=a1
+              MO Center= -5.6D-17,  5.8D-14, -4.2D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.213634  1 Na pz                69      1.161502  5 C  pz         
-    16      1.110502  1 Na d  0               6      1.044947  1 Na s          
-    55      0.935388  4 C  pz                66     -0.491469  5 C  s          
-    52      0.458057  4 C  s                 48     -0.435766  4 C  s          
-    65     -0.421708  5 C  pz                18     -0.386419  1 Na d  2       
+     9      1.215911  1 Na pz                69      1.164238  5 C  pz         
+    16      1.109752  1 Na d  0               6      1.046000  1 Na s          
+    55      0.939860  4 C  pz                66     -0.491037  5 C  s          
+    52      0.455339  4 C  s                 48     -0.434371  4 C  s          
+    65     -0.424322  5 C  pz                18     -0.386201  1 Na d  2       
 
- Vector   41  Occ=0.000000D+00  E= 5.905709D-01  Symmetry=b1
-              MO Center=  1.4D-16, -1.8D-16,  1.5D+00, r^2= 2.8D+00
+ Vector   41  Occ=0.000000D+00  E= 5.913884D-01  Symmetry=b1
+              MO Center= -3.2D-16, -3.0D-16,  1.5D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.898647  5 C  px                67     -0.713991  5 C  px         
-    53     -0.670103  4 C  px                49      0.558955  4 C  px         
-    17     -0.206940  1 Na d  1              11      0.146685  1 Na px         
-    21      0.058666  2 O  px                35      0.058666  3 O  px         
-    25      0.056249  2 O  px                39      0.056249  3 O  px         
+    63      0.902115  5 C  px                67     -0.720134  5 C  px         
+    53     -0.661542  4 C  px                49      0.554368  4 C  px         
+    17     -0.203948  1 Na d  1              11      0.146272  1 Na px         
+    21      0.059060  2 O  px                35      0.059060  3 O  px         
+    25      0.054946  2 O  px                39      0.054946  3 O  px         
 
- Vector   42  Occ=0.000000D+00  E= 5.992990D-01  Symmetry=a1
-              MO Center= -1.6D-15,  9.2D-15,  1.1D+00, r^2= 3.8D+00
+ Vector   42  Occ=0.000000D+00  E= 5.994012D-01  Symmetry=a1
+              MO Center=  3.5D-17,  8.0D-15,  1.1D+00, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.124216  5 C  pz                65     -0.766079  5 C  pz         
-    52      0.720801  4 C  s                 51     -0.622037  4 C  pz         
-    16     -0.496699  1 Na d  0               9     -0.351015  1 Na pz         
-    55      0.351658  4 C  pz                 6     -0.260116  1 Na s          
-    75     -0.240721  6 H  s                 77     -0.240721  7 H  s          
+    69      1.117705  5 C  pz                65     -0.763996  5 C  pz         
+    52      0.722579  4 C  s                 51     -0.622814  4 C  pz         
+    16     -0.502261  1 Na d  0               9     -0.357962  1 Na pz         
+    55      0.344963  4 C  pz                 6     -0.265033  1 Na s          
+    75     -0.241103  6 H  s                 77     -0.241103  7 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.386828D-01  Symmetry=b2
-              MO Center= -1.4D-16,  6.3D-15,  6.0D-01, r^2= 1.8D+00
+ Vector   43  Occ=0.000000D+00  E= 6.392067D-01  Symmetry=b2
+              MO Center= -1.7D-16,  9.4D-15,  6.0D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.314257  4 C  py                50     -1.044959  4 C  py         
-    24      0.471292  2 O  s                 38     -0.471292  3 O  s          
-    22     -0.248088  2 O  py                36     -0.248088  3 O  py         
-    68      0.190030  5 C  py                76      0.187771  6 H  s          
-    78     -0.187771  7 H  s                 57     -0.128719  4 C  d -1       
+    54      1.316708  4 C  py                50     -1.044709  4 C  py         
+    24      0.472419  2 O  s                 38     -0.472419  3 O  s          
+    22     -0.248020  2 O  py                36     -0.248020  3 O  py         
+    68      0.188393  5 C  py                76      0.186410  6 H  s          
+    78     -0.186410  7 H  s                 57     -0.128601  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.808805D-01  Symmetry=b1
-              MO Center= -1.4D-16, -3.1D-16,  1.1D+00, r^2= 3.4D+00
+ Vector   44  Occ=0.000000D+00  E= 6.815550D-01  Symmetry=b1
+              MO Center= -1.7D-16, -7.9D-16,  1.1D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.567060  4 C  px                67     -1.115589  5 C  px         
-    49     -0.803320  4 C  px                63      0.629577  5 C  px         
-    17      0.358380  1 Na d  1               7     -0.209296  1 Na px         
-    25     -0.196407  2 O  px                39     -0.196407  3 O  px         
-    59     -0.049700  4 C  d  1              28     -0.045021  2 O  d -2       
+    53      1.570850  4 C  px                67     -1.111497  5 C  px         
+    49     -0.806413  4 C  px                63      0.624690  5 C  px         
+    17      0.358682  1 Na d  1               7     -0.209536  1 Na px         
+    25     -0.196537  2 O  px                39     -0.196537  3 O  px         
+    59     -0.049646  4 C  d  1              28     -0.045159  2 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 7.020846D-01  Symmetry=a1
-              MO Center=  2.5D-15, -2.6D-14,  1.3D+00, r^2= 3.4D+00
+ Vector   45  Occ=0.000000D+00  E= 7.026928D-01  Symmetry=a1
+              MO Center=  5.5D-17, -2.3D-14,  1.3D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.503475  4 C  s                 48     -0.980740  4 C  s          
-    66      0.923177  5 C  s                 62     -0.857555  5 C  s          
-    75     -0.445333  6 H  s                 77     -0.445333  7 H  s          
-    16     -0.355175  1 Na d  0              65      0.278379  5 C  pz         
-     9     -0.260895  1 Na pz                10     -0.249948  1 Na s          
+    52      1.497673  4 C  s                 48     -0.980295  4 C  s          
+    66      0.929505  5 C  s                 62     -0.858161  5 C  s          
+    75     -0.445237  6 H  s                 77     -0.445237  7 H  s          
+    16     -0.354661  1 Na d  0              65      0.280610  5 C  pz         
+     9     -0.261773  1 Na pz                10     -0.249644  1 Na s          
 
- Vector   46  Occ=0.000000D+00  E= 8.423255D-01  Symmetry=b2
-              MO Center= -3.1D-16,  2.4D-14,  2.1D+00, r^2= 2.9D+00
+ Vector   46  Occ=0.000000D+00  E= 8.427148D-01  Symmetry=b2
+              MO Center= -3.5D-17,  5.6D-15,  2.1D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.583587  5 C  py                54     -2.454696  4 C  py         
-    76      1.996652  6 H  s                 78     -1.996652  7 H  s          
-    64     -1.170783  5 C  py                24     -1.059400  2 O  s          
-    38      1.059400  3 O  s                 27     -0.393184  2 O  pz         
-    41      0.393184  3 O  pz                26     -0.305350  2 O  py         
+    68      3.582154  5 C  py                54     -2.452390  4 C  py         
+    76      1.996016  6 H  s                 78     -1.996016  7 H  s          
+    64     -1.170902  5 C  py                24     -1.058419  2 O  s          
+    38      1.058419  3 O  s                 27     -0.392972  2 O  pz         
+    41      0.392972  3 O  pz                26     -0.305445  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 9.155839D-01  Symmetry=a1
-              MO Center=  1.6D-16, -7.9D-14,  3.5D-02, r^2= 4.8D+00
+ Vector   47  Occ=0.000000D+00  E= 9.160190D-01  Symmetry=a1
+              MO Center=  4.3D-17, -9.6D-14,  1.5D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.232763  4 C  pz                52     -2.670088  4 C  s          
-    66     -1.868446  5 C  s                  9      1.772026  1 Na pz         
-     6      1.662152  1 Na s                 48      1.097147  4 C  s          
-    16      1.050249  1 Na d  0              24      0.933414  2 O  s          
-    38      0.933414  3 O  s                 76      0.523587  6 H  s          
+    55      3.264107  4 C  pz                52     -2.633372  4 C  s          
+    66     -1.891292  5 C  s                  9      1.777643  1 Na pz         
+     6      1.668667  1 Na s                 48      1.090900  4 C  s          
+    16      1.053228  1 Na d  0              24      0.930858  2 O  s          
+    38      0.930858  3 O  s                 51     -0.518033  4 C  pz         
 
- Vector   48  Occ=0.000000D+00  E= 9.264352D-01  Symmetry=a1
-              MO Center= -4.6D-17, -1.3D-13,  1.5D+00, r^2= 4.1D+00
+ Vector   48  Occ=0.000000D+00  E= 9.268265D-01  Symmetry=a1
+              MO Center=  7.2D-18, -1.3D-13,  1.5D+00, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.761759  4 C  pz                52      2.033571  4 C  s          
-    69      1.818668  5 C  pz                66     -1.062978  5 C  s          
-    76     -0.979028  6 H  s                 78     -0.979028  7 H  s          
-     6      0.764473  1 Na s                  9      0.704007  1 Na pz         
-    75      0.587901  6 H  s                 77      0.587901  7 H  s          
+    55      2.720224  4 C  pz                52      2.062700  4 C  s          
+    69      1.815651  5 C  pz                66     -1.034312  5 C  s          
+    76     -0.985933  6 H  s                 78     -0.985933  7 H  s          
+     6      0.743732  1 Na s                  9      0.682153  1 Na pz         
+    75      0.591142  6 H  s                 77      0.591142  7 H  s          
 
- Vector   49  Occ=0.000000D+00  E= 9.510936D-01  Symmetry=b2
-              MO Center= -5.6D-17,  2.5D-13,  6.0D-01, r^2= 4.9D+00
+ Vector   49  Occ=0.000000D+00  E= 9.512803D-01  Symmetry=b2
+              MO Center=  8.2D-16,  5.8D-13,  6.0D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.855508  4 C  py                26      0.953710  2 O  py         
-    40      0.953710  3 O  py                68     -0.828468  5 C  py         
-    24      0.805830  2 O  s                 38     -0.805830  3 O  s          
-    27      0.510248  2 O  pz                41     -0.510248  3 O  pz         
-    75     -0.512261  6 H  s                 77      0.512261  7 H  s          
+    54      1.855461  4 C  py                26      0.953795  2 O  py         
+    40      0.953795  3 O  py                68     -0.827912  5 C  py         
+    24      0.805664  2 O  s                 38     -0.805664  3 O  s          
+    27      0.510749  2 O  pz                41     -0.510749  3 O  pz         
+    75     -0.512080  6 H  s                 77      0.512080  7 H  s          
 
- Vector   50  Occ=0.000000D+00  E= 9.703422D-01  Symmetry=a1
-              MO Center= -4.9D-16, -2.6D-14,  4.2D-01, r^2= 4.5D+00
+ Vector   50  Occ=0.000000D+00  E= 9.707178D-01  Symmetry=a1
+              MO Center= -2.8D-17, -3.0D-13,  4.1D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.345176  4 C  s                 55     -1.907655  4 C  pz         
-    66     -1.394303  5 C  s                 26     -1.240932  2 O  py         
-    40      1.240932  3 O  py                62      1.050268  5 C  s          
-    24     -1.016681  2 O  s                 38     -1.016681  3 O  s          
-     9     -0.849612  1 Na pz                 6     -0.636468  1 Na s          
+    52      3.351858  4 C  s                 55     -1.917486  4 C  pz         
+    66     -1.386576  5 C  s                 26     -1.241939  2 O  py         
+    40      1.241939  3 O  py                62      1.048735  5 C  s          
+    24     -1.019053  2 O  s                 38     -1.019053  3 O  s          
+     9     -0.854741  1 Na pz                 6     -0.641289  1 Na s          
 
- Vector   51  Occ=0.000000D+00  E= 9.936416D-01  Symmetry=a2
-              MO Center=  2.9D-16, -1.8D-14, -2.2D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.938449D-01  Symmetry=a2
+              MO Center= -5.7D-16, -1.1D-15, -2.3D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.808406  2 O  px                39     -0.808406  3 O  px         
-    21     -0.680029  2 O  px                35      0.680029  3 O  px         
-    14      0.239237  1 Na d -2              70     -0.047527  5 C  d -2       
-    28     -0.031054  2 O  d -2              42     -0.031054  3 O  d -2       
-    31     -0.026881  2 O  d  1              45      0.026881  3 O  d  1       
+    25      0.808435  2 O  px                39     -0.808435  3 O  px         
+    21     -0.680028  2 O  px                35      0.680028  3 O  px         
+    14      0.239367  1 Na d -2              70     -0.047477  5 C  d -2       
+    28     -0.031149  2 O  d -2              42     -0.031149  3 O  d -2       
+    31     -0.026794  2 O  d  1              45      0.026794  3 O  d  1       
 
- Vector   52  Occ=0.000000D+00  E= 1.086494D+00  Symmetry=b2
-              MO Center= -4.0D-16,  5.4D-15,  9.4D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.086976D+00  Symmetry=b2
+              MO Center=  1.7D-17,  1.3D-13,  9.4D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.501607  4 C  py                68     -1.831768  5 C  py         
-    24      0.943665  2 O  s                 38     -0.943665  3 O  s          
-    75     -0.633752  6 H  s                 77      0.633752  7 H  s          
-    26     -0.423863  2 O  py                40     -0.423863  3 O  py         
-    27      0.417040  2 O  pz                41     -0.417040  3 O  pz         
+    54      2.503060  4 C  py                68     -1.833715  5 C  py         
+    24      0.944223  2 O  s                 38     -0.944223  3 O  s          
+    75     -0.633738  6 H  s                 77      0.633738  7 H  s          
+    26     -0.423501  2 O  py                40     -0.423501  3 O  py         
+    27      0.417126  2 O  pz                41     -0.417126  3 O  pz         
 
- Vector   53  Occ=0.000000D+00  E= 1.094040D+00  Symmetry=a1
-              MO Center= -2.2D-16, -2.7D-14,  1.3D+00, r^2= 3.9D+00
+ Vector   53  Occ=0.000000D+00  E= 1.094388D+00  Symmetry=a1
+              MO Center= -5.3D-17, -1.8D-13,  1.3D+00, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.274203  5 C  s                 55     -4.452985  4 C  pz         
-    52     -2.747387  4 C  s                 69     -1.757369  5 C  pz         
-    62     -1.580242  5 C  s                 48      0.987065  4 C  s          
-     6     -0.901490  1 Na s                  9     -0.893112  1 Na pz         
-    26     -0.744881  2 O  py                40      0.744881  3 O  py         
+    66      6.271840  5 C  s                 55     -4.449829  4 C  pz         
+    52     -2.751881  4 C  s                 69     -1.758481  5 C  pz         
+    62     -1.579809  5 C  s                 48      0.988751  4 C  s          
+     6     -0.900504  1 Na s                  9     -0.891815  1 Na pz         
+    26     -0.743999  2 O  py                40      0.743999  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.119858D+00  Symmetry=b1
-              MO Center= -5.5D-17,  1.9D-14, -4.0D-02, r^2= 3.0D+00
+ Vector   54  Occ=0.000000D+00  E= 1.120015D+00  Symmetry=b1
+              MO Center= -2.3D-17,  1.4D-15, -4.0D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.068457  2 O  px                39      1.068457  3 O  px         
-    53     -0.793299  4 C  px                21     -0.664352  2 O  px         
-    35     -0.664352  3 O  px                17      0.269064  1 Na d  1       
-     7     -0.227549  1 Na px                67      0.125708  5 C  px         
-    49      0.099947  4 C  px                28     -0.070297  2 O  d -2       
+    25      1.068503  2 O  px                39      1.068503  3 O  px         
+    53     -0.794005  4 C  px                21     -0.664314  2 O  px         
+    35     -0.664314  3 O  px                17      0.269003  1 Na d  1       
+     7     -0.227638  1 Na px                67      0.125701  5 C  px         
+    49      0.100474  4 C  px                28     -0.070369  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.179782D+00  Symmetry=a1
-              MO Center=  1.4D-16, -2.0D-15,  1.1D-01, r^2= 3.6D+00
+ Vector   55  Occ=0.000000D+00  E= 1.180136D+00  Symmetry=a1
+              MO Center=  4.1D-17, -4.7D-15,  1.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.335613  4 C  s                 27     -1.302320  2 O  pz         
-    41     -1.302320  3 O  pz                66     -1.294990  5 C  s          
-     6     -0.733783  1 Na s                  9     -0.608765  1 Na pz         
-    23      0.593765  2 O  pz                37      0.593765  3 O  pz         
-    24     -0.530737  2 O  s                 38     -0.530737  3 O  s          
+    52      2.339375  4 C  s                 27     -1.302597  2 O  pz         
+    41     -1.302597  3 O  pz                66     -1.299318  5 C  s          
+     6     -0.734460  1 Na s                  9     -0.609297  1 Na pz         
+    23      0.593770  2 O  pz                37      0.593770  3 O  pz         
+    24     -0.529812  2 O  s                 38     -0.529812  3 O  s          
 
- Vector   56  Occ=0.000000D+00  E= 1.332805D+00  Symmetry=b2
-              MO Center= -1.9D-17, -1.7D-16, -1.3D-01, r^2= 3.9D+00
+ Vector   56  Occ=0.000000D+00  E= 1.333043D+00  Symmetry=b2
+              MO Center= -3.5D-17, -6.8D-15, -1.3D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.509324  2 O  pz                41     -1.509324  3 O  pz         
-    54      1.353922  4 C  py                 8     -0.842811  1 Na py         
-    15     -0.737980  1 Na d -1              23     -0.654245  2 O  pz         
-    37      0.654245  3 O  pz                68      0.533515  5 C  py         
-    24      0.456899  2 O  s                 38     -0.456899  3 O  s          
+    27      1.508926  2 O  pz                41     -1.508926  3 O  pz         
+    54      1.352094  4 C  py                 8     -0.842872  1 Na py         
+    15     -0.737933  1 Na d -1              23     -0.654278  2 O  pz         
+    37      0.654278  3 O  pz                68      0.534488  5 C  py         
+    24      0.455471  2 O  s                 38     -0.455471  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.401189D+00  Symmetry=b1
-              MO Center= -4.6D-17,  1.1D-13,  9.2D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.401638D+00  Symmetry=b1
+              MO Center= -7.8D-17,  1.1D-13,  9.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.627195  4 C  d  1              73     -0.506132  5 C  d  1       
-    53      0.249975  4 C  px                28      0.230182  2 O  d -2       
-    42     -0.230182  3 O  d -2              17      0.160213  1 Na d  1       
-    63      0.130082  5 C  px                49     -0.106498  4 C  px         
-     7     -0.085704  1 Na px                67     -0.077843  5 C  px         
+    59      0.627080  4 C  d  1              73     -0.506218  5 C  d  1       
+    53      0.250031  4 C  px                28      0.230217  2 O  d -2       
+    42     -0.230217  3 O  d -2              17      0.160236  1 Na d  1       
+    63      0.130024  5 C  px                49     -0.106629  4 C  px         
+     7     -0.085801  1 Na px                67     -0.077913  5 C  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.444030D+00  Symmetry=a2
-              MO Center=  2.9D-16, -4.9D-14,  3.4D-01, r^2= 1.5D+00
+ Vector   58  Occ=0.000000D+00  E= 1.444409D+00  Symmetry=a2
+              MO Center= -3.3D-17, -4.8D-14,  3.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.605735  4 C  d -2              28     -0.297044  2 O  d -2       
-    42     -0.297044  3 O  d -2              31      0.255294  2 O  d  1       
-    45     -0.255294  3 O  d  1              70      0.216871  5 C  d -2       
-    25      0.149698  2 O  px                39     -0.149698  3 O  px         
-    14      0.099852  1 Na d -2              21      0.047556  2 O  px         
+    56      0.605600  4 C  d -2              28     -0.297094  2 O  d -2       
+    42     -0.297094  3 O  d -2              31      0.255394  2 O  d  1       
+    45     -0.255394  3 O  d  1              70      0.216840  5 C  d -2       
+    25      0.149375  2 O  px                39     -0.149375  3 O  px         
+    14      0.099792  1 Na d -2              21      0.047721  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.708336D+00  Symmetry=a2
-              MO Center=  1.2D-16,  4.6D-15,  1.9D+00, r^2= 9.2D-01
+ Vector   59  Occ=0.000000D+00  E= 1.708748D+00  Symmetry=a2
+              MO Center=  6.1D-17,  4.5D-15,  1.9D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.969193  5 C  d -2              28      0.130903  2 O  d -2       
-    42      0.130903  3 O  d -2              31     -0.080530  2 O  d  1       
-    45      0.080530  3 O  d  1              56     -0.071210  4 C  d -2       
+    70      0.969202  5 C  d -2              28      0.130895  2 O  d -2       
+    42      0.130895  3 O  d -2              31     -0.080539  2 O  d  1       
+    45      0.080539  3 O  d  1              56     -0.071138  4 C  d -2       
     21     -0.052243  2 O  px                35      0.052243  3 O  px         
-    25      0.046569  2 O  px                39     -0.046569  3 O  px         
+    25      0.046608  2 O  px                39     -0.046608  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.719328D+00  Symmetry=a1
-              MO Center=  9.6D-18, -6.0D-15, -1.8D-01, r^2= 3.0D+00
+ Vector   60  Occ=0.000000D+00  E= 1.719702D+00  Symmetry=a1
+              MO Center=  5.2D-17, -3.8D-14, -1.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.535823  2 O  s                 38      2.535823  3 O  s          
-    55      1.567010  4 C  pz                20     -1.170984  2 O  s          
-    34     -1.170984  3 O  s                  9     -0.955808  1 Na pz         
-     6     -0.948654  1 Na s                 26      0.894369  2 O  py         
-    40     -0.894369  3 O  py                52     -0.723826  4 C  s          
+    24      2.535305  2 O  s                 38      2.535305  3 O  s          
+    55      1.567335  4 C  pz                20     -1.170716  2 O  s          
+    34     -1.170716  3 O  s                  9     -0.955592  1 Na pz         
+     6     -0.948365  1 Na s                 26      0.894335  2 O  py         
+    40     -0.894335  3 O  py                52     -0.723318  4 C  s          
 
- Vector   61  Occ=0.000000D+00  E= 1.780673D+00  Symmetry=a1
-              MO Center=  4.2D-18,  1.0D-13,  6.3D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.781199D+00  Symmetry=a1
+              MO Center=  1.2D-17,  1.0D-13,  6.3D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.599838  4 C  s                 66     -1.410398  5 C  s          
-    55      1.134308  4 C  pz                48     -0.672678  4 C  s          
-    24     -0.644279  2 O  s                 38     -0.644279  3 O  s          
-    27     -0.482657  2 O  pz                41     -0.482657  3 O  pz         
-    58      0.446458  4 C  d  0              69      0.380594  5 C  pz         
+    52      2.601488  4 C  s                 66     -1.410789  5 C  s          
+    55      1.134209  4 C  pz                48     -0.672925  4 C  s          
+    24     -0.645842  2 O  s                 38     -0.645842  3 O  s          
+    27     -0.482649  2 O  pz                41     -0.482649  3 O  pz         
+    58      0.446127  4 C  d  0              69      0.380715  5 C  pz         
 
- Vector   62  Occ=0.000000D+00  E= 1.829002D+00  Symmetry=b2
-              MO Center=  4.4D-17,  2.3D-13,  1.5D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.829346D+00  Symmetry=b2
+              MO Center=  4.3D-17,  2.3D-13,  1.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      0.618211  5 C  py                30      0.557531  2 O  d  0       
-    44     -0.557531  3 O  d  0              57     -0.468765  4 C  d -1       
-    22      0.286438  2 O  py                36      0.286438  3 O  py         
-    15      0.273231  1 Na d -1               8      0.263362  1 Na py         
-    76      0.219202  6 H  s                 78     -0.219202  7 H  s          
+    68      0.619291  5 C  py                30      0.557673  2 O  d  0       
+    44     -0.557673  3 O  d  0              57     -0.468447  4 C  d -1       
+    22      0.286348  2 O  py                36      0.286348  3 O  py         
+    15      0.272933  1 Na d -1               8      0.263088  1 Na py         
+    76      0.219620  6 H  s                 78     -0.219620  7 H  s          
 
- Vector   63  Occ=0.000000D+00  E= 1.862403D+00  Symmetry=a2
-              MO Center=  1.1D-15,  2.2D-12, -6.1D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.862721D+00  Symmetry=a2
+              MO Center=  1.0D-15,  2.2D-12, -6.1D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.553337  2 O  d  1              45     -0.553337  3 O  d  1       
-    28      0.446817  2 O  d -2              42      0.446817  3 O  d -2       
-    14      0.138409  1 Na d -2              25      0.091967  2 O  px         
-    39     -0.091967  3 O  px                21     -0.056499  2 O  px         
-    35      0.056499  3 O  px                70     -0.032711  5 C  d -2       
+    31      0.553330  2 O  d  1              45     -0.553330  3 O  d  1       
+    28      0.446826  2 O  d -2              42      0.446826  3 O  d -2       
+    14      0.138403  1 Na d -2              25      0.091943  2 O  px         
+    39     -0.091943  3 O  px                21     -0.056501  2 O  px         
+    35      0.056501  3 O  px                70     -0.032703  5 C  d -2       
 
- Vector   64  Occ=0.000000D+00  E= 1.880900D+00  Symmetry=b1
-              MO Center=  9.5D-17, -2.2D-12,  2.1D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.881209D+00  Symmetry=b1
+              MO Center= -4.8D-17, -2.2D-12,  2.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.622730  2 O  d  1              45      0.622730  3 O  d  1       
-    73      0.395595  5 C  d  1              17      0.221763  1 Na d  1       
-    28      0.215706  2 O  d -2              42     -0.215706  3 O  d -2       
-     7     -0.151422  1 Na px                59      0.116178  4 C  d  1       
-    67      0.114248  5 C  px                25      0.108354  2 O  px         
+    31      0.622798  2 O  d  1              45      0.622798  3 O  d  1       
+    73      0.395436  5 C  d  1              17      0.221759  1 Na d  1       
+    28      0.215656  2 O  d -2              42     -0.215656  3 O  d -2       
+     7     -0.151475  1 Na px                59      0.116185  4 C  d  1       
+    67      0.114196  5 C  px                25      0.108221  2 O  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.894846D+00  Symmetry=b2
-              MO Center= -9.4D-16, -7.0D-15,  2.1D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.895258D+00  Symmetry=b2
+              MO Center= -9.5D-16,  3.9D-14,  2.1D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.173973  4 C  py                24      3.120273  2 O  s          
-    38     -3.120273  3 O  s                 68     -1.438789  5 C  py         
-    20     -1.124775  2 O  s                 34      1.124775  3 O  s          
-    26      0.722375  2 O  py                40      0.722375  3 O  py         
-    76     -0.496853  6 H  s                 78      0.496853  7 H  s          
+    54      3.173007  4 C  py                24      3.119402  2 O  s          
+    38     -3.119402  3 O  s                 68     -1.437918  5 C  py         
+    20     -1.124479  2 O  s                 34      1.124479  3 O  s          
+    26      0.722170  2 O  py                40      0.722170  3 O  py         
+    76     -0.496521  6 H  s                 78      0.496521  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.936262D+00  Symmetry=a1
-              MO Center=  1.0D-16, -6.8D-14,  3.5D-01, r^2= 2.3D+00
+ Vector   66  Occ=0.000000D+00  E= 1.936670D+00  Symmetry=a1
+              MO Center=  9.5D-17, -5.4D-14,  3.5D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.305992  4 C  pz                52     -2.035220  4 C  s          
-    24      1.139989  2 O  s                 38      1.139989  3 O  s          
-    66     -0.828793  5 C  s                  9      0.749340  1 Na pz         
-     6      0.736711  1 Na s                 26      0.577654  2 O  py         
-    40     -0.577654  3 O  py                30     -0.506670  2 O  d  0       
+    55      2.306048  4 C  pz                52     -2.035655  4 C  s          
+    24      1.140655  2 O  s                 38      1.140655  3 O  s          
+    66     -0.828091  5 C  s                  9      0.748830  1 Na pz         
+     6      0.736189  1 Na s                 26      0.577919  2 O  py         
+    40     -0.577919  3 O  py                30     -0.506679  2 O  d  0       
 
- Vector   67  Occ=0.000000D+00  E= 1.991134D+00  Symmetry=b2
-              MO Center=  3.1D-17, -1.3D-13,  3.3D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 1.991521D+00  Symmetry=b2
+              MO Center=  2.5D-17, -1.5D-13,  3.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.535066  4 C  py                24      1.628862  2 O  s          
-    38     -1.628862  3 O  s                 68     -1.050764  5 C  py         
-    27      0.651075  2 O  pz                41     -0.651075  3 O  pz         
-    32      0.464604  2 O  d  2              46     -0.464604  3 O  d  2       
-    76     -0.415886  6 H  s                 78      0.415886  7 H  s          
+    54      2.537336  4 C  py                24      1.630870  2 O  s          
+    38     -1.630870  3 O  s                 68     -1.051414  5 C  py         
+    27      0.651319  2 O  pz                41     -0.651319  3 O  pz         
+    32      0.464504  2 O  d  2              46     -0.464504  3 O  d  2       
+    76     -0.416122  6 H  s                 78      0.416122  7 H  s          
 
- Vector   68  Occ=0.000000D+00  E= 2.080347D+00  Symmetry=a1
-              MO Center=  6.8D-17, -8.2D-14,  1.1D+00, r^2= 2.1D+00
+ Vector   68  Occ=0.000000D+00  E= 2.080795D+00  Symmetry=a1
+              MO Center=  6.5D-17, -8.3D-14,  1.1D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.537376  5 C  s                 55     -1.093396  4 C  pz         
-    74     -0.703164  5 C  d  2              24     -0.614921  2 O  s          
-    38     -0.614921  3 O  s                 62     -0.458303  5 C  s          
-    69     -0.453146  5 C  pz                60     -0.445176  4 C  d  2       
-    75     -0.373727  6 H  s                 77     -0.373727  7 H  s          
+    66      1.537626  5 C  s                 55     -1.093976  4 C  pz         
+    74     -0.703560  5 C  d  2              24     -0.615455  2 O  s          
+    38     -0.615455  3 O  s                 62     -0.458284  5 C  s          
+    69     -0.453184  5 C  pz                60     -0.445070  4 C  d  2       
+    75     -0.373888  6 H  s                 77     -0.373888  7 H  s          
 
- Vector   69  Occ=0.000000D+00  E= 2.094460D+00  Symmetry=b1
-              MO Center=  2.8D-17, -2.3D-14,  8.4D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.094850D+00  Symmetry=b1
+              MO Center=  4.4D-17, -2.2D-14,  8.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.699474  5 C  d  1              53     -0.607454  4 C  px         
-    28      0.425149  2 O  d -2              42     -0.425149  3 O  d -2       
-    31     -0.381295  2 O  d  1              45     -0.381295  3 O  d  1       
-    25      0.325828  2 O  px                39      0.325828  3 O  px         
-    67      0.278264  5 C  px                49     -0.242618  4 C  px         
+    73      0.699520  5 C  d  1              53     -0.607912  4 C  px         
+    28      0.425209  2 O  d -2              42     -0.425209  3 O  d -2       
+    31     -0.381188  2 O  d  1              45     -0.381188  3 O  d  1       
+    25      0.326053  2 O  px                39      0.326053  3 O  px         
+    67      0.278354  5 C  px                49     -0.242500  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.114329D+00  Symmetry=b2
-              MO Center= -1.3D-17,  1.4D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.114671D+00  Symmetry=b2
+              MO Center= -2.9D-17,  1.9D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.113035  4 C  py                24      1.586792  2 O  s          
-    38     -1.586792  3 O  s                 68     -1.380963  5 C  py         
-    71     -0.763375  5 C  d -1              75     -0.645157  6 H  s          
-    77      0.645157  7 H  s                 20     -0.514401  2 O  s          
-    34      0.514401  3 O  s                 27      0.459373  2 O  pz         
+    54      2.113863  4 C  py                24      1.587238  2 O  s          
+    38     -1.587238  3 O  s                 68     -1.381335  5 C  py         
+    71     -0.763354  5 C  d -1              75     -0.645164  6 H  s          
+    77      0.645164  7 H  s                 20     -0.514456  2 O  s          
+    34      0.514456  3 O  s                 27      0.459666  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.204480D+00  Symmetry=a1
-              MO Center=  6.9D-17, -3.9D-14,  1.4D+00, r^2= 1.9D+00
+ Vector   71  Occ=0.000000D+00  E= 2.204870D+00  Symmetry=a1
+              MO Center=  6.9D-17, -4.0D-14,  1.4D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.258611  4 C  pz                69      0.734944  5 C  pz         
-    74     -0.679743  5 C  d  2              66     -0.617530  5 C  s          
-    72     -0.567387  5 C  d  0              24      0.511612  2 O  s          
-    38      0.511612  3 O  s                 60      0.441768  4 C  d  2       
-    75     -0.380274  6 H  s                 77     -0.380274  7 H  s          
+    55      1.260152  4 C  pz                69      0.735425  5 C  pz         
+    74     -0.679331  5 C  d  2              66     -0.619213  5 C  s          
+    72     -0.567859  5 C  d  0              24      0.512323  2 O  s          
+    38      0.512323  3 O  s                 60      0.441692  4 C  d  2       
+    75     -0.380002  6 H  s                 77     -0.380002  7 H  s          
 
- Vector   72  Occ=0.000000D+00  E= 2.472311D+00  Symmetry=a1
-              MO Center=  3.7D-16, -2.4D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.472729D+00  Symmetry=a1
+              MO Center=  3.8D-16, -3.4D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.087702  5 C  s                 52     -2.547656  4 C  s          
-    55     -2.156730  4 C  pz                69     -1.444626  5 C  pz         
-    72      0.863055  5 C  d  0              60      0.611738  4 C  d  2       
-    58     -0.505233  4 C  d  0              48      0.446503  4 C  s          
-    51     -0.401521  4 C  pz                24     -0.349344  2 O  s          
+    66      3.087219  5 C  s                 52     -2.548344  4 C  s          
+    55     -2.156065  4 C  pz                69     -1.444333  5 C  pz         
+    72      0.862715  5 C  d  0              60      0.611977  4 C  d  2       
+    58     -0.505387  4 C  d  0              48      0.447120  4 C  s          
+    51     -0.401441  4 C  pz                24     -0.349049  2 O  s          
 
- Vector   73  Occ=0.000000D+00  E= 2.500971D+00  Symmetry=b1
-              MO Center= -2.6D-16, -3.5D-14,  5.2D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.501382D+00  Symmetry=b1
+              MO Center= -2.9D-16, -3.6D-14,  5.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.889647  4 C  d  1              28     -0.579766  2 O  d -2       
-    42      0.579766  3 O  d -2              73      0.465913  5 C  d  1       
-    25     -0.282839  2 O  px                39     -0.282839  3 O  px         
-    53      0.194879  4 C  px                49      0.180381  4 C  px         
-    17     -0.074505  1 Na d  1               7      0.068313  1 Na px         
+    59      0.889728  4 C  d  1              28     -0.579720  2 O  d -2       
+    42      0.579720  3 O  d -2              73      0.465887  5 C  d  1       
+    25     -0.282882  2 O  px                39     -0.282882  3 O  px         
+    53      0.194984  4 C  px                49      0.180320  4 C  px         
+    17     -0.074499  1 Na d  1               7      0.068324  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.662597D+00  Symmetry=a2
-              MO Center=  8.6D-17, -1.5D-15,  3.1D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.662972D+00  Symmetry=a2
+              MO Center=  5.7D-17, -3.8D-16,  3.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.033179  4 C  d -2              28      0.548866  2 O  d -2       
-    42      0.548866  3 O  d -2              31     -0.419588  2 O  d  1       
-    45      0.419588  3 O  d  1              25      0.251394  2 O  px         
-    39     -0.251394  3 O  px                70     -0.113963  5 C  d -2       
+    56      1.033262  4 C  d -2              28      0.548830  2 O  d -2       
+    42      0.548830  3 O  d -2              31     -0.419542  2 O  d  1       
+    45      0.419542  3 O  d  1              25      0.251429  2 O  px         
+    39     -0.251429  3 O  px                70     -0.113969  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.806671D+00  Symmetry=b2
-              MO Center=  2.4D-18,  1.2D-13,  5.3D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.807032D+00  Symmetry=b2
+              MO Center= -1.5D-17,  9.0D-14,  5.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.290670  2 O  s                 38     -2.290670  3 O  s          
-    54      2.155677  4 C  py                27      0.925800  2 O  pz         
-    41     -0.925800  3 O  pz                50      0.860984  4 C  py         
-    20     -0.833792  2 O  s                 34      0.833792  3 O  s          
-    26      0.822370  2 O  py                40      0.822370  3 O  py         
+    24      2.291510  2 O  s                 38     -2.291510  3 O  s          
+    54      2.156612  4 C  py                27      0.926105  2 O  pz         
+    41     -0.926105  3 O  pz                50      0.861216  4 C  py         
+    20     -0.833994  2 O  s                 34      0.833994  3 O  s          
+    26      0.822658  2 O  py                40      0.822658  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.942459D+00  Symmetry=a1
-              MO Center=  5.8D-19, -3.8D-13,  1.7D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.942875D+00  Symmetry=a1
+              MO Center= -1.5D-18, -4.5D-13,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.670186  4 C  s                 24      2.483756  2 O  s          
-    38      2.483756  3 O  s                 55      1.835680  4 C  pz         
-    26      1.451424  2 O  py                40     -1.451424  3 O  py         
-    48     -1.325210  4 C  s                 32     -0.719583  2 O  d  2       
-    46     -0.719583  3 O  d  2              20     -0.710403  2 O  s          
+    52     -2.671500  4 C  s                 24      2.484404  2 O  s          
+    38      2.484404  3 O  s                 55      1.836098  4 C  pz         
+    26      1.451701  2 O  py                40     -1.451701  3 O  py         
+    48     -1.325012  4 C  s                 32     -0.719555  2 O  d  2       
+    46     -0.719555  3 O  d  2              20     -0.710541  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 2.999419D+00  Symmetry=b2
-              MO Center=  1.0D-16,  1.8D-13,  4.7D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 2.999747D+00  Symmetry=b2
+              MO Center=  5.4D-17,  2.9D-13,  4.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.864441  2 O  s                 38     -1.864441  3 O  s          
-    54      1.531891  4 C  py                57     -1.159307  4 C  d -1       
-    50      1.120396  4 C  py                26      0.915193  2 O  py         
-    40      0.915193  3 O  py                32     -0.614031  2 O  d  2       
-    46      0.614031  3 O  d  2              68     -0.585890  5 C  py         
+    24      1.863987  2 O  s                 38     -1.863987  3 O  s          
+    54      1.531426  4 C  py                57     -1.159433  4 C  d -1       
+    50      1.120213  4 C  py                26      0.915029  2 O  py         
+    40      0.915029  3 O  py                32     -0.613970  2 O  d  2       
+    46      0.613970  3 O  d  2              68     -0.585721  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.104547D+00  Symmetry=a1
-              MO Center= -3.0D-17,  5.6D-14,  3.5D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.104896D+00  Symmetry=a1
+              MO Center= -3.0D-17,  4.9D-14,  3.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.210792  4 C  s                 58     -0.980280  4 C  d  0       
-    60     -0.928161  4 C  d  2              24     -0.852683  2 O  s          
-    38     -0.852683  3 O  s                 29     -0.750208  2 O  d -1       
-    43      0.750208  3 O  d -1              27     -0.626883  2 O  pz         
-    41     -0.626883  3 O  pz                48      0.617636  4 C  s          
+    52      1.211318  4 C  s                 58     -0.980280  4 C  d  0       
+    60     -0.928243  4 C  d  2              24     -0.852689  2 O  s          
+    38     -0.852689  3 O  s                 29     -0.750172  2 O  d -1       
+    43      0.750172  3 O  d -1              27     -0.626968  2 O  pz         
+    41     -0.626968  3 O  pz                48      0.617442  4 C  s          
 
 
    alpha - beta orbital overlaps 
@@ -2387,7 +2398,7 @@ task dft optimize
 
    alpha     41     42     43     44     45     46     47     48     49     50
     beta     40     42     43     44     45     46     47     48     49     50
- overlap   0.932  0.931  1.000  0.969  0.998  1.000  0.885  0.883  1.000  0.992
+ overlap   0.933  0.932  1.000  0.969  0.998  1.000  0.882  0.880  1.000  0.992
 
 
    alpha     51     52     53     54     55     56     57     58     59     60
@@ -2428,15 +2439,30 @@ task dft optimize
      0   0 0 0     -0.000000    -21.000000    -20.000000     41.000000
 
      1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0     -0.000000     -0.000000      0.000000      0.000000
-     1   0 0 1     -2.251313     -2.769314      0.518001      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -2.250153     -2.769770      0.519617      0.000000
 
-     2   2 0 0    -20.398541    -11.223840     -9.174701      0.000000
+     2   2 0 0    -20.396180    -11.222899     -9.173281      0.000000
      2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0    -26.417290    -53.438297    -52.257967     79.278974
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -6.086874   -151.973799   -138.629501    284.516427
+     2   0 2 0    -26.429613    -53.443343    -52.265244     79.278974
+     2   0 1 1     -0.000000      0.000000     -0.000000      0.000000
+     2   0 0 2     -6.118504   -151.993672   -138.641259    284.516427
+
+
+------------------------------------------------------------
+EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:        2         1         0         1         1
+   data(b): 1.05e+06  5.24e+05  0.00e+00  5.24e+05
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used      31 records with       0 large values
 
 
             General Information
@@ -2450,7 +2476,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -2493,7 +2519,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -2521,26 +2547,26 @@ task dft optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 na      0.000000   0.000000  -3.556692    0.000000   0.000000   0.015519
-   2 o       0.000000  -2.135724  -0.033939    0.000000  -0.000840  -0.005326
-   3 o       0.000000   2.135724  -0.033939    0.000000   0.000840  -0.005326
-   4 c       0.000000   0.000000   1.104449    0.000000   0.000000  -0.002383
-   5 c       0.000000   0.000000   3.873921    0.000000   0.000000   0.000284
-   6 h       0.000000  -1.774524   4.898210    0.000000  -0.000194  -0.001384
-   7 h       0.000000   1.774524   4.898210    0.000000   0.000194  -0.001384
+   1 na      0.000000   0.000000  -3.556692    0.000000   0.000000   0.015337
+   2 o       0.000000  -2.135724  -0.033939    0.000000  -0.000666  -0.005274
+   3 o       0.000000   2.135724  -0.033939    0.000000   0.000666  -0.005274
+   4 c       0.000000   0.000000   1.104449    0.000000   0.000000  -0.002507
+   5 c       0.000000   0.000000   3.873921    0.000000   0.000000   0.000245
+   6 h       0.000000  -1.774524   4.898210    0.000000  -0.000098  -0.001264
+   7 h       0.000000   1.774524   4.898210    0.000000   0.000098  -0.001264
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.18   |       3.11   |
+                 |  CPU   |       0.02   |       1.65   |
                  ----------------------------------------
-                 |  WALL  |       0.18   |       3.12   |
+                 |  WALL  |       0.02   |       1.65   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0    -390.21193439  0.0D+00  0.00499  0.00154  0.00000  0.00000     17.6
+@    0    -390.21203964  0.0D+00  0.00494  0.00151  0.00000  0.00000      5.8
                                                                     
 
 
@@ -2552,44 +2578,44 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       2.18000   -0.00450
-    2 Stretch                  1     3                       2.18000   -0.00450
-    3 Stretch                  1     4                       2.46657   -0.00499
-    4 Stretch                  2     4                       1.28070    0.00077
-    5 Stretch                  3     4                       1.28070    0.00077
-    6 Stretch                  4     5                       1.46554   -0.00248
-    7 Stretch                  5     6                       1.08425   -0.00052
-    8 Stretch                  5     7                       1.08425   -0.00052
-    9 Bend                     1     2     4                86.83160   -0.00132
-   10 Bend                     1     3     4                86.83160   -0.00132
-   11 Bend                     1     4     2                61.94140   -0.00022
-   12 Bend                     1     4     3                61.94140   -0.00022
-   13 Bend                     2     1     3                62.45400    0.00309
-   14 Bend                     2     1     4                31.22700    0.00154
-   15 Bend                     2     4     3               123.88280   -0.00044
-   16 Bend                     2     4     5               118.05860    0.00022
-   17 Bend                     3     1     4                31.22700    0.00154
-   18 Bend                     3     4     5               118.05860    0.00022
-   19 Bend                     4     5     6               119.99436   -0.00047
-   20 Bend                     4     5     7               119.99436   -0.00047
-   21 Bend                     6     5     7               120.01129    0.00094
+    1 Stretch                  1     2                       2.18000   -0.00448
+    2 Stretch                  1     3                       2.18000   -0.00448
+    3 Stretch                  1     4                       2.46657   -0.00494
+    4 Stretch                  2     4                       1.28070    0.00068
+    5 Stretch                  3     4                       1.28070    0.00068
+    6 Stretch                  4     5                       1.46554   -0.00228
+    7 Stretch                  5     6                       1.08425   -0.00055
+    8 Stretch                  5     7                       1.08425   -0.00055
+    9 Bend                     1     2     4                86.83160   -0.00127
+   10 Bend                     1     3     4                86.83160   -0.00127
+   11 Bend                     1     4     2                61.94140   -0.00023
+   12 Bend                     1     4     3                61.94140   -0.00023
+   13 Bend                     2     1     3                62.45400    0.00299
+   14 Bend                     2     1     4                31.22700    0.00149
+   15 Bend                     2     4     3               123.88280   -0.00046
+   16 Bend                     2     4     5               118.05860    0.00023
+   17 Bend                     3     1     4                31.22700    0.00149
+   18 Bend                     3     4     5               118.05860    0.00023
+   19 Bend                     4     5     6               119.99436   -0.00041
+   20 Bend                     4     5     7               119.99436   -0.00041
+   21 Bend                     6     5     7               120.01129    0.00083
    22 Torsion                  1     2     4     3           0.00000    0.00000
    23 Torsion                  1     2     4     5         180.00000    0.00000
-   24 Torsion                  1     3     4     2           0.00000   -0.00000
-   25 Torsion                  1     3     4     5         180.00000   -0.00000
+   24 Torsion                  1     3     4     2           0.00000    0.00000
+   25 Torsion                  1     3     4     5         180.00000    0.00000
    26 Torsion                  2     1     3     4           0.00000    0.00000
    27 Torsion                  2     1     4     3         180.00000    0.00000
-   28 Torsion                  2     1     5     6           0.00000   -0.00000
-   29 Torsion                  2     1     5     7         180.00000   -0.00000
-   30 Torsion                  2     4     1     3         180.00000   -0.00000
-   31 Torsion                  2     4     5     6           0.00000   -0.00000
-   32 Torsion                  2     4     5     7         180.00000   -0.00000
-   33 Torsion                  3     1     2     4          -0.00000   -0.00000
-   34 Torsion                  3     1     5     6         180.00000   -0.00000
-   35 Torsion                  3     1     5     7           0.00000   -0.00000
-   36 Torsion                  3     4     5     6         180.00000   -0.00000
-   37 Torsion                  3     4     5     7           0.00000   -0.00000
-   38 Torsion                  1     4     6     5         180.00000   -0.00000
+   28 Torsion                  2     1     5     6           0.00000    0.00000
+   29 Torsion                  2     1     5     7         180.00000    0.00000
+   30 Torsion                  2     4     1     3         180.00000    0.00000
+   31 Torsion                  2     4     5     6           0.00000    0.00000
+   32 Torsion                  2     4     5     7         180.00000    0.00000
+   33 Torsion                  3     1     2     4          -0.00000    0.00000
+   34 Torsion                  3     1     5     6         180.00000    0.00000
+   35 Torsion                  3     1     5     7           0.00000    0.00000
+   36 Torsion                  3     4     5     6         180.00000    0.00000
+   37 Torsion                  3     4     5     7           0.00000    0.00000
+   38 Torsion                  1     4     6     5         180.00000    0.00000
    39 Torsion                  1     4     7     5         180.00000    0.00000
 
   no constraints, skipping    0.0000000000000000     
@@ -2639,33 +2665,18 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 11.000  1.755
-    2  8.000  1.720
-    3  8.000  1.720
-    4  6.000  2.000
-    5  6.000  2.000
-    6  1.000  1.300
-    7  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -3.57601284     1.755
-     2    0.00000000   -2.12973805   -0.03675291     1.720
-     3    0.00000000    2.12973805   -0.03675291     1.720
-     4    0.00000000    0.00000000    1.10169033     2.000
-     5    0.00000000    0.00000000    3.87713288     2.000
-     6    0.00000000   -1.77100934    4.91045746     1.300
-     7    0.00000000    1.77100934    4.91045746     1.300
+     1    0.00000000    0.00000000   -3.57527326     1.755
+     2    0.00000000   -2.13010235   -0.03628269     1.720
+     3    0.00000000    2.13010235   -0.03628269     1.720
+     4    0.00000000    0.00000000    1.10210419     2.000
+     5    0.00000000    0.00000000    3.87706068     2.000
+     6    0.00000000   -1.77163321    4.90944663     1.300
+     7    0.00000000    1.77163321    4.90944663     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -2678,9 +2689,24 @@ task dft optimize
     6 (     16,     0 )       0
     7 (     16,     0 )       0
  number of -cosmo- surface points =      116
- molecular surface =    106.628 angstrom**2
- molecular volume  =     63.325 angstrom**3
+ molecular surface =    106.626 angstrom**2
+ molecular volume  =     63.324 angstrom**3
  G(cav/disp)       =      1.393 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 11.000  1.755
+    2  8.000  1.720
+    3  8.000  1.720
+    4  6.000  2.000
+    5  6.000  2.000
+    6  1.000  1.300
+    7  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -2697,7 +2723,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -2740,7 +2766,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -2792,158 +2818,170 @@ task dft optimize
     26 b1         27 a1         28 a1         29 b2         30 b1      
     31 b2      
 
-   Time after variat. SCF:     17.6
-   Time prior to 1st pass:     17.6
+   Time after variat. SCF:      5.9
+   Time prior to 1st pass:      5.9
+
+ Integral file          = ./cosmo_h2cco2na_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     15        Max. records in file   = 120111
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.209D+05 #integrals = 1.269D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     3  moved=     7  time=   0.0
+
 
  Grid_pts file          = ./cosmo_h2cco2na_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   = 506625431
+ Max. records in memory =     12        Max. recs in file   =    640547
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -390.1672526699 -5.62D+02  1.75D-03  2.70D-03    18.5
-                                                     1.74D-03  2.62D-03
- d= 0,ls=0.0,diis     2   -390.1699754771 -2.72D-03  4.38D-04  1.03D-03    19.2
-                                                     4.24D-04  9.85D-04
- d= 0,ls=0.0,diis     3   -390.1703440487 -3.69D-04  1.33D-04  2.12D-04    20.0
-                                                     1.27D-04  2.05D-04
- d= 0,ls=0.0,diis     4   -390.1704111018 -6.71D-05  4.44D-05  4.26D-05    20.7
-                                                     4.51D-05  4.36D-05
- d= 0,ls=0.0,diis     5   -390.1704267978 -1.57D-05  1.33D-05  1.94D-06    21.5
-                                                     1.15D-05  1.57D-06
- d= 0,ls=0.0,diis     6   -390.1704277070 -9.09D-07  2.03D-06  1.19D-08    22.2
-                                                     2.18D-06  1.84D-08
+ d= 0,ls=0.0,diis     1   -390.1673111456 -5.62D+02  1.73D-03  2.64D-03     6.5
+                                                     1.72D-03  2.57D-03
+ d= 0,ls=0.0,diis     2   -390.1699868023 -2.68D-03  4.32D-04  1.03D-03     6.7
+                                                     4.18D-04  9.91D-04
+ d= 0,ls=0.0,diis     3   -390.1703408951 -3.54D-04  1.36D-04  2.35D-04     6.9
+                                                     1.30D-04  2.28D-04
+ d= 0,ls=0.0,diis     4   -390.1704145499 -7.37D-05  4.53D-05  4.43D-05     7.1
+                                                     4.58D-05  4.50D-05
+ d= 0,ls=0.0,diis     5   -390.1704310585 -1.65D-05  1.31D-05  1.79D-06     7.3
+                                                     1.14D-05  1.45D-06
+ d= 0,ls=0.0,diis     6   -390.1704319110 -8.52D-07  1.89D-06  1.07D-08     7.5
+                                                     2.15D-06  1.72D-08
  Alternative 1
- -atmefc- energy =       0.315462392761
- -elcefc- energy =      -0.392270665772
- -efcefc- energy =       0.038404136505
+ -atmefc- energy =       0.299809313304
+ -elcefc- energy =      -0.376889669989
+ -efcefc- energy =       0.038540178342
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.038404136505
- -allefc- energy =      -0.076808273011     -0.076808273011
- -ecos  - energy =       0.353866529267
+ -solnrg- energy =      -0.038540178342
+ -allefc- energy =      -0.077080356684     -0.077080356684
+ -ecos  - energy =       0.338349491647
  Alternative 2
- -atmefc- energy =       0.315462392761
- -elcefc- energy =      -0.392270665772
- -allefc- energy =      -0.076808273011
- -solnrg- energy =      -0.038404136505
- -ecos  - energy =       0.353866529267
+ -atmefc- energy =       0.299809313304
+ -elcefc- energy =      -0.376889669989
+ -allefc- energy =      -0.077080356684
+ -solnrg- energy =      -0.038540178342
+ -ecos  - energy =       0.338349491647
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -390.2088318584 -3.84D-02  1.56D-03  2.45D-03    23.1
-                                                     1.55D-03  2.40D-03
+ d= 0,ls=0.0,diis     1   -390.2089721033 -3.85D-02  1.54D-03  2.41D-03     7.8
+                                                     1.54D-03  2.36D-03
  Alternative 1
- -atmefc- energy =       0.340382288520
- -elcefc- energy =      -0.430608056315
- -efcefc- energy =       0.045112883898
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.045112883898
- -allefc- energy =      -0.090225767796     -0.090225767796
- -ecos  - energy =       0.385495172418
+ -atmefc- energy =       0.320395616887
+ -elcefc- energy =      -0.410679477663
+ -efcefc- energy =       0.045141930388
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.045141930388
+ -allefc- energy =      -0.090283860776     -0.090283860776
+ -ecos  - energy =       0.365537547275
  Alternative 2
- -atmefc- energy =       0.340382288520
- -elcefc- energy =      -0.430608056315
- -allefc- energy =      -0.090225767796
- -solnrg- energy =      -0.045112883898
- -ecos  - energy =       0.385495172418
- d= 0,ls=0.0,diis     2   -390.2118904627 -3.06D-03  3.57D-04  7.45D-04    24.1
-                                                     3.41D-04  7.19D-04
+ -atmefc- energy =       0.320395616887
+ -elcefc- energy =      -0.410679477663
+ -allefc- energy =      -0.090283860776
+ -solnrg- energy =      -0.045141930388
+ -ecos  - energy =       0.365537547275
+ d= 0,ls=0.0,diis     2   -390.2119795315 -3.01D-03  3.57D-04  7.64D-04     8.0
+                                                     3.41D-04  7.39D-04
  Alternative 1
- -atmefc- energy =       0.329581500242
- -elcefc- energy =      -0.418794303782
- -efcefc- energy =       0.044606401770
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.044606401770
- -allefc- energy =      -0.089212803540     -0.089212803540
- -ecos  - energy =       0.374187902012
+ -atmefc- energy =       0.310352325942
+ -elcefc- energy =      -0.399632959243
+ -efcefc- energy =       0.044640316651
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.044640316651
+ -allefc- energy =      -0.089280633301     -0.089280633301
+ -ecos  - energy =       0.354992642592
  Alternative 2
- -atmefc- energy =       0.329581500242
- -elcefc- energy =      -0.418794303782
- -allefc- energy =      -0.089212803540
- -solnrg- energy =      -0.044606401770
- -ecos  - energy =       0.374187902012
- d= 0,ls=0.0,diis     3   -390.2120858263 -1.95D-04  1.39D-04  3.06D-04    25.0
-                                                     1.35D-04  3.00D-04
+ -atmefc- energy =       0.310352325942
+ -elcefc- energy =      -0.399632959243
+ -allefc- energy =      -0.089280633301
+ -solnrg- energy =      -0.044640316651
+ -ecos  - energy =       0.354992642592
+ d= 0,ls=0.0,diis     3   -390.2121711181 -1.92D-04  1.40D-04  3.26D-04     8.3
+                                                     1.36D-04  3.20D-04
  Alternative 1
- -atmefc- energy =       0.331901686391
- -elcefc- energy =      -0.421698266843
- -efcefc- energy =       0.044898290226
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.044898290226
- -allefc- energy =      -0.089796580452     -0.089796580452
- -ecos  - energy =       0.376799976617
+ -atmefc- energy =       0.312355083760
+ -elcefc- energy =      -0.402224186688
+ -efcefc- energy =       0.044934551464
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.044934551464
+ -allefc- energy =      -0.089869102928     -0.089869102928
+ -ecos  - energy =       0.357289635224
  Alternative 2
- -atmefc- energy =       0.331901686391
- -elcefc- energy =      -0.421698266843
- -allefc- energy =      -0.089796580452
- -solnrg- energy =      -0.044898290226
- -ecos  - energy =       0.376799976617
- d= 0,ls=0.0,diis     4   -390.2121874693 -1.02D-04  4.28D-05  3.73D-05    25.9
-                                                     4.27D-05  3.71D-05
+ -atmefc- energy =       0.312355083760
+ -elcefc- energy =      -0.402224186688
+ -allefc- energy =      -0.089869102928
+ -solnrg- energy =      -0.044934551464
+ -ecos  - energy =       0.357289635224
+ d= 0,ls=0.0,diis     4   -390.2122801021 -1.09D-04  4.26D-05  3.61D-05     8.6
+                                                     4.23D-05  3.57D-05
  Alternative 1
- -atmefc- energy =       0.332470933320
- -elcefc- energy =      -0.422400073090
- -efcefc- energy =       0.044964569885
+ -atmefc- energy =       0.312851101850
+ -elcefc- energy =      -0.402849132749
+ -efcefc- energy =       0.044999015449
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.044964569885
- -allefc- energy =      -0.089929139770     -0.089929139770
- -ecos  - energy =       0.377435503205
+ -solnrg- energy =      -0.044999015449
+ -allefc- energy =      -0.089998030899     -0.089998030899
+ -ecos  - energy =       0.357850117300
  Alternative 2
- -atmefc- energy =       0.332470933320
- -elcefc- energy =      -0.422400073090
- -allefc- energy =      -0.089929139770
- -solnrg- energy =      -0.044964569885
- -ecos  - energy =       0.377435503205
- d= 0,ls=0.0,diis     5   -390.2122022811 -1.48D-05  9.92D-06  1.12D-06    26.8
-                                                     8.63D-06  9.22D-07
+ -atmefc- energy =       0.312851101850
+ -elcefc- energy =      -0.402849132749
+ -allefc- energy =      -0.089998030899
+ -solnrg- energy =      -0.044999015449
+ -ecos  - energy =       0.357850117300
+ d= 0,ls=0.0,diis     5   -390.2122945636 -1.45D-05  9.87D-06  1.06D-06     8.8
+                                                     8.59D-06  8.70D-07
  Alternative 1
- -atmefc- energy =       0.332022843365
- -elcefc- energy =      -0.421971430052
- -efcefc- energy =       0.044974293343
+ -atmefc- energy =       0.312432463910
+ -elcefc- energy =      -0.402450412254
+ -efcefc- energy =       0.045008974172
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.044974293343
- -allefc- energy =      -0.089948586686     -0.089948586686
- -ecos  - energy =       0.376997136709
+ -solnrg- energy =      -0.045008974172
+ -allefc- energy =      -0.090017948344     -0.090017948344
+ -ecos  - energy =       0.357441438082
  Alternative 2
- -atmefc- energy =       0.332022843365
- -elcefc- energy =      -0.421971430052
- -allefc- energy =      -0.089948586686
- -solnrg- energy =      -0.044974293343
- -ecos  - energy =       0.376997136709
- d= 0,ls=0.0,diis     6   -390.2122027990 -5.18D-07  1.44D-06  1.60D-08    27.7
-                                                     1.58D-06  1.65D-08
+ -atmefc- energy =       0.312432463910
+ -elcefc- energy =      -0.402450412254
+ -allefc- energy =      -0.090017948344
+ -solnrg- energy =      -0.045008974172
+ -ecos  - energy =       0.357441438082
+ d= 0,ls=0.0,diis     6   -390.2122950592 -4.96D-07  1.34D-06  1.48D-08     9.1
+                                                     1.57D-06  1.64D-08
 
 
-         Total DFT energy =     -390.212202799037
-      One electron energy =     -883.729137553439
-           Coulomb energy =      364.330117899871
-    Exchange-Corr. energy =      -43.352123685338
- Nuclear repulsion energy =      172.161943403161
+         Total DFT energy =     -390.212295059170
+      One electron energy =     -883.704417191352
+           Coulomb energy =      364.323903983589
+    Exchange-Corr. energy =      -43.351941205990
+ Nuclear repulsion energy =      172.162717916501
 
-             COSMO energy =        0.376997136709
+             COSMO energy =        0.357441438082
 
- Numeric. integr. density =       40.999997392634
+ Numeric. integr. density =       40.999997348428
 
-     Total iterative time =     10.1s
+     Total iterative time =      3.2s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -390.170427707031
-                 sol phase energy =      -390.212202799037
- (electrostatic) solvation energy =         0.041775092005 (   26.21 kcal/mol)
+                 gas phase energy =      -390.170431911040
+                 sol phase energy =      -390.212295059170
+ (electrostatic) solvation energy =         0.041863148130 (   26.27 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -2959,1489 +2997,1489 @@ task dft optimize
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.843521D+01  Symmetry=a1
-              MO Center= -9.7D-24,  1.9D-21, -1.9D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.843506D+01  Symmetry=a1
+              MO Center= -9.7D-24,  5.3D-21, -1.9D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997727  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909689D+01  Symmetry=b2
-              MO Center=  3.7D-17,  6.2D-11, -1.9D-02, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909654D+01  Symmetry=b2
+              MO Center=  1.5D-17,  2.4D-10, -1.9D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703708  2 O  s                 33     -0.703708  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909682D+01  Symmetry=a1
-              MO Center= -9.0D-21, -6.2D-11, -1.9D-02, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909647D+01  Symmetry=a1
+              MO Center=  3.4D-21, -2.4D-10, -1.9D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703672  2 O  s                 33      0.703672  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027869D+01  Symmetry=a1
-              MO Center=  2.4D-20, -1.8D-17,  5.8D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027838D+01  Symmetry=a1
+              MO Center= -1.2D-21, -2.1D-17,  5.8D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995145  4 C  s                 48      0.036704  4 C  s          
+    47      0.995145  4 C  s                 48      0.036700  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.019605D+01  Symmetry=a1
-              MO Center=  4.1D-21, -4.6D-19,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.019571D+01  Symmetry=a1
+              MO Center=  4.2D-21,  2.3D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.994985  5 C  s                 62      0.035532  5 C  s          
+    61      0.994985  5 C  s                 62      0.035534  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.175789D+00  Symmetry=a1
-              MO Center=  1.5D-18,  5.0D-18, -1.9D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.175648D+00  Symmetry=a1
+              MO Center=  7.9D-18, -9.1D-18, -1.9D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.026520  1 Na s                  1     -0.246100  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.111102D+00  Symmetry=a1
-              MO Center=  7.1D-17, -8.8D-16, -1.8D+00, r^2= 4.3D-01
+ Vector    7  Occ=1.000000D+00  E=-1.110977D+00  Symmetry=a1
+              MO Center= -8.3D-17,  1.6D-15, -1.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.968650  1 Na pz                24      0.060094  2 O  s          
-    38      0.060094  3 O  s                 20      0.055563  2 O  s          
-    34      0.055563  3 O  s                 48      0.045281  4 C  s          
-    19     -0.027098  2 O  s                 33     -0.027098  3 O  s          
-    47     -0.025211  4 C  s          
+     5      0.968859  1 Na pz                24      0.059887  2 O  s          
+    38      0.059887  3 O  s                 20      0.055297  2 O  s          
+    34      0.055297  3 O  s                 48      0.045044  4 C  s          
+    19     -0.026980  2 O  s                 33     -0.026980  3 O  s          
+    47     -0.025080  4 C  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.108554D+00  Symmetry=b1
-              MO Center= -3.8D-17,  2.8D-17, -1.9D+00, r^2= 2.4D-01
+ Vector    8  Occ=1.000000D+00  E=-1.108392D+00  Symmetry=b1
+              MO Center=  1.4D-16,  1.2D-17, -1.9D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.995857  1 Na px         
+     3      0.995860  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.107539D+00  Symmetry=b2
-              MO Center=  2.7D-17,  4.1D-16, -1.9D+00, r^2= 2.5D-01
+ Vector    9  Occ=1.000000D+00  E=-1.107382D+00  Symmetry=b2
+              MO Center= -9.9D-17, -7.2D-16, -1.9D+00, r^2= 2.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.993594  1 Na py         
+     4      0.993596  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.026953D+00  Symmetry=a1
-              MO Center= -7.1D-17, -1.5D-14,  8.3D-02, r^2= 1.3D+00
+ Vector   10  Occ=1.000000D+00  E=-1.026447D+00  Symmetry=a1
+              MO Center=  5.4D-17,  1.2D-14,  8.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.276627  2 O  s                 34      0.276627  3 O  s          
-    24      0.270689  2 O  s                 38      0.270689  3 O  s          
-    48      0.253362  4 C  s                  5     -0.227270  1 Na pz         
-    47     -0.132005  4 C  s                 19     -0.128002  2 O  s          
-    33     -0.128002  3 O  s                 22      0.097721  2 O  py         
+    20      0.276705  2 O  s                 34      0.276705  3 O  s          
+    24      0.270986  2 O  s                 38      0.270986  3 O  s          
+    48      0.253455  4 C  s                  5     -0.226362  1 Na pz         
+    47     -0.131975  4 C  s                 19     -0.128050  2 O  s          
+    33     -0.128050  3 O  s                 22      0.097701  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.373818D-01  Symmetry=b2
-              MO Center=  8.7D-16,  1.7D-14,  1.3D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.369419D-01  Symmetry=b2
+              MO Center=  1.2D-31, -1.3D-14,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.337987  2 O  s                 38     -0.337987  3 O  s          
-    20      0.331101  2 O  s                 34     -0.331101  3 O  s          
-    50     -0.255434  4 C  py                19     -0.151815  2 O  s          
-    33      0.151815  3 O  s                 22      0.076754  2 O  py         
-    36      0.076754  3 O  py                 4      0.062835  1 Na py         
+    24      0.338111  2 O  s                 38     -0.338111  3 O  s          
+    20      0.331125  2 O  s                 34     -0.331125  3 O  s          
+    50     -0.255338  4 C  py                19     -0.151828  2 O  s          
+    33      0.151828  3 O  s                 22      0.076711  2 O  py         
+    36      0.076711  3 O  py                 4      0.062811  1 Na py         
 
- Vector   12  Occ=1.000000D+00  E=-7.175550D-01  Symmetry=a1
-              MO Center= -6.3D-19,  5.7D-16,  1.7D+00, r^2= 1.3D+00
+ Vector   12  Occ=1.000000D+00  E=-7.172222D-01  Symmetry=a1
+              MO Center=  1.7D-16,  1.1D-15,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.376561  5 C  s                 66      0.373491  5 C  s          
-    51      0.213751  4 C  pz                61     -0.191541  5 C  s          
-    48      0.122540  4 C  s                 75      0.120059  6 H  s          
-    77      0.120059  7 H  s                 24     -0.115107  2 O  s          
-    38     -0.115107  3 O  s                 20     -0.096105  2 O  s          
+    62      0.376667  5 C  s                 66      0.373422  5 C  s          
+    51      0.213674  4 C  pz                61     -0.191562  5 C  s          
+    48      0.122598  4 C  s                 75      0.120115  6 H  s          
+    77      0.120115  7 H  s                 24     -0.115014  2 O  s          
+    38     -0.115014  3 O  s                 20     -0.096089  2 O  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.132683D-01  Symmetry=a1
-              MO Center=  9.8D-17, -2.2D-15,  1.2D+00, r^2= 2.7D+00
+ Vector   13  Occ=1.000000D+00  E=-5.130137D-01  Symmetry=a1
+              MO Center= -1.3D-18, -1.8D-17,  1.2D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65      0.308242  5 C  pz                48     -0.270677  4 C  s          
-    52     -0.246923  4 C  s                 24      0.223074  2 O  s          
-    38      0.223074  3 O  s                 20      0.144411  2 O  s          
-    34      0.144411  3 O  s                 66      0.138199  5 C  s          
-    22     -0.137125  2 O  py                36      0.137125  3 O  py         
+    65      0.308188  5 C  pz                48     -0.270914  4 C  s          
+    52     -0.245274  4 C  s                 24      0.222964  2 O  s          
+    38      0.222964  3 O  s                 20      0.144379  2 O  s          
+    34      0.144379  3 O  s                 22     -0.137236  2 O  py         
+    36      0.137236  3 O  py                66      0.137043  5 C  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.476542D-01  Symmetry=b2
-              MO Center= -5.1D-18, -4.5D-14,  1.4D+00, r^2= 2.7D+00
+ Vector   14  Occ=1.000000D+00  E=-4.473919D-01  Symmetry=b2
+              MO Center= -6.2D-16,  8.5D-15,  1.4D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.374163  5 C  py                50      0.217385  4 C  py         
-    75     -0.180605  6 H  s                 77      0.180605  7 H  s          
-    68      0.171028  5 C  py                23     -0.167760  2 O  pz         
-    37      0.167760  3 O  pz                24      0.163829  2 O  s          
-    38     -0.163829  3 O  s                 22     -0.122720  2 O  py         
+    64      0.374155  5 C  py                50      0.217447  4 C  py         
+    75     -0.180658  6 H  s                 77      0.180658  7 H  s          
+    68      0.170688  5 C  py                23     -0.167753  2 O  pz         
+    37      0.167753  3 O  pz                24      0.163341  2 O  s          
+    38     -0.163341  3 O  s                 22     -0.122813  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.382517D-01  Symmetry=a1
-              MO Center=  3.8D-17,  5.1D-14,  5.3D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.378969D-01  Symmetry=a1
+              MO Center=  5.9D-16, -5.8D-15,  5.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.343487  4 C  pz                22     -0.301564  2 O  py         
-    36      0.301564  3 O  py                65     -0.238423  5 C  pz         
-    24      0.202955  2 O  s                 38      0.202955  3 O  s          
-    26     -0.175459  2 O  py                40      0.175459  3 O  py         
-    69     -0.126289  5 C  pz                20      0.112485  2 O  s          
+    51      0.343682  4 C  pz                22     -0.301486  2 O  py         
+    36      0.301486  3 O  py                65     -0.238651  5 C  pz         
+    24      0.202684  2 O  s                 38      0.202684  3 O  s          
+    26     -0.175530  2 O  py                40      0.175530  3 O  py         
+    69     -0.126951  5 C  pz                20      0.112336  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-4.096605D-01  Symmetry=b1
-              MO Center=  6.3D-17, -6.9D-16,  4.0D-01, r^2= 1.7D+00
+ Vector   16  Occ=1.000000D+00  E=-4.090600D-01  Symmetry=b1
+              MO Center= -7.9D-16, -2.6D-17,  4.0D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.365958  4 C  px                21      0.303664  2 O  px         
-    35      0.303664  3 O  px                25      0.186823  2 O  px         
-    39      0.186823  3 O  px                53      0.187333  4 C  px         
-    63      0.170644  5 C  px                67      0.103114  5 C  px         
+    49      0.365908  4 C  px                21      0.303847  2 O  px         
+    35      0.303847  3 O  px                25      0.187323  2 O  px         
+    39      0.187323  3 O  px                53      0.186216  4 C  px         
+    63      0.170771  5 C  px                67      0.103372  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.909419D-01  Symmetry=b2
-              MO Center=  1.4D-15, -2.7D-15,  8.1D-01, r^2= 3.1D+00
+ Vector   17  Occ=1.000000D+00  E=-3.906787D-01  Symmetry=b2
+              MO Center=  1.4D-30, -3.3D-15,  8.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.296373  4 C  py                64     -0.273082  5 C  py         
-    22     -0.253383  2 O  py                36     -0.253383  3 O  py         
-    23     -0.192456  2 O  pz                37      0.192456  3 O  pz         
-    75      0.156865  6 H  s                 77     -0.156865  7 H  s          
-    26     -0.151130  2 O  py                40     -0.151130  3 O  py         
+    50      0.296273  4 C  py                64     -0.273169  5 C  py         
+    22     -0.253316  2 O  py                36     -0.253316  3 O  py         
+    23     -0.192432  2 O  pz                37      0.192432  3 O  pz         
+    75      0.156967  6 H  s                 77     -0.156967  7 H  s          
+    26     -0.151176  2 O  py                40     -0.151176  3 O  py         
 
- Vector   18  Occ=1.000000D+00  E=-2.678654D-01  Symmetry=a1
-              MO Center= -9.4D-17,  1.2D-14,  2.1D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.675185D-01  Symmetry=a1
+              MO Center= -5.1D-17,  2.0D-14,  2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.404828  2 O  pz                37      0.404828  3 O  pz         
-    27      0.283018  2 O  pz                41      0.283018  3 O  pz         
-    65      0.241344  5 C  pz                66     -0.236486  5 C  s          
-     6     -0.184841  1 Na s                 51     -0.131317  4 C  pz         
-    69      0.114296  5 C  pz                76      0.099977  6 H  s          
+    23      0.404807  2 O  pz                37      0.404807  3 O  pz         
+    27      0.283010  2 O  pz                41      0.283010  3 O  pz         
+    65      0.241112  5 C  pz                66     -0.236623  5 C  s          
+     6     -0.185085  1 Na s                 51     -0.131178  4 C  pz         
+    69      0.114794  5 C  pz                76      0.099834  6 H  s          
 
- Vector   19  Occ=1.000000D+00  E=-2.663330D-01  Symmetry=a2
-              MO Center= -2.6D-15, -2.2D-14, -9.1D-03, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.660275D-01  Symmetry=a2
+              MO Center=  8.2D-16,  7.7D-15, -9.0D-03, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.456590  2 O  px                35     -0.456590  3 O  px         
-    25      0.355981  2 O  px                39     -0.355981  3 O  px         
-    56     -0.040982  4 C  d -2       
+    21      0.456531  2 O  px                35     -0.456531  3 O  px         
+    25      0.356040  2 O  px                39     -0.356040  3 O  px         
+    56     -0.040938  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.467320D-01  Symmetry=b2
-              MO Center= -6.5D-17, -1.6D-14,  7.8D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.463592D-01  Symmetry=b2
+              MO Center= -2.8D-16, -2.2D-14,  7.8D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.335667  2 O  pz                37      0.335667  3 O  pz         
-    22      0.321200  2 O  py                36      0.321200  3 O  py         
-    26      0.260613  2 O  py                40      0.260613  3 O  py         
-    27     -0.227369  2 O  pz                41      0.227369  3 O  pz         
-    54      0.150335  4 C  py                64     -0.075806  5 C  py         
+    23     -0.335695  2 O  pz                37      0.335695  3 O  pz         
+    22      0.321185  2 O  py                36      0.321185  3 O  py         
+    26      0.260546  2 O  py                40      0.260546  3 O  py         
+    27     -0.227396  2 O  pz                41      0.227396  3 O  pz         
+    54      0.150055  4 C  py                64     -0.075660  5 C  py         
 
- Vector   21  Occ=1.000000D+00  E=-2.333247D-01  Symmetry=b1
-              MO Center= -2.1D-16,  2.2D-14,  1.6D+00, r^2= 1.9D+00
+ Vector   21  Occ=1.000000D+00  E=-2.329864D-01  Symmetry=b1
+              MO Center= -1.8D-16, -8.7D-15,  1.6D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.550410  5 C  px                67      0.468388  5 C  px         
-    21     -0.207210  2 O  px                35     -0.207210  3 O  px         
-    25     -0.154655  2 O  px                39     -0.154655  3 O  px         
-     7     -0.048479  1 Na px                49      0.033380  4 C  px         
-    59     -0.031910  4 C  d  1       
+    63      0.550489  5 C  px                67      0.468558  5 C  px         
+    21     -0.207117  2 O  px                35     -0.207117  3 O  px         
+    25     -0.154532  2 O  px                39     -0.154532  3 O  px         
+     7     -0.048385  1 Na px                49      0.033599  4 C  px         
+    59     -0.031879  4 C  d  1       
 
- Vector   22  Occ=0.000000D+00  E=-3.217723D-03  Symmetry=a1
-              MO Center= -5.4D-17, -1.6D-18, -2.2D+00, r^2= 9.2D+00
+ Vector   22  Occ=0.000000D+00  E=-3.218809D-03  Symmetry=a1
+              MO Center= -5.5D-17, -6.8D-17, -2.2D+00, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.168724  1 Na s                 66     -0.205531  5 C  s          
-     2     -0.196504  1 Na s                 24     -0.136063  2 O  s          
-    38     -0.136063  3 O  s                  6     -0.120644  1 Na s          
-     9     -0.112259  1 Na pz                23      0.064456  2 O  pz         
-    37      0.064456  3 O  pz                20     -0.061580  2 O  s          
+    10      1.164914  1 Na s                 66     -0.204430  5 C  s          
+     2     -0.196162  1 Na s                 24     -0.134006  2 O  s          
+    38     -0.134006  3 O  s                  6     -0.117476  1 Na s          
+     9     -0.111476  1 Na pz                23      0.064669  2 O  pz         
+    37      0.064669  3 O  pz                20     -0.061146  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.841809D-02  Symmetry=b1
-              MO Center=  1.1D-14,  9.5D-16, -1.9D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.853770D-02  Symmetry=b1
+              MO Center=  7.8D-15,  5.6D-16, -1.9D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.022365  1 Na px                49     -0.160136  4 C  px         
-    53     -0.159487  4 C  px                 3     -0.058121  1 Na px         
-    67      0.054023  5 C  px                 7     -0.030702  1 Na px         
+    11      1.022552  1 Na px                49     -0.159869  4 C  px         
+    53     -0.160051  4 C  px                 3     -0.058070  1 Na px         
+    67      0.054185  5 C  px                 7     -0.030977  1 Na px         
 
- Vector   24  Occ=0.000000D+00  E= 2.942046D-02  Symmetry=b2
-              MO Center=  1.6D-16, -1.0D-17, -2.0D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.937830D-02  Symmetry=b2
+              MO Center=  1.1D-16, -3.0D-15, -2.0D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.094881  1 Na py                24      0.113212  2 O  s          
-    38     -0.113212  3 O  s                  8     -0.103480  1 Na py         
-    50      0.053199  4 C  py                26     -0.052932  2 O  py         
-    40     -0.052932  3 O  py                22     -0.050163  2 O  py         
-    36     -0.050163  3 O  py                20      0.049279  2 O  s          
+    12      1.094814  1 Na py                24      0.113009  2 O  s          
+    38     -0.113009  3 O  s                  8     -0.103259  1 Na py         
+    50      0.053312  4 C  py                26     -0.052993  2 O  py         
+    40     -0.052993  3 O  py                22     -0.050189  2 O  py         
+    36     -0.050189  3 O  py                20      0.049320  2 O  s          
 
- Vector   25  Occ=0.000000D+00  E= 3.428885D-02  Symmetry=a1
-              MO Center= -5.3D-15,  1.7D-16, -1.5D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.448833D-02  Symmetry=a1
+              MO Center= -6.6D-15,  9.9D-16, -1.5D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.227356  1 Na pz                10      0.460484  1 Na s          
-     6     -0.382930  1 Na s                  9     -0.253729  1 Na pz         
-    66     -0.244213  5 C  s                 24     -0.171485  2 O  s          
-    38     -0.171485  3 O  s                 55     -0.145416  4 C  pz         
-    69     -0.102632  5 C  pz                76      0.090357  6 H  s          
+    13      1.227563  1 Na pz                10      0.469035  1 Na s          
+     6     -0.382293  1 Na s                  9     -0.253338  1 Na pz         
+    66     -0.245626  5 C  s                 24     -0.171435  2 O  s          
+    38     -0.171435  3 O  s                 55     -0.143385  4 C  pz         
+    69     -0.101166  5 C  pz                76      0.089926  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 7.980770D-02  Symmetry=b1
-              MO Center= -1.3D-15,  1.9D-16,  5.1D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 8.030949D-02  Symmetry=b1
+              MO Center= -1.0D-15,  8.5D-16,  5.1D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.636312  4 C  px                49      0.573162  4 C  px         
-    67     -0.357740  5 C  px                25     -0.339442  2 O  px         
-    39     -0.339442  3 O  px                21     -0.298431  2 O  px         
-    35     -0.298431  3 O  px                11      0.263216  1 Na px         
-    63     -0.232390  5 C  px                 7     -0.158811  1 Na px         
+    53      0.635472  4 C  px                49      0.574000  4 C  px         
+    67     -0.357783  5 C  px                25     -0.339125  2 O  px         
+    39     -0.339125  3 O  px                21     -0.298136  2 O  px         
+    35     -0.298136  3 O  px                11      0.263551  1 Na px         
+    63     -0.231889  5 C  px                 7     -0.159152  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.348805D-01  Symmetry=a1
-              MO Center= -1.6D-14,  1.1D-14, -2.9D+00, r^2= 9.2D+00
+ Vector   27  Occ=0.000000D+00  E= 1.347879D-01  Symmetry=a1
+              MO Center= -1.2D-16,  5.9D-15, -3.0D+00, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.939723  1 Na s                 10     -1.672580  1 Na s          
-     9     -0.493378  1 Na pz                13      0.399430  1 Na pz         
-    66      0.153323  5 C  s                 52      0.089703  4 C  s          
-     5      0.087434  1 Na pz                76     -0.085729  6 H  s          
-    78     -0.085729  7 H  s                 55     -0.077296  4 C  pz         
+     6      1.937568  1 Na s                 10     -1.672735  1 Na s          
+     9     -0.498304  1 Na pz                13      0.400364  1 Na pz         
+    66      0.148790  5 C  s                 52      0.089506  4 C  s          
+     5      0.088108  1 Na pz                76     -0.081445  6 H  s          
+    78     -0.081445  7 H  s                 55     -0.078330  4 C  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.503107D-01  Symmetry=a1
-              MO Center=  1.3D-15, -2.5D-15,  2.3D+00, r^2= 4.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.505892D-01  Symmetry=a1
+              MO Center= -6.0D-17,  3.5D-14,  2.3D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.785056  5 C  s                 76     -1.409825  6 H  s          
-    78     -1.409825  7 H  s                 69      0.713786  5 C  pz         
-    10      0.367248  1 Na s                 13      0.255798  1 Na pz         
-    65      0.246957  5 C  pz                 6     -0.184597  1 Na s          
-    62      0.174491  5 C  s                  9      0.119195  1 Na pz         
+    66      1.789172  5 C  s                 76     -1.409074  6 H  s          
+    78     -1.409074  7 H  s                 69      0.708743  5 C  pz         
+    10      0.361579  1 Na s                 13      0.256570  1 Na pz         
+    65      0.247446  5 C  pz                 6     -0.177675  1 Na s          
+    62      0.174327  5 C  s                 61     -0.119759  5 C  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.678012D-01  Symmetry=b2
-              MO Center=  2.7D-16, -5.8D-15,  1.1D+00, r^2= 8.8D+00
+ Vector   29  Occ=0.000000D+00  E= 1.679606D-01  Symmetry=b2
+              MO Center= -1.3D-18, -3.1D-14,  1.1D+00, r^2= 8.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.315833  6 H  s                 78     -1.315833  7 H  s          
-    68      1.203000  5 C  py                 8      0.815895  1 Na py         
-    12     -0.445433  1 Na py                64      0.342730  5 C  py         
-    54     -0.179940  4 C  py                 4     -0.126176  1 Na py         
-    50      0.109527  4 C  py                24      0.068843  2 O  s          
+    76      1.315602  6 H  s                 78     -1.315602  7 H  s          
+    68      1.203268  5 C  py                 8      0.817135  1 Na py         
+    12     -0.446252  1 Na py                64      0.342462  5 C  py         
+    54     -0.180499  4 C  py                 4     -0.126325  1 Na py         
+    50      0.109634  4 C  py                24      0.068804  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.782441D-01  Symmetry=b1
-              MO Center=  6.9D-15, -1.8D-16, -1.9D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.784656D-01  Symmetry=b1
+              MO Center= -3.6D-16,  2.4D-17, -1.9D+00, r^2= 7.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.386900  1 Na px                11     -0.857315  1 Na px         
-     3     -0.223252  1 Na px                25     -0.103866  2 O  px         
-    39     -0.103866  3 O  px                21     -0.096312  2 O  px         
-    35     -0.096312  3 O  px                53      0.048906  4 C  px         
-    63      0.043341  5 C  px         
+     7      1.386802  1 Na px                11     -0.857069  1 Na px         
+     3     -0.223246  1 Na px                25     -0.103668  2 O  px         
+    39     -0.103668  3 O  px                21     -0.096270  2 O  px         
+    35     -0.096270  3 O  px                53      0.048762  4 C  px         
+    63      0.043176  5 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.027471D-01  Symmetry=b2
-              MO Center= -4.8D-16,  1.8D-16, -6.3D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.028805D-01  Symmetry=b2
+              MO Center= -1.2D-15, -5.9D-15, -6.2D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.216680  1 Na py                76     -0.978497  6 H  s          
-    78      0.978497  7 H  s                 68     -0.859926  5 C  py         
-    12     -0.717729  1 Na py                64     -0.261215  5 C  py         
-     4     -0.178443  1 Na py                24      0.178291  2 O  s          
-    38     -0.178291  3 O  s                 54      0.143479  4 C  py         
+     8      1.215852  1 Na py                76     -0.980706  6 H  s          
+    78      0.980706  7 H  s                 68     -0.862516  5 C  py         
+    12     -0.717441  1 Na py                64     -0.261597  5 C  py         
+    24      0.179377  2 O  s                 38     -0.179377  3 O  s          
+     4     -0.178314  1 Na py                54      0.145568  4 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.340415D-01  Symmetry=a1
-              MO Center=  7.9D-16, -9.9D-15, -6.4D-01, r^2= 8.2D+00
+ Vector   32  Occ=0.000000D+00  E= 2.341594D-01  Symmetry=a1
+              MO Center= -4.1D-17, -1.8D-15, -6.4D-01, r^2= 8.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.506382  1 Na pz                52      1.448255  4 C  s          
-    66     -1.402871  5 C  s                 69      1.046737  5 C  pz         
-     6      1.025034  1 Na s                 55      1.023560  4 C  pz         
-    13     -0.720146  1 Na pz                10     -0.572338  1 Na s          
-    24     -0.394223  2 O  s                 38     -0.394223  3 O  s          
+     9      1.507397  1 Na pz                52      1.439757  4 C  s          
+    66     -1.401240  5 C  s                 69      1.045354  5 C  pz         
+     6      1.032632  1 Na s                 55      1.025452  4 C  pz         
+    13     -0.720308  1 Na pz                10     -0.576864  1 Na s          
+    24     -0.391614  2 O  s                 38     -0.391614  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.823130D-01  Symmetry=a1
-              MO Center=  6.3D-16, -1.1D-15,  7.5D-01, r^2= 5.8D+00
+ Vector   33  Occ=0.000000D+00  E= 2.824724D-01  Symmetry=a1
+              MO Center= -1.6D-17, -1.5D-15,  7.6D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.787572  4 C  s                 69      1.857395  5 C  pz         
-    66     -1.429181  5 C  s                 55      1.090811  4 C  pz         
-     9     -0.801440  1 Na pz                 6     -0.543245  1 Na s          
-    76     -0.372921  6 H  s                 78     -0.372921  7 H  s          
-    13      0.363670  1 Na pz                27     -0.362741  2 O  pz         
+    52      2.790086  4 C  s                 69      1.864738  5 C  pz         
+    66     -1.434460  5 C  s                 55      1.098758  4 C  pz         
+     9     -0.794819  1 Na pz                 6     -0.541312  1 Na s          
+    76     -0.373767  6 H  s                 78     -0.373767  7 H  s          
+    13      0.361724  1 Na pz                27     -0.362177  2 O  pz         
 
- Vector   34  Occ=0.000000D+00  E= 3.714925D-01  Symmetry=a1
-              MO Center=  1.0D-15, -8.3D-14, -4.8D-02, r^2= 3.5D+00
+ Vector   34  Occ=0.000000D+00  E= 3.717976D-01  Symmetry=a1
+              MO Center= -5.0D-17, -4.9D-14, -4.7D-02, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.911885  4 C  pz                52     -1.479152  4 C  s          
-    24      1.013470  2 O  s                 38      1.013470  3 O  s          
-    66     -1.003531  5 C  s                 69      0.973891  5 C  pz         
-    26      0.768956  2 O  py                40     -0.768956  3 O  py         
-    51      0.435570  4 C  pz                 9      0.363089  1 Na pz         
+    55      1.907290  4 C  pz                52     -1.477698  4 C  s          
+    24      1.012317  2 O  s                 38      1.012317  3 O  s          
+    66     -0.999309  5 C  s                 69      0.971075  5 C  pz         
+    26      0.768367  2 O  py                40     -0.768367  3 O  py         
+    51      0.434793  4 C  pz                 9      0.359702  1 Na pz         
 
- Vector   35  Occ=0.000000D+00  E= 3.849840D-01  Symmetry=b2
-              MO Center=  4.9D-17,  9.7D-14,  6.7D-01, r^2= 4.5D+00
+ Vector   35  Occ=0.000000D+00  E= 3.855252D-01  Symmetry=b2
+              MO Center=  1.1D-16,  6.3D-14,  6.7D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.627119  4 C  py                24      1.582579  2 O  s          
-    38     -1.582579  3 O  s                 68     -0.998325  5 C  py         
-    76     -0.781297  6 H  s                 78      0.781297  7 H  s          
-    26      0.502847  2 O  py                40      0.502847  3 O  py         
-    27      0.470430  2 O  pz                41     -0.470430  3 O  pz         
+    54      2.624457  4 C  py                24      1.581733  2 O  s          
+    38     -1.581733  3 O  s                 68     -0.998869  5 C  py         
+    76     -0.780766  6 H  s                 78      0.780766  7 H  s          
+    26      0.503329  2 O  py                40      0.503329  3 O  py         
+    27      0.469634  2 O  pz                41     -0.469634  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.155910D-01  Symmetry=a2
-              MO Center=  5.2D-16,  8.0D-16, -1.9D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.157370D-01  Symmetry=a2
+              MO Center=  9.0D-16,  1.4D-15, -1.9D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.000677  1 Na d -2              21      0.103371  2 O  px         
-    35     -0.103371  3 O  px                25      0.035746  2 O  px         
-    39     -0.035746  3 O  px         
+    14      1.000658  1 Na d -2              21      0.103489  2 O  px         
+    35     -0.103489  3 O  px                25      0.035730  2 O  px         
+    39     -0.035730  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.224944D-01  Symmetry=b1
-              MO Center=  2.6D-16,  4.2D-15, -1.7D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.226590D-01  Symmetry=b1
+              MO Center=  6.2D-16,  4.1D-15, -1.7D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.973050  1 Na d  1              53     -0.238497  4 C  px         
-    49      0.232988  4 C  px                21      0.139187  2 O  px         
-    35      0.139187  3 O  px                25      0.118704  2 O  px         
-    39      0.118704  3 O  px                67      0.065244  5 C  px         
-    63     -0.035801  5 C  px                31     -0.028532  2 O  d  1       
+    17      0.973600  1 Na d  1              53     -0.236224  4 C  px         
+    49      0.231457  4 C  px                21      0.139349  2 O  px         
+    35      0.139349  3 O  px                25      0.118499  2 O  px         
+    39      0.118499  3 O  px                67      0.065258  5 C  px         
+    63     -0.036447  5 C  px                31     -0.028519  2 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.232551D-01  Symmetry=a1
-              MO Center=  1.5D-15, -1.2D-14, -1.5D+00, r^2= 4.1D+00
+ Vector   38  Occ=0.000000D+00  E= 4.234535D-01  Symmetry=a1
+              MO Center= -1.3D-16, -1.2D-14, -1.5D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.931183  1 Na d  2              55      0.750848  4 C  pz         
-    69      0.698777  5 C  pz                66     -0.566489  5 C  s          
-    24      0.332170  2 O  s                 38      0.332170  3 O  s          
-    16      0.266181  1 Na d  0              51      0.239865  4 C  pz         
-    26      0.228383  2 O  py                40     -0.228383  3 O  py         
+    18      0.931132  1 Na d  2              55      0.751038  4 C  pz         
+    69      0.698297  5 C  pz                66     -0.565376  5 C  s          
+    24      0.331928  2 O  s                 38      0.331928  3 O  s          
+    16      0.266148  1 Na d  0              51      0.239527  4 C  pz         
+    26      0.228693  2 O  py                40     -0.228693  3 O  py         
 
- Vector   39  Occ=0.000000D+00  E= 5.376974D-01  Symmetry=b1
-              MO Center= -5.8D-17,  7.2D-17,  1.8D+00, r^2= 2.5D+00
+ Vector   39  Occ=0.000000D+00  E= 5.382370D-01  Symmetry=b1
+              MO Center=  5.8D-17,  2.8D-17,  1.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67     -1.014822  5 C  px                63      0.981262  5 C  px         
-    49      0.362116  4 C  px                53     -0.248503  4 C  px         
-    11      0.154743  1 Na px                17     -0.096660  1 Na d  1       
-     7     -0.058002  1 Na px                21      0.046787  2 O  px         
-    35      0.046787  3 O  px                73      0.027646  5 C  d  1       
+    67     -1.018373  5 C  px                63      0.982751  5 C  px         
+    49      0.358323  4 C  px                53     -0.242032  4 C  px         
+    11      0.154276  1 Na px                17     -0.094167  1 Na d  1       
+     7     -0.058535  1 Na px                21      0.047139  2 O  px         
+    35      0.047139  3 O  px                73      0.027693  5 C  d  1       
 
- Vector   40  Occ=0.000000D+00  E= 5.556983D-01  Symmetry=b2
-              MO Center= -2.5D-16, -4.4D-14, -1.5D+00, r^2= 4.1D+00
+ Vector   40  Occ=0.000000D+00  E= 5.557039D-01  Symmetry=b2
+              MO Center=  1.4D-16, -5.2D-14, -1.5D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.252376  1 Na d -1              54     -0.925655  4 C  py         
-     8      0.543546  1 Na py                27     -0.451251  2 O  pz         
-    41      0.451251  3 O  pz                23     -0.241216  2 O  pz         
-    37      0.241216  3 O  pz                76      0.203389  6 H  s          
-    78     -0.203389  7 H  s                 68      0.152976  5 C  py         
+    15      1.252043  1 Na d -1              54     -0.928637  4 C  py         
+     8      0.543825  1 Na py                27     -0.452140  2 O  pz         
+    41      0.452140  3 O  pz                23     -0.241661  2 O  pz         
+    37      0.241661  3 O  pz                76      0.205180  6 H  s          
+    78     -0.205180  7 H  s                 68      0.155897  5 C  py         
 
- Vector   41  Occ=0.000000D+00  E= 5.752346D-01  Symmetry=a1
-              MO Center= -4.0D-16,  5.1D-14,  7.6D-01, r^2= 6.2D+00
+ Vector   41  Occ=0.000000D+00  E= 5.751259D-01  Symmetry=a1
+              MO Center= -7.4D-17,  5.3D-14,  7.5D-01, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.526186  5 C  pz                55      0.997443  4 C  pz         
-     9      0.981207  1 Na pz                 6      0.857807  1 Na s          
-    16      0.840559  1 Na d  0              52      0.786839  4 C  s          
-    65     -0.663059  5 C  pz                66     -0.492508  5 C  s          
-    48     -0.351159  4 C  s                 18     -0.321028  1 Na d  2       
+    69      1.520874  5 C  pz                55      0.997106  4 C  pz         
+     9      0.984254  1 Na pz                 6      0.859830  1 Na s          
+    16      0.841534  1 Na d  0              52      0.780221  4 C  s          
+    65     -0.662230  5 C  pz                66     -0.488497  5 C  s          
+    48     -0.351891  4 C  s                 18     -0.321597  1 Na d  2       
 
- Vector   42  Occ=0.000000D+00  E= 5.900825D-01  Symmetry=a1
-              MO Center= -6.2D-16,  1.4D-14, -3.7D-02, r^2= 4.7D+00
+ Vector   42  Occ=0.000000D+00  E= 5.902276D-01  Symmetry=a1
+              MO Center= -2.5D-16,  1.3D-14, -3.5D-02, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.873246  1 Na d  0               9      0.763443  1 Na pz         
-    69     -0.670300  5 C  pz                52     -0.656884  4 C  s          
-     6      0.607546  1 Na s                 51      0.585057  4 C  pz         
-    65      0.546000  5 C  pz                48     -0.299307  4 C  s          
-    27      0.289433  2 O  pz                41      0.289433  3 O  pz         
+    16      0.874555  1 Na d  0               9      0.766424  1 Na pz         
+    69     -0.667504  5 C  pz                52     -0.658489  4 C  s          
+     6      0.608848  1 Na s                 51      0.585299  4 C  pz         
+    65      0.546218  5 C  pz                48     -0.296115  4 C  s          
+    27      0.289229  2 O  pz                41      0.289229  3 O  pz         
 
- Vector   43  Occ=0.000000D+00  E= 6.402316D-01  Symmetry=b2
-              MO Center= -3.5D-16,  1.3D-14,  6.0D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.407026D-01  Symmetry=b2
+              MO Center= -2.3D-16,  1.4D-14,  6.1D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.232039  4 C  py                50     -1.047332  4 C  py         
-    24      0.439497  2 O  s                 38     -0.439497  3 O  s          
-    22     -0.248964  2 O  py                36     -0.248964  3 O  py         
-    68      0.238468  5 C  py                76      0.209823  6 H  s          
-    78     -0.209823  7 H  s                 57     -0.130008  4 C  d -1       
+    54      1.238444  4 C  py                50     -1.046980  4 C  py         
+    24      0.442228  2 O  s                 38     -0.442228  3 O  s          
+    22     -0.248831  2 O  py                36     -0.248831  3 O  py         
+    68      0.235209  5 C  py                76      0.207918  6 H  s          
+    78     -0.207918  7 H  s                 57     -0.129806  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.667438D-01  Symmetry=b1
-              MO Center= -4.9D-16, -8.6D-16,  7.8D-01, r^2= 3.3D+00
+ Vector   44  Occ=0.000000D+00  E= 6.677145D-01  Symmetry=b1
+              MO Center= -3.4D-16, -7.8D-16,  7.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.676362  4 C  px                49     -0.916426  4 C  px         
-    67     -0.912283  5 C  px                17      0.395987  1 Na d  1       
-    63      0.378802  5 C  px                 7     -0.205176  1 Na px         
-    25     -0.201475  2 O  px                39     -0.201475  3 O  px         
-    28     -0.051943  2 O  d -2              42      0.051943  3 O  d -2       
+    53      1.677624  4 C  px                49     -0.917847  4 C  px         
+    67     -0.908355  5 C  px                17      0.395421  1 Na d  1       
+    63      0.374990  5 C  px                 7     -0.205324  1 Na px         
+    25     -0.201233  2 O  px                39     -0.201233  3 O  px         
+    28     -0.051963  2 O  d -2              42      0.051963  3 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 6.878641D-01  Symmetry=a1
-              MO Center=  3.9D-16, -2.5D-14,  1.3D+00, r^2= 3.3D+00
+ Vector   45  Occ=0.000000D+00  E= 6.884226D-01  Symmetry=a1
+              MO Center=  1.1D-16, -2.4D-14,  1.3D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.307361  4 C  s                 66      1.051327  5 C  s          
-    48     -0.929823  4 C  s                 62     -0.934254  5 C  s          
-    75     -0.433744  6 H  s                 77     -0.433744  7 H  s          
-    16     -0.328839  1 Na d  0              65      0.311835  5 C  pz         
-    10     -0.252285  1 Na s                 13     -0.234887  1 Na pz         
+    52      1.300716  4 C  s                 66      1.057732  5 C  s          
+    62     -0.934623  5 C  s                 48     -0.929154  4 C  s          
+    75     -0.433600  6 H  s                 77     -0.433600  7 H  s          
+    16     -0.328520  1 Na d  0              65      0.313977  5 C  pz         
+    10     -0.252031  1 Na s                 13     -0.234580  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.319552D-01  Symmetry=b2
-              MO Center=  3.8D-17,  6.3D-15,  2.1D+00, r^2= 2.9D+00
+ Vector   46  Occ=0.000000D+00  E= 8.323806D-01  Symmetry=b2
+              MO Center= -4.2D-18,  5.1D-15,  2.1D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.600356  5 C  py                54     -2.510386  4 C  py         
-    76      2.004415  6 H  s                 78     -2.004415  7 H  s          
-    64     -1.160730  5 C  py                24     -1.089349  2 O  s          
-    38      1.089349  3 O  s                 27     -0.398336  2 O  pz         
-    41      0.398336  3 O  pz                26     -0.309266  2 O  py         
+    68      3.599360  5 C  py                54     -2.505283  4 C  py         
+    76      2.004369  6 H  s                 78     -2.004369  7 H  s          
+    64     -1.161160  5 C  py                24     -1.086903  2 O  s          
+    38      1.086903  3 O  s                 27     -0.397441  2 O  pz         
+    41      0.397441  3 O  pz                26     -0.309101  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 9.112874D-01  Symmetry=a1
-              MO Center=  2.0D-16,  6.4D-14,  1.1D+00, r^2= 4.7D+00
+ Vector   47  Occ=0.000000D+00  E= 9.117838D-01  Symmetry=a1
+              MO Center=  1.8D-16,  5.5D-14,  1.1D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.100005  4 C  s                 55     -1.702913  4 C  pz         
-    66      1.409731  5 C  s                  9     -1.249491  1 Na pz         
-     6     -1.124464  1 Na s                 48     -1.129000  4 C  s          
-    76     -0.942008  6 H  s                 78     -0.942008  7 H  s          
-    24     -0.803822  2 O  s                 38     -0.803822  3 O  s          
+    52      3.077580  4 C  s                 55     -1.685838  4 C  pz         
+    66      1.423947  5 C  s                  9     -1.240612  1 Na pz         
+    48     -1.124949  4 C  s                  6     -1.116623  1 Na s          
+    76     -0.949493  6 H  s                 78     -0.949493  7 H  s          
+    24     -0.796202  2 O  s                 38     -0.796202  3 O  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.219601D-01  Symmetry=a1
-              MO Center=  6.3D-18, -2.6D-13,  5.3D-01, r^2= 5.3D+00
+ Vector   48  Occ=0.000000D+00  E= 9.221637D-01  Symmetry=a1
+              MO Center=  1.9D-17, -2.7D-13,  5.2D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.874828  4 C  pz                69      1.625552  5 C  pz         
-     9      1.429649  1 Na pz                 6      1.413332  1 Na s          
-    66     -1.391769  5 C  s                 16      0.871490  1 Na d  0       
-    76     -0.729079  6 H  s                 78     -0.729079  7 H  s          
-    51     -0.714123  4 C  pz                62     -0.534981  5 C  s          
+    55      3.882378  4 C  pz                69      1.623068  5 C  pz         
+     9      1.433814  1 Na pz                 6      1.416999  1 Na s          
+    66     -1.402183  5 C  s                 16      0.873338  1 Na d  0       
+    76     -0.724239  6 H  s                 78     -0.724239  7 H  s          
+    51     -0.715317  4 C  pz                62     -0.531944  5 C  s          
 
- Vector   49  Occ=0.000000D+00  E= 9.479886D-01  Symmetry=b2
-              MO Center= -1.7D-16,  9.3D-13,  6.3D-01, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.483072D-01  Symmetry=b2
+              MO Center=  2.3D-15,  6.3D-13,  6.3D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.857900  4 C  py                26      0.944919  2 O  py         
-    40      0.944919  3 O  py                24      0.810164  2 O  s          
-    38     -0.810164  3 O  s                 68     -0.813986  5 C  py         
-    75     -0.520158  6 H  s                 77      0.520158  7 H  s          
-    27      0.508478  2 O  pz                41     -0.508478  3 O  pz         
+    54      1.857044  4 C  py                26      0.945590  2 O  py         
+    40      0.945590  3 O  py                68     -0.814058  5 C  py         
+    24      0.809455  2 O  s                 38     -0.809455  3 O  s          
+    75     -0.519411  6 H  s                 77      0.519411  7 H  s          
+    27      0.508970  2 O  pz                41     -0.508970  3 O  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.606653D-01  Symmetry=a1
-              MO Center=  2.9D-17, -6.8D-13,  4.4D-01, r^2= 4.3D+00
+ Vector   50  Occ=0.000000D+00  E= 9.610945D-01  Symmetry=a1
+              MO Center=  3.5D-17, -3.6D-13,  4.3D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.711301  4 C  s                 66     -1.957707  5 C  s          
-    55     -1.280266  4 C  pz                26     -1.192983  2 O  py         
-    40      1.192983  3 O  py                62      1.094131  5 C  s          
-    24     -0.991576  2 O  s                 38     -0.991576  3 O  s          
-     9     -0.692793  1 Na pz                76      0.564157  6 H  s          
+    52      3.727296  4 C  s                 66     -1.943942  5 C  s          
+    55     -1.296779  4 C  pz                26     -1.195026  2 O  py         
+    40      1.195026  3 O  py                62      1.090834  5 C  s          
+    24     -0.996066  2 O  s                 38     -0.996066  3 O  s          
+     9     -0.702369  1 Na pz                76      0.558942  6 H  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.860350D-01  Symmetry=a2
-              MO Center=  1.3D-16, -2.1D-14, -2.4D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.862512D-01  Symmetry=a2
+              MO Center= -2.1D-15, -1.1D-15, -2.4D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.810800  2 O  px                39     -0.810800  3 O  px         
-    21     -0.676421  2 O  px                35      0.676421  3 O  px         
-    14      0.240115  1 Na d -2              70     -0.052545  5 C  d -2       
-    28     -0.031174  2 O  d -2              42     -0.031174  3 O  d -2       
-    31     -0.026620  2 O  d  1              45      0.026620  3 O  d  1       
+    25      0.810768  2 O  px                39     -0.810768  3 O  px         
+    21     -0.676437  2 O  px                35      0.676437  3 O  px         
+    14      0.240252  1 Na d -2              70     -0.052536  5 C  d -2       
+    28     -0.031233  2 O  d -2              42     -0.031233  3 O  d -2       
+    31     -0.026541  2 O  d  1              45      0.026541  3 O  d  1       
 
- Vector   52  Occ=0.000000D+00  E= 1.080660D+00  Symmetry=a1
-              MO Center= -3.9D-17, -1.8D-14,  1.1D+00, r^2= 4.1D+00
+ Vector   52  Occ=0.000000D+00  E= 1.081018D+00  Symmetry=a1
+              MO Center= -7.4D-18, -4.5D-14,  1.1D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.152135  5 C  s                 55     -4.683590  4 C  pz         
-    52     -2.585046  4 C  s                 69     -1.813957  5 C  pz         
-    62     -1.456105  5 C  s                 48      0.999078  4 C  s          
-     9     -0.958214  1 Na pz                 6     -0.949492  1 Na s          
-    26     -0.831595  2 O  py                40      0.831595  3 O  py         
+    66      6.152237  5 C  s                 55     -4.679222  4 C  pz         
+    52     -2.593938  4 C  s                 69     -1.816098  5 C  pz         
+    62     -1.456350  5 C  s                 48      1.000954  4 C  s          
+     9     -0.956218  1 Na pz                 6     -0.947987  1 Na s          
+    26     -0.830216  2 O  py                40      0.830216  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.081763D+00  Symmetry=b2
-              MO Center=  1.2D-16, -2.6D-14,  9.3D-01, r^2= 3.7D+00
+ Vector   53  Occ=0.000000D+00  E= 1.082527D+00  Symmetry=b2
+              MO Center=  2.9D-18,  2.9D-15,  9.3D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.442545  4 C  py                68     -1.777918  5 C  py         
-    24      0.920103  2 O  s                 38     -0.920103  3 O  s          
-    75     -0.628330  6 H  s                 77      0.628330  7 H  s          
-    26     -0.443540  2 O  py                40     -0.443540  3 O  py         
-    22      0.397046  2 O  py                36      0.397046  3 O  py         
+    54      2.447985  4 C  py                68     -1.783598  5 C  py         
+    24      0.922283  2 O  s                 38     -0.922283  3 O  s          
+    75     -0.628866  6 H  s                 77      0.628866  7 H  s          
+    26     -0.441808  2 O  py                40     -0.441808  3 O  py         
+    22      0.396688  2 O  py                36      0.396688  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.112263D+00  Symmetry=b1
-              MO Center= -4.1D-17,  2.3D-14, -3.9D-02, r^2= 3.1D+00
+ Vector   54  Occ=0.000000D+00  E= 1.112424D+00  Symmetry=b1
+              MO Center= -6.5D-17,  1.4D-15, -3.8D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.070160  2 O  px                39      1.070160  3 O  px         
-    53     -0.794783  4 C  px                21     -0.661942  2 O  px         
-    35     -0.661942  3 O  px                17      0.274089  1 Na d  1       
-     7     -0.228600  1 Na px                67      0.130163  5 C  px         
-    49      0.099488  4 C  px                28     -0.067384  2 O  d -2       
+    25      1.070118  2 O  px                39      1.070118  3 O  px         
+    53     -0.795346  4 C  px                21     -0.661907  2 O  px         
+    35     -0.661907  3 O  px                17      0.273925  1 Na d  1       
+     7     -0.228636  1 Na px                67      0.130122  5 C  px         
+    49      0.100045  4 C  px                28     -0.067494  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.175612D+00  Symmetry=a1
-              MO Center=  3.4D-17, -4.0D-15,  1.1D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.175987D+00  Symmetry=a1
+              MO Center=  1.7D-17, -5.0D-15,  1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.341144  4 C  s                 27     -1.301205  2 O  pz         
-    41     -1.301205  3 O  pz                66     -1.248493  5 C  s          
-     6     -0.742319  1 Na s                  9     -0.621537  1 Na pz         
-    23      0.592312  2 O  pz                37      0.592312  3 O  pz         
-    24     -0.552210  2 O  s                 38     -0.552210  3 O  s          
+    52      2.344287  4 C  s                 27     -1.301315  2 O  pz         
+    41     -1.301315  3 O  pz                66     -1.253168  5 C  s          
+     6     -0.742915  1 Na s                  9     -0.621945  1 Na pz         
+    23      0.592405  2 O  pz                37      0.592405  3 O  pz         
+    24     -0.550861  2 O  s                 38     -0.550861  3 O  s          
 
- Vector   56  Occ=0.000000D+00  E= 1.330735D+00  Symmetry=b2
-              MO Center= -2.9D-17, -1.4D-15, -1.5D-01, r^2= 3.9D+00
+ Vector   56  Occ=0.000000D+00  E= 1.330998D+00  Symmetry=b2
+              MO Center= -1.7D-17,  1.4D-15, -1.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.510754  2 O  pz                41     -1.510754  3 O  pz         
-    54      1.372613  4 C  py                 8     -0.837088  1 Na py         
-    15     -0.738102  1 Na d -1              23     -0.654176  2 O  pz         
-    37      0.654176  3 O  pz                68      0.501523  5 C  py         
-    24      0.465960  2 O  s                 38     -0.465960  3 O  s          
+    27      1.510024  2 O  pz                41     -1.510024  3 O  pz         
+    54      1.369130  4 C  py                 8     -0.837074  1 Na py         
+    15     -0.737867  1 Na d -1              23     -0.654218  2 O  pz         
+    37      0.654218  3 O  pz                68      0.504164  5 C  py         
+    24      0.463980  2 O  s                 38     -0.463980  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.377726D+00  Symmetry=b1
-              MO Center=  3.2D-17,  7.4D-14,  9.7D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.378161D+00  Symmetry=b1
+              MO Center=  3.2D-17,  7.6D-14,  9.7D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.606690  4 C  d  1              73     -0.541303  5 C  d  1       
-    53      0.295790  4 C  px                28      0.221149  2 O  d -2       
-    42     -0.221149  3 O  d -2              17      0.153033  1 Na d  1       
-    63      0.120259  5 C  px                49     -0.106973  4 C  px         
-    25     -0.094597  2 O  px                39     -0.094597  3 O  px         
+    59      0.606543  4 C  d  1              73     -0.541428  5 C  d  1       
+    53      0.295646  4 C  px                28      0.221130  2 O  d -2       
+    42     -0.221130  3 O  d -2              17      0.153123  1 Na d  1       
+    63      0.120316  5 C  px                49     -0.106942  4 C  px         
+    25     -0.094196  2 O  px                39     -0.094196  3 O  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.440270D+00  Symmetry=a2
-              MO Center=  2.8D-16, -1.7D-14,  4.0D-01, r^2= 1.6D+00
+ Vector   58  Occ=0.000000D+00  E= 1.440587D+00  Symmetry=a2
+              MO Center=  9.3D-17, -1.7D-14,  4.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.595347  4 C  d -2              28     -0.289696  2 O  d -2       
-    42     -0.289696  3 O  d -2              70      0.278409  5 C  d -2       
-    31      0.252172  2 O  d  1              45     -0.252172  3 O  d  1       
-    25      0.150565  2 O  px                39     -0.150565  3 O  px         
-    14      0.099182  1 Na d -2              21      0.043787  2 O  px         
+    56      0.595224  4 C  d -2              28     -0.289800  2 O  d -2       
+    42     -0.289800  3 O  d -2              70      0.278550  5 C  d -2       
+    31      0.252156  2 O  d  1              45     -0.252156  3 O  d  1       
+    25      0.150363  2 O  px                39     -0.150363  3 O  px         
+    14      0.099128  1 Na d -2              21      0.043813  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.650503D+00  Symmetry=a2
-              MO Center= -1.2D-17,  5.6D-15,  1.9D+00, r^2= 1.0D+00
+ Vector   59  Occ=0.000000D+00  E= 1.650867D+00  Symmetry=a2
+              MO Center=  4.2D-17,  5.9D-15,  1.9D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.954093  5 C  d -2              28      0.141428  2 O  d -2       
-    42      0.141428  3 O  d -2              56     -0.114236  4 C  d -2       
-    31     -0.100888  2 O  d  1              45      0.100888  3 O  d  1       
-    21     -0.057858  2 O  px                35      0.057858  3 O  px         
-    25      0.039143  2 O  px                39     -0.039143  3 O  px         
+    70      0.954044  5 C  d -2              28      0.141561  2 O  d -2       
+    42      0.141561  3 O  d -2              56     -0.114259  4 C  d -2       
+    31     -0.100900  2 O  d  1              45      0.100900  3 O  d  1       
+    21     -0.057880  2 O  px                35      0.057880  3 O  px         
+    25      0.039197  2 O  px                39     -0.039197  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.712138D+00  Symmetry=a1
-              MO Center= -1.7D-17, -5.7D-15, -1.1D-01, r^2= 3.1D+00
+ Vector   60  Occ=0.000000D+00  E= 1.712540D+00  Symmetry=a1
+              MO Center=  1.1D-16, -3.5D-14, -1.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.394575  2 O  s                 38      2.394575  3 O  s          
-    55      1.613374  4 C  pz                20     -1.101027  2 O  s          
-    34     -1.101027  3 O  s                  9     -0.974483  1 Na pz         
-     6     -0.959291  1 Na s                 26      0.841562  2 O  py         
-    40     -0.841562  3 O  py                66     -0.757498  5 C  s          
+    24      2.396204  2 O  s                 38      2.396204  3 O  s          
+    55      1.609329  4 C  pz                20     -1.102237  2 O  s          
+    34     -1.102237  3 O  s                  9     -0.974386  1 Na pz         
+     6     -0.959302  1 Na s                 26      0.842316  2 O  py         
+    40     -0.842316  3 O  py                66     -0.752859  5 C  s          
 
- Vector   61  Occ=0.000000D+00  E= 1.767227D+00  Symmetry=a1
-              MO Center= -2.7D-17,  8.8D-14,  6.2D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.768007D+00  Symmetry=a1
+              MO Center= -3.7D-17,  8.5D-14,  6.2D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.636601  4 C  s                 66     -1.142331  5 C  s          
-    24     -1.040686  2 O  s                 38     -1.040686  3 O  s          
-    55      0.773206  4 C  pz                48     -0.607889  4 C  s          
-    20      0.509808  2 O  s                 34      0.509808  3 O  s          
-    27     -0.422563  2 O  pz                41     -0.422563  3 O  pz         
+    52      2.638460  4 C  s                 66     -1.146356  5 C  s          
+    24     -1.033935  2 O  s                 38     -1.033935  3 O  s          
+    55      0.779390  4 C  pz                48     -0.610158  4 C  s          
+    20      0.506705  2 O  s                 34      0.506705  3 O  s          
+    27     -0.424217  2 O  pz                41     -0.424217  3 O  pz         
 
- Vector   62  Occ=0.000000D+00  E= 1.829510D+00  Symmetry=b2
-              MO Center=  6.9D-17,  2.5D-13,  1.3D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.829778D+00  Symmetry=b2
+              MO Center=  5.9D-17,  2.4D-13,  1.3D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      0.600486  5 C  py                30      0.562112  2 O  d  0       
-    44     -0.562112  3 O  d  0              57     -0.462367  4 C  d -1       
-    15      0.283936  1 Na d -1              22      0.280023  2 O  py         
-    36      0.280023  3 O  py                 8      0.270941  1 Na py         
-    50      0.215180  4 C  py                75      0.212466  6 H  s          
+    68      0.603361  5 C  py                30      0.562028  2 O  d  0       
+    44     -0.562028  3 O  d  0              57     -0.462282  4 C  d -1       
+    15      0.283065  1 Na d -1              22      0.280182  2 O  py         
+    36      0.280182  3 O  py                 8      0.270212  1 Na py         
+    50      0.215153  4 C  py                75      0.212977  6 H  s          
 
- Vector   63  Occ=0.000000D+00  E= 1.857611D+00  Symmetry=a2
-              MO Center=  7.8D-16,  5.1D-12, -6.3D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.857939D+00  Symmetry=a2
+              MO Center=  8.3D-16,  5.0D-12, -6.3D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.550863  2 O  d  1              45     -0.550863  3 O  d  1       
-    28      0.450092  2 O  d -2              42      0.450092  3 O  d -2       
-    14      0.136719  1 Na d -2              25      0.092138  2 O  px         
-    39     -0.092138  3 O  px                21     -0.056983  2 O  px         
-    35      0.056983  3 O  px         
+    31      0.550960  2 O  d  1              45     -0.550960  3 O  d  1       
+    28      0.449969  2 O  d -2              42      0.449969  3 O  d -2       
+    14      0.136754  1 Na d -2              25      0.092078  2 O  px         
+    39     -0.092078  3 O  px                21     -0.056948  2 O  px         
+    35      0.056948  3 O  px         
 
- Vector   64  Occ=0.000000D+00  E= 1.865810D+00  Symmetry=b1
-              MO Center=  1.1D-16, -5.1D-12,  2.7D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.866222D+00  Symmetry=b1
+              MO Center= -1.5D-17, -5.0D-12,  2.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.594968  2 O  d  1              45      0.594968  3 O  d  1       
-    73      0.436099  5 C  d  1              28      0.242224  2 O  d -2       
-    42     -0.242224  3 O  d -2              17      0.221513  1 Na d  1       
-    59      0.158175  4 C  d  1               7     -0.149564  1 Na px         
-    67      0.134478  5 C  px                25      0.127752  2 O  px         
+    31      0.595243  2 O  d  1              45      0.595243  3 O  d  1       
+    73      0.435560  5 C  d  1              28      0.242071  2 O  d -2       
+    42     -0.242071  3 O  d -2              17      0.221531  1 Na d  1       
+    59      0.158123  4 C  d  1               7     -0.149649  1 Na px         
+    67      0.134328  5 C  px                25      0.127521  2 O  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.895363D+00  Symmetry=b2
-              MO Center= -8.0D-16,  3.0D-14,  3.6D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.895651D+00  Symmetry=b2
+              MO Center= -8.5D-16,  3.6D-14,  3.5D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.240771  4 C  py                24      3.159874  2 O  s          
-    38     -3.159874  3 O  s                 68     -1.467209  5 C  py         
-    20     -1.132116  2 O  s                 34      1.132116  3 O  s          
-    26      0.729521  2 O  py                40      0.729521  3 O  py         
-    76     -0.506360  6 H  s                 78      0.506360  7 H  s          
+    54      3.236535  4 C  py                24      3.157000  2 O  s          
+    38     -3.157000  3 O  s                 68     -1.465130  5 C  py         
+    20     -1.131469  2 O  s                 34      1.131469  3 O  s          
+    26      0.729079  2 O  py                40      0.729079  3 O  py         
+    76     -0.505503  6 H  s                 78      0.505503  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.932416D+00  Symmetry=a1
-              MO Center=  1.1D-16, -6.7D-14,  3.8D-01, r^2= 2.3D+00
+ Vector   66  Occ=0.000000D+00  E= 1.932814D+00  Symmetry=a1
+              MO Center=  9.8D-17, -1.2D-13,  3.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.346630  4 C  pz                52     -2.022939  4 C  s          
-    24      1.165513  2 O  s                 38      1.165513  3 O  s          
-    66     -0.903749  5 C  s                  9      0.748425  1 Na pz         
-     6      0.732728  1 Na s                 26      0.585007  2 O  py         
-    40     -0.585007  3 O  py                30     -0.497107  2 O  d  0       
+    55      2.348370  4 C  pz                52     -2.020793  4 C  s          
+    24      1.165987  2 O  s                 38      1.165987  3 O  s          
+    66     -0.904713  5 C  s                  9      0.747792  1 Na pz         
+     6      0.732169  1 Na s                 26      0.585304  2 O  py         
+    40     -0.585304  3 O  py                30     -0.497000  2 O  d  0       
 
- Vector   67  Occ=0.000000D+00  E= 1.988927D+00  Symmetry=b2
-              MO Center=  1.4D-17, -8.8D-14,  3.4D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 1.989183D+00  Symmetry=b2
+              MO Center=  1.8D-17, -1.4D-14,  3.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.457175  4 C  py                24      1.565400  2 O  s          
-    38     -1.565400  3 O  s                 68     -0.992084  5 C  py         
-    27      0.640873  2 O  pz                41     -0.640873  3 O  pz         
-    32      0.462162  2 O  d  2              46     -0.462162  3 O  d  2       
-    71      0.423590  5 C  d -1              57     -0.418617  4 C  d -1       
+    54      2.462491  4 C  py                24      1.569975  2 O  s          
+    38     -1.569975  3 O  s                 68     -0.994831  5 C  py         
+    27      0.641295  2 O  pz                41     -0.641295  3 O  pz         
+    32      0.461923  2 O  d  2              46     -0.461923  3 O  d  2       
+    71      0.424322  5 C  d -1              57     -0.418769  4 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.038058D+00  Symmetry=a1
-              MO Center=  8.0D-17, -1.6D-13,  1.3D+00, r^2= 2.3D+00
+ Vector   68  Occ=0.000000D+00  E= 2.038612D+00  Symmetry=a1
+              MO Center=  8.2D-17, -1.5D-13,  1.3D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.718002  5 C  s                 55     -1.135131  4 C  pz         
-    74     -0.771676  5 C  d  2              24     -0.619454  2 O  s          
-    38     -0.619454  3 O  s                 69     -0.507093  5 C  pz         
-    62     -0.443094  5 C  s                 75     -0.439319  6 H  s          
-    77     -0.439319  7 H  s                 60     -0.330414  4 C  d  2       
+    66      1.719906  5 C  s                 55     -1.137584  4 C  pz         
+    74     -0.771082  5 C  d  2              24     -0.620396  2 O  s          
+    38     -0.620396  3 O  s                 69     -0.509356  5 C  pz         
+    62     -0.443296  5 C  s                 75     -0.439024  6 H  s          
+    77     -0.439024  7 H  s                 60     -0.330931  4 C  d  2       
 
- Vector   69  Occ=0.000000D+00  E= 2.069508D+00  Symmetry=b1
-              MO Center=  1.6D-17, -2.5D-14,  7.8D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.069955D+00  Symmetry=b1
+              MO Center=  3.1D-17, -2.6D-14,  7.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.671178  5 C  d  1              53     -0.595681  4 C  px         
-    31     -0.423308  2 O  d  1              45     -0.423308  3 O  d  1       
-    28      0.393337  2 O  d -2              42     -0.393337  3 O  d -2       
-    25      0.311263  2 O  px                39      0.311263  3 O  px         
-    67      0.273105  5 C  px                49     -0.237642  4 C  px         
+    73      0.671275  5 C  d  1              53     -0.596314  4 C  px         
+    31     -0.422912  2 O  d  1              45     -0.422912  3 O  d  1       
+    28      0.393775  2 O  d -2              42     -0.393775  3 O  d -2       
+    25      0.311589  2 O  px                39      0.311589  3 O  px         
+    67      0.273289  5 C  px                49     -0.237541  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.110053D+00  Symmetry=b2
-              MO Center= -3.8D-17,  2.5D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.110098D+00  Symmetry=b2
+              MO Center= -4.8D-17,  2.1D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.117895  4 C  py                24      1.590280  2 O  s          
-    38     -1.590280  3 O  s                 68     -1.366114  5 C  py         
-    71     -0.762904  5 C  d -1              75     -0.645411  6 H  s          
-    77      0.645411  7 H  s                 20     -0.511133  2 O  s          
-    34      0.511133  3 O  s                 27      0.464870  2 O  pz         
+    54      2.120537  4 C  py                24      1.591779  2 O  s          
+    38     -1.591779  3 O  s                 68     -1.368553  5 C  py         
+    71     -0.762657  5 C  d -1              75     -0.645397  6 H  s          
+    77      0.645397  7 H  s                 20     -0.511308  2 O  s          
+    34      0.511308  3 O  s                 27      0.465235  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.193006D+00  Symmetry=a1
-              MO Center=  4.7D-17, -5.4D-14,  1.2D+00, r^2= 2.0D+00
+ Vector   71  Occ=0.000000D+00  E= 2.193685D+00  Symmetry=a1
+              MO Center=  6.3D-17, -4.3D-14,  1.2D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.381737  4 C  pz                66     -0.771314  5 C  s          
-    69      0.771096  5 C  pz                72     -0.583976  5 C  d  0       
-    74     -0.584692  5 C  d  2              24      0.574481  2 O  s          
-    38      0.574481  3 O  s                 60      0.507245  4 C  d  2       
-    48      0.379217  4 C  s                 52     -0.378672  4 C  s          
+    55      1.379115  4 C  pz                66     -0.768878  5 C  s          
+    69      0.769307  5 C  pz                72     -0.584245  5 C  d  0       
+    74     -0.585448  5 C  d  2              24      0.574083  2 O  s          
+    38      0.574083  3 O  s                 60      0.506586  4 C  d  2       
+    48      0.380136  4 C  s                 52     -0.380416  4 C  s          
 
- Vector   72  Occ=0.000000D+00  E= 2.453430D+00  Symmetry=a1
-              MO Center=  3.0D-16, -2.3D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.453857D+00  Symmetry=a1
+              MO Center=  3.0D-16, -5.3D-15,  1.1D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      2.988152  5 C  s                 52     -2.567773  4 C  s          
-    55     -2.124808  4 C  pz                69     -1.439687  5 C  pz         
-    72      0.850246  5 C  d  0              60      0.633558  4 C  d  2       
-    58     -0.528360  4 C  d  0              48      0.468715  4 C  s          
-    51     -0.401588  4 C  pz                65     -0.351969  5 C  pz         
+    66      2.989885  5 C  s                 52     -2.569729  4 C  s          
+    55     -2.125243  4 C  pz                69     -1.440060  5 C  pz         
+    72      0.849980  5 C  d  0              60      0.633549  4 C  d  2       
+    58     -0.528568  4 C  d  0              48      0.469283  4 C  s          
+    51     -0.402005  4 C  pz                65     -0.352406  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.491995D+00  Symmetry=b1
-              MO Center= -1.9D-16, -3.6D-14,  4.7D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.492316D+00  Symmetry=b1
+              MO Center= -1.8D-16, -3.4D-14,  4.7D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.889319  4 C  d  1              28     -0.596524  2 O  d -2       
-    42      0.596524  3 O  d -2              73      0.426149  5 C  d  1       
-    25     -0.296704  2 O  px                39     -0.296704  3 O  px         
-    53      0.219569  4 C  px                49      0.193656  4 C  px         
-    17     -0.075494  1 Na d  1               7      0.068553  1 Na px         
+    59      0.889439  4 C  d  1              28     -0.596223  2 O  d -2       
+    42      0.596223  3 O  d -2              73      0.426558  5 C  d  1       
+    25     -0.296509  2 O  px                39     -0.296509  3 O  px         
+    53      0.219297  4 C  px                49      0.193270  4 C  px         
+    17     -0.075441  1 Na d  1               7      0.068540  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.663293D+00  Symmetry=a2
-              MO Center=  5.5D-17, -3.1D-15,  3.1D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.663551D+00  Symmetry=a2
+              MO Center=  4.7D-17, -4.2D-15,  3.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.037866  4 C  d -2              28      0.548598  2 O  d -2       
-    42      0.548598  3 O  d -2              31     -0.421334  2 O  d  1       
-    45      0.421334  3 O  d  1              25      0.252962  2 O  px         
-    39     -0.252962  3 O  px                70     -0.107494  5 C  d -2       
+    56      1.037803  4 C  d -2              28      0.548551  2 O  d -2       
+    42      0.548551  3 O  d -2              31     -0.421154  2 O  d  1       
+    45      0.421154  3 O  d  1              25      0.252937  2 O  px         
+    39     -0.252937  3 O  px                70     -0.107579  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.808224D+00  Symmetry=b2
-              MO Center= -4.0D-17,  9.9D-14,  5.3D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.808363D+00  Symmetry=b2
+              MO Center= -1.7D-17,  8.4D-14,  5.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.284716  2 O  s                 38     -2.284716  3 O  s          
-    54      2.142872  4 C  py                27      0.925213  2 O  pz         
-    41     -0.925213  3 O  pz                50      0.856405  4 C  py         
-    20     -0.833577  2 O  s                 34      0.833577  3 O  s          
-    26      0.817621  2 O  py                40      0.817621  3 O  py         
+    24      2.285925  2 O  s                 38     -2.285925  3 O  s          
+    54      2.144845  4 C  py                27      0.925551  2 O  pz         
+    41     -0.925551  3 O  pz                50      0.856653  4 C  py         
+    20     -0.833802  2 O  s                 34      0.833802  3 O  s          
+    26      0.818058  2 O  py                40      0.818058  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.942494D+00  Symmetry=a1
-              MO Center= -5.7D-18, -4.4D-13,  1.6D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.942848D+00  Symmetry=a1
+              MO Center= -1.4D-18, -3.3D-13,  1.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.676792  4 C  s                 24      2.498089  2 O  s          
-    38      2.498089  3 O  s                 55      1.836083  4 C  pz         
-    26      1.455802  2 O  py                40     -1.455802  3 O  py         
-    48     -1.344559  4 C  s                 32     -0.720432  2 O  d  2       
-    46     -0.720432  3 O  d  2              20     -0.709006  2 O  s          
+    52     -2.677628  4 C  s                 24      2.498104  2 O  s          
+    38      2.498104  3 O  s                 55      1.836395  4 C  pz         
+    26      1.455915  2 O  py                40     -1.455915  3 O  py         
+    48     -1.343411  4 C  s                 32     -0.720356  2 O  d  2       
+    46     -0.720356  3 O  d  2              20     -0.709267  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 2.999862D+00  Symmetry=b2
-              MO Center=  1.3D-17,  2.8D-13,  4.6D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 3.000013D+00  Symmetry=b2
+              MO Center=  5.5D-17,  1.6D-13,  4.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.888321  2 O  s                 38     -1.888321  3 O  s          
-    54      1.546039  4 C  py                57     -1.159368  4 C  d -1       
-    50      1.135207  4 C  py                26      0.923324  2 O  py         
-    40      0.923324  3 O  py                32     -0.616557  2 O  d  2       
-    46      0.616557  3 O  d  2              68     -0.584584  5 C  py         
+    24      1.886487  2 O  s                 38     -1.886487  3 O  s          
+    54      1.544433  4 C  py                57     -1.159527  4 C  d -1       
+    50      1.134453  4 C  py                26      0.922767  2 O  py         
+    40      0.922767  3 O  py                32     -0.616447  2 O  d  2       
+    46      0.616447  3 O  d  2              68     -0.584086  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.107133D+00  Symmetry=a1
-              MO Center= -2.9D-17,  3.4D-14,  3.4D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.107334D+00  Symmetry=a1
+              MO Center= -3.0D-17,  5.8D-14,  3.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.204895  4 C  s                 58     -0.982997  4 C  d  0       
-    60     -0.929610  4 C  d  2              24     -0.838546  2 O  s          
-    38     -0.838546  3 O  s                 29     -0.751066  2 O  d -1       
-    43      0.751066  3 O  d -1              27     -0.629779  2 O  pz         
-    41     -0.629779  3 O  pz                48      0.624831  4 C  s          
+    52      1.206235  4 C  s                 58     -0.982862  4 C  d  0       
+    60     -0.929744  4 C  d  2              24     -0.839139  2 O  s          
+    38     -0.839139  3 O  s                 29     -0.751010  2 O  d -1       
+    43      0.751010  3 O  d -1              27     -0.629734  2 O  pz         
+    41     -0.629734  3 O  pz                48      0.624072  4 C  s          
 
 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.843521D+01  Symmetry=a1
-              MO Center= -9.7D-24, -2.7D-21, -1.9D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.843506D+01  Symmetry=a1
+              MO Center= -9.7D-24, -6.1D-21, -1.9D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997727  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909480D+01  Symmetry=b2
-              MO Center= -2.0D-17,  8.7D-11, -1.9D-02, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909444D+01  Symmetry=b2
+              MO Center=  2.0D-17, -5.2D-11, -1.9D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703722  2 O  s                 33     -0.703722  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909472D+01  Symmetry=a1
-              MO Center= -2.6D-29, -8.7D-11, -1.9D-02, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909437D+01  Symmetry=a1
+              MO Center= -1.5D-29,  5.2D-11, -1.9D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703687  2 O  s                 33      0.703687  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027978D+01  Symmetry=a1
-              MO Center=  9.1D-21, -1.5D-17,  5.8D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027947D+01  Symmetry=a1
+              MO Center=  7.2D-20, -2.1D-17,  5.8D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995131  4 C  s                 48      0.036814  4 C  s          
+    47      0.995131  4 C  s                 48      0.036810  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.018330D+01  Symmetry=a1
-              MO Center=  6.0D-21,  7.7D-19,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.018296D+01  Symmetry=a1
+              MO Center=  4.8D-21, -1.3D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.995206  5 C  s                 62      0.033895  5 C  s          
+    61      0.995206  5 C  s                 62      0.033897  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.175785D+00  Symmetry=a1
-              MO Center=  1.1D-17,  6.4D-19, -1.9D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.175644D+00  Symmetry=a1
+              MO Center= -8.6D-18, -1.4D-18, -1.9D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026521  1 Na s                  1     -0.246100  1 Na s          
+     2      1.026521  1 Na s                  1     -0.246099  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.110957D+00  Symmetry=a1
-              MO Center= -5.6D-16, -4.2D-16, -1.8D+00, r^2= 4.2D-01
+ Vector    7  Occ=1.000000D+00  E=-1.110833D+00  Symmetry=a1
+              MO Center=  1.5D-16, -3.0D-16, -1.8D+00, r^2= 4.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.970503  1 Na pz                24      0.057597  2 O  s          
-    38      0.057597  3 O  s                 20      0.052878  2 O  s          
-    34      0.052878  3 O  s                 48      0.043735  4 C  s          
-    19     -0.025924  2 O  s                 33     -0.025924  3 O  s          
+     5      0.970686  1 Na pz                24      0.057412  2 O  s          
+    38      0.057412  3 O  s                 20      0.052638  2 O  s          
+    34      0.052638  3 O  s                 48      0.043516  4 C  s          
+    19     -0.025818  2 O  s                 33     -0.025818  3 O  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.108512D+00  Symmetry=b1
-              MO Center=  4.9D-16,  7.8D-17, -1.9D+00, r^2= 2.4D-01
+ Vector    8  Occ=1.000000D+00  E=-1.108349D+00  Symmetry=b1
+              MO Center= -1.5D-16,  2.9D-17, -1.9D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.995855  1 Na px         
+     3      0.995858  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.107534D+00  Symmetry=b2
-              MO Center= -2.3D-17,  1.6D-16, -1.9D+00, r^2= 2.5D-01
+ Vector    9  Occ=1.000000D+00  E=-1.107377D+00  Symmetry=b2
+              MO Center=  7.4D-18,  1.4D-16, -1.9D+00, r^2= 2.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.993683  1 Na py         
+     4      0.993686  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.023443D+00  Symmetry=a1
-              MO Center=  1.8D-17, -1.3D-14,  8.7D-02, r^2= 1.3D+00
+ Vector   10  Occ=1.000000D+00  E=-1.022941D+00  Symmetry=a1
+              MO Center=  2.9D-18,  2.4D-15,  8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.275323  2 O  s                 34      0.275323  3 O  s          
-    24      0.270283  2 O  s                 38      0.270283  3 O  s          
-    48      0.256594  4 C  s                  5     -0.219386  1 Na pz         
-    47     -0.133191  4 C  s                 19     -0.127798  2 O  s          
-    33     -0.127798  3 O  s                 22      0.098621  2 O  py         
+    20      0.275398  2 O  s                 34      0.275398  3 O  s          
+    24      0.270579  2 O  s                 38      0.270579  3 O  s          
+    48      0.256675  4 C  s                  5     -0.218561  1 Na pz         
+    47     -0.133155  4 C  s                 19     -0.127845  2 O  s          
+    33     -0.127845  3 O  s                 22      0.098598  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.327265D-01  Symmetry=b2
-              MO Center=  4.6D-17,  1.6D-14,  1.3D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.322954D-01  Symmetry=b2
+              MO Center=  2.1D-16, -2.0D-15,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.336556  2 O  s                 38     -0.336556  3 O  s          
-    20      0.329329  2 O  s                 34     -0.329329  3 O  s          
-    50     -0.258255  4 C  py                19     -0.151362  2 O  s          
-    33      0.151362  3 O  s                 22      0.077264  2 O  py         
-    36      0.077264  3 O  py                 4      0.061350  1 Na py         
+    24      0.336684  2 O  s                 38     -0.336684  3 O  s          
+    20      0.329355  2 O  s                 34     -0.329355  3 O  s          
+    50     -0.258154  4 C  py                19     -0.151376  2 O  s          
+    33      0.151376  3 O  s                 22      0.077221  2 O  py         
+    36      0.077221  3 O  py                 4      0.061333  1 Na py         
 
- Vector   12  Occ=1.000000D+00  E=-6.850419D-01  Symmetry=a1
-              MO Center= -1.4D-16, -2.2D-17,  1.7D+00, r^2= 1.4D+00
+ Vector   12  Occ=1.000000D+00  E=-6.846976D-01  Symmetry=a1
+              MO Center=  5.5D-17,  6.4D-16,  1.7D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.355852  5 C  s                 66      0.309020  5 C  s          
-    51      0.229645  4 C  pz                61     -0.182055  5 C  s          
-    48      0.142150  4 C  s                 75      0.125767  6 H  s          
-    77      0.125767  7 H  s                 24     -0.119983  2 O  s          
-    38     -0.119983  3 O  s                 52      0.109677  4 C  s          
+    62      0.355967  5 C  s                 66      0.308902  5 C  s          
+    51      0.229547  4 C  pz                61     -0.182078  5 C  s          
+    48      0.142218  4 C  s                 75      0.125838  6 H  s          
+    77      0.125838  7 H  s                 24     -0.119884  2 O  s          
+    38     -0.119884  3 O  s                 52      0.109708  4 C  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.051941D-01  Symmetry=a1
-              MO Center=  7.2D-17,  8.1D-16,  1.2D+00, r^2= 2.8D+00
+ Vector   13  Occ=1.000000D+00  E=-5.049436D-01  Symmetry=a1
+              MO Center= -1.4D-17,  8.4D-16,  1.2D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65     -0.287347  5 C  pz                48      0.270937  4 C  s          
-    52      0.237798  4 C  s                 24     -0.228677  2 O  s          
-    38     -0.228677  3 O  s                 22      0.147969  2 O  py         
-    36     -0.147969  3 O  py                20     -0.145620  2 O  s          
-    34     -0.145620  3 O  s                 75     -0.142096  6 H  s          
+    65     -0.287281  5 C  pz                48      0.271167  4 C  s          
+    52      0.236118  4 C  s                 24     -0.228558  2 O  s          
+    38     -0.228558  3 O  s                 22      0.148074  2 O  py         
+    36     -0.148074  3 O  py                20     -0.145583  2 O  s          
+    34     -0.145583  3 O  s                 75     -0.141951  6 H  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.409330D-01  Symmetry=b2
-              MO Center=  3.2D-16,  9.2D-14,  1.3D+00, r^2= 2.8D+00
+ Vector   14  Occ=1.000000D+00  E=-4.406741D-01  Symmetry=b2
+              MO Center=  4.2D-31, -3.4D-15,  1.3D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.347097  5 C  py                50      0.233640  4 C  py         
+    64      0.347069  5 C  py                50      0.233710  4 C  py         
     23     -0.179057  2 O  pz                37      0.179057  3 O  pz         
-    75     -0.179068  6 H  s                 77      0.179068  7 H  s          
-    24      0.176650  2 O  s                 38     -0.176650  3 O  s          
-    68      0.146120  5 C  py                22     -0.135284  2 O  py         
+    75     -0.179108  6 H  s                 77      0.179108  7 H  s          
+    24      0.176154  2 O  s                 38     -0.176154  3 O  s          
+    68      0.145778  5 C  py                22     -0.135386  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.342980D-01  Symmetry=a1
-              MO Center= -9.6D-16, -9.5D-14,  5.9D-01, r^2= 2.5D+00
+ Vector   15  Occ=1.000000D+00  E=-4.339418D-01  Symmetry=a1
+              MO Center= -2.6D-16,  5.8D-15,  5.9D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.350065  4 C  pz                22     -0.295420  2 O  py         
-    36      0.295420  3 O  py                65     -0.240028  5 C  pz         
-    24      0.197006  2 O  s                 38      0.197006  3 O  s          
-    26     -0.172958  2 O  py                40      0.172958  3 O  py         
-    69     -0.125808  5 C  pz                20      0.107662  2 O  s          
+    51      0.350275  4 C  pz                22     -0.295343  2 O  py         
+    36      0.295343  3 O  py                65     -0.240242  5 C  pz         
+    24      0.196734  2 O  s                 38      0.196734  3 O  s          
+    26     -0.173027  2 O  py                40      0.173027  3 O  py         
+    69     -0.126530  5 C  pz                20      0.107514  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-3.956008D-01  Symmetry=b1
-              MO Center=  9.6D-16, -2.5D-16,  2.9D-01, r^2= 1.6D+00
+ Vector   16  Occ=1.000000D+00  E=-3.949994D-01  Symmetry=b1
+              MO Center=  3.5D-17,  3.6D-15,  2.9D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.382667  4 C  px                21      0.310457  2 O  px         
-    35      0.310457  3 O  px                53      0.205832  4 C  px         
-    25      0.193797  2 O  px                39      0.193797  3 O  px         
-    63      0.088647  5 C  px                67      0.049114  5 C  px         
-     7      0.025775  1 Na px                 3     -0.025645  1 Na px         
+    49      0.382571  4 C  px                21      0.310697  2 O  px         
+    35      0.310697  3 O  px                53      0.204711  4 C  px         
+    25      0.194339  2 O  px                39      0.194339  3 O  px         
+    63      0.088654  5 C  px                67      0.049272  5 C  px         
+     7      0.025869  1 Na px                 3     -0.025660  1 Na px         
 
- Vector   17  Occ=1.000000D+00  E=-3.870707D-01  Symmetry=b2
-              MO Center= -6.1D-16,  1.1D-15,  9.4D-01, r^2= 3.2D+00
+ Vector   17  Occ=1.000000D+00  E=-3.868095D-01  Symmetry=b2
+              MO Center= -2.5D-17, -1.5D-15,  9.5D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.284235  4 C  py                64     -0.283418  5 C  py         
-    22     -0.245629  2 O  py                36     -0.245629  3 O  py         
-    23     -0.181145  2 O  pz                37      0.181145  3 O  pz         
-    75      0.173049  6 H  s                 77     -0.173049  7 H  s          
-    76      0.170496  6 H  s                 78     -0.170496  7 H  s          
+    50      0.284121  4 C  py                64     -0.283516  5 C  py         
+    22     -0.245550  2 O  py                36     -0.245550  3 O  py         
+    23     -0.181115  2 O  pz                37      0.181115  3 O  pz         
+    75      0.173164  6 H  s                 77     -0.173164  7 H  s          
+    76      0.170852  6 H  s                 78     -0.170852  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.623646D-01  Symmetry=a1
-              MO Center= -1.6D-16,  8.3D-15,  2.1D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.620220D-01  Symmetry=a1
+              MO Center= -2.1D-16,  2.3D-14,  2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.404398  2 O  pz                37      0.404398  3 O  pz         
-    27      0.282884  2 O  pz                41      0.282884  3 O  pz         
-    65      0.237521  5 C  pz                66     -0.225565  5 C  s          
-     6     -0.189939  1 Na s                 51     -0.148739  4 C  pz         
-    69      0.105973  5 C  pz                76      0.097278  6 H  s          
+    23      0.404373  2 O  pz                37      0.404373  3 O  pz         
+    27      0.282873  2 O  pz                41      0.282873  3 O  pz         
+    65      0.237315  5 C  pz                66     -0.225671  5 C  s          
+     6     -0.190189  1 Na s                 51     -0.148609  4 C  pz         
+    69      0.106455  5 C  pz                76      0.097130  6 H  s          
 
- Vector   19  Occ=1.000000D+00  E=-2.507446D-01  Symmetry=a2
-              MO Center=  8.4D-15, -5.4D-15, -8.7D-03, r^2= 1.9D+00
+ Vector   19  Occ=1.000000D+00  E=-2.504712D-01  Symmetry=a2
+              MO Center= -4.1D-16, -4.3D-15, -8.6D-03, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.451673  2 O  px                35     -0.451673  3 O  px         
-    25      0.360910  2 O  px                39     -0.360910  3 O  px         
-    56     -0.042364  4 C  d -2       
+    21      0.451622  2 O  px                35     -0.451622  3 O  px         
+    25      0.360961  2 O  px                39     -0.360961  3 O  px         
+    56     -0.042318  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.445410D-01  Symmetry=b2
-              MO Center= -8.2D-15, -1.1D-14,  8.2D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.441724D-01  Symmetry=b2
+              MO Center=  2.9D-16, -2.7D-14,  8.2D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.334757  2 O  pz                37      0.334757  3 O  pz         
-    22      0.320727  2 O  py                36      0.320727  3 O  py         
-    26      0.260909  2 O  py                40      0.260909  3 O  py         
-    27     -0.227463  2 O  pz                41      0.227463  3 O  pz         
-    54      0.150107  4 C  py                64     -0.074558  5 C  py         
+    23     -0.334786  2 O  pz                37      0.334786  3 O  pz         
+    22      0.320714  2 O  py                36      0.320714  3 O  py         
+    26      0.260842  2 O  py                40      0.260842  3 O  py         
+    27     -0.227488  2 O  pz                41      0.227488  3 O  pz         
+    54      0.149825  4 C  py                64     -0.074414  5 C  py         
 
- Vector   21  Occ=0.000000D+00  E=-9.188884D-02  Symmetry=b1
-              MO Center= -5.9D-15,  3.8D-15,  1.5D+00, r^2= 2.1D+00
+ Vector   21  Occ=0.000000D+00  E=-9.149072D-02  Symmetry=b1
+              MO Center= -2.3D-17, -4.2D-16,  1.5D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67      0.487067  5 C  px                63      0.451434  5 C  px         
-    21     -0.215572  2 O  px                35     -0.215572  3 O  px         
-    25     -0.183836  2 O  px                39     -0.183836  3 O  px         
-    49      0.163411  4 C  px                53      0.104573  4 C  px         
-     7     -0.087061  1 Na px                59     -0.034833  4 C  d  1       
+    67      0.487410  5 C  px                63      0.451610  5 C  px         
+    21     -0.215309  2 O  px                35     -0.215309  3 O  px         
+    25     -0.183508  2 O  px                39     -0.183508  3 O  px         
+    49      0.163810  4 C  px                53      0.103766  4 C  px         
+     7     -0.086908  1 Na px                59     -0.034797  4 C  d  1       
 
- Vector   22  Occ=0.000000D+00  E=-2.876946D-03  Symmetry=a1
-              MO Center= -5.7D-15, -6.8D-15, -2.2D+00, r^2= 9.2D+00
+ Vector   22  Occ=0.000000D+00  E=-2.883790D-03  Symmetry=a1
+              MO Center= -5.8D-15,  5.2D-15, -2.2D+00, r^2= 9.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.168329  1 Na s                  2     -0.196132  1 Na s          
-    66     -0.194413  5 C  s                 24     -0.134761  2 O  s          
-    38     -0.134761  3 O  s                  6     -0.121680  1 Na s          
-     9     -0.113123  1 Na pz                23      0.067009  2 O  pz         
-    37      0.067009  3 O  pz                20     -0.060342  2 O  s          
+    10      1.164465  1 Na s                  2     -0.195779  1 Na s          
+    66     -0.193305  5 C  s                 24     -0.132715  2 O  s          
+    38     -0.132715  3 O  s                  6     -0.118552  1 Na s          
+     9     -0.112382  1 Na pz                23      0.067202  2 O  pz         
+    37      0.067202  3 O  pz                20     -0.059913  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.875926D-02  Symmetry=b1
-              MO Center= -3.6D-16,  4.3D-16, -1.9D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.888149D-02  Symmetry=b1
+              MO Center=  7.6D-15,  4.7D-16, -1.9D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.032770  1 Na px                49     -0.136497  4 C  px         
-    53     -0.132373  4 C  px                67      0.057420  5 C  px         
-     3     -0.056606  1 Na px                 7     -0.040679  1 Na px         
+    11      1.032934  1 Na px                49     -0.136229  4 C  px         
+    53     -0.133068  4 C  px                67      0.057736  5 C  px         
+     3     -0.056554  1 Na px                 7     -0.040947  1 Na px         
 
- Vector   24  Occ=0.000000D+00  E= 2.949654D-02  Symmetry=b2
-              MO Center= -6.1D-17,  4.1D-14, -2.0D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.945408D-02  Symmetry=b2
+              MO Center= -2.6D-16,  2.8D-15, -2.0D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.094972  1 Na py                24      0.113523  2 O  s          
-    38     -0.113523  3 O  s                  8     -0.103509  1 Na py         
-    26     -0.053355  2 O  py                40     -0.053355  3 O  py         
-    50      0.053457  4 C  py                22     -0.050246  2 O  py         
-    36     -0.050246  3 O  py                20      0.049288  2 O  s          
+    12      1.094905  1 Na py                24      0.113323  2 O  s          
+    38     -0.113323  3 O  s                  8     -0.103289  1 Na py         
+    26     -0.053415  2 O  py                40     -0.053415  3 O  py         
+    50      0.053570  4 C  py                22     -0.050273  2 O  py         
+    36     -0.050273  3 O  py                20      0.049328  2 O  s          
 
- Vector   25  Occ=0.000000D+00  E= 3.503182D-02  Symmetry=a1
-              MO Center=  9.2D-15, -3.5D-14, -1.5D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.523511D-02  Symmetry=a1
+              MO Center= -7.6D-16, -6.5D-15, -1.5D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.231966  1 Na pz                10      0.476044  1 Na s          
-     6     -0.385376  1 Na s                  9     -0.253706  1 Na pz         
-    66     -0.242104  5 C  s                 24     -0.174657  2 O  s          
-    38     -0.174657  3 O  s                 55     -0.142855  4 C  pz         
-    69     -0.093684  5 C  pz                76      0.076073  6 H  s          
+    13      1.232100  1 Na pz                10      0.484442  1 Na s          
+     6     -0.384735  1 Na s                  9     -0.253320  1 Na pz         
+    66     -0.243368  5 C  s                 24     -0.174561  2 O  s          
+    38     -0.174561  3 O  s                 55     -0.140880  4 C  pz         
+    69     -0.092300  5 C  pz                76      0.075603  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.031018D-01  Symmetry=b1
-              MO Center= -6.9D-16,  9.3D-16,  7.5D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 1.035467D-01  Symmetry=b1
+              MO Center= -1.3D-15,  3.1D-16,  7.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.625149  4 C  px                49      0.557370  4 C  px         
-    67     -0.487659  5 C  px                25     -0.326823  2 O  px         
-    39     -0.326823  3 O  px                21     -0.276291  2 O  px         
-    35     -0.276291  3 O  px                63     -0.271133  5 C  px         
-    11      0.224798  1 Na px                 7     -0.142619  1 Na px         
+    53      0.624561  4 C  px                49      0.558095  4 C  px         
+    67     -0.487636  5 C  px                25     -0.326591  2 O  px         
+    39     -0.326591  3 O  px                21     -0.276045  2 O  px         
+    35     -0.276045  3 O  px                63     -0.270629  5 C  px         
+    11      0.225318  1 Na px                 7     -0.143077  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.349568D-01  Symmetry=a1
-              MO Center=  3.5D-15, -3.3D-15, -3.0D+00, r^2= 9.2D+00
+ Vector   27  Occ=0.000000D+00  E= 1.348613D-01  Symmetry=a1
+              MO Center=  2.8D-15,  5.5D-15, -3.0D+00, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.938730  1 Na s                 10     -1.676355  1 Na s          
-     9     -0.500597  1 Na pz                13      0.396999  1 Na pz         
-    66      0.136220  5 C  s                  5      0.088347  1 Na pz         
-    55     -0.084377  4 C  pz                52      0.079330  4 C  s          
-    23      0.074579  2 O  pz                37      0.074579  3 O  pz         
+     6      1.936235  1 Na s                 10     -1.675947  1 Na s          
+     9     -0.505357  1 Na pz                13      0.398299  1 Na pz         
+    66      0.133925  5 C  s                  5      0.088989  1 Na pz         
+    55     -0.085327  4 C  pz                52      0.079208  4 C  s          
+    23      0.074157  2 O  pz                37      0.074157  3 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.614998D-01  Symmetry=a1
-              MO Center= -1.2D-15, -9.3D-14,  2.3D+00, r^2= 4.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.617975D-01  Symmetry=a1
+              MO Center=  2.3D-16, -7.2D-14,  2.3D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.686057  5 C  s                 76     -1.431182  6 H  s          
-    78     -1.431182  7 H  s                 69      0.840647  5 C  pz         
-    10      0.299856  1 Na s                 65      0.262089  5 C  pz         
-    13      0.213172  1 Na pz                 9      0.193529  1 Na pz         
-    62      0.173856  5 C  s                 55      0.164528  4 C  pz         
+    66      1.689727  5 C  s                 76     -1.430305  6 H  s          
+    78     -1.430305  7 H  s                 69      0.835786  5 C  pz         
+    10      0.296068  1 Na s                 65      0.262476  5 C  pz         
+    13      0.213340  1 Na pz                 9      0.192828  1 Na pz         
+    62      0.173675  5 C  s                 55      0.161466  4 C  pz         
 
- Vector   29  Occ=0.000000D+00  E= 1.708199D-01  Symmetry=b2
-              MO Center= -5.7D-16,  9.8D-14,  8.3D-01, r^2= 9.5D+00
+ Vector   29  Occ=0.000000D+00  E= 1.709763D-01  Symmetry=b2
+              MO Center= -1.4D-17,  5.5D-14,  8.2D-01, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.251181  6 H  s                 78     -1.251181  7 H  s          
-    68      1.154210  5 C  py                 8      0.898724  1 Na py         
-    12     -0.495296  1 Na py                64      0.324098  5 C  py         
-    54     -0.172225  4 C  py                 4     -0.138204  1 Na py         
-    50      0.111135  4 C  py                24      0.080939  2 O  s          
+    76      1.250670  6 H  s                 78     -1.250670  7 H  s          
+    68      1.154177  5 C  py                 8      0.900047  1 Na py         
+    12     -0.496166  1 Na py                64      0.323770  5 C  py         
+    54     -0.172666  4 C  py                 4     -0.138363  1 Na py         
+    50      0.111246  4 C  py                24      0.080970  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.790192D-01  Symmetry=b1
-              MO Center= -7.9D-16,  3.0D-16, -1.9D+00, r^2= 7.7D+00
+ Vector   30  Occ=0.000000D+00  E= 1.792372D-01  Symmetry=b1
+              MO Center= -2.9D-15, -2.2D-17, -1.9D+00, r^2= 7.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.387775  1 Na px                11     -0.857789  1 Na px         
-     3     -0.223196  1 Na px                25     -0.105965  2 O  px         
-    39     -0.105965  3 O  px                21     -0.097437  2 O  px         
-    35     -0.097437  3 O  px                63      0.044364  5 C  px         
-    53      0.043929  4 C  px         
+     7      1.387664  1 Na px                11     -0.857531  1 Na px         
+     3     -0.223188  1 Na px                25     -0.105772  2 O  px         
+    39     -0.105772  3 O  px                21     -0.097406  2 O  px         
+    35     -0.097406  3 O  px                63      0.044184  5 C  px         
+    53      0.043802  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.046941D-01  Symmetry=b2
-              MO Center=  2.4D-17,  2.5D-15, -3.3D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.048343D-01  Symmetry=b2
+              MO Center= -2.0D-16,  7.6D-15, -3.2D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.156824  1 Na py                76     -1.072228  6 H  s          
-    78      1.072228  7 H  s                 68     -0.951634  5 C  py         
-    12     -0.683986  1 Na py                64     -0.283663  5 C  py         
-    24      0.172182  2 O  s                 38     -0.172182  3 O  s          
-     4     -0.169203  1 Na py                54      0.155236  4 C  py         
+     8      1.155800  1 Na py                76     -1.074590  6 H  s          
+    78      1.074590  7 H  s                 68     -0.954407  5 C  py         
+    12     -0.683587  1 Na py                64     -0.284064  5 C  py         
+    24      0.173287  2 O  s                 38     -0.173287  3 O  s          
+     4     -0.169048  1 Na py                54      0.157434  4 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.391688D-01  Symmetry=a1
-              MO Center= -2.3D-16, -3.6D-15, -8.5D-01, r^2= 8.3D+00
+ Vector   32  Occ=0.000000D+00  E= 2.392645D-01  Symmetry=a1
+              MO Center= -1.7D-16, -6.6D-15, -8.5D-01, r^2= 8.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.559651  1 Na pz                66     -1.359851  5 C  s          
-    52      1.206127  4 C  s                  6      1.084176  1 Na s          
-    55      0.887214  4 C  pz                69      0.817480  5 C  pz         
-    13     -0.768003  1 Na pz                10     -0.622101  1 Na s          
-    24     -0.389566  2 O  s                 38     -0.389566  3 O  s          
+     9      1.559899  1 Na pz                66     -1.358766  5 C  s          
+    52      1.198443  4 C  s                  6      1.091158  1 Na s          
+    55      0.889295  4 C  pz                69      0.816451  5 C  pz         
+    13     -0.767868  1 Na pz                10     -0.626318  1 Na s          
+    24     -0.386915  2 O  s                 38     -0.386915  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.885842D-01  Symmetry=a1
-              MO Center=  1.2D-15,  9.1D-16,  1.0D+00, r^2= 5.1D+00
+ Vector   33  Occ=0.000000D+00  E= 2.887470D-01  Symmetry=a1
+              MO Center= -5.7D-17, -5.0D-16,  1.0D+00, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.991843  4 C  s                 69      1.931190  5 C  pz         
-    66     -1.627656  5 C  s                 55      1.150963  4 C  pz         
-     9     -0.665168  1 Na pz                 6     -0.436625  1 Na s          
-    27     -0.362444  2 O  pz                41     -0.362444  3 O  pz         
-    76     -0.303274  6 H  s                 78     -0.303274  7 H  s          
+    52      2.992865  4 C  s                 69      1.938507  5 C  pz         
+    66     -1.632900  5 C  s                 55      1.159518  4 C  pz         
+     9     -0.658850  1 Na pz                 6     -0.434372  1 Na s          
+    27     -0.361823  2 O  pz                41     -0.361823  3 O  pz         
+    76     -0.304101  6 H  s                 78     -0.304101  7 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 3.723289D-01  Symmetry=a1
-              MO Center= -2.2D-16,  1.1D-14, -3.0D-02, r^2= 3.6D+00
+ Vector   34  Occ=0.000000D+00  E= 3.726207D-01  Symmetry=a1
+              MO Center= -4.5D-17, -6.4D-14, -3.0D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.947946  4 C  pz                52     -1.398726  4 C  s          
-    66     -1.056681  5 C  s                 69      1.017161  5 C  pz         
-    24      1.004147  2 O  s                 38      1.004147  3 O  s          
-    26      0.763498  2 O  py                40     -0.763498  3 O  py         
-    51      0.437532  4 C  pz                 9      0.363681  1 Na pz         
+    55      1.943115  4 C  pz                52     -1.398391  4 C  s          
+    66     -1.051856  5 C  s                 69      1.013860  5 C  pz         
+    24      1.003207  2 O  s                 38      1.003207  3 O  s          
+    26      0.763037  2 O  py                40     -0.763037  3 O  py         
+    51      0.436742  4 C  pz                 9      0.360334  1 Na pz         
 
- Vector   35  Occ=0.000000D+00  E= 3.860554D-01  Symmetry=b2
-              MO Center=  2.7D-17,  9.5D-15,  6.8D-01, r^2= 4.5D+00
+ Vector   35  Occ=0.000000D+00  E= 3.865905D-01  Symmetry=b2
+              MO Center=  7.5D-17,  8.1D-14,  6.7D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.638635  4 C  py                24      1.589398  2 O  s          
-    38     -1.589398  3 O  s                 68     -1.024790  5 C  py         
-    76     -0.798974  6 H  s                 78      0.798974  7 H  s          
-    26      0.503850  2 O  py                40      0.503850  3 O  py         
-    27      0.470565  2 O  pz                41     -0.470565  3 O  pz         
+    54      2.635910  4 C  py                24      1.588524  2 O  s          
+    38     -1.588524  3 O  s                 68     -1.025225  5 C  py         
+    76     -0.798362  6 H  s                 78      0.798362  7 H  s          
+    26      0.504327  2 O  py                40      0.504327  3 O  py         
+    27      0.469761  2 O  pz                41     -0.469761  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.159256D-01  Symmetry=a2
-              MO Center=  9.4D-16,  7.5D-16, -1.9D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.160718D-01  Symmetry=a2
+              MO Center=  2.2D-16,  1.0D-15, -1.9D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.001306  1 Na d -2              21      0.102714  2 O  px         
-    35     -0.102714  3 O  px                25      0.038979  2 O  px         
-    39     -0.038979  3 O  px         
+    14      1.001286  1 Na d -2              21      0.102834  2 O  px         
+    35     -0.102834  3 O  px                25      0.038960  2 O  px         
+    39     -0.038960  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.234090D-01  Symmetry=b1
-              MO Center=  7.5D-17,  4.7D-15, -1.7D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.235795D-01  Symmetry=b1
+              MO Center= -4.3D-14,  4.3D-15, -1.7D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.972429  1 Na d  1              53     -0.244781  4 C  px         
-    49      0.236850  4 C  px                21      0.140317  2 O  px         
-    35      0.140317  3 O  px                25      0.123921  2 O  px         
-    39      0.123921  3 O  px                67      0.048162  5 C  px         
-    31     -0.028241  2 O  d  1              45     -0.028241  3 O  d  1       
+    17      0.973003  1 Na d  1              53     -0.242364  4 C  px         
+    49      0.235322  4 C  px                21      0.140480  2 O  px         
+    35      0.140480  3 O  px                25      0.123684  2 O  px         
+    39      0.123684  3 O  px                67      0.047852  5 C  px         
+    31     -0.028227  2 O  d  1              45     -0.028227  3 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.235844D-01  Symmetry=a1
-              MO Center=  6.6D-16, -7.9D-15, -1.5D+00, r^2= 4.1D+00
+ Vector   38  Occ=0.000000D+00  E= 4.237822D-01  Symmetry=a1
+              MO Center=  4.3D-14, -1.1D-14, -1.5D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.930447  1 Na d  2              55      0.776363  4 C  pz         
-    69      0.708832  5 C  pz                66     -0.587524  5 C  s          
-    24      0.341660  2 O  s                 38      0.341660  3 O  s          
-    16      0.263991  1 Na d  0              51      0.247057  4 C  pz         
-    26      0.235214  2 O  py                40     -0.235214  3 O  py         
+    18      0.930416  1 Na d  2              55      0.776227  4 C  pz         
+    69      0.708027  5 C  pz                66     -0.586120  5 C  s          
+    24      0.341365  2 O  s                 38      0.341365  3 O  s          
+    16      0.263976  1 Na d  0              51      0.246699  4 C  pz         
+    26      0.235483  2 O  py                40     -0.235483  3 O  py         
 
- Vector   39  Occ=0.000000D+00  E= 5.562571D-01  Symmetry=b2
-              MO Center= -6.1D-16, -4.6D-14, -1.5D+00, r^2= 4.1D+00
+ Vector   39  Occ=0.000000D+00  E= 5.562609D-01  Symmetry=b2
+              MO Center=  1.2D-16, -3.6D-14, -1.5D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.253023  1 Na d -1              54     -0.937045  4 C  py         
-     8      0.545765  1 Na py                27     -0.454298  2 O  pz         
-    41      0.454298  3 O  pz                23     -0.242020  2 O  pz         
-    37      0.242020  3 O  pz                76      0.213831  6 H  s          
-    78     -0.213831  7 H  s                 68      0.172566  5 C  py         
+    15      1.252675  1 Na d -1              54     -0.939959  4 C  py         
+     8      0.546030  1 Na py                27     -0.455169  2 O  pz         
+    41      0.455169  3 O  pz                23     -0.242459  2 O  pz         
+    37      0.242459  3 O  pz                76      0.215580  6 H  s          
+    78     -0.215580  7 H  s                 68      0.175414  5 C  py         
 
- Vector   40  Occ=0.000000D+00  E= 5.797604D-01  Symmetry=a1
-              MO Center= -6.1D-16,  5.1D-14, -4.6D-01, r^2= 6.1D+00
+ Vector   40  Occ=0.000000D+00  E= 5.796849D-01  Symmetry=a1
+              MO Center= -1.7D-16,  5.1D-14, -4.5D-01, r^2= 6.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.200842  1 Na pz                69      1.158560  5 C  pz         
-    16      1.111289  1 Na d  0               6      1.027075  1 Na s          
-    55      0.926301  4 C  pz                66     -0.485746  5 C  s          
-    52      0.454679  4 C  s                 48     -0.434160  4 C  s          
-    65     -0.413842  5 C  pz                18     -0.383589  1 Na d  2       
+     9      1.203331  1 Na pz                69      1.159476  5 C  pz         
+    16      1.110628  1 Na d  0               6      1.028376  1 Na s          
+    55      0.929603  4 C  pz                66     -0.484899  5 C  s          
+    52      0.451261  4 C  s                 48     -0.433019  4 C  s          
+    65     -0.416177  5 C  pz                18     -0.383534  1 Na d  2       
 
- Vector   41  Occ=0.000000D+00  E= 5.906347D-01  Symmetry=b1
-              MO Center= -2.2D-16,  3.9D-17,  1.5D+00, r^2= 2.8D+00
+ Vector   41  Occ=0.000000D+00  E= 5.914584D-01  Symmetry=b1
+              MO Center= -3.1D-16,  2.6D-17,  1.5D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.895503  5 C  px                67     -0.708300  5 C  px         
-    53     -0.677555  4 C  px                49      0.563534  4 C  px         
-    17     -0.207649  1 Na d  1              11      0.146611  1 Na px         
-    21      0.058422  2 O  px                35      0.058422  3 O  px         
-    25      0.057484  2 O  px                39      0.057484  3 O  px         
+    63      0.899267  5 C  px                67     -0.714946  5 C  px         
+    53     -0.668355  4 C  px                49      0.558572  4 C  px         
+    17     -0.204528  1 Na d  1              11      0.146190  1 Na px         
+    21      0.058859  2 O  px                35      0.058859  3 O  px         
+    25      0.056094  2 O  px                39      0.056094  3 O  px         
 
- Vector   42  Occ=0.000000D+00  E= 5.984021D-01  Symmetry=a1
-              MO Center=  6.6D-16,  4.4D-15,  1.1D+00, r^2= 3.7D+00
+ Vector   42  Occ=0.000000D+00  E= 5.985654D-01  Symmetry=a1
+              MO Center= -3.8D-17,  9.0D-15,  1.1D+00, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.167229  5 C  pz                52      0.786971  4 C  s          
-    65     -0.767767  5 C  pz                51     -0.624709  4 C  pz         
-    16     -0.478817  1 Na d  0              55      0.392962  4 C  pz         
-     9     -0.329933  1 Na pz                75     -0.244398  6 H  s          
-    77     -0.244398  7 H  s                  6     -0.238195  1 Na s          
+    69      1.158143  5 C  pz                52      0.784248  4 C  s          
+    65     -0.766035  5 C  pz                51     -0.625489  4 C  pz         
+    16     -0.484302  1 Na d  0              55      0.384049  4 C  pz         
+     9     -0.336609  1 Na pz                75     -0.244766  6 H  s          
+    77     -0.244766  7 H  s                  6     -0.243002  1 Na s          
 
- Vector   43  Occ=0.000000D+00  E= 6.403414D-01  Symmetry=b2
-              MO Center=  4.8D-17,  1.2D-14,  6.0D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.408118D-01  Symmetry=b2
+              MO Center= -1.9D-16,  1.3D-14,  6.0D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.265676  4 C  py                50     -1.047542  4 C  py         
-    24      0.453069  2 O  s                 38     -0.453069  3 O  s          
-    22     -0.249486  2 O  py                36     -0.249486  3 O  py         
-    68      0.205746  5 C  py                76      0.194510  6 H  s          
-    78     -0.194510  7 H  s                 57     -0.130624  4 C  d -1       
+    54      1.272044  4 C  py                50     -1.047177  4 C  py         
+    24      0.455792  2 O  s                 38     -0.455792  3 O  s          
+    22     -0.249351  2 O  py                36     -0.249351  3 O  py         
+    68      0.202491  5 C  py                76      0.192620  6 H  s          
+    78     -0.192620  7 H  s                 57     -0.130419  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.802434D-01  Symmetry=b1
-              MO Center= -5.8D-16, -1.6D-16,  1.2D+00, r^2= 3.4D+00
+ Vector   44  Occ=0.000000D+00  E= 6.809594D-01  Symmetry=b1
+              MO Center= -1.7D-16, -8.6D-16,  1.1D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.560193  4 C  px                67     -1.117048  5 C  px         
-    49     -0.799338  4 C  px                63      0.634597  5 C  px         
-    17      0.355759  1 Na d  1               7     -0.206189  1 Na px         
-    25     -0.196673  2 O  px                39     -0.196673  3 O  px         
-    59     -0.049291  4 C  d  1              28     -0.045032  2 O  d -2       
+    53      1.564505  4 C  px                67     -1.112810  5 C  px         
+    49     -0.802779  4 C  px                63      0.629306  5 C  px         
+    17      0.356185  1 Na d  1               7     -0.206526  1 Na px         
+    25     -0.196820  2 O  px                39     -0.196820  3 O  px         
+    59     -0.049253  4 C  d  1              28     -0.045175  2 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 7.025917D-01  Symmetry=a1
-              MO Center=  6.9D-17, -1.8D-14,  1.3D+00, r^2= 3.4D+00
+ Vector   45  Occ=0.000000D+00  E= 7.031546D-01  Symmetry=a1
+              MO Center=  1.4D-16, -2.4D-14,  1.3D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.503985  4 C  s                 48     -0.983951  4 C  s          
-    66      0.914805  5 C  s                 62     -0.857355  5 C  s          
-    75     -0.444887  6 H  s                 77     -0.444887  7 H  s          
-    16     -0.348476  1 Na d  0              65      0.281460  5 C  pz         
-    10     -0.250889  1 Na s                  9     -0.249331  1 Na pz         
+    52      1.497232  4 C  s                 48     -0.983280  4 C  s          
+    66      0.921486  5 C  s                 62     -0.857764  5 C  s          
+    75     -0.444856  6 H  s                 77     -0.444856  7 H  s          
+    16     -0.348326  1 Na d  0              65      0.283585  5 C  pz         
+     9     -0.250701  1 Na pz                10     -0.250627  1 Na s          
 
- Vector   46  Occ=0.000000D+00  E= 8.416862D-01  Symmetry=b2
-              MO Center=  4.2D-16,  3.1D-14,  2.1D+00, r^2= 2.9D+00
+ Vector   46  Occ=0.000000D+00  E= 8.421192D-01  Symmetry=b2
+              MO Center= -2.5D-17,  5.9D-15,  2.1D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.570522  5 C  py                54     -2.467998  4 C  py         
-    76      1.986443  6 H  s                 78     -1.986443  7 H  s          
-    64     -1.168451  5 C  py                24     -1.070271  2 O  s          
-    38      1.070271  3 O  s                 27     -0.396863  2 O  pz         
-    41      0.396863  3 O  pz                26     -0.306236  2 O  py         
+    68      3.569370  5 C  py                54     -2.462771  4 C  py         
+    76      1.986352  6 H  s                 78     -1.986352  7 H  s          
+    64     -1.168869  5 C  py                24     -1.067770  2 O  s          
+    38      1.067770  3 O  s                 27     -0.395953  2 O  pz         
+    41      0.395953  3 O  pz                26     -0.306048  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 9.147122D-01  Symmetry=a1
-              MO Center=  5.1D-16, -2.0D-14,  2.4D-01, r^2= 4.9D+00
+ Vector   47  Occ=0.000000D+00  E= 9.152232D-01  Symmetry=a1
+              MO Center=  1.7D-16, -4.3D-14,  2.3D-01, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.968060  4 C  s                 55     -2.924334  4 C  pz         
-     9     -1.676526  1 Na pz                66      1.647896  5 C  s          
-     6     -1.548759  1 Na s                 48     -1.140147  4 C  s          
-    16     -0.999494  1 Na d  0              24     -0.962693  2 O  s          
-    38     -0.962693  3 O  s                 76     -0.604209  6 H  s          
+    52      2.938238  4 C  s                 55     -2.942467  4 C  pz         
+     9     -1.679577  1 Na pz                66      1.671703  5 C  s          
+     6     -1.552743  1 Na s                 48     -1.136383  4 C  s          
+    16     -1.000728  1 Na d  0              24     -0.958781  2 O  s          
+    38     -0.958781  3 O  s                 76     -0.602253  6 H  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.285734D-01  Symmetry=a1
-              MO Center=  9.1D-17, -1.4D-14,  1.3D+00, r^2= 4.5D+00
+ Vector   48  Occ=0.000000D+00  E= 9.287860D-01  Symmetry=a1
+              MO Center= -3.7D-17, -1.7D-15,  1.3D+00, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.015324  4 C  pz                69      1.789772  5 C  pz         
-    52      1.734222  4 C  s                 66     -1.198156  5 C  s          
-     6      0.915391  1 Na s                 76     -0.912740  6 H  s          
-    78     -0.912740  7 H  s                  9      0.869062  1 Na pz         
-    51     -0.592409  4 C  pz                75      0.548555  6 H  s          
+    55      2.998183  4 C  pz                69      1.790604  5 C  pz         
+    52      1.751422  4 C  s                 66     -1.183571  5 C  s          
+    76     -0.918091  6 H  s                 78     -0.918091  7 H  s          
+     6      0.905124  1 Na s                  9      0.858373  1 Na pz         
+    51     -0.589502  4 C  pz                75      0.550750  6 H  s          
 
- Vector   49  Occ=0.000000D+00  E= 9.492324D-01  Symmetry=b2
-              MO Center= -4.3D-16,  4.3D-13,  6.2D-01, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.495498D-01  Symmetry=b2
+              MO Center=  1.3D-15,  5.1D-13,  6.2D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.863817  4 C  py                26      0.948975  2 O  py         
-    40      0.948975  3 O  py                68     -0.824699  5 C  py         
-    24      0.816378  2 O  s                 38     -0.816378  3 O  s          
-    75     -0.517812  6 H  s                 77      0.517812  7 H  s          
-    27      0.511694  2 O  pz                41     -0.511694  3 O  pz         
+    54      1.862924  4 C  py                26      0.949644  2 O  py         
+    40      0.949644  3 O  py                68     -0.824778  5 C  py         
+    24      0.815647  2 O  s                 38     -0.815647  3 O  s          
+    75     -0.517052  6 H  s                 77      0.517052  7 H  s          
+    27      0.512180  2 O  pz                41     -0.512180  3 O  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.689981D-01  Symmetry=a1
-              MO Center=  8.0D-16, -4.0D-13,  4.7D-01, r^2= 4.5D+00
+ Vector   50  Occ=0.000000D+00  E= 9.693831D-01  Symmetry=a1
+              MO Center=  8.3D-17, -4.3D-13,  4.7D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.214583  4 C  s                 55     -1.837373  4 C  pz         
-    66     -1.453683  5 C  s                 26     -1.226310  2 O  py         
-    40      1.226310  3 O  py                62      1.071040  5 C  s          
-    24     -0.996242  2 O  s                 38     -0.996242  3 O  s          
-     9     -0.786798  1 Na pz                76      0.628151  6 H  s          
+    52      3.229436  4 C  s                 55     -1.847730  4 C  pz         
+    66     -1.444500  5 C  s                 26     -1.228306  2 O  py         
+    40      1.228306  3 O  py                62      1.068226  5 C  s          
+    24     -0.999697  2 O  s                 38     -0.999697  3 O  s          
+     9     -0.793804  1 Na pz                76      0.623312  6 H  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.937260D-01  Symmetry=a2
-              MO Center= -8.7D-17, -2.0D-15, -2.5D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.939284D-01  Symmetry=a2
+              MO Center= -1.3D-15, -1.9D-14, -2.5D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.808903  2 O  px                39     -0.808903  3 O  px         
-    21     -0.679845  2 O  px                35      0.679845  3 O  px         
-    14      0.237701  1 Na d -2              70     -0.046986  5 C  d -2       
-    28     -0.031656  2 O  d -2              42     -0.031656  3 O  d -2       
-    31     -0.026474  2 O  d  1              45      0.026474  3 O  d  1       
+    25      0.808876  2 O  px                39     -0.808876  3 O  px         
+    21     -0.679856  2 O  px                35      0.679856  3 O  px         
+    14      0.237841  1 Na d -2              70     -0.046976  5 C  d -2       
+    28     -0.031714  2 O  d -2              42     -0.031714  3 O  d -2       
+    31     -0.026395  2 O  d  1              45      0.026395  3 O  d  1       
 
- Vector   52  Occ=0.000000D+00  E= 1.083813D+00  Symmetry=b2
-              MO Center= -3.2D-18, -8.3D-15,  9.3D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.084584D+00  Symmetry=b2
+              MO Center= -1.4D-17,  1.7D-13,  9.3D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.463878  4 C  py                68     -1.800633  5 C  py         
-    24      0.929747  2 O  s                 38     -0.929747  3 O  s          
-    75     -0.628640  6 H  s                 77      0.628640  7 H  s          
-    26     -0.438307  2 O  py                40     -0.438307  3 O  py         
-    27      0.401688  2 O  pz                41     -0.401688  3 O  pz         
+    54      2.469380  4 C  py                68     -1.806374  5 C  py         
+    24      0.931950  2 O  s                 38     -0.931950  3 O  s          
+    75     -0.629163  6 H  s                 77      0.629163  7 H  s          
+    26     -0.436558  2 O  py                40     -0.436558  3 O  py         
+    27      0.403308  2 O  pz                41     -0.403308  3 O  pz         
 
- Vector   53  Occ=0.000000D+00  E= 1.094853D+00  Symmetry=a1
-              MO Center=  1.1D-16, -2.8D-14,  1.3D+00, r^2= 3.9D+00
+ Vector   53  Occ=0.000000D+00  E= 1.095217D+00  Symmetry=a1
+              MO Center=  5.9D-18, -2.0D-13,  1.3D+00, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.270744  5 C  s                 55     -4.508274  4 C  pz         
-    52     -2.721992  4 C  s                 69     -1.764844  5 C  pz         
-    62     -1.570521  5 C  s                 48      0.987861  4 C  s          
-     6     -0.910894  1 Na s                  9     -0.908893  1 Na pz         
-    26     -0.749628  2 O  py                40      0.749628  3 O  py         
+    66      6.270683  5 C  s                 55     -4.504023  4 C  pz         
+    52     -2.730395  4 C  s                 69     -1.767082  5 C  pz         
+    62     -1.570715  5 C  s                 48      0.989605  4 C  s          
+     6     -0.909479  1 Na s                  9     -0.907001  1 Na pz         
+    26     -0.748323  2 O  py                40      0.748323  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.120206D+00  Symmetry=b1
-              MO Center= -5.5D-16,  2.2D-15, -4.1D-02, r^2= 3.0D+00
+ Vector   54  Occ=0.000000D+00  E= 1.120353D+00  Symmetry=b1
+              MO Center= -1.9D-17,  2.0D-14, -4.1D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.069691  2 O  px                39      1.069691  3 O  px         
-    53     -0.798516  4 C  px                21     -0.664448  2 O  px         
-    35     -0.664448  3 O  px                17      0.269763  1 Na d  1       
-     7     -0.226561  1 Na px                67      0.127578  5 C  px         
-    49      0.100450  4 C  px                28     -0.069435  2 O  d -2       
+    25      1.069643  2 O  px                39      1.069643  3 O  px         
+    53     -0.799055  4 C  px                21     -0.664405  2 O  px         
+    35     -0.664405  3 O  px                17      0.269607  1 Na d  1       
+     7     -0.226599  1 Na px                67      0.127512  5 C  px         
+    49      0.100996  4 C  px                28     -0.069542  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.179514D+00  Symmetry=a1
-              MO Center=  5.6D-17, -1.6D-14,  1.1D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.179891D+00  Symmetry=a1
+              MO Center=  4.7D-17, -2.2D-14,  1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.334390  4 C  s                 27     -1.304147  2 O  pz         
-    41     -1.304147  3 O  pz                66     -1.246141  5 C  s          
-     6     -0.745566  1 Na s                  9     -0.625518  1 Na pz         
-    23      0.593418  2 O  pz                37      0.593418  3 O  pz         
-    24     -0.545470  2 O  s                 38     -0.545470  3 O  s          
+    52      2.337633  4 C  s                 27     -1.304261  2 O  pz         
+    41     -1.304261  3 O  pz                66     -1.251192  5 C  s          
+     6     -0.746090  1 Na s                  9     -0.625858  1 Na pz         
+    23      0.593503  2 O  pz                37      0.593503  3 O  pz         
+    24     -0.544092  2 O  s                 38     -0.544092  3 O  s          
 
- Vector   56  Occ=0.000000D+00  E= 1.332917D+00  Symmetry=b2
-              MO Center= -8.9D-17,  1.3D-14, -1.4D-01, r^2= 3.9D+00
+ Vector   56  Occ=0.000000D+00  E= 1.333182D+00  Symmetry=b2
+              MO Center= -8.0D-17,  1.3D-14, -1.4D-01, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.508165  2 O  pz                41     -1.508165  3 O  pz         
-    54      1.359528  4 C  py                 8     -0.835049  1 Na py         
-    15     -0.736160  1 Na d -1              23     -0.654031  2 O  pz         
-    37      0.654031  3 O  pz                68      0.522041  5 C  py         
-    24      0.462785  2 O  s                 38     -0.462785  3 O  s          
+    27      1.507414  2 O  pz                41     -1.507414  3 O  pz         
+    54      1.355940  4 C  py                 8     -0.835024  1 Na py         
+    15     -0.735918  1 Na d -1              23     -0.654067  2 O  pz         
+    37      0.654067  3 O  pz                68      0.524792  5 C  py         
+    24      0.460762  2 O  s                 38     -0.460762  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.401142D+00  Symmetry=b1
-              MO Center=  2.6D-17,  1.1D-13,  9.2D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.401597D+00  Symmetry=b1
+              MO Center=  2.9D-17,  1.1D-13,  9.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.627448  4 C  d  1              73     -0.505268  5 C  d  1       
-    53      0.252875  4 C  px                28      0.231089  2 O  d -2       
-    42     -0.231089  3 O  d -2              17      0.157711  1 Na d  1       
-    63      0.128082  5 C  px                49     -0.108479  4 C  px         
-     7     -0.083989  1 Na px                67     -0.076718  5 C  px         
+    59      0.627306  4 C  d  1              73     -0.505391  5 C  d  1       
+    53      0.252699  4 C  px                28      0.231078  2 O  d -2       
+    42     -0.231078  3 O  d -2              17      0.157790  1 Na d  1       
+    63      0.128163  5 C  px                49     -0.108440  4 C  px         
+     7     -0.084134  1 Na px                67     -0.076837  5 C  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.445242D+00  Symmetry=a2
-              MO Center=  2.4D-16, -4.8D-14,  3.4D-01, r^2= 1.5D+00
+ Vector   58  Occ=0.000000D+00  E= 1.445563D+00  Symmetry=a2
+              MO Center=  7.2D-17, -4.6D-14,  3.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.605358  4 C  d -2              28     -0.295602  2 O  d -2       
-    42     -0.295602  3 O  d -2              31      0.257133  2 O  d  1       
-    45     -0.257133  3 O  d  1              70      0.215699  5 C  d -2       
-    25      0.147286  2 O  px                39     -0.147286  3 O  px         
-    14      0.098948  1 Na d -2              21      0.050108  2 O  px         
+    56      0.605235  4 C  d -2              28     -0.295722  2 O  d -2       
+    42     -0.295722  3 O  d -2              31      0.257125  2 O  d  1       
+    45     -0.257125  3 O  d  1              70      0.215799  5 C  d -2       
+    25      0.147076  2 O  px                39     -0.147076  3 O  px         
+    14      0.098893  1 Na d -2              21      0.050138  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.709036D+00  Symmetry=a2
-              MO Center=  3.8D-17,  4.8D-15,  1.9D+00, r^2= 9.2D-01
+ Vector   59  Occ=0.000000D+00  E= 1.709415D+00  Symmetry=a2
+              MO Center=  2.1D-17,  4.5D-15,  1.9D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.969620  5 C  d -2              28      0.129213  2 O  d -2       
-    42      0.129213  3 O  d -2              31     -0.081039  2 O  d  1       
-    45      0.081039  3 O  d  1              56     -0.070596  4 C  d -2       
-    21     -0.052163  2 O  px                35      0.052163  3 O  px         
-    25      0.046522  2 O  px                39     -0.046522  3 O  px         
+    70      0.969588  5 C  d -2              28      0.129341  2 O  d -2       
+    42      0.129341  3 O  d -2              31     -0.081028  2 O  d  1       
+    45      0.081028  3 O  d  1              56     -0.070592  4 C  d -2       
+    21     -0.052182  2 O  px                35      0.052182  3 O  px         
+    25      0.046573  2 O  px                39     -0.046573  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.720757D+00  Symmetry=a1
-              MO Center=  1.5D-16, -1.3D-14, -1.8D-01, r^2= 3.0D+00
+ Vector   60  Occ=0.000000D+00  E= 1.721143D+00  Symmetry=a1
+              MO Center=  5.8D-17, -5.1D-14, -1.8D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.529952  2 O  s                 38      2.529952  3 O  s          
-    55      1.623020  4 C  pz                20     -1.160082  2 O  s          
-    34     -1.160082  3 O  s                  9     -0.954988  1 Na pz         
-     6     -0.943265  1 Na s                 26      0.893628  2 O  py         
-    40     -0.893628  3 O  py                66     -0.761598  5 C  s          
+    24      2.530403  2 O  s                 38      2.530403  3 O  s          
+    55      1.618705  4 C  pz                20     -1.160753  2 O  s          
+    34     -1.160753  3 O  s                  9     -0.954674  1 Na pz         
+     6     -0.943040  1 Na s                 26      0.893964  2 O  py         
+    40     -0.893964  3 O  py                66     -0.757089  5 C  s          
 
- Vector   61  Occ=0.000000D+00  E= 1.777452D+00  Symmetry=a1
-              MO Center= -6.5D-18,  1.1D-13,  6.3D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.778275D+00  Symmetry=a1
+              MO Center= -1.5D-17,  9.3D-14,  6.3D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.603671  4 C  s                 66     -1.367721  5 C  s          
-    55      1.067068  4 C  pz                24     -0.736700  2 O  s          
-    38     -0.736700  3 O  s                 48     -0.654018  4 C  s          
-    27     -0.469265  2 O  pz                41     -0.469265  3 O  pz         
-    58      0.441127  4 C  d  0              20      0.377954  2 O  s          
+    52      2.605373  4 C  s                 66     -1.371581  5 C  s          
+    55      1.072454  4 C  pz                24     -0.730927  2 O  s          
+    38     -0.730927  3 O  s                 48     -0.655800  4 C  s          
+    27     -0.470491  2 O  pz                41     -0.470491  3 O  pz         
+    58      0.441249  4 C  d  0              20      0.375271  2 O  s          
 
- Vector   62  Occ=0.000000D+00  E= 1.831088D+00  Symmetry=b2
-              MO Center=  2.7D-17,  2.4D-13,  1.4D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.831353D+00  Symmetry=b2
+              MO Center=  1.1D-17,  2.4D-13,  1.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      0.582169  5 C  py                30      0.560371  2 O  d  0       
-    44     -0.560371  3 O  d  0              57     -0.468350  4 C  d -1       
-    15      0.282572  1 Na d -1              22      0.282777  2 O  py         
-    36      0.282777  3 O  py                 8      0.269171  1 Na py         
-    24      0.230934  2 O  s                 38     -0.230934  3 O  s          
+    68      0.585120  5 C  py                30      0.560296  2 O  d  0       
+    44     -0.560296  3 O  d  0              57     -0.468241  4 C  d -1       
+    15      0.281702  1 Na d -1              22      0.282924  2 O  py         
+    36      0.282924  3 O  py                 8      0.268444  1 Na py         
+    24      0.227328  2 O  s                 38     -0.227328  3 O  s          
 
- Vector   63  Occ=0.000000D+00  E= 1.862509D+00  Symmetry=a2
-              MO Center=  1.0D-15,  2.4D-12, -6.2D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.862827D+00  Symmetry=a2
+              MO Center=  9.9D-16,  2.3D-12, -6.2D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.551554  2 O  d  1              45     -0.551554  3 O  d  1       
-    28      0.448966  2 O  d -2              42      0.448966  3 O  d -2       
-    14      0.136410  1 Na d -2              25      0.091804  2 O  px         
-    39     -0.091804  3 O  px                21     -0.056850  2 O  px         
-    35      0.056850  3 O  px                70     -0.031571  5 C  d -2       
+    31      0.551653  2 O  d  1              45     -0.551653  3 O  d  1       
+    28      0.448839  2 O  d -2              42      0.448839  3 O  d -2       
+    14      0.136445  1 Na d -2              25      0.091742  2 O  px         
+    39     -0.091742  3 O  px                21     -0.056813  2 O  px         
+    35      0.056813  3 O  px                70     -0.031654  5 C  d -2       
 
- Vector   64  Occ=0.000000D+00  E= 1.879681D+00  Symmetry=b1
+ Vector   64  Occ=0.000000D+00  E= 1.880063D+00  Symmetry=b1
               MO Center=  1.5D-17, -2.4D-12,  2.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.620514  2 O  d  1              45      0.620514  3 O  d  1       
-    73      0.400958  5 C  d  1              17      0.219773  1 Na d  1       
-    28      0.216624  2 O  d -2              42     -0.216624  3 O  d -2       
-     7     -0.149553  1 Na px                67      0.116254  5 C  px         
-    59      0.115432  4 C  d  1              25      0.108661  2 O  px         
+    31      0.620742  2 O  d  1              45      0.620742  3 O  d  1       
+    73      0.400450  5 C  d  1              17      0.219783  1 Na d  1       
+    28      0.216471  2 O  d -2              42     -0.216471  3 O  d -2       
+     7     -0.149631  1 Na px                67      0.116114  5 C  px         
+    59      0.115413  4 C  d  1              25      0.108425  2 O  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.897333D+00  Symmetry=b2
-              MO Center= -8.8D-16,  7.1D-14,  3.5D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.897615D+00  Symmetry=b2
+              MO Center= -8.8D-16,  6.4D-14,  3.4D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.234980  4 C  py                24      3.154018  2 O  s          
-    38     -3.154018  3 O  s                 68     -1.469748  5 C  py         
-    20     -1.131522  2 O  s                 34      1.131522  3 O  s          
-    26      0.728397  2 O  py                40      0.728397  3 O  py         
-    76     -0.507622  6 H  s                 78      0.507622  7 H  s          
+    54      3.230989  4 C  py                24      3.151315  2 O  s          
+    38     -3.151315  3 O  s                 68     -1.467756  5 C  py         
+    20     -1.130902  2 O  s                 34      1.130902  3 O  s          
+    26      0.727966  2 O  py                40      0.727966  3 O  py         
+    76     -0.506797  6 H  s                 78      0.506797  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.937913D+00  Symmetry=a1
-              MO Center=  1.2D-16, -1.0D-13,  3.4D-01, r^2= 2.3D+00
+ Vector   66  Occ=0.000000D+00  E= 1.938301D+00  Symmetry=a1
+              MO Center=  1.1D-16, -1.1D-13,  3.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.286928  4 C  pz                52     -2.058730  4 C  s          
-    24      1.133956  2 O  s                 38      1.133956  3 O  s          
-    66     -0.812548  5 C  s                  9      0.757092  1 Na pz         
-     6      0.740931  1 Na s                 26      0.573604  2 O  py         
-    40     -0.573604  3 O  py                30     -0.509231  2 O  d  0       
+    55      2.288861  4 C  pz                52     -2.056573  4 C  s          
+    24      1.134540  2 O  s                 38      1.134540  3 O  s          
+    66     -0.813847  5 C  s                  9      0.756452  1 Na pz         
+     6      0.740365  1 Na s                 26      0.573942  2 O  py         
+    40     -0.573942  3 O  py                30     -0.509081  2 O  d  0       
 
- Vector   67  Occ=0.000000D+00  E= 1.993591D+00  Symmetry=b2
-              MO Center= -3.3D-17, -1.6D-13,  3.3D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 1.993842D+00  Symmetry=b2
+              MO Center=  8.6D-18, -9.8D-14,  3.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.476458  4 C  py                24      1.580655  2 O  s          
-    38     -1.580655  3 O  s                 68     -1.010983  5 C  py         
-    27      0.646549  2 O  pz                41     -0.646549  3 O  pz         
-    32      0.464921  2 O  d  2              46     -0.464921  3 O  d  2       
-    57     -0.414647  4 C  d -1              71      0.412757  5 C  d -1       
+    54      2.481622  4 C  py                24      1.585066  2 O  s          
+    38     -1.585066  3 O  s                 68     -1.013700  5 C  py         
+    27      0.646942  2 O  pz                41     -0.646942  3 O  pz         
+    32      0.464696  2 O  d  2              46     -0.464696  3 O  d  2       
+    57     -0.414797  4 C  d -1              71      0.413446  5 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.079849D+00  Symmetry=a1
-              MO Center=  7.6D-17, -9.2D-14,  1.2D+00, r^2= 2.1D+00
+ Vector   68  Occ=0.000000D+00  E= 2.080372D+00  Symmetry=a1
+              MO Center=  6.8D-17, -8.4D-14,  1.2D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.528961  5 C  s                 55     -1.076790  4 C  pz         
-    74     -0.715680  5 C  d  2              24     -0.611484  2 O  s          
-    38     -0.611484  3 O  s                 62     -0.457824  5 C  s          
-    60     -0.437611  4 C  d  2              69     -0.435734  5 C  pz         
-    75     -0.379451  6 H  s                 77     -0.379451  7 H  s          
+    66      1.530102  5 C  s                 55     -1.078319  4 C  pz         
+    74     -0.714974  5 C  d  2              24     -0.612204  2 O  s          
+    38     -0.612204  3 O  s                 62     -0.458040  5 C  s          
+    60     -0.437981  4 C  d  2              69     -0.437665  5 C  pz         
+    75     -0.379060  6 H  s                 77     -0.379060  7 H  s          
 
- Vector   69  Occ=0.000000D+00  E= 2.094530D+00  Symmetry=b1
-              MO Center=  4.9D-17, -2.1D-14,  8.5D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.094977D+00  Symmetry=b1
+              MO Center=  2.4D-17, -2.2D-14,  8.5D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.700110  5 C  d  1              53     -0.605748  4 C  px         
-    28      0.420241  2 O  d -2              42     -0.420241  3 O  d -2       
-    31     -0.384838  2 O  d  1              45     -0.384838  3 O  d  1       
-    25      0.325218  2 O  px                39      0.325218  3 O  px         
-    67      0.277299  5 C  px                49     -0.243227  4 C  px         
+    73      0.700120  5 C  d  1              53     -0.606338  4 C  px         
+    28      0.420674  2 O  d -2              42     -0.420674  3 O  d -2       
+    31     -0.384460  2 O  d  1              45     -0.384460  3 O  d  1       
+    25      0.325524  2 O  px                39      0.325524  3 O  px         
+    67      0.277459  5 C  px                49     -0.243129  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.116516D+00  Symmetry=b2
-              MO Center= -8.0D-17,  1.8D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.116564D+00  Symmetry=b2
+              MO Center= -4.5D-17,  1.8D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.099699  4 C  py                24      1.578860  2 O  s          
-    38     -1.578860  3 O  s                 68     -1.361244  5 C  py         
-    71     -0.764907  5 C  d -1              75     -0.643823  6 H  s          
-    77      0.643823  7 H  s                 20     -0.512219  2 O  s          
-    34      0.512219  3 O  s                 27      0.461115  2 O  pz         
+    54      2.102197  4 C  py                24      1.580252  2 O  s          
+    38     -1.580252  3 O  s                 68     -1.363639  5 C  py         
+    71     -0.764689  5 C  d -1              75     -0.643820  6 H  s          
+    77      0.643820  7 H  s                 20     -0.512368  2 O  s          
+    34      0.512368  3 O  s                 27      0.461449  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.201456D+00  Symmetry=a1
-              MO Center=  6.5D-17, -4.8D-14,  1.4D+00, r^2= 1.9D+00
+ Vector   71  Occ=0.000000D+00  E= 2.202160D+00  Symmetry=a1
+              MO Center=  7.0D-17, -4.8D-14,  1.4D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.298566  4 C  pz                69      0.757502  5 C  pz         
-    74     -0.666646  5 C  d  2              66     -0.660905  5 C  s          
-    72     -0.570087  5 C  d  0              24      0.522826  2 O  s          
-    38      0.522826  3 O  s                 60      0.449880  4 C  d  2       
-    75     -0.369800  6 H  s                 77     -0.369800  7 H  s          
+    55      1.296096  4 C  pz                69      0.755670  5 C  pz         
+    74     -0.667304  5 C  d  2              66     -0.658697  5 C  s          
+    72     -0.570364  5 C  d  0              24      0.522470  2 O  s          
+    38      0.522470  3 O  s                 60      0.449141  4 C  d  2       
+    75     -0.370397  6 H  s                 77     -0.370397  7 H  s          
 
- Vector   72  Occ=0.000000D+00  E= 2.472632D+00  Symmetry=a1
-              MO Center=  3.1D-16, -1.1D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.473067D+00  Symmetry=a1
+              MO Center=  3.4D-16,  1.1D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.061353  5 C  s                 52     -2.530410  4 C  s          
-    55     -2.146334  4 C  pz                69     -1.436341  5 C  pz         
-    72      0.862297  5 C  d  0              60      0.615995  4 C  d  2       
-    58     -0.505354  4 C  d  0              48      0.445121  4 C  s          
-    51     -0.394832  4 C  pz                24     -0.340205  2 O  s          
+    66      3.063126  5 C  s                 52     -2.532432  4 C  s          
+    55     -2.146739  4 C  pz                69     -1.436787  5 C  pz         
+    72      0.862022  5 C  d  0              60      0.615993  4 C  d  2       
+    58     -0.505556  4 C  d  0              48      0.445666  4 C  s          
+    51     -0.395230  4 C  pz                24     -0.340348  2 O  s          
 
- Vector   73  Occ=0.000000D+00  E= 2.503113D+00  Symmetry=b1
-              MO Center= -2.2D-16, -3.7D-14,  5.1D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.503448D+00  Symmetry=b1
+              MO Center= -2.3D-16, -3.5D-14,  5.1D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.889602  4 C  d  1              28     -0.583965  2 O  d -2       
-    42      0.583965  3 O  d -2              73      0.459330  5 C  d  1       
-    25     -0.286517  2 O  px                39     -0.286517  3 O  px         
-    53      0.201312  4 C  px                49      0.185472  4 C  px         
-    17     -0.074960  1 Na d  1               7      0.068230  1 Na px         
+    59      0.889724  4 C  d  1              28     -0.583633  2 O  d -2       
+    42      0.583633  3 O  d -2              73      0.459781  5 C  d  1       
+    25     -0.286301  2 O  px                39     -0.286301  3 O  px         
+    53      0.200999  4 C  px                49      0.185074  4 C  px         
+    17     -0.074905  1 Na d  1               7      0.068217  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.665505D+00  Symmetry=a2
-              MO Center=  1.2D-16, -1.9D-16,  3.1D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.665762D+00  Symmetry=a2
+              MO Center=  8.2D-17, -2.3D-15,  3.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.035874  4 C  d -2              28      0.549349  2 O  d -2       
-    42      0.549349  3 O  d -2              31     -0.421720  2 O  d  1       
-    45      0.421720  3 O  d  1              25      0.252372  2 O  px         
-    39     -0.252372  3 O  px                70     -0.112813  5 C  d -2       
+    56      1.035814  4 C  d -2              28      0.549300  2 O  d -2       
+    42      0.549300  3 O  d -2              31     -0.421539  2 O  d  1       
+    45      0.421539  3 O  d  1              25      0.252348  2 O  px         
+    39     -0.252348  3 O  px                70     -0.112905  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.811041D+00  Symmetry=b2
-              MO Center= -3.1D-17,  6.9D-14,  5.3D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.811176D+00  Symmetry=b2
+              MO Center= -2.3D-17,  1.2D-13,  5.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.287965  2 O  s                 38     -2.287965  3 O  s          
-    54      2.142859  4 C  py                27      0.925232  2 O  pz         
-    41     -0.925232  3 O  pz                50      0.859528  4 C  py         
-    20     -0.834548  2 O  s                 34      0.834548  3 O  s          
-    26      0.819711  2 O  py                40      0.819711  3 O  py         
+    24      2.289180  2 O  s                 38     -2.289180  3 O  s          
+    54      2.144835  4 C  py                27      0.925573  2 O  pz         
+    41     -0.925573  3 O  pz                50      0.859786  4 C  py         
+    20     -0.834773  2 O  s                 34      0.834773  3 O  s          
+    26      0.820154  2 O  py                40      0.820154  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.944317D+00  Symmetry=a1
-              MO Center= -1.3D-17, -3.6D-13,  1.7D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.944669D+00  Symmetry=a1
+              MO Center=  7.5D-19, -1.4D-13,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.672508  4 C  s                 24      2.497466  2 O  s          
-    38      2.497466  3 O  s                 55      1.834517  4 C  pz         
-    26      1.455258  2 O  py                40     -1.455258  3 O  py         
-    48     -1.347171  4 C  s                 32     -0.721139  2 O  d  2       
-    46     -0.721139  3 O  d  2              20     -0.709467  2 O  s          
+    52     -2.673353  4 C  s                 24      2.497492  2 O  s          
+    38      2.497492  3 O  s                 55      1.834840  4 C  pz         
+    26      1.455377  2 O  py                40     -1.455377  3 O  py         
+    48     -1.346036  4 C  s                 32     -0.721064  2 O  d  2       
+    46     -0.721064  3 O  d  2              20     -0.709727  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.001588D+00  Symmetry=b2
-              MO Center=  5.9D-17,  2.2D-13,  4.7D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 3.001738D+00  Symmetry=b2
+              MO Center=  5.5D-17, -5.2D-14,  4.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.882070  2 O  s                 38     -1.882070  3 O  s          
-    54      1.540136  4 C  py                57     -1.158621  4 C  d -1       
-    50      1.131836  4 C  py                26      0.920951  2 O  py         
-    40      0.920951  3 O  py                32     -0.616048  2 O  d  2       
-    46      0.616048  3 O  d  2              68     -0.584999  5 C  py         
+    24      1.880212  2 O  s                 38     -1.880212  3 O  s          
+    54      1.538506  4 C  py                57     -1.158784  4 C  d -1       
+    50      1.131076  4 C  py                26      0.920385  2 O  py         
+    40      0.920385  3 O  py                32     -0.615936  2 O  d  2       
+    46      0.615936  3 O  d  2              68     -0.584497  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.108412D+00  Symmetry=a1
-              MO Center= -3.0D-17,  3.3D-14,  3.5D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.108611D+00  Symmetry=a1
+              MO Center= -3.0D-17,  2.9D-14,  3.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.188994  4 C  s                 58     -0.985083  4 C  d  0       
-    60     -0.926389  4 C  d  2              24     -0.834345  2 O  s          
-    38     -0.834345  3 O  s                 29     -0.749670  2 O  d -1       
-    43      0.749670  3 O  d -1              27     -0.628475  2 O  pz         
-    41     -0.628475  3 O  pz                48      0.622043  4 C  s          
+    52      1.190286  4 C  s                 58     -0.984956  4 C  d  0       
+    60     -0.926516  4 C  d  2              24     -0.834905  2 O  s          
+    38     -0.834905  3 O  s                 29     -0.749609  2 O  d -1       
+    43      0.749609  3 O  d -1              27     -0.628424  2 O  pz         
+    41     -0.628424  3 O  pz                48      0.621268  4 C  s          
 
 
    alpha - beta orbital overlaps 
@@ -4465,12 +4503,12 @@ task dft optimize
 
    alpha     31     32     33     34     35     36     37     38     39     40
     beta     31     32     33     34     35     36     37     38     41     39
- overlap   0.998  0.993  0.994  1.000  1.000  1.000  1.000  1.000  0.965  1.000
+ overlap   0.998  0.993  0.994  1.000  1.000  1.000  1.000  1.000  0.966  1.000
 
 
    alpha     41     42     43     44     45     46     47     48     49     50
     beta     40     42     43     44     45     46     47     48     49     50
- overlap   0.928  0.927  1.000  0.968  0.998  1.000  0.939  0.936  1.000  0.991
+ overlap   0.929  0.929  1.000  0.968  0.998  1.000  0.936  0.932  1.000  0.991
 
 
    alpha     51     52     53     54     55     56     57     58     59     60
@@ -4495,13 +4533,13 @@ task dft optimize
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.16968764
+ x =   0.00000000 y =   0.00000000 z =  -0.16926655
 
  moments of inertia (a.u.)
  ------------------
-         686.675637186319           0.000000000000           0.000000000000
-           0.000000000000         535.254683882617           0.000000000000
-           0.000000000000           0.000000000000         151.420953303702
+         686.602824731162           0.000000000000           0.000000000000
+           0.000000000000         535.127773583242           0.000000000000
+           0.000000000000           0.000000000000         151.475051147921
 
      Multipole analysis of the density
      ---------------------------------
@@ -4511,19 +4549,34 @@ task dft optimize
      0   0 0 0     -0.000000    -21.000000    -20.000000     41.000000
 
      1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -2.273758     -2.671841      0.628416     -0.230333
+     1   0 1 0      0.000000     -0.000000      0.000000      0.000000
+     1   0 0 1     -2.272169     -2.679573      0.622051     -0.214646
 
-     2   2 0 0    -20.396046    -11.224929     -9.171118      0.000000
+     2   2 0 0    -20.393930    -11.223937     -9.169993      0.000000
      2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0    -26.399013    -53.204465    -52.040043     78.845495
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -5.963775   -152.877392   -139.475012    286.388629
+     2   0 2 0    -26.411845    -53.224878    -52.061711     78.874745
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -6.002211   -152.861040   -139.453333    286.312162
+
+
+------------------------------------------------------------
+EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:        2         1         0         1         1
+   data(b): 1.05e+06  5.24e+05  0.00e+00  5.24e+05
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used      31 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-3.1D-04 hess= 3.9D-05 energy=   -390.212203 mode=downhill
- new step= 3.91                   predicted energy=   -390.212537
+     step= 1.00 grad=-2.9D-04 hess= 3.5D-05 energy=   -390.212295 mode=restrict
+ new step= 4.00                   predicted energy=   -390.212645
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -4545,13 +4598,13 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 na                  11.0000     0.00000000     0.00000000    -1.92209426
-    2 o                    8.0000     0.00000000    -1.11768076    -0.02374957
-    3 o                    8.0000     0.00000000     1.11768076    -0.02374957
-    4 c                    6.0000     0.00000000     0.00000000     0.57872495
-    5 c                    6.0000     0.00000000     0.00000000     2.05663019
-    6 h                    1.0000     0.00000000    -0.93162191     2.61734036
-    7 h                    1.0000     0.00000000     0.93162191     2.61734036
+    1 na                  11.0000     0.00000000     0.00000000    -1.92142060
+    2 o                    8.0000     0.00000000    -1.11817605    -0.02288769
+    3 o                    8.0000     0.00000000     1.11817605    -0.02288769
+    4 c                    6.0000     0.00000000     0.00000000     0.57947250
+    5 c                    6.0000     0.00000000     0.00000000     2.05662263
+    6 h                    1.0000     0.00000000    -0.93280291     2.61577167
+    7 h                    1.0000     0.00000000     0.93280291     2.61577167
 
       Atomic Mass 
       ----------- 
@@ -4562,13 +4615,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)     171.7833759397
+ Effective nuclear repulsion energy (a.u.)     171.7745149580
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -0.8999221657
+     0.0000000000     0.0000000000    -0.8573981526
 
       Symmetry information
       --------------------
@@ -4621,33 +4674,18 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 11.000  1.755
-    2  8.000  1.720
-    3  8.000  1.720
-    4  6.000  2.000
-    5  6.000  2.000
-    6  1.000  1.300
-    7  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -3.63223148     1.755
-     2    0.00000000   -2.11211037   -0.04488017     1.720
-     3    0.00000000    2.11211037   -0.04488017     1.720
-     4    0.00000000    0.00000000    1.09363158     2.000
-     5    0.00000000    0.00000000    3.88646753     2.000
-     6    0.00000000   -1.76051013    4.94605610     1.300
-     7    0.00000000    1.76051013    4.94605610     1.300
+     1    0.00000000    0.00000000   -3.63095845     1.755
+     2    0.00000000   -2.11304635   -0.04325147     1.720
+     3    0.00000000    2.11304635   -0.04325147     1.720
+     4    0.00000000    0.00000000    1.09504424     2.000
+     5    0.00000000    0.00000000    3.88645324     2.000
+     6    0.00000000   -1.76274191    4.94309170     1.300
+     7    0.00000000    1.76274191    4.94309170     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -4661,8 +4699,23 @@ task dft optimize
     7 (     16,     0 )       0
  number of -cosmo- surface points =      116
  molecular surface =    106.898 angstrom**2
- molecular volume  =     63.490 angstrom**3
+ molecular volume  =     63.488 angstrom**3
  G(cav/disp)       =      1.394 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 11.000  1.755
+    2  8.000  1.720
+    3  8.000  1.720
+    4  6.000  2.000
+    5  6.000  2.000
+    6  1.000  1.300
+    7  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -4679,7 +4732,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -4722,7 +4775,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -4774,160 +4827,172 @@ task dft optimize
     26 b1         27 a1         28 a1         29 b2         30 b1      
     31 b2      
 
-   Time after variat. SCF:     27.9
-   Time prior to 1st pass:     27.9
+   Time after variat. SCF:      9.4
+   Time prior to 1st pass:      9.4
+
+ Integral file          = ./cosmo_h2cco2na_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     15        Max. records in file   = 120109
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.209D+05 #integrals = 1.267D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     3  moved=     7  time=   0.0
+
 
  Grid_pts file          = ./cosmo_h2cco2na_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   = 506625431
+ Max. records in memory =     12        Max. recs in file   =    640537
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -390.1665718030 -5.62D+02  1.76D-03  2.85D-03    28.7
-                                                     1.75D-03  2.75D-03
- d= 0,ls=0.0,diis     2   -390.1694164031 -2.84D-03  4.38D-04  9.89D-04    29.5
-                                                     4.23D-04  9.34D-04
- d= 0,ls=0.0,diis     3   -390.1697885234 -3.72D-04  1.28D-04  1.81D-04    30.2
-                                                     1.21D-04  1.70D-04
- d= 0,ls=0.0,diis     4   -390.1698495174 -6.10D-05  4.04D-05  3.40D-05    31.0
-                                                     4.32D-05  3.66D-05
- d= 0,ls=0.0,diis     5   -390.1698618048 -1.23D-05  1.47D-05  2.55D-06    31.8
-                                                     1.16D-05  1.89D-06
- d= 0,ls=0.0,diis     6   -390.1698629216 -1.12D-06  2.41D-06  1.58D-08    32.5
-                                                     2.71D-06  3.16D-08
- d= 0,ls=0.0,diis     7   -390.1698629490 -2.73D-08  7.17D-07  1.43D-09    33.2
-                                                     9.04D-07  2.11D-09
+ d= 0,ls=0.0,diis     1   -390.1666871644 -5.62D+02  1.73D-03  2.77D-03    10.0
+                                                     1.72D-03  2.68D-03
+ d= 0,ls=0.0,diis     2   -390.1694738239 -2.79D-03  4.30D-04  9.80D-04    10.2
+                                                     4.16D-04  9.31D-04
+ d= 0,ls=0.0,diis     3   -390.1698283076 -3.54D-04  1.31D-04  2.03D-04    10.4
+                                                     1.24D-04  1.91D-04
+ d= 0,ls=0.0,diis     4   -390.1698939735 -6.57D-05  4.21D-05  3.79D-05    10.6
+                                                     4.46D-05  4.03D-05
+ d= 0,ls=0.0,diis     5   -390.1699078865 -1.39D-05  1.44D-05  2.28D-06    10.8
+                                                     1.14D-05  1.68D-06
+ d= 0,ls=0.0,diis     6   -390.1699089153 -1.03D-06  2.25D-06  1.45D-08    10.9
+                                                     2.64D-06  2.88D-08
+ d= 0,ls=0.0,diis     7   -390.1699089403 -2.50D-08  6.99D-07  9.82D-10    11.1
+                                                     8.34D-07  1.41D-09
  Alternative 1
- -atmefc- energy =       0.330794481650
- -elcefc- energy =      -0.409219115562
- -efcefc- energy =       0.039212316956
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.039212316956
- -allefc- energy =      -0.078424633913     -0.078424633913
- -ecos  - energy =       0.370006798606
+ -atmefc- energy =       0.314093796631
+ -elcefc- energy =      -0.392751217036
+ -efcefc- energy =       0.039328710202
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.039328710202
+ -allefc- energy =      -0.078657420405     -0.078657420405
+ -ecos  - energy =       0.353422506833
  Alternative 2
- -atmefc- energy =       0.330794481650
- -elcefc- energy =      -0.409219115562
- -allefc- energy =      -0.078424633913
- -solnrg- energy =      -0.039212316956
- -ecos  - energy =       0.370006798606
+ -atmefc- energy =       0.314093796631
+ -elcefc- energy =      -0.392751217036
+ -allefc- energy =      -0.078657420405
+ -solnrg- energy =      -0.039328710202
+ -ecos  - energy =       0.353422506833
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -390.2090752678 -3.92D-02  1.57D-03  2.49D-03    34.2
-                                                     1.57D-03  2.44D-03
+ d= 0,ls=0.0,diis     1   -390.2092376520 -3.93D-02  1.55D-03  2.44D-03    11.4
+                                                     1.55D-03  2.40D-03
  Alternative 1
- -atmefc- energy =       0.357691869961
- -elcefc- energy =      -0.449842775122
- -efcefc- energy =       0.046075452581
+ -atmefc- energy =       0.336391355788
+ -elcefc- energy =      -0.428534207099
+ -efcefc- energy =       0.046071425655
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.046075452581
- -allefc- energy =      -0.092150905161     -0.092150905161
- -ecos  - energy =       0.403767322541
+ -solnrg- energy =      -0.046071425655
+ -allefc- energy =      -0.092142851311     -0.092142851311
+ -ecos  - energy =       0.382462781444
  Alternative 2
- -atmefc- energy =       0.357691869961
- -elcefc- energy =      -0.449842775122
- -allefc- energy =      -0.092150905161
- -solnrg- energy =      -0.046075452581
- -ecos  - energy =       0.403767322541
- d= 0,ls=0.0,diis     2   -390.2122139616 -3.14D-03  3.58D-04  7.41D-04    35.1
-                                                     3.41D-04  7.12D-04
+ -atmefc- energy =       0.336391355788
+ -elcefc- energy =      -0.428534207099
+ -allefc- energy =      -0.092142851311
+ -solnrg- energy =      -0.046071425655
+ -ecos  - energy =       0.382462781444
+ d= 0,ls=0.0,diis     2   -390.2123215939 -3.08D-03  3.58D-04  7.57D-04    11.6
+                                                     3.41D-04  7.30D-04
  Alternative 1
- -atmefc- energy =       0.346298629158
- -elcefc- energy =      -0.437420241585
- -efcefc- energy =       0.045560806213
+ -atmefc- energy =       0.325790520753
+ -elcefc- energy =      -0.416922351592
+ -efcefc- energy =       0.045565915419
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.045560806213
- -allefc- energy =      -0.091121612426     -0.091121612426
- -ecos  - energy =       0.391859435372
+ -solnrg- energy =      -0.045565915419
+ -allefc- energy =      -0.091131830839     -0.091131830839
+ -ecos  - energy =       0.371356436173
  Alternative 2
- -atmefc- energy =       0.346298629158
- -elcefc- energy =      -0.437420241585
- -allefc- energy =      -0.091121612426
- -solnrg- energy =      -0.045560806213
- -ecos  - energy =       0.391859435372
- d= 0,ls=0.0,diis     3   -390.2124172938 -2.03D-04  1.36D-04  2.87D-04    36.0
-                                                     1.32D-04  2.81D-04
+ -atmefc- energy =       0.325790520753
+ -elcefc- energy =      -0.416922351592
+ -allefc- energy =      -0.091131830839
+ -solnrg- energy =      -0.045565915419
+ -ecos  - energy =       0.371356436173
+ d= 0,ls=0.0,diis     3   -390.2125198316 -1.98D-04  1.38D-04  3.08D-04    11.9
+                                                     1.34D-04  3.03D-04
  Alternative 1
- -atmefc- energy =       0.348878802271
- -elcefc- energy =      -0.440591532067
- -efcefc- energy =       0.045856364898
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.045856364898
- -allefc- energy =      -0.091712729796     -0.091712729796
- -ecos  - energy =       0.394735167169
+ -atmefc- energy =       0.328005524169
+ -elcefc- energy =      -0.419730127525
+ -efcefc- energy =       0.045862301678
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.045862301678
+ -allefc- energy =      -0.091724603356     -0.091724603356
+ -ecos  - energy =       0.373867825847
  Alternative 2
- -atmefc- energy =       0.348878802271
- -elcefc- energy =      -0.440591532067
- -allefc- energy =      -0.091712729796
- -solnrg- energy =      -0.045856364898
- -ecos  - energy =       0.394735167169
- d= 0,ls=0.0,diis     4   -390.2125128284 -9.55D-05  4.25D-05  3.71D-05    36.9
-                                                     4.24D-05  3.69D-05
+ -atmefc- energy =       0.328005524169
+ -elcefc- energy =      -0.419730127525
+ -allefc- energy =      -0.091724603356
+ -solnrg- energy =      -0.045862301678
+ -ecos  - energy =       0.373867825847
+ d= 0,ls=0.0,diis     4   -390.2126227287 -1.03D-04  4.25D-05  3.61D-05    12.1
+                                                     4.21D-05  3.58D-05
  Alternative 1
- -atmefc- energy =       0.349399850326
- -elcefc- energy =      -0.441246613237
- -efcefc- energy =       0.045923381456
+ -atmefc- energy =       0.328475824008
+ -elcefc- energy =      -0.420331407709
+ -efcefc- energy =       0.045927791851
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.045923381456
- -allefc- energy =      -0.091846762911     -0.091846762911
- -ecos  - energy =       0.395323231781
+ -solnrg- energy =      -0.045927791851
+ -allefc- energy =      -0.091855583701     -0.091855583701
+ -ecos  - energy =       0.374403615858
  Alternative 2
- -atmefc- energy =       0.349399850326
- -elcefc- energy =      -0.441246613237
- -allefc- energy =      -0.091846762911
- -solnrg- energy =      -0.045923381456
- -ecos  - energy =       0.395323231781
- d= 0,ls=0.0,diis     5   -390.2125273597 -1.45D-05  1.00D-05  1.16D-06    37.8
-                                                     8.62D-06  9.52D-07
+ -atmefc- energy =       0.328475824008
+ -elcefc- energy =      -0.420331407709
+ -allefc- energy =      -0.091855583701
+ -solnrg- energy =      -0.045927791851
+ -ecos  - energy =       0.374403615858
+ d= 0,ls=0.0,diis     5   -390.2126370353 -1.43D-05  9.95D-06  1.09D-06    12.3
+                                                     8.60D-06  8.96D-07
  Alternative 1
- -atmefc- energy =       0.348958349452
- -elcefc- energy =      -0.440823919762
- -efcefc- energy =       0.045932785155
+ -atmefc- energy =       0.328059122351
+ -elcefc- energy =      -0.419934134655
+ -efcefc- energy =       0.045937506152
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.045932785155
- -allefc- energy =      -0.091865570310     -0.091865570310
- -ecos  - energy =       0.394891134607
+ -solnrg- energy =      -0.045937506152
+ -allefc- energy =      -0.091875012304     -0.091875012304
+ -ecos  - energy =       0.373996628503
  Alternative 2
- -atmefc- energy =       0.348958349452
- -elcefc- energy =      -0.440823919762
- -allefc- energy =      -0.091865570310
- -solnrg- energy =      -0.045932785155
- -ecos  - energy =       0.394891134607
- d= 0,ls=0.0,diis     6   -390.2125278926 -5.33D-07  1.39D-06  1.54D-08    38.7
-                                                     1.59D-06  1.67D-08
+ -atmefc- energy =       0.328059122351
+ -elcefc- energy =      -0.419934134655
+ -allefc- energy =      -0.091875012304
+ -solnrg- energy =      -0.045937506152
+ -ecos  - energy =       0.373996628503
+ d= 0,ls=0.0,diis     6   -390.2126375442 -5.09D-07  1.31D-06  1.45D-08    12.6
+                                                     1.58D-06  1.68D-08
 
 
-         Total DFT energy =     -390.212527892610
-      One electron energy =     -883.001624591780
-           Coulomb energy =      363.966758682237
-    Exchange-Corr. energy =      -43.355929057345
- Nuclear repulsion energy =      171.783375939671
+         Total DFT energy =     -390.212637544154
+      One electron energy =     -882.956507769287
+           Coulomb energy =      363.950796517322
+    Exchange-Corr. energy =      -43.355437878720
+ Nuclear repulsion energy =      171.774514958028
 
-             COSMO energy =        0.394891134607
+             COSMO energy =        0.373996628503
 
- Numeric. integr. density =       40.999999132711
+ Numeric. integr. density =       40.999999083549
 
-     Total iterative time =     10.8s
+     Total iterative time =      3.2s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -390.169862948954
-                 sol phase energy =      -390.212527892610
- (electrostatic) solvation energy =         0.042664943656 (   26.77 kcal/mol)
+                 gas phase energy =      -390.169908940273
+                 sol phase energy =      -390.212637544154
+ (electrostatic) solvation energy =         0.042728603881 (   26.81 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -4943,1487 +5008,1488 @@ task dft optimize
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.843712D+01  Symmetry=a1
-              MO Center= -1.1D-23, -4.2D-22, -1.9D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.843700D+01  Symmetry=a1
+              MO Center= -1.1D-23, -5.1D-21, -1.9D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997728  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909549D+01  Symmetry=b2
-              MO Center= -2.0D-17,  2.1D-10, -2.4D-02, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909511D+01  Symmetry=b2
+              MO Center=  2.5D-35,  5.8D-19, -2.3D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703707  2 O  s                 33     -0.703707  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909542D+01  Symmetry=a1
-              MO Center=  9.0D-21, -2.1D-10, -2.4D-02, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909504D+01  Symmetry=a1
+              MO Center= -1.0D-20,  2.9D-16, -2.3D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703670  2 O  s                 33      0.703670  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027787D+01  Symmetry=a1
-              MO Center=  3.4D-20, -1.6D-17,  5.8D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027748D+01  Symmetry=a1
+              MO Center=  6.6D-20, -9.4D-18,  5.8D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995151  4 C  s                 48      0.036805  4 C  s          
+    47      0.995150  4 C  s                 48      0.036800  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.019597D+01  Symmetry=a1
-              MO Center=  5.2D-21, -3.6D-18,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.019565D+01  Symmetry=a1
+              MO Center=  2.4D-22,  6.1D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.994989  5 C  s                 62      0.035459  5 C  s          
+    61      0.994989  5 C  s                 62      0.035463  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.177066D+00  Symmetry=a1
-              MO Center=  3.2D-17, -1.1D-18, -1.9D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.176948D+00  Symmetry=a1
+              MO Center= -4.0D-17,  3.3D-18, -1.9D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026588  1 Na s                  1     -0.246106  1 Na s          
+     2      1.026589  1 Na s                  1     -0.246106  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.111918D+00  Symmetry=a1
-              MO Center= -9.8D-16, -6.7D-16, -1.8D+00, r^2= 4.3D-01
+ Vector    7  Occ=1.000000D+00  E=-1.111800D+00  Symmetry=a1
+              MO Center=  1.1D-15,  1.0D-15, -1.8D+00, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.970122  1 Na pz                24      0.058752  2 O  s          
-    38      0.058752  3 O  s                 20      0.054215  2 O  s          
-    34      0.054215  3 O  s                 48      0.044414  4 C  s          
-    19     -0.026489  2 O  s                 33     -0.026489  3 O  s          
+     5      0.970485  1 Na pz                24      0.058359  2 O  s          
+    38      0.058359  3 O  s                 20      0.053759  2 O  s          
+    34      0.053759  3 O  s                 48      0.044006  4 C  s          
+    19     -0.026281  2 O  s                 33     -0.026281  3 O  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.109834D+00  Symmetry=b1
-              MO Center=  7.6D-16, -5.9D-18, -1.9D+00, r^2= 2.4D-01
+ Vector    8  Occ=1.000000D+00  E=-1.109697D+00  Symmetry=b1
+              MO Center= -8.8D-16,  3.5D-18, -1.9D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.995898  1 Na px         
+     3      0.995901  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.108848D+00  Symmetry=b2
-              MO Center= -2.8D-17,  3.4D-16, -1.9D+00, r^2= 2.5D-01
+ Vector    9  Occ=1.000000D+00  E=-1.108707D+00  Symmetry=b2
+              MO Center=  2.2D-17, -2.9D-16, -1.9D+00, r^2= 2.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.993933  1 Na py         
+     4      0.993943  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.030629D+00  Symmetry=a1
-              MO Center=  2.2D-17,  9.0D-15,  8.0D-02, r^2= 1.3D+00
+ Vector   10  Occ=1.000000D+00  E=-1.029960D+00  Symmetry=a1
+              MO Center=  2.7D-17,  9.4D-15,  8.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.276740  2 O  s                 34      0.276740  3 O  s          
-    24      0.269269  2 O  s                 38      0.269269  3 O  s          
-    48      0.254630  4 C  s                  5     -0.221502  1 Na pz         
-    47     -0.132900  4 C  s                 19     -0.128110  2 O  s          
-    33     -0.128110  3 O  s                 22      0.098992  2 O  py         
+    20      0.276855  2 O  s                 34      0.276855  3 O  s          
+    24      0.269645  2 O  s                 38      0.269645  3 O  s          
+    48      0.254726  4 C  s                  5     -0.219905  1 Na pz         
+    47     -0.132870  4 C  s                 19     -0.128173  2 O  s          
+    33     -0.128173  3 O  s                 22      0.098950  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.388085D-01  Symmetry=b2
-              MO Center= -9.0D-31, -9.0D-15,  1.3D-01, r^2= 1.3D+00
+ Vector   11  Occ=1.000000D+00  E=-9.382646D-01  Symmetry=b2
+              MO Center= -2.3D-16, -1.0D-14,  1.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.335431  2 O  s                 38     -0.335431  3 O  s          
-    20      0.330786  2 O  s                 34     -0.330786  3 O  s          
-    50     -0.259299  4 C  py                19     -0.151747  2 O  s          
-    33      0.151747  3 O  s                 22      0.077297  2 O  py         
-    36      0.077297  3 O  py                 4      0.058381  1 Na py         
+    24      0.335610  2 O  s                 38     -0.335610  3 O  s          
+    20      0.330822  2 O  s                 34     -0.330822  3 O  s          
+    50     -0.259101  4 C  py                19     -0.151761  2 O  s          
+    33      0.151761  3 O  s                 22      0.077243  2 O  py         
+    36      0.077243  3 O  py                 4      0.058275  1 Na py         
 
- Vector   12  Occ=1.000000D+00  E=-7.149191D-01  Symmetry=a1
-              MO Center= -3.3D-18,  1.0D-15,  1.7D+00, r^2= 1.3D+00
+ Vector   12  Occ=1.000000D+00  E=-7.146456D-01  Symmetry=a1
+              MO Center=  1.4D-16,  7.4D-16,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.377308  5 C  s                 66      0.375330  5 C  s          
-    51      0.211860  4 C  pz                61     -0.191843  5 C  s          
-    48      0.120783  4 C  s                 75      0.120806  6 H  s          
-    77      0.120806  7 H  s                 24     -0.111911  2 O  s          
-    38     -0.111911  3 O  s                 20     -0.093359  2 O  s          
+    62      0.377352  5 C  s                 66      0.375222  5 C  s          
+    51      0.211943  4 C  pz                61     -0.191838  5 C  s          
+    48      0.120916  4 C  s                 75      0.120778  6 H  s          
+    77      0.120778  7 H  s                 24     -0.111956  2 O  s          
+    38     -0.111956  3 O  s                 20     -0.093485  2 O  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.128821D-01  Symmetry=a1
-              MO Center= -4.0D-17,  1.4D-15,  1.2D+00, r^2= 2.7D+00
+ Vector   13  Occ=1.000000D+00  E=-5.125043D-01  Symmetry=a1
+              MO Center= -3.2D-17,  5.7D-16,  1.2D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65      0.309574  5 C  pz                48     -0.269205  4 C  s          
-    52     -0.244182  4 C  s                 24      0.221736  2 O  s          
-    38      0.221736  3 O  s                 20      0.143689  2 O  s          
-    34      0.143689  3 O  s                 66      0.135192  5 C  s          
-    22     -0.133607  2 O  py                36      0.133607  3 O  py         
+    65      0.309330  5 C  pz                48     -0.269516  4 C  s          
+    52     -0.242539  4 C  s                 24      0.221739  2 O  s          
+    38      0.221739  3 O  s                 20      0.143719  2 O  s          
+    34      0.143719  3 O  s                 22     -0.134014  2 O  py         
+    36      0.134014  3 O  py                66      0.134293  5 C  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.448673D-01  Symmetry=b2
-              MO Center= -4.3D-16,  2.2D-14,  1.3D+00, r^2= 2.8D+00
+ Vector   14  Occ=1.000000D+00  E=-4.447174D-01  Symmetry=b2
+              MO Center= -1.9D-16, -1.4D-14,  1.3D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.365325  5 C  py                50      0.225288  4 C  py         
-    75     -0.175774  6 H  s                 77      0.175774  7 H  s          
-    23     -0.174425  2 O  pz                37      0.174425  3 O  pz         
-    68      0.169845  5 C  py                24      0.168345  2 O  s          
-    38     -0.168345  3 O  s                 22     -0.129668  2 O  py         
+    64      0.365883  5 C  py                50      0.224743  4 C  py         
+    75     -0.176174  6 H  s                 77      0.176174  7 H  s          
+    23     -0.173959  2 O  pz                37      0.173959  3 O  pz         
+    68      0.169618  5 C  py                24      0.167578  2 O  s          
+    38     -0.167578  3 O  s                 22     -0.129281  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.390759D-01  Symmetry=a1
-              MO Center=  3.3D-16, -9.1D-15,  5.1D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.385986D-01  Symmetry=a1
+              MO Center= -4.0D-19,  1.7D-14,  5.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.340796  4 C  pz                22     -0.304282  2 O  py         
-    36      0.304282  3 O  py                65     -0.232733  5 C  pz         
-    24      0.206310  2 O  s                 38      0.206310  3 O  s          
-    26     -0.176626  2 O  py                40      0.176626  3 O  py         
-    69     -0.124664  5 C  pz                20      0.114531  2 O  s          
+    51      0.341119  4 C  pz                22     -0.304055  2 O  py         
+    36      0.304055  3 O  py                65     -0.233295  5 C  pz         
+    24      0.205823  2 O  s                 38      0.205823  3 O  s          
+    26     -0.176637  2 O  py                40      0.176637  3 O  py         
+    69     -0.125485  5 C  pz                20      0.114239  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-4.107833D-01  Symmetry=b1
-              MO Center= -2.8D-16,  9.4D-18,  3.8D-01, r^2= 1.7D+00
+ Vector   16  Occ=1.000000D+00  E=-4.100893D-01  Symmetry=b1
+              MO Center= -1.5D-16,  6.2D-15,  3.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.366866  4 C  px                21      0.305091  2 O  px         
-    35      0.305091  3 O  px                25      0.187212  2 O  px         
-    39      0.187212  3 O  px                53      0.186727  4 C  px         
-    63      0.165647  5 C  px                67      0.100226  5 C  px         
+    49      0.366778  4 C  px                21      0.305202  2 O  px         
+    35      0.305202  3 O  px                25      0.187688  2 O  px         
+    39      0.187688  3 O  px                53      0.185615  4 C  px         
+    63      0.166035  5 C  px                67      0.100643  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.907650D-01  Symmetry=b2
-              MO Center=  2.6D-16, -5.2D-15,  8.8D-01, r^2= 3.1D+00
+ Vector   17  Occ=1.000000D+00  E=-3.904833D-01  Symmetry=b2
+              MO Center= -4.2D-31, -2.0D-15,  8.7D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.289752  4 C  py                64     -0.283738  5 C  py         
-    22     -0.248201  2 O  py                36     -0.248201  3 O  py         
-    23     -0.188795  2 O  pz                37      0.188795  3 O  pz         
-    75      0.161684  6 H  s                 77     -0.161684  7 H  s          
-    76      0.152883  6 H  s                 78     -0.152883  7 H  s          
+    50      0.290124  4 C  py                64     -0.283021  5 C  py         
+    22     -0.248482  2 O  py                36     -0.248482  3 O  py         
+    23     -0.189058  2 O  pz                37      0.189058  3 O  pz         
+    75      0.161445  6 H  s                 77     -0.161445  7 H  s          
+    76      0.153002  6 H  s                 78     -0.153002  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.679529D-01  Symmetry=a1
-              MO Center= -3.2D-17,  6.6D-15,  2.2D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.675222D-01  Symmetry=a1
+              MO Center= -3.6D-17,  2.8D-14,  2.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.402856  2 O  pz                37      0.402856  3 O  pz         
-    27      0.281380  2 O  pz                41      0.281380  3 O  pz         
-    65      0.244657  5 C  pz                66     -0.236819  5 C  s          
-     6     -0.183815  1 Na s                 51     -0.130357  4 C  pz         
-    69      0.116060  5 C  pz                76      0.099877  6 H  s          
+    23      0.402882  2 O  pz                37      0.402882  3 O  pz         
+    27      0.281393  2 O  pz                41      0.281393  3 O  pz         
+    65      0.244344  5 C  pz                66     -0.236948  5 C  s          
+     6     -0.184102  1 Na s                 51     -0.130317  4 C  pz         
+    69      0.116562  5 C  pz                76      0.099839  6 H  s          
 
- Vector   19  Occ=1.000000D+00  E=-2.654896D-01  Symmetry=a2
-              MO Center= -6.2D-15, -1.2D-14, -1.3D-02, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.651416D-01  Symmetry=a2
+              MO Center=  3.1D-16, -6.3D-15, -1.2D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.456792  2 O  px                35     -0.456792  3 O  px         
-    25      0.356296  2 O  px                39     -0.356296  3 O  px         
-    56     -0.041406  4 C  d -2       
+    21      0.456728  2 O  px                35     -0.456728  3 O  px         
+    25      0.356349  2 O  px                39     -0.356349  3 O  px         
+    56     -0.041351  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.452440D-01  Symmetry=b2
-              MO Center=  6.2D-15, -1.7D-14,  7.5D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.448375D-01  Symmetry=b2
+              MO Center=  1.4D-31, -3.0D-14,  7.6D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.333805  2 O  pz                37      0.333805  3 O  pz         
-    22      0.324008  2 O  py                36      0.324008  3 O  py         
-    26      0.262001  2 O  py                40      0.262001  3 O  py         
-    27     -0.226369  2 O  pz                41      0.226369  3 O  pz         
-    54      0.149984  4 C  py                64     -0.074733  5 C  py         
+    23     -0.333944  2 O  pz                37      0.333944  3 O  pz         
+    22      0.323856  2 O  py                36      0.323856  3 O  py         
+    26      0.261857  2 O  py                40      0.261857  3 O  py         
+    27     -0.226450  2 O  pz                41      0.226450  3 O  pz         
+    54      0.149793  4 C  py                64     -0.074627  5 C  py         
 
- Vector   21  Occ=1.000000D+00  E=-2.327138D-01  Symmetry=b1
-              MO Center= -2.4D-15,  1.0D-14,  1.7D+00, r^2= 1.9D+00
+ Vector   21  Occ=1.000000D+00  E=-2.323638D-01  Symmetry=b1
+              MO Center= -6.0D-17, -1.3D-16,  1.7D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.553149  5 C  px                67      0.471657  5 C  px         
-    21     -0.202118  2 O  px                35     -0.202118  3 O  px         
-    25     -0.151044  2 O  px                39     -0.151044  3 O  px         
-     7     -0.047061  1 Na px                59     -0.031676  4 C  d  1       
-    49      0.030975  4 C  px         
+    63      0.553120  5 C  px                67      0.471732  5 C  px         
+    21     -0.202249  2 O  px                35     -0.202249  3 O  px         
+    25     -0.151067  2 O  px                39     -0.151067  3 O  px         
+     7     -0.046986  1 Na px                59     -0.031655  4 C  d  1       
+    49      0.031206  4 C  px         
 
- Vector   22  Occ=0.000000D+00  E=-3.302624D-03  Symmetry=a1
-              MO Center=  8.7D-15,  2.1D-15, -2.2D+00, r^2= 9.2D+00
+ Vector   22  Occ=0.000000D+00  E=-3.314248D-03  Symmetry=a1
+              MO Center= -1.3D-15,  6.2D-15, -2.2D+00, r^2= 9.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.163271  1 Na s                 66     -0.203231  5 C  s          
-     2     -0.197135  1 Na s                 24     -0.133940  2 O  s          
-    38     -0.133940  3 O  s                  6     -0.115122  1 Na s          
-     9     -0.112348  1 Na pz                23      0.064619  2 O  pz         
-    37      0.064619  3 O  pz                20     -0.061067  2 O  s          
+    10      1.159256  1 Na s                 66     -0.202042  5 C  s          
+     2     -0.196803  1 Na s                 24     -0.131827  2 O  s          
+    38     -0.131827  3 O  s                  6     -0.111815  1 Na s          
+     9     -0.111645  1 Na pz                23      0.064855  2 O  pz         
+    37      0.064855  3 O  pz                20     -0.060614  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.845353D-02  Symmetry=b1
-              MO Center= -3.7D-15,  6.7D-16, -1.9D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.857008D-02  Symmetry=b1
+              MO Center=  4.8D-15,  5.7D-16, -1.9D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.022564  1 Na px                49     -0.155934  4 C  px         
-    53     -0.154556  4 C  px                 3     -0.058542  1 Na px         
-    67      0.050396  5 C  px                 7     -0.029811  1 Na px         
+    11      1.022740  1 Na px                49     -0.155584  4 C  px         
+    53     -0.155094  4 C  px                 3     -0.058499  1 Na px         
+    67      0.050616  5 C  px                 7     -0.030040  1 Na px         
 
- Vector   24  Occ=0.000000D+00  E= 2.935674D-02  Symmetry=b2
-              MO Center= -5.3D-16,  1.1D-14, -2.0D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.932458D-02  Symmetry=b2
+              MO Center=  8.6D-17, -4.5D-16, -2.0D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.092733  1 Na py                24      0.112385  2 O  s          
-    38     -0.112385  3 O  s                  8     -0.100381  1 Na py         
-    26     -0.052777  2 O  py                40     -0.052777  3 O  py         
-    50      0.052518  4 C  py                22     -0.050300  2 O  py         
-    36     -0.050300  3 O  py                20      0.048710  2 O  s          
+    12      1.092708  1 Na py                24      0.112168  2 O  s          
+    38     -0.112168  3 O  s                  8     -0.100218  1 Na py         
+    26     -0.052825  2 O  py                40     -0.052825  3 O  py         
+    50      0.052637  4 C  py                22     -0.050299  2 O  py         
+    36     -0.050299  3 O  py                20      0.048749  2 O  s          
 
- Vector   25  Occ=0.000000D+00  E= 3.454528D-02  Symmetry=a1
-              MO Center= -2.3D-16, -1.3D-14, -1.6D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.474705D-02  Symmetry=a1
+              MO Center= -3.0D-15, -5.6D-15, -1.6D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.226848  1 Na pz                10      0.460643  1 Na s          
-     6     -0.379095  1 Na s                  9     -0.249895  1 Na pz         
-    66     -0.248985  5 C  s                 24     -0.171375  2 O  s          
-    38     -0.171375  3 O  s                 55     -0.137846  4 C  pz         
-    69     -0.102096  5 C  pz                76      0.093749  6 H  s          
+    13      1.226966  1 Na pz                10      0.469162  1 Na s          
+     6     -0.378161  1 Na s                  9     -0.249320  1 Na pz         
+    66     -0.250529  5 C  s                 24     -0.171328  2 O  s          
+    38     -0.171328  3 O  s                 55     -0.135605  4 C  pz         
+    69     -0.100576  5 C  pz                76      0.093359  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.256217D-02  Symmetry=b1
-              MO Center=  2.6D-16,  8.8D-16,  5.0D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 8.308287D-02  Symmetry=b1
+              MO Center=  2.5D-16,  1.2D-15,  5.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.639306  4 C  px                49      0.573982  4 C  px         
-    67     -0.350751  5 C  px                25     -0.343574  2 O  px         
-    39     -0.343574  3 O  px                21     -0.299484  2 O  px         
-    35     -0.299484  3 O  px                11      0.263634  1 Na px         
-    63     -0.229374  5 C  px                 7     -0.169975  1 Na px         
+    53      0.638459  4 C  px                49      0.574879  4 C  px         
+    67     -0.351123  5 C  px                25     -0.343167  2 O  px         
+    39     -0.343167  3 O  px                21     -0.299149  2 O  px         
+    35     -0.299149  3 O  px                11      0.263649  1 Na px         
+    63     -0.228932  5 C  px                 7     -0.169953  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.344261D-01  Symmetry=a1
-              MO Center=  4.4D-15, -3.4D-15, -3.0D+00, r^2= 9.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.343210D-01  Symmetry=a1
+              MO Center= -1.0D-15, -7.8D-16, -3.0D+00, r^2= 9.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.952488  1 Na s                 10     -1.682869  1 Na s          
-     9     -0.475281  1 Na pz                13      0.391008  1 Na pz         
-    66      0.130186  5 C  s                 52      0.096763  4 C  s          
-     5      0.084954  1 Na pz                76     -0.080585  6 H  s          
-    78     -0.080585  7 H  s                 23      0.073978  2 O  pz         
+     6      1.950084  1 Na s                 10     -1.682624  1 Na s          
+     9     -0.480219  1 Na pz                13      0.392304  1 Na pz         
+    66      0.128147  5 C  s                 52      0.095839  4 C  s          
+     5      0.085617  1 Na pz                76     -0.077926  6 H  s          
+    78     -0.077926  7 H  s                 23      0.073565  2 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.498833D-01  Symmetry=a1
-              MO Center= -7.9D-16, -7.7D-14,  2.4D+00, r^2= 4.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.500553D-01  Symmetry=a1
+              MO Center=  1.3D-16,  2.4D-18,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.816160  5 C  s                 76     -1.410035  6 H  s          
-    78     -1.410035  7 H  s                 69      0.698611  5 C  pz         
-    10      0.362645  1 Na s                 13      0.261507  1 Na pz         
-    65      0.242443  5 C  pz                 6     -0.188767  1 Na s          
-    62      0.176554  5 C  s                 61     -0.121615  5 C  s          
+    66      1.817017  5 C  s                 76     -1.408226  6 H  s          
+    78     -1.408226  7 H  s                 69      0.693605  5 C  pz         
+    10      0.359324  1 Na s                 13      0.261924  1 Na pz         
+    65      0.243319  5 C  pz                 6     -0.184478  1 Na s          
+    62      0.176235  5 C  s                 61     -0.121616  5 C  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.676211D-01  Symmetry=b2
-              MO Center=  8.4D-16,  6.4D-14,  1.1D+00, r^2= 8.9D+00
+ Vector   29  Occ=0.000000D+00  E= 1.677610D-01  Symmetry=b2
+              MO Center= -6.4D-16,  3.6D-15,  1.1D+00, r^2= 8.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.299204  6 H  s                 78     -1.299204  7 H  s          
-    68      1.181280  5 C  py                 8      0.814816  1 Na py         
-    12     -0.450157  1 Na py                64      0.344548  5 C  py         
-    54     -0.169313  4 C  py                 4     -0.126783  1 Na py         
-    50      0.104363  4 C  py                24      0.068636  2 O  s          
+    76      1.300246  6 H  s                 78     -1.300246  7 H  s          
+    68      1.183466  5 C  py                 8      0.815332  1 Na py         
+    12     -0.450323  1 Na py                64      0.344420  5 C  py         
+    54     -0.170958  4 C  py                 4     -0.126834  1 Na py         
+    50      0.104533  4 C  py                75      0.068453  6 H  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.782094D-01  Symmetry=b1
-              MO Center= -1.2D-15,  1.5D-16, -1.9D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.783991D-01  Symmetry=b1
+              MO Center= -2.1D-16, -3.4D-18, -1.9D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.384076  1 Na px                11     -0.857070  1 Na px         
-     3     -0.222880  1 Na px                25     -0.105991  2 O  px         
-    39     -0.105991  3 O  px                21     -0.098184  2 O  px         
-    35     -0.098184  3 O  px                53      0.060244  4 C  px         
-    63      0.040627  5 C  px                49      0.030469  4 C  px         
+     7      1.384005  1 Na px                11     -0.856936  1 Na px         
+     3     -0.222879  1 Na px                25     -0.105636  2 O  px         
+    39     -0.105636  3 O  px                21     -0.098016  2 O  px         
+    35     -0.098016  3 O  px                53      0.059854  4 C  px         
+    63      0.040533  5 C  px                49      0.030639  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.015629D-01  Symmetry=b2
-              MO Center= -9.5D-16,  1.5D-14, -6.4D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.017089D-01  Symmetry=b2
+              MO Center=  5.5D-17,  4.2D-15, -6.3D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.211639  1 Na py                76     -0.964672  6 H  s          
-    78      0.964672  7 H  s                 68     -0.844242  5 C  py         
-    12     -0.715687  1 Na py                64     -0.261298  5 C  py         
-     4     -0.178907  1 Na py                24      0.171557  2 O  s          
-    38     -0.171557  3 O  s                 54      0.137070  4 C  py         
+     8      1.211174  1 Na py                76     -0.966909  6 H  s          
+    78      0.966909  7 H  s                 68     -0.847433  5 C  py         
+    12     -0.715783  1 Na py                64     -0.261572  5 C  py         
+     4     -0.178861  1 Na py                24      0.173131  2 O  s          
+    38     -0.173131  3 O  s                 54      0.140163  4 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.323164D-01  Symmetry=a1
-              MO Center= -6.4D-15, -6.7D-15, -6.4D-01, r^2= 8.1D+00
+ Vector   32  Occ=0.000000D+00  E= 2.325426D-01  Symmetry=a1
+              MO Center= -3.0D-16, -1.1D-14, -6.6D-01, r^2= 8.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.476554  1 Na pz                52      1.456321  4 C  s          
-    66     -1.344405  5 C  s                 69      1.074133  5 C  pz         
-    55      1.018786  4 C  pz                 6      0.963440  1 Na s          
-    13     -0.700876  1 Na pz                10     -0.530900  1 Na s          
-    24     -0.380413  2 O  s                 38     -0.380413  3 O  s          
+     9      1.479618  1 Na pz                52      1.443193  4 C  s          
+    66     -1.343309  5 C  s                 69      1.068074  5 C  pz         
+    55      1.018468  4 C  pz                 6      0.973307  1 Na s          
+    13     -0.702703  1 Na pz                10     -0.537262  1 Na s          
+    24     -0.377366  2 O  s                 38     -0.377366  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.821301D-01  Symmetry=a1
-              MO Center=  6.6D-16, -1.4D-15,  6.8D-01, r^2= 5.9D+00
+ Vector   33  Occ=0.000000D+00  E= 2.822967D-01  Symmetry=a1
+              MO Center= -1.1D-16,  1.7D-16,  7.0D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.722763  4 C  s                 69      1.840499  5 C  pz         
-    66     -1.346012  5 C  s                 55      1.074841  4 C  pz         
-     9     -0.819584  1 Na pz                 6     -0.554289  1 Na s          
-    76     -0.409141  6 H  s                 78     -0.409141  7 H  s          
-    13      0.382131  1 Na pz                27     -0.366973  2 O  pz         
+    52      2.731197  4 C  s                 69      1.850564  5 C  pz         
+    66     -1.360538  5 C  s                 55      1.086452  4 C  pz         
+     9     -0.808601  1 Na pz                 6     -0.548757  1 Na s          
+    76     -0.406442  6 H  s                 78     -0.406442  7 H  s          
+    13      0.377633  1 Na pz                27     -0.366126  2 O  pz         
 
- Vector   34  Occ=0.000000D+00  E= 3.777884D-01  Symmetry=a1
-              MO Center= -3.5D-16, -1.1D-13, -1.5D-01, r^2= 3.6D+00
+ Vector   34  Occ=0.000000D+00  E= 3.779376D-01  Symmetry=a1
+              MO Center= -1.7D-16, -1.8D-13, -1.4D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.907758  4 C  pz                52     -1.619406  4 C  s          
-    24      1.059872  2 O  s                 38      1.059872  3 O  s          
-    66     -0.946687  5 C  s                 69      0.918522  5 C  pz         
-    26      0.778062  2 O  py                40     -0.778062  3 O  py         
-    51      0.406430  4 C  pz                 9      0.339864  1 Na pz         
+    55      1.903189  4 C  pz                52     -1.613669  4 C  s          
+    24      1.057482  2 O  s                 38      1.057482  3 O  s          
+    66     -0.945061  5 C  s                 69      0.916949  5 C  pz         
+    26      0.777199  2 O  py                40     -0.777199  3 O  py         
+    51      0.406271  4 C  pz                 9      0.336667  1 Na pz         
 
- Vector   35  Occ=0.000000D+00  E= 3.854027D-01  Symmetry=b2
-              MO Center=  2.9D-17,  1.3D-13,  6.8D-01, r^2= 4.6D+00
+ Vector   35  Occ=0.000000D+00  E= 3.859815D-01  Symmetry=b2
+              MO Center= -4.0D-29,  1.9D-13,  6.7D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.622738  4 C  py                24      1.587160  2 O  s          
-    38     -1.587160  3 O  s                 68     -0.969526  5 C  py         
-    76     -0.775795  6 H  s                 78      0.775795  7 H  s          
-    26      0.490996  2 O  py                40      0.490996  3 O  py         
-    27      0.471217  2 O  pz                41     -0.471217  3 O  pz         
+    54      2.621218  4 C  py                24      1.586804  2 O  s          
+    38     -1.586804  3 O  s                 68     -0.971732  5 C  py         
+    76     -0.774625  6 H  s                 78      0.774625  7 H  s          
+    26      0.492049  2 O  py                40      0.492049  3 O  py         
+    27      0.470447  2 O  pz                41     -0.470447  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.150202D-01  Symmetry=a2
-              MO Center=  6.4D-16,  1.2D-15, -1.9D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.151629D-01  Symmetry=a2
+              MO Center=  5.7D-16,  8.8D-16, -1.9D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.999744  1 Na d -2              21      0.101258  2 O  px         
-    35     -0.101258  3 O  px                25      0.032118  2 O  px         
-    39     -0.032118  3 O  px         
+    14      0.999714  1 Na d -2              21      0.101355  2 O  px         
+    35     -0.101355  3 O  px                25      0.032057  2 O  px         
+    39     -0.032057  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.213275D-01  Symmetry=b1
-              MO Center=  1.4D-15,  3.9D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.214517D-01  Symmetry=b1
+              MO Center=  3.8D-15,  3.3D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.969981  1 Na d  1              53     -0.248936  4 C  px         
-    49      0.229083  4 C  px                21      0.140197  2 O  px         
-    35      0.140197  3 O  px                25      0.116785  2 O  px         
-    39      0.116785  3 O  px                67      0.070440  5 C  px         
-    63     -0.035214  5 C  px                31     -0.028905  2 O  d  1       
+    17      0.970533  1 Na d  1              53     -0.246348  4 C  px         
+    49      0.227478  4 C  px                21      0.140301  2 O  px         
+    35      0.140301  3 O  px                25      0.116428  2 O  px         
+    39      0.116428  3 O  px                67      0.070371  5 C  px         
+    63     -0.035908  5 C  px                31     -0.028885  2 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.233078D-01  Symmetry=a1
-              MO Center=  2.7D-16, -9.2D-15, -1.5D+00, r^2= 4.2D+00
+ Vector   38  Occ=0.000000D+00  E= 4.234870D-01  Symmetry=a1
+              MO Center= -2.9D-15, -5.6D-15, -1.5D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.920776  1 Na d  2              55      0.864271  4 C  pz         
-    69      0.745406  5 C  pz                66     -0.601111  5 C  s          
-    24      0.405118  2 O  s                 38      0.405118  3 O  s          
-    26      0.281547  2 O  py                40     -0.281547  3 O  py         
-    51      0.265207  4 C  pz                16      0.247194  1 Na d  0       
+    18      0.921036  1 Na d  2              55      0.859594  4 C  pz         
+    69      0.742488  5 C  pz                66     -0.598590  5 C  s          
+    24      0.402158  2 O  s                 38      0.402158  3 O  s          
+    26      0.280090  2 O  py                40     -0.280090  3 O  py         
+    51      0.263839  4 C  pz                16      0.247415  1 Na d  0       
 
- Vector   39  Occ=0.000000D+00  E= 5.379244D-01  Symmetry=b1
-              MO Center=  3.3D-16, -1.2D-16,  1.8D+00, r^2= 2.5D+00
+ Vector   39  Occ=0.000000D+00  E= 5.384660D-01  Symmetry=b1
+              MO Center=  1.2D-16,  7.0D-17,  1.8D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67     -1.009760  5 C  px                63      0.979932  5 C  px         
-    49      0.367986  4 C  px                53     -0.256217  4 C  px         
-    11      0.153504  1 Na px                17     -0.096833  1 Na d  1       
-     7     -0.057963  1 Na px                21      0.045545  2 O  px         
-    35      0.045545  3 O  px                73      0.026880  5 C  d  1       
+    67     -1.013749  5 C  px                63      0.981589  5 C  px         
+    49      0.363713  4 C  px                53     -0.249016  4 C  px         
+    11      0.153002  1 Na px                17     -0.094137  1 Na d  1       
+     7     -0.058557  1 Na px                21      0.045994  2 O  px         
+    35      0.045994  3 O  px                73      0.026979  5 C  d  1       
 
- Vector   40  Occ=0.000000D+00  E= 5.515890D-01  Symmetry=b2
-              MO Center=  4.4D-17, -3.3D-14, -1.5D+00, r^2= 4.2D+00
+ Vector   40  Occ=0.000000D+00  E= 5.516232D-01  Symmetry=b2
+              MO Center= -1.1D-16, -3.3D-14, -1.5D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.233320  1 Na d -1              54     -0.989662  4 C  py         
-     8      0.509284  1 Na py                27     -0.443139  2 O  pz         
-    41      0.443139  3 O  pz                23     -0.237003  2 O  pz         
-    37      0.237003  3 O  pz                76      0.200212  6 H  s          
-    78     -0.200212  7 H  s                 24     -0.158910  2 O  s          
+    15      1.232770  1 Na d -1              54     -0.994151  4 C  py         
+     8      0.509606  1 Na py                27     -0.444372  2 O  pz         
+    41      0.444372  3 O  pz                23     -0.237793  2 O  pz         
+    37      0.237793  3 O  pz                76      0.202844  6 H  s          
+    78     -0.202844  7 H  s                 24     -0.162132  2 O  s          
 
- Vector   41  Occ=0.000000D+00  E= 5.748042D-01  Symmetry=a1
-              MO Center=  7.3D-16,  4.2D-14,  7.1D-01, r^2= 6.4D+00
+ Vector   41  Occ=0.000000D+00  E= 5.746042D-01  Symmetry=a1
+              MO Center= -1.6D-18,  4.0D-14,  6.8D-01, r^2= 6.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.570777  5 C  pz                55      1.014214  4 C  pz         
-     9      0.959591  1 Na pz                16      0.852182  1 Na d  0       
-    52      0.840075  4 C  s                  6      0.824719  1 Na s          
-    65     -0.652647  5 C  pz                66     -0.509764  5 C  s          
-    48     -0.351743  4 C  s                 18     -0.312824  1 Na d  2       
+    69      1.555035  5 C  pz                55      1.007960  4 C  pz         
+     9      0.965483  1 Na pz                16      0.856906  1 Na d  0       
+     6      0.828561  1 Na s                 52      0.824777  4 C  s          
+    65     -0.648579  5 C  pz                66     -0.502581  5 C  s          
+    48     -0.354286  4 C  s                 18     -0.314832  1 Na d  2       
 
- Vector   42  Occ=0.000000D+00  E= 5.874179D-01  Symmetry=a1
-              MO Center=  7.1D-16,  1.6D-14,  3.3D-02, r^2= 4.8D+00
+ Vector   42  Occ=0.000000D+00  E= 5.875831D-01  Symmetry=a1
+              MO Center= -4.4D-16,  7.5D-15,  5.2D-02, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.837984  1 Na d  0              52     -0.837633  4 C  s          
-    69     -0.769568  5 C  pz                 9      0.710157  1 Na pz         
-    51      0.598038  4 C  pz                65      0.549833  5 C  pz         
-     6      0.545888  1 Na s                 27      0.298178  2 O  pz         
-    41      0.298178  3 O  pz                48     -0.266869  4 C  s          
+    16      0.834514  1 Na d  0              52     -0.836501  4 C  s          
+    69     -0.771056  5 C  pz                 9      0.706932  1 Na pz         
+    51      0.599444  4 C  pz                65      0.553997  5 C  pz         
+     6      0.541793  1 Na s                 27      0.295924  2 O  pz         
+    41      0.295924  3 O  pz                48     -0.262030  4 C  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.457803D-01  Symmetry=b2
-              MO Center= -1.7D-16,  8.6D-15,  5.9D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.461944D-01  Symmetry=b2
+              MO Center=  1.7D-17,  1.1D-14,  5.9D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54     -1.094653  4 C  py                50      1.052235  4 C  py         
-    24     -0.383540  2 O  s                 38      0.383540  3 O  s          
-    68     -0.283220  5 C  py                22      0.251595  2 O  py         
-    36      0.251595  3 O  py                76     -0.228834  6 H  s          
-    78      0.228834  7 H  s                 57      0.135052  4 C  d -1       
+    54     -1.108190  4 C  py                50      1.051940  4 C  py         
+    24     -0.389480  2 O  s                 38      0.389480  3 O  s          
+    68     -0.276715  5 C  py                22      0.251454  2 O  py         
+    36      0.251454  3 O  py                76     -0.225993  6 H  s          
+    78      0.225993  7 H  s                 57      0.134779  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.641849D-01  Symmetry=b1
-              MO Center=  5.5D-18, -3.8D-16,  7.8D-01, r^2= 3.3D+00
+ Vector   44  Occ=0.000000D+00  E= 6.652701D-01  Symmetry=b1
+              MO Center= -3.3D-16, -1.0D-15,  7.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.665650  4 C  px                49     -0.911908  4 C  px         
-    67     -0.910545  5 C  px                17      0.390691  1 Na d  1       
-    63      0.383866  5 C  px                25     -0.203284  2 O  px         
-    39     -0.203284  3 O  px                 7     -0.196168  1 Na px         
-    28     -0.052562  2 O  d -2              42      0.052562  3 O  d -2       
+    53      1.667293  4 C  px                49     -0.913617  4 C  px         
+    67     -0.906413  5 C  px                17      0.390095  1 Na d  1       
+    63      0.379610  5 C  px                25     -0.203045  2 O  px         
+    39     -0.203045  3 O  px                 7     -0.196308  1 Na px         
+    28     -0.052565  2 O  d -2              42      0.052565  3 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 6.898554D-01  Symmetry=a1
-              MO Center= -3.0D-15, -2.5D-14,  1.3D+00, r^2= 3.3D+00
+ Vector   45  Occ=0.000000D+00  E= 6.902956D-01  Symmetry=a1
+              MO Center=  1.9D-16, -1.7D-14,  1.3D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.289904  4 C  s                 66      1.034915  5 C  s          
-    48     -0.935697  4 C  s                 62     -0.935451  5 C  s          
-    75     -0.434196  6 H  s                 77     -0.434196  7 H  s          
-    65      0.316232  5 C  pz                16     -0.307643  1 Na d  0       
-    10     -0.253246  1 Na s                 13     -0.236596  1 Na pz         
+    52      1.280995  4 C  s                 66      1.041118  5 C  s          
+    48     -0.934684  4 C  s                 62     -0.935118  5 C  s          
+    75     -0.434059  6 H  s                 77     -0.434059  7 H  s          
+    65      0.318780  5 C  pz                16     -0.308013  1 Na d  0       
+    10     -0.253197  1 Na s                 13     -0.236439  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.301026D-01  Symmetry=b2
-              MO Center= -7.9D-17,  4.8D-15,  2.1D+00, r^2= 3.0D+00
+ Vector   46  Occ=0.000000D+00  E= 8.305988D-01  Symmetry=b2
+              MO Center= -1.1D-18,  2.0D-14,  2.1D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.560756  5 C  py                54     -2.548256  4 C  py         
-    76      1.974083  6 H  s                 78     -1.974083  7 H  s          
-    64     -1.153476  5 C  py                24     -1.120928  2 O  s          
-    38      1.120928  3 O  s                 27     -0.408472  2 O  pz         
-    41      0.408472  3 O  pz                26     -0.311187  2 O  py         
+    68      3.559818  5 C  py                54     -2.535888  4 C  py         
+    76      1.974941  6 H  s                 78     -1.974941  7 H  s          
+    64     -1.154667  5 C  py                24     -1.114972  2 O  s          
+    38      1.114972  3 O  s                 27     -0.405891  2 O  pz         
+    41      0.405891  3 O  pz                26     -0.310313  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 9.069791D-01  Symmetry=a1
-              MO Center=  9.4D-17,  7.6D-14,  8.8D-01, r^2= 4.8D+00
+ Vector   47  Occ=0.000000D+00  E= 9.074358D-01  Symmetry=a1
+              MO Center=  1.1D-16,  9.9D-14,  9.2D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.375519  4 C  s                 55     -1.980736  4 C  pz         
-     9     -1.313943  1 Na pz                66      1.223105  5 C  s          
-    48     -1.168054  4 C  s                  6     -1.156260  1 Na s          
-    24     -0.944780  2 O  s                 38     -0.944780  3 O  s          
-    76     -0.825756  6 H  s                 78     -0.825756  7 H  s          
+    52      3.348309  4 C  s                 55     -1.929762  4 C  pz         
+     9     -1.292990  1 Na pz                66      1.236967  5 C  s          
+    48     -1.162745  4 C  s                  6     -1.137039  1 Na s          
+    24     -0.930214  2 O  s                 38     -0.930214  3 O  s          
+    76     -0.843574  6 H  s                 78     -0.843574  7 H  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.281814D-01  Symmetry=a1
-              MO Center=  5.1D-17, -4.3D-13,  7.6D-01, r^2= 5.3D+00
+ Vector   48  Occ=0.000000D+00  E= 9.282719D-01  Symmetry=a1
+              MO Center=  1.2D-17, -5.4D-13,  7.3D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.598422  4 C  pz                69      1.568773  5 C  pz         
-     9      1.301292  1 Na pz                 6      1.266228  1 Na s          
-    66     -0.906752  5 C  s                 76     -0.838550  6 H  s          
-    78     -0.838550  7 H  s                 16      0.814380  1 Na d  0       
-    62     -0.681919  5 C  s                 51     -0.678091  4 C  pz         
+    55      3.632379  4 C  pz                69      1.561744  5 C  pz         
+     9      1.319965  1 Na pz                 6      1.281783  1 Na s          
+    66     -0.926191  5 C  s                 16      0.825577  1 Na d  0       
+    76     -0.828086  6 H  s                 78     -0.828086  7 H  s          
+    51     -0.681862  4 C  pz                62     -0.679874  5 C  s          
 
- Vector   49  Occ=0.000000D+00  E= 9.424945D-01  Symmetry=b2
-              MO Center= -1.6D-16,  6.4D-13,  7.0D-01, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.430651D-01  Symmetry=b2
+              MO Center=  5.1D-16,  7.4D-13,  6.9D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.878312  4 C  py                26      0.929575  2 O  py         
-    40      0.929575  3 O  py                24      0.839285  2 O  s          
-    38     -0.839285  3 O  s                 68     -0.799592  5 C  py         
-    75     -0.536430  6 H  s                 77      0.536430  7 H  s          
-    27      0.511465  2 O  pz                41     -0.511465  3 O  pz         
+    54      1.876168  4 C  py                26      0.931874  2 O  py         
+    40      0.931874  3 O  py                24      0.838031  2 O  s          
+    38     -0.838031  3 O  s                 68     -0.801752  5 C  py         
+    75     -0.534351  6 H  s                 77      0.534351  7 H  s          
+    27      0.512220  2 O  pz                41     -0.512220  3 O  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.571980D-01  Symmetry=a1
-              MO Center=  1.0D-16, -2.3D-13,  5.0D-01, r^2= 4.4D+00
+ Vector   50  Occ=0.000000D+00  E= 9.575253D-01  Symmetry=a1
+              MO Center=  9.1D-19, -2.7D-13,  4.9D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.322242  4 C  s                 66     -2.156061  5 C  s          
-    26     -1.157077  2 O  py                40      1.157077  3 O  py         
-    62      1.098016  5 C  s                 24     -0.889879  2 O  s          
-    38     -0.889879  3 O  s                 55     -0.851966  4 C  pz         
-    76      0.616712  6 H  s                 78      0.616712  7 H  s          
+    52      3.349568  4 C  s                 66     -2.144384  5 C  s          
+    26     -1.160835  2 O  py                40      1.160835  3 O  py         
+    62      1.092686  5 C  s                 24     -0.895313  2 O  s          
+    38     -0.895313  3 O  s                 55     -0.861486  4 C  pz         
+    76      0.606707  6 H  s                 78      0.606707  7 H  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.866667D-01  Symmetry=a2
-              MO Center=  2.6D-16, -1.9D-15, -3.1D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.868702D-01  Symmetry=a2
+              MO Center= -5.4D-16, -2.1D-14, -3.0D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.812199  2 O  px                39     -0.812199  3 O  px         
-    21     -0.676024  2 O  px                35      0.676024  3 O  px         
-    14      0.235452  1 Na d -2              70     -0.050905  5 C  d -2       
-    28     -0.032914  2 O  d -2              42     -0.032914  3 O  d -2       
-    31     -0.025467  2 O  d  1              45      0.025467  3 O  d  1       
+    25      0.812044  2 O  px                39     -0.812044  3 O  px         
+    21     -0.676055  2 O  px                35      0.676055  3 O  px         
+    14      0.235494  1 Na d -2              70     -0.050970  5 C  d -2       
+    28     -0.032917  2 O  d -2              42     -0.032917  3 O  d -2       
+    31     -0.025379  2 O  d  1              45      0.025379  3 O  d  1       
 
- Vector   52  Occ=0.000000D+00  E= 1.074096D+00  Symmetry=b2
-              MO Center= -4.6D-17,  1.8D-13,  9.0D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.075472D+00  Symmetry=b2
+              MO Center= -2.4D-16,  1.1D-13,  9.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.331599  4 C  py                68     -1.687534  5 C  py         
-    24      0.877244  2 O  s                 38     -0.877244  3 O  s          
-    75     -0.612496  6 H  s                 77      0.612496  7 H  s          
-    26     -0.485957  2 O  py                40     -0.485957  3 O  py         
-    22      0.401779  2 O  py                36      0.401779  3 O  py         
+    54      2.346418  4 C  py                68     -1.701935  5 C  py         
+    24      0.883494  2 O  s                 38     -0.883494  3 O  s          
+    75     -0.614394  6 H  s                 77      0.614394  7 H  s          
+    26     -0.481185  2 O  py                40     -0.481185  3 O  py         
+    22      0.400874  2 O  py                36      0.400874  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.083464D+00  Symmetry=a1
-              MO Center= -1.2D-16, -2.2D-13,  1.1D+00, r^2= 4.1D+00
+ Vector   53  Occ=0.000000D+00  E= 1.083923D+00  Symmetry=a1
+              MO Center= -6.9D-17, -1.4D-13,  1.1D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.127946  5 C  s                 55     -4.818403  4 C  pz         
-    52     -2.535836  4 C  s                 69     -1.835649  5 C  pz         
-    62     -1.428234  5 C  s                 48      1.007418  4 C  s          
-     9     -0.988457  1 Na pz                 6     -0.962898  1 Na s          
-    26     -0.835741  2 O  py                40      0.835741  3 O  py         
+    66      6.135542  5 C  s                 55     -4.815588  4 C  pz         
+    52     -2.554805  4 C  s                 69     -1.841460  5 C  pz         
+    62     -1.429834  5 C  s                 48      1.009422  4 C  s          
+     9     -0.985985  1 Na pz                 6     -0.960832  1 Na s          
+    26     -0.833362  2 O  py                40      0.833362  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.113512D+00  Symmetry=b1
-              MO Center=  9.5D-17,  2.3D-15, -4.3D-02, r^2= 3.0D+00
+ Vector   54  Occ=0.000000D+00  E= 1.113656D+00  Symmetry=b1
+              MO Center= -4.2D-17,  2.2D-14, -4.2D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.073175  2 O  px                39      1.073175  3 O  px         
-    53     -0.808949  4 C  px                21     -0.662366  2 O  px         
-    35     -0.662366  3 O  px                17      0.275913  1 Na d  1       
-     7     -0.225651  1 Na px                67      0.135245  5 C  px         
-    49      0.100609  4 C  px                28     -0.064663  2 O  d -2       
+    25      1.072983  2 O  px                39      1.072983  3 O  px         
+    53     -0.809509  4 C  px                21     -0.662318  2 O  px         
+    35     -0.662318  3 O  px                17      0.275524  1 Na d  1       
+     7     -0.225454  1 Na px                67      0.135202  5 C  px         
+    49      0.101289  4 C  px                28     -0.064809  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.175181D+00  Symmetry=a1
-              MO Center=  1.2D-16, -3.0D-15,  1.2D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.175586D+00  Symmetry=a1
+              MO Center=  3.6D-17, -2.7D-14,  1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.337688  4 C  s                 27     -1.306008  2 O  pz         
-    41     -1.306008  3 O  pz                66     -1.116191  5 C  s          
-     6     -0.772360  1 Na s                  9     -0.666265  1 Na pz         
-    24     -0.596264  2 O  s                 38     -0.596264  3 O  s          
-    23      0.590850  2 O  pz                37      0.590850  3 O  pz         
+    52      2.338469  4 C  s                 27     -1.305708  2 O  pz         
+    41     -1.305708  3 O  pz                66     -1.117677  5 C  s          
+     6     -0.773646  1 Na s                  9     -0.667680  1 Na pz         
+    24     -0.594907  2 O  s                 38     -0.594907  3 O  s          
+    23      0.591168  2 O  pz                37      0.591168  3 O  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.330965D+00  Symmetry=b2
-              MO Center= -7.2D-17, -5.4D-15, -1.7D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.331290D+00  Symmetry=b2
+              MO Center= -5.6D-17,  2.0D-14, -1.6D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.505916  2 O  pz                41     -1.505916  3 O  pz         
-    54      1.384496  4 C  py                 8     -0.813984  1 Na py         
-    15     -0.731878  1 Na d -1              23     -0.653332  2 O  pz         
-    37      0.653332  3 O  pz                24      0.480639  2 O  s          
-    38     -0.480639  3 O  s                 68      0.471396  5 C  py         
+    27      1.504167  2 O  pz                41     -1.504167  3 O  pz         
+    54      1.376744  4 C  py                 8     -0.813144  1 Na py         
+    15     -0.730976  1 Na d -1              23     -0.653401  2 O  pz         
+    37      0.653401  3 O  pz                24      0.477586  2 O  s          
+    38     -0.477586  3 O  s                 68      0.477892  5 C  py         
 
- Vector   57  Occ=0.000000D+00  E= 1.378110D+00  Symmetry=b1
-              MO Center=  3.7D-17,  6.8D-14,  9.6D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.378531D+00  Symmetry=b1
+              MO Center= -6.2D-17,  7.1D-14,  9.6D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.607406  4 C  d  1              73     -0.539252  5 C  d  1       
-    53      0.306071  4 C  px                28      0.223644  2 O  d -2       
-    42     -0.223644  3 O  d -2              17      0.145381  1 Na d  1       
-    63      0.114850  5 C  px                49     -0.113150  4 C  px         
-    25     -0.107146  2 O  px                39     -0.107146  3 O  px         
+    59      0.607207  4 C  d  1              73     -0.539393  5 C  d  1       
+    53      0.305441  4 C  px                28      0.223568  2 O  d -2       
+    42     -0.223568  3 O  d -2              17      0.145445  1 Na d  1       
+    63      0.115127  5 C  px                49     -0.112771  4 C  px         
+    25     -0.106513  2 O  px                39     -0.106513  3 O  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.444032D+00  Symmetry=a2
-              MO Center=  2.4D-17, -9.0D-15,  3.9D-01, r^2= 1.6D+00
+ Vector   58  Occ=0.000000D+00  E= 1.444262D+00  Symmetry=a2
+              MO Center=  4.0D-17, -1.2D-14,  3.9D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.594441  4 C  d -2              28     -0.285422  2 O  d -2       
-    42     -0.285422  3 O  d -2              70      0.275495  5 C  d -2       
-    31      0.257528  2 O  d  1              45     -0.257528  3 O  d  1       
-    25      0.143651  2 O  px                39     -0.143651  3 O  px         
-    14      0.096515  1 Na d -2              21      0.051217  2 O  px         
+    56      0.594297  4 C  d -2              28     -0.285610  2 O  d -2       
+    42     -0.285610  3 O  d -2              70      0.275960  5 C  d -2       
+    31      0.257338  2 O  d  1              45     -0.257338  3 O  d  1       
+    25      0.143575  2 O  px                39     -0.143575  3 O  px         
+    14      0.096400  1 Na d -2              21      0.051056  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.651909D+00  Symmetry=a2
-              MO Center=  7.8D-17,  5.6D-15,  1.9D+00, r^2= 1.0D+00
+ Vector   59  Occ=0.000000D+00  E= 1.652259D+00  Symmetry=a2
+              MO Center=  2.3D-16,  5.7D-15,  1.9D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.955351  5 C  d -2              28      0.136583  2 O  d -2       
-    42      0.136583  3 O  d -2              56     -0.112586  4 C  d -2       
-    31     -0.102433  2 O  d  1              45      0.102433  3 O  d  1       
-    21     -0.058115  2 O  px                35      0.058115  3 O  px         
-    25      0.039387  2 O  px                39     -0.039387  3 O  px         
+    70      0.955191  5 C  d -2              28      0.136976  2 O  d -2       
+    42      0.136976  3 O  d -2              56     -0.112783  4 C  d -2       
+    31     -0.102454  2 O  d  1              45      0.102454  3 O  d  1       
+    21     -0.058181  2 O  px                35      0.058181  3 O  px         
+    25      0.039461  2 O  px                39     -0.039461  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.713415D+00  Symmetry=a1
-              MO Center=  1.3D-16, -2.8D-14, -4.9D-02, r^2= 3.1D+00
+ Vector   60  Occ=0.000000D+00  E= 1.714187D+00  Symmetry=a1
+              MO Center=  1.4D-16, -8.5D-15, -5.4D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.248457  2 O  s                 38      2.248457  3 O  s          
-    55      1.756414  4 C  pz                20     -1.010500  2 O  s          
-    34     -1.010500  3 O  s                  9     -0.945767  1 Na pz         
-     6     -0.916637  1 Na s                 66     -0.916103  5 C  s          
-    26      0.793715  2 O  py                40     -0.793715  3 O  py         
+    24      2.262229  2 O  s                 38      2.262229  3 O  s          
+    55      1.746803  4 C  pz                20     -1.018033  2 O  s          
+    34     -1.018033  3 O  s                  9     -0.947508  1 Na pz         
+     6     -0.918629  1 Na s                 66     -0.901644  5 C  s          
+    26      0.798977  2 O  py                40     -0.798977  3 O  py         
 
- Vector   61  Occ=0.000000D+00  E= 1.761211D+00  Symmetry=a1
-              MO Center= -2.8D-17,  4.3D-14,  5.4D-01, r^2= 2.1D+00
+ Vector   61  Occ=0.000000D+00  E= 1.762349D+00  Symmetry=a1
+              MO Center= -2.4D-17,  6.2D-14,  5.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.650871  4 C  s                 24     -1.429406  2 O  s          
-    38     -1.429406  3 O  s                 66     -0.967424  5 C  s          
-    20      0.681810  2 O  s                 34      0.681810  3 O  s          
-    48     -0.508613  4 C  s                 26     -0.495690  2 O  py         
-    40      0.495690  3 O  py                55      0.460086  4 C  pz         
+    52      2.656010  4 C  s                 24     -1.402239  2 O  s          
+    38     -1.402239  3 O  s                 66     -0.982932  5 C  s          
+    20      0.669689  2 O  s                 34      0.669689  3 O  s          
+    48     -0.517210  4 C  s                 26     -0.486281  2 O  py         
+    40      0.486281  3 O  py                55      0.485301  4 C  pz         
 
- Vector   62  Occ=0.000000D+00  E= 1.834860D+00  Symmetry=b2
-              MO Center=  5.0D-17,  2.5D-13,  1.0D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.835105D+00  Symmetry=b2
+              MO Center=  9.4D-19,  2.5D-13,  1.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.567063  2 O  d  0              44     -0.567063  3 O  d  0       
-    68      0.501827  5 C  py                57     -0.458417  4 C  d -1       
-    24      0.340046  2 O  s                 38     -0.340046  3 O  s          
-    15      0.305540  1 Na d -1               8      0.282601  1 Na py         
-    22      0.268634  2 O  py                36      0.268634  3 O  py         
+    30      0.566759  2 O  d  0              44     -0.566759  3 O  d  0       
+    68      0.505844  5 C  py                57     -0.459163  4 C  d -1       
+    24      0.338224  2 O  s                 38     -0.338224  3 O  s          
+    15      0.304151  1 Na d -1               8      0.281354  1 Na py         
+    22      0.269179  2 O  py                36      0.269179  3 O  py         
 
- Vector   63  Occ=0.000000D+00  E= 1.858385D+00  Symmetry=a2
-              MO Center=  8.2D-16,  1.2D-11, -6.6D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.858699D+00  Symmetry=a2
+              MO Center=  8.0D-16,  1.2D-11, -6.6D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.545567  2 O  d  1              45     -0.545567  3 O  d  1       
-    28      0.456325  2 O  d -2              42      0.456325  3 O  d -2       
-    14      0.130950  1 Na d -2              25      0.091818  2 O  px         
-    39     -0.091818  3 O  px                21     -0.058120  2 O  px         
-    35      0.058120  3 O  px         
+    31      0.545834  2 O  d  1              45     -0.545834  3 O  d  1       
+    28      0.455989  2 O  d -2              42      0.455989  3 O  d -2       
+    14      0.130942  1 Na d -2              25      0.091630  2 O  px         
+    39     -0.091630  3 O  px                21     -0.057994  2 O  px         
+    35      0.057994  3 O  px         
 
- Vector   64  Occ=0.000000D+00  E= 1.861534D+00  Symmetry=b1
-              MO Center= -2.0D-17, -1.2D-11,  2.9D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.862090D+00  Symmetry=b1
+              MO Center= -7.7D-18, -1.2D-11,  2.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.586986  2 O  d  1              45      0.586986  3 O  d  1       
-    73      0.452368  5 C  d  1              28      0.244954  2 O  d -2       
-    42     -0.244954  3 O  d -2              17      0.215458  1 Na d  1       
-    59      0.157615  4 C  d  1               7     -0.144136  1 Na px         
-    67      0.140511  5 C  px                25      0.129037  2 O  px         
+    31      0.587656  2 O  d  1              45      0.587656  3 O  d  1       
+    73      0.451183  5 C  d  1              28      0.244566  2 O  d -2       
+    42     -0.244566  3 O  d -2              17      0.215366  1 Na d  1       
+    59      0.157354  4 C  d  1               7     -0.144148  1 Na px         
+    67      0.140248  5 C  px                25      0.128501  2 O  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.902776D+00  Symmetry=b2
-              MO Center= -7.0D-16,  1.4D-13,  8.2D-02, r^2= 2.6D+00
+ Vector   65  Occ=0.000000D+00  E= 1.902909D+00  Symmetry=b2
+              MO Center= -6.9D-16,  3.2D-14,  8.0D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.427777  4 C  py                24      3.265217  2 O  s          
-    38     -3.265217  3 O  s                 68     -1.551271  5 C  py         
-    20     -1.149123  2 O  s                 34      1.149123  3 O  s          
-    26      0.742977  2 O  py                40      0.742977  3 O  py         
-    76     -0.535967  6 H  s                 78      0.535967  7 H  s          
+    54      3.419120  4 C  py                24      3.259072  2 O  s          
+    38     -3.259072  3 O  s                 68     -1.549116  5 C  py         
+    20     -1.148174  2 O  s                 34      1.148174  3 O  s          
+    26      0.742635  2 O  py                40      0.742635  3 O  py         
+    76     -0.534737  6 H  s                 78      0.534737  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.937153D+00  Symmetry=a1
-              MO Center=  1.0D-16, -2.2D-13,  3.8D-01, r^2= 2.4D+00
+ Vector   66  Occ=0.000000D+00  E= 1.937618D+00  Symmetry=a1
+              MO Center=  1.3D-16, -1.2D-13,  3.8D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.303576  4 C  pz                52     -2.083230  4 C  s          
-    24      1.159267  2 O  s                 38      1.159267  3 O  s          
-    66     -0.878593  5 C  s                  9      0.764586  1 Na pz         
-     6      0.738750  1 Na s                 26      0.576520  2 O  py         
-    40     -0.576520  3 O  py                30     -0.499957  2 O  d  0       
+    55      2.309343  4 C  pz                52     -2.075220  4 C  s          
+    24      1.158956  2 O  s                 38      1.158956  3 O  s          
+    66     -0.884038  5 C  s                  9      0.764259  1 Na pz         
+     6      0.738444  1 Na s                 26      0.576701  2 O  py         
+    40     -0.576701  3 O  py                30     -0.499693  2 O  d  0       
 
- Vector   67  Occ=0.000000D+00  E= 1.997581D+00  Symmetry=b2
-              MO Center=  7.2D-19,  5.2D-14,  3.2D-01, r^2= 2.2D+00
+ Vector   67  Occ=0.000000D+00  E= 1.997518D+00  Symmetry=b2
+              MO Center= -1.9D-17,  3.7D-14,  3.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.247191  4 C  py                24      1.392005  2 O  s          
-    38     -1.392005  3 O  s                 68     -0.860894  5 C  py         
-    27      0.618506  2 O  pz                41     -0.618506  3 O  pz         
-    32      0.460256  2 O  d  2              46     -0.460256  3 O  d  2       
-    57     -0.423373  4 C  d -1              71      0.419416  5 C  d -1       
+    54      2.257988  4 C  py                24      1.401304  2 O  s          
+    38     -1.401304  3 O  s                 68     -0.866835  5 C  py         
+    27      0.619432  2 O  pz                41     -0.619432  3 O  pz         
+    32      0.459824  2 O  d  2              46     -0.459824  3 O  d  2       
+    57     -0.423216  4 C  d -1              71      0.421393  5 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.033644D+00  Symmetry=a1
-              MO Center=  3.9D-17, -1.9D-13,  1.3D+00, r^2= 2.2D+00
+ Vector   68  Occ=0.000000D+00  E= 2.034542D+00  Symmetry=a1
+              MO Center=  8.5D-17, -2.0D-13,  1.3D+00, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.659865  5 C  s                 55     -1.044641  4 C  pz         
-    74     -0.795939  5 C  d  2              24     -0.595043  2 O  s          
-    38     -0.595043  3 O  s                 69     -0.447468  5 C  pz         
-    75     -0.448285  6 H  s                 77     -0.448285  7 H  s          
-    62     -0.441583  5 C  s                 60     -0.301453  4 C  d  2       
+    66      1.665663  5 C  s                 55     -1.050762  4 C  pz         
+    74     -0.793604  5 C  d  2              24     -0.596811  2 O  s          
+    38     -0.596811  3 O  s                 69     -0.454869  5 C  pz         
+    75     -0.447143  6 H  s                 77     -0.447143  7 H  s          
+    62     -0.442586  5 C  s                 60     -0.302933  4 C  d  2       
 
- Vector   69  Occ=0.000000D+00  E= 2.069627D+00  Symmetry=b1
-              MO Center=  5.4D-17, -2.7D-14,  7.8D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.070253D+00  Symmetry=b1
+              MO Center=  4.2D-17, -2.7D-14,  7.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.669289  5 C  d  1              53     -0.588844  4 C  px         
-    31     -0.434096  2 O  d  1              45     -0.434096  3 O  d  1       
-    28      0.378825  2 O  d -2              42     -0.378825  3 O  d -2       
-    25      0.309121  2 O  px                39      0.309121  3 O  px         
-    67      0.269217  5 C  px                49     -0.239562  4 C  px         
+    73      0.669551  5 C  d  1              53     -0.589814  4 C  px         
+    31     -0.433150  2 O  d  1              45     -0.433150  3 O  d  1       
+    28      0.379980  2 O  d -2              42     -0.379980  3 O  d -2       
+    25      0.309681  2 O  px                39      0.309681  3 O  px         
+    67      0.269583  5 C  px                49     -0.239578  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.115902D+00  Symmetry=b2
-              MO Center= -2.6D-17,  3.1D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.115357D+00  Symmetry=b2
+              MO Center= -3.0D-17,  2.9D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.074132  4 C  py                24      1.562367  2 O  s          
-    38     -1.562367  3 O  s                 68     -1.306235  5 C  py         
-    71     -0.767105  5 C  d -1              75     -0.640738  6 H  s          
-    77      0.640738  7 H  s                 20     -0.502490  2 O  s          
-    34      0.502490  3 O  s                 27      0.469917  2 O  pz         
+    54      2.082024  4 C  py                24      1.567081  2 O  s          
+    38     -1.567081  3 O  s                 68     -1.313615  5 C  py         
+    71     -0.766255  5 C  d -1              75     -0.640643  6 H  s          
+    77      0.640643  7 H  s                 20     -0.503019  2 O  s          
+    34      0.503019  3 O  s                 27      0.470794  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.186112D+00  Symmetry=a1
-              MO Center=  6.3D-17, -6.7D-14,  1.2D+00, r^2= 2.0D+00
+ Vector   71  Occ=0.000000D+00  E= 2.187323D+00  Symmetry=a1
+              MO Center=  6.2D-17, -6.3D-14,  1.2D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.501520  4 C  pz                66     -0.903927  5 C  s          
-    69      0.836029  5 C  pz                24      0.605889  2 O  s          
-    38      0.605889  3 O  s                 72     -0.593098  5 C  d  0       
-    74     -0.544452  5 C  d  2              60      0.522264  4 C  d  2       
-    48      0.343787  4 C  s                 51      0.336728  4 C  pz         
+    55      1.490361  4 C  pz                66     -0.893733  5 C  s          
+    69      0.829742  5 C  pz                24      0.603325  2 O  s          
+    38      0.603325  3 O  s                 72     -0.593004  5 C  d  0       
+    74     -0.547503  5 C  d  2              60      0.520768  4 C  d  2       
+    48      0.346011  4 C  s                 51      0.337069  4 C  pz         
 
- Vector   72  Occ=0.000000D+00  E= 2.454928D+00  Symmetry=a1
-              MO Center=  2.7D-16, -3.3D-15,  1.1D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.455413D+00  Symmetry=a1
+              MO Center=  2.8D-16, -2.0D-15,  1.1D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      2.910027  5 C  s                 52     -2.518812  4 C  s          
-    55     -2.090782  4 C  pz                69     -1.415200  5 C  pz         
-    72      0.845510  5 C  d  0              60      0.646942  4 C  d  2       
-    58     -0.528151  4 C  d  0              48      0.463689  4 C  s          
-    51     -0.380070  4 C  pz                65     -0.340889  5 C  pz         
+    66      2.916224  5 C  s                 52     -2.523025  4 C  s          
+    55     -2.093660  4 C  pz                69     -1.416924  5 C  pz         
+    72      0.845470  5 C  d  0              60      0.646535  4 C  d  2       
+    58     -0.528531  4 C  d  0              48      0.463972  4 C  s          
+    51     -0.381398  4 C  pz                65     -0.342150  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.499200D+00  Symmetry=b1
-              MO Center= -1.7D-16, -3.5D-14,  4.4D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.499435D+00  Symmetry=b1
+              MO Center= -1.7D-16, -3.6D-14,  4.5D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.889281  4 C  d  1              28     -0.607690  2 O  d -2       
-    42      0.607690  3 O  d -2              73      0.408162  5 C  d  1       
-    25     -0.306944  2 O  px                39     -0.306944  3 O  px         
-    53      0.237451  4 C  px                49      0.208316  4 C  px         
-    17     -0.076635  1 Na d  1               7      0.068257  1 Na px         
+    59      0.889502  4 C  d  1              28     -0.606959  2 O  d -2       
+    42      0.606959  3 O  d -2              73      0.409358  5 C  d  1       
+    25     -0.306321  2 O  px                39     -0.306321  3 O  px         
+    53      0.236542  4 C  px                49      0.207385  4 C  px         
+    17     -0.076483  1 Na d  1               7      0.068169  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.671997D+00  Symmetry=a2
-              MO Center=  6.0D-17, -2.7D-15,  3.0D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.672148D+00  Symmetry=a2
+              MO Center=  6.1D-17, -2.9D-15,  3.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.045832  4 C  d -2              28      0.550109  2 O  d -2       
-    42      0.550109  3 O  d -2              31     -0.427657  2 O  d  1       
-    45      0.427657  3 O  d  1              25      0.255893  2 O  px         
-    39     -0.255893  3 O  px                70     -0.104284  5 C  d -2       
+    56      1.045574  4 C  d -2              28      0.550059  2 O  d -2       
+    42      0.550059  3 O  d -2              31     -0.427255  2 O  d  1       
+    45      0.427255  3 O  d  1              25      0.255775  2 O  px         
+    39     -0.255775  3 O  px                70     -0.104522  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.821238D+00  Symmetry=b2
-              MO Center= -1.1D-18,  1.2D-13,  5.3D-01, r^2= 2.0D+00
+ Vector   75  Occ=0.000000D+00  E= 2.821084D+00  Symmetry=b2
+              MO Center= -1.1D-17,  1.5D-13,  5.3D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.275918  2 O  s                 38     -2.275918  3 O  s          
-    54      2.105083  4 C  py                27      0.923067  2 O  pz         
-    41     -0.923067  3 O  pz                50      0.850547  4 C  py         
-    20     -0.836061  2 O  s                 34      0.836061  3 O  s          
-    26      0.809341  2 O  py                40      0.809341  3 O  py         
+    24      2.278055  2 O  s                 38     -2.278055  3 O  s          
+    54      2.109006  4 C  py                27      0.923497  2 O  pz         
+    41     -0.923497  3 O  pz                50      0.850877  4 C  py         
+    20     -0.836402  2 O  s                 34      0.836402  3 O  s          
+    26      0.810045  2 O  py                40      0.810045  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.948109D+00  Symmetry=a1
-              MO Center= -2.3D-17, -1.4D-13,  1.5D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.948429D+00  Symmetry=a1
+              MO Center= -1.0D-17, -1.7D-13,  1.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.681036  4 C  s                 24      2.533872  2 O  s          
-    38      2.533872  3 O  s                 55      1.829246  4 C  pz         
-    26      1.464579  2 O  py                40     -1.464579  3 O  py         
-    48     -1.408300  4 C  s                 32     -0.724131  2 O  d  2       
-    46     -0.724131  3 O  d  2              20     -0.705124  2 O  s          
+    52     -2.681007  4 C  s                 24      2.533525  2 O  s          
+    38      2.533525  3 O  s                 55      1.829457  4 C  pz         
+    26      1.464733  2 O  py                40     -1.464733  3 O  py         
+    48     -1.406308  4 C  s                 32     -0.724101  2 O  d  2       
+    46     -0.724101  3 O  d  2              20     -0.705729  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.006172D+00  Symmetry=b2
-              MO Center=  5.9D-17, -6.1D-14,  4.5D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 3.006005D+00  Symmetry=b2
+              MO Center=  6.1D-17, -5.5D-14,  4.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.939504  2 O  s                 38     -1.939504  3 O  s          
-    54      1.567216  4 C  py                50      1.169621  4 C  py         
-    57     -1.156915  4 C  d -1              26      0.940321  2 O  py         
-    40      0.940321  3 O  py                32     -0.622864  2 O  d  2       
-    46      0.622864  3 O  d  2              27      0.578385  2 O  pz         
+    24      1.935191  2 O  s                 38     -1.935191  3 O  s          
+    54      1.563325  4 C  py                50      1.168045  4 C  py         
+    57     -1.157156  4 C  d -1              26      0.939085  2 O  py         
+    40      0.939085  3 O  py                32     -0.622728  2 O  d  2       
+    46      0.622728  3 O  d  2              27      0.576630  2 O  pz         
 
- Vector   78  Occ=0.000000D+00  E= 3.118861D+00  Symmetry=a1
-              MO Center= -3.0D-17,  5.3D-14,  3.4D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.118930D+00  Symmetry=a1
+              MO Center= -3.0D-17,  4.6D-14,  3.4D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.147989  4 C  s                 58     -0.996094  4 C  d  0       
-    60     -0.925965  4 C  d  2              24     -0.791945  2 O  s          
-    38     -0.791945  3 O  s                 29     -0.749995  2 O  d -1       
-    43      0.749995  3 O  d -1              48      0.640618  4 C  s          
-    27     -0.635115  2 O  pz                41     -0.635115  3 O  pz         
+    52      1.149152  4 C  s                 58     -0.996060  4 C  d  0       
+    60     -0.925969  4 C  d  2              24     -0.792062  2 O  s          
+    38     -0.792062  3 O  s                 29     -0.749764  2 O  d -1       
+    43      0.749764  3 O  d -1              48      0.638272  4 C  s          
+    27     -0.634738  2 O  pz                41     -0.634738  3 O  pz         
 
 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.843711D+01  Symmetry=a1
-              MO Center= -1.1D-23, -9.4D-21, -1.9D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.843700D+01  Symmetry=a1
+              MO Center= -1.1D-23,  7.5D-21, -1.9D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997728  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909351D+01  Symmetry=b2
-              MO Center=  7.0D-18, -4.9D-11, -2.4D-02, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909313D+01  Symmetry=b2
+              MO Center= -7.0D-18,  2.2D-11, -2.3D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703720  2 O  s                 33     -0.703720  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909343D+01  Symmetry=a1
-              MO Center= -2.2D-29,  4.9D-11, -2.4D-02, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909305D+01  Symmetry=a1
+              MO Center= -1.1D-20, -2.2D-11, -2.3D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703684  2 O  s                 33      0.703684  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027895D+01  Symmetry=a1
-              MO Center=  7.3D-20, -2.0D-17,  5.8D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027856D+01  Symmetry=a1
+              MO Center=  6.3D-20, -1.9D-17,  5.8D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995137  4 C  s                 48      0.036914  4 C  s          
+    47      0.995137  4 C  s                 48      0.036908  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.018314D+01  Symmetry=a1
-              MO Center=  2.9D-21,  9.3D-19,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.018281D+01  Symmetry=a1
+              MO Center=  3.1D-21, -5.2D-19,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.995211  5 C  s                 62      0.033815  5 C  s          
+    61      0.995211  5 C  s                 62      0.033819  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.177063D+00  Symmetry=a1
-              MO Center= -8.2D-18, -7.5D-20, -1.9D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.176945D+00  Symmetry=a1
+              MO Center= -2.6D-17, -1.3D-19, -1.9D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026589  1 Na s                  1     -0.246106  1 Na s          
+     2      1.026590  1 Na s                  1     -0.246106  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.111789D+00  Symmetry=a1
-              MO Center= -4.9D-17,  1.5D-16, -1.8D+00, r^2= 4.1D-01
+ Vector    7  Occ=1.000000D+00  E=-1.111672D+00  Symmetry=a1
+              MO Center=  8.0D-16,  1.1D-15, -1.8D+00, r^2= 4.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.971851  1 Na pz                24      0.056386  2 O  s          
-    38      0.056386  3 O  s                 20      0.051660  2 O  s          
-    34      0.051660  3 O  s                 48      0.042913  4 C  s          
-    19     -0.025370  2 O  s                 33     -0.025370  3 O  s          
+     5      0.972178  1 Na pz                24      0.056022  2 O  s          
+    38      0.056022  3 O  s                 20      0.051235  2 O  s          
+    34      0.051235  3 O  s                 48      0.042527  4 C  s          
+    19     -0.025176  2 O  s                 33     -0.025176  3 O  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.109796D+00  Symmetry=b1
-              MO Center=  6.6D-17,  5.4D-18, -1.9D+00, r^2= 2.4D-01
+ Vector    8  Occ=1.000000D+00  E=-1.109659D+00  Symmetry=b1
+              MO Center= -5.7D-16,  5.5D-18, -1.9D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.995895  1 Na px         
+     3      0.995899  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.108845D+00  Symmetry=b2
-              MO Center= -7.0D-17, -4.7D-17, -1.9D+00, r^2= 2.5D-01
+ Vector    9  Occ=1.000000D+00  E=-1.108705D+00  Symmetry=b2
+              MO Center= -6.9D-29, -5.7D-16, -1.9D+00, r^2= 2.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.994005  1 Na py         
+     4      0.994015  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.027328D+00  Symmetry=a1
-              MO Center=  9.1D-17, -1.6D-15,  8.3D-02, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.026652D+00  Symmetry=a1
+              MO Center=  2.4D-17,  1.3D-14,  8.5D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.275492  2 O  s                 34      0.275492  3 O  s          
-    24      0.268873  2 O  s                 38      0.268873  3 O  s          
-    48      0.257712  4 C  s                  5     -0.213928  1 Na pz         
-    47     -0.134027  4 C  s                 19     -0.127911  2 O  s          
-    33     -0.127911  3 O  s                 22      0.099839  2 O  py         
+    20      0.275599  2 O  s                 34      0.275599  3 O  s          
+    24      0.269246  2 O  s                 38      0.269246  3 O  s          
+    48      0.257801  4 C  s                  5     -0.212434  1 Na pz         
+    47     -0.133992  4 C  s                 19     -0.127971  2 O  s          
+    33     -0.127971  3 O  s                 22      0.099795  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.344278D-01  Symmetry=b2
-              MO Center= -8.9D-16,  1.4D-15,  1.3D-01, r^2= 1.3D+00
+ Vector   11  Occ=1.000000D+00  E=-9.338813D-01  Symmetry=b2
+              MO Center= -2.6D-16, -1.5D-14,  1.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.334038  2 O  s                 38     -0.334038  3 O  s          
-    20      0.329101  2 O  s                 34     -0.329101  3 O  s          
-    50     -0.261986  4 C  py                19     -0.151315  2 O  s          
-    33      0.151315  3 O  s                 22      0.077779  2 O  py         
-    36      0.077779  3 O  py                 4      0.057073  1 Na py         
+    24      0.334218  2 O  s                 38     -0.334218  3 O  s          
+    20      0.329137  2 O  s                 34     -0.329137  3 O  s          
+    50     -0.261789  4 C  py                19     -0.151328  2 O  s          
+    33      0.151328  3 O  s                 22      0.077726  2 O  py         
+    36      0.077726  3 O  py                 4      0.056973  1 Na py         
 
- Vector   12  Occ=1.000000D+00  E=-6.821216D-01  Symmetry=a1
-              MO Center=  6.5D-17,  1.0D-15,  1.7D+00, r^2= 1.4D+00
+ Vector   12  Occ=1.000000D+00  E=-6.818496D-01  Symmetry=a1
+              MO Center=  1.5D-16,  1.8D-15,  1.7D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.356299  5 C  s                 66      0.310588  5 C  s          
-    51      0.228129  4 C  pz                61     -0.182219  5 C  s          
-    48      0.140438  4 C  s                 75      0.126632  6 H  s          
-    77      0.126632  7 H  s                 24     -0.116878  2 O  s          
-    38     -0.116878  3 O  s                 52      0.109371  4 C  s          
+    62      0.356360  5 C  s                 66      0.310421  5 C  s          
+    51      0.228183  4 C  pz                61     -0.182218  5 C  s          
+    48      0.140577  4 C  s                 75      0.126611  6 H  s          
+    77      0.126611  7 H  s                 24     -0.116911  2 O  s          
+    38     -0.116911  3 O  s                 52      0.109350  4 C  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.049331D-01  Symmetry=a1
-              MO Center=  1.8D-17,  3.2D-15,  1.2D+00, r^2= 2.8D+00
+ Vector   13  Occ=1.000000D+00  E=-5.045524D-01  Symmetry=a1
+              MO Center=  7.0D-17,  2.5D-15,  1.2D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65     -0.288931  5 C  pz                48      0.269656  4 C  s          
-    52      0.235480  4 C  s                 24     -0.227368  2 O  s          
-    38     -0.227368  3 O  s                 20     -0.144911  2 O  s          
-    22      0.144550  2 O  py                34     -0.144911  3 O  s          
-    36     -0.144550  3 O  py                75     -0.142206  6 H  s          
+    65     -0.288631  5 C  pz                48      0.269952  4 C  s          
+    52      0.233765  4 C  s                 24     -0.227375  2 O  s          
+    38     -0.227375  3 O  s                 20     -0.144941  2 O  s          
+    22      0.144971  2 O  py                34     -0.144941  3 O  s          
+    36     -0.144971  3 O  py                75     -0.142006  6 H  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.383546D-01  Symmetry=b2
-              MO Center= -3.8D-16,  9.3D-14,  1.2D+00, r^2= 2.9D+00
+ Vector   14  Occ=1.000000D+00  E=-4.381955D-01  Symmetry=b2
+              MO Center= -1.8D-16,  1.6D-14,  1.2D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.336044  5 C  py                50      0.242808  4 C  py         
-    23     -0.186561  2 O  pz                37      0.186561  3 O  pz         
-    24      0.181645  2 O  s                 38     -0.181645  3 O  s          
-    75     -0.172779  6 H  s                 77      0.172779  7 H  s          
-    68      0.144768  5 C  py                22     -0.143356  2 O  py         
+    64      0.336723  5 C  py                50      0.242199  4 C  py         
+    23     -0.186055  2 O  pz                37      0.186055  3 O  pz         
+    24      0.180850  2 O  s                 38     -0.180850  3 O  s          
+    75     -0.173265  6 H  s                 77      0.173265  7 H  s          
+    68      0.144544  5 C  py                22     -0.142915  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.352875D-01  Symmetry=a1
-              MO Center= -6.8D-16, -9.0D-14,  5.6D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.347984D-01  Symmetry=a1
+              MO Center= -5.5D-17, -1.9D-14,  5.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.347574  4 C  pz                22     -0.298404  2 O  py         
-    36      0.298404  3 O  py                65     -0.234356  5 C  pz         
-    24      0.200308  2 O  s                 38      0.200308  3 O  s          
-    26     -0.174259  2 O  py                40      0.174259  3 O  py         
-    69     -0.123826  5 C  pz                20      0.109720  2 O  s          
+    51      0.347894  4 C  pz                22     -0.298148  2 O  py         
+    36      0.298148  3 O  py                65     -0.234914  5 C  pz         
+    24      0.199803  2 O  s                 38      0.199803  3 O  s          
+    26     -0.174254  2 O  py                40      0.174254  3 O  py         
+    69     -0.124740  5 C  pz                20      0.109417  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-3.973807D-01  Symmetry=b1
-              MO Center=  2.7D-16, -1.3D-16,  2.8D-01, r^2= 1.5D+00
+ Vector   16  Occ=1.000000D+00  E=-3.966559D-01  Symmetry=b1
+              MO Center= -2.5D-16, -2.8D-15,  2.8D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.382841  4 C  px                21      0.311628  2 O  px         
-    35      0.311628  3 O  px                53      0.204246  4 C  px         
-    25      0.193863  2 O  px                39      0.193863  3 O  px         
-    63      0.085540  5 C  px                67      0.047430  5 C  px         
+    49      0.382746  4 C  px                21      0.311812  2 O  px         
+    35      0.311812  3 O  px                53      0.203182  4 C  px         
+    25      0.194394  2 O  px                39      0.194394  3 O  px         
+    63      0.085706  5 C  px                67      0.047682  5 C  px         
+     7      0.025066  1 Na px         
 
- Vector   17  Occ=1.000000D+00  E=-3.867070D-01  Symmetry=b2
-              MO Center= -2.0D-16, -4.2D-15,  1.0D+00, r^2= 3.2D+00
+ Vector   17  Occ=1.000000D+00  E=-3.864432D-01  Symmetry=b2
+              MO Center= -6.7D-16, -1.3D-15,  1.0D+00, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64     -0.295069  5 C  py                50      0.275669  4 C  py         
-    22     -0.239343  2 O  py                36     -0.239343  3 O  py         
-    75      0.178884  6 H  s                 77     -0.178884  7 H  s          
-    23     -0.175988  2 O  pz                37      0.175988  3 O  pz         
-    76      0.175349  6 H  s                 78     -0.175349  7 H  s          
+    64     -0.294305  5 C  py                50      0.276154  4 C  py         
+    22     -0.239684  2 O  py                36     -0.239684  3 O  py         
+    75      0.178602  6 H  s                 77     -0.178602  7 H  s          
+    23     -0.176344  2 O  pz                37      0.176344  3 O  pz         
+    76      0.175446  6 H  s                 78     -0.175446  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.624066D-01  Symmetry=a1
-              MO Center= -7.6D-17,  2.0D-14,  2.2D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.619821D-01  Symmetry=a1
+              MO Center= -2.6D-16,  1.1D-14,  2.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.402510  2 O  pz                37      0.402510  3 O  pz         
-    27      0.281275  2 O  pz                41      0.281275  3 O  pz         
-    65      0.240576  5 C  pz                66     -0.225336  5 C  s          
-     6     -0.189013  1 Na s                 51     -0.148300  4 C  pz         
-    69      0.107367  5 C  pz                76      0.097030  6 H  s          
+    23      0.402527  2 O  pz                37      0.402527  3 O  pz         
+    27      0.281282  2 O  pz                41      0.281282  3 O  pz         
+    65      0.240299  5 C  pz                66     -0.225464  5 C  s          
+     6     -0.189302  1 Na s                 51     -0.148243  4 C  pz         
+    69      0.107861  5 C  pz                76      0.096998  6 H  s          
 
- Vector   19  Occ=1.000000D+00  E=-2.507186D-01  Symmetry=a2
-              MO Center= -9.5D-15, -3.8D-15, -1.2D-02, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.503680D-01  Symmetry=a2
+              MO Center=  7.3D-16,  3.2D-15, -1.2D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.452135  2 O  px                35     -0.452135  3 O  px         
-    25      0.360985  2 O  px                39     -0.360985  3 O  px         
-    56     -0.042719  4 C  d -2       
+    21      0.452068  2 O  px                35     -0.452068  3 O  px         
+    25      0.361040  2 O  px                39     -0.361040  3 O  px         
+    56     -0.042664  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.431841D-01  Symmetry=b2
-              MO Center=  1.0D-14, -2.5D-14,  7.9D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.427762D-01  Symmetry=b2
+              MO Center=  3.1D-16, -1.2D-14,  7.9D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.332928  2 O  pz                37      0.332928  3 O  pz         
-    22      0.323545  2 O  py                36      0.323545  3 O  py         
-    26      0.262252  2 O  py                40      0.262252  3 O  py         
-    27     -0.226459  2 O  pz                41      0.226459  3 O  pz         
-    54      0.149683  4 C  py                64     -0.073467  5 C  py         
+    23     -0.333066  2 O  pz                37      0.333066  3 O  pz         
+    22      0.323395  2 O  py                36      0.323395  3 O  py         
+    26      0.262110  2 O  py                40      0.262110  3 O  py         
+    27     -0.226539  2 O  pz                41      0.226539  3 O  pz         
+    54      0.149494  4 C  py                64     -0.073359  5 C  py         
 
- Vector   21  Occ=0.000000D+00  E=-8.991641D-02  Symmetry=b1
-              MO Center=  1.5D-16,  4.0D-15,  1.5D+00, r^2= 2.1D+00
+ Vector   21  Occ=0.000000D+00  E=-8.955222D-02  Symmetry=b1
+              MO Center=  4.1D-17, -2.1D-15,  1.5D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67      0.492006  5 C  px                63      0.453144  5 C  px         
-    21     -0.211400  2 O  px                35     -0.211400  3 O  px         
-    25     -0.181170  2 O  px                39     -0.181170  3 O  px         
-    49      0.159880  4 C  px                53      0.104491  4 C  px         
-     7     -0.086036  1 Na px                59     -0.034728  4 C  d  1       
+    67      0.492251  5 C  px                63      0.453291  5 C  px         
+    21     -0.211288  2 O  px                35     -0.211288  3 O  px         
+    25     -0.180922  2 O  px                39     -0.180922  3 O  px         
+    49      0.160302  4 C  px                53      0.103505  4 C  px         
+     7     -0.085867  1 Na px                59     -0.034699  4 C  d  1       
 
- Vector   22  Occ=0.000000D+00  E=-2.960308D-03  Symmetry=a1
-              MO Center=  2.1D-14, -1.3D-14, -2.2D+00, r^2= 9.1D+00
+ Vector   22  Occ=0.000000D+00  E=-2.977825D-03  Symmetry=a1
+              MO Center=  2.2D-14,  1.3D-14, -2.3D+00, r^2= 9.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.163085  1 Na s                  2     -0.196778  1 Na s          
-    66     -0.191521  5 C  s                 24     -0.132580  2 O  s          
-    38     -0.132580  3 O  s                  6     -0.116374  1 Na s          
-     9     -0.113301  1 Na pz                23      0.067242  2 O  pz         
-    37      0.067242  3 O  pz                20     -0.059821  2 O  s          
+    10      1.159007  1 Na s                  2     -0.196436  1 Na s          
+    66     -0.190347  5 C  s                 24     -0.130482  2 O  s          
+    38     -0.130482  3 O  s                  6     -0.113099  1 Na s          
+     9     -0.112641  1 Na pz                23      0.067454  2 O  pz         
+    37      0.067454  3 O  pz                20     -0.059374  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.876105D-02  Symmetry=b1
-              MO Center=  2.3D-15,  7.7D-16, -1.9D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.888059D-02  Symmetry=b1
+              MO Center= -1.4D-14,  5.0D-16, -1.9D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.032050  1 Na px                49     -0.134546  4 C  px         
-    53     -0.129733  4 C  px                 3     -0.057079  1 Na px         
-    67      0.054830  5 C  px                 7     -0.039264  1 Na px         
+    11      1.032196  1 Na px                49     -0.134189  4 C  px         
+    53     -0.130399  4 C  px                 3     -0.057036  1 Na px         
+    67      0.055203  5 C  px                 7     -0.039482  1 Na px         
 
- Vector   24  Occ=0.000000D+00  E= 2.942591D-02  Symmetry=b2
-              MO Center= -6.0D-18,  1.3D-14, -2.0D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.939366D-02  Symmetry=b2
+              MO Center= -3.5D-16, -1.1D-14, -2.0D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.092808  1 Na py                24      0.112699  2 O  s          
-    38     -0.112699  3 O  s                  8     -0.100395  1 Na py         
-    26     -0.053173  2 O  py                40     -0.053173  3 O  py         
-    50      0.052762  4 C  py                22     -0.050381  2 O  py         
-    36     -0.050381  3 O  py                20      0.048722  2 O  s          
+    12      1.092783  1 Na py                24      0.112484  2 O  s          
+    38     -0.112484  3 O  s                  8     -0.100232  1 Na py         
+    26     -0.053222  2 O  py                40     -0.053222  3 O  py         
+    50      0.052882  4 C  py                22     -0.050381  2 O  py         
+    36     -0.050381  3 O  py                20      0.048762  2 O  s          
 
- Vector   25  Occ=0.000000D+00  E= 3.527908D-02  Symmetry=a1
-              MO Center= -1.7D-14,  1.1D-15, -1.6D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.548531D-02  Symmetry=a1
+              MO Center= -8.8D-15, -2.5D-15, -1.5D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.231573  1 Na pz                10      0.476046  1 Na s          
-     6     -0.381744  1 Na s                  9     -0.250160  1 Na pz         
-    66     -0.245807  5 C  s                 24     -0.174384  2 O  s          
-    38     -0.174384  3 O  s                 55     -0.135732  4 C  pz         
-    69     -0.093235  5 C  pz                76      0.079144  6 H  s          
+    13      1.231633  1 Na pz                10      0.484431  1 Na s          
+     6     -0.380817  1 Na s                  9     -0.249600  1 Na pz         
+    66     -0.247157  5 C  s                 24     -0.174297  2 O  s          
+    38     -0.174297  3 O  s                 55     -0.133554  4 C  pz         
+    69     -0.091795  5 C  pz                76      0.078679  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.053179D-01  Symmetry=b1
-              MO Center=  3.0D-16, -5.0D-16,  7.3D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 1.057927D-01  Symmetry=b1
+              MO Center= -2.3D-15,  1.2D-15,  7.3D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.627679  4 C  px                49      0.558884  4 C  px         
-    67     -0.480814  5 C  px                25     -0.330533  2 O  px         
-    39     -0.330533  3 O  px                21     -0.277435  2 O  px         
-    35     -0.277435  3 O  px                63     -0.268157  5 C  px         
-    11      0.230442  1 Na px                 7     -0.156931  1 Na px         
+    53      0.627099  4 C  px                49      0.559638  4 C  px         
+    67     -0.481062  5 C  px                25     -0.330235  2 O  px         
+    39     -0.330235  3 O  px                21     -0.277157  2 O  px         
+    35     -0.277157  3 O  px                63     -0.267667  5 C  px         
+    11      0.230610  1 Na px                 7     -0.156972  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.345050D-01  Symmetry=a1
-              MO Center=  2.1D-15, -2.1D-15, -3.0D+00, r^2= 9.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.343975D-01  Symmetry=a1
+              MO Center=  2.7D-15,  6.2D-16, -3.0D+00, r^2= 9.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.950910  1 Na s                 10     -1.685251  1 Na s          
-     9     -0.482196  1 Na pz                13      0.389607  1 Na pz         
-    66      0.119912  5 C  s                  5      0.085832  1 Na pz         
-    52      0.085315  4 C  s                 23      0.073845  2 O  pz         
-    37      0.073845  3 O  pz                27      0.072410  2 O  pz         
+     6      1.948365  1 Na s                 10     -1.684767  1 Na s          
+     9     -0.487007  1 Na pz                13      0.391050  1 Na pz         
+    66      0.118771  5 C  s                  5      0.086474  1 Na pz         
+    52      0.084573  4 C  s                 23      0.073462  2 O  pz         
+    37      0.073462  3 O  pz                27      0.071836  2 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.613416D-01  Symmetry=a1
-              MO Center=  1.2D-15, -5.3D-15,  2.4D+00, r^2= 4.7D+00
+ Vector   28  Occ=0.000000D+00  E= 1.615243D-01  Symmetry=a1
+              MO Center=  3.8D-17, -4.1D-17,  2.4D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.721992  5 C  s                 76     -1.434808  6 H  s          
-    78     -1.434808  7 H  s                 69      0.827315  5 C  pz         
-    10      0.302658  1 Na s                 65      0.258307  5 C  pz         
-    13      0.217288  1 Na pz                62      0.175795  5 C  s          
-     9      0.173870  1 Na pz                55      0.137818  4 C  pz         
+    66      1.722571  5 C  s                 76     -1.432732  6 H  s          
+    78     -1.432732  7 H  s                 69      0.822178  5 C  pz         
+    10      0.300012  1 Na s                 65      0.259027  5 C  pz         
+    13      0.217458  1 Na pz                62      0.175499  5 C  s          
+     9      0.173320  1 Na pz                55      0.135661  4 C  pz         
 
- Vector   29  Occ=0.000000D+00  E= 1.707110D-01  Symmetry=b2
-              MO Center= -9.0D-16,  8.1D-15,  8.0D-01, r^2= 9.6D+00
+ Vector   29  Occ=0.000000D+00  E= 1.708482D-01  Symmetry=b2
+              MO Center= -3.2D-16,  3.2D-15,  8.0D-01, r^2= 9.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.231103  6 H  s                 78     -1.231103  7 H  s          
-    68      1.129809  5 C  py                 8      0.901917  1 Na py         
-    12     -0.502637  1 Na py                64      0.324795  5 C  py         
-    54     -0.160885  4 C  py                 4     -0.139531  1 Na py         
-    50      0.106133  4 C  py                24      0.081215  2 O  s          
+    76      1.232002  6 H  s                 78     -1.232002  7 H  s          
+    68      1.131772  5 C  py                 8      0.902399  1 Na py         
+    12     -0.502798  1 Na py                64      0.324645  5 C  py         
+    54     -0.162386  4 C  py                 4     -0.139578  1 Na py         
+    50      0.106302  4 C  py                24      0.080579  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.789384D-01  Symmetry=b1
-              MO Center= -1.1D-14,  3.2D-16, -1.9D+00, r^2= 7.7D+00
+ Vector   30  Occ=0.000000D+00  E= 1.791256D-01  Symmetry=b1
+              MO Center=  2.4D-16,  1.1D-16, -1.9D+00, r^2= 7.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.384748  1 Na px                11     -0.857192  1 Na px         
-     3     -0.222823  1 Na px                25     -0.108492  2 O  px         
-    39     -0.108492  3 O  px                21     -0.099661  2 O  px         
-    35     -0.099661  3 O  px                53      0.056387  4 C  px         
-    63      0.041034  5 C  px                49      0.029588  4 C  px         
+     7      1.384667  1 Na px                11     -0.857051  1 Na px         
+     3     -0.222820  1 Na px                25     -0.108136  2 O  px         
+    39     -0.108136  3 O  px                21     -0.099498  2 O  px         
+    35     -0.099498  3 O  px                53      0.055986  4 C  px         
+    63      0.040941  5 C  px                49      0.029783  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.035585D-01  Symmetry=b2
-              MO Center= -4.1D-16,  3.1D-15, -3.2D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.037077D-01  Symmetry=b2
+              MO Center= -3.7D-16,  2.5D-15, -3.1D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.148277  1 Na py                76     -1.062127  6 H  s          
-    78      1.062127  7 H  s                 68     -0.939029  5 C  py         
-    12     -0.679601  1 Na py                64     -0.285253  5 C  py         
-     4     -0.169067  1 Na py                24      0.164933  2 O  s          
-    38     -0.164933  3 O  s                 54      0.148337  4 C  py         
+     8      1.147773  1 Na py                76     -1.064467  6 H  s          
+    78      1.064467  7 H  s                 68     -0.942408  5 C  py         
+    12     -0.679693  1 Na py                64     -0.285512  5 C  py         
+     4     -0.169018  1 Na py                24      0.166603  2 O  s          
+    38     -0.166603  3 O  s                 54      0.151630  4 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.375748D-01  Symmetry=a1
-              MO Center=  1.0D-15, -9.9D-15, -8.6D-01, r^2= 8.2D+00
+ Vector   32  Occ=0.000000D+00  E= 2.377499D-01  Symmetry=a1
+              MO Center= -3.4D-16, -1.2D-14, -8.7D-01, r^2= 8.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.533093  1 Na pz                66     -1.318357  5 C  s          
-    52      1.223926  4 C  s                  6      1.026473  1 Na s          
-    55      0.889145  4 C  pz                69      0.849423  5 C  pz         
-    13     -0.750765  1 Na pz                10     -0.583447  1 Na s          
-    24     -0.375953  2 O  s                 38     -0.375953  3 O  s          
+     9      1.535012  1 Na pz                66     -1.315928  5 C  s          
+    52      1.210652  4 C  s                  6      1.035256  1 Na s          
+    55      0.888540  4 C  pz                69      0.843534  5 C  pz         
+    13     -0.751976  1 Na pz                10     -0.589112  1 Na s          
+    24     -0.372719  2 O  s                 38     -0.372719  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.884164D-01  Symmetry=a1
-              MO Center= -1.7D-16, -3.5D-16,  9.5D-01, r^2= 5.2D+00
+ Vector   33  Occ=0.000000D+00  E= 2.886067D-01  Symmetry=a1
+              MO Center= -6.6D-17, -5.3D-16,  9.8D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.927689  4 C  s                 69      1.922824  5 C  pz         
-    66     -1.545254  5 C  s                 55      1.142359  4 C  pz         
-     9     -0.684532  1 Na pz                 6     -0.451651  1 Na s          
-    27     -0.367499  2 O  pz                41     -0.367499  3 O  pz         
-    76     -0.344600  6 H  s                 78     -0.344600  7 H  s          
+    52      2.934221  4 C  s                 69      1.932147  5 C  pz         
+    66     -1.559586  5 C  s                 55      1.154025  4 C  pz         
+     9     -0.673715  1 Na pz                 6     -0.445617  1 Na s          
+    27     -0.366501  2 O  pz                41     -0.366501  3 O  pz         
+    76     -0.341458  6 H  s                 78     -0.341458  7 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 3.784684D-01  Symmetry=a1
-              MO Center=  1.9D-17, -3.0D-13, -1.4D-01, r^2= 3.7D+00
+ Vector   34  Occ=0.000000D+00  E= 3.786102D-01  Symmetry=a1
+              MO Center= -4.6D-17, -1.3D-13, -1.4D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.934005  4 C  pz                52     -1.555086  4 C  s          
-    24      1.051250  2 O  s                 38      1.051250  3 O  s          
-    66     -0.984352  5 C  s                 69      0.949805  5 C  pz         
-    26      0.772956  2 O  py                40     -0.772956  3 O  py         
-    51      0.407679  4 C  pz                 9      0.339998  1 Na pz         
+    55      1.929530  4 C  pz                52     -1.549949  4 C  s          
+    24      1.049059  2 O  s                 38      1.049059  3 O  s          
+    66     -0.982699  5 C  s                 69      0.948111  5 C  pz         
+    26      0.772212  2 O  py                40     -0.772212  3 O  py         
+    51      0.407542  4 C  pz                 9      0.336853  1 Na pz         
 
- Vector   35  Occ=0.000000D+00  E= 3.864534D-01  Symmetry=b2
-              MO Center= -3.0D-17,  3.1D-13,  6.8D-01, r^2= 4.6D+00
+ Vector   35  Occ=0.000000D+00  E= 3.870243D-01  Symmetry=b2
+              MO Center=  6.9D-18,  1.4D-13,  6.7D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.634599  4 C  py                24      1.594080  2 O  s          
-    38     -1.594080  3 O  s                 68     -0.996919  5 C  py         
-    76     -0.794179  6 H  s                 78      0.794179  7 H  s          
-    26      0.492021  2 O  py                40      0.492021  3 O  py         
-    27      0.471337  2 O  pz                41     -0.471337  3 O  pz         
+    54      2.632970  4 C  py                24      1.593674  2 O  s          
+    38     -1.593674  3 O  s                 68     -0.998925  5 C  py         
+    76     -0.792857  6 H  s                 78      0.792857  7 H  s          
+    26      0.493062  2 O  py                40      0.493062  3 O  py         
+    27      0.470556  2 O  pz                41     -0.470556  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.153176D-01  Symmetry=a2
-              MO Center=  1.4D-15,  6.0D-16, -1.9D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.154609D-01  Symmetry=a2
+              MO Center=  6.8D-16,  6.7D-16, -1.9D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.000313  1 Na d -2              21      0.100653  2 O  px         
-    35     -0.100653  3 O  px                25      0.035112  2 O  px         
-    39     -0.035112  3 O  px         
+    14      1.000283  1 Na d -2              21      0.100750  2 O  px         
+    35     -0.100750  3 O  px                25      0.035054  2 O  px         
+    39     -0.035054  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.221949D-01  Symmetry=b1
-              MO Center= -1.8D-16,  3.6D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.223262D-01  Symmetry=b1
+              MO Center= -5.9D-15,  4.0D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.969429  1 Na d  1              53     -0.254925  4 C  px         
-    49      0.232576  4 C  px                21      0.141338  2 O  px         
-    35      0.141338  3 O  px                25      0.121797  2 O  px         
-    39      0.121797  3 O  px                67      0.053764  5 C  px         
-    31     -0.028624  2 O  d  1              45     -0.028624  3 O  d  1       
+    17      0.970005  1 Na d  1              53     -0.252198  4 C  px         
+    49      0.230981  4 C  px                21      0.141445  2 O  px         
+    35      0.141445  3 O  px                25      0.121415  2 O  px         
+    39      0.121415  3 O  px                67      0.053348  5 C  px         
+    31     -0.028601  2 O  d  1              45     -0.028601  3 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.236886D-01  Symmetry=a1
-              MO Center= -7.8D-18, -1.4D-14, -1.5D+00, r^2= 4.3D+00
+ Vector   38  Occ=0.000000D+00  E= 4.238645D-01  Symmetry=a1
+              MO Center=  6.5D-15, -9.7D-15, -1.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.919108  1 Na d  2              55      0.894877  4 C  pz         
-    69      0.758628  5 C  pz                66     -0.624689  5 C  s          
-    24      0.416677  2 O  s                 38      0.416677  3 O  s          
-    26      0.289786  2 O  py                40     -0.289786  3 O  py         
-    51      0.272923  4 C  pz                16      0.244517  1 Na d  0       
+    18      0.919423  1 Na d  2              55      0.889693  4 C  pz         
+    69      0.755253  5 C  pz                66     -0.621819  5 C  s          
+    24      0.413590  2 O  s                 38      0.413590  3 O  s          
+    26      0.288237  2 O  py                40     -0.288237  3 O  py         
+    51      0.271511  4 C  pz                16      0.244786  1 Na d  0       
 
- Vector   39  Occ=0.000000D+00  E= 5.521477D-01  Symmetry=b2
-              MO Center= -1.2D-16, -2.7D-14, -1.5D+00, r^2= 4.2D+00
+ Vector   39  Occ=0.000000D+00  E= 5.521790D-01  Symmetry=b2
+              MO Center=  2.5D-16, -3.0D-14, -1.5D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.234175  1 Na d -1              54     -1.003720  4 C  py         
-     8      0.511504  1 Na py                27     -0.446457  2 O  pz         
-    41      0.446457  3 O  pz                23     -0.237878  2 O  pz         
-    37      0.237878  3 O  pz                76      0.211248  6 H  s          
-    78     -0.211248  7 H  s                 24     -0.165119  2 O  s          
+    15      1.233598  1 Na d -1              54     -1.008026  4 C  py         
+     8      0.511804  1 Na py                27     -0.447654  2 O  pz         
+    41      0.447654  3 O  pz                23     -0.238658  2 O  pz         
+    37      0.238658  3 O  pz                76      0.213792  6 H  s          
+    78     -0.213792  7 H  s                 24     -0.168255  2 O  s          
 
- Vector   40  Occ=0.000000D+00  E= 5.787920D-01  Symmetry=a1
-              MO Center= -1.1D-15,  4.4D-14, -6.0D-01, r^2= 5.8D+00
+ Vector   40  Occ=0.000000D+00  E= 5.785956D-01  Symmetry=a1
+              MO Center= -1.5D-16,  4.7D-14, -5.9D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.168934  1 Na pz                16      1.120798  1 Na d  0       
-    69      1.126086  5 C  pz                 6      0.978905  1 Na s          
-    55      0.894949  4 C  pz                66     -0.465670  5 C  s          
-    48     -0.428551  4 C  s                 52      0.412431  4 C  s          
-    65     -0.378817  5 C  pz                18     -0.376029  1 Na d  2       
+     9      1.170441  1 Na pz                16      1.119667  1 Na d  0       
+    69      1.123632  5 C  pz                 6      0.979088  1 Na s          
+    55      0.894888  4 C  pz                66     -0.463565  5 C  s          
+    48     -0.427880  4 C  s                 52      0.408884  4 C  s          
+    65     -0.380878  5 C  pz                18     -0.376062  1 Na d  2       
 
- Vector   41  Occ=0.000000D+00  E= 5.907696D-01  Symmetry=b1
-              MO Center= -2.4D-17, -5.2D-18,  1.4D+00, r^2= 2.8D+00
+ Vector   41  Occ=0.000000D+00  E= 5.916219D-01  Symmetry=b1
+              MO Center= -2.6D-16, -1.9D-16,  1.4D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.885731  5 C  px                53     -0.700069  4 C  px         
-    67     -0.690942  5 C  px                49      0.577136  4 C  px         
-    17     -0.210122  1 Na d  1              11      0.146403  1 Na px         
-    25      0.061192  2 O  px                39      0.061192  3 O  px         
-    21      0.057648  2 O  px                35      0.057648  3 O  px         
+    63      0.890168  5 C  px                67     -0.698662  5 C  px         
+    53     -0.689563  4 C  px                49      0.571435  4 C  px         
+    17     -0.206649  1 Na d  1              11      0.145949  1 Na px         
+    25      0.059641  2 O  px                39      0.059641  3 O  px         
+    21      0.058198  2 O  px                35      0.058198  3 O  px         
 
- Vector   42  Occ=0.000000D+00  E= 5.961131D-01  Symmetry=a1
-              MO Center=  8.6D-16,  9.1D-15,  1.3D+00, r^2= 3.5D+00
+ Vector   42  Occ=0.000000D+00  E= 5.963397D-01  Symmetry=a1
+              MO Center= -2.4D-17,  8.7D-15,  1.3D+00, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.310034  5 C  pz                52      0.992792  4 C  s          
-    65     -0.778814  5 C  pz                51     -0.628941  4 C  pz         
-    55      0.514726  4 C  pz                16     -0.410279  1 Na d  0       
-    75     -0.257256  6 H  s                 77     -0.257256  7 H  s          
-     9     -0.254918  1 Na pz                27     -0.186368  2 O  pz         
+    69      1.294604  5 C  pz                52      0.981479  4 C  s          
+    65     -0.777497  5 C  pz                51     -0.630156  4 C  pz         
+    55      0.501387  4 C  pz                16     -0.415952  1 Na d  0       
+     9     -0.260933  1 Na pz                75     -0.257733  6 H  s          
+    77     -0.257733  7 H  s                 27     -0.185977  2 O  pz         
 
- Vector   43  Occ=0.000000D+00  E= 6.458440D-01  Symmetry=b2
-              MO Center= -1.0D-16,  9.0D-15,  5.9D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.462569D-01  Symmetry=b2
+              MO Center= -9.6D-17,  8.1D-15,  5.9D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54     -1.129481  4 C  py                50      1.052724  4 C  py         
-    24     -0.398148  2 O  s                 38      0.398148  3 O  s          
-    22      0.252290  2 O  py                36      0.252290  3 O  py         
-    68     -0.249475  5 C  py                76     -0.212929  6 H  s          
-    78      0.212929  7 H  s                 57      0.135811  4 C  d -1       
+    54     -1.142810  4 C  py                50      1.052402  4 C  py         
+    24     -0.403996  2 O  s                 38      0.403996  3 O  s          
+    22      0.252142  2 O  py                36      0.252142  3 O  py         
+    68     -0.243100  5 C  py                76     -0.210182  6 H  s          
+    78      0.210182  7 H  s                 57      0.135529  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.784119D-01  Symmetry=b1
-              MO Center= -6.8D-16, -4.4D-16,  1.2D+00, r^2= 3.4D+00
+ Vector   44  Occ=0.000000D+00  E= 6.791898D-01  Symmetry=b1
+              MO Center= -1.6D-16, -4.0D-16,  1.2D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.539833  4 C  px                67     -1.121752  5 C  px         
-    49     -0.787174  4 C  px                63      0.649732  5 C  px         
-    17      0.348049  1 Na d  1               7     -0.197382  1 Na px         
-    25     -0.197313  2 O  px                39     -0.197313  3 O  px         
-    59     -0.048084  4 C  d  1              28     -0.045027  2 O  d -2       
+    53      1.545176  4 C  px                67     -1.117185  5 C  px         
+    49     -0.791357  4 C  px                63      0.643633  5 C  px         
+    17      0.348633  1 Na d  1               7     -0.197740  1 Na px         
+    25     -0.197539  2 O  px                39     -0.197539  3 O  px         
+    59     -0.048063  4 C  d  1              28     -0.045188  2 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 7.043699D-01  Symmetry=a1
-              MO Center= -1.5D-16, -2.4D-14,  1.3D+00, r^2= 3.3D+00
+ Vector   45  Occ=0.000000D+00  E= 7.048076D-01  Symmetry=a1
+              MO Center=  4.6D-17, -2.3D-14,  1.3D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.498608  4 C  s                 48     -0.992595  4 C  s          
-    66      0.893772  5 C  s                 62     -0.857256  5 C  s          
-    75     -0.444070  6 H  s                 77     -0.444070  7 H  s          
-    16     -0.328544  1 Na d  0              65      0.288981  5 C  pz         
-    10     -0.252423  1 Na s                 13     -0.230756  1 Na pz         
+    52      1.489125  4 C  s                 48     -0.991483  4 C  s          
+    66      0.900546  5 C  s                 62     -0.856997  5 C  s          
+    75     -0.444141  6 H  s                 77     -0.444141  7 H  s          
+    16     -0.328995  1 Na d  0              65      0.291353  5 C  pz         
+    10     -0.252388  1 Na s                 13     -0.230623  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.398554D-01  Symmetry=b2
-              MO Center=  1.4D-18,  4.1D-15,  2.1D+00, r^2= 2.9D+00
+ Vector   46  Occ=0.000000D+00  E= 8.403626D-01  Symmetry=b2
+              MO Center= -1.9D-17,  4.1D-15,  2.1D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.532760  5 C  py                54     -2.507073  4 C  py         
-    76      1.956433  6 H  s                 78     -1.956433  7 H  s          
-    64     -1.161376  5 C  py                24     -1.102210  2 O  s          
-    38      1.102210  3 O  s                 27     -0.407529  2 O  pz         
-    41      0.407529  3 O  pz                26     -0.308956  2 O  py         
+    68      3.531363  5 C  py                54     -2.494234  4 C  py         
+    76      1.957212  6 H  s                 78     -1.957212  7 H  s          
+    64     -1.162552  5 C  py                24     -1.096040  2 O  s          
+    38      1.096040  3 O  s                 27     -0.404847  2 O  pz         
+    41      0.404847  3 O  pz                26     -0.307949  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 9.104090D-01  Symmetry=a1
-              MO Center=  5.7D-16,  3.8D-14,  4.5D-01, r^2= 4.8D+00
+ Vector   47  Occ=0.000000D+00  E= 9.109657D-01  Symmetry=a1
+              MO Center=  1.0D-16,  5.4D-14,  4.7D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.376974  4 C  s                 55     -2.581828  4 C  pz         
-     9     -1.525971  1 Na pz                 6     -1.363367  1 Na s          
-    66      1.246964  5 C  s                 48     -1.173024  4 C  s          
-    24     -1.043871  2 O  s                 38     -1.043871  3 O  s          
-    16     -0.927656  1 Na d  0              76     -0.640116  6 H  s          
+    52      3.361349  4 C  s                 55     -2.556814  4 C  pz         
+     9     -1.515872  1 Na pz                 6     -1.354007  1 Na s          
+    66      1.261101  5 C  s                 48     -1.171922  4 C  s          
+    24     -1.035602  2 O  s                 38     -1.035602  3 O  s          
+    16     -0.920817  1 Na d  0              76     -0.651953  6 H  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.349631D-01  Symmetry=a1
-              MO Center= -9.3D-17, -5.9D-13,  9.8D-01, r^2= 4.9D+00
+ Vector   48  Occ=0.000000D+00  E= 9.349876D-01  Symmetry=a1
+              MO Center=  7.1D-18,  8.5D-16,  9.7D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.125274  4 C  pz                69      1.673773  5 C  pz         
-    52      1.311327  4 C  s                 66     -1.166659  5 C  s          
-     6      1.019559  1 Na s                  9      0.998590  1 Na pz         
-    76     -0.833419  6 H  s                 78     -0.833419  7 H  s          
-    16      0.632545  1 Na d  0              51     -0.623632  4 C  pz         
+    55      3.155032  4 C  pz                69      1.675332  5 C  pz         
+    52      1.282516  4 C  s                 66     -1.170046  5 C  s          
+     6      1.029765  1 Na s                  9      1.011369  1 Na pz         
+    76     -0.833824  6 H  s                 78     -0.833824  7 H  s          
+    16      0.640217  1 Na d  0              51     -0.626620  4 C  pz         
 
- Vector   49  Occ=0.000000D+00  E= 9.436872D-01  Symmetry=b2
-              MO Center=  5.8D-17,  5.8D-13,  6.8D-01, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.442580D-01  Symmetry=b2
+              MO Center=  1.2D-16,  1.9D-13,  6.8D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.882930  4 C  py                26      0.933668  2 O  py         
-    40      0.933668  3 O  py                24      0.844925  2 O  s          
-    38     -0.844925  3 O  s                 68     -0.808610  5 C  py         
-    75     -0.534167  6 H  s                 77      0.534167  7 H  s          
-    27      0.514497  2 O  pz                41     -0.514497  3 O  pz         
+    54      1.880975  4 C  py                26      0.935983  2 O  py         
+    40      0.935983  3 O  py                24      0.843749  2 O  s          
+    38     -0.843749  3 O  s                 68     -0.811106  5 C  py         
+    75     -0.532053  6 H  s                 77      0.532053  7 H  s          
+    27      0.515285  2 O  pz                41     -0.515285  3 O  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.660260D-01  Symmetry=a1
-              MO Center=  3.9D-17, -1.4D-15,  6.2D-01, r^2= 4.6D+00
+ Vector   50  Occ=0.000000D+00  E= 9.662682D-01  Symmetry=a1
+              MO Center=  6.4D-17, -2.0D-13,  6.1D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.846443  4 C  s                 55     -1.622615  4 C  pz         
-    66     -1.602513  5 C  s                 26     -1.181160  2 O  py         
-    40      1.181160  3 O  py                62      1.114162  5 C  s          
-    24     -0.930691  2 O  s                 38     -0.930691  3 O  s          
-    76      0.720938  6 H  s                 78      0.720938  7 H  s          
+    52      2.875696  4 C  s                 55     -1.623218  4 C  pz         
+    66     -1.596657  5 C  s                 26     -1.185720  2 O  py         
+    40      1.185720  3 O  py                62      1.108873  5 C  s          
+    24     -0.935310  2 O  s                 38     -0.935310  3 O  s          
+    76      0.710097  6 H  s                 78      0.710097  7 H  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.939493D-01  Symmetry=a2
-              MO Center=  2.2D-16, -1.6D-14, -3.2D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.941566D-01  Symmetry=a2
+              MO Center=  5.0D-16, -2.0D-14, -3.1D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.810436  2 O  px                39     -0.810436  3 O  px         
-    21     -0.679234  2 O  px                35      0.679234  3 O  px         
-    14      0.233233  1 Na d -2              70     -0.045445  5 C  d -2       
-    28     -0.033395  2 O  d -2              42     -0.033395  3 O  d -2       
-    56      0.025920  4 C  d -2              31     -0.025305  2 O  d  1       
+    25      0.810281  2 O  px                39     -0.810281  3 O  px         
+    21     -0.679267  2 O  px                35      0.679267  3 O  px         
+    14      0.233274  1 Na d -2              70     -0.045503  5 C  d -2       
+    28     -0.033398  2 O  d -2              42     -0.033398  3 O  d -2       
+    56      0.025883  4 C  d -2              31     -0.025217  2 O  d  1       
 
- Vector   52  Occ=0.000000D+00  E= 1.076027D+00  Symmetry=b2
-              MO Center= -2.4D-16,  7.2D-14,  9.0D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.077419D+00  Symmetry=b2
+              MO Center= -6.3D-16,  8.9D-14,  9.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.352576  4 C  py                68     -1.709939  5 C  py         
-    24      0.886763  2 O  s                 38     -0.886763  3 O  s          
-    75     -0.613054  6 H  s                 77      0.613054  7 H  s          
-    26     -0.480782  2 O  py                40     -0.480782  3 O  py         
-    22      0.401196  2 O  py                36      0.401196  3 O  py         
+    54      2.367556  4 C  py                68     -1.724534  5 C  py         
+    24      0.893085  2 O  s                 38     -0.893085  3 O  s          
+    75     -0.614912  6 H  s                 77      0.614912  7 H  s          
+    26     -0.475976  2 O  py                40     -0.475976  3 O  py         
+    22      0.400291  2 O  py                36      0.400291  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.097446D+00  Symmetry=a1
-              MO Center= -6.2D-17, -8.3D-14,  1.3D+00, r^2= 4.0D+00
+ Vector   53  Occ=0.000000D+00  E= 1.097923D+00  Symmetry=a1
+              MO Center=  8.3D-17, -1.2D-13,  1.3D+00, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.250642  5 C  s                 55     -4.648373  4 C  pz         
-    52     -2.665568  4 C  s                 69     -1.782586  5 C  pz         
-    62     -1.542042  5 C  s                 48      0.993853  4 C  s          
-     9     -0.941415  1 Na pz                 6     -0.925612  1 Na s          
-    26     -0.757888  2 O  py                40      0.757888  3 O  py         
+    66      6.257697  5 C  s                 55     -4.645901  4 C  pz         
+    52     -2.683993  4 C  s                 69     -1.788814  5 C  pz         
+    62     -1.543389  5 C  s                 48      0.995783  4 C  s          
+     9     -0.939073  1 Na pz                 6     -0.923659  1 Na s          
+    26     -0.755662  2 O  py                40      0.755662  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.121176D+00  Symmetry=b1
-              MO Center=  6.5D-16,  1.8D-14, -4.6D-02, r^2= 3.0D+00
+ Vector   54  Occ=0.000000D+00  E= 1.121319D+00  Symmetry=b1
+              MO Center= -7.2D-17,  2.2D-14, -4.5D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.073257  2 O  px                39      1.073257  3 O  px         
-    53     -0.813748  4 C  px                21     -0.664744  2 O  px         
-    35     -0.664744  3 O  px                17      0.271676  1 Na d  1       
-     7     -0.223697  1 Na px                67      0.133099  5 C  px         
-    49      0.101864  4 C  px                28     -0.066799  2 O  d -2       
+    25      1.073041  2 O  px                39      1.073041  3 O  px         
+    53     -0.814242  4 C  px                21     -0.664694  2 O  px         
+    35     -0.664694  3 O  px                17      0.271295  1 Na d  1       
+     7     -0.223502  1 Na px                67      0.133017  5 C  px         
+    49      0.102517  4 C  px                28     -0.066943  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.178979D+00  Symmetry=a1
-              MO Center= -4.8D-17, -3.3D-15,  1.1D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.179399D+00  Symmetry=a1
+              MO Center=  7.3D-17, -1.0D-14,  1.1D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.323239  4 C  s                 27     -1.308721  2 O  pz         
-    41     -1.308721  3 O  pz                66     -1.096050  5 C  s          
-     6     -0.777970  1 Na s                  9     -0.672590  1 Na pz         
-    23      0.592273  2 O  pz                24     -0.590194  2 O  s          
-    37      0.592273  3 O  pz                38     -0.590194  3 O  s          
+    52      2.323870  4 C  s                 27     -1.308431  2 O  pz         
+    41     -1.308431  3 O  pz                66     -1.097481  5 C  s          
+     6     -0.779232  1 Na s                  9     -0.673984  1 Na pz         
+    23      0.592593  2 O  pz                37      0.592593  3 O  pz         
+    24     -0.588779  2 O  s                 38     -0.588779  3 O  s          
 
- Vector   56  Occ=0.000000D+00  E= 1.333040D+00  Symmetry=b2
-              MO Center= -6.8D-17, -4.3D-15, -1.6D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.333375D+00  Symmetry=b2
+              MO Center=  2.6D-18,  1.1D-14, -1.6D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.503663  2 O  pz                41     -1.503663  3 O  pz         
-    54      1.372692  4 C  py                 8     -0.812198  1 Na py         
-    15     -0.730163  1 Na d -1              23     -0.653228  2 O  pz         
-    37      0.653228  3 O  pz                68      0.490624  5 C  py         
-    24      0.477869  2 O  s                 38     -0.477869  3 O  s          
+    27      1.501871  2 O  pz                41     -1.501871  3 O  pz         
+    54      1.364740  4 C  py                 8     -0.811337  1 Na py         
+    15     -0.729242  1 Na d -1              23     -0.653288  2 O  pz         
+    37      0.653288  3 O  pz                68      0.497337  5 C  py         
+    24      0.474737  2 O  s                 38     -0.474737  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.401206D+00  Symmetry=b1
-              MO Center=  2.7D-17,  9.1D-14,  9.1D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.401659D+00  Symmetry=b1
+              MO Center=  3.0D-17,  9.7D-14,  9.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.628142  4 C  d  1              73     -0.502606  5 C  d  1       
-    53      0.261883  4 C  px                28      0.233795  2 O  d -2       
-    42     -0.233795  3 O  d -2              17      0.150502  1 Na d  1       
-    63      0.122296  5 C  px                49     -0.114288  4 C  px         
-    25     -0.079610  2 O  px                39     -0.079610  3 O  px         
+    59      0.627944  4 C  d  1              73     -0.502772  5 C  d  1       
+    53      0.261256  4 C  px                28      0.233717  2 O  d -2       
+    42     -0.233717  3 O  d -2              17      0.150538  1 Na d  1       
+    63      0.122618  5 C  px                49     -0.113915  4 C  px         
+     7     -0.079249  1 Na px                25     -0.079025  2 O  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.448890D+00  Symmetry=a2
-              MO Center=  1.4D-16, -3.0D-14,  3.3D-01, r^2= 1.5D+00
+ Vector   58  Occ=0.000000D+00  E= 1.449134D+00  Symmetry=a2
+              MO Center=  9.9D-17, -3.6D-14,  3.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.604196  4 C  d -2              28     -0.291211  2 O  d -2       
-    42     -0.291211  3 O  d -2              31      0.262584  2 O  d  1       
-    45     -0.262584  3 O  d  1              70      0.212378  5 C  d -2       
-    25      0.140265  2 O  px                39     -0.140265  3 O  px         
-    14      0.096302  1 Na d -2              21      0.057570  2 O  px         
+    56      0.604075  4 C  d -2              28     -0.291428  2 O  d -2       
+    42     -0.291428  3 O  d -2              31      0.262407  2 O  d  1       
+    45     -0.262407  3 O  d  1              70      0.212769  5 C  d -2       
+    25      0.140178  2 O  px                39     -0.140178  3 O  px         
+    14      0.096185  1 Na d -2              21      0.057421  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.711098D+00  Symmetry=a2
-              MO Center=  2.8D-16,  3.9D-15,  1.9D+00, r^2= 9.0D-01
+ Vector   59  Occ=0.000000D+00  E= 1.711434D+00  Symmetry=a2
+              MO Center=  9.8D-17,  4.5D-15,  1.9D+00, r^2= 9.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.970822  5 C  d -2              28      0.124235  2 O  d -2       
-    42      0.124235  3 O  d -2              31     -0.082624  2 O  d  1       
-    45      0.082624  3 O  d  1              56     -0.068866  4 C  d -2       
-    21     -0.051922  2 O  px                35      0.051922  3 O  px         
-    25      0.046376  2 O  px                39     -0.046376  3 O  px         
+    70      0.970706  5 C  d -2              28      0.124625  2 O  d -2       
+    42      0.124625  3 O  d -2              31     -0.082596  2 O  d  1       
+    45      0.082596  3 O  d  1              56     -0.069011  4 C  d -2       
+    21     -0.051995  2 O  px                35      0.051995  3 O  px         
+    25      0.046461  2 O  px                39     -0.046461  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.723256D+00  Symmetry=a1
-              MO Center=  8.7D-17, -4.2D-14, -1.6D-01, r^2= 3.0D+00
+ Vector   60  Occ=0.000000D+00  E= 1.723947D+00  Symmetry=a1
+              MO Center=  1.2D-16, -3.2D-14, -1.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.446096  2 O  s                 38      2.446096  3 O  s          
-    55      1.805934  4 C  pz                20     -1.096336  2 O  s          
-    34     -1.096336  3 O  s                  9     -0.940516  1 Na pz         
-    66     -0.941101  5 C  s                  6     -0.915035  1 Na s          
-    26      0.868283  2 O  py                40     -0.868283  3 O  py         
+    24      2.456360  2 O  s                 38      2.456360  3 O  s          
+    55      1.792786  4 C  pz                20     -1.102362  2 O  s          
+    34     -1.102362  3 O  s                  9     -0.941042  1 Na pz         
+    66     -0.924220  5 C  s                  6     -0.915840  1 Na s          
+    26      0.872274  2 O  py                40     -0.872274  3 O  py         
 
- Vector   61  Occ=0.000000D+00  E= 1.769212D+00  Symmetry=a1
-              MO Center= -1.1D-16,  9.0D-14,  6.0D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.770512D+00  Symmetry=a1
+              MO Center=  1.1D-17,  7.9D-14,  6.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.640251  4 C  s                 66     -1.190701  5 C  s          
-    24     -1.118929  2 O  s                 38     -1.118929  3 O  s          
-    55      0.767789  4 C  pz                48     -0.572635  4 C  s          
-    20      0.548317  2 O  s                 34      0.548317  3 O  s          
-    58      0.410547  4 C  d  0              27     -0.404894  2 O  pz         
+    52      2.642281  4 C  s                 66     -1.207207  5 C  s          
+    24     -1.089385  2 O  s                 38     -1.089385  3 O  s          
+    55      0.793977  4 C  pz                48     -0.580316  4 C  s          
+    20      0.535108  2 O  s                 34      0.535108  3 O  s          
+    27     -0.411235  2 O  pz                41     -0.411235  3 O  pz         
 
- Vector   62  Occ=0.000000D+00  E= 1.836461D+00  Symmetry=b2
-              MO Center= -5.0D-17,  2.4D-13,  1.0D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.836700D+00  Symmetry=b2
+              MO Center=  2.3D-17,  2.4D-13,  1.1D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.565352  2 O  d  0              44     -0.565352  3 O  d  0       
-    68      0.483179  5 C  py                57     -0.464609  4 C  d -1       
-    24      0.376994  2 O  s                 38     -0.376994  3 O  s          
-    15      0.304216  1 Na d -1               8      0.280910  1 Na py         
-    22      0.271486  2 O  py                36      0.271486  3 O  py         
+    30      0.565049  2 O  d  0              44     -0.565049  3 O  d  0       
+    68      0.487268  5 C  py                57     -0.465318  4 C  d -1       
+    24      0.375014  2 O  s                 38     -0.375014  3 O  s          
+    15      0.302821  1 Na d -1               8      0.279659  1 Na py         
+    22      0.272013  2 O  py                36      0.272013  3 O  py         
 
- Vector   63  Occ=0.000000D+00  E= 1.863026D+00  Symmetry=a2
-              MO Center=  9.9D-16,  3.1D-12, -6.5D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.863342D+00  Symmetry=a2
+              MO Center=  7.3D-16,  3.1D-12, -6.5D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.546235  2 O  d  1              45     -0.546235  3 O  d  1       
-    28      0.455298  2 O  d -2              42      0.455298  3 O  d -2       
-    14      0.130682  1 Na d -2              25      0.091531  2 O  px         
-    39     -0.091531  3 O  px                21     -0.058018  2 O  px         
-    35      0.058018  3 O  px                70     -0.028086  5 C  d -2       
+    31      0.546506  2 O  d  1              45     -0.546506  3 O  d  1       
+    28      0.454952  2 O  d -2              42      0.454952  3 O  d -2       
+    14      0.130673  1 Na d -2              25      0.091338  2 O  px         
+    39     -0.091338  3 O  px                21     -0.057887  2 O  px         
+    35      0.057887  3 O  px                70     -0.028346  5 C  d -2       
 
- Vector   64  Occ=0.000000D+00  E= 1.876016D+00  Symmetry=b1
-              MO Center= -2.3D-17, -3.1D-12,  2.4D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.876520D+00  Symmetry=b1
+              MO Center= -3.6D-18, -3.1D-12,  2.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.613862  2 O  d  1              45      0.613862  3 O  d  1       
-    73      0.416684  5 C  d  1              28      0.219246  2 O  d -2       
-    42     -0.219246  3 O  d -2              17      0.213923  1 Na d  1       
-     7     -0.144206  1 Na px                67      0.121934  5 C  px         
-    59      0.113035  4 C  d  1              25      0.109522  2 O  px         
+    31      0.614394  2 O  d  1              45      0.614394  3 O  d  1       
+    73      0.415583  5 C  d  1              28      0.218872  2 O  d -2       
+    42     -0.218872  3 O  d -2              17      0.213813  1 Na d  1       
+     7     -0.144201  1 Na px                67      0.121708  5 C  px         
+    59      0.112888  4 C  d  1              25      0.109009  2 O  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.904688D+00  Symmetry=b2
-              MO Center= -6.4D-16,  5.7D-14,  8.0D-02, r^2= 2.6D+00
+ Vector   65  Occ=0.000000D+00  E= 1.904819D+00  Symmetry=b2
+              MO Center= -7.0D-16,  3.7D-14,  7.8D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.415745  4 C  py                24      3.255136  2 O  s          
-    38     -3.255136  3 O  s                 68     -1.551931  5 C  py         
-    20     -1.147899  2 O  s                 34      1.147899  3 O  s          
-    26      0.741843  2 O  py                40      0.741843  3 O  py         
-    76     -0.536442  6 H  s                 78      0.536442  7 H  s          
+    54      3.407331  4 C  py                24      3.249152  2 O  s          
+    38     -3.249152  3 O  s                 68     -1.549847  5 C  py         
+    20     -1.146959  2 O  s                 34      1.146959  3 O  s          
+    26      0.741486  2 O  py                40      0.741486  3 O  py         
+    76     -0.535249  6 H  s                 78      0.535249  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.942789D+00  Symmetry=a1
-              MO Center=  1.3D-16, -1.1D-13,  3.2D-01, r^2= 2.3D+00
+ Vector   66  Occ=0.000000D+00  E= 1.943248D+00  Symmetry=a1
+              MO Center=  1.4D-16, -8.9D-14,  3.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55     -2.232932  4 C  pz                52      2.115263  4 C  s          
-    24     -1.118186  2 O  s                 38     -1.118186  3 O  s          
-     9     -0.773801  1 Na pz                66      0.769102  5 C  s          
-     6     -0.747605  1 Na s                 26     -0.561663  2 O  py         
-    40      0.561663  3 O  py                30      0.514975  2 O  d  0       
+    55     -2.238559  4 C  pz                52      2.108001  4 C  s          
+    24     -1.118052  2 O  s                 38     -1.118052  3 O  s          
+     9     -0.773524  1 Na pz                66      0.774632  5 C  s          
+     6     -0.747337  1 Na s                 26     -0.561897  2 O  py         
+    40      0.561897  3 O  py                30      0.514665  2 O  d  0       
 
- Vector   67  Occ=0.000000D+00  E= 2.001874D+00  Symmetry=b2
-              MO Center= -2.3D-17, -9.0D-14,  3.0D-01, r^2= 2.2D+00
+ Vector   67  Occ=0.000000D+00  E= 2.001829D+00  Symmetry=b2
+              MO Center= -9.8D-18, -1.2D-13,  3.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.277058  4 C  py                24      1.416540  2 O  s          
-    38     -1.416540  3 O  s                 68     -0.884031  5 C  py         
-    27      0.626233  2 O  pz                41     -0.626233  3 O  pz         
-    32      0.463643  2 O  d  2              46     -0.463643  3 O  d  2       
-    57     -0.419976  4 C  d -1              71      0.407913  5 C  d -1       
+    54      2.287592  4 C  py                24      1.425568  2 O  s          
+    38     -1.425568  3 O  s                 68     -0.889970  5 C  py         
+    27      0.627094  2 O  pz                41     -0.627094  3 O  pz         
+    32      0.463221  2 O  d  2              46     -0.463221  3 O  d  2       
+    57     -0.419812  4 C  d -1              71      0.409818  5 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.078118D+00  Symmetry=a1
-              MO Center=  6.8D-17, -9.3D-14,  1.3D+00, r^2= 2.1D+00
+ Vector   68  Occ=0.000000D+00  E= 2.078844D+00  Symmetry=a1
+              MO Center=  4.6D-17, -8.4D-14,  1.2D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.495602  5 C  s                 55     -1.016997  4 C  pz         
-    74     -0.751919  5 C  d  2              24     -0.597211  2 O  s          
-    38     -0.597211  3 O  s                 62     -0.455816  5 C  s          
-    60     -0.413170  4 C  d  2              75     -0.395517  6 H  s          
-    77     -0.395517  7 H  s                 69     -0.379164  5 C  pz         
+    66      1.499846  5 C  s                 55     -1.021466  4 C  pz         
+    74     -0.749016  5 C  d  2              24     -0.598629  2 O  s          
+    38     -0.598629  3 O  s                 62     -0.456796  5 C  s          
+    60     -0.414521  4 C  d  2              75     -0.394021  6 H  s          
+    77     -0.394021  7 H  s                 69     -0.386121  5 C  pz         
 
- Vector   69  Occ=0.000000D+00  E= 2.094729D+00  Symmetry=b1
-              MO Center=  1.5D-17, -2.2D-14,  8.5D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.095356D+00  Symmetry=b1
+              MO Center=  4.6D-18, -2.2D-14,  8.5D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.701319  5 C  d  1              53     -0.600456  4 C  px         
-    28      0.405935  2 O  d -2              42     -0.405935  3 O  d -2       
-    31     -0.395134  2 O  d  1              45     -0.395134  3 O  d  1       
-    25      0.323417  2 O  px                39      0.323417  3 O  px         
-    67      0.274301  5 C  px                49     -0.245104  4 C  px         
+    73      0.701338  5 C  d  1              53     -0.601326  4 C  px         
+    28      0.407059  2 O  d -2              42     -0.407059  3 O  d -2       
+    31     -0.394257  2 O  d  1              45     -0.394257  3 O  d  1       
+    25      0.323924  2 O  px                39      0.323924  3 O  px         
+    67      0.274606  5 C  px                49     -0.245121  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.122350D+00  Symmetry=b2
-              MO Center= -4.6D-17,  2.2D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.121810D+00  Symmetry=b2
+              MO Center= -3.5D-17,  2.5D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.053808  4 C  py                24      1.549763  2 O  s          
-    38     -1.549763  3 O  s                 68     -1.300664  5 C  py         
-    71     -0.769657  5 C  d -1              75     -0.639309  6 H  s          
-    77      0.639309  7 H  s                 20     -0.503854  2 O  s          
-    34      0.503854  3 O  s                 27      0.465401  2 O  pz         
+    54      2.061501  4 C  py                24      1.554336  2 O  s          
+    38     -1.554336  3 O  s                 68     -1.308008  5 C  py         
+    71     -0.768875  5 C  d -1              75     -0.639247  6 H  s          
+    77      0.639247  7 H  s                 20     -0.504346  2 O  s          
+    34      0.504346  3 O  s                 27      0.466234  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.193406D+00  Symmetry=a1
-              MO Center=  8.0D-17, -5.8D-14,  1.3D+00, r^2= 2.0D+00
+ Vector   71  Occ=0.000000D+00  E= 2.194703D+00  Symmetry=a1
+              MO Center=  7.3D-17, -5.3D-14,  1.3D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.415634  4 C  pz                69      0.821643  5 C  pz         
-    66     -0.789022  5 C  s                 74     -0.625315  5 C  d  2       
-    72     -0.578810  5 C  d  0              24      0.555049  2 O  s          
-    38      0.555049  3 O  s                 60      0.472824  4 C  d  2       
-    51      0.340489  4 C  pz                75     -0.338008  6 H  s          
+    55      1.404582  4 C  pz                69      0.815122  5 C  pz         
+    66     -0.778948  5 C  s                 74     -0.628395  5 C  d  2       
+    72     -0.578693  5 C  d  0              24      0.552420  2 O  s          
+    38      0.552420  3 O  s                 60      0.470822  4 C  d  2       
+    51      0.340883  4 C  pz                75     -0.340453  6 H  s          
 
- Vector   72  Occ=0.000000D+00  E= 2.473831D+00  Symmetry=a1
-              MO Center=  3.1D-16, -2.4D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.474332D+00  Symmetry=a1
+              MO Center=  3.2D-16, -1.6D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      2.985090  5 C  s                 52     -2.480784  4 C  s          
-    55     -2.116280  4 C  pz                69     -1.412335  5 C  pz         
-    72      0.859209  5 C  d  0              60      0.628634  4 C  d  2       
-    58     -0.505326  4 C  d  0              48      0.440369  4 C  s          
-    51     -0.374634  4 C  pz                65     -0.327841  5 C  pz         
+    66      2.991307  5 C  s                 52     -2.485310  4 C  s          
+    55     -2.118989  4 C  pz                69     -1.414244  5 C  pz         
+    72      0.859102  5 C  d  0              60      0.628278  4 C  d  2       
+    58     -0.505714  4 C  d  0              48      0.440643  4 C  s          
+    51     -0.375893  4 C  pz                65     -0.329041  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.509679D+00  Symmetry=b1
-              MO Center= -1.9D-16, -3.6D-14,  4.9D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.509954D+00  Symmetry=b1
+              MO Center= -2.0D-16, -3.8D-14,  4.9D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.889824  4 C  d  1              28     -0.595916  2 O  d -2       
-    42      0.595916  3 O  d -2              73      0.440453  5 C  d  1       
-    25     -0.297123  2 O  px                39     -0.297123  3 O  px         
-    53      0.219838  4 C  px                49      0.200476  4 C  px         
-    17     -0.076138  1 Na d  1               7      0.067948  1 Na px         
+    59      0.890039  4 C  d  1              28     -0.595119  2 O  d -2       
+    42      0.595119  3 O  d -2              73      0.441730  5 C  d  1       
+    25     -0.296462  2 O  px                39     -0.296462  3 O  px         
+    53      0.218859  4 C  px                49      0.199513  4 C  px         
+    17     -0.075983  1 Na d  1               7      0.067858  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.674069D+00  Symmetry=a2
-              MO Center=  5.7D-17, -9.7D-16,  3.0D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.674223D+00  Symmetry=a2
+              MO Center=  5.1D-17,  1.0D-15,  3.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.043939  4 C  d -2              28      0.550818  2 O  d -2       
-    42      0.550818  3 O  d -2              31     -0.428020  2 O  d  1       
-    45      0.428020  3 O  d  1              25      0.255327  2 O  px         
-    39     -0.255327  3 O  px                70     -0.109506  5 C  d -2       
+    56      1.043681  4 C  d -2              28      0.550768  2 O  d -2       
+    42      0.550768  3 O  d -2              31     -0.427617  2 O  d  1       
+    45      0.427617  3 O  d  1              25      0.255210  2 O  px         
+    39     -0.255210  3 O  px                70     -0.109755  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.823971D+00  Symmetry=b2
-              MO Center= -1.4D-17,  1.3D-13,  5.3D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.823814D+00  Symmetry=b2
+              MO Center= -1.4D-17,  1.0D-13,  5.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.279740  2 O  s                 38     -2.279740  3 O  s          
-    54      2.105701  4 C  py                27      0.923281  2 O  pz         
-    41     -0.923281  3 O  pz                50      0.853978  4 C  py         
-    20     -0.837047  2 O  s                 34      0.837047  3 O  s          
-    26      0.811674  2 O  py                40      0.811674  3 O  py         
+    24      2.281844  2 O  s                 38     -2.281844  3 O  s          
+    54      2.109587  4 C  py                27      0.923702  2 O  pz         
+    41     -0.923702  3 O  pz                50      0.854295  4 C  py         
+    20     -0.837386  2 O  s                 34      0.837386  3 O  s          
+    26      0.812366  2 O  py                40      0.812366  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.949799D+00  Symmetry=a1
-              MO Center= -1.2D-17, -5.3D-13,  1.5D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.950124D+00  Symmetry=a1
+              MO Center= -9.6D-19, -5.5D-13,  1.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.676946  4 C  s                 24      2.533163  2 O  s          
-    38      2.533163  3 O  s                 55      1.827660  4 C  pz         
-    26      1.464008  2 O  py                40     -1.464008  3 O  py         
-    48     -1.410654  4 C  s                 32     -0.724773  2 O  d  2       
-    46     -0.724773  3 O  d  2              20     -0.705531  2 O  s          
+    52     -2.676883  4 C  s                 24      2.532831  2 O  s          
+    38      2.532831  3 O  s                 55      1.827911  4 C  pz         
+    26      1.464170  2 O  py                40     -1.464170  3 O  py         
+    48     -1.408685  4 C  s                 32     -0.724745  2 O  d  2       
+    46     -0.724745  3 O  d  2              20     -0.706139  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.007861D+00  Symmetry=b2
-              MO Center=  6.5D-17,  3.3D-13,  4.6D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 3.007692D+00  Symmetry=b2
+              MO Center=  5.9D-17,  3.8D-13,  4.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.932971  2 O  s                 38     -1.932971  3 O  s          
-    54      1.561170  4 C  py                50      1.166116  4 C  py         
-    57     -1.156281  4 C  d -1              26      0.937855  2 O  py         
-    40      0.937855  3 O  py                32     -0.622298  2 O  d  2       
-    46      0.622298  3 O  d  2              68     -0.579887  5 C  py         
+    24      1.928661  2 O  s                 38     -1.928661  3 O  s          
+    54      1.557273  4 C  py                50      1.164547  4 C  py         
+    57     -1.156522  4 C  d -1              26      0.936621  2 O  py         
+    40      0.936621  3 O  py                32     -0.622165  2 O  d  2       
+    46      0.622165  3 O  d  2              68     -0.578765  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.120119D+00  Symmetry=a1
-              MO Center= -3.5D-17,  4.1D-14,  3.4D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.120189D+00  Symmetry=a1
+              MO Center= -3.0D-17,  4.3D-14,  3.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.132695  4 C  s                 58     -0.998082  4 C  d  0       
-    60     -0.922823  4 C  d  2              24     -0.788009  2 O  s          
-    38     -0.788009  3 O  s                 29     -0.748615  2 O  d -1       
-    43      0.748615  3 O  d -1              48      0.637903  4 C  s          
-    27     -0.633839  2 O  pz                41     -0.633839  3 O  pz         
+    52      1.133788  4 C  s                 58     -0.998059  4 C  d  0       
+    60     -0.922816  4 C  d  2              24     -0.788077  2 O  s          
+    38     -0.788077  3 O  s                 29     -0.748377  2 O  d -1       
+    43      0.748377  3 O  d -1              27     -0.633456  2 O  pz         
+    41     -0.633456  3 O  pz                48      0.635530  4 C  s          
 
 
    alpha - beta orbital overlaps 
@@ -6447,12 +6513,12 @@ task dft optimize
 
    alpha     31     32     33     34     35     36     37     38     39     40
     beta     31     32     33     34     35     36     37     38     41     39
- overlap   0.997  0.993  0.994  1.000  1.000  1.000  1.000  1.000  0.962  1.000
+ overlap   0.997  0.993  0.994  1.000  1.000  1.000  1.000  1.000  0.963  1.000
 
 
    alpha     41     42     43     44     45     46     47     48     49     50
     beta     40     42     43     44     45     46     47     48     49     50
- overlap   0.916  0.916  1.000  0.965  0.998  1.000  0.984  0.973  1.000  0.985
+ overlap   0.920  0.919  1.000  0.965  0.998  1.000  0.983  0.973  1.000  0.985
 
 
    alpha     51     52     53     54     55     56     57     58     59     60
@@ -6477,13 +6543,13 @@ task dft optimize
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.18777981
+ x =   0.00000000 y =   0.00000000 z =  -0.18664180
 
  moments of inertia (a.u.)
  ------------------
-         694.387221580319           0.000000000000           0.000000000000
-           0.000000000000         545.433010149940           0.000000000000
-           0.000000000000           0.000000000000         148.954211430379
+         694.323610244039           0.000000000000           0.000000000000
+           0.000000000000         545.227040938562           0.000000000000
+           0.000000000000           0.000000000000         149.096569305477
 
      Multipole analysis of the density
      ---------------------------------
@@ -6493,15 +6559,30 @@ task dft optimize
      0   0 0 0     -0.000000    -21.000000    -20.000000     41.000000
 
      1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0     -0.000000     -0.000000      0.000000      0.000000
-     1   0 0 1     -2.339983     -2.388738      0.948677     -0.899922
+     1   0 1 0      0.000000      0.000000     -0.000000      0.000000
+     1   0 0 1     -2.338972     -2.409709      0.928135     -0.857398
 
-     2   2 0 0    -20.387971    -11.227563     -9.160408      0.000000
+     2   2 0 0    -20.386367    -11.226523     -9.159843      0.000000
      2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0    -26.345296    -52.520020    -51.400231     77.574955
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -5.602925   -155.529637   -141.960577    291.887289
+     2   0 2 0    -26.358008    -52.565931    -51.446033     77.653956
+     2   0 1 1      0.000000     -0.000000      0.000000      0.000000
+     2   0 0 2     -5.651000   -155.482429   -141.911108    291.742538
+
+
+------------------------------------------------------------
+EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:        2         1         0         1         1
+   data(b): 1.05e+06  5.24e+05  0.00e+00  5.24e+05
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used      31 records with       0 large values
 
 
             General Information
@@ -6515,7 +6596,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -6558,7 +6639,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -6586,26 +6667,26 @@ task dft optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 na      0.000000   0.000000  -3.632231    0.000000   0.000000   0.011512
-   2 o       0.000000  -2.112110  -0.044880    0.000000   0.011799  -0.001112
-   3 o       0.000000   2.112110  -0.044880    0.000000  -0.011799  -0.001112
-   4 c       0.000000   0.000000   1.093632    0.000000   0.000000  -0.013009
-   5 c       0.000000   0.000000   3.886468    0.000000   0.000000  -0.000017
-   6 h       0.000000  -1.760510   4.946056    0.000000  -0.000327   0.001869
-   7 h       0.000000   1.760510   4.946056    0.000000   0.000327   0.001869
+   1 na      0.000000   0.000000  -3.630958    0.000000   0.000000   0.011298
+   2 o       0.000000  -2.113046  -0.043251    0.000000   0.011457  -0.001063
+   3 o       0.000000   2.113046  -0.043251    0.000000  -0.011457  -0.001063
+   4 c       0.000000   0.000000   1.095044    0.000000   0.000000  -0.012586
+   5 c       0.000000   0.000000   3.886453    0.000000   0.000000  -0.000280
+   6 h       0.000000  -1.762742   4.943092    0.000000  -0.000524   0.001846
+   7 h       0.000000   1.762742   4.943092    0.000000   0.000524   0.001846
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.18   |       3.27   |
+                 |  CPU   |       0.02   |       1.79   |
                  ----------------------------------------
-                 |  WALL  |       0.18   |       3.27   |
+                 |  WALL  |       0.02   |       1.79   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1    -390.21252789 -5.9D-04  0.00659  0.00235  0.02421  0.07559     42.8
+@    1    -390.21263754 -6.0D-04  0.00642  0.00228  0.02316  0.07431     14.9
                                                                     
 
 
@@ -6617,27 +6698,27 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       2.20294   -0.00520
-    2 Stretch                  1     3                       2.20294   -0.00520
-    3 Stretch                  1     4                       2.50082   -0.00568
-    4 Stretch                  2     4                       1.26972   -0.00659
-    5 Stretch                  3     4                       1.26972   -0.00659
-    6 Stretch                  4     5                       1.47791    0.00372
-    7 Stretch                  5     6                       1.08734    0.00124
-    8 Stretch                  5     7                       1.08734    0.00124
-    9 Bend                     1     2     4                87.83831    0.00173
-   10 Bend                     1     3     4                87.83831    0.00173
-   11 Bend                     1     4     2                61.67356   -0.00004
-   12 Bend                     1     4     3                61.67356   -0.00004
-   13 Bend                     2     1     3                60.97626   -0.00336
-   14 Bend                     2     1     4                30.48813   -0.00168
-   15 Bend                     2     4     3               123.34712   -0.00009
-   16 Bend                     2     4     5               118.32644    0.00004
-   17 Bend                     3     1     4                30.48813   -0.00168
-   18 Bend                     3     4     5               118.32644    0.00004
-   19 Bend                     4     5     6               121.04224    0.00052
-   20 Bend                     4     5     7               121.04224    0.00052
-   21 Bend                     6     5     7               117.91551   -0.00104
+    1 Stretch                  1     2                       2.20335   -0.00508
+    2 Stretch                  1     3                       2.20335   -0.00508
+    3 Stretch                  1     4                       2.50089   -0.00556
+    4 Stretch                  2     4                       1.27010   -0.00642
+    5 Stretch                  3     4                       1.27010   -0.00642
+    6 Stretch                  4     5                       1.47715    0.00341
+    7 Stretch                  5     6                       1.08755    0.00140
+    8 Stretch                  5     7                       1.08755    0.00140
+    9 Bend                     1     2     4                87.81455    0.00166
+   10 Bend                     1     3     4                87.81455    0.00166
+   11 Bend                     1     4     2                61.68870   -0.00003
+   12 Bend                     1     4     3                61.68870   -0.00003
+   13 Bend                     2     1     3                60.99349   -0.00326
+   14 Bend                     2     1     4                30.49674   -0.00163
+   15 Bend                     2     4     3               123.37741   -0.00006
+   16 Bend                     2     4     5               118.31130    0.00003
+   17 Bend                     3     1     4                30.49674   -0.00163
+   18 Bend                     3     4     5               118.31130    0.00003
+   19 Bend                     4     5     6               120.93969    0.00048
+   20 Bend                     4     5     7               120.93969    0.00048
+   21 Bend                     6     5     7               118.12062   -0.00095
    22 Torsion                  1     2     4     3           0.00000    0.00000
    23 Torsion                  1     2     4     5         180.00000    0.00000
    24 Torsion                  1     3     4     2           0.00000    0.00000
@@ -6704,33 +6785,18 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 11.000  1.755
-    2  8.000  1.720
-    3  8.000  1.720
-    4  6.000  2.000
-    5  6.000  2.000
-    6  1.000  1.300
-    7  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -3.66423307     1.755
-     2    0.00000000   -2.11869128   -0.04552057     1.720
-     3    0.00000000    2.11869128   -0.04552057     1.720
-     4    0.00000000    0.00000000    1.09850716     2.000
-     5    0.00000000    0.00000000    3.89281776     2.000
-     6    0.00000000   -1.75662191    4.95708438     1.300
-     7    0.00000000    1.75662191    4.95708438     1.300
+     1    0.00000000    0.00000000   -3.66768227     1.755
+     2    0.00000000   -2.11875264   -0.04407139     1.720
+     3    0.00000000    2.11875264   -0.04407139     1.720
+     4    0.00000000    0.00000000    1.09987881     2.000
+     5    0.00000000    0.00000000    3.89392831     2.000
+     6    0.00000000   -1.75830033    4.95611871     1.300
+     7    0.00000000    1.75830033    4.95611871     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -6743,9 +6809,24 @@ task dft optimize
     6 (     16,     0 )       0
     7 (     16,     0 )       0
  number of -cosmo- surface points =      116
- molecular surface =    107.174 angstrom**2
- molecular volume  =     63.651 angstrom**3
+ molecular surface =    107.215 angstrom**2
+ molecular volume  =     63.675 angstrom**3
  G(cav/disp)       =      1.396 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 11.000  1.755
+    2  8.000  1.720
+    3  8.000  1.720
+    4  6.000  2.000
+    5  6.000  2.000
+    6  1.000  1.300
+    7  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -6762,7 +6843,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -6805,7 +6886,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -6857,158 +6938,170 @@ task dft optimize
     26 b1         27 a1         28 a1         29 b2         30 b1      
     31 b2      
 
-   Time after variat. SCF:     42.8
-   Time prior to 1st pass:     42.8
+   Time after variat. SCF:     14.9
+   Time prior to 1st pass:     15.0
+
+ Integral file          = ./cosmo_h2cco2na_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     15        Max. records in file   = 120111
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.207D+05 #integrals = 1.265D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     3  moved=     7  time=   0.0
+
 
  Grid_pts file          = ./cosmo_h2cco2na_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   = 506625431
+ Max. records in memory =     12        Max. recs in file   =    640547
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -390.1665336330 -5.61D+02  1.79D-03  2.70D-03    43.6
-                                                     1.78D-03  2.63D-03
- d= 0,ls=0.0,diis     2   -390.1692550307 -2.72D-03  4.62D-04  1.22D-03    44.4
-                                                     4.45D-04  1.16D-03
- d= 0,ls=0.0,diis     3   -390.1697039755 -4.49D-04  1.35D-04  2.14D-04    45.1
-                                                     1.32D-04  2.12D-04
- d= 0,ls=0.0,diis     4   -390.1697719978 -6.80D-05  4.71D-05  4.74D-05    45.9
-                                                     4.57D-05  4.65D-05
- d= 0,ls=0.0,diis     5   -390.1697893099 -1.73D-05  1.27D-05  1.84D-06    46.7
-                                                     1.18D-05  1.63D-06
- d= 0,ls=0.0,diis     6   -390.1697901870 -8.77D-07  2.06D-06  1.69D-08    47.4
-                                                     2.01D-06  1.46D-08
+ d= 0,ls=0.0,diis     1   -390.1665849625 -5.61D+02  1.76D-03  2.62D-03    15.5
+                                                     1.76D-03  2.55D-03
+ d= 0,ls=0.0,diis     2   -390.1692529316 -2.67D-03  4.54D-04  1.21D-03    15.7
+                                                     4.38D-04  1.15D-03
+ d= 0,ls=0.0,diis     3   -390.1696835409 -4.31D-04  1.37D-04  2.31D-04    15.9
+                                                     1.33D-04  2.29D-04
+ d= 0,ls=0.0,diis     4   -390.1697562598 -7.27D-05  4.76D-05  4.85D-05    16.1
+                                                     4.63D-05  4.75D-05
+ d= 0,ls=0.0,diis     5   -390.1697741840 -1.79D-05  1.26D-05  1.74D-06    16.3
+                                                     1.16D-05  1.52D-06
+ d= 0,ls=0.0,diis     6   -390.1697750191 -8.35D-07  1.98D-06  1.52D-08    16.5
+                                                     2.00D-06  1.39D-08
  Alternative 1
- -atmefc- energy =       0.339199387780
- -elcefc- energy =      -0.418571033102
- -efcefc- energy =       0.039685822661
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.039685822661
- -allefc- energy =      -0.079371645322     -0.079371645322
- -ecos  - energy =       0.378885210441
+ -atmefc- energy =       0.323723157561
+ -elcefc- energy =      -0.403459203017
+ -efcefc- energy =       0.039868022728
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.039868022728
+ -allefc- energy =      -0.079736045456     -0.079736045456
+ -ecos  - energy =       0.363591180289
  Alternative 2
- -atmefc- energy =       0.339199387780
- -elcefc- energy =      -0.418571033102
- -allefc- energy =      -0.079371645322
- -solnrg- energy =      -0.039685822661
- -ecos  - energy =       0.378885210441
+ -atmefc- energy =       0.323723157561
+ -elcefc- energy =      -0.403459203017
+ -allefc- energy =      -0.079736045456
+ -solnrg- energy =      -0.039868022728
+ -ecos  - energy =       0.363591180289
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -390.2094760209 -3.97D-02  1.58D-03  2.50D-03    48.3
-                                                     1.58D-03  2.45D-03
+ d= 0,ls=0.0,diis     1   -390.2096430528 -3.99D-02  1.56D-03  2.46D-03    16.8
+                                                     1.56D-03  2.42D-03
  Alternative 1
- -atmefc- energy =       0.367028312900
- -elcefc- energy =      -0.460318429866
- -efcefc- energy =       0.046645058483
+ -atmefc- energy =       0.347024870071
+ -elcefc- energy =      -0.440460097060
+ -efcefc- energy =       0.046717613495
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.046645058483
- -allefc- energy =      -0.093290116966     -0.093290116966
- -ecos  - energy =       0.413673371383
+ -solnrg- energy =      -0.046717613495
+ -allefc- energy =      -0.093435226989     -0.093435226989
+ -ecos  - energy =       0.393742483565
  Alternative 2
- -atmefc- energy =       0.367028312900
- -elcefc- energy =      -0.460318429866
- -allefc- energy =      -0.093290116966
- -solnrg- energy =      -0.046645058483
- -ecos  - energy =       0.413673371383
- d= 0,ls=0.0,diis     2   -390.2126529952 -3.18D-03  3.61D-04  7.67D-04    49.2
-                                                     3.44D-04  7.38D-04
+ -atmefc- energy =       0.347024870071
+ -elcefc- energy =      -0.440460097060
+ -allefc- energy =      -0.093435226989
+ -solnrg- energy =      -0.046717613495
+ -ecos  - energy =       0.393742483565
+ d= 0,ls=0.0,diis     2   -390.2127706372 -3.13D-03  3.61D-04  7.85D-04    17.0
+                                                     3.44D-04  7.57D-04
  Alternative 1
- -atmefc- energy =       0.355355577356
- -elcefc- energy =      -0.447587962938
- -efcefc- energy =       0.046116192791
+ -atmefc- energy =       0.336117843091
+ -elcefc- energy =      -0.428511928136
+ -efcefc- energy =       0.046197042523
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.046116192791
- -allefc- energy =      -0.092232385582     -0.092232385582
- -ecos  - energy =       0.401471770147
+ -solnrg- energy =      -0.046197042523
+ -allefc- energy =      -0.092394085045     -0.092394085045
+ -ecos  - energy =       0.382314885614
  Alternative 2
- -atmefc- energy =       0.355355577356
- -elcefc- energy =      -0.447587962938
- -allefc- energy =      -0.092232385582
- -solnrg- energy =      -0.046116192791
- -ecos  - energy =       0.401471770147
- d= 0,ls=0.0,diis     3   -390.2128618207 -2.09D-04  1.39D-04  2.99D-04    50.1
-                                                     1.34D-04  2.93D-04
+ -atmefc- energy =       0.336117843091
+ -elcefc- energy =      -0.428511928136
+ -allefc- energy =      -0.092394085045
+ -solnrg- energy =      -0.046197042523
+ -ecos  - energy =       0.382314885614
+ d= 0,ls=0.0,diis     3   -390.2129751304 -2.04D-04  1.40D-04  3.20D-04    17.3
+                                                     1.36D-04  3.14D-04
  Alternative 1
- -atmefc- energy =       0.357963842557
- -elcefc- energy =      -0.450798407010
- -efcefc- energy =       0.046417282227
+ -atmefc- energy =       0.338365435455
+ -elcefc- energy =      -0.431364584872
+ -efcefc- energy =       0.046499574708
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.046417282227
- -allefc- energy =      -0.092834564453     -0.092834564453
- -ecos  - energy =       0.404381124784
+ -solnrg- energy =      -0.046499574708
+ -allefc- energy =      -0.092999149417     -0.092999149417
+ -ecos  - energy =       0.384865010163
  Alternative 2
- -atmefc- energy =       0.357963842557
- -elcefc- energy =      -0.450798407010
- -allefc- energy =      -0.092834564453
- -solnrg- energy =      -0.046417282227
- -ecos  - energy =       0.404381124784
- d= 0,ls=0.0,diis     4   -390.2129612229 -9.94D-05  4.34D-05  3.88D-05    51.0
-                                                     4.33D-05  3.86D-05
+ -atmefc- energy =       0.338365435455
+ -elcefc- energy =      -0.431364584872
+ -allefc- energy =      -0.092999149417
+ -solnrg- energy =      -0.046499574708
+ -ecos  - energy =       0.384865010163
+ d= 0,ls=0.0,diis     4   -390.2130818758 -1.07D-04  4.34D-05  3.77D-05    17.5
+                                                     4.30D-05  3.73D-05
  Alternative 1
- -atmefc- energy =       0.358526143232
- -elcefc- energy =      -0.451497646580
- -efcefc- energy =       0.046485751674
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.046485751674
- -allefc- energy =      -0.092971503348     -0.092971503348
- -ecos  - energy =       0.405011894906
+ -atmefc- energy =       0.338875827275
+ -elcefc- energy =      -0.432008656689
+ -efcefc- energy =       0.046566414707
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.046566414707
+ -allefc- energy =      -0.093132829414     -0.093132829414
+ -ecos  - energy =       0.385442241982
  Alternative 2
- -atmefc- energy =       0.358526143232
- -elcefc- energy =      -0.451497646580
- -allefc- energy =      -0.092971503348
- -solnrg- energy =      -0.046485751674
- -ecos  - energy =       0.405011894906
- d= 0,ls=0.0,diis     5   -390.2129765183 -1.53D-05  1.00D-05  1.17D-06    51.9
-                                                     8.68D-06  9.67D-07
+ -atmefc- energy =       0.338875827275
+ -elcefc- energy =      -0.432008656689
+ -allefc- energy =      -0.093132829414
+ -solnrg- energy =      -0.046566414707
+ -ecos  - energy =       0.385442241982
+ d= 0,ls=0.0,diis     5   -390.2130969105 -1.50D-05  9.97D-06  1.10D-06    17.8
+                                                     8.67D-06  9.11D-07
  Alternative 1
- -atmefc- energy =       0.358071315113
- -elcefc- energy =      -0.451062321863
- -efcefc- energy =       0.046495503375
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.046495503375
- -allefc- energy =      -0.092991006750     -0.092991006750
- -ecos  - energy =       0.404566818488
+ -atmefc- energy =       0.338445351826
+ -elcefc- energy =      -0.431598304570
+ -efcefc- energy =       0.046576476372
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.046576476372
+ -allefc- energy =      -0.093152952744     -0.093152952744
+ -ecos  - energy =       0.385021828198
  Alternative 2
- -atmefc- energy =       0.358071315113
- -elcefc- energy =      -0.451062321863
- -allefc- energy =      -0.092991006750
- -solnrg- energy =      -0.046495503375
- -ecos  - energy =       0.404566818488
- d= 0,ls=0.0,diis     6   -390.2129770564 -5.38D-07  1.47D-06  1.67D-08    52.9
-                                                     1.60D-06  1.72D-08
+ -atmefc- energy =       0.338445351826
+ -elcefc- energy =      -0.431598304570
+ -allefc- energy =      -0.093152952744
+ -solnrg- energy =      -0.046576476372
+ -ecos  - energy =       0.385021828198
+ d= 0,ls=0.0,diis     6   -390.2130974247 -5.14D-07  1.36D-06  1.54D-08    18.0
+                                                     1.58D-06  1.71D-08
 
 
-         Total DFT energy =     -390.212977056406
-      One electron energy =     -881.590273186834
-           Coulomb energy =      363.256721439874
-    Exchange-Corr. energy =      -43.346689636525
- Nuclear repulsion energy =      171.062697508591
+         Total DFT energy =     -390.213097424728
+      One electron energy =     -881.446970195110
+           Coulomb energy =      363.191671456797
+    Exchange-Corr. energy =      -43.346242630332
+ Nuclear repulsion energy =      171.003422115718
 
-             COSMO energy =        0.404566818488
+             COSMO energy =        0.385021828198
 
- Numeric. integr. density =       40.999999489659
+ Numeric. integr. density =       40.999999578600
 
-     Total iterative time =     10.0s
+     Total iterative time =      3.1s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -390.169790187042
-                 sol phase energy =      -390.212977056406
- (electrostatic) solvation energy =         0.043186869364 (   27.10 kcal/mol)
+                 gas phase energy =      -390.169775019129
+                 sol phase energy =      -390.213097424728
+ (electrostatic) solvation energy =         0.043322405600 (   27.19 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -7024,1483 +7117,1483 @@ task dft optimize
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.843854D+01  Symmetry=a1
-              MO Center= -1.2D-23,  1.5D-21, -1.9D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.843861D+01  Symmetry=a1
+              MO Center= -1.2D-23, -2.7D-21, -1.9D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997728  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909582D+01  Symmetry=b2
-              MO Center= -2.4D-35, -2.7D-16, -2.4D-02, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909535D+01  Symmetry=b2
+              MO Center= -1.7D-35, -8.4D-17, -2.3D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703707  2 O  s                 33     -0.703707  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909575D+01  Symmetry=a1
-              MO Center=  4.4D-21,  2.7D-16, -2.4D-02, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909528D+01  Symmetry=a1
+              MO Center=  1.4D-20, -2.6D-17, -2.3D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703672  2 O  s                 33      0.703672  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027862D+01  Symmetry=a1
-              MO Center=  3.7D-21,  1.7D-18,  5.8D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027817D+01  Symmetry=a1
+              MO Center=  6.6D-21, -1.3D-17,  5.8D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995148  4 C  s                 48      0.036677  4 C  s          
+    47      0.995148  4 C  s                 48      0.036673  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.019644D+01  Symmetry=a1
-              MO Center=  5.5D-21, -1.0D-18,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.019610D+01  Symmetry=a1
+              MO Center=  6.4D-21, -4.0D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.994989  5 C  s                 62      0.035449  5 C  s          
+    61      0.994989  5 C  s                 62      0.035451  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.177978D+00  Symmetry=a1
-              MO Center=  4.3D-17,  1.1D-18, -1.9D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.177988D+00  Symmetry=a1
+              MO Center=  3.2D-17,  2.2D-18, -1.9D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026635  1 Na s                  1     -0.246111  1 Na s          
+     2      1.026641  1 Na s                  1     -0.246111  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.112296D+00  Symmetry=a1
-              MO Center= -7.9D-16, -8.8D-16, -1.9D+00, r^2= 4.0D-01
+ Vector    7  Occ=1.000000D+00  E=-1.112263D+00  Symmetry=a1
+              MO Center= -7.7D-16,  1.3D-16, -1.9D+00, r^2= 4.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.973928  1 Na pz                24      0.054407  2 O  s          
-    38      0.054407  3 O  s                 20      0.049716  2 O  s          
-    34      0.049716  3 O  s                 48      0.040337  4 C  s          
+     5      0.974464  1 Na pz                24      0.053784  2 O  s          
+    38      0.053784  3 O  s                 20      0.049030  2 O  s          
+    34      0.049030  3 O  s                 48      0.039746  4 C  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.110754D+00  Symmetry=b1
-              MO Center=  6.0D-16,  4.2D-17, -1.9D+00, r^2= 2.4D-01
+ Vector    8  Occ=1.000000D+00  E=-1.110746D+00  Symmetry=b1
+              MO Center=  6.4D-16,  7.5D-18, -1.9D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.995928  1 Na px         
+     3      0.995935  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.109762D+00  Symmetry=b2
-              MO Center= -1.1D-16,  6.5D-16, -1.9D+00, r^2= 2.5D-01
+ Vector    9  Occ=1.000000D+00  E=-1.109752D+00  Symmetry=b2
+              MO Center=  4.2D-17,  8.2D-17, -1.9D+00, r^2= 2.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.994186  1 Na py         
+     4      0.994225  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.028245D+00  Symmetry=a1
-              MO Center= -1.0D-16, -4.1D-16,  9.3D-02, r^2= 1.3D+00
+ Vector   10  Occ=1.000000D+00  E=-1.027707D+00  Symmetry=a1
+              MO Center= -3.5D-17,  5.2D-15,  9.5D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.277984  2 O  s                 34      0.277984  3 O  s          
-    24      0.270962  2 O  s                 38      0.270962  3 O  s          
-    48      0.254605  4 C  s                  5     -0.204698  1 Na pz         
-    47     -0.132685  4 C  s                 19     -0.128605  2 O  s          
-    33     -0.128605  3 O  s                 22      0.098659  2 O  py         
+    20      0.278136  2 O  s                 34      0.278136  3 O  s          
+    24      0.271296  2 O  s                 38      0.271296  3 O  s          
+    48      0.254770  4 C  s                  5     -0.202188  1 Na pz         
+    47     -0.132699  4 C  s                 19     -0.128686  2 O  s          
+    33     -0.128686  3 O  s                 22      0.098680  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.368483D-01  Symmetry=b2
-              MO Center= -3.6D-16,  2.1D-15,  1.3D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.363154D-01  Symmetry=b2
+              MO Center=  9.6D-32, -5.5D-15,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.336701  2 O  s                 38     -0.336701  3 O  s          
-    20      0.331238  2 O  s                 34     -0.331238  3 O  s          
-    50     -0.257242  4 C  py                19     -0.151850  2 O  s          
-    33      0.151850  3 O  s                 22      0.076602  2 O  py         
-    36      0.076602  3 O  py                 4      0.055007  1 Na py         
+    24      0.336751  2 O  s                 38     -0.336751  3 O  s          
+    20      0.331268  2 O  s                 34     -0.331268  3 O  s          
+    50     -0.257221  4 C  py                19     -0.151862  2 O  s          
+    33      0.151862  3 O  s                 22      0.076559  2 O  py         
+    36      0.076559  3 O  py                 4      0.054501  1 Na py         
 
- Vector   12  Occ=1.000000D+00  E=-7.150194D-01  Symmetry=a1
-              MO Center=  8.0D-19, -6.3D-16,  1.7D+00, r^2= 1.3D+00
+ Vector   12  Occ=1.000000D+00  E=-7.146075D-01  Symmetry=a1
+              MO Center= -1.7D-16,  9.9D-17,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.377529  5 C  s                 66      0.375241  5 C  s          
-    51      0.210850  4 C  pz                61     -0.191900  5 C  s          
-    48      0.121205  4 C  s                 75      0.121012  6 H  s          
-    77      0.121012  7 H  s                 24     -0.112396  2 O  s          
-    38     -0.112396  3 O  s                 20     -0.093787  2 O  s          
+    62      0.377632  5 C  s                 66      0.375220  5 C  s          
+    51      0.210753  4 C  pz                61     -0.191921  5 C  s          
+    48      0.121199  4 C  s                 75      0.121072  6 H  s          
+    77      0.121072  7 H  s                 24     -0.112240  2 O  s          
+    38     -0.112240  3 O  s                 20     -0.093751  2 O  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.133704D-01  Symmetry=a1
-              MO Center= -1.0D-16, -3.0D-15,  1.2D+00, r^2= 2.7D+00
+ Vector   13  Occ=1.000000D+00  E=-5.129512D-01  Symmetry=a1
+              MO Center= -1.2D-16,  4.5D-15,  1.2D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65      0.310623  5 C  pz                48     -0.269885  4 C  s          
-    52     -0.244422  4 C  s                 24      0.221098  2 O  s          
-    38      0.221098  3 O  s                 20      0.143572  2 O  s          
-    34      0.143572  3 O  s                 66      0.134581  5 C  s          
-    22     -0.132678  2 O  py                36      0.132678  3 O  py         
+    65      0.310440  5 C  pz                48     -0.270169  4 C  s          
+    52     -0.242611  4 C  s                 24      0.221031  2 O  s          
+    38      0.221031  3 O  s                 20      0.143578  2 O  s          
+    34      0.143578  3 O  s                 22     -0.132883  2 O  py         
+    36      0.132883  3 O  py                66      0.133409  5 C  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.444340D-01  Symmetry=b2
-              MO Center= -2.3D-18,  8.0D-15,  1.4D+00, r^2= 2.8D+00
+ Vector   14  Occ=1.000000D+00  E=-4.441639D-01  Symmetry=b2
+              MO Center= -5.8D-31,  4.9D-16,  1.4D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.367618  5 C  py                50      0.223843  4 C  py         
-    75     -0.176888  6 H  s                 77      0.176888  7 H  s          
-    23     -0.172515  2 O  pz                37      0.172515  3 O  pz         
-    68      0.170937  5 C  py                24      0.166481  2 O  s          
-    38     -0.166481  3 O  s                 22     -0.128187  2 O  py         
+    64      0.368007  5 C  py                50      0.223409  4 C  py         
+    75     -0.177216  6 H  s                 77      0.177216  7 H  s          
+    23     -0.172171  2 O  pz                37      0.172171  3 O  pz         
+    68      0.170688  5 C  py                24      0.165814  2 O  s          
+    38     -0.165814  3 O  s                 22     -0.127932  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.382195D-01  Symmetry=a1
-              MO Center=  9.8D-19, -3.0D-15,  5.1D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.377365D-01  Symmetry=a1
+              MO Center= -2.1D-16,  8.3D-15,  5.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.341414  4 C  pz                22     -0.304255  2 O  py         
-    36      0.304255  3 O  py                65     -0.233281  5 C  pz         
-    24      0.205970  2 O  s                 38      0.205970  3 O  s          
-    26     -0.176817  2 O  py                40      0.176817  3 O  py         
-    69     -0.125187  5 C  pz                20      0.114211  2 O  s          
+    51      0.341614  4 C  pz                22     -0.304179  2 O  py         
+    36      0.304179  3 O  py                65     -0.233548  5 C  pz         
+    24      0.205634  2 O  s                 38      0.205634  3 O  s          
+    26     -0.176904  2 O  py                40      0.176904  3 O  py         
+    69     -0.125959  5 C  pz                20      0.114006  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-4.091163D-01  Symmetry=b1
-              MO Center= -1.2D-17,  1.9D-15,  3.9D-01, r^2= 1.7D+00
+ Vector   16  Occ=1.000000D+00  E=-4.084184D-01  Symmetry=b1
+              MO Center=  3.5D-16,  5.5D-15,  3.9D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.366355  4 C  px                21      0.304658  2 O  px         
-    35      0.304658  3 O  px                25      0.187368  2 O  px         
-    39      0.187368  3 O  px                53      0.187808  4 C  px         
-    63      0.167295  5 C  px                67      0.101468  5 C  px         
+    49      0.366302  4 C  px                21      0.304844  2 O  px         
+    35      0.304844  3 O  px                25      0.187875  2 O  px         
+    39      0.187875  3 O  px                53      0.186675  4 C  px         
+    63      0.167446  5 C  px                67      0.101771  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.899900D-01  Symmetry=b2
-              MO Center= -3.6D-30,  5.8D-16,  8.6D-01, r^2= 3.1D+00
+ Vector   17  Occ=1.000000D+00  E=-3.897003D-01  Symmetry=b2
+              MO Center=  8.3D-30, -1.2D-14,  8.6D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.291395  4 C  py                64     -0.281339  5 C  py         
-    22     -0.248799  2 O  py                36     -0.248799  3 O  py         
-    23     -0.190225  2 O  pz                37      0.190225  3 O  pz         
-    75      0.160540  6 H  s                 77     -0.160540  7 H  s          
-    76      0.152351  6 H  s                 78     -0.152351  7 H  s          
+    50      0.291645  4 C  py                64     -0.280821  5 C  py         
+    22     -0.248901  2 O  py                36     -0.248901  3 O  py         
+    23     -0.190496  2 O  pz                37      0.190496  3 O  pz         
+    75      0.160379  6 H  s                 77     -0.160379  7 H  s          
+    76      0.152560  6 H  s                 78     -0.152560  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.678879D-01  Symmetry=a1
-              MO Center= -9.1D-18,  2.1D-14,  2.2D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.674368D-01  Symmetry=a1
+              MO Center= -3.5D-17,  1.9D-14,  2.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.403195  2 O  pz                37      0.403195  3 O  pz         
-    27      0.281520  2 O  pz                41      0.281520  3 O  pz         
-    65      0.242445  5 C  pz                66     -0.235016  5 C  s          
-     6     -0.183820  1 Na s                 51     -0.128917  4 C  pz         
-    69      0.113902  5 C  pz                76      0.099283  6 H  s          
+    23      0.403096  2 O  pz                37      0.403096  3 O  pz         
+    27      0.281434  2 O  pz                41      0.281434  3 O  pz         
+    65      0.242306  5 C  pz                66     -0.235148  5 C  s          
+     6     -0.184018  1 Na s                 51     -0.128801  4 C  pz         
+    69      0.114488  5 C  pz                76      0.099263  6 H  s          
 
- Vector   19  Occ=1.000000D+00  E=-2.649116D-01  Symmetry=a2
-              MO Center=  1.3D-15,  9.5D-15, -1.3D-02, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.644731D-01  Symmetry=a2
+              MO Center= -8.2D-17, -1.4D-15, -1.2D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.456770  2 O  px                35     -0.456770  3 O  px         
-    25      0.356377  2 O  px                39     -0.356377  3 O  px         
-    56     -0.041154  4 C  d -2       
+    21      0.456719  2 O  px                35     -0.456719  3 O  px         
+    25      0.356453  2 O  px                39     -0.356453  3 O  px         
+    56     -0.041119  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.447097D-01  Symmetry=b2
-              MO Center= -1.2D-15, -2.6D-14,  7.3D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.441773D-01  Symmetry=b2
+              MO Center=  2.0D-17, -2.2D-14,  7.4D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.333711  2 O  pz                37      0.333711  3 O  pz         
-    22      0.324034  2 O  py                36      0.324034  3 O  py         
-    26      0.261787  2 O  py                40      0.261787  3 O  py         
-    27     -0.226309  2 O  pz                41      0.226309  3 O  pz         
-    54      0.148788  4 C  py                64     -0.073977  5 C  py         
+    23     -0.333740  2 O  pz                37      0.333740  3 O  pz         
+    22      0.324050  2 O  py                36      0.324050  3 O  py         
+    26      0.261722  2 O  py                40      0.261722  3 O  py         
+    27     -0.226333  2 O  pz                41      0.226333  3 O  pz         
+    54      0.148584  4 C  py                64     -0.073767  5 C  py         
 
- Vector   21  Occ=1.000000D+00  E=-2.328207D-01  Symmetry=b1
-              MO Center= -6.4D-17, -1.1D-14,  1.7D+00, r^2= 1.9D+00
+ Vector   21  Occ=1.000000D+00  E=-2.324345D-01  Symmetry=b1
+              MO Center= -4.0D-17, -4.8D-15,  1.7D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.552412  5 C  px                67      0.470994  5 C  px         
-    21     -0.203406  2 O  px                35     -0.203406  3 O  px         
-    25     -0.152057  2 O  px                39     -0.152057  3 O  px         
-     7     -0.046476  1 Na px                59     -0.031629  4 C  d  1       
-    49      0.031105  4 C  px         
+    63      0.552528  5 C  px                67      0.471258  5 C  px         
+    21     -0.203261  2 O  px                35     -0.203261  3 O  px         
+    25     -0.151886  2 O  px                39     -0.151886  3 O  px         
+     7     -0.046284  1 Na px                59     -0.031588  4 C  d  1       
+    49      0.031155  4 C  px         
 
- Vector   22  Occ=0.000000D+00  E=-3.468563D-03  Symmetry=a1
-              MO Center=  4.3D-17, -6.2D-16, -2.2D+00, r^2= 9.2D+00
+ Vector   22  Occ=0.000000D+00  E=-3.490926D-03  Symmetry=a1
+              MO Center= -1.0D-16, -1.1D-16, -2.2D+00, r^2= 9.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.160772  1 Na s                 66     -0.200472  5 C  s          
-     2     -0.197758  1 Na s                 24     -0.134429  2 O  s          
-    38     -0.134429  3 O  s                  6     -0.112627  1 Na s          
-     9     -0.112828  1 Na pz                23      0.064827  2 O  pz         
-    37      0.064827  3 O  pz                20     -0.061033  2 O  s          
+    10      1.156228  1 Na s                 66     -0.199051  5 C  s          
+     2     -0.197496  1 Na s                 24     -0.132152  2 O  s          
+    38     -0.132152  3 O  s                  9     -0.112161  1 Na pz         
+     6     -0.108784  1 Na s                 23      0.065086  2 O  pz         
+    37      0.065086  3 O  pz                20     -0.060537  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.842626D-02  Symmetry=b1
-              MO Center= -1.4D-17, -1.4D-16, -1.9D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.854890D-02  Symmetry=b1
+              MO Center= -6.8D-15,  6.1D-16, -1.9D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.021682  1 Na px                49     -0.157586  4 C  px         
-    53     -0.156257  4 C  px                 3     -0.058629  1 Na px         
-    67      0.052093  5 C  px                 7     -0.029570  1 Na px         
+    11      1.021848  1 Na px                49     -0.156958  4 C  px         
+    53     -0.156472  4 C  px                 3     -0.058617  1 Na px         
+    67      0.052110  5 C  px                 7     -0.029722  1 Na px         
 
- Vector   24  Occ=0.000000D+00  E= 2.931253D-02  Symmetry=b2
-              MO Center=  2.3D-16,  3.7D-17, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.927863D-02  Symmetry=b2
+              MO Center=  3.5D-17,  2.2D-14, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.091636  1 Na py                24      0.113106  2 O  s          
-    38     -0.113106  3 O  s                  8     -0.098574  1 Na py         
-    50      0.052880  4 C  py                26     -0.052177  2 O  py         
-    40     -0.052177  3 O  py                22     -0.049742  2 O  py         
-    36     -0.049742  3 O  py                20      0.048691  2 O  s          
+    12      1.091440  1 Na py                24      0.112856  2 O  s          
+    38     -0.112856  3 O  s                  8     -0.098168  1 Na py         
+    50      0.052965  4 C  py                26     -0.052189  2 O  py         
+    40     -0.052189  3 O  py                22     -0.049728  2 O  py         
+    36     -0.049728  3 O  py                20      0.048689  2 O  s          
 
- Vector   25  Occ=0.000000D+00  E= 3.461212D-02  Symmetry=a1
-              MO Center= -3.7D-17, -3.6D-16, -1.6D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.483597D-02  Symmetry=a1
+              MO Center=  6.0D-15, -1.8D-14, -1.6D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.226185  1 Na pz                10      0.456775  1 Na s          
-     6     -0.374435  1 Na s                 66     -0.249070  5 C  s          
-     9     -0.245936  1 Na pz                24     -0.172896  2 O  s          
-    38     -0.172896  3 O  s                 55     -0.133627  4 C  pz         
-    69     -0.100507  5 C  pz                76      0.094264  6 H  s          
+    13      1.226259  1 Na pz                10      0.465165  1 Na s          
+     6     -0.373003  1 Na s                 66     -0.250975  5 C  s          
+     9     -0.244961  1 Na pz                24     -0.172892  2 O  s          
+    38     -0.172892  3 O  s                 55     -0.130671  4 C  pz         
+    69     -0.098846  5 C  pz                76      0.094129  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.094547D-02  Symmetry=b1
-              MO Center= -3.3D-15, -5.6D-16,  5.0D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 8.161064D-02  Symmetry=b1
+              MO Center= -8.5D-16,  5.7D-16,  5.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.635084  4 C  px                49      0.573284  4 C  px         
-    67     -0.349759  5 C  px                25     -0.341955  2 O  px         
-    39     -0.341955  3 O  px                21     -0.299345  2 O  px         
-    35     -0.299345  3 O  px                11      0.263863  1 Na px         
-    63     -0.230075  5 C  px                 7     -0.164221  1 Na px         
+    53      0.634301  4 C  px                49      0.574237  4 C  px         
+    67     -0.349632  5 C  px                25     -0.341766  2 O  px         
+    39     -0.341766  3 O  px                21     -0.299073  2 O  px         
+    35     -0.299073  3 O  px                11      0.263790  1 Na px         
+    63     -0.229450  5 C  px                 7     -0.164683  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.341255D-01  Symmetry=a1
-              MO Center=  5.8D-15,  5.8D-15, -3.0D+00, r^2= 9.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.339769D-01  Symmetry=a1
+              MO Center=  5.4D-16, -5.3D-15, -3.0D+00, r^2= 9.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.959541  1 Na s                 10     -1.687599  1 Na s          
-     9     -0.463928  1 Na pz                13      0.386526  1 Na pz         
-    66      0.127123  5 C  s                 52      0.090452  4 C  s          
-     5      0.083198  1 Na pz                76     -0.082365  6 H  s          
-    78     -0.082365  7 H  s                 23      0.074087  2 O  pz         
+     6      1.958173  1 Na s                 10     -1.688163  1 Na s          
+     9     -0.467290  1 Na pz                13      0.387153  1 Na pz         
+    66      0.123923  5 C  s                 52      0.089750  4 C  s          
+     5      0.083631  1 Na pz                76     -0.079748  6 H  s          
+    78     -0.079748  7 H  s                 23      0.073619  2 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.498455D-01  Symmetry=a1
-              MO Center=  3.0D-17, -4.3D-14,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.500009D-01  Symmetry=a1
+              MO Center= -1.5D-17, -2.4D-17,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.830177  5 C  s                 76     -1.411331  6 H  s          
-    78     -1.411331  7 H  s                 69      0.692676  5 C  pz         
-    10      0.364567  1 Na s                 13      0.260745  1 Na pz         
-    65      0.240751  5 C  pz                 6     -0.196821  1 Na s          
-    62      0.177315  5 C  s                 61     -0.122214  5 C  s          
+    66      1.833092  5 C  s                 76     -1.409665  6 H  s          
+    78     -1.409665  7 H  s                 69      0.686702  5 C  pz         
+    10      0.361366  1 Na s                 13      0.261351  1 Na pz         
+    65      0.241350  5 C  pz                 6     -0.193354  1 Na s          
+    62      0.177105  5 C  s                 61     -0.122315  5 C  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.673803D-01  Symmetry=b2
-              MO Center=  1.3D-16,  3.4D-14,  1.1D+00, r^2= 8.9D+00
+ Vector   29  Occ=0.000000D+00  E= 1.675334D-01  Symmetry=b2
+              MO Center= -3.7D-16,  6.7D-15,  1.1D+00, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.294311  6 H  s                 78     -1.294311  7 H  s          
-    68      1.173084  5 C  py                 8      0.812914  1 Na py         
-    12     -0.453101  1 Na py                64      0.343874  5 C  py         
-    54     -0.157372  4 C  py                 4     -0.126934  1 Na py         
-    50      0.106515  4 C  py                24      0.072463  2 O  s          
+    76      1.294346  6 H  s                 78     -1.294346  7 H  s          
+    68      1.174009  5 C  py                 8      0.814119  1 Na py         
+    12     -0.454045  1 Na py                64      0.343612  5 C  py         
+    54     -0.158328  4 C  py                 4     -0.127147  1 Na py         
+    50      0.106418  4 C  py                24      0.071702  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.779658D-01  Symmetry=b1
-              MO Center= -4.9D-15,  7.2D-17, -1.9D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.781399D-01  Symmetry=b1
+              MO Center=  1.2D-15,  2.3D-16, -1.9D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.383690  1 Na px                11     -0.858082  1 Na px         
-     3     -0.222890  1 Na px                25     -0.102895  2 O  px         
-    39     -0.102895  3 O  px                21     -0.096199  2 O  px         
-    35     -0.096199  3 O  px                53      0.058686  4 C  px         
-    63      0.040937  5 C  px                49      0.029053  4 C  px         
+     7      1.383433  1 Na px                11     -0.858001  1 Na px         
+     3     -0.222864  1 Na px                25     -0.102553  2 O  px         
+    39     -0.102553  3 O  px                21     -0.096060  2 O  px         
+    35     -0.096060  3 O  px                53      0.058959  4 C  px         
+    63      0.040676  5 C  px                49      0.029616  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.010121D-01  Symmetry=b2
-              MO Center= -7.1D-18,  1.1D-15, -6.4D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.010789D-01  Symmetry=b2
+              MO Center=  3.4D-16,  5.3D-16, -6.4D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.208874  1 Na py                76     -0.962495  6 H  s          
-    78      0.962495  7 H  s                 68     -0.841595  5 C  py         
-    12     -0.714726  1 Na py                64     -0.260962  5 C  py         
-     4     -0.179397  1 Na py                24      0.167966  2 O  s          
-    38     -0.167966  3 O  s                 54      0.137140  4 C  py         
+     8      1.207422  1 Na py                76     -0.965359  6 H  s          
+    78      0.965359  7 H  s                 68     -0.845261  5 C  py         
+    12     -0.714429  1 Na py                64     -0.261452  5 C  py         
+     4     -0.179313  1 Na py                24      0.169161  2 O  s          
+    38     -0.169161  3 O  s                 54      0.140392  4 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.318744D-01  Symmetry=a1
-              MO Center= -5.1D-16, -8.0D-15, -6.6D-01, r^2= 8.1D+00
+ Vector   32  Occ=0.000000D+00  E= 2.319761D-01  Symmetry=a1
+              MO Center= -9.8D-16, -1.1D-14, -6.8D-01, r^2= 8.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.470647  4 C  s                  9      1.459594  1 Na pz         
-    66     -1.318182  5 C  s                 69      1.071093  5 C  pz         
-    55      0.996137  4 C  pz                 6      0.934396  1 Na s          
-    13     -0.698218  1 Na pz                10     -0.518731  1 Na s          
-    24     -0.377569  2 O  s                 38     -0.377569  3 O  s          
+     9      1.460609  1 Na pz                52      1.457007  4 C  s          
+    66     -1.312694  5 C  s                 69      1.065290  5 C  pz         
+    55      0.994144  4 C  pz                 6      0.939660  1 Na s          
+    13     -0.699153  1 Na pz                10     -0.522354  1 Na s          
+    24     -0.373360  2 O  s                 38     -0.373360  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.808511D-01  Symmetry=a1
-              MO Center=  1.2D-15, -5.1D-16,  6.5D-01, r^2= 6.0D+00
+ Vector   33  Occ=0.000000D+00  E= 2.809236D-01  Symmetry=a1
+              MO Center=  5.0D-16,  1.3D-16,  6.7D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.716931  4 C  s                 69      1.823001  5 C  pz         
-    66     -1.315451  5 C  s                 55      1.046386  4 C  pz         
-     9     -0.822393  1 Na pz                 6     -0.544919  1 Na s          
-    76     -0.414396  6 H  s                 78     -0.414396  7 H  s          
-    13      0.380960  1 Na pz                27     -0.365039  2 O  pz         
+    52      2.721389  4 C  s                 69      1.831442  5 C  pz         
+    66     -1.325042  5 C  s                 55      1.056454  4 C  pz         
+     9     -0.811865  1 Na pz                 6     -0.539230  1 Na s          
+    76     -0.413162  6 H  s                 78     -0.413162  7 H  s          
+    13      0.377062  1 Na pz                27     -0.364332  2 O  pz         
 
- Vector   34  Occ=0.000000D+00  E= 3.754659D-01  Symmetry=a1
-              MO Center=  3.8D-16, -1.3D-13, -1.0D-01, r^2= 3.6D+00
+ Vector   34  Occ=0.000000D+00  E= 3.759122D-01  Symmetry=a1
+              MO Center=  6.1D-18,  1.1D-15, -1.1D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.929994  4 C  pz                52     -1.538120  4 C  s          
-    24      1.047093  2 O  s                 38      1.047093  3 O  s          
-    66     -0.977798  5 C  s                 69      0.962998  5 C  pz         
-    26      0.774367  2 O  py                40     -0.774367  3 O  py         
-    51      0.417612  4 C  pz                 9      0.327303  1 Na pz         
+    55      1.925546  4 C  pz                52     -1.538732  4 C  s          
+    24      1.047086  2 O  s                 38      1.047086  3 O  s          
+    66     -0.973644  5 C  s                 69      0.958893  5 C  pz         
+    26      0.773837  2 O  py                40     -0.773837  3 O  py         
+    51      0.415780  4 C  pz                 9      0.322487  1 Na pz         
 
- Vector   35  Occ=0.000000D+00  E= 3.835350D-01  Symmetry=b2
-              MO Center= -1.1D-16,  1.5D-13,  6.8D-01, r^2= 4.6D+00
+ Vector   35  Occ=0.000000D+00  E= 3.840508D-01  Symmetry=b2
+              MO Center= -1.6D-17, -2.4D-15,  6.7D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.591409  4 C  py                24      1.563606  2 O  s          
-    38     -1.563606  3 O  s                 68     -0.966623  5 C  py         
-    76     -0.781360  6 H  s                 78      0.781360  7 H  s          
-    26      0.490091  2 O  py                40      0.490091  3 O  py         
-    27      0.469048  2 O  pz                41     -0.469048  3 O  pz         
+    54      2.588647  4 C  py                24      1.562785  2 O  s          
+    38     -1.562785  3 O  s                 68     -0.966876  5 C  py         
+    76     -0.779589  6 H  s                 78      0.779589  7 H  s          
+    26      0.490383  2 O  py                40      0.490383  3 O  py         
+    27      0.468319  2 O  pz                41     -0.468319  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.147113D-01  Symmetry=a2
-              MO Center= -1.2D-16,  1.0D-15, -1.9D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.148055D-01  Symmetry=a2
+              MO Center=  1.0D-16,  7.9D-16, -1.9D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.999130  1 Na d -2              21      0.100181  2 O  px         
-    35     -0.100181  3 O  px                25      0.029687  2 O  px         
-    39     -0.029687  3 O  px         
+    14      0.999023  1 Na d -2              21      0.100088  2 O  px         
+    35     -0.100088  3 O  px                25      0.029301  2 O  px         
+    39     -0.029301  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.205171D-01  Symmetry=b1
-              MO Center=  5.8D-16,  4.1D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.205276D-01  Symmetry=b1
+              MO Center=  4.3D-15,  3.8D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.968416  1 Na d  1              53     -0.248294  4 C  px         
-    49      0.227464  4 C  px                21      0.139854  2 O  px         
-    35      0.139854  3 O  px                25      0.112639  2 O  px         
-    39      0.112639  3 O  px                67      0.071252  5 C  px         
-    63     -0.035466  5 C  px                31     -0.028923  2 O  d  1       
+    17      0.968725  1 Na d  1              53     -0.246288  4 C  px         
+    49      0.225516  4 C  px                21      0.139993  2 O  px         
+    35      0.139993  3 O  px                25      0.111977  2 O  px         
+    39      0.111977  3 O  px                67      0.071512  5 C  px         
+    63     -0.036117  5 C  px                31     -0.028925  2 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.224194D-01  Symmetry=a1
-              MO Center=  8.8D-16, -5.8D-15, -1.5D+00, r^2= 4.2D+00
+ Vector   38  Occ=0.000000D+00  E= 4.225742D-01  Symmetry=a1
+              MO Center= -3.4D-15, -4.5D-15, -1.5D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.922599  1 Na d  2              55      0.815970  4 C  pz         
-    69      0.729732  5 C  pz                66     -0.578710  5 C  s          
-    24      0.370408  2 O  s                 38      0.370408  3 O  s          
-    26      0.262084  2 O  py                40     -0.262084  3 O  py         
-    51      0.260858  4 C  pz                16      0.252293  1 Na d  0       
+    18      0.922208  1 Na d  2              55      0.816709  4 C  pz         
+    69      0.728840  5 C  pz                66     -0.577348  5 C  s          
+    24      0.371174  2 O  s                 38      0.371174  3 O  s          
+    26      0.263447  2 O  py                40     -0.263447  3 O  py         
+    51      0.260841  4 C  pz                16      0.251306  1 Na d  0       
 
- Vector   39  Occ=0.000000D+00  E= 5.377852D-01  Symmetry=b1
-              MO Center= -2.3D-16,  4.5D-17,  1.8D+00, r^2= 2.5D+00
+ Vector   39  Occ=0.000000D+00  E= 5.383403D-01  Symmetry=b1
+              MO Center=  1.1D-16,  8.3D-17,  1.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67     -1.010371  5 C  px                63      0.979930  5 C  px         
-    49      0.368317  4 C  px                53     -0.254739  4 C  px         
-    11      0.152575  1 Na px                17     -0.095171  1 Na d  1       
-     7     -0.059025  1 Na px                21      0.045773  2 O  px         
-    35      0.045773  3 O  px                73      0.026971  5 C  d  1       
+    67     -1.014093  5 C  px                63      0.981523  5 C  px         
+    49      0.364373  4 C  px                53     -0.247912  4 C  px         
+    11      0.151938  1 Na px                17     -0.092428  1 Na d  1       
+     7     -0.059626  1 Na px                21      0.046143  2 O  px         
+    35      0.046143  3 O  px                73      0.027020  5 C  d  1       
 
- Vector   40  Occ=0.000000D+00  E= 5.488971D-01  Symmetry=b2
-              MO Center=  9.1D-17, -3.1D-14, -1.5D+00, r^2= 4.2D+00
+ Vector   40  Occ=0.000000D+00  E= 5.485354D-01  Symmetry=b2
+              MO Center= -1.6D-16, -1.4D-14, -1.5D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.219251  1 Na d -1              54     -0.960213  4 C  py         
-     8      0.490043  1 Na py                27     -0.431723  2 O  pz         
-    41      0.431723  3 O  pz                23     -0.238846  2 O  pz         
-    37      0.238846  3 O  pz                76      0.202000  6 H  s          
-    78     -0.202000  7 H  s                 24     -0.160831  2 O  s          
+    15      1.216835  1 Na d -1              54     -0.967377  4 C  py         
+     8      0.487409  1 Na py                27     -0.431972  2 O  pz         
+    41      0.431972  3 O  pz                23     -0.239451  2 O  pz         
+    37      0.239451  3 O  pz                76      0.204414  6 H  s          
+    78     -0.204414  7 H  s                 24     -0.167358  2 O  s          
 
- Vector   41  Occ=0.000000D+00  E= 5.729030D-01  Symmetry=a1
-              MO Center= -1.2D-16,  3.9D-14,  2.4D-01, r^2= 6.7D+00
+ Vector   41  Occ=0.000000D+00  E= 5.725123D-01  Symmetry=a1
+              MO Center=  7.7D-17,  3.9D-14,  2.1D-01, r^2= 6.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.450593  5 C  pz                 9      1.002369  1 Na pz         
-    16      0.944402  1 Na d  0              55      0.947562  4 C  pz         
-     6      0.841198  1 Na s                 52      0.756792  4 C  s          
-    65     -0.569042  5 C  pz                66     -0.483690  5 C  s          
-    48     -0.382284  4 C  s                 18     -0.338497  1 Na d  2       
+    69      1.432537  5 C  pz                 9      1.004984  1 Na pz         
+    16      0.949677  1 Na d  0              55      0.938324  4 C  pz         
+     6      0.840416  1 Na s                 52      0.741455  4 C  s          
+    65     -0.562085  5 C  pz                66     -0.475168  5 C  s          
+    48     -0.384402  4 C  s                 18     -0.339837  1 Na d  2       
 
- Vector   42  Occ=0.000000D+00  E= 5.846482D-01  Symmetry=a1
-              MO Center= -9.5D-16,  5.5D-15,  4.9D-01, r^2= 4.7D+00
+ Vector   42  Occ=0.000000D+00  E= 5.845488D-01  Symmetry=a1
+              MO Center= -2.9D-16,  4.4D-15,  5.3D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      0.999919  5 C  pz                52      0.915741  4 C  s          
-    16     -0.698630  1 Na d  0              65     -0.638502  5 C  pz         
-    51     -0.613380  4 C  pz                 9     -0.541793  1 Na pz         
-     6     -0.398449  1 Na s                 55      0.291076  4 C  pz         
-    27     -0.263669  2 O  pz                41     -0.263669  3 O  pz         
+    69      1.008403  5 C  pz                52      0.924981  4 C  s          
+    16     -0.689966  1 Na d  0              65     -0.643579  5 C  pz         
+    51     -0.615187  4 C  pz                 9     -0.531906  1 Na pz         
+     6     -0.387951  1 Na s                 55      0.294893  4 C  pz         
+    27     -0.260851  2 O  pz                41     -0.260851  3 O  pz         
 
- Vector   43  Occ=0.000000D+00  E= 6.418817D-01  Symmetry=b2
-              MO Center= -1.2D-16,  1.6D-14,  6.0D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.425980D-01  Symmetry=b2
+              MO Center= -2.5D-16,  1.5D-14,  6.0D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54     -1.113227  4 C  py                50      1.049601  4 C  py         
-    24     -0.392139  2 O  s                 38      0.392139  3 O  s          
-    68     -0.283291  5 C  py                22      0.251358  2 O  py         
-    36      0.251358  3 O  py                76     -0.220649  6 H  s          
-    78      0.220649  7 H  s                 57      0.132573  4 C  d -1       
+    54     -1.120246  4 C  py                50      1.049476  4 C  py         
+    24     -0.395393  2 O  s                 38      0.395393  3 O  s          
+    68     -0.278801  5 C  py                22      0.251338  2 O  py         
+    36      0.251338  3 O  py                76     -0.218693  6 H  s          
+    78      0.218693  7 H  s                 57      0.132534  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.638468D-01  Symmetry=b1
-              MO Center= -1.2D-15, -8.2D-16,  7.8D-01, r^2= 3.3D+00
+ Vector   44  Occ=0.000000D+00  E= 6.647794D-01  Symmetry=b1
+              MO Center= -2.9D-16, -7.9D-16,  7.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.659363  4 C  px                49     -0.913081  4 C  px         
-    67     -0.907614  5 C  px                17      0.386463  1 Na d  1       
-    63      0.383767  5 C  px                25     -0.203163  2 O  px         
-    39     -0.203163  3 O  px                 7     -0.189853  1 Na px         
-    28     -0.051779  2 O  d -2              42      0.051779  3 O  d -2       
+    53      1.660105  4 C  px                49     -0.914557  4 C  px         
+    67     -0.903213  5 C  px                17      0.385336  1 Na d  1       
+    63      0.379782  5 C  px                25     -0.203022  2 O  px         
+    39     -0.203022  3 O  px                 7     -0.189182  1 Na px         
+    28     -0.051790  2 O  d -2              42      0.051790  3 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 6.888843D-01  Symmetry=a1
-              MO Center=  1.1D-15, -2.0D-14,  1.3D+00, r^2= 3.3D+00
+ Vector   45  Occ=0.000000D+00  E= 6.894147D-01  Symmetry=a1
+              MO Center=  6.3D-17, -1.8D-14,  1.3D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.310578  4 C  s                 66      1.020777  5 C  s          
-    48     -0.938906  4 C  s                 62     -0.934098  5 C  s          
-    75     -0.433956  6 H  s                 77     -0.433956  7 H  s          
-    65      0.311836  5 C  pz                16     -0.297946  1 Na d  0       
-    10     -0.259742  1 Na s                 13     -0.241430  1 Na pz         
+    52      1.298792  4 C  s                 66      1.027152  5 C  s          
+    48     -0.938154  4 C  s                 62     -0.933796  5 C  s          
+    75     -0.433739  6 H  s                 77     -0.433739  7 H  s          
+    65      0.314983  5 C  pz                16     -0.296939  1 Na d  0       
+    10     -0.259845  1 Na s                 13     -0.241459  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.296356D-01  Symmetry=b2
-              MO Center=  2.0D-17,  5.7D-15,  2.1D+00, r^2= 3.0D+00
+ Vector   46  Occ=0.000000D+00  E= 8.300854D-01  Symmetry=b2
+              MO Center=  1.1D-17,  4.6D-15,  2.1D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.558315  5 C  py                54     -2.556109  4 C  py         
-    76      1.972040  6 H  s                 78     -1.972040  7 H  s          
-    64     -1.151160  5 C  py                24     -1.124195  2 O  s          
-    38      1.124195  3 O  s                 27     -0.411721  2 O  pz         
-    41      0.411721  3 O  pz                26     -0.317648  2 O  py         
+    68      3.556473  5 C  py                54     -2.546436  4 C  py         
+    76      1.971823  6 H  s                 78     -1.971823  7 H  s          
+    64     -1.151975  5 C  py                24     -1.120410  2 O  s          
+    38      1.120410  3 O  s                 27     -0.409953  2 O  pz         
+    41      0.409953  3 O  pz                26     -0.317447  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 9.048169D-01  Symmetry=a1
-              MO Center=  1.9D-16,  9.4D-14,  8.4D-01, r^2= 4.7D+00
+ Vector   47  Occ=0.000000D+00  E= 9.048815D-01  Symmetry=a1
+              MO Center=  6.6D-17,  9.2D-14,  8.5D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.500250  4 C  s                 55     -1.971719  4 C  pz         
-     9     -1.281517  1 Na pz                48     -1.182886  4 C  s          
-     6     -1.104994  1 Na s                 66      1.071056  5 C  s          
-    24     -0.986244  2 O  s                 38     -0.986244  3 O  s          
-    16     -0.791764  1 Na d  0              76     -0.786277  6 H  s          
+    52      3.491958  4 C  s                 55     -1.946810  4 C  pz         
+     9     -1.266105  1 Na pz                48     -1.180503  4 C  s          
+     6     -1.088833  1 Na s                 66      1.070420  5 C  s          
+    24     -0.982991  2 O  s                 38     -0.982991  3 O  s          
+    76     -0.792864  6 H  s                 78     -0.792864  7 H  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.315462D-01  Symmetry=a1
-              MO Center=  2.8D-17, -7.0D-13,  8.4D-01, r^2= 5.4D+00
+ Vector   48  Occ=0.000000D+00  E= 9.320448D-01  Symmetry=a1
+              MO Center= -1.7D-17, -6.2D-13,  8.4D-01, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.545657  4 C  pz                69      1.534849  5 C  pz         
-     9      1.276146  1 Na pz                 6      1.216558  1 Na s          
-    76     -0.889356  6 H  s                 78     -0.889356  7 H  s          
-    16      0.814396  1 Na d  0              62     -0.769356  5 C  s          
-    51     -0.667187  4 C  pz                66     -0.669022  5 C  s          
+    55      3.553410  4 C  pz                69      1.523951  5 C  pz         
+     9      1.279963  1 Na pz                 6      1.215130  1 Na s          
+    76     -0.892699  6 H  s                 78     -0.892699  7 H  s          
+    16      0.818372  1 Na d  0              62     -0.784612  5 C  s          
+    51     -0.666561  4 C  pz                66     -0.636278  5 C  s          
 
- Vector   49  Occ=0.000000D+00  E= 9.416501D-01  Symmetry=b2
-              MO Center= -4.3D-16,  8.6D-13,  7.2D-01, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.419342D-01  Symmetry=b2
+              MO Center=  1.4D-15,  5.1D-13,  7.2D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.873485  4 C  py                26      0.917965  2 O  py         
-    40      0.917965  3 O  py                24      0.830542  2 O  s          
-    38     -0.830542  3 O  s                 68     -0.792038  5 C  py         
-    75     -0.543052  6 H  s                 77      0.543052  7 H  s          
-    27      0.506446  2 O  pz                41     -0.506446  3 O  pz         
+    54      1.869269  4 C  py                26      0.919254  2 O  py         
+    40      0.919254  3 O  py                24      0.829579  2 O  s          
+    38     -0.829579  3 O  s                 68     -0.790589  5 C  py         
+    75     -0.541781  6 H  s                 77      0.541781  7 H  s          
+    27      0.506853  2 O  pz                41     -0.506853  3 O  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.559622D-01  Symmetry=a1
-              MO Center=  2.1D-16, -2.1D-13,  4.7D-01, r^2= 4.4D+00
+ Vector   50  Occ=0.000000D+00  E= 9.561230D-01  Symmetry=a1
+              MO Center=  2.6D-17,  3.8D-14,  4.6D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.065743  4 C  s                 66     -2.228616  5 C  s          
-    26     -1.133791  2 O  py                40      1.133791  3 O  py         
-    62      1.052917  5 C  s                 24     -0.785908  2 O  s          
-    38     -0.785908  3 O  s                 76      0.602457  6 H  s          
-    78      0.602457  7 H  s                 22      0.546617  2 O  py         
+    52      3.058238  4 C  s                 66     -2.228968  5 C  s          
+    26     -1.133879  2 O  py                40      1.133879  3 O  py         
+    62      1.040784  5 C  s                 24     -0.778150  2 O  s          
+    38     -0.778150  3 O  s                 76      0.590146  6 H  s          
+    78      0.590146  7 H  s                 22      0.549302  2 O  py         
 
- Vector   51  Occ=0.000000D+00  E= 9.858920D-01  Symmetry=a2
-              MO Center= -1.0D-15, -1.9D-14, -3.2D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.861155D-01  Symmetry=a2
+              MO Center= -1.2D-15, -1.2D-15, -3.1D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.809789  2 O  px                39     -0.809789  3 O  px         
-    21     -0.676377  2 O  px                35      0.676377  3 O  px         
-    14      0.231811  1 Na d -2              70     -0.050409  5 C  d -2       
-    28     -0.032310  2 O  d -2              42     -0.032310  3 O  d -2       
+    25      0.809634  2 O  px                39     -0.809634  3 O  px         
+    21     -0.676393  2 O  px                35      0.676393  3 O  px         
+    14      0.231386  1 Na d -2              70     -0.050360  5 C  d -2       
+    28     -0.032402  2 O  d -2              42     -0.032402  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.073448D+00  Symmetry=b2
-              MO Center=  3.5D-16, -8.7D-14,  8.8D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.074521D+00  Symmetry=b2
+              MO Center= -5.8D-17,  1.2D-13,  8.9D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.294320  4 C  py                68     -1.667780  5 C  py         
-    24      0.863757  2 O  s                 38     -0.863757  3 O  s          
-    75     -0.605110  6 H  s                 77      0.605110  7 H  s          
-    26     -0.494488  2 O  py                40     -0.494488  3 O  py         
-    22      0.405666  2 O  py                36      0.405666  3 O  py         
+    54      2.303151  4 C  py                68     -1.678009  5 C  py         
+    24      0.867660  2 O  s                 38     -0.867660  3 O  s          
+    75     -0.606345  6 H  s                 77      0.606345  7 H  s          
+    26     -0.491753  2 O  py                40     -0.491753  3 O  py         
+    22      0.404913  2 O  py                36      0.404913  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.084782D+00  Symmetry=a1
-              MO Center=  5.0D-17,  5.1D-14,  1.1D+00, r^2= 4.0D+00
+ Vector   53  Occ=0.000000D+00  E= 1.085522D+00  Symmetry=a1
+              MO Center= -1.1D-16, -1.3D-13,  1.1D+00, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.165376  5 C  s                 55     -4.841124  4 C  pz         
-    52     -2.632692  4 C  s                 69     -1.854843  5 C  pz         
-    62     -1.432405  5 C  s                 48      1.010467  4 C  s          
-     9     -0.971436  1 Na pz                 6     -0.934773  1 Na s          
-    26     -0.814265  2 O  py                40      0.814265  3 O  py         
+    66      6.173226  5 C  s                 55     -4.845635  4 C  pz         
+    52     -2.654077  4 C  s                 69     -1.862633  5 C  pz         
+    62     -1.432905  5 C  s                 48      1.013314  4 C  s          
+     9     -0.969017  1 Na pz                 6     -0.931345  1 Na s          
+    26     -0.810870  2 O  py                40      0.810870  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.112175D+00  Symmetry=b1
-              MO Center=  9.1D-16,  2.1D-14, -4.3D-02, r^2= 3.0D+00
+ Vector   54  Occ=0.000000D+00  E= 1.112352D+00  Symmetry=b1
+              MO Center= -1.2D-17,  2.0D-15, -4.2D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.068319  2 O  px                39      1.068319  3 O  px         
-    53     -0.806214  4 C  px                21     -0.662372  2 O  px         
-    35     -0.662372  3 O  px                17      0.274326  1 Na d  1       
-     7     -0.221226  1 Na px                67      0.136487  5 C  px         
-    49      0.101651  4 C  px                28     -0.063579  2 O  d -2       
+    25      1.068129  2 O  px                39      1.068129  3 O  px         
+    53     -0.807638  4 C  px                21     -0.662350  2 O  px         
+    35     -0.662350  3 O  px                17      0.273940  1 Na d  1       
+     7     -0.220630  1 Na px                67      0.136834  5 C  px         
+    49      0.102470  4 C  px                28     -0.063502  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.175633D+00  Symmetry=a1
-              MO Center= -8.2D-17, -4.3D-15,  1.2D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.176074D+00  Symmetry=a1
+              MO Center=  4.0D-17, -2.7D-14,  1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.272375  4 C  s                 27     -1.297239  2 O  pz         
-    41     -1.297239  3 O  pz                66     -0.977444  5 C  s          
-     6     -0.794377  1 Na s                  9     -0.700084  1 Na pz         
-    24     -0.608908  2 O  s                 38     -0.608908  3 O  s          
-    23      0.594100  2 O  pz                37      0.594100  3 O  pz         
+    52      2.269064  4 C  s                 27     -1.296736  2 O  pz         
+    41     -1.296736  3 O  pz                66     -0.964740  5 C  s          
+     6     -0.798031  1 Na s                  9     -0.705385  1 Na pz         
+    24     -0.611054  2 O  s                 38     -0.611054  3 O  s          
+    23      0.594443  2 O  pz                37      0.594443  3 O  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.329571D+00  Symmetry=b2
-              MO Center= -4.7D-17, -4.4D-15, -1.7D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.329842D+00  Symmetry=b2
+              MO Center= -5.3D-17,  2.1D-14, -1.7D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.492954  2 O  pz                41     -1.492954  3 O  pz         
-    54      1.368028  4 C  py                 8     -0.795668  1 Na py         
-    15     -0.722983  1 Na d -1              23     -0.652578  2 O  pz         
-    37      0.652578  3 O  pz                24      0.477701  2 O  s          
-    38     -0.477701  3 O  s                 68      0.466262  5 C  py         
+    27      1.490115  2 O  pz                41     -1.490115  3 O  pz         
+    54      1.359222  4 C  py                 8     -0.792462  1 Na py         
+    15     -0.721149  1 Na d -1              23     -0.652580  2 O  pz         
+    37      0.652580  3 O  pz                24      0.475115  2 O  s          
+    38     -0.475115  3 O  s                 68      0.471739  5 C  py         
 
- Vector   57  Occ=0.000000D+00  E= 1.377046D+00  Symmetry=b1
-              MO Center= -5.4D-17,  7.2D-14,  9.6D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.377482D+00  Symmetry=b1
+              MO Center=  1.5D-17,  7.3D-14,  9.6D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.607464  4 C  d  1              73     -0.538932  5 C  d  1       
-    53      0.303140  4 C  px                28      0.224713  2 O  d -2       
-    42     -0.224713  3 O  d -2              17      0.138926  1 Na d  1       
-    63      0.113782  5 C  px                25     -0.112939  2 O  px         
-    39     -0.112939  3 O  px                49     -0.110985  4 C  px         
+    59      0.607310  4 C  d  1              73     -0.538927  5 C  d  1       
+    53      0.303085  4 C  px                28      0.224837  2 O  d -2       
+    42     -0.224837  3 O  d -2              17      0.138259  1 Na d  1       
+    25     -0.113325  2 O  px                39     -0.113325  3 O  px         
+    63      0.113669  5 C  px                49     -0.110918  4 C  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.442868D+00  Symmetry=a2
-              MO Center= -1.9D-16, -1.4D-14,  3.9D-01, r^2= 1.6D+00
+ Vector   58  Occ=0.000000D+00  E= 1.443311D+00  Symmetry=a2
+              MO Center=  5.7D-17, -1.4D-14,  3.9D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.595761  4 C  d -2              28     -0.286218  2 O  d -2       
-    42     -0.286218  3 O  d -2              70      0.273217  5 C  d -2       
-    31      0.257335  2 O  d  1              45     -0.257335  3 O  d  1       
-    25      0.144274  2 O  px                39     -0.144274  3 O  px         
-    14      0.094655  1 Na d -2              21      0.048890  2 O  px         
+    56      0.595586  4 C  d -2              28     -0.286151  2 O  d -2       
+    42     -0.286151  3 O  d -2              70      0.273498  5 C  d -2       
+    31      0.257470  2 O  d  1              45     -0.257470  3 O  d  1       
+    25      0.143769  2 O  px                39     -0.143769  3 O  px         
+    14      0.094280  1 Na d -2              21      0.049127  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.651506D+00  Symmetry=a2
-              MO Center=  1.6D-16,  5.5D-15,  1.9D+00, r^2= 1.0D+00
+ Vector   59  Occ=0.000000D+00  E= 1.651887D+00  Symmetry=a2
+              MO Center= -1.3D-17,  6.0D-15,  1.9D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.956004  5 C  d -2              28      0.136053  2 O  d -2       
-    42      0.136053  3 O  d -2              56     -0.111682  4 C  d -2       
-    31     -0.101661  2 O  d  1              45      0.101661  3 O  d  1       
-    21     -0.056969  2 O  px                35      0.056969  3 O  px         
-    25      0.038550  2 O  px                39     -0.038550  3 O  px         
+    70      0.955924  5 C  d -2              28      0.136138  2 O  d -2       
+    42      0.136138  3 O  d -2              56     -0.111801  4 C  d -2       
+    31     -0.101770  2 O  d  1              45      0.101770  3 O  d  1       
+    21     -0.057022  2 O  px                35      0.057022  3 O  px         
+    25      0.038606  2 O  px                39     -0.038606  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.716766D+00  Symmetry=a1
-              MO Center=  1.3D-16, -2.5D-14, -5.7D-02, r^2= 3.1D+00
+ Vector   60  Occ=0.000000D+00  E= 1.717618D+00  Symmetry=a1
+              MO Center=  1.3D-16, -2.8D-14, -5.8D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.248350  2 O  s                 38      2.248350  3 O  s          
-    55      1.724003  4 C  pz                20     -1.011817  2 O  s          
-    34     -1.011817  3 O  s                  9     -0.935811  1 Na pz         
-     6     -0.902070  1 Na s                 66     -0.858702  5 C  s          
-    26      0.801581  2 O  py                40     -0.801581  3 O  py         
+    24      2.249001  2 O  s                 38      2.249001  3 O  s          
+    55      1.721209  4 C  pz                20     -1.011961  2 O  s          
+    34     -1.011961  3 O  s                  9     -0.933983  1 Na pz         
+     6     -0.899473  1 Na s                 66     -0.852106  5 C  s          
+    26      0.802799  2 O  py                40     -0.802799  3 O  py         
 
- Vector   61  Occ=0.000000D+00  E= 1.759690D+00  Symmetry=a1
-              MO Center= -8.8D-18,  5.5D-14,  5.5D-01, r^2= 2.1D+00
+ Vector   61  Occ=0.000000D+00  E= 1.760524D+00  Symmetry=a1
+              MO Center= -6.6D-17,  5.8D-14,  5.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.612051  4 C  s                 24     -1.399089  2 O  s          
-    38     -1.399089  3 O  s                 66     -0.979545  5 C  s          
-    20      0.675869  2 O  s                 34      0.675869  3 O  s          
-    48     -0.511811  4 C  s                 55      0.494967  4 C  pz         
-    26     -0.484961  2 O  py                40      0.484961  3 O  py         
+    52      2.617281  4 C  s                 24     -1.398145  2 O  s          
+    38     -1.398145  3 O  s                 66     -0.982283  5 C  s          
+    20      0.675269  2 O  s                 34      0.675269  3 O  s          
+    48     -0.513254  4 C  s                 55      0.497942  4 C  pz         
+    26     -0.484797  2 O  py                40      0.484797  3 O  py         
 
- Vector   62  Occ=0.000000D+00  E= 1.833598D+00  Symmetry=b2
-              MO Center=  2.5D-17,  2.5D-13,  1.1D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.834154D+00  Symmetry=b2
+              MO Center=  3.1D-17,  2.4D-13,  1.1D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.567015  2 O  d  0              44     -0.567015  3 O  d  0       
-    68      0.539905  5 C  py                57     -0.455531  4 C  d -1       
-    15      0.290223  1 Na d -1              22      0.271756  2 O  py         
-    36      0.271756  3 O  py                 8      0.267316  1 Na py         
-    24      0.230347  2 O  s                 38     -0.230347  3 O  s          
+    30      0.566954  2 O  d  0              44     -0.566954  3 O  d  0       
+    68      0.539124  5 C  py                57     -0.455970  4 C  d -1       
+    15      0.289483  1 Na d -1              22      0.271620  2 O  py         
+    36      0.271620  3 O  py                 8      0.266059  1 Na py         
+    24      0.235147  2 O  s                 38     -0.235147  3 O  s          
 
- Vector   63  Occ=0.000000D+00  E= 1.857943D+00  Symmetry=a2
-              MO Center=  8.0D-16,  1.3D-11, -6.6D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.858306D+00  Symmetry=a2
+              MO Center=  8.4D-16,  1.3D-11, -6.5D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.545748  2 O  d  1              45     -0.545748  3 O  d  1       
-    28      0.455781  2 O  d -2              42      0.455781  3 O  d -2       
-    14      0.127808  1 Na d -2              25      0.089181  2 O  px         
-    39     -0.089181  3 O  px                21     -0.056775  2 O  px         
-    35      0.056775  3 O  px         
+    31      0.545690  2 O  d  1              45     -0.545690  3 O  d  1       
+    28      0.455811  2 O  d -2              42      0.455811  3 O  d -2       
+    14      0.127298  1 Na d -2              25      0.088874  2 O  px         
+    39     -0.088874  3 O  px                21     -0.056671  2 O  px         
+    35      0.056671  3 O  px         
 
- Vector   64  Occ=0.000000D+00  E= 1.861061D+00  Symmetry=b1
-              MO Center= -2.7D-17, -1.3D-11,  2.9D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.861320D+00  Symmetry=b1
+              MO Center= -1.0D-17, -1.3D-11,  2.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.587295  2 O  d  1              45      0.587295  3 O  d  1       
-    73      0.449880  5 C  d  1              28      0.246027  2 O  d -2       
-    42     -0.246027  3 O  d -2              17      0.211234  1 Na d  1       
-    59      0.156260  4 C  d  1               7     -0.140934  1 Na px         
-    67      0.140820  5 C  px                53     -0.128109  4 C  px         
+    31      0.587478  2 O  d  1              45      0.587478  3 O  d  1       
+    73      0.449626  5 C  d  1              28      0.245814  2 O  d -2       
+    42     -0.245814  3 O  d -2              17      0.210554  1 Na d  1       
+    59      0.155881  4 C  d  1               7     -0.140462  1 Na px         
+    67      0.140944  5 C  px                53     -0.128260  4 C  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.899705D+00  Symmetry=b2
-              MO Center= -7.2D-16,  9.2D-14,  7.4D-02, r^2= 2.6D+00
+ Vector   65  Occ=0.000000D+00  E= 1.900190D+00  Symmetry=b2
+              MO Center= -7.3D-16,  1.3D-13,  7.5D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.388187  4 C  py                24      3.236912  2 O  s          
-    38     -3.236912  3 O  s                 68     -1.519641  5 C  py         
-    20     -1.143581  2 O  s                 34      1.143581  3 O  s          
-    26      0.738101  2 O  py                40      0.738101  3 O  py         
-    76     -0.524788  6 H  s                 78      0.524788  7 H  s          
+    54      3.390133  4 C  py                24      3.236419  2 O  s          
+    38     -3.236419  3 O  s                 68     -1.522135  5 C  py         
+    20     -1.143388  2 O  s                 34      1.143388  3 O  s          
+    26      0.738333  2 O  py                40      0.738333  3 O  py         
+    76     -0.525323  6 H  s                 78      0.525323  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.938027D+00  Symmetry=a1
-              MO Center=  7.8D-17, -1.7D-13,  3.8D-01, r^2= 2.4D+00
+ Vector   66  Occ=0.000000D+00  E= 1.938879D+00  Symmetry=a1
+              MO Center=  5.0D-17, -1.7D-13,  3.8D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.285386  4 C  pz                52     -2.053965  4 C  s          
-    24      1.122796  2 O  s                 38      1.122796  3 O  s          
-    66     -0.892194  5 C  s                  9      0.777153  1 Na pz         
-     6      0.744334  1 Na s                 26      0.561756  2 O  py         
-    40     -0.561756  3 O  py                30     -0.499003  2 O  d  0       
+    55      2.287679  4 C  pz                52     -2.046937  4 C  s          
+    24      1.120494  2 O  s                 38      1.120494  3 O  s          
+    66     -0.896180  5 C  s                  9      0.777766  1 Na pz         
+     6      0.744057  1 Na s                 26      0.560681  2 O  py         
+    40     -0.560681  3 O  py                30     -0.499002  2 O  d  0       
 
- Vector   67  Occ=0.000000D+00  E= 1.996342D+00  Symmetry=b2
-              MO Center= -1.1D-17,  6.2D-14,  3.2D-01, r^2= 2.2D+00
+ Vector   67  Occ=0.000000D+00  E= 1.996826D+00  Symmetry=b2
+              MO Center=  1.8D-17,  3.9D-14,  3.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.271097  4 C  py                24      1.412863  2 O  s          
-    38     -1.412863  3 O  s                 68     -0.880818  5 C  py         
-    27      0.620714  2 O  pz                41     -0.620714  3 O  pz         
-    32      0.462344  2 O  d  2              46     -0.462344  3 O  d  2       
-    57     -0.423037  4 C  d -1              71      0.417694  5 C  d -1       
+    54      2.268208  4 C  py                24      1.411125  2 O  s          
+    38     -1.411125  3 O  s                 68     -0.878715  5 C  py         
+    27      0.619914  2 O  pz                41     -0.619914  3 O  pz         
+    32      0.461694  2 O  d  2              46     -0.461694  3 O  d  2       
+    57     -0.423104  4 C  d -1              71      0.419452  5 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.031530D+00  Symmetry=a1
-              MO Center=  1.1D-16, -2.0D-13,  1.3D+00, r^2= 2.3D+00
+ Vector   68  Occ=0.000000D+00  E= 2.032279D+00  Symmetry=a1
+              MO Center=  1.0D-16, -2.1D-13,  1.3D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.619733  5 C  s                 55     -0.990343  4 C  pz         
-    74     -0.790329  5 C  d  2              24     -0.581602  2 O  s          
-    38     -0.581602  3 O  s                 75     -0.444913  6 H  s          
-    77     -0.444913  7 H  s                 62     -0.438654  5 C  s          
-    69     -0.428957  5 C  pz                60     -0.298455  4 C  d  2       
+    66      1.623218  5 C  s                 55     -0.993095  4 C  pz         
+    74     -0.788824  5 C  d  2              24     -0.582482  2 O  s          
+    38     -0.582482  3 O  s                 75     -0.444097  6 H  s          
+    77     -0.444097  7 H  s                 62     -0.439328  5 C  s          
+    69     -0.433948  5 C  pz                60     -0.298934  4 C  d  2       
 
- Vector   69  Occ=0.000000D+00  E= 2.067030D+00  Symmetry=b1
-              MO Center=  5.1D-17, -2.6D-14,  7.8D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.067596D+00  Symmetry=b1
+              MO Center=  2.6D-17, -2.6D-14,  7.8D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.669878  5 C  d  1              53     -0.587574  4 C  px         
-    31     -0.432656  2 O  d  1              45     -0.432656  3 O  d  1       
-    28      0.379029  2 O  d -2              42     -0.379029  3 O  d -2       
-    25      0.307843  2 O  px                39      0.307843  3 O  px         
-    67      0.269246  5 C  px                49     -0.235146  4 C  px         
+    73      0.670020  5 C  d  1              53     -0.588058  4 C  px         
+    31     -0.432307  2 O  d  1              45     -0.432307  3 O  d  1       
+    28      0.379298  2 O  d -2              42     -0.379298  3 O  d -2       
+    25      0.308235  2 O  px                39      0.308235  3 O  px         
+    67      0.269356  5 C  px                59      0.236334  4 C  d  1       
 
- Vector   70  Occ=0.000000D+00  E= 2.115050D+00  Symmetry=b2
-              MO Center= -4.7D-17,  2.6D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.114813D+00  Symmetry=b2
+              MO Center= -4.5D-17,  2.8D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.061913  4 C  py                24      1.551530  2 O  s          
-    38     -1.551530  3 O  s                 68     -1.297868  5 C  py         
-    71     -0.764296  5 C  d -1              75     -0.639935  6 H  s          
-    77      0.639935  7 H  s                 20     -0.501335  2 O  s          
-    34      0.501335  3 O  s                 27      0.468735  2 O  pz         
+    54      2.067360  4 C  py                24      1.554339  2 O  s          
+    38     -1.554339  3 O  s                 68     -1.303026  5 C  py         
+    71     -0.763715  5 C  d -1              75     -0.639821  6 H  s          
+    77      0.639821  7 H  s                 20     -0.501218  2 O  s          
+    34      0.501218  3 O  s                 27      0.469893  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.182072D+00  Symmetry=a1
-              MO Center=  6.0D-17, -6.1D-14,  1.2D+00, r^2= 2.0D+00
+ Vector   71  Occ=0.000000D+00  E= 2.182933D+00  Symmetry=a1
+              MO Center=  6.4D-17, -6.4D-14,  1.2D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.470507  4 C  pz                66     -0.874202  5 C  s          
-    69      0.831124  5 C  pz                24      0.600934  2 O  s          
-    38      0.600934  3 O  s                 72     -0.587407  5 C  d  0       
-    74     -0.548648  5 C  d  2              60      0.524001  4 C  d  2       
-    48      0.349422  4 C  s                 51      0.328462  4 C  pz         
+    55      1.462982  4 C  pz                66     -0.868429  5 C  s          
+    69      0.827221  5 C  pz                24      0.599215  2 O  s          
+    38      0.599215  3 O  s                 72     -0.587653  5 C  d  0       
+    74     -0.550421  5 C  d  2              60      0.522811  4 C  d  2       
+    48      0.349447  4 C  s                 51      0.329134  4 C  pz         
 
- Vector   72  Occ=0.000000D+00  E= 2.452283D+00  Symmetry=a1
-              MO Center=  2.8D-16, -2.5D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.452800D+00  Symmetry=a1
+              MO Center=  2.8D-16, -3.6D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      2.931959  5 C  s                 52     -2.500526  4 C  s          
-    55     -2.128979  4 C  pz                69     -1.425875  5 C  pz         
-    72      0.847682  5 C  d  0              60      0.638001  4 C  d  2       
-    58     -0.523695  4 C  d  0              48      0.464980  4 C  s          
-    51     -0.380085  4 C  pz                65     -0.339389  5 C  pz         
+    66      2.934765  5 C  s                 52     -2.501504  4 C  s          
+    55     -2.131238  4 C  pz                69     -1.426468  5 C  pz         
+    72      0.847266  5 C  d  0              60      0.638178  4 C  d  2       
+    58     -0.523981  4 C  d  0              48      0.465038  4 C  s          
+    51     -0.379933  4 C  pz                65     -0.339944  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.495189D+00  Symmetry=b1
-              MO Center= -1.7D-16, -3.6D-14,  4.5D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.495756D+00  Symmetry=b1
+              MO Center= -1.9D-16, -3.5D-14,  4.5D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.887836  4 C  d  1              28     -0.604729  2 O  d -2       
-    42      0.604729  3 O  d -2              73      0.409364  5 C  d  1       
-    25     -0.303622  2 O  px                39     -0.303622  3 O  px         
-    53      0.235772  4 C  px                49      0.203039  4 C  px         
-    17     -0.075173  1 Na d  1               7      0.066599  1 Na px         
+    59      0.888014  4 C  d  1              28     -0.604587  2 O  d -2       
+    42      0.604587  3 O  d -2              73      0.409475  5 C  d  1       
+    25     -0.303515  2 O  px                39     -0.303515  3 O  px         
+    53      0.235928  4 C  px                49      0.202862  4 C  px         
+    17     -0.075020  1 Na d  1               7      0.066418  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.665984D+00  Symmetry=a2
-              MO Center=  1.0D-16, -3.0D-15,  3.0D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.666519D+00  Symmetry=a2
+              MO Center=  7.5D-17, -3.5D-15,  3.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.040359  4 C  d -2              28      0.547796  2 O  d -2       
-    42      0.547796  3 O  d -2              31     -0.426043  2 O  d  1       
-    45      0.426043  3 O  d  1              25      0.254119  2 O  px         
-    39     -0.254119  3 O  px                70     -0.104410  5 C  d -2       
+    56      1.040438  4 C  d -2              28      0.547780  2 O  d -2       
+    42      0.547780  3 O  d -2              31     -0.425975  2 O  d  1       
+    45      0.425975  3 O  d  1              25      0.254132  2 O  px         
+    39     -0.254132  3 O  px                70     -0.104439  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.811891D+00  Symmetry=b2
-              MO Center=  1.4D-15,  1.2D-13,  5.4D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.812234D+00  Symmetry=b2
+              MO Center= -1.9D-17,  8.8D-14,  5.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.253090  2 O  s                 38     -2.253090  3 O  s          
-    54      2.088762  4 C  py                27      0.914975  2 O  pz         
-    41     -0.914975  3 O  pz                50      0.841212  4 C  py         
-    20     -0.830539  2 O  s                 34      0.830539  3 O  s          
-    26      0.801223  2 O  py                40      0.801223  3 O  py         
+    24      2.253550  2 O  s                 38     -2.253550  3 O  s          
+    54      2.089482  4 C  py                27      0.914861  2 O  pz         
+    41     -0.914861  3 O  pz                50      0.840511  4 C  py         
+    20     -0.830828  2 O  s                 34      0.830828  3 O  s          
+    26      0.800921  2 O  py                40      0.800921  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.941884D+00  Symmetry=a1
-              MO Center= -7.2D-18, -4.6D-13,  1.5D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.942397D+00  Symmetry=a1
+              MO Center= -7.5D-18, -5.3D-13,  1.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.658628  4 C  s                 24      2.506387  2 O  s          
-    38      2.506387  3 O  s                 55      1.794964  4 C  pz         
-    26      1.449126  2 O  py                40     -1.449126  3 O  py         
-    48     -1.372342  4 C  s                 32     -0.719415  2 O  d  2       
-    46     -0.719415  3 O  d  2              20     -0.705585  2 O  s          
+    52     -2.657977  4 C  s                 24      2.507339  2 O  s          
+    38      2.507339  3 O  s                 55      1.793493  4 C  pz         
+    26      1.449301  2 O  py                40     -1.449301  3 O  py         
+    48     -1.373276  4 C  s                 32     -0.719456  2 O  d  2       
+    46     -0.719456  3 O  d  2              20     -0.705985  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.003694D+00  Symmetry=b2
-              MO Center= -2.1D-16,  2.7D-13,  4.5D-01, r^2= 2.2D+00
+ Vector   77  Occ=0.000000D+00  E= 3.003738D+00  Symmetry=b2
+              MO Center=  6.0D-17,  3.8D-13,  4.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.948947  2 O  s                 38     -1.948947  3 O  s          
-    54      1.587532  4 C  py                50      1.158635  4 C  py         
-    57     -1.154686  4 C  d -1              26      0.940209  2 O  py         
-    40      0.940209  3 O  py                32     -0.619586  2 O  d  2       
-    46      0.619586  3 O  d  2              68     -0.590382  5 C  py         
+    24      1.948322  2 O  s                 38     -1.948322  3 O  s          
+    54      1.585513  4 C  py                50      1.159133  4 C  py         
+    57     -1.154546  4 C  d -1              26      0.940147  2 O  py         
+    40      0.940147  3 O  py                32     -0.619843  2 O  d  2       
+    46      0.619843  3 O  d  2              68     -0.589336  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.112420D+00  Symmetry=a1
-              MO Center= -2.8D-17,  4.1D-14,  3.4D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.113065D+00  Symmetry=a1
+              MO Center= -2.9D-17,  3.3D-14,  3.4D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.154249  4 C  s                 58     -0.987492  4 C  d  0       
-    60     -0.924238  4 C  d  2              24     -0.811394  2 O  s          
-    38     -0.811394  3 O  s                 29     -0.750005  2 O  d -1       
-    43      0.750005  3 O  d -1              27     -0.634294  2 O  pz         
-    41     -0.634294  3 O  pz                48      0.636757  4 C  s          
+    52      1.152265  4 C  s                 58     -0.987993  4 C  d  0       
+    60     -0.924017  4 C  d  2              24     -0.809316  2 O  s          
+    38     -0.809316  3 O  s                 29     -0.749714  2 O  d -1       
+    43      0.749714  3 O  d -1              27     -0.634235  2 O  pz         
+    41     -0.634235  3 O  pz                48      0.635300  4 C  s          
 
 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.843853D+01  Symmetry=a1
-              MO Center= -1.2D-23, -8.7D-22, -1.9D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.843861D+01  Symmetry=a1
+              MO Center= -1.2D-23,  4.4D-21, -1.9D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997728  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909381D+01  Symmetry=b2
-              MO Center=  1.6D-17,  2.5D-10, -2.4D-02, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909334D+01  Symmetry=b2
+              MO Center=  1.1D-17,  4.5D-10, -2.3D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703721  2 O  s                 33     -0.703721  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909374D+01  Symmetry=a1
-              MO Center= -9.0D-21, -2.5D-10, -2.4D-02, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909327D+01  Symmetry=a1
+              MO Center=  2.8D-28, -4.5D-10, -2.3D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703685  2 O  s                 33      0.703685  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027971D+01  Symmetry=a1
-              MO Center=  5.0D-20, -1.4D-17,  5.8D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027926D+01  Symmetry=a1
+              MO Center=  4.4D-20, -1.2D-17,  5.8D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995134  4 C  s                 48      0.036786  4 C  s          
+    47      0.995134  4 C  s                 48      0.036783  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.018362D+01  Symmetry=a1
-              MO Center=  4.1D-21,  1.4D-18,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.018327D+01  Symmetry=a1
+              MO Center=  4.3D-21,  1.2D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     61      0.995211  5 C  s                 62      0.033808  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.177976D+00  Symmetry=a1
-              MO Center= -1.0D-17,  9.3D-19, -1.9D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.177986D+00  Symmetry=a1
+              MO Center= -4.9D-18, -2.3D-18, -1.9D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026636  1 Na s                  1     -0.246111  1 Na s          
+     2      1.026642  1 Na s                  1     -0.246111  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.112186D+00  Symmetry=a1
-              MO Center= -4.2D-16, -1.5D-15, -1.9D+00, r^2= 3.9D-01
+ Vector    7  Occ=1.000000D+00  E=-1.112156D+00  Symmetry=a1
+              MO Center=  1.5D-16, -4.9D-16, -1.9D+00, r^2= 3.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.975375  1 Na pz                24      0.052243  2 O  s          
-    38      0.052243  3 O  s                 20      0.047383  2 O  s          
-    34      0.047383  3 O  s                 48      0.038993  4 C  s          
+     5      0.975864  1 Na pz                24      0.051663  2 O  s          
+    38      0.051663  3 O  s                 20      0.046742  2 O  s          
+    34      0.046742  3 O  s                 48      0.038432  4 C  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.110718D+00  Symmetry=b1
-              MO Center=  3.8D-16, -3.7D-17, -1.9D+00, r^2= 2.4D-01
+ Vector    8  Occ=1.000000D+00  E=-1.110710D+00  Symmetry=b1
+              MO Center= -1.6D-16,  7.1D-18, -1.9D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.995926  1 Na px         
+     3      0.995932  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.109761D+00  Symmetry=b2
-              MO Center= -2.6D-17,  5.8D-16, -1.9D+00, r^2= 2.5D-01
+ Vector    9  Occ=1.000000D+00  E=-1.109751D+00  Symmetry=b2
+              MO Center= -2.0D-17,  4.2D-17, -1.9D+00, r^2= 2.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.994250  1 Na py         
+     4      0.994287  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.024875D+00  Symmetry=a1
-              MO Center=  6.9D-17, -8.6D-15,  9.5D-02, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.024342D+00  Symmetry=a1
+              MO Center=  2.2D-17, -4.4D-16,  9.8D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.276627  2 O  s                 34      0.276627  3 O  s          
-    24      0.270458  2 O  s                 38      0.270458  3 O  s          
-    48      0.257689  4 C  s                  5     -0.197824  1 Na pz         
-    47     -0.133804  4 C  s                 19     -0.128359  2 O  s          
-    33     -0.128359  3 O  s                 22      0.099487  2 O  py         
+    20      0.276771  2 O  s                 34      0.276771  3 O  s          
+    24      0.270786  2 O  s                 38      0.270786  3 O  s          
+    48      0.257838  4 C  s                  5     -0.195455  1 Na pz         
+    47     -0.133810  4 C  s                 19     -0.128437  2 O  s          
+    33     -0.128437  3 O  s                 22      0.099503  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.323905D-01  Symmetry=b2
-              MO Center= -4.0D-16,  1.0D-14,  1.3D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.318697D-01  Symmetry=b2
+              MO Center=  6.1D-16,  6.9D-16,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.335299  2 O  s                 38     -0.335299  3 O  s          
-    20      0.329528  2 O  s                 34     -0.329528  3 O  s          
-    50     -0.259966  4 C  py                19     -0.151411  2 O  s          
-    33      0.151411  3 O  s                 22      0.077089  2 O  py         
-    36      0.077089  3 O  py                 4      0.053784  1 Na py         
+    24      0.335351  2 O  s                 38     -0.335351  3 O  s          
+    20      0.329562  2 O  s                 34     -0.329562  3 O  s          
+    50     -0.259939  4 C  py                19     -0.151424  2 O  s          
+    33      0.151424  3 O  s                 22      0.077045  2 O  py         
+    36      0.077045  3 O  py                 4      0.053297  1 Na py         
 
- Vector   12  Occ=1.000000D+00  E=-6.822353D-01  Symmetry=a1
-              MO Center=  3.2D-18,  2.1D-16,  1.7D+00, r^2= 1.4D+00
+ Vector   12  Occ=1.000000D+00  E=-6.818074D-01  Symmetry=a1
+              MO Center= -3.3D-18,  1.7D-16,  1.7D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.356564  5 C  s                 66      0.310702  5 C  s          
-    51      0.226981  4 C  pz                61     -0.182309  5 C  s          
-    48      0.140921  4 C  s                 75      0.126866  6 H  s          
-    77      0.126866  7 H  s                 24     -0.117465  2 O  s          
-    38     -0.117465  3 O  s                 52      0.109544  4 C  s          
+    62      0.356674  5 C  s                 66      0.310599  5 C  s          
+    51      0.226871  4 C  pz                61     -0.182329  5 C  s          
+    48      0.140918  4 C  s                 75      0.126946  6 H  s          
+    77      0.126946  7 H  s                 24     -0.117300  2 O  s          
+    38     -0.117300  3 O  s                 52      0.109467  4 C  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.054287D-01  Symmetry=a1
-              MO Center=  1.0D-16,  7.6D-15,  1.2D+00, r^2= 2.8D+00
+ Vector   13  Occ=1.000000D+00  E=-5.050163D-01  Symmetry=a1
+              MO Center= -9.9D-17,  3.5D-15,  1.2D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65     -0.290298  5 C  pz                48      0.270274  4 C  s          
-    52      0.235804  4 C  s                 24     -0.226486  2 O  s          
-    38     -0.226486  3 O  s                 20     -0.144669  2 O  s          
-    34     -0.144669  3 O  s                 22      0.143191  2 O  py         
-    36     -0.143191  3 O  py                75     -0.142610  6 H  s          
+    65     -0.290080  5 C  pz                48      0.270558  4 C  s          
+    52      0.233950  4 C  s                 24     -0.226423  2 O  s          
+    38     -0.226423  3 O  s                 20     -0.144673  2 O  s          
+    34     -0.144673  3 O  s                 22      0.143408  2 O  py         
+    36     -0.143408  3 O  py                75     -0.142391  6 H  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.378623D-01  Symmetry=b2
-              MO Center= -8.5D-17,  2.0D-13,  1.2D+00, r^2= 2.9D+00
+ Vector   14  Occ=1.000000D+00  E=-4.375877D-01  Symmetry=b2
+              MO Center=  2.4D-31,  2.4D-16,  1.2D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.338635  5 C  py                50      0.241271  4 C  py         
-    23     -0.184591  2 O  pz                37      0.184591  3 O  pz         
-    24      0.179772  2 O  s                 38     -0.179772  3 O  s          
-    75     -0.174140  6 H  s                 77      0.174140  7 H  s          
-    68      0.145954  5 C  py                22     -0.141740  2 O  py         
+    64      0.339054  5 C  py                50      0.240839  4 C  py         
+    23     -0.184253  2 O  pz                37      0.184253  3 O  pz         
+    24      0.179112  2 O  s                 38     -0.179112  3 O  s          
+    75     -0.174501  6 H  s                 77      0.174501  7 H  s          
+    68      0.145691  5 C  py                22     -0.141484  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.344335D-01  Symmetry=a1
-              MO Center= -9.1D-16, -1.9D-13,  5.6D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.339478D-01  Symmetry=a1
+              MO Center= -1.6D-16,  4.2D-15,  5.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.348296  4 C  pz                22     -0.298604  2 O  py         
-    36      0.298604  3 O  py                65     -0.234575  5 C  pz         
-    24      0.200287  2 O  s                 38      0.200287  3 O  s          
-    26     -0.174545  2 O  py                40      0.174545  3 O  py         
-    69     -0.124106  5 C  pz                20      0.109556  2 O  s          
+    51      0.348507  4 C  pz                22     -0.298519  2 O  py         
+    36      0.298519  3 O  py                65     -0.234831  5 C  pz         
+    24      0.199935  2 O  s                 38      0.199935  3 O  s          
+    26     -0.174624  2 O  py                40      0.174624  3 O  py         
+    69     -0.124944  5 C  pz                20      0.109343  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-3.955641D-01  Symmetry=b1
-              MO Center=  1.1D-15,  8.2D-15,  2.8D-01, r^2= 1.5D+00
+ Vector   16  Occ=1.000000D+00  E=-3.948704D-01  Symmetry=b1
+              MO Center=  1.7D-17, -1.7D-15,  2.8D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.382654  4 C  px                21      0.311316  2 O  px         
-    35      0.311316  3 O  px                53      0.205707  4 C  px         
-    25      0.194136  2 O  px                39      0.194136  3 O  px         
-    63      0.086219  5 C  px                67      0.047949  5 C  px         
+    49      0.382561  4 C  px                21      0.311567  2 O  px         
+    35      0.311567  3 O  px                53      0.204575  4 C  px         
+    25      0.194686  2 O  px                39      0.194686  3 O  px         
+    63      0.086221  5 C  px                67      0.048127  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.859707D-01  Symmetry=b2
-              MO Center=  3.1D-29, -1.9D-14,  1.0D+00, r^2= 3.2D+00
+ Vector   17  Occ=1.000000D+00  E=-3.856952D-01  Symmetry=b2
+              MO Center=  3.8D-16, -5.7D-15,  1.0D+00, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64     -0.292642  5 C  py                50      0.277610  4 C  py         
-    22     -0.240093  2 O  py                36     -0.240093  3 O  py         
-    23     -0.177690  2 O  pz                37      0.177690  3 O  pz         
-    75      0.177626  6 H  s                 77     -0.177626  7 H  s          
-    76      0.174636  6 H  s                 78     -0.174636  7 H  s          
+    64     -0.292142  5 C  py                50      0.277898  4 C  py         
+    22     -0.240215  2 O  py                36     -0.240215  3 O  py         
+    23     -0.177998  2 O  pz                37      0.177998  3 O  pz         
+    75      0.177468  6 H  s                 77     -0.177468  7 H  s          
+    76      0.174867  6 H  s                 78     -0.174867  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.623757D-01  Symmetry=a1
-              MO Center=  1.1D-16,  1.4D-14,  2.1D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.619289D-01  Symmetry=a1
+              MO Center= -1.0D-16,  2.4D-14,  2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.402855  2 O  pz                37      0.402855  3 O  pz         
-    27      0.281459  2 O  pz                41      0.281459  3 O  pz         
-    65      0.238425  5 C  pz                66     -0.223490  5 C  s          
-     6     -0.188966  1 Na s                 51     -0.146769  4 C  pz         
-    69      0.105265  5 C  pz                 9     -0.097079  1 Na pz         
+    23      0.402751  2 O  pz                37      0.402751  3 O  pz         
+    27      0.281369  2 O  pz                41      0.281369  3 O  pz         
+    65      0.238308  5 C  pz                66     -0.223581  5 C  s          
+     6     -0.189169  1 Na s                 51     -0.146665  4 C  pz         
+    69      0.105822  5 C  pz                 9     -0.097355  1 Na pz         
 
- Vector   19  Occ=1.000000D+00  E=-2.499307D-01  Symmetry=a2
-              MO Center=  1.4D-15, -5.7D-15, -1.3D-02, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.495342D-01  Symmetry=a2
+              MO Center= -1.8D-15,  2.0D-15, -1.2D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.452050  2 O  px                35     -0.452050  3 O  px         
-    25      0.361133  2 O  px                39     -0.361133  3 O  px         
-    56     -0.042485  4 C  d -2       
+    21      0.452011  2 O  px                35     -0.452011  3 O  px         
+    25      0.361198  2 O  px                39     -0.361198  3 O  px         
+    56     -0.042445  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.426173D-01  Symmetry=b2
-              MO Center= -1.2D-15, -2.1D-14,  7.7D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.420906D-01  Symmetry=b2
+              MO Center=  7.3D-16, -2.6D-14,  7.7D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.332823  2 O  pz                37      0.332823  3 O  pz         
-    22      0.323574  2 O  py                36      0.323574  3 O  py         
-    26      0.262059  2 O  py                40      0.262059  3 O  py         
-    27     -0.226398  2 O  pz                41      0.226398  3 O  pz         
-    54      0.148541  4 C  py                64     -0.072707  5 C  py         
+    23     -0.332855  2 O  pz                37      0.332855  3 O  pz         
+    22      0.323593  2 O  py                36      0.323593  3 O  py         
+    26      0.261994  2 O  py                40      0.261994  3 O  py         
+    27     -0.226422  2 O  pz                41      0.226422  3 O  pz         
+    54      0.148336  4 C  py                64     -0.072495  5 C  py         
 
- Vector   21  Occ=0.000000D+00  E=-9.037174D-02  Symmetry=b1
-              MO Center= -1.4D-15, -3.8D-15,  1.5D+00, r^2= 2.1D+00
+ Vector   21  Occ=0.000000D+00  E=-8.989444D-02  Symmetry=b1
+              MO Center= -2.6D-16, -1.7D-15,  1.5D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67      0.490934  5 C  px                63      0.452438  5 C  px         
-    21     -0.212524  2 O  px                35     -0.212524  3 O  px         
-    25     -0.182124  2 O  px                39     -0.182124  3 O  px         
-    49      0.161094  4 C  px                53      0.104328  4 C  px         
-     7     -0.084778  1 Na px                59     -0.034675  4 C  d  1       
+    67      0.491483  5 C  px                63      0.452685  5 C  px         
+    21     -0.212172  2 O  px                35     -0.212172  3 O  px         
+    25     -0.181727  2 O  px                39     -0.181727  3 O  px         
+    49      0.161290  4 C  px                53      0.103299  4 C  px         
+     7     -0.084486  1 Na px                59     -0.034634  4 C  d  1       
 
- Vector   22  Occ=0.000000D+00  E=-3.125720D-03  Symmetry=a1
-              MO Center= -3.4D-15,  1.1D-13, -2.2D+00, r^2= 9.1D+00
+ Vector   22  Occ=0.000000D+00  E=-3.153885D-03  Symmetry=a1
+              MO Center= -5.2D-15,  1.3D-14, -2.3D+00, r^2= 9.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.160642  1 Na s                  2     -0.197416  1 Na s          
-    66     -0.188750  5 C  s                 24     -0.133087  2 O  s          
-    38     -0.133087  3 O  s                  6     -0.113926  1 Na s          
-     9     -0.113877  1 Na pz                23      0.067443  2 O  pz         
-    37      0.067443  3 O  pz                20     -0.059794  2 O  s          
+    10      1.156049  1 Na s                  2     -0.197144  1 Na s          
+    66     -0.187312  5 C  s                 24     -0.130822  2 O  s          
+    38     -0.130822  3 O  s                  9     -0.113258  1 Na pz         
+     6     -0.110126  1 Na s                 23      0.067681  2 O  pz         
+    37      0.067681  3 O  pz                20     -0.059304  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.875372D-02  Symmetry=b1
-              MO Center= -1.2D-14,  2.5D-16, -1.9D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.887749D-02  Symmetry=b1
+              MO Center=  6.8D-15,  4.4D-16, -1.9D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.031707  1 Na px                49     -0.134774  4 C  px         
-    53     -0.130105  4 C  px                 3     -0.057141  1 Na px         
-    67      0.056512  5 C  px                 7     -0.039308  1 Na px         
+    11      1.031785  1 Na px                49     -0.134270  4 C  px         
+    53     -0.130591  4 C  px                 3     -0.057133  1 Na px         
+    67      0.056760  5 C  px                 7     -0.039413  1 Na px         
 
- Vector   24  Occ=0.000000D+00  E= 2.938060D-02  Symmetry=b2
-              MO Center=  1.3D-16, -1.1D-13, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.934614D-02  Symmetry=b2
+              MO Center= -1.9D-17, -1.3D-14, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.091707  1 Na py                24      0.113425  2 O  s          
-    38     -0.113425  3 O  s                  8     -0.098582  1 Na py         
-    50      0.053127  4 C  py                26     -0.052577  2 O  py         
-    40     -0.052577  3 O  py                22     -0.049824  2 O  py         
-    36     -0.049824  3 O  py                20      0.048704  2 O  s          
+    12      1.091510  1 Na py                24      0.113177  2 O  s          
+    38     -0.113177  3 O  s                  8     -0.098177  1 Na py         
+    50      0.053212  4 C  py                26     -0.052588  2 O  py         
+    40     -0.052588  3 O  py                22     -0.049809  2 O  py         
+    36     -0.049809  3 O  py                20      0.048702  2 O  s          
 
- Vector   25  Occ=0.000000D+00  E= 3.533381D-02  Symmetry=a1
-              MO Center=  6.7D-15, -3.3D-16, -1.6D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.556090D-02  Symmetry=a1
+              MO Center= -1.3D-15, -4.6D-17, -1.6D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.230921  1 Na pz                10      0.472031  1 Na s          
-     6     -0.377244  1 Na s                  9     -0.246376  1 Na pz         
-    66     -0.245486  5 C  s                 24     -0.175889  2 O  s          
-    38     -0.175889  3 O  s                 55     -0.131795  4 C  pz         
-    69     -0.091812  5 C  pz                76      0.079682  6 H  s          
+    13      1.230948  1 Na pz                10      0.480274  1 Na s          
+     6     -0.375834  1 Na s                 66     -0.247111  5 C  s          
+     9     -0.245444  1 Na pz                24     -0.175834  2 O  s          
+    38     -0.175834  3 O  s                 55     -0.128941  4 C  pz         
+    69     -0.090246  5 C  pz                52     -0.080336  4 C  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.038157D-01  Symmetry=b1
-              MO Center=  1.6D-16,  1.0D-15,  7.4D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 1.043993D-01  Symmetry=b1
+              MO Center=  8.0D-16,  8.1D-16,  7.4D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.623607  4 C  px                49      0.558069  4 C  px         
-    67     -0.480405  5 C  px                25     -0.328861  2 O  px         
-    39     -0.328861  3 O  px                21     -0.277169  2 O  px         
-    35     -0.277169  3 O  px                63     -0.269409  5 C  px         
-    11      0.228115  1 Na px                 7     -0.150546  1 Na px         
+    53      0.623061  4 C  px                49      0.558917  4 C  px         
+    67     -0.480163  5 C  px                25     -0.328757  2 O  px         
+    39     -0.328757  3 O  px                21     -0.276964  2 O  px         
+    35     -0.276964  3 O  px                63     -0.268744  5 C  px         
+    11      0.228502  1 Na px                 7     -0.151249  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.342047D-01  Symmetry=a1
-              MO Center=  1.2D-14,  8.3D-17, -3.0D+00, r^2= 9.3D+00
+ Vector   27  Occ=0.000000D+00  E= 1.340538D-01  Symmetry=a1
+              MO Center= -1.2D-15,  2.0D-17, -3.0D+00, r^2= 9.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.958292  1 Na s                 10     -1.690198  1 Na s          
-     9     -0.470621  1 Na pz                13      0.385023  1 Na pz         
-    66      0.115884  5 C  s                  5      0.084080  1 Na pz         
-    52      0.079144  4 C  s                 23      0.073907  2 O  pz         
-    37      0.073907  3 O  pz                27      0.072763  2 O  pz         
+     6      1.956778  1 Na s                 10     -1.690487  1 Na s          
+     9     -0.473845  1 Na pz                13      0.385824  1 Na pz         
+    66      0.113799  5 C  s                  5      0.084493  1 Na pz         
+    52      0.078565  4 C  s                 23      0.073481  2 O  pz         
+    37      0.073481  3 O  pz                27      0.072145  2 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.613362D-01  Symmetry=a1
-              MO Center=  3.3D-16, -6.8D-14,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.615154D-01  Symmetry=a1
+              MO Center=  4.5D-16,  1.8D-14,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.738007  5 C  s                 76     -1.437199  6 H  s          
-    78     -1.437199  7 H  s                 69      0.821495  5 C  pz         
-    10      0.304869  1 Na s                 65      0.256897  5 C  pz         
-    13      0.217035  1 Na pz                62      0.176462  5 C  s          
-     9      0.165095  1 Na pz                55      0.125369  4 C  pz         
+    66      1.740972  5 C  s                 76     -1.435440  6 H  s          
+    78     -1.435440  7 H  s                 69      0.815446  5 C  pz         
+    10      0.302638  1 Na s                 65      0.257386  5 C  pz         
+    13      0.217342  1 Na pz                62      0.176262  5 C  s          
+     9      0.163332  1 Na pz                55      0.121597  4 C  pz         
 
- Vector   29  Occ=0.000000D+00  E= 1.704593D-01  Symmetry=b2
-              MO Center= -6.0D-16,  5.7D-14,  7.9D-01, r^2= 9.7D+00
+ Vector   29  Occ=0.000000D+00  E= 1.706086D-01  Symmetry=b2
+              MO Center=  3.0D-18, -1.9D-14,  7.9D-01, r^2= 9.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.225682  6 H  s                 78     -1.225682  7 H  s          
-    68      1.121140  5 C  py                 8      0.900354  1 Na py         
-    12     -0.505824  1 Na py                64      0.324006  5 C  py         
-    54     -0.148560  4 C  py                 4     -0.139803  1 Na py         
-    50      0.108224  4 C  py                24      0.085040  2 O  s          
+    76      1.225203  6 H  s                 78     -1.225203  7 H  s          
+    68      1.121513  5 C  py                 8      0.901787  1 Na py         
+    12     -0.506932  1 Na py                64      0.323621  5 C  py         
+    54     -0.149282  4 C  py                 4     -0.140060  1 Na py         
+    50      0.108125  4 C  py                24      0.084383  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.786851D-01  Symmetry=b1
-              MO Center= -1.4D-15,  8.2D-16, -1.9D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.788532D-01  Symmetry=b1
+              MO Center=  2.4D-16,  1.1D-15, -1.9D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.384424  1 Na px                11     -0.858244  1 Na px         
-     3     -0.222851  1 Na px                25     -0.105262  2 O  px         
-    39     -0.105262  3 O  px                21     -0.097566  2 O  px         
-    35     -0.097566  3 O  px                53      0.054528  4 C  px         
-    63      0.041473  5 C  px                49      0.027922  4 C  px         
+     7      1.384146  1 Na px                11     -0.858133  1 Na px         
+     3     -0.222824  1 Na px                25     -0.104938  2 O  px         
+    39     -0.104938  3 O  px                21     -0.097450  2 O  px         
+    35     -0.097450  3 O  px                53      0.054849  4 C  px         
+    63      0.041179  5 C  px                49      0.028564  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.030049D-01  Symmetry=b2
-              MO Center=  3.8D-18,  1.1D-14, -3.2D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.030804D-01  Symmetry=b2
+              MO Center= -4.4D-16,  4.9D-15, -3.1D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.145246  1 Na py                76     -1.060060  6 H  s          
-    78      1.060060  7 H  s                 68     -0.936168  5 C  py         
-    12     -0.678189  1 Na py                64     -0.285030  5 C  py         
-     4     -0.169477  1 Na py                24      0.160873  2 O  s          
-    38     -0.160873  3 O  s                 54      0.147311  4 C  py         
+     8      1.143442  1 Na py                76     -1.063315  6 H  s          
+    78      1.063315  7 H  s                 68     -0.940267  5 C  py         
+    12     -0.677681  1 Na py                64     -0.285593  5 C  py         
+     4     -0.169336  1 Na py                24      0.162134  2 O  s          
+    38     -0.162134  3 O  s                 54      0.150736  4 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.370762D-01  Symmetry=a1
-              MO Center= -6.8D-16, -1.1D-14, -8.9D-01, r^2= 8.2D+00
+ Vector   32  Occ=0.000000D+00  E= 2.371292D-01  Symmetry=a1
+              MO Center= -1.5D-15, -1.4D-14, -9.0D-01, r^2= 8.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.517769  1 Na pz                66     -1.293616  5 C  s          
-    52      1.235859  4 C  s                  6      0.997656  1 Na s          
-    55      0.868000  4 C  pz                69      0.845803  5 C  pz         
-    13     -0.748360  1 Na pz                10     -0.570820  1 Na s          
-    24     -0.372158  2 O  s                 38     -0.372158  3 O  s          
+     9      1.517845  1 Na pz                66     -1.287571  5 C  s          
+    52      1.222283  4 C  s                  6      1.002046  1 Na s          
+    55      0.866039  4 C  pz                69      0.840297  5 C  pz         
+    13     -0.748761  1 Na pz                10     -0.573861  1 Na s          
+    24     -0.367704  2 O  s                 38     -0.367704  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.870840D-01  Symmetry=a1
-              MO Center= -1.0D-15,  2.0D-15,  9.2D-01, r^2= 5.2D+00
+ Vector   33  Occ=0.000000D+00  E= 2.871855D-01  Symmetry=a1
+              MO Center=  5.1D-16,  9.3D-16,  9.4D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.924667  4 C  s                 69      1.903761  5 C  pz         
-    66     -1.512180  5 C  s                 55      1.109842  4 C  pz         
-     9     -0.687552  1 Na pz                 6     -0.443962  1 Na s          
-    27     -0.365681  2 O  pz                41     -0.365681  3 O  pz         
-    76     -0.350108  6 H  s                 78     -0.350108  7 H  s          
+    52      2.927254  4 C  s                 69      1.911858  5 C  pz         
+    66     -1.521670  5 C  s                 55      1.120290  4 C  pz         
+     9     -0.677143  1 Na pz                 6     -0.437978  1 Na s          
+    27     -0.364857  2 O  pz                41     -0.364857  3 O  pz         
+    76     -0.348608  6 H  s                 78     -0.348608  7 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 3.762125D-01  Symmetry=a1
-              MO Center= -8.1D-16, -1.6D-13, -9.6D-02, r^2= 3.7D+00
+ Vector   34  Occ=0.000000D+00  E= 3.766423D-01  Symmetry=a1
+              MO Center= -8.9D-17, -4.8D-17, -9.8D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.958723  4 C  pz                52     -1.468563  4 C  s          
-    24      1.038093  2 O  s                 38      1.038093  3 O  s          
-    66     -1.019580  5 C  s                 69      0.997938  5 C  pz         
-    26      0.768947  2 O  py                40     -0.768947  3 O  py         
-    51      0.419002  4 C  pz                 9      0.327264  1 Na pz         
+    55      1.953815  4 C  pz                52     -1.470675  4 C  s          
+    24      1.038325  2 O  s                 38      1.038325  3 O  s          
+    66     -1.014577  5 C  s                 69      0.993030  5 C  pz         
+    26      0.768554  2 O  py                40     -0.768554  3 O  py         
+    51      0.417154  4 C  pz                 9      0.322484  1 Na pz         
 
- Vector   35  Occ=0.000000D+00  E= 3.845940D-01  Symmetry=b2
-              MO Center=  5.5D-17,  1.7D-13,  6.8D-01, r^2= 4.6D+00
+ Vector   35  Occ=0.000000D+00  E= 3.851003D-01  Symmetry=b2
+              MO Center=  4.9D-17, -4.8D-15,  6.7D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.603261  4 C  py                24      1.570514  2 O  s          
-    38     -1.570514  3 O  s                 68     -0.994306  5 C  py         
-    76     -0.800088  6 H  s                 78      0.800088  7 H  s          
-    26      0.491129  2 O  py                40      0.491129  3 O  py         
-    27      0.469194  2 O  pz                41     -0.469194  3 O  pz         
+    54      2.600400  4 C  py                24      1.569645  2 O  s          
+    38     -1.569645  3 O  s                 68     -0.994401  5 C  py         
+    76     -0.798198  6 H  s                 78      0.798198  7 H  s          
+    26      0.491410  2 O  py                40      0.491410  3 O  py         
+    27      0.468454  2 O  pz                41     -0.468454  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.150016D-01  Symmetry=a2
-              MO Center=  1.1D-15, -5.0D-16, -1.9D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.150938D-01  Symmetry=a2
+              MO Center=  3.1D-16, -3.3D-16, -1.9D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.999689  1 Na d -2              21      0.099580  2 O  px         
-    35     -0.099580  3 O  px                25      0.032685  2 O  px         
-    39     -0.032685  3 O  px         
+    14      0.999579  1 Na d -2              21      0.099491  2 O  px         
+    35     -0.099491  3 O  px                25      0.032286  2 O  px         
+    39     -0.032286  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.213789D-01  Symmetry=b1
-              MO Center=  8.0D-16,  4.1D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.213931D-01  Symmetry=b1
+              MO Center= -7.6D-15,  3.8D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.967910  1 Na d  1              53     -0.254225  4 C  px         
-    49      0.230843  4 C  px                21      0.141014  2 O  px         
-    35      0.141014  3 O  px                25      0.117696  2 O  px         
-    39      0.117696  3 O  px                67      0.054592  5 C  px         
-    31     -0.028639  2 O  d  1              45     -0.028639  3 O  d  1       
+    17      0.968250  1 Na d  1              53     -0.252059  4 C  px         
+    49      0.228874  4 C  px                21      0.141157  2 O  px         
+    35      0.141157  3 O  px                25      0.116997  2 O  px         
+    39      0.116997  3 O  px                67      0.054540  5 C  px         
+    31     -0.028640  2 O  d  1              45     -0.028640  3 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.227811D-01  Symmetry=a1
-              MO Center= -1.1D-15, -6.2D-15, -1.5D+00, r^2= 4.2D+00
+ Vector   38  Occ=0.000000D+00  E= 4.229350D-01  Symmetry=a1
+              MO Center=  8.6D-15, -7.2D-15, -1.5D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.921017  1 Na d  2              55      0.846879  4 C  pz         
-    69      0.744344  5 C  pz                66     -0.603345  5 C  s          
-    24      0.381389  2 O  s                 38      0.381389  3 O  s          
-    26      0.269992  2 O  py                40     -0.269992  3 O  py         
-    51      0.268436  4 C  pz                16      0.249840  1 Na d  0       
+    18      0.920623  1 Na d  2              55      0.847375  4 C  pz         
+    69      0.743163  5 C  pz                66     -0.601771  5 C  s          
+    24      0.382131  2 O  s                 38      0.382131  3 O  s          
+    26      0.271332  2 O  py                40     -0.271332  3 O  py         
+    51      0.268394  4 C  pz                16      0.248880  1 Na d  0       
 
- Vector   39  Occ=0.000000D+00  E= 5.494444D-01  Symmetry=b2
-              MO Center= -3.9D-16, -2.7D-14, -1.5D+00, r^2= 4.2D+00
+ Vector   39  Occ=0.000000D+00  E= 5.490792D-01  Symmetry=b2
+              MO Center=  1.7D-16, -1.1D-14, -1.5D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.220040  1 Na d -1              54     -0.973717  4 C  py         
-     8      0.492210  1 Na py                27     -0.435002  2 O  pz         
-    41      0.435002  3 O  pz                23     -0.239713  2 O  pz         
-    37      0.239713  3 O  pz                76      0.212992  6 H  s          
-    78     -0.212992  7 H  s                 24     -0.166807  2 O  s          
+    15      1.217602  1 Na d -1              54     -0.980835  4 C  py         
+     8      0.489548  1 Na py                27     -0.435227  2 O  pz         
+    41      0.435227  3 O  pz                23     -0.240311  2 O  pz         
+    37      0.240311  3 O  pz                76      0.215346  6 H  s          
+    78     -0.215346  7 H  s                 24     -0.173321  2 O  s          
 
- Vector   40  Occ=0.000000D+00  E= 5.755888D-01  Symmetry=a1
-              MO Center= -1.3D-16,  3.5D-14, -8.1D-01, r^2= 5.3D+00
+ Vector   40  Occ=0.000000D+00  E= 5.751600D-01  Symmetry=a1
+              MO Center= -1.7D-16,  4.2D-14, -8.1D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.132443  1 Na pz                16      1.131558  1 Na d  0       
-    69      1.009431  5 C  pz                 6      0.931221  1 Na s          
-    55      0.797028  4 C  pz                48     -0.434713  4 C  s          
-    66     -0.421879  5 C  s                 18     -0.379643  1 Na d  2       
-    52      0.378957  4 C  s                 65     -0.311394  5 C  pz         
+     9      1.129926  1 Na pz                16      1.130400  1 Na d  0       
+    69      1.003212  5 C  pz                 6      0.926046  1 Na s          
+    55      0.792643  4 C  pz                48     -0.433222  4 C  s          
+    66     -0.417036  5 C  s                 18     -0.379015  1 Na d  2       
+    52      0.372079  4 C  s                 65     -0.310692  5 C  pz         
 
- Vector   41  Occ=0.000000D+00  E= 5.905397D-01  Symmetry=b1
-              MO Center= -4.6D-18,  4.7D-17,  1.4D+00, r^2= 2.8D+00
+ Vector   41  Occ=0.000000D+00  E= 5.914004D-01  Symmetry=b1
+              MO Center= -1.8D-16, -1.1D-17,  1.4D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.885455  5 C  px                53     -0.697543  4 C  px         
-    67     -0.691989  5 C  px                49      0.578132  4 C  px         
-    17     -0.207424  1 Na d  1              11      0.146179  1 Na px         
-    25      0.061571  2 O  px                39      0.061571  3 O  px         
-    21      0.058344  2 O  px                35      0.058344  3 O  px         
+    63      0.889323  5 C  px                67     -0.698739  5 C  px         
+    53     -0.688254  4 C  px                49      0.573242  4 C  px         
+    17     -0.203981  1 Na d  1              11      0.145680  1 Na px         
+    25      0.060243  2 O  px                39      0.060243  3 O  px         
+    21      0.058867  2 O  px                35      0.058867  3 O  px         
 
- Vector   42  Occ=0.000000D+00  E= 5.945911D-01  Symmetry=a1
-              MO Center=  5.1D-16,  5.0D-15,  1.5D+00, r^2= 3.1D+00
+ Vector   42  Occ=0.000000D+00  E= 5.945875D-01  Symmetry=a1
+              MO Center=  2.5D-17,  9.3D-15,  1.5D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.416281  5 C  pz                52      1.010233  4 C  s          
-    65     -0.809921  5 C  pz                51     -0.615655  4 C  pz         
-    55      0.606439  4 C  pz                16     -0.310513  1 Na d  0       
-    75     -0.269132  6 H  s                 77     -0.269132  7 H  s          
-    66     -0.228206  5 C  s                 76     -0.167008  6 H  s          
+    69      1.408809  5 C  pz                52      1.010323  4 C  s          
+    65     -0.809461  5 C  pz                51     -0.616966  4 C  pz         
+    55      0.599600  4 C  pz                16     -0.311385  1 Na d  0       
+    75     -0.270559  6 H  s                 77     -0.270559  7 H  s          
+    66     -0.219193  5 C  s                 76     -0.165231  6 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.419676D-01  Symmetry=b2
-              MO Center= -1.8D-16,  1.2D-14,  6.0D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.426797D-01  Symmetry=b2
+              MO Center= -1.2D-16,  9.6D-15,  6.0D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54     -1.148376  4 C  py                50      1.050063  4 C  py         
-    24     -0.406894  2 O  s                 38      0.406894  3 O  s          
-    22      0.252037  2 O  py                36      0.252037  3 O  py         
-    68     -0.249313  5 C  py                76     -0.204585  6 H  s          
-    78      0.204585  7 H  s                 57      0.133307  4 C  d -1       
+    54      1.155242  4 C  py                50     -1.049920  4 C  py         
+    24      0.410114  2 O  s                 38     -0.410114  3 O  s          
+    22     -0.252019  2 O  py                36     -0.252019  3 O  py         
+    68      0.244901  5 C  py                76      0.202696  6 H  s          
+    78     -0.202696  7 H  s                 57     -0.133267  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.779957D-01  Symmetry=b1
-              MO Center= -1.0D-16, -7.6D-16,  1.2D+00, r^2= 3.4D+00
+ Vector   44  Occ=0.000000D+00  E= 6.786611D-01  Symmetry=b1
+              MO Center= -1.5D-16, -2.0D-16,  1.2D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.533891  4 C  px                67     -1.119395  5 C  px         
-    49     -0.787968  4 C  px                63      0.649998  5 C  px         
-    17      0.344240  1 Na d  1              25     -0.197138  2 O  px         
-    39     -0.197138  3 O  px                 7     -0.191600  1 Na px         
-    59     -0.047364  4 C  d  1              28     -0.044316  2 O  d -2       
+    53      1.537777  4 C  px                67     -1.114966  5 C  px         
+    49     -0.791461  4 C  px                63      0.644786  5 C  px         
+    17      0.344168  1 Na d  1              25     -0.197395  2 O  px         
+    39     -0.197395  3 O  px                 7     -0.191170  1 Na px         
+    59     -0.047232  4 C  d  1              28     -0.044449  2 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 7.033374D-01  Symmetry=a1
-              MO Center=  1.7D-16, -1.8D-14,  1.3D+00, r^2= 3.3D+00
+ Vector   45  Occ=0.000000D+00  E= 7.038544D-01  Symmetry=a1
+              MO Center=  8.9D-17, -2.3D-14,  1.3D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.519778  4 C  s                 48     -0.996895  4 C  s          
-    66      0.879540  5 C  s                 62     -0.855715  5 C  s          
-    75     -0.443371  6 H  s                 77     -0.443371  7 H  s          
-    16     -0.317739  1 Na d  0              65      0.284309  5 C  pz         
-    10     -0.259252  1 Na s                 55      0.246151  4 C  pz         
+    52      1.508282  4 C  s                 48     -0.996300  4 C  s          
+    66      0.886292  5 C  s                 62     -0.855421  5 C  s          
+    75     -0.443269  6 H  s                 77     -0.443269  7 H  s          
+    16     -0.316855  1 Na d  0              65      0.287406  5 C  pz         
+    10     -0.259424  1 Na s                 13     -0.236011  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.393551D-01  Symmetry=b2
-              MO Center= -4.7D-17,  6.1D-15,  2.1D+00, r^2= 3.0D+00
+ Vector   46  Occ=0.000000D+00  E= 8.398183D-01  Symmetry=b2
+              MO Center= -7.5D-17,  1.2D-15,  2.1D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.531030  5 C  py                54     -2.516055  4 C  py         
-    76      1.954398  6 H  s                 78     -1.954398  7 H  s          
-    64     -1.159022  5 C  py                24     -1.105991  2 O  s          
-    38      1.105991  3 O  s                 27     -0.411030  2 O  pz         
-    41      0.411030  3 O  pz                26     -0.315724  2 O  py         
+    68      3.528877  5 C  py                54     -2.506107  4 C  py         
+    76      1.954114  6 H  s                 78     -1.954114  7 H  s          
+    64     -1.159818  5 C  py                24     -1.102072  2 O  s          
+    38      1.102072  3 O  s                 27     -0.409226  2 O  pz         
+    41      0.409226  3 O  pz                26     -0.315488  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 9.082930D-01  Symmetry=a1
-              MO Center=  1.7D-16, -3.7D-15,  5.1D-01, r^2= 4.7D+00
+ Vector   47  Occ=0.000000D+00  E= 9.084157D-01  Symmetry=a1
+              MO Center=  1.0D-16,  8.3D-14,  5.3D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.514248  4 C  s                 55     -2.445884  4 C  pz         
-     9     -1.446400  1 Na pz                 6     -1.264174  1 Na s          
-    48     -1.182894  4 C  s                 24     -1.070753  2 O  s          
-    38     -1.070753  3 O  s                 66      1.065246  5 C  s          
-    16     -0.891980  1 Na d  0              76     -0.635716  6 H  s          
+    52      3.513934  4 C  s                 55     -2.417702  4 C  pz         
+     9     -1.430260  1 Na pz                 6     -1.246685  1 Na s          
+    48     -1.181859  4 C  s                 24     -1.068954  2 O  s          
+    38     -1.068954  3 O  s                 66      1.058460  5 C  s          
+    16     -0.882996  1 Na d  0              76     -0.642754  6 H  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.385893D-01  Symmetry=a1
-              MO Center=  9.4D-18, -1.9D-15,  9.0D-01, r^2= 5.1D+00
+ Vector   48  Occ=0.000000D+00  E= 9.391356D-01  Symmetry=a1
+              MO Center=  4.1D-17, -1.2D-12,  8.9D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.182010  4 C  pz                69      1.637038  5 C  pz         
-    52      1.106782  4 C  s                 66     -1.109138  5 C  s          
-     6      1.042803  1 Na s                  9      1.043129  1 Na pz         
-    76     -0.823052  6 H  s                 78     -0.823052  7 H  s          
-    16      0.673056  1 Na d  0              51     -0.636223  4 C  pz         
+    55      3.201737  4 C  pz                69      1.632241  5 C  pz         
+    66     -1.091470  5 C  s                 52      1.063794  4 C  s          
+     6      1.047308  1 Na s                  9      1.052118  1 Na pz         
+    76     -0.825305  6 H  s                 78     -0.825305  7 H  s          
+    16      0.680088  1 Na d  0              51     -0.638259  4 C  pz         
 
- Vector   49  Occ=0.000000D+00  E= 9.428673D-01  Symmetry=b2
-              MO Center=  1.5D-16,  9.2D-14,  7.1D-01, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.431502D-01  Symmetry=b2
+              MO Center=  4.1D-16,  1.3D-12,  7.1D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.877705  4 C  py                26      0.921953  2 O  py         
-    40      0.921953  3 O  py                24      0.835998  2 O  s          
-    38     -0.835998  3 O  s                 68     -0.800203  5 C  py         
-    75     -0.540931  6 H  s                 77      0.540931  7 H  s          
-    27      0.509389  2 O  pz                41     -0.509389  3 O  pz         
+    54      1.873456  4 C  py                26      0.923246  2 O  py         
+    40      0.923246  3 O  py                24      0.835016  2 O  s          
+    38     -0.835016  3 O  s                 68     -0.798795  5 C  py         
+    75     -0.539633  6 H  s                 77      0.539633  7 H  s          
+    27      0.509791  2 O  pz                41     -0.509791  3 O  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.645119D-01  Symmetry=a1
-              MO Center=  1.3D-15, -7.7D-14,  6.6D-01, r^2= 4.7D+00
+ Vector   50  Occ=0.000000D+00  E= 9.645547D-01  Symmetry=a1
+              MO Center=  1.9D-17, -1.1D-13,  6.5D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.622491  4 C  s                 66     -1.661267  5 C  s          
-    55     -1.437527  4 C  pz                26     -1.158266  2 O  py         
-    40      1.158266  3 O  py                62      1.105930  5 C  s          
-    24     -0.858294  2 O  s                 38     -0.858294  3 O  s          
-    76      0.742029  6 H  s                 78      0.742029  7 H  s          
+    52      2.623342  4 C  s                 66     -1.667107  5 C  s          
+    55     -1.410925  4 C  pz                26     -1.159737  2 O  py         
+    40      1.159737  3 O  py                62      1.100571  5 C  s          
+    24     -0.855107  2 O  s                 38     -0.855107  3 O  s          
+    76      0.734942  6 H  s                 78      0.734942  7 H  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.932792D-01  Symmetry=a2
-              MO Center= -1.9D-16, -4.5D-16, -3.2D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.934842D-01  Symmetry=a2
+              MO Center= -6.7D-16, -1.6D-14, -3.2D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.807976  2 O  px                39     -0.807976  3 O  px         
-    21     -0.679635  2 O  px                35      0.679635  3 O  px         
-    14      0.229578  1 Na d -2              70     -0.045026  5 C  d -2       
-    28     -0.032782  2 O  d -2              42     -0.032782  3 O  d -2       
+    25      0.807827  2 O  px                39     -0.807827  3 O  px         
+    21     -0.679641  2 O  px                35      0.679641  3 O  px         
+    14      0.229163  1 Na d -2              70     -0.044979  5 C  d -2       
+    28     -0.032873  2 O  d -2              42     -0.032873  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.075365D+00  Symmetry=b2
-              MO Center=  1.0D-16,  9.0D-14,  8.9D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.076450D+00  Symmetry=b2
+              MO Center=  7.5D-17, -2.1D-15,  8.9D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.314839  4 C  py                68     -1.689941  5 C  py         
-    24      0.873020  2 O  s                 38     -0.873020  3 O  s          
-    75     -0.605703  6 H  s                 77      0.605703  7 H  s          
-    26     -0.489468  2 O  py                40     -0.489468  3 O  py         
-    22      0.405126  2 O  py                36      0.405126  3 O  py         
+    54      2.323818  4 C  py                68     -1.700355  5 C  py         
+    24      0.876992  2 O  s                 38     -0.876992  3 O  s          
+    75     -0.606916  6 H  s                 77      0.606916  7 H  s          
+    26     -0.486697  2 O  py                40     -0.486697  3 O  py         
+    22      0.404366  2 O  py                36      0.404366  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.098810D+00  Symmetry=a1
-              MO Center=  6.1D-16, -1.0D-13,  1.3D+00, r^2= 3.9D+00
+ Vector   53  Occ=0.000000D+00  E= 1.099561D+00  Symmetry=a1
+              MO Center= -1.1D-17, -1.5D-14,  1.3D+00, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.286216  5 C  s                 55     -4.674973  4 C  pz         
-    52     -2.754780  4 C  s                 69     -1.799381  5 C  pz         
-    62     -1.544008  5 C  s                 48      0.996071  4 C  s          
-     9     -0.925315  1 Na pz                 6     -0.897969  1 Na s          
-    26     -0.739063  2 O  py                40      0.739063  3 O  py         
+    66      6.293580  5 C  s                 55     -4.680183  4 C  pz         
+    52     -2.774995  4 C  s                 69     -1.807284  5 C  pz         
+    62     -1.544097  5 C  s                 48      0.998673  4 C  s          
+     9     -0.923111  1 Na pz                 6     -0.894672  1 Na s          
+    26     -0.736152  2 O  py                40      0.736152  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.119966D+00  Symmetry=b1
-              MO Center= -1.3D-15,  2.2D-15, -4.6D-02, r^2= 3.0D+00
+ Vector   54  Occ=0.000000D+00  E= 1.120129D+00  Symmetry=b1
+              MO Center= -3.7D-17,  1.7D-14, -4.6D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.068510  2 O  px                39      1.068510  3 O  px         
-    53     -0.811054  4 C  px                21     -0.664845  2 O  px         
-    35     -0.664845  3 O  px                17      0.270138  1 Na d  1       
-     7     -0.219324  1 Na px                67      0.134418  5 C  px         
-    49      0.102839  4 C  px                28     -0.065760  2 O  d -2       
+    25      1.068336  2 O  px                39      1.068336  3 O  px         
+    53     -0.812481  4 C  px                21     -0.664816  2 O  px         
+    35     -0.664816  3 O  px                17      0.269770  1 Na d  1       
+     7     -0.218738  1 Na px                67      0.134758  5 C  px         
+    49      0.103646  4 C  px                28     -0.065688  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.179429D+00  Symmetry=a1
-              MO Center=  1.8D-19, -1.1D-14,  1.2D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.179882D+00  Symmetry=a1
+              MO Center=  3.2D-17, -1.3D-14,  1.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.249585  4 C  s                 27     -1.299527  2 O  pz         
-    41     -1.299527  3 O  pz                66     -0.939808  5 C  s          
-     6     -0.801911  1 Na s                  9     -0.708355  1 Na pz         
-    24     -0.603325  2 O  s                 38     -0.603325  3 O  s          
-    23      0.595741  2 O  pz                37      0.595741  3 O  pz         
+    52      2.245135  4 C  s                 27     -1.298986  2 O  pz         
+    41     -1.298986  3 O  pz                66     -0.925008  5 C  s          
+     6     -0.805781  1 Na s                  9     -0.713884  1 Na pz         
+    24     -0.605479  2 O  s                 38     -0.605479  3 O  s          
+    23      0.596114  2 O  pz                37      0.596114  3 O  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.331651D+00  Symmetry=b2
-              MO Center=  5.1D-18,  1.4D-14, -1.6D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.331926D+00  Symmetry=b2
+              MO Center= -6.3D-17,  1.3D-14, -1.6D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.490794  2 O  pz                41     -1.490794  3 O  pz         
-    54      1.356623  4 C  py                 8     -0.793956  1 Na py         
-    15     -0.721318  1 Na d -1              23     -0.652492  2 O  pz         
-    37      0.652492  3 O  pz                68      0.485147  5 C  py         
-    24      0.475103  2 O  s                 38     -0.475103  3 O  s          
+    27      1.487930  2 O  pz                41     -1.487930  3 O  pz         
+    54      1.347677  4 C  py                 8     -0.790745  1 Na py         
+    15     -0.719479  1 Na d -1              23     -0.652487  2 O  pz         
+    37      0.652487  3 O  pz                68      0.490786  5 C  py         
+    24      0.472458  2 O  s                 38     -0.472458  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.400077D+00  Symmetry=b1
-              MO Center=  6.7D-17,  9.8D-14,  9.1D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.400522D+00  Symmetry=b1
+              MO Center=  3.3D-18,  9.9D-14,  9.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.628241  4 C  d  1              73     -0.502419  5 C  d  1       
-    53      0.258971  4 C  px                28      0.234825  2 O  d -2       
-    42     -0.234825  3 O  d -2              17      0.144030  1 Na d  1       
-    63      0.121145  5 C  px                49     -0.112034  4 C  px         
-    25     -0.085361  2 O  px                39     -0.085361  3 O  px         
+    59      0.628089  4 C  d  1              73     -0.502403  5 C  d  1       
+    53      0.258836  4 C  px                28      0.234958  2 O  d -2       
+    42     -0.234958  3 O  d -2              17      0.143361  1 Na d  1       
+    63      0.121049  5 C  px                49     -0.111945  4 C  px         
+    25     -0.085724  2 O  px                39     -0.085724  3 O  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.447647D+00  Symmetry=a2
-              MO Center= -1.4D-17, -3.7D-14,  3.3D-01, r^2= 1.5D+00
+ Vector   58  Occ=0.000000D+00  E= 1.448096D+00  Symmetry=a2
+              MO Center= -4.2D-17, -3.8D-14,  3.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.605449  4 C  d -2              28     -0.291867  2 O  d -2       
-    42     -0.291867  3 O  d -2              31      0.262245  2 O  d  1       
-    45     -0.262245  3 O  d  1              70      0.210798  5 C  d -2       
-    25      0.141064  2 O  px                39     -0.141064  3 O  px         
-    14      0.094462  1 Na d -2              21      0.055069  2 O  px         
+    56      0.605285  4 C  d -2              28     -0.291822  2 O  d -2       
+    42     -0.291822  3 O  d -2              31      0.262398  2 O  d  1       
+    45     -0.262398  3 O  d  1              70      0.210977  5 C  d -2       
+    25      0.140546  2 O  px                39     -0.140546  3 O  px         
+    14      0.094087  1 Na d -2              21      0.055317  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.710689D+00  Symmetry=a2
-              MO Center=  1.1D-16,  4.2D-15,  1.9D+00, r^2= 9.0D-01
+ Vector   59  Occ=0.000000D+00  E= 1.711092D+00  Symmetry=a2
+              MO Center=  2.8D-16,  4.5D-15,  1.9D+00, r^2= 9.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.971157  5 C  d -2              28      0.123855  2 O  d -2       
-    42      0.123855  3 O  d -2              31     -0.082094  2 O  d  1       
-    45      0.082094  3 O  d  1              56     -0.068334  4 C  d -2       
-    21     -0.051002  2 O  px                35      0.051002  3 O  px         
-    25      0.045508  2 O  px                39     -0.045508  3 O  px         
+    70      0.971117  5 C  d -2              28      0.123921  2 O  d -2       
+    42      0.123921  3 O  d -2              31     -0.082161  2 O  d  1       
+    45      0.082161  3 O  d  1              56     -0.068394  4 C  d -2       
+    21     -0.051036  2 O  px                35      0.051036  3 O  px         
+    25      0.045550  2 O  px                39     -0.045550  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.726338D+00  Symmetry=a1
-              MO Center=  1.2D-16, -3.8D-14, -1.7D-01, r^2= 3.0D+00
+ Vector   60  Occ=0.000000D+00  E= 1.727191D+00  Symmetry=a1
+              MO Center=  8.9D-17, -3.1D-14, -1.7D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.455008  2 O  s                 38      2.455008  3 O  s          
-    55      1.759127  4 C  pz                20     -1.103238  2 O  s          
-    34     -1.103238  3 O  s                  9     -0.932877  1 Na pz         
-     6     -0.903115  1 Na s                 26      0.879006  2 O  py         
-    40     -0.879006  3 O  py                66     -0.866753  5 C  s          
+    24      2.456281  2 O  s                 38      2.456281  3 O  s          
+    55      1.755846  4 C  pz                20     -1.103653  2 O  s          
+    34     -1.103653  3 O  s                  9     -0.930968  1 Na pz         
+     6     -0.900450  1 Na s                 26      0.880446  2 O  py         
+    40     -0.880446  3 O  py                66     -0.859502  5 C  s          
 
- Vector   61  Occ=0.000000D+00  E= 1.767859D+00  Symmetry=a1
-              MO Center=  7.4D-17,  7.7D-14,  6.1D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.768722D+00  Symmetry=a1
+              MO Center= -2.3D-17,  7.6D-14,  6.1D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.585268  4 C  s                 66     -1.207522  5 C  s          
-    24     -1.058872  2 O  s                 38     -1.058872  3 O  s          
-    55      0.821306  4 C  pz                48     -0.579347  4 C  s          
-    20      0.529041  2 O  s                 34      0.529041  3 O  s          
-    58      0.416568  4 C  d  0              27     -0.406825  2 O  pz         
+    52      2.589018  4 C  s                 66     -1.210752  5 C  s          
+    24     -1.056101  2 O  s                 38     -1.056101  3 O  s          
+    55      0.825655  4 C  pz                48     -0.580874  4 C  s          
+    20      0.527682  2 O  s                 34      0.527682  3 O  s          
+    58      0.416636  4 C  d  0              27     -0.408029  2 O  pz         
 
- Vector   62  Occ=0.000000D+00  E= 1.835200D+00  Symmetry=b2
-              MO Center= -1.8D-16,  2.4D-13,  1.1D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.835751D+00  Symmetry=b2
+              MO Center=  4.1D-17,  2.4D-13,  1.1D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.565375  2 O  d  0              44     -0.565375  3 O  d  0       
-    68      0.520741  5 C  py                57     -0.461868  4 C  d -1       
-    15      0.288972  1 Na d -1              22      0.274599  2 O  py         
-    36      0.274599  3 O  py                24      0.268305  2 O  s          
-    38     -0.268305  3 O  s                  8      0.265700  1 Na py         
+    30      0.565314  2 O  d  0              44     -0.565314  3 O  d  0       
+    68      0.519980  5 C  py                57     -0.462287  4 C  d -1       
+    15      0.288232  1 Na d -1              22      0.274448  2 O  py         
+    36      0.274448  3 O  py                24      0.273076  2 O  s          
+    38     -0.273076  3 O  s                  8      0.264446  1 Na py         
 
- Vector   63  Occ=0.000000D+00  E= 1.862647D+00  Symmetry=a2
-              MO Center=  9.0D-16,  3.2D-12, -6.5D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.862998D+00  Symmetry=a2
+              MO Center=  8.7D-16,  3.2D-12, -6.4D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.546412  2 O  d  1              45     -0.546412  3 O  d  1       
-    28      0.454759  2 O  d -2              42      0.454759  3 O  d -2       
-    14      0.127543  1 Na d -2              25      0.088901  2 O  px         
-    39     -0.088901  3 O  px                21     -0.056676  2 O  px         
-    35      0.056676  3 O  px                70     -0.028009  5 C  d -2       
+    31      0.546356  2 O  d  1              45     -0.546356  3 O  d  1       
+    28      0.454786  2 O  d -2              42      0.454786  3 O  d -2       
+    14      0.127035  1 Na d -2              25      0.088593  2 O  px         
+    39     -0.088593  3 O  px                21     -0.056571  2 O  px         
+    35      0.056571  3 O  px                70     -0.028033  5 C  d -2       
 
- Vector   64  Occ=0.000000D+00  E= 1.875460D+00  Symmetry=b1
-              MO Center= -8.0D-19, -3.2D-12,  2.4D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.875704D+00  Symmetry=b1
+              MO Center= -3.9D-18, -3.2D-12,  2.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.614154  2 O  d  1              45      0.614154  3 O  d  1       
-    73      0.413895  5 C  d  1              28      0.220238  2 O  d -2       
-    42     -0.220238  3 O  d -2              17      0.209815  1 Na d  1       
-     7     -0.141023  1 Na px                67      0.122147  5 C  px         
-    59      0.111880  4 C  d  1              25      0.106742  2 O  px         
+    31      0.614277  2 O  d  1              45      0.614277  3 O  d  1       
+    73      0.413692  5 C  d  1              28      0.220032  2 O  d -2       
+    42     -0.220032  3 O  d -2              17      0.209134  1 Na d  1       
+     7     -0.140539  1 Na px                67      0.122287  5 C  px         
+    59      0.111506  4 C  d  1              25      0.106145  2 O  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.901605D+00  Symmetry=b2
-              MO Center= -7.7D-16,  3.9D-14,  7.2D-02, r^2= 2.6D+00
+ Vector   65  Occ=0.000000D+00  E= 1.902084D+00  Symmetry=b2
+              MO Center= -7.4D-16,  2.9D-14,  7.4D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.378779  4 C  py                24      3.228640  2 O  s          
-    38     -3.228640  3 O  s                 68     -1.521299  5 C  py         
-    20     -1.142743  2 O  s                 34      1.142743  3 O  s          
-    26      0.737122  2 O  py                40      0.737122  3 O  py         
-    76     -0.525618  6 H  s                 78      0.525618  7 H  s          
+    54      3.380698  4 C  py                24      3.228122  2 O  s          
+    38     -3.228122  3 O  s                 68     -1.523810  5 C  py         
+    20     -1.142539  2 O  s                 34      1.142539  3 O  s          
+    26      0.737351  2 O  py                40      0.737351  3 O  py         
+    76     -0.526164  6 H  s                 78      0.526164  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.943825D+00  Symmetry=a1
-              MO Center=  1.5D-16, -1.1D-13,  3.2D-01, r^2= 2.4D+00
+ Vector   66  Occ=0.000000D+00  E= 1.944674D+00  Symmetry=a1
+              MO Center=  1.4D-16, -1.1D-13,  3.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55     -2.208198  4 C  pz                52      2.090044  4 C  s          
-    24     -1.078506  2 O  s                 38     -1.078506  3 O  s          
-     9     -0.787316  1 Na pz                66      0.772031  5 C  s          
-     6     -0.754137  1 Na s                 26     -0.545615  2 O  py         
-    40      0.545615  3 O  py                30      0.515653  2 O  d  0       
+    55     -2.209786  4 C  pz                52      2.083580  4 C  s          
+    24     -1.075947  2 O  s                 38     -1.075947  3 O  s          
+     9     -0.787974  1 Na pz                66      0.775162  5 C  s          
+     6     -0.753898  1 Na s                 26     -0.544428  2 O  py         
+    40      0.544428  3 O  py                30      0.515740  2 O  d  0       
 
- Vector   67  Occ=0.000000D+00  E= 2.000714D+00  Symmetry=b2
-              MO Center= -5.9D-18, -7.6D-14,  3.0D-01, r^2= 2.2D+00
+ Vector   67  Occ=0.000000D+00  E= 2.001196D+00  Symmetry=b2
+              MO Center=  3.1D-18, -8.4D-14,  3.1D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.297603  4 C  py                24      1.434603  2 O  s          
-    38     -1.434603  3 O  s                 68     -0.902285  5 C  py         
-    27      0.627849  2 O  pz                41     -0.627849  3 O  pz         
-    32      0.465562  2 O  d  2              46     -0.465562  3 O  d  2       
-    57     -0.419443  4 C  d -1              71      0.406375  5 C  d -1       
+    54      2.295001  4 C  py                24      1.433069  2 O  s          
+    38     -1.433069  3 O  s                 68     -0.900406  5 C  py         
+    27      0.627096  2 O  pz                41     -0.627096  3 O  pz         
+    32      0.464961  2 O  d  2              46     -0.464961  3 O  d  2       
+    57     -0.419534  4 C  d -1              71      0.408022  5 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.075501D+00  Symmetry=a1
-              MO Center=  8.2D-17, -8.7D-14,  1.2D+00, r^2= 2.1D+00
+ Vector   68  Occ=0.000000D+00  E= 2.076178D+00  Symmetry=a1
+              MO Center=  6.3D-17, -8.7D-14,  1.2D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.460809  5 C  s                 55     -0.974035  4 C  pz         
-    74     -0.745626  5 C  d  2              24     -0.588773  2 O  s          
-    38     -0.588773  3 O  s                 62     -0.452581  5 C  s          
-    60     -0.413839  4 C  d  2              75     -0.391993  6 H  s          
-    77     -0.391993  7 H  s                 69     -0.363737  5 C  pz         
+    66      1.463945  5 C  s                 55     -0.976613  4 C  pz         
+    74     -0.743921  5 C  d  2              24     -0.589868  2 O  s          
+    38     -0.589868  3 O  s                 62     -0.453221  5 C  s          
+    60     -0.414468  4 C  d  2              75     -0.391046  6 H  s          
+    77     -0.391046  7 H  s                 69     -0.368559  5 C  pz         
 
- Vector   69  Occ=0.000000D+00  E= 2.092193D+00  Symmetry=b1
-              MO Center=  3.3D-17, -2.2D-14,  8.6D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.092767D+00  Symmetry=b1
+              MO Center=  2.7D-17, -2.2D-14,  8.6D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.701738  5 C  d  1              53     -0.599167  4 C  px         
-    28      0.406199  2 O  d -2              42     -0.406199  3 O  d -2       
-    31     -0.393596  2 O  d  1              45     -0.393596  3 O  d  1       
-    25      0.321991  2 O  px                39      0.321991  3 O  px         
-    67      0.274307  5 C  px                49     -0.240562  4 C  px         
+    73      0.701820  5 C  d  1              53     -0.599646  4 C  px         
+    28      0.406447  2 O  d -2              42     -0.406447  3 O  d -2       
+    31     -0.393291  2 O  d  1              45     -0.393291  3 O  d  1       
+    25      0.322343  2 O  px                39      0.322343  3 O  px         
+    67      0.274409  5 C  px                49     -0.240545  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.121452D+00  Symmetry=b2
-              MO Center= -5.1D-17,  3.3D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.121221D+00  Symmetry=b2
+              MO Center= -3.7D-17,  2.6D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.042518  4 C  py                24      1.539618  2 O  s          
-    38     -1.539618  3 O  s                 68     -1.292486  5 C  py         
-    71     -0.766572  5 C  d -1              75     -0.638401  6 H  s          
-    77      0.638401  7 H  s                 20     -0.502741  2 O  s          
-    34      0.502741  3 O  s                 27      0.464522  2 O  pz         
+    54      2.047682  4 C  py                24      1.542251  2 O  s          
+    38     -1.542251  3 O  s                 68     -1.297589  5 C  py         
+    71     -0.766087  5 C  d -1              75     -0.638332  6 H  s          
+    77      0.638332  7 H  s                 20     -0.502613  2 O  s          
+    34      0.502613  3 O  s                 27      0.465599  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.189519D+00  Symmetry=a1
-              MO Center=  9.1D-17, -6.0D-14,  1.3D+00, r^2= 2.0D+00
+ Vector   71  Occ=0.000000D+00  E= 2.190436D+00  Symmetry=a1
+              MO Center=  8.1D-17, -5.2D-14,  1.3D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.386215  4 C  pz                69      0.818392  5 C  pz         
-    66     -0.759378  5 C  s                 74     -0.631896  5 C  d  2       
-    72     -0.573036  5 C  d  0              24      0.549090  2 O  s          
-    38      0.549090  3 O  s                 60      0.472402  4 C  d  2       
-    75     -0.340203  6 H  s                 77     -0.340203  7 H  s          
+    55      1.378606  4 C  pz                69      0.814206  5 C  pz         
+    66     -0.753444  5 C  s                 74     -0.633727  5 C  d  2       
+    72     -0.573215  5 C  d  0              24      0.547258  2 O  s          
+    38      0.547258  3 O  s                 60      0.470903  4 C  d  2       
+    75     -0.341662  6 H  s                 77     -0.341662  7 H  s          
 
- Vector   72  Occ=0.000000D+00  E= 2.471320D+00  Symmetry=a1
-              MO Center=  3.2D-16,  4.6D-16,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.471842D+00  Symmetry=a1
+              MO Center=  3.1D-16, -1.5D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.005195  5 C  s                 52     -2.462106  4 C  s          
-    55     -2.151940  4 C  pz                69     -1.421426  5 C  pz         
-    72      0.860813  5 C  d  0              60      0.619868  4 C  d  2       
-    58     -0.500584  4 C  d  0              48      0.442012  4 C  s          
-    51     -0.374520  4 C  pz                65     -0.326105  5 C  pz         
+    66      3.008171  5 C  s                 52     -2.463451  4 C  s          
+    55     -2.154218  4 C  pz                69     -1.422230  5 C  pz         
+    72      0.860392  5 C  d  0              60      0.620059  4 C  d  2       
+    58     -0.500892  4 C  d  0              48      0.442107  4 C  s          
+    51     -0.374360  4 C  pz                65     -0.326644  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.505706D+00  Symmetry=b1
-              MO Center= -2.1D-16, -3.5D-14,  4.9D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.506275D+00  Symmetry=b1
+              MO Center= -2.3D-16, -3.8D-14,  4.9D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.888307  4 C  d  1              28     -0.592918  2 O  d -2       
-    42      0.592918  3 O  d -2              73      0.441780  5 C  d  1       
-    25     -0.293807  2 O  px                39     -0.293807  3 O  px         
-    53      0.218124  4 C  px                49      0.195289  4 C  px         
-    17     -0.074676  1 Na d  1               7      0.066280  1 Na px         
+    59      0.888491  4 C  d  1              28     -0.592757  2 O  d -2       
+    42      0.592757  3 O  d -2              73      0.441920  5 C  d  1       
+    25     -0.293685  2 O  px                39     -0.293685  3 O  px         
+    53      0.218250  4 C  px                49      0.195106  4 C  px         
+    17     -0.074521  1 Na d  1               7      0.066097  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.668062D+00  Symmetry=a2
-              MO Center=  9.8D-17, -1.7D-15,  3.0D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.668592D+00  Symmetry=a2
+              MO Center=  7.9D-17,  6.7D-17,  3.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.038426  4 C  d -2              28      0.548525  2 O  d -2       
-    42      0.548525  3 O  d -2              31     -0.426420  2 O  d  1       
-    45      0.426420  3 O  d  1              25      0.253555  2 O  px         
-    39     -0.253555  3 O  px                70     -0.109662  5 C  d -2       
+    56      1.038509  4 C  d -2              28      0.548506  2 O  d -2       
+    42      0.548506  3 O  d -2              31     -0.426351  2 O  d  1       
+    45      0.426351  3 O  d  1              25      0.253569  2 O  px         
+    39     -0.253569  3 O  px                70     -0.109695  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.814683D+00  Symmetry=b2
-              MO Center= -6.0D-18,  5.2D-14,  5.4D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.815019D+00  Symmetry=b2
+              MO Center= -1.1D-17,  4.6D-14,  5.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.256746  2 O  s                 38     -2.256746  3 O  s          
-    54      2.089253  4 C  py                27      0.915130  2 O  pz         
-    41     -0.915130  3 O  pz                50      0.844526  4 C  py         
-    20     -0.831513  2 O  s                 34      0.831513  3 O  s          
-    26      0.803476  2 O  py                40      0.803476  3 O  py         
+    24      2.257195  2 O  s                 38     -2.257195  3 O  s          
+    54      2.089961  4 C  py                27      0.915016  2 O  pz         
+    41     -0.915016  3 O  pz                50      0.843823  4 C  py         
+    20     -0.831798  2 O  s                 34      0.831798  3 O  s          
+    26      0.803170  2 O  py                40      0.803170  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.943590D+00  Symmetry=a1
-              MO Center= -4.1D-18, -4.8D-13,  1.5D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.944100D+00  Symmetry=a1
+              MO Center= -5.0D-18, -5.1D-13,  1.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.655124  4 C  s                 24      2.505652  2 O  s          
-    38      2.505652  3 O  s                 55      1.792821  4 C  pz         
-    26      1.448518  2 O  py                40     -1.448518  3 O  py         
-    48     -1.374718  4 C  s                 32     -0.720068  2 O  d  2       
-    46     -0.720068  3 O  d  2              20     -0.705973  2 O  s          
+    52     -2.654460  4 C  s                 24      2.506615  2 O  s          
+    38      2.506615  3 O  s                 55      1.791383  4 C  pz         
+    26      1.448700  2 O  py                40     -1.448700  3 O  py         
+    48     -1.375662  4 C  s                 32     -0.720107  2 O  d  2       
+    46     -0.720107  3 O  d  2              20     -0.706372  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.005390D+00  Symmetry=b2
-              MO Center=  6.1D-17,  3.6D-13,  4.6D-01, r^2= 2.2D+00
+ Vector   77  Occ=0.000000D+00  E= 3.005429D+00  Symmetry=b2
+              MO Center=  6.0D-17,  3.8D-13,  4.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.942650  2 O  s                 38     -1.942650  3 O  s          
-    54      1.581673  4 C  py                50      1.155233  4 C  py         
-    57     -1.153982  4 C  d -1              26      0.937828  2 O  py         
-    40      0.937828  3 O  py                32     -0.619057  2 O  d  2       
-    46      0.619057  3 O  d  2              68     -0.590749  5 C  py         
+    24      1.942029  2 O  s                 38     -1.942029  3 O  s          
+    54      1.579656  4 C  py                50      1.155738  4 C  py         
+    57     -1.153849  4 C  d -1              26      0.937770  2 O  py         
+    40      0.937770  3 O  py                32     -0.619318  2 O  d  2       
+    46      0.619318  3 O  d  2              68     -0.589705  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.113681D+00  Symmetry=a1
-              MO Center= -3.0D-17,  4.2D-14,  3.5D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.114326D+00  Symmetry=a1
+              MO Center= -3.0D-17,  4.9D-14,  3.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.138623  4 C  s                 58     -0.989532  4 C  d  0       
-    60     -0.921044  4 C  d  2              24     -0.807425  2 O  s          
-    38     -0.807425  3 O  s                 29     -0.748612  2 O  d -1       
-    43      0.748612  3 O  d -1              27     -0.632995  2 O  pz         
-    41     -0.632995  3 O  pz                48      0.634112  4 C  s          
+    52      1.136595  4 C  s                 58     -0.990040  4 C  d  0       
+    60     -0.920816  4 C  d  2              24     -0.805311  2 O  s          
+    38     -0.805311  3 O  s                 29     -0.748314  2 O  d -1       
+    43      0.748314  3 O  d -1              27     -0.632931  2 O  pz         
+    41     -0.632931  3 O  pz                48      0.632634  4 C  s          
 
 
    alpha - beta orbital overlaps 
@@ -8524,12 +8617,12 @@ task dft optimize
 
    alpha     31     32     33     34     35     36     37     38     39     40
     beta     31     32     33     34     35     36     37     38     41     39
- overlap   0.997  0.993  0.994  1.000  1.000  1.000  1.000  1.000  0.962  1.000
+ overlap   0.997  0.993  0.994  1.000  1.000  1.000  1.000  1.000  0.963  1.000
 
 
    alpha     41     42     43     44     45     46     47     48     49     50
     beta     40     42     43     44     45     46     47     48     49     50
- overlap   0.938  0.937  1.000  0.965  0.998  1.000  0.990  0.972  1.000  0.978
+ overlap   0.941  0.940  1.000  0.965  0.998  1.000  0.990  0.971  1.000  0.978
 
 
    alpha     51     52     53     54     55     56     57     58     59     60
@@ -8554,13 +8647,13 @@ task dft optimize
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.19517848
+ x =   0.00000000 y =   0.00000000 z =  -0.19524142
 
  moments of inertia (a.u.)
  ------------------
-         701.331976252377           0.000000000000           0.000000000000
-           0.000000000000         551.514652123137           0.000000000000
-           0.000000000000           0.000000000000         149.817324129241
+         702.048095798855           0.000000000000           0.000000000000
+           0.000000000000         552.210562911045           0.000000000000
+           0.000000000000           0.000000000000         149.837532887810
 
      Multipole analysis of the density
      ---------------------------------
@@ -8570,19 +8663,34 @@ task dft optimize
      0   0 0 0     -0.000000    -21.000000    -20.000000     41.000000
 
      1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0     -0.000000     -0.000000      0.000000      0.000000
-     1   0 0 1     -2.360179     -2.261987      1.074582     -1.172774
+     1   0 1 0     -0.000000      0.000000     -0.000000      0.000000
+     1   0 0 1     -2.364699     -2.264948      1.074816     -1.174567
 
-     2   2 0 0    -20.400740    -11.232229     -9.168510      0.000000
+     2   2 0 0    -20.398714    -11.231350     -9.167364      0.000000
      2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     2   1 0 1     -0.000000      0.000000     -0.000000      0.000000
-     2   0 2 0    -26.383815    -52.755517    -51.621382     77.993085
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -5.334932   -156.979000   -143.391590    295.035657
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0    -26.393861    -52.767408    -51.635497     78.009044
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -5.352584   -157.159531   -143.555646    295.362594
+
+
+------------------------------------------------------------
+EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:        2         1         0         1         1
+   data(b): 1.05e+06  5.24e+05  0.00e+00  5.24e+05
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used      31 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-5.5D-04 hess= 9.9D-05 energy=   -390.212977 mode=downhill
- new step= 2.78                   predicted energy=   -390.213289
+     step= 1.00 grad=-5.6D-04 hess= 1.0D-04 energy=   -390.213097 mode=downhill
+ new step= 2.70                   predicted energy=   -390.213400
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -8604,13 +8712,13 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 na                  11.0000     0.00000000     0.00000000    -1.96919018
-    2 o                    8.0000     0.00000000    -1.12727700    -0.02467755
-    3 o                    8.0000     0.00000000     1.12727700    -0.02467755
-    4 c                    6.0000     0.00000000     0.00000000     0.58590461
-    5 c                    6.0000     0.00000000     0.00000000     2.06597892
-    6 h                    1.0000     0.00000000    -0.92588664     2.63355211
-    7 h                    1.0000     0.00000000     0.92588664     2.63355211
+    1 na                  11.0000     0.00000000     0.00000000    -1.97397474
+    2 o                    8.0000     0.00000000    -1.12622512    -0.02404143
+    3 o                    8.0000     0.00000000     1.12622512    -0.02404143
+    4 c                    6.0000     0.00000000     0.00000000     0.58639604
+    5 c                    6.0000     0.00000000     0.00000000     2.06732279
+    6 h                    1.0000     0.00000000    -0.92642916     2.63439062
+    7 h                    1.0000     0.00000000     0.92642916     2.63439062
 
       Atomic Mass 
       ----------- 
@@ -8621,13 +8729,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)     169.8034196307
+ Effective nuclear repulsion energy (a.u.)     169.7168656599
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -1.6582861948
+     0.0000000000     0.0000000000    -1.7145309436
 
       Symmetry information
       --------------------
@@ -8680,33 +8788,18 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 11.000  1.755
-    2  8.000  1.720
-    3  8.000  1.720
-    4  6.000  2.000
-    5  6.000  2.000
-    6  1.000  1.300
-    7  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -3.72122986     1.755
-     2    0.00000000   -2.13024465   -0.04663380     1.720
-     3    0.00000000    2.13024465   -0.04663380     1.720
-     4    0.00000000    0.00000000    1.10719918     2.000
-     5    0.00000000    0.00000000    3.90413406     2.000
-     6    0.00000000   -1.74967205    4.97669186     1.300
-     7    0.00000000    1.74967205    4.97669186     1.300
+     1    0.00000000    0.00000000   -3.73027137     1.755
+     2    0.00000000   -2.12825688   -0.04543171     1.720
+     3    0.00000000    2.12825688   -0.04543171     1.720
+     4    0.00000000    0.00000000    1.10812783     2.000
+     5    0.00000000    0.00000000    3.90667360     2.000
+     6    0.00000000   -1.75069727    4.97827642     1.300
+     7    0.00000000    1.75069727    4.97827642     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -8719,9 +8812,24 @@ task dft optimize
     6 (     16,     0 )       0
     7 (     16,     0 )       0
  number of -cosmo- surface points =      116
- molecular surface =    107.752 angstrom**2
- molecular volume  =     63.990 angstrom**3
+ molecular surface =    107.859 angstrom**2
+ molecular volume  =     64.055 angstrom**3
  G(cav/disp)       =      1.399 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 11.000  1.755
+    2  8.000  1.720
+    3  8.000  1.720
+    4  6.000  2.000
+    5  6.000  2.000
+    6  1.000  1.300
+    7  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -8738,7 +8846,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -8781,7 +8889,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -8833,158 +8941,170 @@ task dft optimize
     26 b1         27 a1         28 a1         29 b2         30 b1      
     31 b2      
 
-   Time after variat. SCF:     53.0
-   Time prior to 1st pass:     53.0
+   Time after variat. SCF:     18.3
+   Time prior to 1st pass:     18.3
+
+ Integral file          = ./cosmo_h2cco2na_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     15        Max. records in file   = 120109
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.206D+05 #integrals = 1.261D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     3  moved=     6  time=   0.0
+
 
  Grid_pts file          = ./cosmo_h2cco2na_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   = 506625431
+ Max. records in memory =     12        Max. recs in file   =    640537
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -390.1658741431 -5.60D+02  1.80D-03  2.72D-03    53.8
-                                                     1.80D-03  2.64D-03
- d= 0,ls=0.0,diis     2   -390.1685855751 -2.71D-03  4.78D-04  1.38D-03    54.6
-                                                     4.59D-04  1.31D-03
- d= 0,ls=0.0,diis     3   -390.1690980450 -5.12D-04  1.39D-04  2.27D-04    55.3
-                                                     1.36D-04  2.26D-04
- d= 0,ls=0.0,diis     4   -390.1691682840 -7.02D-05  5.06D-05  5.50D-05    56.1
-                                                     4.86D-05  5.31D-05
- d= 0,ls=0.0,diis     5   -390.1691886454 -2.04D-05  1.24D-05  1.81D-06    56.8
-                                                     1.19D-05  1.67D-06
- d= 0,ls=0.0,diis     6   -390.1691895202 -8.75D-07  2.33D-06  2.38D-08    57.5
-                                                     2.07D-06  1.57D-08
+ d= 0,ls=0.0,diis     1   -390.1658407519 -5.60D+02  1.77D-03  2.63D-03    18.9
+                                                     1.77D-03  2.56D-03
+ d= 0,ls=0.0,diis     2   -390.1684980760 -2.66D-03  4.69D-04  1.35D-03    19.1
+                                                     4.51D-04  1.29D-03
+ d= 0,ls=0.0,diis     3   -390.1689876850 -4.90D-04  1.40D-04  2.39D-04    19.3
+                                                     1.37D-04  2.38D-04
+ d= 0,ls=0.0,diis     4   -390.1690615046 -7.38D-05  5.06D-05  5.50D-05    19.5
+                                                     4.88D-05  5.32D-05
+ d= 0,ls=0.0,diis     5   -390.1690820493 -2.05D-05  1.24D-05  1.73D-06    19.7
+                                                     1.18D-05  1.57D-06
+ d= 0,ls=0.0,diis     6   -390.1690828892 -8.40D-07  2.23D-06  2.07D-08    20.0
+                                                     2.04D-06  1.48D-08
  Alternative 1
- -atmefc- energy =       0.354304063762
- -elcefc- energy =      -0.435371384756
- -efcefc- energy =       0.040533660497
+ -atmefc- energy =       0.340225772290
+ -elcefc- energy =      -0.421812177593
+ -efcefc- energy =       0.040793202651
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.040533660497
- -allefc- energy =      -0.081067320994     -0.081067320994
- -ecos  - energy =       0.394837724259
+ -solnrg- energy =      -0.040793202651
+ -allefc- energy =      -0.081586405303     -0.081586405303
+ -ecos  - energy =       0.381018974942
  Alternative 2
- -atmefc- energy =       0.354304063762
- -elcefc- energy =      -0.435371384756
- -allefc- energy =      -0.081067320994
- -solnrg- energy =      -0.040533660497
- -ecos  - energy =       0.394837724259
+ -atmefc- energy =       0.340225772290
+ -elcefc- energy =      -0.421812177593
+ -allefc- energy =      -0.081586405303
+ -solnrg- energy =      -0.040793202651
+ -ecos  - energy =       0.381018974942
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -390.2097231929 -4.05D-02  1.59D-03  2.53D-03    58.4
-                                                     1.59D-03  2.48D-03
+ d= 0,ls=0.0,diis     1   -390.2098761037 -4.08D-02  1.57D-03  2.49D-03    20.2
+                                                     1.57D-03  2.44D-03
  Alternative 1
- -atmefc- energy =       0.383477924802
- -elcefc- energy =      -0.478811814298
- -efcefc- energy =       0.047666944748
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.047666944748
- -allefc- energy =      -0.095333889497     -0.095333889497
- -ecos  - energy =       0.431144869550
+ -atmefc- energy =       0.365003406074
+ -elcefc- energy =      -0.460659419382
+ -efcefc- energy =       0.047828006654
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.047828006654
+ -allefc- energy =      -0.095656013308     -0.095656013308
+ -ecos  - energy =       0.412831412728
  Alternative 2
- -atmefc- energy =       0.383477924802
- -elcefc- energy =      -0.478811814298
- -allefc- energy =      -0.095333889497
- -solnrg- energy =      -0.047666944748
- -ecos  - energy =       0.431144869550
- d= 0,ls=0.0,diis     2   -390.2129705995 -3.25D-03  3.66D-04  8.12D-04    59.3
-                                                     3.49D-04  7.83D-04
+ -atmefc- energy =       0.365003406074
+ -elcefc- energy =      -0.460659419382
+ -allefc- energy =      -0.095656013308
+ -solnrg- energy =      -0.047828006654
+ -ecos  - energy =       0.412831412728
+ d= 0,ls=0.0,diis     2   -390.2130804790 -3.20D-03  3.66D-04  8.31D-04    20.5
+                                                     3.49D-04  8.02D-04
  Alternative 1
- -atmefc- energy =       0.371387360579
- -elcefc- energy =      -0.465613720476
- -efcefc- energy =       0.047113179949
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.047113179949
- -allefc- energy =      -0.094226359897     -0.094226359897
- -ecos  - energy =       0.418500540527
+ -atmefc- energy =       0.353641099158
+ -elcefc- energy =      -0.448205367792
+ -efcefc- energy =       0.047282134317
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.047282134317
+ -allefc- energy =      -0.094564268634     -0.094564268634
+ -ecos  - energy =       0.400923233475
  Alternative 2
- -atmefc- energy =       0.371387360579
- -elcefc- energy =      -0.465613720476
- -allefc- energy =      -0.094226359897
- -solnrg- energy =      -0.047113179949
- -ecos  - energy =       0.418500540527
- d= 0,ls=0.0,diis     3   -390.2131892371 -2.19D-04  1.43D-04  3.21D-04    60.2
-                                                     1.38D-04  3.14D-04
+ -atmefc- energy =       0.353641099158
+ -elcefc- energy =      -0.448205367792
+ -allefc- energy =      -0.094564268634
+ -solnrg- energy =      -0.047282134317
+ -ecos  - energy =       0.400923233475
+ d= 0,ls=0.0,diis     3   -390.2132957155 -2.15D-04  1.43D-04  3.39D-04    20.7
+                                                     1.40D-04  3.34D-04
  Alternative 1
- -atmefc- energy =       0.374014344566
- -elcefc- energy =      -0.468863777514
- -efcefc- energy =       0.047424716474
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.047424716474
- -allefc- energy =      -0.094849432947     -0.094849432947
- -ecos  - energy =       0.421439061040
+ -atmefc- energy =       0.355918131479
+ -elcefc- energy =      -0.451109311780
+ -efcefc- energy =       0.047595590151
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.047595590151
+ -allefc- energy =      -0.095191180301     -0.095191180301
+ -ecos  - energy =       0.403513721630
  Alternative 2
- -atmefc- energy =       0.374014344566
- -elcefc- energy =      -0.468863777514
- -allefc- energy =      -0.094849432947
- -solnrg- energy =      -0.047424716474
- -ecos  - energy =       0.421439061040
- d= 0,ls=0.0,diis     4   -390.2132955259 -1.06D-04  4.51D-05  4.18D-05    61.1
-                                                     4.51D-05  4.15D-05
+ -atmefc- energy =       0.355918131479
+ -elcefc- energy =      -0.451109311780
+ -allefc- energy =      -0.095191180301
+ -solnrg- energy =      -0.047595590151
+ -ecos  - energy =       0.403513721630
+ d= 0,ls=0.0,diis     4   -390.2134089207 -1.13D-04  4.49D-05  4.06D-05    20.9
+                                                     4.46D-05  4.00D-05
  Alternative 1
- -atmefc- energy =       0.374634389581
- -elcefc- energy =      -0.469626060945
- -efcefc- energy =       0.047495835682
+ -atmefc- energy =       0.356484822100
+ -elcefc- energy =      -0.451814398968
+ -efcefc- energy =       0.047664788434
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.047495835682
- -allefc- energy =      -0.094991671364     -0.094991671364
- -ecos  - energy =       0.422130225263
+ -solnrg- energy =      -0.047664788434
+ -allefc- energy =      -0.095329576868     -0.095329576868
+ -ecos  - energy =       0.404149610534
  Alternative 2
- -atmefc- energy =       0.374634389581
- -elcefc- energy =      -0.469626060945
- -allefc- energy =      -0.094991671364
- -solnrg- energy =      -0.047495835682
- -ecos  - energy =       0.422130225263
- d= 0,ls=0.0,diis     5   -390.2133122212 -1.67D-05  1.00D-05  1.19D-06    62.0
-                                                     8.80D-06  9.92D-07
+ -atmefc- energy =       0.356484822100
+ -elcefc- energy =      -0.451814398968
+ -allefc- energy =      -0.095329576868
+ -solnrg- energy =      -0.047664788434
+ -ecos  - energy =       0.404149610534
+ d= 0,ls=0.0,diis     5   -390.2134252346 -1.63D-05  1.00D-05  1.12D-06    21.2
+                                                     8.78D-06  9.36D-07
  Alternative 1
- -atmefc- energy =       0.374160932441
- -elcefc- energy =      -0.469173352977
- -efcefc- energy =       0.047506210268
+ -atmefc- energy =       0.356035221034
+ -elcefc- energy =      -0.451386106266
+ -efcefc- energy =       0.047675442616
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.047506210268
- -allefc- energy =      -0.095012420536     -0.095012420536
- -ecos  - energy =       0.421667142709
+ -solnrg- energy =      -0.047675442616
+ -allefc- energy =      -0.095350885232     -0.095350885232
+ -ecos  - energy =       0.403710663650
  Alternative 2
- -atmefc- energy =       0.374160932441
- -elcefc- energy =      -0.469173352977
- -allefc- energy =      -0.095012420536
- -solnrg- energy =      -0.047506210268
- -ecos  - energy =       0.421667142709
- d= 0,ls=0.0,diis     6   -390.2133127686 -5.47D-07  1.61D-06  1.92D-08    63.0
-                                                     1.62D-06  1.84D-08
+ -atmefc- energy =       0.356035221034
+ -elcefc- energy =      -0.451386106266
+ -allefc- energy =      -0.095350885232
+ -solnrg- energy =      -0.047675442616
+ -ecos  - energy =       0.403710663650
+ d= 0,ls=0.0,diis     6   -390.2134257576 -5.23D-07  1.46D-06  1.73D-08    21.4
+                                                     1.60D-06  1.81D-08
 
 
-         Total DFT energy =     -390.213312768588
-      One electron energy =     -879.123705292574
-           Coulomb energy =      362.016071952263
-    Exchange-Corr. energy =      -43.330766201707
- Nuclear repulsion energy =      169.803419630720
+         Total DFT energy =     -390.213425757644
+      One electron energy =     -878.928110157881
+           Coulomb energy =      361.925257330474
+    Exchange-Corr. energy =      -43.331149253828
+ Nuclear repulsion energy =      169.716865659940
 
-             COSMO energy =        0.421667142709
+             COSMO energy =        0.403710663650
 
- Numeric. integr. density =       40.999998527295
+ Numeric. integr. density =       40.999998684470
 
-     Total iterative time =      9.9s
+     Total iterative time =      3.1s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -390.169189520195
-                 sol phase energy =      -390.213312768588
- (electrostatic) solvation energy =         0.044123248393 (   27.69 kcal/mol)
+                 gas phase energy =      -390.169082889170
+                 sol phase energy =      -390.213425757644
+ (electrostatic) solvation energy =         0.044342868474 (   27.83 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -9000,1484 +9120,1483 @@ task dft optimize
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.844100D+01  Symmetry=a1
-              MO Center= -1.3D-23,  2.1D-22, -2.0D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.844127D+01  Symmetry=a1
+              MO Center= -1.4D-23, -1.9D-22, -2.0D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997729  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909638D+01  Symmetry=b2
-              MO Center= -8.2D-19,  3.0D-10, -2.5D-02, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909571D+01  Symmetry=b2
+              MO Center=  2.8D-17, -2.4D-10, -2.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703708  2 O  s                 33     -0.703708  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909631D+01  Symmetry=a1
-              MO Center=  5.6D-22, -3.0D-10, -2.5D-02, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909564D+01  Symmetry=a1
+              MO Center= -1.3D-20,  2.4D-10, -2.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703674  2 O  s                 33      0.703674  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027993D+01  Symmetry=a1
-              MO Center=  6.8D-20, -1.5D-17,  5.9D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027932D+01  Symmetry=a1
+              MO Center=  1.6D-20, -1.3D-17,  5.9D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995143  4 C  s                 48      0.036452  4 C  s          
+    47      0.995143  4 C  s                 48      0.036463  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.019725D+01  Symmetry=a1
-              MO Center=  4.3D-21,  1.3D-18,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.019685D+01  Symmetry=a1
+              MO Center=  4.2D-21, -4.9D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.994989  5 C  s                 62      0.035432  5 C  s          
+    61      0.994990  5 C  s                 62      0.035429  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.179597D+00  Symmetry=a1
-              MO Center= -3.5D-17, -2.5D-18, -2.0D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.179755D+00  Symmetry=a1
+              MO Center=  9.8D-18,  3.7D-18, -2.0D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026706  1 Na s                  1     -0.246118  1 Na s          
+     2      1.026715  1 Na s                  1     -0.246119  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.113115D+00  Symmetry=a1
-              MO Center=  2.8D-15,  1.4D-15, -1.9D+00, r^2= 3.6D-01
+ Vector    7  Occ=1.000000D+00  E=-1.113209D+00  Symmetry=a1
+              MO Center= -7.1D-16, -6.4D-16, -1.9D+00, r^2= 3.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.979314  1 Na pz                24      0.047554  2 O  s          
-    38      0.047554  3 O  s                 20      0.042658  2 O  s          
-    34      0.042658  3 O  s                 48      0.034014  4 C  s          
+     5      0.979828  1 Na pz                24      0.046889  2 O  s          
+    38      0.046889  3 O  s                 20      0.041937  2 O  s          
+    34      0.041937  3 O  s                 48      0.033436  4 C  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.112380D+00  Symmetry=b1
-              MO Center= -2.5D-15,  1.3D-17, -2.0D+00, r^2= 2.4D-01
+ Vector    8  Occ=1.000000D+00  E=-1.112519D+00  Symmetry=b1
+              MO Center=  6.7D-16,  3.3D-17, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.995979  1 Na px         
+     3      0.995989  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.111394D+00  Symmetry=b2
-              MO Center=  5.8D-18, -8.0D-16, -2.0D+00, r^2= 2.4D-01
+ Vector    9  Occ=1.000000D+00  E=-1.111536D+00  Symmetry=b2
+              MO Center= -8.6D-29,  7.0D-16, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.994572  1 Na py         
+     4      0.994629  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.023959D+00  Symmetry=a1
-              MO Center= -2.2D-17,  5.1D-15,  1.1D-01, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.023829D+00  Symmetry=a1
+              MO Center=  1.7D-17,  6.3D-15,  1.1D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.279854  2 O  s                 34      0.279854  3 O  s          
-    24      0.273634  2 O  s                 38      0.273634  3 O  s          
-    48      0.254278  4 C  s                  5     -0.178230  1 Na pz         
-    47     -0.132167  4 C  s                 19     -0.129331  2 O  s          
-    33     -0.129331  3 O  s                 22      0.097927  2 O  py         
+    20      0.279962  2 O  s                 34      0.279962  3 O  s          
+    24      0.273760  2 O  s                 38      0.273760  3 O  s          
+    48      0.254567  4 C  s                  5     -0.175507  1 Na pz         
+    47     -0.132275  4 C  s                 19     -0.129401  2 O  s          
+    33     -0.129401  3 O  s                 22      0.098082  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.334192D-01  Symmetry=b2
-              MO Center=  7.7D-17, -6.7D-15,  1.3D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.330574D-01  Symmetry=b2
+              MO Center= -3.0D-16, -7.1D-15,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.338870  2 O  s                 38     -0.338870  3 O  s          
-    20      0.332015  2 O  s                 34     -0.332015  3 O  s          
-    50     -0.253626  4 C  py                19     -0.152031  2 O  s          
-    33      0.152031  3 O  s                 22      0.075377  2 O  py         
-    36      0.075377  3 O  py                23      0.050536  2 O  pz         
+    24      0.338607  2 O  s                 38     -0.338607  3 O  s          
+    20      0.331996  2 O  s                 34     -0.331996  3 O  s          
+    50     -0.254072  4 C  py                19     -0.152030  2 O  s          
+    33      0.152030  3 O  s                 22      0.075410  2 O  py         
+    36      0.075410  3 O  py                23      0.050651  2 O  pz         
 
- Vector   12  Occ=1.000000D+00  E=-7.151987D-01  Symmetry=a1
-              MO Center=  3.8D-16,  6.0D-16,  1.8D+00, r^2= 1.3D+00
+ Vector   12  Occ=1.000000D+00  E=-7.145438D-01  Symmetry=a1
+              MO Center= -9.9D-17,  1.3D-15,  1.8D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.377909  5 C  s                 66      0.375019  5 C  s          
-    51      0.209074  4 C  pz                61     -0.191994  5 C  s          
-    48      0.121938  4 C  s                 75      0.121378  6 H  s          
-    77      0.121378  7 H  s                 24     -0.113227  2 O  s          
-    38     -0.113227  3 O  s                 20     -0.094517  2 O  s          
+    62      0.378102  5 C  s                 66      0.375148  5 C  s          
+    51      0.208749  4 C  pz                61     -0.192057  5 C  s          
+    48      0.121654  4 C  s                 75      0.121576  6 H  s          
+    77      0.121576  7 H  s                 24     -0.112689  2 O  s          
+    38     -0.112689  3 O  s                 20     -0.094168  2 O  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.142401D-01  Symmetry=a1
-              MO Center= -7.4D-17,  6.5D-15,  1.2D+00, r^2= 2.7D+00
+ Vector   13  Occ=1.000000D+00  E=-5.137091D-01  Symmetry=a1
+              MO Center= -6.6D-17,  4.0D-15,  1.2D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65      0.312452  5 C  pz                48     -0.271076  4 C  s          
-    52     -0.244802  4 C  s                 24      0.219951  2 O  s          
-    38      0.219951  3 O  s                 20      0.143351  2 O  s          
-    34      0.143351  3 O  s                 66      0.133550  5 C  s          
-    75      0.133263  6 H  s                 77      0.133263  7 H  s          
+    65      0.312272  5 C  pz                48     -0.271271  4 C  s          
+    52     -0.242704  4 C  s                 24      0.219851  2 O  s          
+    38      0.219851  3 O  s                 20      0.143343  2 O  s          
+    34      0.143343  3 O  s                 75      0.132966  6 H  s          
+    77      0.132966  7 H  s                 66      0.131952  5 C  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.436649D-01  Symmetry=b2
-              MO Center= -3.5D-17,  9.0D-15,  1.4D+00, r^2= 2.7D+00
+ Vector   14  Occ=1.000000D+00  E=-4.432202D-01  Symmetry=b2
+              MO Center= -3.8D-16, -9.3D-15,  1.4D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.371547  5 C  py                50      0.221331  4 C  py         
-    75     -0.178792  6 H  s                 77      0.178792  7 H  s          
-    68      0.172802  5 C  py                23     -0.169189  2 O  pz         
-    37      0.169189  3 O  pz                24      0.163255  2 O  s          
-    38     -0.163255  3 O  s                 22     -0.125617  2 O  py         
+    64      0.371490  5 C  py                50      0.221194  4 C  py         
+    75     -0.178916  6 H  s                 77      0.178916  7 H  s          
+    68      0.172437  5 C  py                23     -0.169198  2 O  pz         
+    37      0.169198  3 O  pz                24      0.162904  2 O  s          
+    38     -0.162904  3 O  s                 22     -0.125695  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.367164D-01  Symmetry=a1
-              MO Center= -7.2D-16, -9.4D-15,  5.0D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.362904D-01  Symmetry=a1
+              MO Center= -2.3D-16,  7.7D-15,  5.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.342474  4 C  pz                22     -0.304190  2 O  py         
-    36      0.304190  3 O  py                65     -0.234219  5 C  pz         
-    24      0.205337  2 O  s                 38      0.205337  3 O  s          
-    26     -0.177139  2 O  py                40      0.177139  3 O  py         
-    69     -0.126068  5 C  pz                20      0.113659  2 O  s          
+    51      0.342424  4 C  pz                22     -0.304355  2 O  py         
+    36      0.304355  3 O  py                65     -0.233978  5 C  pz         
+    24      0.205269  2 O  s                 38      0.205269  3 O  s          
+    26     -0.177326  2 O  py                40      0.177326  3 O  py         
+    69     -0.126717  5 C  pz                20      0.113616  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-4.062149D-01  Symmetry=b1
-              MO Center= -3.4D-18,  7.8D-15,  4.0D-01, r^2= 1.7D+00
+ Vector   16  Occ=1.000000D+00  E=-4.056401D-01  Symmetry=b1
+              MO Center=  1.0D-17,  2.6D-15,  4.0D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.365462  4 C  px                21      0.303882  2 O  px         
-    35      0.303882  3 O  px                53      0.189670  4 C  px         
-    25      0.187628  2 O  px                39      0.187628  3 O  px         
-    63      0.170224  5 C  px                67      0.103688  5 C  px         
+    49      0.365511  4 C  px                21      0.304232  2 O  px         
+    35      0.304232  3 O  px                25      0.188181  2 O  px         
+    39      0.188181  3 O  px                53      0.188420  4 C  px         
+    63      0.169828  5 C  px                67      0.103689  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.885992D-01  Symmetry=b2
-              MO Center=  3.3D-16, -9.2D-15,  8.4D-01, r^2= 3.1D+00
+ Vector   17  Occ=1.000000D+00  E=-3.883597D-01  Symmetry=b2
+              MO Center=  6.7D-16,  8.0D-17,  8.4D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.294211  4 C  py                64     -0.277155  5 C  py         
-    22     -0.249801  2 O  py                36     -0.249801  3 O  py         
-    23     -0.192660  2 O  pz                37      0.192660  3 O  pz         
-    75      0.158545  6 H  s                 77     -0.158545  7 H  s          
-    76      0.151425  6 H  s                 78     -0.151425  7 H  s          
+    50      0.294142  4 C  py                64     -0.277156  5 C  py         
+    22     -0.249566  2 O  py                36     -0.249566  3 O  py         
+    23     -0.192843  2 O  pz                37      0.192843  3 O  pz         
+    75      0.158601  6 H  s                 77     -0.158601  7 H  s          
+    76      0.151822  6 H  s                 78     -0.151822  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.677148D-01  Symmetry=a1
-              MO Center=  1.2D-16,  1.6D-14,  2.0D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.672332D-01  Symmetry=a1
+              MO Center= -7.9D-17, -8.8D-17,  2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.403777  2 O  pz                37      0.403777  3 O  pz         
-    27      0.281820  2 O  pz                41      0.281820  3 O  pz         
-    65      0.238544  5 C  pz                66     -0.231935  5 C  s          
-     6     -0.183573  1 Na s                 51     -0.126342  4 C  pz         
-    69      0.110124  5 C  pz                76      0.098267  6 H  s          
+    23      0.403446  2 O  pz                37      0.403446  3 O  pz         
+    27      0.281563  2 O  pz                41      0.281563  3 O  pz         
+    65      0.238876  5 C  pz                66     -0.232249  5 C  s          
+     6     -0.183576  1 Na s                 51     -0.126205  4 C  pz         
+    69      0.111032  5 C  pz                76      0.098324  6 H  s          
 
- Vector   19  Occ=1.000000D+00  E=-2.638995D-01  Symmetry=a2
-              MO Center= -2.9D-15, -2.2D-15, -1.4D-02, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.633521D-01  Symmetry=a2
+              MO Center= -1.4D-16,  3.0D-15, -1.3D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.456735  2 O  px                35     -0.456735  3 O  px         
-    25      0.356515  2 O  px                39     -0.356515  3 O  px         
-    56     -0.040711  4 C  d -2       
+    21      0.456705  2 O  px                35     -0.456705  3 O  px         
+    25      0.356622  2 O  px                39     -0.356622  3 O  px         
+    56     -0.040728  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.437563D-01  Symmetry=b2
-              MO Center=  1.9D-15, -1.4D-14,  7.0D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.430517D-01  Symmetry=b2
+              MO Center= -2.5D-16, -3.3D-15,  7.0D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.333540  2 O  pz                37      0.333540  3 O  pz         
-    22      0.324095  2 O  py                36      0.324095  3 O  py         
-    26      0.261428  2 O  py                40      0.261428  3 O  py         
-    27     -0.226241  2 O  pz                41      0.226241  3 O  pz         
-    54      0.146657  4 C  py                64     -0.072663  5 C  py         
+    23     -0.333391  2 O  pz                37      0.333391  3 O  pz         
+    22      0.324394  2 O  py                36      0.324394  3 O  py         
+    26      0.261522  2 O  py                40      0.261522  3 O  py         
+    27     -0.226173  2 O  pz                41      0.226173  3 O  pz         
+    54      0.146543  4 C  py                64     -0.072341  5 C  py         
 
- Vector   21  Occ=1.000000D+00  E=-2.329986D-01  Symmetry=b1
-              MO Center= -1.4D-16, -5.6D-15,  1.7D+00, r^2= 1.9D+00
+ Vector   21  Occ=1.000000D+00  E=-2.325427D-01  Symmetry=b1
+              MO Center=  1.6D-16, -6.9D-15,  1.7D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.551083  5 C  px                67      0.469810  5 C  px         
-    21     -0.205685  2 O  px                35     -0.205685  3 O  px         
-    25     -0.153852  2 O  px                39     -0.153852  3 O  px         
-     7     -0.045426  1 Na px                59     -0.031542  4 C  d  1       
-    49      0.031313  4 C  px         
+    63      0.551522  5 C  px                67      0.470455  5 C  px         
+    21     -0.204959  2 O  px                35     -0.204959  3 O  px         
+    25     -0.153263  2 O  px                39     -0.153263  3 O  px         
+     7     -0.045084  1 Na px                59     -0.031472  4 C  d  1       
+    49      0.031039  4 C  px         
 
- Vector   22  Occ=0.000000D+00  E=-3.767139D-03  Symmetry=a1
-              MO Center= -4.8D-16,  9.8D-17, -2.2D+00, r^2= 9.1D+00
+ Vector   22  Occ=0.000000D+00  E=-3.795759D-03  Symmetry=a1
+              MO Center= -1.0D-15,  5.7D-16, -2.3D+00, r^2= 9.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.156063  1 Na s                  2     -0.198777  1 Na s          
-    66     -0.196021  5 C  s                 24     -0.135212  2 O  s          
-    38     -0.135212  3 O  s                  9     -0.113152  1 Na pz         
-     6     -0.107669  1 Na s                 23      0.065190  2 O  pz         
-    37      0.065190  3 O  pz                20     -0.060947  2 O  s          
+    10      1.150778  1 Na s                  2     -0.198572  1 Na s          
+    66     -0.194524  5 C  s                 24     -0.132616  2 O  s          
+    38     -0.132616  3 O  s                  9     -0.112418  1 Na pz         
+     6     -0.103021  1 Na s                 23      0.065469  2 O  pz         
+    37      0.065469  3 O  pz                20     -0.060379  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.837638D-02  Symmetry=b1
-              MO Center=  5.7D-16,  5.1D-16, -1.9D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.851190D-02  Symmetry=b1
+              MO Center=  8.3D-16, -1.0D-17, -1.9D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.020020  1 Na px                49     -0.160689  4 C  px         
-    53     -0.159419  4 C  px                 3     -0.058768  1 Na px         
-    67      0.055182  5 C  px                 7     -0.029134  1 Na px         
+    11      1.020269  1 Na px                49     -0.159402  4 C  px         
+    53     -0.158890  4 C  px                 3     -0.058803  1 Na px         
+    67      0.054672  5 C  px                 7     -0.029180  1 Na px         
 
- Vector   24  Occ=0.000000D+00  E= 2.923299D-02  Symmetry=b2
-              MO Center=  2.9D-17, -5.2D-19, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.919946D-02  Symmetry=b2
+              MO Center=  4.1D-16, -1.5D-14, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.089680  1 Na py                24      0.114340  2 O  s          
-    38     -0.114340  3 O  s                  8     -0.095437  1 Na py         
-    50      0.053531  4 C  py                26     -0.051078  2 O  py         
-    40     -0.051078  3 O  py                20      0.048649  2 O  s          
-    22     -0.048747  2 O  py                34     -0.048649  3 O  s          
+    12      1.089281  1 Na py                24      0.113963  2 O  s          
+    38     -0.113963  3 O  s                  8     -0.094774  1 Na py         
+    50      0.053523  4 C  py                26     -0.051077  2 O  py         
+    40     -0.051077  3 O  py                20      0.048578  2 O  s          
+    22     -0.048756  2 O  py                34     -0.048578  3 O  s          
 
- Vector   25  Occ=0.000000D+00  E= 3.473243D-02  Symmetry=a1
-              MO Center=  3.3D-15, -2.5D-15, -1.6D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.498997D-02  Symmetry=a1
+              MO Center=  2.2D-18,  1.1D-14, -1.6D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.225068  1 Na pz                10      0.449959  1 Na s          
-     6     -0.366363  1 Na s                 66     -0.249665  5 C  s          
-     9     -0.239223  1 Na pz                24     -0.175504  2 O  s          
-    38     -0.175504  3 O  s                 55     -0.125856  4 C  pz         
-    69     -0.097449  5 C  pz                76      0.095163  6 H  s          
+    13      1.225139  1 Na pz                10      0.458401  1 Na s          
+     6     -0.364446  1 Na s                 66     -0.252236  5 C  s          
+     9     -0.237920  1 Na pz                24     -0.175424  2 O  s          
+    38     -0.175424  3 O  s                 55     -0.121954  4 C  pz         
+    69     -0.095629  5 C  pz                76      0.095414  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 7.813765D-02  Symmetry=b1
-              MO Center=  2.1D-15, -6.7D-16,  5.0D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 7.917243D-02  Symmetry=b1
+              MO Center=  7.4D-17,  1.1D-15,  5.0D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.627757  4 C  px                49      0.571959  4 C  px         
-    67     -0.348022  5 C  px                25     -0.339070  2 O  px         
-    39     -0.339070  3 O  px                21     -0.299026  2 O  px         
-    35     -0.299026  3 O  px                11      0.264932  1 Na px         
-    63     -0.231287  5 C  px                 7     -0.154629  1 Na px         
+    53      0.627437  4 C  px                49      0.573093  4 C  px         
+    67     -0.347135  5 C  px                25     -0.339400  2 O  px         
+    39     -0.339400  3 O  px                21     -0.298896  2 O  px         
+    35     -0.298896  3 O  px                11      0.264510  1 Na px         
+    63     -0.230287  5 C  px                 7     -0.156234  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.335775D-01  Symmetry=a1
-              MO Center= -4.1D-15,  5.4D-17, -3.0D+00, r^2= 9.4D+00
+ Vector   27  Occ=0.000000D+00  E= 1.333778D-01  Symmetry=a1
+              MO Center=  6.5D-16,  1.0D-14, -3.0D+00, r^2= 9.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.970791  1 Na s                 10     -1.695699  1 Na s          
-     9     -0.444861  1 Na pz                13      0.378596  1 Na pz         
-    66      0.122501  5 C  s                 76     -0.085278  6 H  s          
-    78     -0.085278  7 H  s                  5      0.080066  1 Na pz         
-    52      0.080093  4 C  s                 23      0.074310  2 O  pz         
+     6      1.970444  1 Na s                 10     -1.697248  1 Na s          
+     9     -0.446596  1 Na pz                13      0.378403  1 Na pz         
+    66      0.117670  5 C  s                 76     -0.082516  6 H  s          
+    78     -0.082516  7 H  s                  5      0.080241  1 Na pz         
+    52      0.080326  4 C  s                 23      0.073741  2 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.497603D-01  Symmetry=a1
-              MO Center=  3.9D-17, -3.4D-16,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.498841D-01  Symmetry=a1
+              MO Center=  2.5D-17, -1.6D-16,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.853756  5 C  s                 76     -1.413356  6 H  s          
-    78     -1.413356  7 H  s                 69      0.682605  5 C  pz         
-    10      0.367216  1 Na s                 13      0.259188  1 Na pz         
-    65      0.237676  5 C  pz                 6     -0.209283  1 Na s          
-    62      0.178690  5 C  s                 61     -0.123251  5 C  s          
+    66      1.858802  5 C  s                 76     -1.411752  6 H  s          
+    78     -1.411752  7 H  s                 69      0.675505  5 C  pz         
+    10      0.363857  1 Na s                 13      0.260156  1 Na pz         
+    65      0.237902  5 C  pz                 6     -0.206191  1 Na s          
+    62      0.178615  5 C  s                 61     -0.123477  5 C  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.669423D-01  Symmetry=b2
-              MO Center=  7.0D-16,  3.7D-15,  1.1D+00, r^2= 9.0D+00
+ Vector   29  Occ=0.000000D+00  E= 1.671391D-01  Symmetry=b2
+              MO Center= -6.4D-18, -3.0D-15,  1.1D+00, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.285465  6 H  s                 78     -1.285465  7 H  s          
-    68      1.158485  5 C  py                 8      0.809830  1 Na py         
-    12     -0.458388  1 Na py                64      0.342594  5 C  py         
-    54     -0.136542  4 C  py                 4     -0.127151  1 Na py         
-    50      0.110389  4 C  py                24      0.079105  2 O  s          
+    76      1.284096  6 H  s                 78     -1.284096  7 H  s          
+    68      1.157863  5 C  py                 8      0.812545  1 Na py         
+    12     -0.460506  1 Na py                64      0.342128  5 C  py         
+    54     -0.137313  4 C  py                 4     -0.127646  1 Na py         
+    50      0.109633  4 C  py                24      0.077961  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.775546D-01  Symmetry=b1
-              MO Center= -4.9D-16, -2.9D-16, -1.9D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.777214D-01  Symmetry=b1
+              MO Center= -2.3D-16,  1.3D-15, -1.9D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.382991  1 Na px                11     -0.859817  1 Na px         
-     3     -0.222877  1 Na px                25     -0.097579  2 O  px         
-    39     -0.097579  3 O  px                21     -0.092773  2 O  px         
-    35     -0.092773  3 O  px                53      0.056198  4 C  px         
-    63      0.041376  5 C  px                49      0.026770  4 C  px         
+     7      1.382499  1 Na px                11     -0.859769  1 Na px         
+     3     -0.222812  1 Na px                25     -0.097456  2 O  px         
+    39     -0.097456  3 O  px                21     -0.092807  2 O  px         
+    35     -0.092807  3 O  px                53      0.057606  4 C  px         
+    63      0.040820  5 C  px                49      0.028057  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.000253D-01  Symmetry=b2
-              MO Center=  1.9D-17, -2.6D-16, -6.6D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.000022D-01  Symmetry=b2
+              MO Center=  5.3D-16,  5.9D-16, -6.5D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.204196  1 Na py                76     -0.958542  6 H  s          
-    78      0.958542  7 H  s                 68     -0.836691  5 C  py         
-    12     -0.713085  1 Na py                64     -0.260330  5 C  py         
-     4     -0.180190  1 Na py                24      0.161332  2 O  s          
-    38     -0.161332  3 O  s                 54      0.136525  4 C  py         
+     8      1.201225  1 Na py                76     -0.962819  6 H  s          
+    78      0.962819  7 H  s                 68     -0.841511  5 C  py         
+    12     -0.712148  1 Na py                64     -0.261264  5 C  py         
+     4     -0.179970  1 Na py                24      0.162160  2 O  s          
+    38     -0.162160  3 O  s                 54      0.139988  4 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.309985D-01  Symmetry=a1
-              MO Center=  2.1D-16, -7.9D-15, -7.0D-01, r^2= 8.1D+00
+ Vector   32  Occ=0.000000D+00  E= 2.309100D-01  Symmetry=a1
+              MO Center= -4.9D-16, -9.6D-15, -7.1D-01, r^2= 8.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.491461  4 C  s                  9      1.431878  1 Na pz         
-    66     -1.270811  5 C  s                 69      1.063592  5 C  pz         
-    55      0.955677  4 C  pz                 6      0.885911  1 Na s          
-    13     -0.694481  1 Na pz                10     -0.498678  1 Na s          
-    24     -0.372721  2 O  s                 38     -0.372721  3 O  s          
+    52      1.474475  4 C  s                  9      1.431441  1 Na pz         
+    66     -1.259666  5 C  s                 69      1.057973  5 C  pz         
+    55      0.952706  4 C  pz                 6      0.886259  1 Na s          
+    13     -0.694328  1 Na pz                10     -0.498821  1 Na s          
+    24     -0.366708  2 O  s                 38     -0.366708  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.784529D-01  Symmetry=a1
-              MO Center= -8.9D-16,  4.3D-16,  5.9D-01, r^2= 6.0D+00
+ Vector   33  Occ=0.000000D+00  E= 2.784700D-01  Symmetry=a1
+              MO Center= -2.6D-17, -1.1D-15,  6.1D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.705571  4 C  s                 69      1.790365  5 C  pz         
-    66     -1.259915  5 C  s                 55      0.994225  4 C  pz         
-     9     -0.826884  1 Na pz                 6     -0.527463  1 Na s          
-    76     -0.423259  6 H  s                 78     -0.423259  7 H  s          
-    13      0.378074  1 Na pz                27     -0.361640  2 O  pz         
+    52      2.704361  4 C  s                 69      1.798545  5 C  pz         
+    66     -1.264654  5 C  s                 55      1.005087  4 C  pz         
+     9     -0.816210  1 Na pz                 6     -0.521794  1 Na s          
+    76     -0.424210  6 H  s                 78     -0.424210  7 H  s          
+    13      0.375087  1 Na pz                27     -0.361293  2 O  pz         
 
- Vector   34  Occ=0.000000D+00  E= 3.713781D-01  Symmetry=a1
-              MO Center=  3.3D-16, -9.9D-15, -3.1D-02, r^2= 3.6D+00
+ Vector   34  Occ=0.000000D+00  E= 3.725745D-01  Symmetry=a1
+              MO Center=  5.6D-17,  4.9D-16, -4.3D-02, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.961336  4 C  pz                52     -1.389599  4 C  s          
-    69      1.038656  5 C  pz                66     -1.027999  5 C  s          
-    24      1.020966  2 O  s                 38      1.020966  3 O  s          
-    26      0.765294  2 O  py                40     -0.765294  3 O  py         
-    51      0.436567  4 C  pz                 9      0.303092  1 Na pz         
+    55      1.955874  4 C  pz                52     -1.410294  4 C  s          
+    24      1.026998  2 O  s                 38      1.026998  3 O  s          
+    69      1.026312  5 C  pz                66     -1.016700  5 C  s          
+    26      0.766385  2 O  py                40     -0.766385  3 O  py         
+    51      0.431360  4 C  pz                 9      0.296681  1 Na pz         
 
- Vector   35  Occ=0.000000D+00  E= 3.801829D-01  Symmetry=b2
-              MO Center=  3.1D-16,  2.8D-14,  6.8D-01, r^2= 4.6D+00
+ Vector   35  Occ=0.000000D+00  E= 3.807640D-01  Symmetry=b2
+              MO Center=  5.6D-17, -2.1D-15,  6.7D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.536390  4 C  py                24      1.522265  2 O  s          
-    38     -1.522265  3 O  s                 68     -0.961957  5 C  py         
-    76     -0.791455  6 H  s                 78      0.791455  7 H  s          
-    26      0.488169  2 O  py                40      0.488169  3 O  py         
-    27      0.465296  2 O  pz                41     -0.465296  3 O  pz         
+    54      2.534261  4 C  py                24      1.522678  2 O  s          
+    38     -1.522678  3 O  s                 68     -0.959135  5 C  py         
+    76     -0.788159  6 H  s                 78      0.788159  7 H  s          
+    26      0.487299  2 O  py                40      0.487299  3 O  py         
+    27      0.464845  2 O  pz                41     -0.464845  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.141798D-01  Symmetry=a2
-              MO Center= -6.5D-16,  1.3D-15, -1.9D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.142204D-01  Symmetry=a2
+              MO Center= -7.4D-16, -3.9D-17, -2.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.998155  1 Na d -2              21      0.098248  2 O  px         
-    35     -0.098248  3 O  px                25      0.025560  2 O  px         
-    39     -0.025560  3 O  px         
+    14      0.997990  1 Na d -2              21      0.097913  2 O  px         
+    35     -0.097913  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.191484D-01  Symmetry=b1
-              MO Center= -3.2D-16,  4.0D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.190414D-01  Symmetry=b1
+              MO Center= -2.7D-15,  3.4D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.965914  1 Na d  1              53     -0.246983  4 C  px         
-    49      0.224618  4 C  px                21      0.139192  2 O  px         
-    35      0.139192  3 O  px                25      0.105442  2 O  px         
-    39      0.105442  3 O  px                67      0.072474  5 C  px         
-    63     -0.035761  5 C  px                31     -0.028927  2 O  d  1       
+    17      0.965993  1 Na d  1              53     -0.245874  4 C  px         
+    49      0.222205  4 C  px                21      0.139401  2 O  px         
+    35      0.139401  3 O  px                25      0.104580  2 O  px         
+    39      0.104580  3 O  px                67      0.073144  5 C  px         
+    63     -0.036290  5 C  px                31     -0.028962  2 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.209715D-01  Symmetry=a1
-              MO Center= -4.3D-17, -1.0D-14, -1.6D+00, r^2= 4.1D+00
+ Vector   38  Occ=0.000000D+00  E= 4.211372D-01  Symmetry=a1
+              MO Center=  3.1D-15, -9.1D-15, -1.6D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.925087  1 Na d  2              55      0.734702  4 C  pz         
-    69      0.701473  5 C  pz                66     -0.539209  5 C  s          
-    24      0.314841  2 O  s                 38      0.314841  3 O  s          
-    16      0.258781  1 Na d  0              51      0.253959  4 C  pz         
-    26      0.230767  2 O  py                40     -0.230767  3 O  py         
+    18      0.923890  1 Na d  2              55      0.746129  4 C  pz         
+    69      0.704431  5 C  pz                66     -0.540654  5 C  s          
+    24      0.323149  2 O  s                 38      0.323149  3 O  s          
+    16      0.255631  1 Na d  0              51      0.256438  4 C  pz         
+    26      0.237531  2 O  py                40     -0.237531  3 O  py         
 
- Vector   39  Occ=0.000000D+00  E= 5.375463D-01  Symmetry=b1
-              MO Center= -2.1D-16,  1.6D-16,  1.9D+00, r^2= 2.5D+00
+ Vector   39  Occ=0.000000D+00  E= 5.381364D-01  Symmetry=b1
+              MO Center= -3.0D-17,  5.3D-18,  1.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67     -1.011387  5 C  px                63      0.979920  5 C  px         
-    49      0.368896  4 C  px                53     -0.252235  4 C  px         
-    11      0.150867  1 Na px                17     -0.092416  1 Na d  1       
-     7     -0.060730  1 Na px                21      0.046141  2 O  px         
-    35      0.046141  3 O  px                73      0.027123  5 C  d  1       
+    67     -1.014614  5 C  px                63      0.981409  5 C  px         
+    49      0.365468  4 C  px                53     -0.246155  4 C  px         
+    11      0.150068  1 Na px                17     -0.089736  1 Na d  1       
+     7     -0.061251  1 Na px                21      0.046357  2 O  px         
+    35      0.046357  3 O  px                73      0.027077  5 C  d  1       
 
- Vector   40  Occ=0.000000D+00  E= 5.439402D-01  Symmetry=b2
-              MO Center= -1.8D-16, -3.0D-14, -1.5D+00, r^2= 4.2D+00
+ Vector   40  Occ=0.000000D+00  E= 5.431293D-01  Symmetry=b2
+              MO Center= -1.5D-16, -1.7D-14, -1.5D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.195257  1 Na d -1              54     -0.907570  4 C  py         
-     8      0.457214  1 Na py                27     -0.411680  2 O  pz         
-    41      0.411680  3 O  pz                23     -0.241633  2 O  pz         
-    37      0.241633  3 O  pz                76      0.204873  6 H  s          
-    78     -0.204873  7 H  s                 24     -0.162626  2 O  s          
+    15      1.191042  1 Na d -1              54     -0.922829  4 C  py         
+     8      0.451403  1 Na py                27     -0.411428  2 O  pz         
+    41      0.411428  3 O  pz                23     -0.241803  2 O  pz         
+    37      0.241803  3 O  pz                76      0.206950  6 H  s          
+    78     -0.206950  7 H  s                 24     -0.174950  2 O  s          
 
- Vector   41  Occ=0.000000D+00  E= 5.682167D-01  Symmetry=a1
-              MO Center= -7.8D-16,  4.2D-14, -5.8D-01, r^2= 5.9D+00
+ Vector   41  Occ=0.000000D+00  E= 5.676130D-01  Symmetry=a1
+              MO Center= -2.1D-16,  4.3D-14, -6.1D-01, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.143708  5 C  pz                16      1.061787  1 Na d  0       
-     9      1.021555  1 Na pz                 6      0.822638  1 Na s          
-    55      0.764934  4 C  pz                52      0.571428  4 C  s          
-    48     -0.418403  4 C  s                 66     -0.403595  5 C  s          
-    65     -0.384163  5 C  pz                18     -0.369246  1 Na d  2       
+    69      1.123985  5 C  pz                16      1.063927  1 Na d  0       
+     9      1.017710  1 Na pz                 6      0.814451  1 Na s          
+    55      0.754119  4 C  pz                52      0.550518  4 C  s          
+    48     -0.417219  4 C  s                 66     -0.393415  5 C  s          
+    65     -0.375720  5 C  pz                18     -0.368204  1 Na d  2       
 
- Vector   42  Occ=0.000000D+00  E= 5.810346D-01  Symmetry=a1
-              MO Center= -4.5D-19,  7.3D-15,  1.3D+00, r^2= 3.8D+00
+ Vector   42  Occ=0.000000D+00  E= 5.807023D-01  Symmetry=a1
+              MO Center= -5.5D-17,  6.5D-15,  1.3D+00, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.371128  5 C  pz                52      1.050703  4 C  s          
-    65     -0.767916  5 C  pz                51     -0.606684  4 C  pz         
-    55      0.565080  4 C  pz                16     -0.420729  1 Na d  0       
-    75     -0.263898  6 H  s                 77     -0.263898  7 H  s          
-     9     -0.243463  1 Na pz                66     -0.236416  5 C  s          
+    69      1.381285  5 C  pz                52      1.074343  4 C  s          
+    65     -0.770402  5 C  pz                51     -0.607644  4 C  pz         
+    55      0.569554  4 C  pz                16     -0.409725  1 Na d  0       
+    75     -0.267538  6 H  s                 77     -0.267538  7 H  s          
+    66     -0.235391  5 C  s                  9     -0.232381  1 Na pz         
 
- Vector   43  Occ=0.000000D+00  E= 6.352561D-01  Symmetry=b2
-              MO Center= -4.2D-17, -9.2D-15,  6.2D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.367252D-01  Symmetry=b2
+              MO Center= -1.4D-16,  1.4D-14,  6.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54     -1.144010  4 C  py                50      1.044232  4 C  py         
-    24     -0.406710  2 O  s                 38      0.406710  3 O  s          
-    68     -0.284342  5 C  py                22      0.250701  2 O  py         
-    36      0.250701  3 O  py                76     -0.206515  6 H  s          
-    78      0.206515  7 H  s                 57      0.128190  4 C  d -1       
+    54     -1.138477  4 C  py                50      1.044819  4 C  py         
+    24     -0.404685  2 O  s                 38      0.404685  3 O  s          
+    68     -0.283289  5 C  py                22      0.250966  2 O  py         
+    36      0.250966  3 O  py                76     -0.206785  6 H  s          
+    78      0.206785  7 H  s                 57      0.128761  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.632134D-01  Symmetry=b1
-              MO Center=  1.4D-16, -6.0D-16,  7.7D-01, r^2= 3.3D+00
+ Vector   44  Occ=0.000000D+00  E= 6.639119D-01  Symmetry=b1
+              MO Center= -2.9D-16, -7.2D-16,  7.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.648378  4 C  px                49     -0.915077  4 C  px         
-    67     -0.902539  5 C  px                63      0.383645  5 C  px         
-    17      0.379024  1 Na d  1              25     -0.202733  2 O  px         
-    39     -0.202733  3 O  px                 7     -0.179031  1 Na px         
-    28     -0.050390  2 O  d -2              42      0.050390  3 O  d -2       
+    53      1.648178  4 C  px                49     -0.916075  4 C  px         
+    67     -0.897933  5 C  px                63      0.380110  5 C  px         
+    17      0.377308  1 Na d  1              25     -0.202765  2 O  px         
+    39     -0.202765  3 O  px                 7     -0.177527  1 Na px         
+    28     -0.050481  2 O  d -2              42      0.050481  3 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 6.872322D-01  Symmetry=a1
-              MO Center= -8.7D-17, -7.3D-15,  1.3D+00, r^2= 3.3D+00
+ Vector   45  Occ=0.000000D+00  E= 6.879849D-01  Symmetry=a1
+              MO Center=  6.1D-17, -2.2D-14,  1.3D+00, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.347614  4 C  s                 66      0.999100  5 C  s          
-    48     -0.945259  4 C  s                 62     -0.931894  5 C  s          
-    75     -0.433831  6 H  s                 77     -0.433831  7 H  s          
-    65      0.303864  5 C  pz                16     -0.280867  1 Na d  0       
-    10     -0.270069  1 Na s                 13     -0.249417  1 Na pz         
+    52      1.330568  4 C  s                 66      1.007453  5 C  s          
+    48     -0.944725  4 C  s                 62     -0.931788  5 C  s          
+    75     -0.433505  6 H  s                 77     -0.433505  7 H  s          
+    65      0.308279  5 C  pz                16     -0.278895  1 Na d  0       
+    10     -0.269687  1 Na s                 13     -0.249204  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.288425D-01  Symmetry=b2
-              MO Center=  2.3D-16,  1.4D-14,  2.1D+00, r^2= 3.1D+00
+ Vector   46  Occ=0.000000D+00  E= 8.292492D-01  Symmetry=b2
+              MO Center=  1.1D-17,  5.5D-15,  2.1D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.553341  5 C  py                54     -2.569339  4 C  py         
-    76      1.968112  6 H  s                 78     -1.968112  7 H  s          
-    64     -1.146912  5 C  py                24     -1.129218  2 O  s          
-    38      1.129218  3 O  s                 27     -0.417172  2 O  pz         
-    41      0.417172  3 O  pz                26     -0.328677  2 O  py         
+    68      3.550079  5 C  py                54     -2.563580  4 C  py         
+    76      1.966151  6 H  s                 78     -1.966151  7 H  s          
+    64     -1.147225  5 C  py                24     -1.128820  2 O  s          
+    38      1.128820  3 O  s                 27     -0.416531  2 O  pz         
+    41      0.416531  3 O  pz                26     -0.329098  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 9.000782D-01  Symmetry=a1
-              MO Center=  2.0D-18,  1.3D-14,  7.0D-01, r^2= 4.5D+00
+ Vector   47  Occ=0.000000D+00  E= 8.994546D-01  Symmetry=a1
+              MO Center=  8.2D-17,  1.1D-13,  6.9D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.643381  4 C  s                 55     -2.049583  4 C  pz         
-     9     -1.247830  1 Na pz                48     -1.201174  4 C  s          
-    24     -1.056431  2 O  s                 38     -1.056431  3 O  s          
-     6     -1.041567  1 Na s                 66      0.857781  5 C  s          
-    16     -0.792966  1 Na d  0              76     -0.692709  6 H  s          
+    52      3.644379  4 C  s                 55     -2.058950  4 C  pz         
+     9     -1.238262  1 Na pz                48     -1.199453  4 C  s          
+    24     -1.065309  2 O  s                 38     -1.065309  3 O  s          
+     6     -1.029202  1 Na s                 66      0.845155  5 C  s          
+    16     -0.789662  1 Na d  0              76     -0.684347  6 H  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.357987D-01  Symmetry=a1
-              MO Center=  6.3D-19, -1.3D-12,  1.2D+00, r^2= 5.2D+00
+ Vector   48  Occ=0.000000D+00  E= 9.363713D-01  Symmetry=a1
+              MO Center= -8.7D-18, -9.6D-13,  1.2D+00, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.327477  4 C  pz                69      1.478188  5 C  pz         
-     9      1.151728  1 Na pz                 6      1.054862  1 Na s          
-    76     -1.025579  6 H  s                 78     -1.025579  7 H  s          
-    62     -0.960211  5 C  s                 16      0.760390  1 Na d  0       
-    24      0.626398  2 O  s                 38      0.626398  3 O  s          
+    55      3.281243  4 C  pz                69      1.459994  5 C  pz         
+     9      1.126235  1 Na pz                76     -1.045877  6 H  s          
+    78     -1.045877  7 H  s                  6      1.024071  1 Na s          
+    62     -0.994325  5 C  s                 16      0.746783  1 Na d  0       
+    24      0.636441  2 O  s                 38      0.636441  3 O  s          
 
- Vector   49  Occ=0.000000D+00  E= 9.401346D-01  Symmetry=b2
-              MO Center=  1.5D-15,  1.3D-12,  7.7D-01, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.400063D-01  Symmetry=b2
+              MO Center=  1.0D-15,  7.7D-13,  7.7D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.863751  4 C  py                26      0.897418  2 O  py         
-    40      0.897418  3 O  py                24      0.814449  2 O  s          
-    38     -0.814449  3 O  s                 68     -0.777705  5 C  py         
-    75     -0.554338  6 H  s                 77      0.554338  7 H  s          
-    27      0.497399  2 O  pz                41     -0.497399  3 O  pz         
+    54      1.856136  4 C  py                26      0.897749  2 O  py         
+    40      0.897749  3 O  py                24      0.814415  2 O  s          
+    38     -0.814415  3 O  s                 68     -0.770409  5 C  py         
+    75     -0.553909  6 H  s                 77      0.553909  7 H  s          
+    27      0.497510  2 O  pz                41     -0.497510  3 O  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.555697D-01  Symmetry=a1
-              MO Center=  2.6D-16, -7.0D-15,  3.0D-01, r^2= 4.4D+00
+ Vector   50  Occ=0.000000D+00  E= 9.558750D-01  Symmetry=a1
+              MO Center=  5.4D-17,  1.2D-13,  2.7D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.636342  4 C  s                 66     -2.271887  5 C  s          
-    26     -1.079006  2 O  py                40      1.079006  3 O  py         
-    62      0.900705  5 C  s                 24     -0.580632  2 O  s          
-    38     -0.580632  3 O  s                 22      0.565170  2 O  py         
-    36     -0.565170  3 O  py                76      0.501402  6 H  s          
+    52      2.596514  4 C  s                 66     -2.258461  5 C  s          
+    26     -1.072539  2 O  py                40      1.072539  3 O  py         
+    62      0.867819  5 C  s                 22      0.568052  2 O  py         
+    36     -0.568052  3 O  py                24     -0.558261  2 O  s          
+    38     -0.558261  3 O  s                 76      0.473746  6 H  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.845163D-01  Symmetry=a2
-              MO Center= -1.4D-15, -1.5D-14, -3.3D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.848477D-01  Symmetry=a2
+              MO Center= -1.1D-15, -2.1D-14, -3.3D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.805658  2 O  px                39     -0.805658  3 O  px         
-    21     -0.676959  2 O  px                35      0.676959  3 O  px         
-    14      0.225397  1 Na d -2              70     -0.049543  5 C  d -2       
-    28     -0.031232  2 O  d -2              42     -0.031232  3 O  d -2       
+    25      0.805708  2 O  px                39     -0.805708  3 O  px         
+    21     -0.676932  2 O  px                35      0.676932  3 O  px         
+    14      0.224458  1 Na d -2              70     -0.049345  5 C  d -2       
+    28     -0.031531  2 O  d -2              42     -0.031531  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.072375D+00  Symmetry=b2
-              MO Center= -3.8D-16,  1.6D-13,  8.6D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.072979D+00  Symmetry=b2
+              MO Center=  2.0D-16,  1.2D-13,  8.6D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.230066  4 C  py                68     -1.633359  5 C  py         
-    24      0.840684  2 O  s                 38     -0.840684  3 O  s          
-    75     -0.591928  6 H  s                 77      0.591928  7 H  s          
-    26     -0.508875  2 O  py                40     -0.508875  3 O  py         
-    22      0.412375  2 O  py                36      0.412375  3 O  py         
+    54      2.231806  4 C  py                68     -1.638130  5 C  py         
+    24      0.841627  2 O  s                 38     -0.841627  3 O  s          
+    75     -0.592574  6 H  s                 77      0.592574  7 H  s          
+    26     -0.508890  2 O  py                40     -0.508890  3 O  py         
+    22      0.411552  2 O  py                36      0.411552  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.086848D+00  Symmetry=a1
-              MO Center=  8.5D-17, -1.9D-13,  1.2D+00, r^2= 4.0D+00
+ Vector   53  Occ=0.000000D+00  E= 1.087909D+00  Symmetry=a1
+              MO Center= -1.1D-16, -1.5D-13,  1.2D+00, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.211770  5 C  s                 55     -4.850376  4 C  pz         
-    52     -2.805865  4 C  s                 69     -1.878236  5 C  pz         
-    62     -1.438819  5 C  s                 48      1.018296  4 C  s          
-     9     -0.928571  1 Na pz                 6     -0.874524  1 Na s          
-    26     -0.773937  2 O  py                40      0.773937  3 O  py         
+    66      6.213748  5 C  s                 55     -4.859250  4 C  pz         
+    52     -2.825823  4 C  s                 69     -1.885877  5 C  pz         
+    62     -1.437146  5 C  s                 48      1.022786  4 C  s          
+     9     -0.924562  1 Na pz                 6     -0.868349  1 Na s          
+    26     -0.769751  2 O  py                40      0.769751  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.109753D+00  Symmetry=b1
-              MO Center= -1.1D-17,  1.4D-14, -4.3D-02, r^2= 3.1D+00
+ Vector   54  Occ=0.000000D+00  E= 1.110068D+00  Symmetry=b1
+              MO Center=  1.1D-16,  2.2D-14, -4.2D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.059822  2 O  px                39      1.059822  3 O  px         
-    53     -0.801729  4 C  px                21     -0.662318  2 O  px         
-    35     -0.662318  3 O  px                17      0.271280  1 Na d  1       
-     7     -0.213454  1 Na px                67      0.138839  5 C  px         
-    49      0.103675  4 C  px                73     -0.065738  5 C  d  1       
+    25      1.059987  2 O  px                39      1.059987  3 O  px         
+    53     -0.804801  4 C  px                21     -0.662328  2 O  px         
+    35     -0.662328  3 O  px                17      0.270973  1 Na d  1       
+     7     -0.212531  1 Na px                67      0.139762  5 C  px         
+    49      0.104653  4 C  px                73     -0.066327  5 C  d  1       
 
- Vector   55  Occ=0.000000D+00  E= 1.176817D+00  Symmetry=a1
-              MO Center=  2.8D-17, -1.4D-15,  1.3D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.177367D+00  Symmetry=a1
+              MO Center=  1.3D-17, -2.0D-14,  1.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.137799  4 C  s                 27     -1.279623  2 O  pz         
-    41     -1.279623  3 O  pz                 6     -0.825070  1 Na s          
-     9     -0.751899  1 Na pz                66     -0.726822  5 C  s          
-    24     -0.629597  2 O  s                 38     -0.629597  3 O  s          
-    23      0.599327  2 O  pz                37      0.599327  3 O  pz         
+    52      2.129824  4 C  s                 27     -1.279033  2 O  pz         
+    41     -1.279033  3 O  pz                 6     -0.829911  1 Na s          
+     9     -0.760048  1 Na pz                66     -0.699401  5 C  s          
+    24     -0.636744  2 O  s                 38     -0.636744  3 O  s          
+    23      0.599411  2 O  pz                37      0.599411  3 O  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.326714D+00  Symmetry=b2
-              MO Center=  1.3D-17,  2.0D-15, -1.7D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.326938D+00  Symmetry=b2
+              MO Center= -8.0D-17,  1.4D-14, -1.7D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.469616  2 O  pz                41     -1.469616  3 O  pz         
-    54      1.337106  4 C  py                 8     -0.763831  1 Na py         
-    15     -0.707017  1 Na d -1              23     -0.651311  2 O  pz         
-    37      0.651311  3 O  pz                24      0.470915  2 O  s          
-    38     -0.470915  3 O  s                 68      0.458333  5 C  py         
+    27      1.465836  2 O  pz                41     -1.465836  3 O  pz         
+    54      1.327486  4 C  py                 8     -0.758157  1 Na py         
+    15     -0.704252  1 Na d -1              23     -0.651255  2 O  pz         
+    37      0.651255  3 O  pz                24      0.468998  2 O  s          
+    38     -0.468998  3 O  s                 68      0.462633  5 C  py         
 
- Vector   57  Occ=0.000000D+00  E= 1.375319D+00  Symmetry=b1
-              MO Center=  6.6D-17,  7.4D-14,  9.7D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.375887D+00  Symmetry=b1
+              MO Center=  7.2D-18,  7.3D-14,  9.7D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.607523  4 C  d  1              73     -0.538416  5 C  d  1       
-    53      0.298205  4 C  px                28      0.226536  2 O  d -2       
-    42     -0.226536  3 O  d -2              17      0.127839  1 Na d  1       
-    25     -0.122851  2 O  px                39     -0.122851  3 O  px         
-    63      0.111922  5 C  px                49     -0.107204  4 C  px         
+    59      0.607436  4 C  d  1              73     -0.538182  5 C  d  1       
+    53      0.299442  4 C  px                28      0.226914  2 O  d -2       
+    42     -0.226914  3 O  d -2              17      0.126479  1 Na d  1       
+    25     -0.124482  2 O  px                39     -0.124482  3 O  px         
+    63      0.111243  5 C  px                49     -0.107878  4 C  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.440940D+00  Symmetry=a2
-              MO Center=  2.8D-16, -1.5D-14,  3.9D-01, r^2= 1.6D+00
+ Vector   58  Occ=0.000000D+00  E= 1.441819D+00  Symmetry=a2
+              MO Center=  1.7D-17, -1.3D-14,  3.9D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.598053  4 C  d -2              28     -0.287570  2 O  d -2       
-    42     -0.287570  3 O  d -2              70      0.269424  5 C  d -2       
-    31      0.257030  2 O  d  1              45     -0.257030  3 O  d  1       
-    25      0.145423  2 O  px                39     -0.145423  3 O  px         
-    14      0.091405  1 Na d -2              21      0.044778  2 O  px         
+    56      0.597728  4 C  d -2              28     -0.287021  2 O  d -2       
+    42     -0.287021  3 O  d -2              70      0.269529  5 C  d -2       
+    31      0.257720  2 O  d  1              45     -0.257720  3 O  d  1       
+    25      0.144149  2 O  px                39     -0.144149  3 O  px         
+    14      0.090734  1 Na d -2              21      0.045881  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.650833D+00  Symmetry=a2
-              MO Center=  1.1D-16,  5.6D-15,  1.9D+00, r^2= 1.0D+00
+ Vector   59  Occ=0.000000D+00  E= 1.651299D+00  Symmetry=a2
+              MO Center=  1.3D-16,  5.6D-15,  1.9D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.957079  5 C  d -2              28      0.135153  2 O  d -2       
-    42      0.135153  3 O  d -2              56     -0.110202  4 C  d -2       
-    31     -0.100418  2 O  d  1              45      0.100418  3 O  d  1       
-    21     -0.054992  2 O  px                35      0.054992  3 O  px         
-    25      0.037076  2 O  px                39     -0.037076  3 O  px         
+    70      0.957095  5 C  d -2              28      0.134753  2 O  d -2       
+    42      0.134753  3 O  d -2              56     -0.110234  4 C  d -2       
+    31     -0.100707  2 O  d  1              45      0.100707  3 O  d  1       
+    21     -0.055114  2 O  px                35      0.055114  3 O  px         
+    25      0.037176  2 O  px                39     -0.037176  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.721480D+00  Symmetry=a1
-              MO Center=  1.1D-16, -5.0D-14, -6.8D-02, r^2= 3.0D+00
+ Vector   60  Occ=0.000000D+00  E= 1.722018D+00  Symmetry=a1
+              MO Center=  1.8D-16, -2.0D-14, -5.1D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.244580  2 O  s                 38      2.244580  3 O  s          
-    55      1.680494  4 C  pz                20     -1.012616  2 O  s          
-    34     -1.012616  3 O  s                  9     -0.910161  1 Na pz         
-     6     -0.869106  1 Na s                 26      0.814810  2 O  py         
-    40     -0.814810  3 O  py                66     -0.770996  5 C  s          
+    24      2.213127  2 O  s                 38      2.213127  3 O  s          
+    55      1.698376  4 C  pz                20     -0.994979  2 O  s          
+    34     -0.994979  3 O  s                  9     -0.899894  1 Na pz         
+     6     -0.856920  1 Na s                 26      0.805153  2 O  py         
+    40     -0.805153  3 O  py                66     -0.791842  5 C  s          
 
- Vector   61  Occ=0.000000D+00  E= 1.757016D+00  Symmetry=a1
-              MO Center= -2.8D-17,  5.9D-14,  5.6D-01, r^2= 2.1D+00
+ Vector   61  Occ=0.000000D+00  E= 1.757452D+00  Symmetry=a1
+              MO Center= -3.6D-17,  5.7D-14,  5.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.546944  4 C  s                 24     -1.348085  2 O  s          
-    38     -1.348085  3 O  s                 66     -0.999117  5 C  s          
-    20      0.665792  2 O  s                 34      0.665792  3 O  s          
-    55      0.551997  4 C  pz                48     -0.516747  4 C  s          
-    26     -0.467124  2 O  py                40      0.467124  3 O  py         
+    52      2.561697  4 C  s                 24     -1.410118  2 O  s          
+    38     -1.410118  3 O  s                 66     -0.975629  5 C  s          
+    20      0.692413  2 O  s                 34      0.692413  3 O  s          
+    48     -0.502862  4 C  s                 55      0.502394  4 C  pz         
+    26     -0.489878  2 O  py                40      0.489878  3 O  py         
 
- Vector   62  Occ=0.000000D+00  E= 1.830717D+00  Symmetry=b2
-              MO Center=  6.7D-17,  2.4D-13,  1.2D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.832005D+00  Symmetry=b2
+              MO Center=  6.4D-17,  2.4D-13,  1.2D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      0.608219  5 C  py                30      0.564690  2 O  d  0       
-    44     -0.564690  3 O  d  0              57     -0.448218  4 C  d -1       
-    22      0.276632  2 O  py                36      0.276632  3 O  py         
-    15      0.261866  1 Na d -1              54     -0.249935  4 C  py         
-     8      0.239900  1 Na py                76      0.213131  6 H  s          
+    68      0.595329  5 C  py                30      0.565685  2 O  d  0       
+    44     -0.565685  3 O  d  0              57     -0.448839  4 C  d -1       
+    22      0.275080  2 O  py                36      0.275080  3 O  py         
+    15      0.264096  1 Na d -1               8      0.240393  1 Na py         
+    54     -0.221048  4 C  py                50      0.210403  4 C  py         
 
- Vector   63  Occ=0.000000D+00  E= 1.857239D+00  Symmetry=a2
-              MO Center=  6.8D-16,  1.4D-11, -6.4D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.857722D+00  Symmetry=a2
+              MO Center=  9.0D-16,  1.9D-11, -6.3D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.546033  2 O  d  1              45     -0.546033  3 O  d  1       
-    28      0.454892  2 O  d -2              42      0.454892  3 O  d -2       
-    14      0.122332  1 Na d -2              25      0.084693  2 O  px         
-    39     -0.084693  3 O  px                21     -0.054459  2 O  px         
-    35      0.054459  3 O  px         
+    31      0.545421  2 O  d  1              45     -0.545421  3 O  d  1       
+    28      0.455575  2 O  d -2              42      0.455575  3 O  d -2       
+    14      0.121249  1 Na d -2              25      0.084417  2 O  px         
+    39     -0.084417  3 O  px                21     -0.054502  2 O  px         
+    35      0.054502  3 O  px         
 
- Vector   64  Occ=0.000000D+00  E= 1.860184D+00  Symmetry=b1
-              MO Center= -4.2D-17, -1.4D-11,  2.9D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.859975D+00  Symmetry=b1
+              MO Center= -5.8D-17, -1.9D-11,  2.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.587807  2 O  d  1              45      0.587807  3 O  d  1       
-    73      0.445428  5 C  d  1              28      0.248011  2 O  d -2       
-    42     -0.248011  3 O  d -2              17      0.203795  1 Na d  1       
-    59      0.153853  4 C  d  1              67      0.141285  5 C  px         
-     7     -0.135429  1 Na px                53     -0.129931  4 C  px         
+    31      0.587136  2 O  d  1              45      0.587136  3 O  d  1       
+    73      0.446968  5 C  d  1              28      0.248029  2 O  d -2       
+    42     -0.248029  3 O  d -2              17      0.202464  1 Na d  1       
+    59      0.153416  4 C  d  1              67      0.142022  5 C  px         
+     7     -0.134424  1 Na px                53     -0.131551  4 C  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.894525D+00  Symmetry=b2
-              MO Center= -7.7D-16,  1.0D-13,  6.3D-02, r^2= 2.6D+00
+ Vector   65  Occ=0.000000D+00  E= 1.895753D+00  Symmetry=b2
+              MO Center= -7.9D-16,  6.5D-14,  6.9D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.318195  4 C  py                24      3.181881  2 O  s          
-    38     -3.181881  3 O  s                 68     -1.462344  5 C  py         
-    20     -1.129841  2 O  s                 34      1.129841  3 O  s          
-    26      0.726990  2 O  py                40      0.726990  3 O  py         
-    76     -0.504641  6 H  s                 78      0.504641  7 H  s          
+    54      3.340314  4 C  py                24      3.193332  2 O  s          
+    38     -3.193332  3 O  s                 68     -1.475937  5 C  py         
+    20     -1.132288  2 O  s                 34      1.132288  3 O  s          
+    26      0.729295  2 O  py                40      0.729295  3 O  py         
+    76     -0.509206  6 H  s                 78      0.509206  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.939420D+00  Symmetry=a1
-              MO Center=  1.3D-16, -9.8D-14,  3.8D-01, r^2= 2.5D+00
+ Vector   66  Occ=0.000000D+00  E= 1.940814D+00  Symmetry=a1
+              MO Center=  1.4D-16, -9.5D-14,  3.8D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.250279  4 C  pz                52     -1.996315  4 C  s          
-    24      1.064854  2 O  s                 38      1.064854  3 O  s          
-    66     -0.916936  5 C  s                  9      0.789664  1 Na pz         
-     6      0.744904  1 Na s                 26      0.536494  2 O  py         
-    40     -0.536494  3 O  py                30     -0.495403  2 O  d  0       
+    55      2.247452  4 C  pz                52     -1.992121  4 C  s          
+    24      1.063103  2 O  s                 38      1.063103  3 O  s          
+    66     -0.916901  5 C  s                  9      0.789134  1 Na pz         
+     6      0.742620  1 Na s                 26      0.534702  2 O  py         
+    40     -0.534702  3 O  py                30     -0.495778  2 O  d  0       
 
- Vector   67  Occ=0.000000D+00  E= 1.994196D+00  Symmetry=b2
-              MO Center=  3.4D-17,  4.3D-14,  3.2D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 1.995619D+00  Symmetry=b2
+              MO Center=  1.5D-17,  1.9D-14,  3.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.300595  4 C  py                24      1.439924  2 O  s          
-    38     -1.439924  3 O  s                 68     -0.909365  5 C  py         
-    27      0.621608  2 O  pz                41     -0.621608  3 O  pz         
-    32      0.465676  2 O  d  2              46     -0.465676  3 O  d  2       
-    57     -0.422327  4 C  d -1              71      0.414325  5 C  d -1       
+    54      2.277859  4 C  py                24      1.422674  2 O  s          
+    38     -1.422674  3 O  s                 68     -0.894478  5 C  py         
+    27      0.618399  2 O  pz                41     -0.618399  3 O  pz         
+    32      0.464588  2 O  d  2              46     -0.464588  3 O  d  2       
+    57     -0.423267  4 C  d -1              71      0.416130  5 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.027949D+00  Symmetry=a1
-              MO Center=  1.7D-16, -2.3D-13,  1.3D+00, r^2= 2.3D+00
+ Vector   68  Occ=0.000000D+00  E= 2.028643D+00  Symmetry=a1
+              MO Center=  1.1D-16, -2.2D-13,  1.3D+00, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.547254  5 C  s                 55     -0.892281  4 C  pz         
-    74     -0.779540  5 C  d  2              24     -0.557474  2 O  s          
-    38     -0.557474  3 O  s                 75     -0.438412  6 H  s          
-    77     -0.438412  7 H  s                 62     -0.433328  5 C  s          
-    69     -0.396185  5 C  pz                30     -0.296156  2 O  d  0       
+    66      1.550771  5 C  s                 55     -0.894605  4 C  pz         
+    74     -0.780073  5 C  d  2              24     -0.557955  2 O  s          
+    38     -0.557955  3 O  s                 75     -0.438517  6 H  s          
+    77     -0.438517  7 H  s                 62     -0.433642  5 C  s          
+    69     -0.398632  5 C  pz                30     -0.295424  2 O  d  0       
 
- Vector   69  Occ=0.000000D+00  E= 2.062533D+00  Symmetry=b1
-              MO Center=  3.7D-17, -2.6D-14,  7.9D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.063189D+00  Symmetry=b1
+              MO Center= -2.8D-17, -2.6D-14,  7.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.670878  5 C  d  1              53     -0.585378  4 C  px         
-    31     -0.430173  2 O  d  1              45     -0.430173  3 O  d  1       
-    28      0.379379  2 O  d -2              42     -0.379379  3 O  d -2       
-    25      0.305574  2 O  px                39      0.305574  3 O  px         
-    67      0.269305  5 C  px                59      0.235455  4 C  d  1       
+    73      0.670802  5 C  d  1              53     -0.585143  4 C  px         
+    31     -0.430964  2 O  d  1              45     -0.430964  3 O  d  1       
+    28      0.378088  2 O  d -2              42     -0.378088  3 O  d -2       
+    25      0.305792  2 O  px                39      0.305792  3 O  px         
+    67      0.268980  5 C  px                59      0.236292  4 C  d  1       
 
- Vector   70  Occ=0.000000D+00  E= 2.113440D+00  Symmetry=b2
-              MO Center= -4.2D-17,  3.1D-14,  1.3D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.113775D+00  Symmetry=b2
+              MO Center= -3.9D-17,  3.4D-14,  1.3D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.039447  4 C  py                24      1.531623  2 O  s          
-    38     -1.531623  3 O  s                 68     -1.282136  5 C  py         
-    71     -0.759086  5 C  d -1              75     -0.638165  6 H  s          
-    77      0.638165  7 H  s                 20     -0.498887  2 O  s          
-    34      0.498887  3 O  s                 27      0.466816  2 O  pz         
+    54      2.041154  4 C  py                24      1.531711  2 O  s          
+    38     -1.531711  3 O  s                 68     -1.283923  5 C  py         
+    71     -0.759275  5 C  d -1              75     -0.638072  6 H  s          
+    77      0.638072  7 H  s                 20     -0.497698  2 O  s          
+    34      0.497698  3 O  s                 27      0.468434  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.175004D+00  Symmetry=a1
-              MO Center=  6.4D-17, -7.0D-14,  1.2D+00, r^2= 2.0D+00
+ Vector   71  Occ=0.000000D+00  E= 2.175610D+00  Symmetry=a1
+              MO Center=  6.7D-17, -6.4D-14,  1.2D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.415045  4 C  pz                66     -0.821857  5 C  s          
-    69      0.822932  5 C  pz                24      0.592352  2 O  s          
-    38      0.592352  3 O  s                 72     -0.577729  5 C  d  0       
-    74     -0.556177  5 C  d  2              60      0.526006  4 C  d  2       
-    48      0.358628  4 C  s                 51      0.314614  4 C  pz         
+    55      1.416766  4 C  pz                66     -0.826394  5 C  s          
+    69      0.823614  5 C  pz                24      0.592902  2 O  s          
+    38      0.592902  3 O  s                 72     -0.579068  5 C  d  0       
+    74     -0.555313  5 C  d  2              60      0.525380  4 C  d  2       
+    48      0.354532  4 C  s                 51      0.316509  4 C  pz         
 
- Vector   72  Occ=0.000000D+00  E= 2.447865D+00  Symmetry=a1
-              MO Center=  2.8D-16, -3.8D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.448672D+00  Symmetry=a1
+              MO Center=  2.6D-16, -3.8D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      2.969001  5 C  s                 52     -2.470333  4 C  s          
-    55     -2.193858  4 C  pz                69     -1.444067  5 C  pz         
-    72      0.850818  5 C  d  0              60      0.622271  4 C  d  2       
-    58     -0.515543  4 C  d  0              48      0.467278  4 C  s          
-    51     -0.379313  4 C  pz                65     -0.336402  5 C  pz         
+    66      2.964411  5 C  s                 52     -2.467863  4 C  s          
+    55     -2.191914  4 C  pz                69     -1.441998  5 C  pz         
+    72      0.849627  5 C  d  0              60      0.624180  4 C  d  2       
+    58     -0.516020  4 C  d  0              48      0.467152  4 C  s          
+    51     -0.376742  4 C  pz                65     -0.335891  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.488174D+00  Symmetry=b1
-              MO Center= -1.6D-16, -3.5D-14,  4.5D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.489618D+00  Symmetry=b1
+              MO Center= -1.8D-16, -3.4D-14,  4.5D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.885337  4 C  d  1              28     -0.599562  2 O  d -2       
-    42      0.599562  3 O  d -2              73      0.411492  5 C  d  1       
-    25     -0.297838  2 O  px                39     -0.297838  3 O  px         
-    53      0.232776  4 C  px                49      0.193958  4 C  px         
-    17     -0.072604  1 Na d  1               7      0.063741  1 Na px         
+    59      0.885540  4 C  d  1              28     -0.600665  2 O  d -2       
+    42      0.600665  3 O  d -2              73      0.409634  5 C  d  1       
+    25     -0.298866  2 O  px                39     -0.298866  3 O  px         
+    53      0.234883  4 C  px                49      0.195438  4 C  px         
+    17     -0.072548  1 Na d  1               7      0.063535  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.655379D+00  Symmetry=a2
-              MO Center=  6.3D-17, -4.0D-15,  3.0D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.657061D+00  Symmetry=a2
+              MO Center=  4.8D-17, -5.1D-15,  3.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.030881  4 C  d -2              28      0.543780  2 O  d -2       
-    42      0.543780  3 O  d -2              31     -0.423266  2 O  d  1       
-    45      0.423266  3 O  d  1              25      0.251036  2 O  px         
-    39     -0.251036  3 O  px                70     -0.104631  5 C  d -2       
+    56      1.031949  4 C  d -2              28      0.543993  2 O  d -2       
+    42      0.543993  3 O  d -2              31     -0.423894  2 O  d  1       
+    45      0.423894  3 O  d  1              25      0.251411  2 O  px         
+    39     -0.251411  3 O  px                70     -0.104291  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.795615D+00  Symmetry=b2
-              MO Center= -3.6D-17,  1.2D-13,  5.6D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.797520D+00  Symmetry=b2
+              MO Center= -1.9D-17,  6.9D-14,  5.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.214496  2 O  s                 38     -2.214496  3 O  s          
-    54      2.061070  4 C  py                27      0.901134  2 O  pz         
-    41     -0.901134  3 O  pz                50      0.825610  4 C  py         
-    20     -0.821050  2 O  s                 34      0.821050  3 O  s          
-    26      0.787717  2 O  py                40      0.787717  3 O  py         
+    24      2.213884  2 O  s                 38     -2.213884  3 O  s          
+    54      2.057601  4 C  py                27      0.900719  2 O  pz         
+    41     -0.900719  3 O  pz                20     -0.821648  2 O  s          
+    34      0.821648  3 O  s                 50      0.824030  4 C  py         
+    26      0.786368  2 O  py                40      0.786368  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.931239D+00  Symmetry=a1
-              MO Center= -1.2D-17, -4.1D-13,  1.6D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.932593D+00  Symmetry=a1
+              MO Center= -6.1D-18, -8.1D-14,  1.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.624123  4 C  s                 24      2.458703  2 O  s          
-    38      2.458703  3 O  s                 55      1.733100  4 C  pz         
-    26      1.422310  2 O  py                40     -1.422310  3 O  py         
-    48     -1.309831  4 C  s                 32     -0.711008  2 O  d  2       
-    46     -0.711008  3 O  d  2              20     -0.706045  2 O  s          
+    52     -2.625112  4 C  s                 24      2.464625  2 O  s          
+    38      2.464625  3 O  s                 55      1.732279  4 C  pz         
+    26      1.424113  2 O  py                40     -1.424113  3 O  py         
+    48     -1.318629  4 C  s                 32     -0.711676  2 O  d  2       
+    46     -0.711676  3 O  d  2              20     -0.706213  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 2.999601D+00  Symmetry=b2
-              MO Center=  2.1D-17,  1.9D-13,  4.5D-01, r^2= 2.2D+00
+ Vector   77  Occ=0.000000D+00  E= 3.000171D+00  Symmetry=b2
+              MO Center=  5.4D-17, -4.8D-14,  4.5D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.962881  2 O  s                 38     -1.962881  3 O  s          
-    54      1.620482  4 C  py                57     -1.151273  4 C  d -1       
-    50      1.138570  4 C  py                26      0.939326  2 O  py         
-    40      0.939326  3 O  py                32     -0.613609  2 O  d  2       
-    46      0.613609  3 O  d  2              68     -0.608473  5 C  py         
+    24      1.967536  2 O  s                 38     -1.967536  3 O  s          
+    54      1.619725  4 C  py                57     -1.150707  4 C  d -1       
+    50      1.143439  4 C  py                26      0.941185  2 O  py         
+    40      0.941185  3 O  py                32     -0.614806  2 O  d  2       
+    46      0.614806  3 O  d  2              68     -0.606533  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.101279D+00  Symmetry=a1
-              MO Center= -3.0D-17,  7.1D-14,  3.4D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.103357D+00  Symmetry=a1
+              MO Center= -3.0D-17,  2.8D-14,  3.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.161368  4 C  s                 58     -0.972504  4 C  d  0       
-    60     -0.921085  4 C  d  2              24     -0.844237  2 O  s          
-    38     -0.844237  3 O  s                 29     -0.749605  2 O  d -1       
-    43      0.749605  3 O  d -1              27     -0.632221  2 O  pz         
-    41     -0.632221  3 O  pz                48      0.629560  4 C  s          
+    52      1.152434  4 C  s                 58     -0.974814  4 C  d  0       
+    60     -0.920327  4 C  d  2              24     -0.835986  2 O  s          
+    38     -0.835986  3 O  s                 29     -0.749118  2 O  d -1       
+    43      0.749118  3 O  d -1              27     -0.632615  2 O  pz         
+    41     -0.632615  3 O  pz                48      0.629703  4 C  s          
 
 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.844099D+01  Symmetry=a1
-              MO Center= -1.4D-23, -4.7D-21, -2.0D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.844127D+01  Symmetry=a1
+              MO Center= -1.3D-23,  2.4D-21, -2.0D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997729  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909432D+01  Symmetry=b2
-              MO Center= -1.6D-17,  3.8D-11, -2.5D-02, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909367D+01  Symmetry=b2
+              MO Center= -6.1D-17, -6.0D-11, -2.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703722  2 O  s                 33     -0.703722  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909425D+01  Symmetry=a1
-              MO Center=  7.0D-29, -3.8D-11, -2.5D-02, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909360D+01  Symmetry=a1
+              MO Center=  6.5D-22,  6.0D-11, -2.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703688  2 O  s                 33      0.703688  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.028104D+01  Symmetry=a1
-              MO Center=  5.7D-20, -7.2D-18,  5.9D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.028043D+01  Symmetry=a1
+              MO Center=  4.7D-20, -1.1D-17,  5.9D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995128  4 C  s                 48      0.036564  4 C  s          
+    47      0.995129  4 C  s                 48      0.036574  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.018445D+01  Symmetry=a1
-              MO Center=  4.6D-21,  7.2D-18,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.018404D+01  Symmetry=a1
+              MO Center=  3.8D-21,  3.3D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.995211  5 C  s                 62      0.033795  5 C  s          
+    61      0.995212  5 C  s                 62      0.033790  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.179596D+00  Symmetry=a1
-              MO Center= -3.1D-17,  1.1D-18, -2.0D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.179754D+00  Symmetry=a1
+              MO Center= -7.2D-18,  1.9D-18, -2.0D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026706  1 Na s                  1     -0.246118  1 Na s          
+     2      1.026716  1 Na s                  1     -0.246119  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.113033D+00  Symmetry=a1
-              MO Center=  1.5D-15,  1.9D-16, -1.9D+00, r^2= 3.5D-01
+ Vector    7  Occ=1.000000D+00  E=-1.113130D+00  Symmetry=a1
+              MO Center= -1.0D-16,  5.4D-16, -1.9D+00, r^2= 3.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.980372  1 Na pz                24      0.045710  2 O  s          
-    38      0.045710  3 O  s                 20      0.040672  2 O  s          
-    34      0.040672  3 O  s                 48      0.032914  4 C  s          
+     5      0.980843  1 Na pz                24      0.045093  2 O  s          
+    38      0.045093  3 O  s                 20      0.040003  2 O  s          
+    34      0.040003  3 O  s                 48      0.032365  4 C  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.112347D+00  Symmetry=b1
-              MO Center= -1.2D-15,  3.8D-17, -2.0D+00, r^2= 2.4D-01
+ Vector    8  Occ=1.000000D+00  E=-1.112487D+00  Symmetry=b1
+              MO Center=  1.2D-16, -8.0D-18, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.995976  1 Na px         
+     3      0.995987  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.111394D+00  Symmetry=b2
-              MO Center= -7.1D-17,  3.1D-17, -2.0D+00, r^2= 2.4D-01
+ Vector    9  Occ=1.000000D+00  E=-1.111537D+00  Symmetry=b2
+              MO Center= -6.4D-17, -3.2D-16, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.994623  1 Na py         
+     4      0.994677  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.020472D+00  Symmetry=a1
-              MO Center=  6.4D-17,  9.6D-17,  1.1D-01, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.020372D+00  Symmetry=a1
+              MO Center=  1.6D-17, -2.3D-16,  1.1D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.278331  2 O  s                 34      0.278331  3 O  s          
-    24      0.272965  2 O  s                 38      0.272965  3 O  s          
-    48      0.257391  4 C  s                  5     -0.172448  1 Na pz         
-    47     -0.133285  4 C  s                 19     -0.129015  2 O  s          
-    33     -0.129015  3 O  s                 22      0.098733  2 O  py         
+    20      0.278445  2 O  s                 34      0.278445  3 O  s          
+    24      0.273094  2 O  s                 38      0.273094  3 O  s          
+    48      0.257649  4 C  s                  5     -0.169876  1 Na pz         
+    47     -0.133380  4 C  s                 19     -0.129084  2 O  s          
+    33     -0.129084  3 O  s                 22      0.098879  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.288229D-01  Symmetry=b2
-              MO Center=  5.7D-16, -1.4D-15,  1.3D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.285059D-01  Symmetry=b2
+              MO Center= -5.1D-16,  9.0D-16,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.337452  2 O  s                 38     -0.337452  3 O  s          
-    20      0.330263  2 O  s                 34     -0.330263  3 O  s          
-    50     -0.256418  4 C  py                19     -0.151579  2 O  s          
-    33      0.151579  3 O  s                 22      0.075873  2 O  py         
-    36      0.075873  3 O  py                23      0.051337  2 O  pz         
+    24      0.337196  2 O  s                 38     -0.337196  3 O  s          
+    20      0.330258  2 O  s                 34     -0.330258  3 O  s          
+    50     -0.256842  4 C  py                19     -0.151582  2 O  s          
+    33      0.151582  3 O  s                 22      0.075901  2 O  py         
+    36      0.075901  3 O  py                23      0.051450  2 O  pz         
 
- Vector   12  Occ=1.000000D+00  E=-6.824423D-01  Symmetry=a1
-              MO Center= -2.4D-16,  2.4D-15,  1.7D+00, r^2= 1.4D+00
+ Vector   12  Occ=1.000000D+00  E=-6.817390D-01  Symmetry=a1
+              MO Center=  6.0D-17,  3.4D-16,  1.7D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.357018  5 C  s                 66      0.310858  5 C  s          
-    51      0.224967  4 C  pz                61     -0.182460  5 C  s          
-    48      0.141755  4 C  s                 75      0.127280  6 H  s          
-    77      0.127280  7 H  s                 24     -0.118467  2 O  s          
-    38     -0.118467  3 O  s                 52      0.109831  4 C  s          
+    62      0.357197  5 C  s                 66      0.310849  5 C  s          
+    51      0.224666  4 C  pz                61     -0.182511  5 C  s          
+    48      0.141465  4 C  s                 75      0.127518  6 H  s          
+    77      0.127518  7 H  s                 24     -0.117920  2 O  s          
+    38     -0.117920  3 O  s                 52      0.109642  4 C  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.063142D-01  Symmetry=a1
-              MO Center= -1.0D-18,  8.5D-16,  1.2D+00, r^2= 2.8D+00
+ Vector   13  Occ=1.000000D+00  E=-5.058069D-01  Symmetry=a1
+              MO Center=  8.1D-19,  3.2D-16,  1.2D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65     -0.292659  5 C  pz                48      0.271361  4 C  s          
-    52      0.236351  4 C  s                 24     -0.224942  2 O  s          
-    38     -0.224942  3 O  s                 20     -0.144245  2 O  s          
-    34     -0.144245  3 O  s                 75     -0.143297  6 H  s          
-    77     -0.143297  7 H  s                 22      0.140825  2 O  py         
+    65     -0.292451  5 C  pz                48      0.271588  4 C  s          
+    52      0.234252  4 C  s                 24     -0.224864  2 O  s          
+    38     -0.224864  3 O  s                 20     -0.144245  2 O  s          
+    34     -0.144245  3 O  s                 75     -0.143001  6 H  s          
+    77     -0.143001  7 H  s                 22      0.140834  2 O  py         
 
- Vector   14  Occ=1.000000D+00  E=-4.369922D-01  Symmetry=b2
-              MO Center= -3.0D-16,  2.5D-13,  1.3D+00, r^2= 2.9D+00
+ Vector   14  Occ=1.000000D+00  E=-4.365546D-01  Symmetry=b2
+              MO Center= -2.2D-16,  9.5D-14,  1.3D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.343089  5 C  py                50      0.238580  4 C  py         
-    23     -0.181143  2 O  pz                37      0.181143  3 O  pz         
-    24      0.176518  2 O  s                 38     -0.176518  3 O  s          
-    75     -0.176473  6 H  s                 77      0.176473  7 H  s          
-    68      0.147992  5 C  py                22     -0.138921  2 O  py         
+    64      0.342884  5 C  py                50      0.238567  4 C  py         
+    23     -0.181247  2 O  pz                37      0.181247  3 O  pz         
+    24      0.176234  2 O  s                 38     -0.176234  3 O  s          
+    75     -0.176525  6 H  s                 77      0.176525  7 H  s          
+    68      0.147579  5 C  py                22     -0.139101  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.329315D-01  Symmetry=a1
-              MO Center=  1.4D-15, -2.5D-13,  5.5D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.325171D-01  Symmetry=a1
+              MO Center= -1.1D-15, -9.2D-14,  5.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.349540  4 C  pz                22     -0.298912  2 O  py         
-    36      0.298912  3 O  py                65     -0.234966  5 C  pz         
-    24      0.200184  2 O  s                 38      0.200184  3 O  s          
-    26     -0.175021  2 O  py                40      0.175021  3 O  py         
-    69     -0.124570  5 C  pz                20      0.109262  2 O  s          
+    51      0.349517  4 C  pz                22     -0.299082  2 O  py         
+    36      0.299082  3 O  py                65     -0.234721  5 C  pz         
+    24      0.200073  2 O  s                 38      0.200073  3 O  s          
+    26     -0.175208  2 O  py                40      0.175208  3 O  py         
+    69     -0.125258  5 C  pz                20      0.109202  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-3.923968D-01  Symmetry=b1
-              MO Center= -1.3D-15, -1.9D-15,  2.8D-01, r^2= 1.6D+00
+ Vector   16  Occ=1.000000D+00  E=-3.919000D-01  Symmetry=b1
+              MO Center=  6.5D-16, -2.2D-15,  2.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.382351  4 C  px                21      0.310753  2 O  px         
-    35      0.310753  3 O  px                53      0.208256  4 C  px         
-    25      0.194606  2 O  px                39      0.194606  3 O  px         
-    63      0.087427  5 C  px                67      0.048879  5 C  px         
+    49      0.382274  4 C  px                21      0.311146  2 O  px         
+    35      0.311146  3 O  px                53      0.206892  4 C  px         
+    25      0.195168  2 O  px                39      0.195168  3 O  px         
+    63      0.087086  5 C  px                67      0.048886  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.846455D-01  Symmetry=b2
-              MO Center= -1.1D-15, -1.8D-15,  9.9D-01, r^2= 3.2D+00
+ Vector   17  Occ=1.000000D+00  E=-3.844117D-01  Symmetry=b2
+              MO Center=  5.9D-30, -6.1D-17,  9.9D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64     -0.288384  5 C  py                50      0.280953  4 C  py         
-    22     -0.241361  2 O  py                36     -0.241361  3 O  py         
-    23     -0.180596  2 O  pz                37      0.180596  3 O  pz         
-    75      0.175417  6 H  s                 77     -0.175417  7 H  s          
-    76      0.173385  6 H  s                 78     -0.173385  7 H  s          
+    64     -0.288523  5 C  py                50      0.280774  4 C  py         
+    22     -0.241065  2 O  py                36     -0.241065  3 O  py         
+    23     -0.180702  2 O  pz                37      0.180702  3 O  pz         
+    75      0.175568  6 H  s                 77     -0.175568  7 H  s          
+    76      0.173897  6 H  s                 78     -0.173897  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.622606D-01  Symmetry=a1
-              MO Center= -6.5D-17,  4.3D-15,  2.0D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.617783D-01  Symmetry=a1
+              MO Center=  7.7D-17,  1.0D-14,  2.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.403449  2 O  pz                37      0.403449  3 O  pz         
-    27      0.281835  2 O  pz                41      0.281835  3 O  pz         
-    65      0.234630  5 C  pz                66     -0.220344  5 C  s          
-     6     -0.188627  1 Na s                 51     -0.144032  4 C  pz         
-    69      0.101588  5 C  pz                 9     -0.099514  1 Na pz         
+    23      0.403119  2 O  pz                37      0.403119  3 O  pz         
+    27      0.281577  2 O  pz                41      0.281577  3 O  pz         
+    65      0.234954  5 C  pz                66     -0.220556  5 C  s          
+     6     -0.188644  1 Na s                 51     -0.143965  4 C  pz         
+    69      0.102427  5 C  pz                 9     -0.099913  1 Na pz         
 
- Vector   19  Occ=1.000000D+00  E=-2.485420D-01  Symmetry=a2
-              MO Center= -2.3D-15,  4.8D-15, -1.3D-02, r^2= 1.9D+00
+ Vector   19  Occ=1.000000D+00  E=-2.481329D-01  Symmetry=a2
+              MO Center=  1.0D-15,  1.2D-15, -1.2D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.451904  2 O  px                35     -0.451904  3 O  px         
-    25      0.361393  2 O  px                39     -0.361393  3 O  px         
-    56     -0.042072  4 C  d -2       
+    21      0.451916  2 O  px                35     -0.451916  3 O  px         
+    25      0.361460  2 O  px                39     -0.361460  3 O  px         
+    56     -0.042077  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.416055D-01  Symmetry=b2
-              MO Center=  2.7D-15, -1.0D-14,  7.3D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.409218D-01  Symmetry=b2
+              MO Center= -3.2D-16, -1.6D-14,  7.3D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.332634  2 O  pz                37      0.332634  3 O  pz         
-    22      0.323640  2 O  py                36      0.323640  3 O  py         
-    26      0.261737  2 O  py                40      0.261737  3 O  py         
-    27     -0.226329  2 O  pz                41      0.226329  3 O  pz         
-    54      0.146502  4 C  py                 8     -0.072087  1 Na py         
+    23     -0.332492  2 O  pz                37      0.332492  3 O  pz         
+    22      0.323943  2 O  py                36      0.323943  3 O  py         
+    26      0.261825  2 O  py                40      0.261825  3 O  py         
+    27     -0.226262  2 O  pz                41      0.226262  3 O  pz         
+    54      0.146379  4 C  py                 8     -0.072187  1 Na py         
 
- Vector   21  Occ=0.000000D+00  E=-9.116716D-02  Symmetry=b1
-              MO Center=  3.4D-15, -3.5D-15,  1.5D+00, r^2= 2.1D+00
+ Vector   21  Occ=0.000000D+00  E=-9.045771D-02  Symmetry=b1
+              MO Center= -8.0D-17, -6.6D-16,  1.5D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67      0.489035  5 C  px                63      0.451179  5 C  px         
-    21     -0.214501  2 O  px                35     -0.214501  3 O  px         
-    25     -0.183801  2 O  px                39     -0.183801  3 O  px         
-    49      0.163189  4 C  px                53      0.104046  4 C  px         
-     7     -0.082546  1 Na px                59     -0.034579  4 C  d  1       
+    67      0.490194  5 C  px                63      0.451660  5 C  px         
+    21     -0.213650  2 O  px                35     -0.213650  3 O  px         
+    25     -0.183072  2 O  px                39     -0.183072  3 O  px         
+    49      0.162912  4 C  px                53      0.102972  4 C  px         
+     7     -0.082144  1 Na px                59     -0.034523  4 C  d  1       
 
- Vector   22  Occ=0.000000D+00  E=-3.423109D-03  Symmetry=a1
-              MO Center=  5.7D-15,  6.5D-15, -2.3D+00, r^2= 9.1D+00
+ Vector   22  Occ=0.000000D+00  E=-3.457304D-03  Symmetry=a1
+              MO Center=  1.2D-16, -4.7D-17, -2.3D+00, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.156027  1 Na s                  2     -0.198459  1 Na s          
-    66     -0.184277  5 C  s                 24     -0.133903  2 O  s          
-    38     -0.133903  3 O  s                  9     -0.114353  1 Na pz         
-     6     -0.109038  1 Na s                 23      0.067794  2 O  pz         
-    37      0.067794  3 O  pz                20     -0.059721  2 O  s          
+    10      1.150710  1 Na s                  2     -0.198244  1 Na s          
+    66     -0.182708  5 C  s                 24     -0.131311  2 O  s          
+    38     -0.131311  3 O  s                  9     -0.113667  1 Na pz         
+     6     -0.104448  1 Na s                 23      0.068060  2 O  pz         
+    37      0.068060  3 O  pz                20     -0.059158  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.874150D-02  Symmetry=b1
-              MO Center= -1.0D-15,  1.9D-16, -2.0D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.887291D-02  Symmetry=b1
+              MO Center=  1.6D-15,  8.6D-16, -2.0D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.031074  1 Na px                49     -0.135193  4 C  px         
-    53     -0.130761  4 C  px                67      0.059453  5 C  px         
-     3     -0.057244  1 Na px                 7     -0.039369  1 Na px         
-    63      0.027019  5 C  px         
+    11      1.031067  1 Na px                49     -0.134413  4 C  px         
+    53     -0.130900  4 C  px                67      0.059346  5 C  px         
+     3     -0.057291  1 Na px                 7     -0.039280  1 Na px         
+    63      0.026941  5 C  px         
 
- Vector   24  Occ=0.000000D+00  E= 2.929882D-02  Symmetry=b2
-              MO Center=  3.7D-16,  1.4D-14, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.926401D-02  Symmetry=b2
+              MO Center= -1.5D-17,  4.0D-17, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.089743  1 Na py                24      0.114669  2 O  s          
-    38     -0.114669  3 O  s                  8     -0.095437  1 Na py         
-    50      0.053784  4 C  py                26     -0.051484  2 O  py         
-    40     -0.051484  3 O  py                20      0.048662  2 O  s          
-    22     -0.048827  2 O  py                34     -0.048662  3 O  s          
+    12      1.089343  1 Na py                24      0.114294  2 O  s          
+    38     -0.114294  3 O  s                  8     -0.094774  1 Na py         
+    50      0.053774  4 C  py                26     -0.051479  2 O  py         
+    40     -0.051479  3 O  py                22     -0.048835  2 O  py         
+    36     -0.048835  3 O  py                20      0.048590  2 O  s          
 
- Vector   25  Occ=0.000000D+00  E= 3.543352D-02  Symmetry=a1
-              MO Center= -7.2D-15, -2.0D-14, -1.6D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.569386D-02  Symmetry=a1
+              MO Center= -7.3D-16,  2.1D-16, -1.6D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.229822  1 Na pz                10      0.464953  1 Na s          
-     6     -0.369421  1 Na s                 66     -0.245353  5 C  s          
-     9     -0.239951  1 Na pz                24     -0.178465  2 O  s          
-    38     -0.178465  3 O  s                 55     -0.124501  4 C  pz         
-    69     -0.089041  5 C  pz                52     -0.082427  4 C  s          
+    13      1.229860  1 Na pz                10      0.473238  1 Na s          
+     6     -0.367539  1 Na s                 66     -0.247530  5 C  s          
+     9     -0.238715  1 Na pz                24     -0.178318  2 O  s          
+    38     -0.178318  3 O  s                 55     -0.120738  4 C  pz         
+    69     -0.087327  5 C  pz                52     -0.086579  4 C  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.012042D-01  Symmetry=b1
-              MO Center=  5.5D-16,  5.6D-16,  7.5D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 1.020881D-01  Symmetry=b1
+              MO Center=  2.1D-16,  1.5D-15,  7.5D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.616575  4 C  px                49      0.556592  4 C  px         
-    67     -0.479712  5 C  px                25     -0.325880  2 O  px         
-    39     -0.325880  3 O  px                21     -0.276625  2 O  px         
-    35     -0.276625  3 O  px                63     -0.271609  5 C  px         
-    11      0.224472  1 Na px                 7     -0.140008  1 Na px         
+    53      0.616415  4 C  px                49      0.557681  4 C  px         
+    67     -0.478678  5 C  px                25     -0.326264  2 O  px         
+    39     -0.326264  3 O  px                21     -0.276589  2 O  px         
+    35     -0.276589  3 O  px                63     -0.270540  5 C  px         
+    11      0.225296  1 Na px                 7     -0.142168  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.336565D-01  Symmetry=a1
-              MO Center=  7.3D-16, -1.5D-15, -3.0D+00, r^2= 9.4D+00
+ Vector   27  Occ=0.000000D+00  E= 1.334549D-01  Symmetry=a1
+              MO Center= -1.4D-15,  3.9D-18, -3.0D+00, r^2= 9.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.970089  1 Na s                 10     -1.698653  1 Na s          
-     9     -0.451179  1 Na pz                13      0.376928  1 Na pz         
-    66      0.109591  5 C  s                  5      0.080952  1 Na pz         
-    23      0.074050  2 O  pz                37      0.074050  3 O  pz         
-    27      0.073274  2 O  pz                41      0.073274  3 O  pz         
+     6      1.969553  1 Na s                 10     -1.699841  1 Na s          
+     9     -0.452775  1 Na pz                13      0.376971  1 Na pz         
+    66      0.106348  5 C  s                  5      0.081105  1 Na pz         
+    23      0.073548  2 O  pz                37      0.073548  3 O  pz         
+    27      0.072532  2 O  pz                41      0.072532  3 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.613055D-01  Symmetry=a1
-              MO Center= -7.5D-16, -4.1D-16,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.614733D-01  Symmetry=a1
+              MO Center=  5.6D-16, -3.2D-14,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.765125  5 C  s                 76     -1.441125  6 H  s          
-    78     -1.441125  7 H  s                 69      0.811586  5 C  pz         
-    10      0.307933  1 Na s                 65      0.254320  5 C  pz         
-    13      0.216261  1 Na pz                62      0.177663  5 C  s          
-     9      0.151066  1 Na pz                 6     -0.130652  1 Na s          
+    66      1.770629  5 C  s                 76     -1.439649  6 H  s          
+    78     -1.439649  7 H  s                 69      0.804498  5 C  pz         
+    10      0.306037  1 Na s                 65      0.254495  5 C  pz         
+    13      0.216787  1 Na pz                62      0.177583  5 C  s          
+     9      0.148131  1 Na pz                 6     -0.129417  1 Na s          
 
- Vector   29  Occ=0.000000D+00  E= 1.700009D-01  Symmetry=b2
-              MO Center=  1.7D-16,  3.7D-15,  7.7D-01, r^2= 9.8D+00
+ Vector   29  Occ=0.000000D+00  E= 1.701920D-01  Symmetry=b2
+              MO Center= -1.2D-18,  2.6D-14,  7.6D-01, r^2= 9.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.215894  6 H  s                 78     -1.215894  7 H  s          
-    68      1.105706  5 C  py                 8      0.897889  1 Na py         
-    12     -0.511547  1 Na py                64      0.322521  5 C  py         
-     4     -0.140232  1 Na py                54     -0.127102  4 C  py         
-    50      0.111979  4 C  py                24      0.091652  2 O  s          
+    76      1.213379  6 H  s                 78     -1.213379  7 H  s          
+    68      1.103980  5 C  py                 8      0.901269  1 Na py         
+    12     -0.514108  1 Na py                64      0.321757  5 C  py         
+     4     -0.140843  1 Na py                54     -0.127516  4 C  py         
+    50      0.111222  4 C  py                24      0.090671  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.782560D-01  Symmetry=b1
-              MO Center= -2.6D-15,  2.6D-16, -1.9D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.784118D-01  Symmetry=b1
+              MO Center= -5.1D-16,  7.9D-16, -1.9D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.383805  1 Na px                11     -0.860017  1 Na px         
-     3     -0.222866  1 Na px                25     -0.099746  2 O  px         
-    39     -0.099746  3 O  px                21     -0.093976  2 O  px         
-    35     -0.093976  3 O  px                53      0.051595  4 C  px         
-    63      0.042107  5 C  px                49      0.025269  4 C  px         
+     7      1.383274  1 Na px                11     -0.859910  1 Na px         
+     3     -0.222799  1 Na px                25     -0.099675  2 O  px         
+    39     -0.099675  3 O  px                21     -0.094063  2 O  px         
+    35     -0.094063  3 O  px                53      0.053155  4 C  px         
+    63      0.041459  5 C  px                49      0.026728  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.020131D-01  Symmetry=b2
-              MO Center=  7.9D-17,  6.7D-17, -3.3D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.020089D-01  Symmetry=b2
+              MO Center= -1.8D-15,  7.7D-15, -3.1D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.140071  1 Na py                76     -1.056271  6 H  s          
-    78      1.056271  7 H  s                 68     -0.930856  5 C  py         
-    12     -0.675729  1 Na py                64     -0.284590  5 C  py         
-     4     -0.170131  1 Na py                24      0.153411  2 O  s          
-    38     -0.153411  3 O  s                 54      0.144749  4 C  py         
+     8      1.136198  1 Na py                76     -1.061440  6 H  s          
+    78      1.061440  7 H  s                 68     -0.936558  5 C  py         
+    12     -0.674240  1 Na py                64     -0.285742  5 C  py         
+     4     -0.169764  1 Na py                24      0.154283  2 O  s          
+    38     -0.154283  3 O  s                 54      0.148414  4 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.360922D-01  Symmetry=a1
-              MO Center=  6.0D-16, -7.0D-15, -9.3D-01, r^2= 8.2D+00
+ Vector   32  Occ=0.000000D+00  E= 2.359608D-01  Symmetry=a1
+              MO Center= -9.0D-16, -9.3D-15, -9.5D-01, r^2= 8.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.492830  1 Na pz                52      1.252467  4 C  s          
-    66     -1.249024  5 C  s                  6      0.949352  1 Na s          
-    69      0.837303  5 C  pz                55      0.830296  4 C  pz         
-    13     -0.744985  1 Na pz                10     -0.549790  1 Na s          
-    24     -0.365574  2 O  s                 38     -0.365574  3 O  s          
+     9      1.491596  1 Na pz                52      1.236133  4 C  s          
+    66     -1.238511  5 C  s                  6      0.949081  1 Na s          
+    69      0.832242  5 C  pz                55      0.827766  4 C  pz         
+    13     -0.744383  1 Na pz                10     -0.549540  1 Na s          
+    24     -0.359281  2 O  s                 38     -0.359281  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.845817D-01  Symmetry=a1
-              MO Center= -4.2D-16, -2.5D-16,  8.7D-01, r^2= 5.2D+00
+ Vector   33  Occ=0.000000D+00  E= 2.846493D-01  Symmetry=a1
+              MO Center=  9.1D-17,  4.8D-16,  8.9D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.917332  4 C  s                 69      1.867715  5 C  pz         
-    66     -1.451757  5 C  s                 55      1.050151  4 C  pz         
-     9     -0.692193  1 Na pz                 6     -0.429243  1 Na s          
-    27     -0.362435  2 O  pz                41     -0.362435  3 O  pz         
-    76     -0.359281  6 H  s                 78     -0.359281  7 H  s          
+    52      2.914070  4 C  s                 69      1.876442  5 C  pz         
+    66     -1.456892  5 C  s                 55      1.062417  4 C  pz         
+     9     -0.681509  1 Na pz                 6     -0.423482  1 Na s          
+    27     -0.362023  2 O  pz                41     -0.362023  3 O  pz         
+    76     -0.360238  6 H  s                 78     -0.360238  7 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 3.722581D-01  Symmetry=a1
-              MO Center= -1.0D-15, -1.4D-13, -1.6D-02, r^2= 3.7D+00
+ Vector   34  Occ=0.000000D+00  E= 3.734126D-01  Symmetry=a1
+              MO Center=  2.1D-16, -1.1D-13, -3.0D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.994218  4 C  pz                52     -1.310139  4 C  s          
-    66     -1.077098  5 C  s                 69      1.080190  5 C  pz         
-    24      1.011072  2 O  s                 38      1.011072  3 O  s          
-    26      0.759148  2 O  py                40     -0.759148  3 O  py         
-    51      0.438122  4 C  pz                 9      0.302686  1 Na pz         
+    55      1.987170  4 C  pz                52     -1.334600  4 C  s          
+    66     -1.063108  5 C  s                 69      1.065486  5 C  pz         
+    24      1.017520  2 O  s                 38      1.017520  3 O  s          
+    26      0.760490  2 O  py                40     -0.760490  3 O  py         
+    51      0.432839  4 C  pz                 9      0.296324  1 Na pz         
 
- Vector   35  Occ=0.000000D+00  E= 3.812574D-01  Symmetry=b2
-              MO Center=  7.9D-17,  1.5D-13,  6.8D-01, r^2= 4.7D+00
+ Vector   35  Occ=0.000000D+00  E= 3.818254D-01  Symmetry=b2
+              MO Center= -7.0D-18,  1.3D-13,  6.7D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.548206  4 C  py                24      1.529143  2 O  s          
-    38     -1.529143  3 O  s                 68     -0.990155  5 C  py         
-    76     -0.810800  6 H  s                 78      0.810800  7 H  s          
-    26      0.489230  2 O  py                40      0.489230  3 O  py         
-    27      0.465483  2 O  pz                41     -0.465483  3 O  pz         
+    54      2.545994  4 C  py                24      1.529510  2 O  s          
+    38     -1.529510  3 O  s                 68     -0.987221  5 C  py         
+    76     -0.807411  6 H  s                 78      0.807411  7 H  s          
+    26      0.488348  2 O  py                40      0.488348  3 O  py         
+    27      0.465018  2 O  pz                41     -0.465018  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.144574D-01  Symmetry=a2
-              MO Center= -7.1D-16,  1.2D-15, -1.9D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.144923D-01  Symmetry=a2
+              MO Center=  1.5D-15,  1.8D-16, -2.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.998699  1 Na d -2              21      0.097656  2 O  px         
-    35     -0.097656  3 O  px                25      0.028561  2 O  px         
-    39     -0.028561  3 O  px         
+    14      0.998524  1 Na d -2              21      0.097330  2 O  px         
+    35     -0.097330  3 O  px                25      0.027809  2 O  px         
+    39     -0.027809  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.199985D-01  Symmetry=b1
-              MO Center=  1.1D-15,  3.2D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.198897D-01  Symmetry=b1
+              MO Center= -3.5D-15,  3.1D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.965487  1 Na d  1              53     -0.252824  4 C  px         
-    49      0.227788  4 C  px                21      0.140381  2 O  px         
-    35      0.140381  3 O  px                25      0.110576  2 O  px         
-    39      0.110576  3 O  px                67      0.055907  5 C  px         
-    31     -0.028639  2 O  d  1              45     -0.028639  3 O  d  1       
+    17      0.965601  1 Na d  1              53     -0.251524  4 C  px         
+    49      0.225314  4 C  px                21      0.140595  2 O  px         
+    35      0.140595  3 O  px                25      0.109653  2 O  px         
+    39      0.109653  3 O  px                67      0.056334  5 C  px         
+    31     -0.028673  2 O  d  1              45     -0.028673  3 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.213038D-01  Symmetry=a1
-              MO Center= -1.9D-17, -5.7D-15, -1.6D+00, r^2= 4.1D+00
+ Vector   38  Occ=0.000000D+00  E= 4.214735D-01  Symmetry=a1
+              MO Center=  4.4D-15, -2.7D-15, -1.6D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.923635  1 Na d  2              55      0.766009  4 C  pz         
-    69      0.718381  5 C  pz                66     -0.565496  5 C  s          
-    24      0.324839  2 O  s                 38      0.324839  3 O  s          
-    51      0.261298  4 C  pz                16      0.256643  1 Na d  0       
-    26      0.238103  2 O  py                40     -0.238103  3 O  py         
+    18      0.922346  1 Na d  2              55      0.777642  4 C  pz         
+    69      0.721284  5 C  pz                66     -0.566918  5 C  s          
+    24      0.333343  2 O  s                 38      0.333343  3 O  s          
+    51      0.263802  4 C  pz                16      0.253473  1 Na d  0       
+    26      0.244987  2 O  py                40     -0.244987  3 O  py         
 
- Vector   39  Occ=0.000000D+00  E= 5.444662D-01  Symmetry=b2
-              MO Center=  1.6D-16, -2.7D-14, -1.5D+00, r^2= 4.2D+00
+ Vector   39  Occ=0.000000D+00  E= 5.436521D-01  Symmetry=b2
+              MO Center=  2.1D-16, -2.7D-14, -1.5D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.195921  1 Na d -1              54     -0.920088  4 C  py         
-     8      0.459283  1 Na py                27     -0.414881  2 O  pz         
-    41      0.414881  3 O  pz                23     -0.242477  2 O  pz         
-    37      0.242477  3 O  pz                76      0.215756  6 H  s          
-    78     -0.215756  7 H  s                 24     -0.168183  2 O  s          
+    15      1.191703  1 Na d -1              54     -0.935601  4 C  py         
+     8      0.453443  1 Na py                27     -0.414635  2 O  pz         
+    41      0.414635  3 O  pz                23     -0.242648  2 O  pz         
+    37      0.242648  3 O  pz                76      0.217841  6 H  s          
+    78     -0.217841  7 H  s                 24     -0.180645  2 O  s          
 
- Vector   40  Occ=0.000000D+00  E= 5.693140D-01  Symmetry=a1
-              MO Center=  1.4D-17,  3.4D-14, -1.1D+00, r^2= 4.6D+00
+ Vector   40  Occ=0.000000D+00  E= 5.686703D-01  Symmetry=a1
+              MO Center= -9.7D-17,  3.7D-14, -1.1D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.127396  1 Na d  0               9      1.052759  1 Na pz         
-     6      0.838996  1 Na s                 69      0.836158  5 C  pz         
-    55      0.640472  4 C  pz                48     -0.435710  4 C  s          
-    18     -0.379571  1 Na d  2              66     -0.349894  5 C  s          
-    52      0.343097  4 C  s                 24     -0.306307  2 O  s          
+    16      1.125789  1 Na d  0               9      1.046510  1 Na pz         
+     6      0.828821  1 Na s                 69      0.826553  5 C  pz         
+    55      0.634294  4 C  pz                48     -0.432131  4 C  s          
+    18     -0.377582  1 Na d  2              66     -0.342434  5 C  s          
+    52      0.326733  4 C  s                 27      0.304153  2 O  pz         
 
- Vector   41  Occ=0.000000D+00  E= 5.901336D-01  Symmetry=b1
-              MO Center= -5.6D-17, -3.5D-16,  1.4D+00, r^2= 2.8D+00
+ Vector   41  Occ=0.000000D+00  E= 5.910300D-01  Symmetry=b1
+              MO Center= -7.6D-17, -1.1D-16,  1.4D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.884851  5 C  px                53     -0.693445  4 C  px         
-    67     -0.693591  5 C  px                49      0.579987  4 C  px         
-    17     -0.202845  1 Na d  1              11      0.145693  1 Na px         
-    25      0.062180  2 O  px                39      0.062180  3 O  px         
-    21      0.059562  2 O  px                35      0.059562  3 O  px         
+    63      0.887769  5 C  px                67     -0.698591  5 C  px         
+    53     -0.686461  4 C  px                49      0.576399  4 C  px         
+    17     -0.199662  1 Na d  1              11      0.145133  1 Na px         
+    25      0.061208  2 O  px                39      0.061208  3 O  px         
+    21      0.059994  2 O  px                35      0.059994  3 O  px         
 
- Vector   42  Occ=0.000000D+00  E= 5.924725D-01  Symmetry=a1
-              MO Center= -3.5D-16,  6.1D-15,  1.7D+00, r^2= 2.7D+00
+ Vector   42  Occ=0.000000D+00  E= 5.922298D-01  Symmetry=a1
+              MO Center= -8.7D-17,  7.3D-15,  1.7D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.550026  5 C  pz                52      1.035716  4 C  s          
-    65     -0.843550  5 C  pz                55      0.712571  4 C  pz         
-    51     -0.587430  4 C  pz                66     -0.287949  5 C  s          
-    75     -0.281959  6 H  s                 77     -0.281959  7 H  s          
-    76     -0.190676  6 H  s                 78     -0.190676  7 H  s          
+    69      1.550422  5 C  pz                52      1.053293  4 C  s          
+    65     -0.842797  5 C  pz                55      0.710748  4 C  pz         
+    51     -0.588755  4 C  pz                66     -0.283126  5 C  s          
+    75     -0.284295  6 H  s                 77     -0.284295  7 H  s          
+    76     -0.190268  6 H  s                 78     -0.190268  7 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.353824D-01  Symmetry=b2
-              MO Center= -1.8D-17,  1.1D-14,  6.2D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.368402D-01  Symmetry=b2
+              MO Center= -4.0D-17,  9.2D-15,  6.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.179730  4 C  py                50     -1.044640  4 C  py         
-    24      0.421735  2 O  s                 38     -0.421735  3 O  s          
-    22     -0.251354  2 O  py                36     -0.251354  3 O  py         
-    68      0.249871  5 C  py                76      0.190114  6 H  s          
-    78     -0.190114  7 H  s                 57     -0.128880  4 C  d -1       
+    54      1.174104  4 C  py                50     -1.045234  4 C  py         
+    24      0.419756  2 O  s                 38     -0.419756  3 O  s          
+    22     -0.251639  2 O  py                36     -0.251639  3 O  py         
+    68      0.248853  5 C  py                76      0.190433  6 H  s          
+    78     -0.190433  7 H  s                 57     -0.129466  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.772310D-01  Symmetry=b1
-              MO Center= -2.1D-16, -5.7D-16,  1.2D+00, r^2= 3.4D+00
+ Vector   44  Occ=0.000000D+00  E= 6.777374D-01  Symmetry=b1
+              MO Center= -1.5D-16, -3.9D-16,  1.2D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.523393  4 C  px                67     -1.115412  5 C  px         
-    49     -0.789211  4 C  px                63      0.650638  5 C  px         
-    17      0.337495  1 Na d  1              25     -0.196623  2 O  px         
-    39     -0.196623  3 O  px                 7     -0.181672  1 Na px         
-    59     -0.046088  4 C  d  1              28     -0.043051  2 O  d -2       
+    53      1.525351  4 C  px                67     -1.111443  5 C  px         
+    49     -0.791459  4 C  px                63      0.646916  5 C  px         
+    17      0.336592  1 Na d  1              25     -0.196937  2 O  px         
+    39     -0.196937  3 O  px                 7     -0.180412  1 Na px         
+    59     -0.045833  4 C  d  1              28     -0.043195  2 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 7.015798D-01  Symmetry=a1
-              MO Center=  3.6D-16, -1.6D-14,  1.3D+00, r^2= 3.3D+00
+ Vector   45  Occ=0.000000D+00  E= 7.023074D-01  Symmetry=a1
+              MO Center=  3.6D-17, -1.7D-14,  1.3D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.558116  4 C  s                 48     -1.005155  4 C  s          
-    66      0.858222  5 C  s                 62     -0.853203  5 C  s          
-    75     -0.442481  6 H  s                 77     -0.442481  7 H  s          
-    16     -0.299258  1 Na d  0              55      0.279622  4 C  pz         
-    65      0.275843  5 C  pz                10     -0.270023  1 Na s          
+    52      1.542756  4 C  s                 48     -1.005155  4 C  s          
+    66      0.866681  5 C  s                 62     -0.852992  5 C  s          
+    75     -0.442147  6 H  s                 77     -0.442147  7 H  s          
+    16     -0.297553  1 Na d  0              65      0.280418  5 C  pz         
+    10     -0.269781  1 Na s                 55      0.265450  4 C  pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.385012D-01  Symmetry=b2
-              MO Center= -3.2D-17,  5.2D-15,  2.1D+00, r^2= 3.0D+00
+ Vector   46  Occ=0.000000D+00  E= 8.389279D-01  Symmetry=b2
+              MO Center=  7.7D-18,  7.1D-15,  2.1D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.527302  5 C  py                54     -2.531253  4 C  py         
-    76      1.950477  6 H  s                 78     -1.950477  7 H  s          
-    64     -1.154696  5 C  py                24     -1.111909  2 O  s          
-    38      1.111909  3 O  s                 27     -0.416917  2 O  pz         
-    41      0.416917  3 O  pz                26     -0.327275  2 O  py         
+    68      3.523922  5 C  py                54     -2.525477  4 C  py         
+    76      1.948452  6 H  s                 78     -1.948452  7 H  s          
+    64     -1.154978  5 C  py                24     -1.111478  2 O  s          
+    38      1.111478  3 O  s                 27     -0.416332  2 O  pz         
+    41      0.416332  3 O  pz                26     -0.327809  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 9.033998D-01  Symmetry=a1
-              MO Center=  3.0D-16,  1.0D-13,  5.0D-01, r^2= 4.5D+00
+ Vector   47  Occ=0.000000D+00  E= 9.027782D-01  Symmetry=a1
+              MO Center=  1.4D-17,  1.1D-13,  5.0D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.629140  4 C  s                 55     -2.371764  4 C  pz         
-     9     -1.351972  1 Na pz                48     -1.185334  4 C  s          
-     6     -1.141848  1 Na s                 24     -1.113831  2 O  s          
-    38     -1.113831  3 O  s                 16     -0.855964  1 Na d  0       
-    66      0.840559  5 C  s                 76     -0.585719  6 H  s          
+    52      3.628417  4 C  s                 55     -2.364549  4 C  pz         
+     9     -1.335941  1 Na pz                48     -1.181887  4 C  s          
+     6     -1.123261  1 Na s                 24     -1.120082  2 O  s          
+    38     -1.120082  3 O  s                 16     -0.848590  1 Na d  0       
+    66      0.824617  5 C  s                 76     -0.581737  6 H  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.413948D-01  Symmetry=b2
-              MO Center=  1.3D-15, -2.0D-12,  7.6D-01, r^2= 5.0D+00
+ Vector   48  Occ=0.000000D+00  E= 9.412612D-01  Symmetry=b2
+              MO Center=  8.8D-16, -1.5D-12,  7.6D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.867278  4 C  py                26      0.901194  2 O  py         
-    40      0.901194  3 O  py                24      0.819581  2 O  s          
-    38     -0.819581  3 O  s                 68     -0.784389  5 C  py         
-    75     -0.552469  6 H  s                 77      0.552469  7 H  s          
-    27      0.500174  2 O  pz                41     -0.500174  3 O  pz         
+    54      1.859246  4 C  py                26      0.901509  2 O  py         
+    40      0.901509  3 O  py                24      0.819356  2 O  s          
+    38     -0.819356  3 O  s                 68     -0.776659  5 C  py         
+    75     -0.552018  6 H  s                 77      0.552018  7 H  s          
+    27      0.500214  2 O  pz                41     -0.500214  3 O  pz         
 
- Vector   49  Occ=0.000000D+00  E= 9.442513D-01  Symmetry=a1
-              MO Center=  4.1D-17,  1.9D-12,  9.5D-01, r^2= 5.1D+00
+ Vector   49  Occ=0.000000D+00  E= 9.451569D-01  Symmetry=a1
+              MO Center=  9.9D-18,  1.5D-12,  9.8D-01, r^2= 5.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.167939  4 C  pz                69      1.601763  5 C  pz         
-     9      1.032188  1 Na pz                 6      0.999035  1 Na s          
-    76     -0.874605  6 H  s                 78     -0.874605  7 H  s          
-    52      0.862695  4 C  s                 66     -0.859704  5 C  s          
-    16      0.688586  1 Na d  0              62     -0.649290  5 C  s          
+    55      3.157952  4 C  pz                69      1.593597  5 C  pz         
+     9      1.023397  1 Na pz                 6      0.985018  1 Na s          
+    76     -0.889397  6 H  s                 78     -0.889397  7 H  s          
+    52      0.820599  4 C  s                 66     -0.794570  5 C  s          
+    16      0.685816  1 Na d  0              62     -0.676404  5 C  s          
 
- Vector   50  Occ=0.000000D+00  E= 9.628930D-01  Symmetry=a1
-              MO Center= -1.7D-16, -6.4D-14,  6.3D-01, r^2= 4.7D+00
+ Vector   50  Occ=0.000000D+00  E= 9.629108D-01  Symmetry=a1
+              MO Center=  1.7D-17, -6.6D-14,  6.1D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.293553  4 C  s                 66     -1.761190  5 C  s          
-    26     -1.124425  2 O  py                40      1.124425  3 O  py         
-    62      1.054635  5 C  s                 55     -1.021654  4 C  pz         
-    76      0.732814  6 H  s                 78      0.732814  7 H  s          
-    24     -0.722625  2 O  s                 38     -0.722625  3 O  s          
+    52      2.276474  4 C  s                 66     -1.775009  5 C  s          
+    26     -1.123685  2 O  py                40      1.123685  3 O  py         
+    62      1.041678  5 C  s                 55     -0.953638  4 C  pz         
+    76      0.721005  6 H  s                 78      0.721005  7 H  s          
+    24     -0.711041  2 O  s                 38     -0.711041  3 O  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.920904D-01  Symmetry=a2
-              MO Center= -9.1D-16, -1.5D-14, -3.3D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.923556D-01  Symmetry=a2
+              MO Center= -1.3D-15, -1.6D-14, -3.3D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.803755  2 O  px                39     -0.803755  3 O  px         
-    21     -0.680300  2 O  px                35      0.680300  3 O  px         
-    14      0.223140  1 Na d -2              70     -0.044296  5 C  d -2       
-    28     -0.031685  2 O  d -2              42     -0.031685  3 O  d -2       
+    25      0.803828  2 O  px                39     -0.803828  3 O  px         
+    21     -0.680238  2 O  px                35      0.680238  3 O  px         
+    14      0.222234  1 Na d -2              70     -0.044107  5 C  d -2       
+    28     -0.031984  2 O  d -2              42     -0.031984  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.074266D+00  Symmetry=b2
-              MO Center= -2.5D-16,  6.8D-14,  8.6D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.074876D+00  Symmetry=b2
+              MO Center=  3.8D-16, -1.1D-14,  8.6D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.249742  4 C  py                68     -1.655054  5 C  py         
-    24      0.849482  2 O  s                 38     -0.849482  3 O  s          
-    75     -0.592562  6 H  s                 77      0.592562  7 H  s          
-    26     -0.504144  2 O  py                40     -0.504144  3 O  py         
-    22      0.411918  2 O  py                36      0.411918  3 O  py         
+    54      2.251645  4 C  py                68     -1.660011  5 C  py         
+    24      0.850505  2 O  s                 38     -0.850505  3 O  s          
+    75     -0.593212  6 H  s                 77      0.593212  7 H  s          
+    26     -0.504103  2 O  py                40     -0.504103  3 O  py         
+    22      0.411074  2 O  py                36      0.411074  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.100927D+00  Symmetry=a1
-              MO Center=  6.0D-16, -8.5D-14,  1.3D+00, r^2= 3.9D+00
+ Vector   53  Occ=0.000000D+00  E= 1.101982D+00  Symmetry=a1
+              MO Center= -4.2D-17, -1.6D-14,  1.3D+00, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.328360  5 C  s                 55     -4.688513  4 C  pz         
-    52     -2.916479  4 C  s                 69     -1.817812  5 C  pz         
-    62     -1.546655  5 C  s                 48      1.002568  4 C  s          
-     9     -0.882750  1 Na pz                 6     -0.837406  1 Na s          
-    26     -0.702593  2 O  py                40      0.702593  3 O  py         
+    66      6.329946  5 C  s                 55     -4.698026  4 C  pz         
+    52     -2.935172  4 C  s                 69     -1.825130  5 C  pz         
+    62     -1.544484  5 C  s                 48      1.006595  4 C  s          
+     9     -0.878813  1 Na pz                 6     -0.831167  1 Na s          
+    26     -0.699093  2 O  py                40      0.699093  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.117769D+00  Symmetry=b1
-              MO Center= -1.8D-16,  1.6D-14, -4.7D-02, r^2= 3.0D+00
+ Vector   54  Occ=0.000000D+00  E= 1.118037D+00  Symmetry=b1
+              MO Center=  4.9D-17,  1.7D-14, -4.6D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.060198  2 O  px                39      1.060198  3 O  px         
-    53     -0.806612  4 C  px                21     -0.664966  2 O  px         
-    35     -0.664966  3 O  px                17      0.267190  1 Na d  1       
-     7     -0.211646  1 Na px                67      0.136905  5 C  px         
-    49      0.104730  4 C  px                28     -0.063869  2 O  d -2       
+    25      1.060440  2 O  px                39      1.060440  3 O  px         
+    53     -0.809804  4 C  px                21     -0.664955  2 O  px         
+    35     -0.664955  3 O  px                17      0.266914  1 Na d  1       
+     7     -0.210742  1 Na px                67      0.137870  5 C  px         
+    49      0.105730  4 C  px                28     -0.063504  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.180635D+00  Symmetry=a1
-              MO Center= -5.0D-17, -2.6D-15,  1.3D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.181197D+00  Symmetry=a1
+              MO Center=  4.9D-17, -1.3D-14,  1.3D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.098631  4 C  s                 27     -1.280786  2 O  pz         
-    41     -1.280786  3 O  pz                 6     -0.835743  1 Na s          
-     9     -0.763469  1 Na pz                66     -0.656290  5 C  s          
-    24     -0.624861  2 O  s                 38     -0.624861  3 O  s          
-    23      0.601224  2 O  pz                37      0.601224  3 O  pz         
+    52      2.088202  4 C  s                 27     -1.280041  2 O  pz         
+    41     -1.280041  3 O  pz                 6     -0.841049  1 Na s          
+     9     -0.772132  1 Na pz                24     -0.632116  2 O  s          
+    38     -0.632116  3 O  s                 66     -0.624178  5 C  s          
+    23      0.601350  2 O  pz                37      0.601350  3 O  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.328804D+00  Symmetry=b2
-              MO Center= -9.1D-17, -2.0D-15, -1.7D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.329021D+00  Symmetry=b2
+              MO Center=  5.3D-18,  1.7D-14, -1.7D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.467606  2 O  pz                41     -1.467606  3 O  pz         
-    54      1.326350  4 C  py                 8     -0.762238  1 Na py         
-    15     -0.705434  1 Na d -1              23     -0.651256  2 O  pz         
-    37      0.651256  3 O  pz                68      0.476650  5 C  py         
-    24      0.468597  2 O  s                 38     -0.468597  3 O  s          
+    27      1.463820  2 O  pz                41     -1.463820  3 O  pz         
+    54      1.316650  4 C  py                 8     -0.756576  1 Na py         
+    15     -0.702679  1 Na d -1              23     -0.651194  2 O  pz         
+    37      0.651194  3 O  pz                68      0.481058  5 C  py         
+    24      0.466633  2 O  s                 38     -0.466633  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.398234D+00  Symmetry=b1
-              MO Center=  3.1D-17,  1.0D-13,  9.1D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.398775D+00  Symmetry=b1
+              MO Center=  2.1D-17,  9.9D-14,  9.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.628384  4 C  d  1              73     -0.502128  5 C  d  1       
-    53      0.254099  4 C  px                28      0.236584  2 O  d -2       
-    42     -0.236584  3 O  d -2              17      0.132901  1 Na d  1       
-    63      0.119134  5 C  px                49     -0.108098  4 C  px         
-    25     -0.095242  2 O  px                39     -0.095242  3 O  px         
+    59      0.628298  4 C  d  1              73     -0.501810  5 C  d  1       
+    53      0.255117  4 C  px                28      0.236999  2 O  d -2       
+    42     -0.236999  3 O  d -2              17      0.131581  1 Na d  1       
+    63      0.118431  5 C  px                49     -0.108710  4 C  px         
+    25     -0.096739  2 O  px                39     -0.096739  3 O  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.445588D+00  Symmetry=a2
-              MO Center= -4.0D-18, -4.1D-14,  3.3D-01, r^2= 1.5D+00
+ Vector   58  Occ=0.000000D+00  E= 1.446463D+00  Symmetry=a2
+              MO Center=  5.6D-17, -3.9D-14,  3.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.607640  4 C  d -2              28     -0.292985  2 O  d -2       
-    42     -0.292985  3 O  d -2              31      0.261698  2 O  d  1       
-    45     -0.261698  3 O  d  1              70      0.208163  5 C  d -2       
-    25      0.142518  2 O  px                39     -0.142518  3 O  px         
-    14      0.091247  1 Na d -2              21      0.050659  2 O  px         
+    56      0.607306  4 C  d -2              28     -0.292454  2 O  d -2       
+    42     -0.292454  3 O  d -2              31      0.262422  2 O  d  1       
+    45     -0.262422  3 O  d  1              70      0.208079  5 C  d -2       
+    25      0.141213  2 O  px                39     -0.141213  3 O  px         
+    14      0.090578  1 Na d -2              21      0.051784  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.709997D+00  Symmetry=a2
-              MO Center=  1.7D-16,  3.7D-15,  1.9D+00, r^2= 9.0D-01
+ Vector   59  Occ=0.000000D+00  E= 1.710549D+00  Symmetry=a2
+              MO Center=  6.9D-17,  4.3D-15,  1.9D+00, r^2= 9.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.971709  5 C  d -2              28      0.123194  2 O  d -2       
-    42      0.123194  3 O  d -2              31     -0.081265  2 O  d  1       
-    45      0.081265  3 O  d  1              56     -0.067466  4 C  d -2       
-    21     -0.049411  2 O  px                35      0.049411  3 O  px         
-    25      0.043988  2 O  px                39     -0.043988  3 O  px         
+    70      0.971778  5 C  d -2              28      0.122742  2 O  d -2       
+    42      0.122742  3 O  d -2              31     -0.081508  2 O  d  1       
+    45      0.081508  3 O  d  1              56     -0.067408  4 C  d -2       
+    21     -0.049453  2 O  px                35      0.049453  3 O  px         
+    25      0.044036  2 O  px                39     -0.044036  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.730595D+00  Symmetry=a1
-              MO Center= -1.1D-17,  2.7D-15, -2.0D-01, r^2= 2.9D+00
+ Vector   60  Occ=0.000000D+00  E= 1.731369D+00  Symmetry=a1
+              MO Center=  7.9D-18, -3.3D-15, -1.9D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.466722  2 O  s                 38      2.466722  3 O  s          
-    55      1.685488  4 C  pz                20     -1.114275  2 O  s          
-    34     -1.114275  3 O  s                  9     -0.911880  1 Na pz         
-    26      0.896994  2 O  py                40     -0.896994  3 O  py         
-     6     -0.875255  1 Na s                 66     -0.745468  5 C  s          
+    24      2.447219  2 O  s                 38      2.447219  3 O  s          
+    55      1.712623  4 C  pz                20     -1.101727  2 O  s          
+    34     -1.101727  3 O  s                  9     -0.904740  1 Na pz         
+    26      0.891780  2 O  py                40     -0.891780  3 O  py         
+     6     -0.866070  1 Na s                 66     -0.771510  5 C  s          
 
- Vector   61  Occ=0.000000D+00  E= 1.765477D+00  Symmetry=a1
-              MO Center=  7.0D-18,  8.3D-14,  6.3D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.765633D+00  Symmetry=a1
+              MO Center= -1.6D-17,  8.0D-14,  6.2D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.486159  4 C  s                 66     -1.234664  5 C  s          
-    24     -0.950743  2 O  s                 38     -0.950743  3 O  s          
-    55      0.913720  4 C  pz                48     -0.590047  4 C  s          
-    20      0.493079  2 O  s                 34      0.493079  3 O  s          
-    58      0.427419  4 C  d  0              27     -0.410071  2 O  pz         
+    52      2.507158  4 C  s                 66     -1.212013  5 C  s          
+    24     -1.015298  2 O  s                 38     -1.015298  3 O  s          
+    55      0.866436  4 C  pz                48     -0.578914  4 C  s          
+    20      0.521166  2 O  s                 34      0.521166  3 O  s          
+    58      0.420909  4 C  d  0              27     -0.399559  2 O  pz         
 
- Vector   62  Occ=0.000000D+00  E= 1.832328D+00  Symmetry=b2
-              MO Center= -2.0D-17,  2.3D-13,  1.2D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.833614D+00  Symmetry=b2
+              MO Center=  3.7D-17,  2.3D-13,  1.2D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      0.588245  5 C  py                30      0.563229  2 O  d  0       
-    44     -0.563229  3 O  d  0              57     -0.454816  4 C  d -1       
-    22      0.279453  2 O  py                36      0.279453  3 O  py         
-    15      0.260781  1 Na d -1               8      0.238445  1 Na py         
-    50      0.208740  4 C  py                76      0.207339  6 H  s          
+    68      0.575327  5 C  py                30      0.564211  2 O  d  0       
+    44     -0.564211  3 O  d  0              57     -0.455438  4 C  d -1       
+    22      0.277898  2 O  py                36      0.277898  3 O  py         
+    15      0.263004  1 Na d -1               8      0.238939  1 Na py         
+    50      0.208587  4 C  py                76      0.203378  6 H  s          
 
- Vector   63  Occ=0.000000D+00  E= 1.862057D+00  Symmetry=a2
-              MO Center=  1.0D-15,  3.2D-12, -6.3D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.862497D+00  Symmetry=a2
+              MO Center=  9.5D-16,  3.4D-12, -6.2D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.546690  2 O  d  1              45     -0.546690  3 O  d  1       
-    28      0.453881  2 O  d -2              42      0.453881  3 O  d -2       
-    14      0.122073  1 Na d -2              25      0.084426  2 O  px         
-    39     -0.084426  3 O  px                21     -0.054367  2 O  px         
-    35      0.054367  3 O  px                70     -0.027802  5 C  d -2       
+    31      0.546077  2 O  d  1              45     -0.546077  3 O  d  1       
+    28      0.454573  2 O  d -2              42      0.454573  3 O  d -2       
+    14      0.120996  1 Na d -2              25      0.084154  2 O  px         
+    39     -0.084154  3 O  px                21     -0.054412  2 O  px         
+    35      0.054412  3 O  px                70     -0.027451  5 C  d -2       
 
- Vector   64  Occ=0.000000D+00  E= 1.874442D+00  Symmetry=b1
-              MO Center=  1.1D-16, -3.3D-12,  2.4D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.874286D+00  Symmetry=b1
+              MO Center=  1.1D-16, -3.4D-12,  2.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.614619  2 O  d  1              45      0.614619  3 O  d  1       
-    73      0.408957  5 C  d  1              28      0.222095  2 O  d -2       
-    42     -0.222095  3 O  d -2              17      0.202567  1 Na d  1       
-     7     -0.135542  1 Na px                67      0.122462  5 C  px         
-    59      0.109831  4 C  d  1              25      0.101862  2 O  px         
+    31      0.614026  2 O  d  1              45      0.614026  3 O  d  1       
+    73      0.410503  5 C  d  1              28      0.222113  2 O  d -2       
+    42     -0.222113  3 O  d -2              17      0.201254  1 Na d  1       
+     7     -0.134533  1 Na px                67      0.123183  5 C  px         
+    59      0.109192  4 C  d  1              25      0.101326  2 O  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.896404D+00  Symmetry=b2
-              MO Center= -9.0D-16,  1.0D-14,  6.2D-02, r^2= 2.6D+00
+ Vector   65  Occ=0.000000D+00  E= 1.897622D+00  Symmetry=b2
+              MO Center= -9.1D-16,  1.6D-14,  6.8D-02, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.313615  4 C  py                24      3.177012  2 O  s          
-    38     -3.177012  3 O  s                 68     -1.465925  5 C  py         
-    20     -1.129807  2 O  s                 34      1.129807  3 O  s          
-    26      0.726377  2 O  py                40      0.726377  3 O  py         
-    76     -0.506145  6 H  s                 78      0.506145  7 H  s          
+    54      3.334921  4 C  py                24      3.187891  2 O  s          
+    38     -3.187891  3 O  s                 68     -1.479273  5 C  py         
+    20     -1.132136  2 O  s                 34      1.132136  3 O  s          
+    26      0.728653  2 O  py                40      0.728653  3 O  py         
+    76     -0.510624  6 H  s                 78      0.510624  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.945527D+00  Symmetry=a1
-              MO Center=  2.1D-16, -2.4D-14,  3.0D-01, r^2= 2.4D+00
+ Vector   66  Occ=0.000000D+00  E= 1.946905D+00  Symmetry=a1
+              MO Center=  1.7D-16, -3.9D-14,  3.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55     -2.162632  4 C  pz                52      2.039404  4 C  s          
-    24     -1.015103  2 O  s                 38     -1.015103  3 O  s          
-     9     -0.801789  1 Na pz                66      0.778419  5 C  s          
-     6     -0.756662  1 Na s                 26     -0.518172  2 O  py         
-    40      0.518172  3 O  py                30      0.515207  2 O  d  0       
+    55     -2.158980  4 C  pz                52      2.034962  4 C  s          
+    24     -1.012756  2 O  s                 38     -1.012756  3 O  s          
+     9     -0.801197  1 Na pz                66      0.777069  5 C  s          
+     6     -0.754320  1 Na s                 26     -0.516154  2 O  py         
+    30      0.515751  2 O  d  0              40      0.516154  3 O  py         
 
- Vector   67  Occ=0.000000D+00  E= 1.998707D+00  Symmetry=b2
-              MO Center= -1.1D-18, -1.6D-13,  3.0D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 2.000084D+00  Symmetry=b2
+              MO Center=  6.4D-18, -1.4D-13,  3.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.321690  4 C  py                24      1.457187  2 O  s          
-    38     -1.457187  3 O  s                 68     -0.928120  5 C  py         
-    27      0.627794  2 O  pz                41     -0.627794  3 O  pz         
-    32      0.468629  2 O  d  2              46     -0.468629  3 O  d  2       
-    57     -0.418412  4 C  d -1              71      0.403326  5 C  d -1       
+    54      2.300313  4 C  py                24      1.441057  2 O  s          
+    38     -1.441057  3 O  s                 68     -0.913930  5 C  py         
+    27      0.624840  2 O  pz                41     -0.624840  3 O  pz         
+    32      0.467662  2 O  d  2              46     -0.467662  3 O  d  2       
+    57     -0.419433  4 C  d -1              71      0.404936  5 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.071004D+00  Symmetry=a1
-              MO Center=  1.3D-16, -9.4D-14,  1.2D+00, r^2= 2.2D+00
+ Vector   68  Occ=0.000000D+00  E= 2.071846D+00  Symmetry=a1
+              MO Center=  5.9D-17, -9.4D-14,  1.2D+00, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.398283  5 C  s                 55     -0.896312  4 C  pz         
-    74     -0.733833  5 C  d  2              24     -0.573964  2 O  s          
-    38     -0.573964  3 O  s                 62     -0.446848  5 C  s          
-    60     -0.413699  4 C  d  2              75     -0.385384  6 H  s          
-    77     -0.385384  7 H  s                 69     -0.336646  5 C  pz         
+    66      1.403059  5 C  s                 55     -0.900097  4 C  pz         
+    74     -0.734865  5 C  d  2              24     -0.575377  2 O  s          
+    38     -0.575377  3 O  s                 62     -0.447154  5 C  s          
+    60     -0.413106  4 C  d  2              75     -0.385757  6 H  s          
+    77     -0.385757  7 H  s                 69     -0.339134  5 C  pz         
 
- Vector   69  Occ=0.000000D+00  E= 2.087801D+00  Symmetry=b1
-              MO Center= -4.8D-17, -2.0D-14,  8.6D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.088473D+00  Symmetry=b1
+              MO Center= -2.2D-17, -2.1D-14,  8.6D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.702414  5 C  d  1              53     -0.596926  4 C  px         
-    28      0.406649  2 O  d -2              42     -0.406649  3 O  d -2       
-    31     -0.390974  2 O  d  1              45     -0.390974  3 O  d  1       
-    25      0.319454  2 O  px                39      0.319454  3 O  px         
-    67      0.274316  5 C  px                49     -0.232639  4 C  px         
+    73      0.702615  5 C  d  1              53     -0.596850  4 C  px         
+    28      0.405353  2 O  d -2              42     -0.405353  3 O  d -2       
+    31     -0.391763  2 O  d  1              45     -0.391763  3 O  d  1       
+    25      0.319664  2 O  px                39      0.319664  3 O  px         
+    67      0.274078  5 C  px                49     -0.232932  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.119757D+00  Symmetry=b2
-              MO Center= -2.3D-17,  3.0D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.120103D+00  Symmetry=b2
+              MO Center= -3.3D-17,  3.8D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.021718  4 C  py                24      1.520964  2 O  s          
-    38     -1.520964  3 O  s                 68     -1.277125  5 C  py         
-    71     -0.760888  5 C  d -1              75     -0.636459  6 H  s          
-    77      0.636459  7 H  s                 20     -0.500402  2 O  s          
-    34      0.500402  3 O  s                 27      0.463136  2 O  pz         
+    54      2.022915  4 C  py                24      1.520746  2 O  s          
+    38     -1.520746  3 O  s                 68     -1.278798  5 C  py         
+    71     -0.761239  5 C  d -1              75     -0.636435  6 H  s          
+    77      0.636435  7 H  s                 20     -0.499230  2 O  s          
+    34      0.499230  3 O  s                 27      0.464589  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.182740D+00  Symmetry=a1
-              MO Center=  8.4D-17, -5.9D-14,  1.3D+00, r^2= 2.0D+00
+ Vector   71  Occ=0.000000D+00  E= 2.183328D+00  Symmetry=a1
+              MO Center=  9.1D-17, -6.9D-14,  1.3D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.334262  4 C  pz                69      0.813356  5 C  pz         
-    66     -0.707588  5 C  s                 74     -0.643623  5 C  d  2       
-    72     -0.563161  5 C  d  0              24      0.538716  2 O  s          
-    38      0.538716  3 O  s                 60      0.470612  4 C  d  2       
-    75     -0.344183  6 H  s                 77     -0.344183  7 H  s          
+    55      1.335263  4 C  pz                69      0.813500  5 C  pz         
+    66     -0.711282  5 C  s                 74     -0.642737  5 C  d  2       
+    72     -0.564353  5 C  d  0              24      0.539083  2 O  s          
+    38      0.539083  3 O  s                 60      0.470187  4 C  d  2       
+    75     -0.343758  6 H  s                 77     -0.343758  7 H  s          
 
- Vector   72  Occ=0.000000D+00  E= 2.467116D+00  Symmetry=a1
-              MO Center=  3.8D-16, -4.4D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.467903D+00  Symmetry=a1
+              MO Center=  3.5D-16, -3.9D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.038952  5 C  s                 52     -2.431126  4 C  s          
-    55     -2.212317  4 C  pz                69     -1.436797  5 C  pz         
-    72      0.862960  5 C  d  0              60      0.604470  4 C  d  2       
-    58     -0.491925  4 C  d  0              48      0.444987  4 C  s          
-    51     -0.373593  4 C  pz                24     -0.342534  2 O  s          
+    66      3.034922  5 C  s                 52     -2.429122  4 C  s          
+    55     -2.210906  4 C  pz                69     -1.435103  5 C  pz         
+    72      0.861916  5 C  d  0              60      0.606308  4 C  d  2       
+    58     -0.492473  4 C  d  0              48      0.444937  4 C  s          
+    51     -0.371127  4 C  pz                24     -0.338280  2 O  s          
 
- Vector   73  Occ=0.000000D+00  E= 2.498758D+00  Symmetry=b1
-              MO Center= -2.8D-16, -3.3D-14,  5.0D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.500135D+00  Symmetry=b1
+              MO Center= -2.4D-16, -3.2D-14,  5.0D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.885678  4 C  d  1              28     -0.587687  2 O  d -2       
-    42      0.587687  3 O  d -2              73      0.444124  5 C  d  1       
-    25     -0.288034  2 O  px                39     -0.288034  3 O  px         
-    53      0.215069  4 C  px                49      0.186368  4 C  px         
-    17     -0.072107  1 Na d  1               7      0.063405  1 Na px         
+    59      0.885915  4 C  d  1              28     -0.588856  2 O  d -2       
+    42      0.588856  3 O  d -2              73      0.442197  5 C  d  1       
+    25     -0.289086  2 O  px                39     -0.289086  3 O  px         
+    53      0.217215  4 C  px                49      0.187875  4 C  px         
+    17     -0.072054  1 Na d  1               7      0.063200  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.657470D+00  Symmetry=a2
-              MO Center=  1.2D-16, -4.0D-15,  3.0D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.659130D+00  Symmetry=a2
+              MO Center=  1.1D-16, -5.6D-15,  3.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.028872  4 C  d -2              28      0.544543  2 O  d -2       
-    42      0.544543  3 O  d -2              31     -0.423671  2 O  d  1       
-    45      0.423671  3 O  d  1              25      0.250475  2 O  px         
-    39     -0.250475  3 O  px                70     -0.109937  5 C  d -2       
+    56      1.029957  4 C  d -2              28      0.544749  2 O  d -2       
+    42      0.544749  3 O  d -2              31     -0.424294  2 O  d  1       
+    45      0.424294  3 O  d  1              25      0.250854  2 O  px         
+    39     -0.250854  3 O  px                70     -0.109587  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.798514D+00  Symmetry=b2
-              MO Center= -2.1D-17,  3.1D-14,  5.6D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.800401D+00  Symmetry=b2
+              MO Center= -2.4D-17,  1.0D-13,  5.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.217869  2 O  s                 38     -2.217869  3 O  s          
-    54      2.061340  4 C  py                27      0.901188  2 O  pz         
-    41     -0.901188  3 O  pz                50      0.828730  4 C  py         
-    20     -0.821998  2 O  s                 34      0.821998  3 O  s          
-    26      0.789836  2 O  py                40      0.789836  3 O  py         
+    24      2.217291  2 O  s                 38     -2.217291  3 O  s          
+    54      2.057910  4 C  py                27      0.900790  2 O  pz         
+    41     -0.900790  3 O  pz                50      0.827174  4 C  py         
+    20     -0.822592  2 O  s                 34      0.822592  3 O  s          
+    26      0.788502  2 O  py                40      0.788502  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.932975D+00  Symmetry=a1
-              MO Center= -1.1D-17, -2.3D-13,  1.6D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.934313D+00  Symmetry=a1
+              MO Center= -1.3D-17, -3.7D-13,  1.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.621716  4 C  s                 24      2.457920  2 O  s          
-    38      2.457920  3 O  s                 55      1.729909  4 C  pz         
-    26      1.421630  2 O  py                40     -1.421630  3 O  py         
-    48     -1.312241  4 C  s                 32     -0.711676  2 O  d  2       
-    46     -0.711676  3 O  d  2              20     -0.706398  2 O  s          
+    52     -2.622671  4 C  s                 24      2.463848  2 O  s          
+    38      2.463848  3 O  s                 55      1.729162  4 C  pz         
+    26      1.423442  2 O  py                40     -1.423442  3 O  py         
+    48     -1.321025  4 C  s                 32     -0.712336  2 O  d  2       
+    46     -0.712336  3 O  d  2              20     -0.706561  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.001309D+00  Symmetry=b2
-              MO Center=  6.0D-17,  1.0D-13,  4.6D-01, r^2= 2.2D+00
+ Vector   77  Occ=0.000000D+00  E= 3.001868D+00  Symmetry=b2
+              MO Center=  5.4D-17,  1.9D-13,  4.6D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.956960  2 O  s                 38     -1.956960  3 O  s          
-    54      1.614919  4 C  py                57     -1.150452  4 C  d -1       
-    50      1.135335  4 C  py                26      0.937082  2 O  py         
-    40      0.937082  3 O  py                32     -0.613142  2 O  d  2       
-    46      0.613142  3 O  d  2              68     -0.608875  5 C  py         
+    24      1.961603  2 O  s                 38     -1.961603  3 O  s          
+    54      1.614163  4 C  py                57     -1.149904  4 C  d -1       
+    50      1.140203  4 C  py                26      0.938941  2 O  py         
+    40      0.938941  3 O  py                32     -0.614339  2 O  d  2       
+    46      0.614339  3 O  d  2              68     -0.606937  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.102546D+00  Symmetry=a1
-              MO Center= -3.0D-17,  5.9D-14,  3.5D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.104621D+00  Symmetry=a1
+              MO Center= -3.1D-17,  4.1D-14,  3.5D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.145130  4 C  s                 58     -0.974642  4 C  d  0       
-    60     -0.917794  4 C  d  2              24     -0.840187  2 O  s          
-    38     -0.840187  3 O  s                 29     -0.748184  2 O  d -1       
-    43      0.748184  3 O  d -1              27     -0.630880  2 O  pz         
-    41     -0.630880  3 O  pz                48      0.627031  4 C  s          
+    52      1.136217  4 C  s                 58     -0.976948  4 C  d  0       
+    60     -0.917038  4 C  d  2              24     -0.831916  2 O  s          
+    38     -0.831916  3 O  s                 29     -0.747691  2 O  d -1       
+    43      0.747691  3 O  d -1              27     -0.631271  2 O  pz         
+    41     -0.631271  3 O  pz                48      0.627153  4 C  s          
 
 
    alpha - beta orbital overlaps 
@@ -10496,7 +10615,7 @@ task dft optimize
 
    alpha     21     22     23     24     25     26     27     28     29     30
     beta     21     22     23     24     25     26     27     28     29     30
- overlap   0.978  1.000  0.999  1.000  1.000  0.984  1.000  0.996  0.997  1.000
+ overlap   0.978  1.000  0.999  1.000  1.000  0.985  1.000  0.996  0.997  1.000
 
 
    alpha     31     32     33     34     35     36     37     38     39     40
@@ -10506,12 +10625,12 @@ task dft optimize
 
    alpha     41     42     43     44     45     46     47     48     49     50
     beta     40     42     43     44     45     46     47     49     48     50
- overlap   0.978  0.977  1.000  0.964  0.998  1.000  0.995  0.957  1.000  0.960
+ overlap   0.980  0.979  1.000  0.965  0.998  1.000  0.996  0.954  1.000  0.957
 
 
    alpha     51     52     53     54     55     56     57     58     59     60
     beta     51     52     53     54     55     56     57     58     59     60
- overlap   1.000  1.000  0.997  1.000  1.000  1.000  0.999  0.998  0.998  0.987
+ overlap   1.000  1.000  0.997  1.000  1.000  1.000  0.999  0.998  0.998  0.986
 
 
    alpha     61     62     63     64     65     66     67     68     69     70
@@ -10531,13 +10650,13 @@ task dft optimize
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.20834389
+ x =   0.00000000 y =   0.00000000 z =  -0.20988219
 
  moments of inertia (a.u.)
  ------------------
-         713.785175283251           0.000000000000           0.000000000000
-           0.000000000000         562.446604452598           0.000000000000
-           0.000000000000           0.000000000000         151.338570830653
+         715.309368334518           0.000000000000           0.000000000000
+           0.000000000000         564.234355528670           0.000000000000
+           0.000000000000           0.000000000000         151.075012805848
 
      Multipole analysis of the density
      ---------------------------------
@@ -10547,19 +10666,34 @@ task dft optimize
      0   0 0 0     -0.000000    -21.000000    -20.000000     41.000000
 
      1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 0 1     -2.396828     -2.036789      1.298248     -1.658286
+     1   0 1 0      0.000000     -0.000000      0.000000      0.000000
+     1   0 0 1     -2.409294     -2.018954      1.324191     -1.714531
 
-     2   2 0 0    -20.422616    -11.240138     -9.182478      0.000000
+     2   2 0 0    -20.418776    -11.239137     -9.179639      0.000000
      2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0    -26.451242    -53.170520    -52.010503     78.729781
+     2   0 2 0    -26.453522    -53.103709    -51.951332     78.601519
      2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2     -4.852709   -159.587272   -145.967141    300.701704
+     2   0 0 2     -4.837861   -160.050893   -146.390910    301.603942
 
 
-            General Information
-            -------------------
+------------------------------------------------------------
+EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=524288 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:        1         1         0         0         0
+   data(b): 5.24e+05  5.24e+05  0.00e+00  0.00e+00
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used      31 records with       0 large values
+
+
+            General Information
+            -------------------
           SCF calculation type: DFT
           Wavefunction type:  spin polarized.
           No. of atoms     :     7
@@ -10569,7 +10703,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -10612,7 +10746,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -10640,26 +10774,26 @@ task dft optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 na      0.000000   0.000000  -3.721230    0.000000   0.000000   0.005190
-   2 o       0.000000  -2.130245  -0.046634    0.000000  -0.003409  -0.006607
-   3 o       0.000000   2.130245  -0.046634    0.000000   0.003409  -0.006607
-   4 c       0.000000   0.000000   1.107199    0.000000   0.000000   0.000093
-   5 c       0.000000   0.000000   3.904134    0.000000   0.000000   0.002861
-   6 h       0.000000  -1.749672   4.976692    0.000000   0.001272   0.002535
-   7 h       0.000000   1.749672   4.976692    0.000000  -0.001272   0.002535
+   1 na      0.000000   0.000000  -3.730271    0.000000   0.000000   0.004498
+   2 o       0.000000  -2.128257  -0.045432    0.000000  -0.002167  -0.006036
+   3 o       0.000000   2.128257  -0.045432    0.000000   0.002167  -0.006036
+   4 c       0.000000   0.000000   1.108128    0.000000   0.000000  -0.000743
+   5 c       0.000000   0.000000   3.906674    0.000000   0.000000   0.003014
+   6 h       0.000000  -1.750697   4.978276    0.000000   0.001199   0.002651
+   7 h       0.000000   1.750697   4.978276    0.000000  -0.001199   0.002651
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.19   |       3.23   |
+                 |  CPU   |       0.02   |       1.81   |
                  ----------------------------------------
-                 |  WALL  |       0.19   |       3.23   |
+                 |  WALL  |       0.02   |       1.81   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2    -390.21331277 -7.8D-04  0.00793  0.00180  0.02309  0.08898     67.0
+@    2    -390.21342576 -7.9D-04  0.00832  0.00172  0.02553  0.09929     23.7
                                                                     
 
 
@@ -10671,27 +10805,27 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       2.24764   -0.00140
-    2 Stretch                  1     3                       2.24764   -0.00140
-    3 Stretch                  1     4                       2.55509   -0.00021
-    4 Stretch                  2     4                       1.28202    0.00364
-    5 Stretch                  3     4                       1.28202    0.00364
-    6 Stretch                  4     5                       1.48007    0.00793
-    7 Stretch                  5     6                       1.08600    0.00024
-    8 Stretch                  5     7                       1.08600    0.00024
-    9 Bend                     1     2     4                88.34008   -0.00065
-   10 Bend                     1     3     4                88.34008   -0.00065
-   11 Bend                     1     4     2                61.55810   -0.00103
-   12 Bend                     1     4     3                61.55810   -0.00103
-   13 Bend                     2     1     3                60.20364    0.00337
-   14 Bend                     2     1     4                30.10182    0.00169
-   15 Bend                     2     4     3               123.11620   -0.00206
-   16 Bend                     2     4     5               118.44190    0.00103
-   17 Bend                     3     1     4                30.10182    0.00169
-   18 Bend                     3     4     5               118.44190    0.00103
-   19 Bend                     4     5     6               121.50851    0.00102
-   20 Bend                     4     5     7               121.50851    0.00102
-   21 Bend                     6     5     7               116.98298   -0.00205
+    1 Stretch                  1     2                       2.25180   -0.00137
+    2 Stretch                  1     3                       2.25180   -0.00137
+    3 Stretch                  1     4                       2.56037   -0.00019
+    4 Stretch                  2     4                       1.28102    0.00288
+    5 Stretch                  3     4                       1.28102    0.00288
+    6 Stretch                  4     5                       1.48093    0.00832
+    7 Stretch                  5     6                       1.08620    0.00036
+    8 Stretch                  5     7                       1.08620    0.00036
+    9 Bend                     1     2     4                88.44913   -0.00034
+   10 Bend                     1     3     4                88.44913   -0.00034
+   11 Bend                     1     4     2                61.54139   -0.00100
+   12 Bend                     1     4     3                61.54139   -0.00100
+   13 Bend                     2     1     3                60.01898    0.00268
+   14 Bend                     2     1     4                30.00949    0.00134
+   15 Bend                     2     4     3               123.08277   -0.00200
+   16 Bend                     2     4     5               118.45861    0.00100
+   17 Bend                     3     1     4                30.00949    0.00134
+   18 Bend                     3     4     5               118.45861    0.00100
+   19 Bend                     4     5     6               121.47082    0.00105
+   20 Bend                     4     5     7               121.47082    0.00105
+   21 Bend                     6     5     7               117.05835   -0.00209
    22 Torsion                  1     2     4     3           0.00000    0.00000
    23 Torsion                  1     2     4     5         180.00000    0.00000
    24 Torsion                  1     3     4     2           0.00000    0.00000
@@ -10758,33 +10892,18 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 11.000  1.755
-    2  8.000  1.720
-    3  8.000  1.720
-    4  6.000  2.000
-    5  6.000  2.000
-    6  1.000  1.300
-    7  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -3.75201880     1.755
-     2    0.00000000   -2.12892702   -0.02447071     1.720
-     3    0.00000000    2.12892702   -0.02447071     1.720
-     4    0.00000000    0.00000000    1.12259430     2.000
-     5    0.00000000    0.00000000    3.90239930     2.000
-     6    0.00000000   -1.75515933    4.96309306     1.300
-     7    0.00000000    1.75515933    4.96309306     1.300
+     1    0.00000000    0.00000000   -3.75687280     1.755
+     2    0.00000000   -2.12796366   -0.02303273     1.720
+     3    0.00000000    2.12796366   -0.02303273     1.720
+     4    0.00000000    0.00000000    1.12361977     2.000
+     5    0.00000000    0.00000000    3.90433768     2.000
+     6    0.00000000   -1.75665010    4.96260015     1.300
+     7    0.00000000    1.75665010    4.96260015     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -10797,9 +10916,24 @@ task dft optimize
     6 (     16,     0 )       0
     7 (     16,     0 )       0
  number of -cosmo- surface points =      116
- molecular surface =    107.917 angstrom**2
- molecular volume  =     64.069 angstrom**3
+ molecular surface =    108.002 angstrom**2
+ molecular volume  =     64.121 angstrom**3
  G(cav/disp)       =      1.400 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 11.000  1.755
+    2  8.000  1.720
+    3  8.000  1.720
+    4  6.000  2.000
+    5  6.000  2.000
+    6  1.000  1.300
+    7  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -10816,7 +10950,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -10859,7 +10993,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -10911,158 +11045,170 @@ task dft optimize
     26 b1         27 a1         28 a1         29 b2         30 b1      
     31 b2      
 
-   Time after variat. SCF:     67.1
-   Time prior to 1st pass:     67.1
+   Time after variat. SCF:     23.8
+   Time prior to 1st pass:     23.8
+
+ Integral file          = ./cosmo_h2cco2na_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     15        Max. records in file   = 120111
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.206D+05 #integrals = 1.261D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     3  moved=     7  time=   0.0
+
 
  Grid_pts file          = ./cosmo_h2cco2na_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   = 506625431
+ Max. records in memory =     12        Max. recs in file   =    640547
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -390.1654423992 -5.60D+02  1.80D-03  2.72D-03    67.9
-                                                     1.80D-03  2.66D-03
- d= 0,ls=0.0,diis     2   -390.1683155754 -2.87D-03  4.66D-04  1.22D-03    68.6
-                                                     4.48D-04  1.17D-03
- d= 0,ls=0.0,diis     3   -390.1687236494 -4.08D-04  1.48D-04  3.00D-04    69.4
-                                                     1.45D-04  2.98D-04
- d= 0,ls=0.0,diis     4   -390.1688202830 -9.66D-05  4.94D-05  5.22D-05    70.2
-                                                     4.76D-05  5.05D-05
- d= 0,ls=0.0,diis     5   -390.1688398698 -1.96D-05  1.27D-05  1.64D-06    70.9
-                                                     1.18D-05  1.45D-06
- d= 0,ls=0.0,diis     6   -390.1688406695 -8.00D-07  2.05D-06  1.89D-08    71.7
-                                                     2.18D-06  1.73D-08
+ d= 0,ls=0.0,diis     1   -390.1654165801 -5.60D+02  1.77D-03  2.67D-03    24.4
+                                                     1.78D-03  2.61D-03
+ d= 0,ls=0.0,diis     2   -390.1682471914 -2.83D-03  4.60D-04  1.24D-03    24.5
+                                                     4.42D-04  1.19D-03
+ d= 0,ls=0.0,diis     3   -390.1686457749 -3.99D-04  1.50D-04  3.22D-04    24.7
+                                                     1.48D-04  3.22D-04
+ d= 0,ls=0.0,diis     4   -390.1687503183 -1.05D-04  4.96D-05  5.13D-05    24.9
+                                                     4.75D-05  4.93D-05
+ d= 0,ls=0.0,diis     5   -390.1687697569 -1.94D-05  1.26D-05  1.56D-06    25.1
+                                                     1.17D-05  1.37D-06
+ d= 0,ls=0.0,diis     6   -390.1687705241 -7.67D-07  2.00D-06  1.84D-08    25.3
+                                                     2.18D-06  1.67D-08
  Alternative 1
- -atmefc- energy =       0.363916723367
- -elcefc- energy =      -0.446302035608
- -efcefc- energy =       0.041192656120
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.041192656120
- -allefc- energy =      -0.082385312241     -0.082385312241
- -ecos  - energy =       0.405109379488
+ -atmefc- energy =       0.348391067401
+ -elcefc- energy =      -0.431166287361
+ -efcefc- energy =       0.041387609980
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.041387609980
+ -allefc- energy =      -0.082775219960     -0.082775219960
+ -ecos  - energy =       0.389778677381
  Alternative 2
- -atmefc- energy =       0.363916723367
- -elcefc- energy =      -0.446302035608
- -allefc- energy =      -0.082385312241
- -solnrg- energy =      -0.041192656120
- -ecos  - energy =       0.405109379488
+ -atmefc- energy =       0.348391067401
+ -elcefc- energy =      -0.431166287361
+ -allefc- energy =      -0.082775219960
+ -solnrg- energy =      -0.041387609980
+ -ecos  - energy =       0.389778677381
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -390.2100333388 -4.12D-02  1.61D-03  2.54D-03    72.6
-                                                     1.60D-03  2.49D-03
+ d= 0,ls=0.0,diis     1   -390.2101581478 -4.14D-02  1.59D-03  2.50D-03    25.6
+                                                     1.59D-03  2.45D-03
  Alternative 1
- -atmefc- energy =       0.392029222851
- -elcefc- energy =      -0.488930112983
- -efcefc- energy =       0.048450445066
+ -atmefc- energy =       0.372188929772
+ -elcefc- energy =      -0.469266216978
+ -efcefc- energy =       0.048538643603
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.048450445066
- -allefc- energy =      -0.096900890132     -0.096900890132
- -ecos  - energy =       0.440479667917
+ -solnrg- energy =      -0.048538643603
+ -allefc- energy =      -0.097077287206     -0.097077287206
+ -ecos  - energy =       0.420727573375
  Alternative 2
- -atmefc- energy =       0.392029222851
- -elcefc- energy =      -0.488930112983
- -allefc- energy =      -0.096900890132
- -solnrg- energy =      -0.048450445066
- -ecos  - energy =       0.440479667917
- d= 0,ls=0.0,diis     2   -390.2133425606 -3.31D-03  3.73D-04  8.48D-04    73.5
-                                                     3.55D-04  8.17D-04
+ -atmefc- energy =       0.372188929772
+ -elcefc- energy =      -0.469266216978
+ -allefc- energy =      -0.097077287206
+ -solnrg- energy =      -0.048538643603
+ -ecos  - energy =       0.420727573375
+ d= 0,ls=0.0,diis     2   -390.2134189404 -3.26D-03  3.73D-04  8.67D-04    25.8
+                                                     3.55D-04  8.38D-04
  Alternative 1
- -atmefc- energy =       0.379881620114
- -elcefc- energy =      -0.475660216262
- -efcefc- energy =       0.047889298074
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.047889298074
- -allefc- energy =      -0.095778596148     -0.095778596148
- -ecos  - energy =       0.427770918188
+ -atmefc- energy =       0.360819668397
+ -elcefc- energy =      -0.456788070176
+ -efcefc- energy =       0.047984200890
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.047984200890
+ -allefc- energy =      -0.095968401780     -0.095968401780
+ -ecos  - energy =       0.408803869287
  Alternative 2
- -atmefc- energy =       0.379881620114
- -elcefc- energy =      -0.475660216262
- -allefc- energy =      -0.095778596148
- -solnrg- energy =      -0.047889298074
- -ecos  - energy =       0.427770918188
- d= 0,ls=0.0,diis     3   -390.2135710471 -2.28D-04  1.44D-04  3.31D-04    74.4
-                                                     1.40D-04  3.25D-04
+ -atmefc- energy =       0.360819668397
+ -elcefc- energy =      -0.456788070176
+ -allefc- energy =      -0.095968401780
+ -solnrg- energy =      -0.047984200890
+ -ecos  - energy =       0.408803869287
+ d= 0,ls=0.0,diis     3   -390.2136442537 -2.25D-04  1.45D-04  3.49D-04    26.1
+                                                     1.41D-04  3.43D-04
  Alternative 1
- -atmefc- energy =       0.382472055640
- -elcefc- energy =      -0.478893122993
- -efcefc- energy =       0.048210533676
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.048210533676
- -allefc- energy =      -0.096421067353     -0.096421067353
- -ecos  - energy =       0.430682589316
+ -atmefc- energy =       0.363064963987
+ -elcefc- energy =      -0.459679475391
+ -efcefc- energy =       0.048307255702
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.048307255702
+ -allefc- energy =      -0.096614511404     -0.096614511404
+ -ecos  - energy =       0.411372219689
  Alternative 2
- -atmefc- energy =       0.382472055640
- -elcefc- energy =      -0.478893122993
- -allefc- energy =      -0.096421067353
- -solnrg- energy =      -0.048210533676
- -ecos  - energy =       0.430682589316
- d= 0,ls=0.0,diis     4   -390.2136812698 -1.10D-04  4.56D-05  4.22D-05    75.3
-                                                     4.55D-05  4.18D-05
+ -atmefc- energy =       0.363064963987
+ -elcefc- energy =      -0.459679475391
+ -allefc- energy =      -0.096614511404
+ -solnrg- energy =      -0.048307255702
+ -ecos  - energy =       0.411372219689
+ d= 0,ls=0.0,diis     4   -390.2137611407 -1.17D-04  4.54D-05  4.08D-05    26.3
+                                                     4.50D-05  4.02D-05
  Alternative 1
- -atmefc- energy =       0.383034944834
- -elcefc- energy =      -0.479601124864
- -efcefc- energy =       0.048283090015
+ -atmefc- energy =       0.363578265105
+ -elcefc- energy =      -0.460333137003
+ -efcefc- energy =       0.048377435949
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.048283090015
- -allefc- energy =      -0.096566180030     -0.096566180030
- -ecos  - energy =       0.431318034849
+ -solnrg- energy =      -0.048377435949
+ -allefc- energy =      -0.096754871898     -0.096754871898
+ -ecos  - energy =       0.411955701054
  Alternative 2
- -atmefc- energy =       0.383034944834
- -elcefc- energy =      -0.479601124864
- -allefc- energy =      -0.096566180030
- -solnrg- energy =      -0.048283090015
- -ecos  - energy =       0.431318034849
- d= 0,ls=0.0,diis     5   -390.2136981658 -1.69D-05  1.01D-05  1.19D-06    76.2
-                                                     8.90D-06  9.92D-07
+ -atmefc- energy =       0.363578265105
+ -elcefc- energy =      -0.460333137003
+ -allefc- energy =      -0.096754871898
+ -solnrg- energy =      -0.048377435949
+ -ecos  - energy =       0.411955701054
+ d= 0,ls=0.0,diis     5   -390.2137776186 -1.65D-05  1.01D-05  1.12D-06    26.5
+                                                     8.88D-06  9.37D-07
  Alternative 1
- -atmefc- energy =       0.382564209455
- -elcefc- energy =      -0.479152206793
- -efcefc- energy =       0.048293998669
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.048293998669
- -allefc- energy =      -0.096587997338     -0.096587997338
- -ecos  - energy =       0.430858208124
+ -atmefc- energy =       0.363131784999
+ -elcefc- energy =      -0.459908949790
+ -efcefc- energy =       0.048388582396
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.048388582396
+ -allefc- energy =      -0.096777164791     -0.096777164791
+ -ecos  - energy =       0.411520367394
  Alternative 2
- -atmefc- energy =       0.382564209456
- -elcefc- energy =      -0.479152206793
- -allefc- energy =      -0.096587997338
- -solnrg- energy =      -0.048293998669
- -ecos  - energy =       0.430858208124
- d= 0,ls=0.0,diis     6   -390.2136987139 -5.48D-07  1.61D-06  1.99D-08    77.1
-                                                     1.66D-06  1.94D-08
+ -atmefc- energy =       0.363131784999
+ -elcefc- energy =      -0.459908949790
+ -allefc- energy =      -0.096777164791
+ -solnrg- energy =      -0.048388582396
+ -ecos  - energy =       0.411520367394
+ d= 0,ls=0.0,diis     6   -390.2137781425 -5.24D-07  1.47D-06  1.80D-08    26.8
+                                                     1.63D-06  1.90D-08
 
 
-         Total DFT energy =     -390.213698713879
-      One electron energy =     -878.569298353709
-           Coulomb energy =      361.744873457045
-    Exchange-Corr. energy =      -43.336167564647
- Nuclear repulsion energy =      169.516035539308
+         Total DFT energy =     -390.213778142541
+      One electron energy =     -878.442103154147
+           Coulomb energy =      361.688164464227
+    Exchange-Corr. energy =      -43.336412817210
+ Nuclear repulsion energy =      169.465052997195
 
-             COSMO energy =        0.430858208124
+             COSMO energy =        0.411520367394
 
- Numeric. integr. density =       40.999998937649
+ Numeric. integr. density =       40.999998924130
 
-     Total iterative time =     10.0s
+     Total iterative time =      3.0s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -390.168840669467
-                 sol phase energy =      -390.213698713879
- (electrostatic) solvation energy =         0.044858044412 (   28.15 kcal/mol)
+                 gas phase energy =      -390.168770524129
+                 sol phase energy =      -390.213778142541
+ (electrostatic) solvation energy =         0.045007618412 (   28.24 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -11078,1482 +11224,1482 @@ task dft optimize
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.844314D+01  Symmetry=a1
-              MO Center= -1.4D-23, -3.4D-21, -2.0D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.844327D+01  Symmetry=a1
+              MO Center= -1.4D-23,  1.9D-21, -2.0D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997729  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909530D+01  Symmetry=b2
-              MO Center=  5.9D-18,  1.4D-10, -1.3D-02, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909473D+01  Symmetry=b2
+              MO Center=  1.2D-17, -3.5D-11, -1.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703708  2 O  s                 33     -0.703708  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909523D+01  Symmetry=a1
-              MO Center= -3.2D-21, -1.4D-10, -1.3D-02, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909466D+01  Symmetry=a1
+              MO Center=  9.7D-22,  3.5D-11, -1.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703673  2 O  s                 33      0.703673  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027750D+01  Symmetry=a1
-              MO Center=  2.5D-20, -1.3D-17,  5.9D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027697D+01  Symmetry=a1
+              MO Center=  7.6D-20, -7.4D-18,  5.9D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995138  4 C  s                 48      0.036552  4 C  s          
+    47      0.995138  4 C  s                 48      0.036557  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.019574D+01  Symmetry=a1
-              MO Center=  2.6D-21,  1.1D-19,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.019533D+01  Symmetry=a1
+              MO Center=  2.0D-21,  6.9D-20,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.994985  5 C  s                 62      0.035493  5 C  s          
+    61      0.994985  5 C  s                 62      0.035494  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.181078D+00  Symmetry=a1
-              MO Center= -1.2D-17, -3.7D-18, -2.0D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.181147D+00  Symmetry=a1
+              MO Center= -7.6D-18,  2.6D-18, -2.0D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026748  1 Na s                  1     -0.246123  1 Na s          
+     2      1.026753  1 Na s                  1     -0.246123  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.114141D+00  Symmetry=a1
-              MO Center=  2.6D-15,  2.2D-16, -1.9D+00, r^2= 3.5D-01
+ Vector    7  Occ=1.000000D+00  E=-1.114185D+00  Symmetry=a1
+              MO Center=  7.1D-16, -2.4D-15, -1.9D+00, r^2= 3.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.981777  1 Na pz                24      0.044059  2 O  s          
-    38      0.044059  3 O  s                 20      0.039173  2 O  s          
-    34      0.039173  3 O  s                 48      0.031269  4 C  s          
+     5      0.982110  1 Na pz                24      0.043589  2 O  s          
+    38      0.043589  3 O  s                 20      0.038655  2 O  s          
+    34      0.038655  3 O  s                 48      0.030846  4 C  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.113854D+00  Symmetry=b1
-              MO Center= -2.5D-15,  9.1D-19, -2.0D+00, r^2= 2.4D-01
+ Vector    8  Occ=1.000000D+00  E=-1.113905D+00  Symmetry=b1
+              MO Center= -6.9D-16,  1.7D-17, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.996020  1 Na px         
+     3      0.996026  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.112889D+00  Symmetry=b2
-              MO Center= -4.8D-17, -1.8D-16, -2.0D+00, r^2= 2.4D-01
+ Vector    9  Occ=1.000000D+00  E=-1.112938D+00  Symmetry=b2
+              MO Center= -9.0D-18,  1.8D-15, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.994839  1 Na py         
+     4      0.994872  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.024361D+00  Symmetry=a1
-              MO Center=  1.1D-16,  9.8D-15,  1.3D-01, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.024044D+00  Symmetry=a1
+              MO Center=  9.1D-17,  7.1D-15,  1.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.280059  2 O  s                 34      0.280059  3 O  s          
-    24      0.273341  2 O  s                 38      0.273341  3 O  s          
-    48      0.255243  4 C  s                  5     -0.164906  1 Na pz         
-    47     -0.132921  4 C  s                 19     -0.129444  2 O  s          
-    33     -0.129444  3 O  s                 22      0.098346  2 O  py         
+    20      0.280142  2 O  s                 34      0.280142  3 O  s          
+    24      0.273536  2 O  s                 38      0.273536  3 O  s          
+    48      0.255444  4 C  s                  5     -0.162980  1 Na pz         
+    47     -0.132968  4 C  s                 19     -0.129500  2 O  s          
+    33     -0.129500  3 O  s                 22      0.098427  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.334676D-01  Symmetry=b2
-              MO Center= -8.1D-30, -9.9D-15,  1.4D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.330640D-01  Symmetry=b2
+              MO Center= -2.5D-16, -6.4D-15,  1.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.337898  2 O  s                 38     -0.337898  3 O  s          
-    20      0.331830  2 O  s                 34     -0.331830  3 O  s          
-    50     -0.254880  4 C  py                19     -0.151952  2 O  s          
-    33      0.151952  3 O  s                 22      0.075778  2 O  py         
-    36      0.075778  3 O  py                23      0.050794  2 O  pz         
+    24      0.337773  2 O  s                 38     -0.337773  3 O  s          
+    20      0.331824  2 O  s                 34     -0.331824  3 O  s          
+    50     -0.255120  4 C  py                19     -0.151955  2 O  s          
+    33      0.151955  3 O  s                 22      0.075791  2 O  py         
+    36      0.075791  3 O  py                23      0.050817  2 O  pz         
 
- Vector   12  Occ=1.000000D+00  E=-7.160996D-01  Symmetry=a1
-              MO Center=  3.5D-16, -8.0D-16,  1.7D+00, r^2= 1.3D+00
+ Vector   12  Occ=1.000000D+00  E=-7.155633D-01  Symmetry=a1
+              MO Center=  8.2D-18, -1.2D-15,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.377177  5 C  s                 66      0.374159  5 C  s          
-    51      0.212044  4 C  pz                61     -0.191850  5 C  s          
-    48      0.122082  4 C  s                 75      0.120639  6 H  s          
-    77      0.120639  7 H  s                 24     -0.114299  2 O  s          
-    38     -0.114299  3 O  s                 20     -0.095916  2 O  s          
+    62      0.377342  5 C  s                 66      0.374203  5 C  s          
+    51      0.211783  4 C  pz                61     -0.191900  5 C  s          
+    48      0.121882  4 C  s                 75      0.120818  6 H  s          
+    77      0.120818  7 H  s                 24     -0.113921  2 O  s          
+    38     -0.113921  3 O  s                 20     -0.095694  2 O  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.131859D-01  Symmetry=a1
-              MO Center= -5.1D-18,  3.8D-15,  1.2D+00, r^2= 2.7D+00
+ Vector   13  Occ=1.000000D+00  E=-5.126851D-01  Symmetry=a1
+              MO Center= -4.3D-17,  2.8D-15,  1.2D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65      0.314405  5 C  pz                48     -0.269647  4 C  s          
-    52     -0.240702  4 C  s                 24      0.218541  2 O  s          
-    38      0.218541  3 O  s                 20      0.142606  2 O  s          
-    34      0.142606  3 O  s                 66      0.135077  5 C  s          
-    75      0.134111  6 H  s                 77      0.134111  7 H  s          
+    65      0.314097  5 C  pz                48     -0.269943  4 C  s          
+    52     -0.238800  4 C  s                 24      0.218559  2 O  s          
+    38      0.218559  3 O  s                 20      0.142659  2 O  s          
+    34      0.142659  3 O  s                 66      0.133600  5 C  s          
+    75      0.133796  6 H  s                 77      0.133796  7 H  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.443801D-01  Symmetry=b2
-              MO Center= -1.4D-15, -9.1D-15,  1.4D+00, r^2= 2.7D+00
+ Vector   14  Occ=1.000000D+00  E=-4.440933D-01  Symmetry=b2
+              MO Center=  1.9D-32,  2.5D-16,  1.4D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.374365  5 C  py                50      0.217766  4 C  py         
-    75     -0.180366  6 H  s                 77      0.180366  7 H  s          
-    68      0.173365  5 C  py                23     -0.166823  2 O  pz         
-    37      0.166823  3 O  pz                24      0.162907  2 O  s          
-    38     -0.162907  3 O  s                 22     -0.123287  2 O  py         
+    64      0.374725  5 C  py                50      0.217249  4 C  py         
+    75     -0.180720  6 H  s                 77      0.180720  7 H  s          
+    68      0.173037  5 C  py                23     -0.166513  2 O  pz         
+    37      0.166513  3 O  pz                24      0.162315  2 O  s          
+    38     -0.162315  3 O  s                 22     -0.123044  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.360573D-01  Symmetry=a1
-              MO Center= -4.9D-16,  9.1D-15,  5.1D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.356074D-01  Symmetry=a1
+              MO Center= -8.5D-16,  5.2D-15,  5.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.341724  4 C  pz                22     -0.304773  2 O  py         
-    36      0.304773  3 O  py                65     -0.233465  5 C  pz         
-    24      0.206465  2 O  s                 38      0.206465  3 O  s          
-    26     -0.177392  2 O  py                40      0.177392  3 O  py         
-    69     -0.126657  5 C  pz                20      0.114069  2 O  s          
+    51      0.341839  4 C  pz                22     -0.304771  2 O  py         
+    36      0.304771  3 O  py                65     -0.233557  5 C  pz         
+    24      0.206172  2 O  s                 38      0.206172  3 O  s          
+    26     -0.177510  2 O  py                40      0.177510  3 O  py         
+    69     -0.127379  5 C  pz                20      0.113897  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-4.064633D-01  Symmetry=b1
-              MO Center= -3.4D-16,  1.4D-14,  4.1D-01, r^2= 1.7D+00
+ Vector   16  Occ=1.000000D+00  E=-4.058338D-01  Symmetry=b1
+              MO Center=  6.4D-16,  3.4D-17,  4.1D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.365607  4 C  px                21      0.303036  2 O  px         
-    35      0.303036  3 O  px                53      0.189323  4 C  px         
-    25      0.186933  2 O  px                39      0.186933  3 O  px         
-    63      0.172664  5 C  px                67      0.104820  5 C  px         
+    49      0.365610  4 C  px                21      0.303335  2 O  px         
+    35      0.303335  3 O  px                25      0.187482  2 O  px         
+    39      0.187482  3 O  px                53      0.188076  4 C  px         
+    63      0.172479  5 C  px                67      0.104954  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.880831D-01  Symmetry=b2
-              MO Center= -9.8D-16, -1.2D-15,  8.2D-01, r^2= 3.1D+00
+ Vector   17  Occ=1.000000D+00  E=-3.878793D-01  Symmetry=b2
+              MO Center=  6.3D-17, -4.8D-15,  8.2D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.296277  4 C  py                64     -0.273004  5 C  py         
-    22     -0.252570  2 O  py                36     -0.252570  3 O  py         
-    23     -0.192977  2 O  pz                37      0.192977  3 O  pz         
-    75      0.156902  6 H  s                 77     -0.156902  7 H  s          
-    26     -0.151827  2 O  py                40     -0.151827  3 O  py         
+    50      0.296515  4 C  py                64     -0.272509  5 C  py         
+    22     -0.252594  2 O  py                36     -0.252594  3 O  py         
+    23     -0.193306  2 O  pz                37      0.193306  3 O  pz         
+    75      0.156724  6 H  s                 77     -0.156724  7 H  s          
+    26     -0.151874  2 O  py                40     -0.151874  3 O  py         
 
- Vector   18  Occ=1.000000D+00  E=-2.666255D-01  Symmetry=a1
-              MO Center= -1.4D-16,  1.2D-14,  2.1D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.661458D-01  Symmetry=a1
+              MO Center= -1.2D-16,  1.1D-14,  2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.403990  2 O  pz                37      0.403990  3 O  pz         
-    27      0.281781  2 O  pz                41      0.281781  3 O  pz         
-    65      0.238076  5 C  pz                66     -0.232050  5 C  s          
-     6     -0.183017  1 Na s                 51     -0.127386  4 C  pz         
-    69      0.108636  5 C  pz                76      0.099384  6 H  s          
+    23      0.403761  2 O  pz                37      0.403761  3 O  pz         
+    27      0.281629  2 O  pz                41      0.281629  3 O  pz         
+    65      0.238289  5 C  pz                66     -0.232329  5 C  s          
+     6     -0.183116  1 Na s                 51     -0.127324  4 C  pz         
+    69      0.109489  5 C  pz                76      0.099439  6 H  s          
 
- Vector   19  Occ=1.000000D+00  E=-2.632910D-01  Symmetry=a2
-              MO Center=  4.7D-15, -1.0D-14, -1.5D-03, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.628111D-01  Symmetry=a2
+              MO Center= -1.4D-16,  2.2D-15, -7.4D-04, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.456740  2 O  px                35     -0.456740  3 O  px         
-    25      0.356639  2 O  px                39     -0.356639  3 O  px         
-    56     -0.040853  4 C  d -2       
+    21      0.456700  2 O  px                35     -0.456700  3 O  px         
+    25      0.356721  2 O  px                39     -0.356721  3 O  px         
+    56     -0.040848  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.426521D-01  Symmetry=b2
-              MO Center= -2.0D-15, -1.4D-14,  8.2D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.420735D-01  Symmetry=b2
+              MO Center= -5.1D-17, -1.4D-14,  8.2D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.334995  2 O  pz                37      0.334995  3 O  pz         
-    22      0.322487  2 O  py                36      0.322487  3 O  py         
-    26      0.260198  2 O  py                40      0.260198  3 O  py         
+    23     -0.334959  2 O  pz                37      0.334959  3 O  pz         
+    22      0.322613  2 O  py                36      0.322613  3 O  py         
+    26      0.260202  2 O  py                40      0.260202  3 O  py         
     27     -0.227282  2 O  pz                41      0.227282  3 O  pz         
-    54      0.147983  4 C  py                64     -0.073892  5 C  py         
+    54      0.147866  4 C  py                64     -0.073637  5 C  py         
 
- Vector   21  Occ=1.000000D+00  E=-2.323394D-01  Symmetry=b1
-              MO Center= -4.7D-17, -5.2D-15,  1.6D+00, r^2= 1.9D+00
+ Vector   21  Occ=1.000000D+00  E=-2.319083D-01  Symmetry=b1
+              MO Center=  4.9D-17, -3.1D-15,  1.6D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.549919  5 C  px                67      0.469493  5 C  px         
-    21     -0.207882  2 O  px                35     -0.207882  3 O  px         
-    25     -0.155569  2 O  px                39     -0.155569  3 O  px         
-     7     -0.044788  1 Na px                59     -0.031784  4 C  d  1       
-    49      0.031093  4 C  px         
+    63      0.550234  5 C  px                67      0.469976  5 C  px         
+    21     -0.207390  2 O  px                35     -0.207390  3 O  px         
+    25     -0.155142  2 O  px                39     -0.155142  3 O  px         
+     7     -0.044547  1 Na px                59     -0.031723  4 C  d  1       
+    49      0.030961  4 C  px         
 
- Vector   22  Occ=0.000000D+00  E=-3.945281D-03  Symmetry=a1
-              MO Center=  8.6D-15,  1.6D-14, -2.2D+00, r^2= 9.1D+00
+ Vector   22  Occ=0.000000D+00  E=-3.970878D-03  Symmetry=a1
+              MO Center=  7.5D-15,  1.6D-15, -2.3D+00, r^2= 9.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.150761  1 Na s                  2     -0.199423  1 Na s          
-    66     -0.192537  5 C  s                 24     -0.133850  2 O  s          
-    38     -0.133850  3 O  s                  9     -0.112450  1 Na pz         
-     6     -0.101757  1 Na s                 23      0.066436  2 O  pz         
-    37      0.066436  3 O  pz                20     -0.060375  2 O  s          
+    10      1.145862  1 Na s                  2     -0.199172  1 Na s          
+    66     -0.191241  5 C  s                 24     -0.131360  2 O  s          
+    38     -0.131360  3 O  s                  9     -0.111792  1 Na pz         
+     6     -0.097533  1 Na s                 23      0.066684  2 O  pz         
+    37      0.066684  3 O  pz                20     -0.059843  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.842310D-02  Symmetry=b1
-              MO Center= -8.6D-15, -1.1D-16, -2.0D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.855179D-02  Symmetry=b1
+              MO Center= -5.6D-15,  7.7D-16, -2.0D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.021767  1 Na px                49     -0.154478  4 C  px         
-    53     -0.153193  4 C  px                 3     -0.058832  1 Na px         
-    67      0.053502  5 C  px                 7     -0.029858  1 Na px         
+    11      1.021910  1 Na px                49     -0.153592  4 C  px         
+    53     -0.153138  4 C  px                 3     -0.058850  1 Na px         
+    67      0.053260  5 C  px                 7     -0.029878  1 Na px         
 
- Vector   24  Occ=0.000000D+00  E= 2.921234D-02  Symmetry=b2
-              MO Center= -2.6D-16, -3.3D-14, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.917996D-02  Symmetry=b2
+              MO Center= -8.1D-17,  1.1D-16, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.087959  1 Na py                24      0.113463  2 O  s          
-    38     -0.113463  3 O  s                  8     -0.092609  1 Na py         
-    50      0.053097  4 C  py                26     -0.050570  2 O  py         
-    40     -0.050570  3 O  py                 4     -0.048630  1 Na py         
-    20      0.048250  2 O  s                 22     -0.048184  2 O  py         
+    12      1.087728  1 Na py                24      0.113148  2 O  s          
+    38     -0.113148  3 O  s                  8     -0.092197  1 Na py         
+    50      0.053132  4 C  py                26     -0.050583  2 O  py         
+    40     -0.050583  3 O  py                 4     -0.048695  1 Na py         
+    20      0.048220  2 O  s                 22     -0.048195  2 O  py         
 
- Vector   25  Occ=0.000000D+00  E= 3.491506D-02  Symmetry=a1
-              MO Center= -4.7D-15,  1.5D-14, -1.7D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.515087D-02  Symmetry=a1
+              MO Center= -8.9D-16, -2.1D-15, -1.6D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.224900  1 Na pz                10      0.447998  1 Na s          
-     6     -0.361517  1 Na s                 66     -0.246894  5 C  s          
-     9     -0.235186  1 Na pz                24     -0.177171  2 O  s          
-    38     -0.177171  3 O  s                 55     -0.119943  4 C  pz         
-    69     -0.096033  5 C  pz                76      0.093926  6 H  s          
+    13      1.225025  1 Na pz                10      0.456476  1 Na s          
+     6     -0.359891  1 Na s                 66     -0.249118  5 C  s          
+     9     -0.234199  1 Na pz                24     -0.177009  2 O  s          
+    38     -0.177009  3 O  s                 55     -0.116663  4 C  pz         
+    52     -0.094918  4 C  s                 69     -0.094317  5 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.082605D-02  Symmetry=b1
-              MO Center=  2.2D-16,  1.5D-15,  5.2D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.169277D-02  Symmetry=b1
+              MO Center=  1.1D-15,  6.9D-16,  5.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.633618  4 C  px                49      0.573987  4 C  px         
-    67     -0.354419  5 C  px                25     -0.340918  2 O  px         
-    39     -0.340918  3 O  px                21     -0.298707  2 O  px         
-    35     -0.298707  3 O  px                11      0.254396  1 Na px         
-    63     -0.231341  5 C  px                 7     -0.153132  1 Na px         
+    53      0.633042  4 C  px                49      0.575026  4 C  px         
+    67     -0.353815  5 C  px                25     -0.341002  2 O  px         
+    39     -0.341002  3 O  px                21     -0.298521  2 O  px         
+    35     -0.298521  3 O  px                11      0.254308  1 Na px         
+    63     -0.230484  5 C  px                 7     -0.154244  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.330674D-01  Symmetry=a1
-              MO Center=  1.0D-15,  6.7D-15, -3.0D+00, r^2= 9.5D+00
+ Vector   27  Occ=0.000000D+00  E= 1.329005D-01  Symmetry=a1
+              MO Center= -2.2D-15,  5.7D-16, -3.0D+00, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.977623  1 Na s                 10     -1.701229  1 Na s          
-     9     -0.430208  1 Na pz                13      0.372967  1 Na pz         
-    66      0.127840  5 C  s                 76     -0.090075  6 H  s          
-    78     -0.090075  7 H  s                  5      0.077242  1 Na pz         
-    23      0.074862  2 O  pz                37      0.074862  3 O  pz         
+     6      1.976549  1 Na s                 10     -1.702203  1 Na s          
+     9     -0.433283  1 Na pz                13      0.373345  1 Na pz         
+    66      0.124009  5 C  s                 76     -0.087396  6 H  s          
+    78     -0.087396  7 H  s                  5      0.077640  1 Na pz         
+    23      0.074330  2 O  pz                37      0.074330  3 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.502824D-01  Symmetry=a1
-              MO Center=  1.1D-15, -9.2D-15,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.504709D-01  Symmetry=a1
+              MO Center= -4.4D-16, -2.2D-15,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.840029  5 C  s                 76     -1.414489  6 H  s          
-    78     -1.414489  7 H  s                 69      0.693456  5 C  pz         
-    10      0.372843  1 Na s                 13      0.254373  1 Na pz         
-    65      0.242473  5 C  pz                 6     -0.220054  1 Na s          
-    62      0.176575  5 C  s                 61     -0.122055  5 C  s          
+    66      1.843736  5 C  s                 76     -1.413155  6 H  s          
+    78     -1.413155  7 H  s                 69      0.687444  5 C  pz         
+    10      0.369431  1 Na s                 13      0.254963  1 Na pz         
+    65      0.242918  5 C  pz                 6     -0.216209  1 Na s          
+    62      0.176401  5 C  s                 61     -0.122171  5 C  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.673402D-01  Symmetry=b2
-              MO Center= -1.1D-16,  7.7D-15,  1.0D+00, r^2= 9.3D+00
+ Vector   29  Occ=0.000000D+00  E= 1.675666D-01  Symmetry=b2
+              MO Center=  3.2D-19, -2.6D-15,  1.0D+00, r^2= 9.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.275745  6 H  s                 78     -1.275745  7 H  s          
-    68      1.154517  5 C  py                 8      0.832634  1 Na py         
-    12     -0.473079  1 Na py                64      0.337524  5 C  py         
-    54     -0.145378  4 C  py                 4     -0.131119  1 Na py         
-    50      0.108399  4 C  py                24      0.072604  2 O  s          
+    76      1.274773  6 H  s                 78     -1.274773  7 H  s          
+    68      1.154547  5 C  py                 8      0.835986  1 Na py         
+    12     -0.475237  1 Na py                64      0.336778  5 C  py         
+    54     -0.146494  4 C  py                 4     -0.131663  1 Na py         
+    50      0.107934  4 C  py                24      0.071703  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.772583D-01  Symmetry=b1
-              MO Center=  4.0D-15, -3.0D-16, -2.0D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.774189D-01  Symmetry=b1
+              MO Center=  4.5D-16,  1.8D-16, -2.0D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.381704  1 Na px                11     -0.861039  1 Na px         
-     3     -0.222725  1 Na px                25     -0.095083  2 O  px         
-    39     -0.095083  3 O  px                21     -0.091168  2 O  px         
-    35     -0.091168  3 O  px                53      0.058544  4 C  px         
-    63      0.041111  5 C  px                49      0.027156  4 C  px         
+     7      1.381397  1 Na px                11     -0.861004  1 Na px         
+     3     -0.222681  1 Na px                25     -0.094937  2 O  px         
+    39     -0.094937  3 O  px                21     -0.091147  2 O  px         
+    35     -0.091147  3 O  px                53      0.059312  4 C  px         
+    63      0.040705  5 C  px                49      0.028072  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 1.996446D-01  Symmetry=b2
-              MO Center= -1.8D-16,  8.6D-16, -5.7D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 1.997171D-01  Symmetry=b2
+              MO Center=  1.7D-16,  5.7D-15, -5.6D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.183199  1 Na py                76     -0.994278  6 H  s          
-    78      0.994278  7 H  s                 68     -0.873786  5 C  py         
-    12     -0.705234  1 Na py                64     -0.267647  5 C  py         
-     4     -0.178095  1 Na py                24      0.160866  2 O  s          
-    38     -0.160866  3 O  s                 54      0.152841  4 C  py         
+     8      1.180144  1 Na py                76     -1.000031  6 H  s          
+    78      1.000031  7 H  s                 68     -0.880081  5 C  py         
+    12     -0.704111  1 Na py                64     -0.268714  5 C  py         
+     4     -0.177757  1 Na py                24      0.162143  2 O  s          
+    38     -0.162143  3 O  s                 54      0.156633  4 C  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.323234D-01  Symmetry=a1
-              MO Center=  2.2D-16, -9.6D-15, -9.1D-01, r^2= 8.1D+00
+ Vector   32  Occ=0.000000D+00  E= 2.322668D-01  Symmetry=a1
+              MO Center= -1.4D-15, -2.6D-15, -9.2D-01, r^2= 8.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.469918  1 Na pz                52      1.365942  4 C  s          
-    66     -1.232376  5 C  s                 69      0.962859  5 C  pz         
-    55      0.897132  4 C  pz                 6      0.890018  1 Na s          
-    13     -0.719293  1 Na pz                10     -0.502469  1 Na s          
-    24     -0.351780  2 O  s                 38     -0.351780  3 O  s          
+     9      1.469972  1 Na pz                52      1.350204  4 C  s          
+    66     -1.225401  5 C  s                 69      0.956919  5 C  pz         
+     6      0.893544  1 Na s                 55      0.895284  4 C  pz         
+    13     -0.719609  1 Na pz                10     -0.504822  1 Na s          
+    24     -0.346712  2 O  s                 38     -0.346712  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.803085D-01  Symmetry=a1
-              MO Center= -8.5D-16,  5.2D-16,  8.2D-01, r^2= 5.5D+00
+ Vector   33  Occ=0.000000D+00  E= 2.803343D-01  Symmetry=a1
+              MO Center=  3.5D-16, -6.5D-18,  8.4D-01, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.864728  4 C  s                 69      1.891914  5 C  pz         
-    66     -1.430888  5 C  s                 55      1.094623  4 C  pz         
-     9     -0.721392  1 Na pz                 6     -0.438641  1 Na s          
-    76     -0.397539  6 H  s                 78     -0.397539  7 H  s          
-    27     -0.359027  2 O  pz                41     -0.359027  3 O  pz         
+    52      2.863216  4 C  s                 69      1.899181  5 C  pz         
+    66     -1.437402  5 C  s                 55      1.105150  4 C  pz         
+     9     -0.711607  1 Na pz                 6     -0.434156  1 Na s          
+    76     -0.396705  6 H  s                 78     -0.396705  7 H  s          
+    27     -0.358424  2 O  pz                41     -0.358424  3 O  pz         
 
- Vector   34  Occ=0.000000D+00  E= 3.713853D-01  Symmetry=a1
-              MO Center= -7.3D-16, -1.1D-16, -3.7D-02, r^2= 3.7D+00
+ Vector   34  Occ=0.000000D+00  E= 3.722149D-01  Symmetry=a1
+              MO Center=  1.7D-16,  4.2D-16, -4.5D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.961467  4 C  pz                52     -1.395726  4 C  s          
-    66     -1.044595  5 C  s                 24      1.029626  2 O  s          
-    38      1.029626  3 O  s                 69      1.030837  5 C  pz         
-    26      0.765310  2 O  py                40     -0.765310  3 O  py         
-    51      0.425898  4 C  pz                10      0.300158  1 Na s          
+    55      1.954667  4 C  pz                52     -1.409978  4 C  s          
+    24      1.032672  2 O  s                 38      1.032672  3 O  s          
+    66     -1.034586  5 C  s                 69      1.020027  5 C  pz         
+    26      0.765697  2 O  py                40     -0.765697  3 O  py         
+    51      0.422293  4 C  pz                10      0.300092  1 Na s          
 
- Vector   35  Occ=0.000000D+00  E= 3.816834D-01  Symmetry=b2
-              MO Center= -3.6D-18,  7.2D-17,  6.4D-01, r^2= 4.7D+00
+ Vector   35  Occ=0.000000D+00  E= 3.822414D-01  Symmetry=b2
+              MO Center= -3.0D-17, -1.6D-15,  6.3D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.569450  4 C  py                24      1.542455  2 O  s          
-    38     -1.542455  3 O  s                 68     -0.983121  5 C  py         
-    76     -0.788198  6 H  s                 78      0.788198  7 H  s          
-    26      0.492488  2 O  py                40      0.492488  3 O  py         
-    27      0.466175  2 O  pz                41     -0.466175  3 O  pz         
+    54      2.567195  4 C  py                24      1.542512  2 O  s          
+    38     -1.542512  3 O  s                 68     -0.981427  5 C  py         
+    76     -0.785092  6 H  s                 78      0.785092  7 H  s          
+    26      0.492247  2 O  py                40      0.492247  3 O  py         
+    27      0.465572  2 O  pz                41     -0.465572  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.136498D-01  Symmetry=a2
-              MO Center=  7.4D-16,  1.5D-15, -2.0D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.137212D-01  Symmetry=a2
+              MO Center= -4.7D-17,  3.3D-16, -2.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.997385  1 Na d -2              21      0.096217  2 O  px         
-    35     -0.096217  3 O  px         
+    14      0.997291  1 Na d -2              21      0.096045  2 O  px         
+    35     -0.096045  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.178603D-01  Symmetry=b1
-              MO Center=  3.7D-16,  2.8D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.178299D-01  Symmetry=b1
+              MO Center= -6.8D-15,  3.3D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.963238  1 Na d  1              53     -0.250243  4 C  px         
-    49      0.223199  4 C  px                21      0.138387  2 O  px         
-    35      0.138387  3 O  px                25      0.100546  2 O  px         
-    39      0.100546  3 O  px                67      0.073047  5 C  px         
-    63     -0.034754  5 C  px                31     -0.029121  2 O  d  1       
+    17      0.963555  1 Na d  1              53     -0.248462  4 C  px         
+    49      0.221023  4 C  px                21      0.138537  2 O  px         
+    35      0.138537  3 O  px                25      0.099916  2 O  px         
+    39      0.099916  3 O  px                67      0.073451  5 C  px         
+    63     -0.035381  5 C  px                31     -0.029129  2 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.203400D-01  Symmetry=a1
-              MO Center= -2.2D-16, -4.9D-15, -1.6D+00, r^2= 4.1D+00
+ Vector   38  Occ=0.000000D+00  E= 4.205287D-01  Symmetry=a1
+              MO Center=  7.8D-15, -8.3D-15, -1.6D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.923644  1 Na d  2              55      0.736260  4 C  pz         
-    69      0.696941  5 C  pz                66     -0.544940  5 C  s          
-    24      0.321511  2 O  s                 38      0.321511  3 O  s          
-    51      0.254384  4 C  pz                16      0.250244  1 Na d  0       
-    26      0.238847  2 O  py                40     -0.238847  3 O  py         
+    18      0.922970  1 Na d  2              55      0.742053  4 C  pz         
+    69      0.697356  5 C  pz                66     -0.544534  5 C  s          
+    24      0.326430  2 O  s                 38      0.326430  3 O  s          
+    51      0.255449  4 C  pz                16      0.248025  1 Na d  0       
+    26      0.242934  2 O  py                40     -0.242934  3 O  py         
 
- Vector   39  Occ=0.000000D+00  E= 5.376629D-01  Symmetry=b1
-              MO Center=  1.9D-16,  4.9D-17,  1.9D+00, r^2= 2.5D+00
+ Vector   39  Occ=0.000000D+00  E= 5.382642D-01  Symmetry=b1
+              MO Center=  7.6D-17,  2.0D-17,  1.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67     -1.011869  5 C  px                63      0.979688  5 C  px         
-    49      0.366745  4 C  px                53     -0.251031  4 C  px         
-    11      0.149905  1 Na px                17     -0.092896  1 Na d  1       
-     7     -0.061436  1 Na px                21      0.047587  2 O  px         
-    35      0.047587  3 O  px                73      0.027795  5 C  d  1       
+    67     -1.015379  5 C  px                63      0.981266  5 C  px         
+    49      0.363015  4 C  px                53     -0.244543  4 C  px         
+    11      0.149195  1 Na px                17     -0.090176  1 Na d  1       
+     7     -0.061905  1 Na px                21      0.047861  2 O  px         
+    35      0.047861  3 O  px                73      0.027772  5 C  d  1       
 
- Vector   40  Occ=0.000000D+00  E= 5.403859D-01  Symmetry=b2
-              MO Center= -6.0D-16, -1.2D-14, -1.5D+00, r^2= 4.2D+00
+ Vector   40  Occ=0.000000D+00  E= 5.399019D-01  Symmetry=b2
+              MO Center= -1.2D-17, -1.5D-14, -1.5D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.174243  1 Na d -1              54     -0.968939  4 C  py         
-     8      0.429906  1 Na py                27     -0.407879  2 O  pz         
-    41      0.407879  3 O  pz                23     -0.244000  2 O  pz         
-    37      0.244000  3 O  pz                24     -0.220112  2 O  s          
-    38      0.220112  3 O  s                 76      0.219005  6 H  s          
+    15      1.171490  1 Na d -1              54     -0.980530  4 C  py         
+     8      0.426642  1 Na py                27     -0.408349  2 O  pz         
+    41      0.408349  3 O  pz                23     -0.244368  2 O  pz         
+    37      0.244368  3 O  pz                24     -0.229049  2 O  s          
+    38      0.229049  3 O  s                 76      0.221018  6 H  s          
 
- Vector   41  Occ=0.000000D+00  E= 5.650045D-01  Symmetry=a1
-              MO Center= -4.1D-16,  3.5D-14, -9.5D-01, r^2= 5.0D+00
+ Vector   41  Occ=0.000000D+00  E= 5.645347D-01  Symmetry=a1
+              MO Center= -2.9D-16,  3.5D-14, -9.5D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.093616  1 Na d  0               9      0.991435  1 Na pz         
-    69      0.906008  5 C  pz                 6      0.772676  1 Na s          
-    55      0.628073  4 C  pz                48     -0.417149  4 C  s          
-    52      0.381193  4 C  s                 18     -0.369356  1 Na d  2       
-    66     -0.332434  5 C  s                 27      0.290320  2 O  pz         
+    16      1.092188  1 Na d  0               9      0.989082  1 Na pz         
+    69      0.903585  5 C  pz                 6      0.767582  1 Na s          
+    55      0.627610  4 C  pz                48     -0.415032  4 C  s          
+    52      0.372272  4 C  s                 18     -0.367970  1 Na d  2       
+    66     -0.328065  5 C  s                 27      0.290149  2 O  pz         
 
- Vector   42  Occ=0.000000D+00  E= 5.841104D-01  Symmetry=a1
-              MO Center=  4.1D-16,  4.2D-15,  1.7D+00, r^2= 3.0D+00
+ Vector   42  Occ=0.000000D+00  E= 5.838733D-01  Symmetry=a1
+              MO Center=  2.5D-17,  5.7D-15,  1.7D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.459231  5 C  pz                52      1.085537  4 C  s          
-    65     -0.812967  5 C  pz                55      0.609975  4 C  pz         
-    51     -0.598419  4 C  pz                75     -0.292185  6 H  s          
-    77     -0.292185  7 H  s                 16     -0.266827  1 Na d  0       
-    66     -0.229570  5 C  s                 76     -0.152408  6 H  s          
+    69      1.450776  5 C  pz                52      1.091754  4 C  s          
+    65     -0.811213  5 C  pz                51     -0.600243  4 C  pz         
+    55      0.602060  4 C  pz                75     -0.293610  6 H  s          
+    77     -0.293610  7 H  s                 16     -0.270093  1 Na d  0       
+    66     -0.219719  5 C  s                 76     -0.150442  6 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.389347D-01  Symmetry=b2
-              MO Center=  3.1D-17,  1.6D-14,  6.2D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.401190D-01  Symmetry=b2
+              MO Center=  3.3D-17,  1.8D-14,  6.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.167571  4 C  py                50     -1.045563  4 C  py         
-    24      0.419605  2 O  s                 38     -0.419605  3 O  s          
-    68      0.272987  5 C  py                22     -0.251568  2 O  py         
-    36     -0.251568  3 O  py                76      0.216887  6 H  s          
-    78     -0.216887  7 H  s                 57     -0.130457  4 C  d -1       
+    54      1.168905  4 C  py                50     -1.045858  4 C  py         
+    24      0.420373  2 O  s                 38     -0.420373  3 O  s          
+    68      0.269760  5 C  py                22     -0.251668  2 O  py         
+    36     -0.251668  3 O  py                76      0.216134  6 H  s          
+    78     -0.216134  7 H  s                 57     -0.130733  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.634089D-01  Symmetry=b1
-              MO Center= -4.4D-16, -7.4D-16,  7.7D-01, r^2= 3.3D+00
+ Vector   44  Occ=0.000000D+00  E= 6.642730D-01  Symmetry=b1
+              MO Center= -3.1D-16, -5.0D-16,  7.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.650487  4 C  px                49     -0.915024  4 C  px         
-    67     -0.905832  5 C  px                63      0.383917  5 C  px         
-    17      0.376150  1 Na d  1              25     -0.204423  2 O  px         
-    39     -0.204423  3 O  px                 7     -0.173620  1 Na px         
-    28     -0.050369  2 O  d -2              42      0.050369  3 O  d -2       
+    53      1.650902  4 C  px                49     -0.916245  4 C  px         
+    67     -0.901272  5 C  px                63      0.380083  5 C  px         
+    17      0.374844  1 Na d  1              25     -0.204308  2 O  px         
+    39     -0.204308  3 O  px                 7     -0.172808  1 Na px         
+    28     -0.050434  2 O  d -2              42      0.050434  3 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 6.864174D-01  Symmetry=a1
-              MO Center=  7.1D-17, -1.7D-14,  1.3D+00, r^2= 3.2D+00
+ Vector   45  Occ=0.000000D+00  E= 6.871182D-01  Symmetry=a1
+              MO Center=  1.4D-16, -2.6D-14,  1.3D+00, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.341605  4 C  s                 66      0.981050  5 C  s          
-    48     -0.953874  4 C  s                 62     -0.926448  5 C  s          
-    75     -0.428878  6 H  s                 77     -0.428878  7 H  s          
-    65      0.309093  5 C  pz                10     -0.272704  1 Na s          
-    16     -0.269056  1 Na d  0              13     -0.251909  1 Na pz         
+    52      1.324840  4 C  s                 66      0.990823  5 C  s          
+    48     -0.952738  4 C  s                 62     -0.926344  5 C  s          
+    75     -0.428480  6 H  s                 77     -0.428480  7 H  s          
+    65      0.313409  5 C  pz                10     -0.272217  1 Na s          
+    16     -0.268361  1 Na d  0              13     -0.251520  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.297791D-01  Symmetry=b2
-              MO Center= -3.6D-16,  4.3D-14,  2.0D+00, r^2= 3.1D+00
+ Vector   46  Occ=0.000000D+00  E= 8.303214D-01  Symmetry=b2
+              MO Center= -6.9D-17,  2.4D-14,  2.0D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.584811  5 C  py                54     -2.574887  4 C  py         
-    76      1.975276  6 H  s                 78     -1.975276  7 H  s          
-    64     -1.148920  5 C  py                24     -1.135709  2 O  s          
-    38      1.135709  3 O  s                 27     -0.410328  2 O  pz         
-    41      0.410328  3 O  pz                26     -0.333034  2 O  py         
+    68      3.584054  5 C  py                54     -2.567999  4 C  py         
+    76      1.975183  6 H  s                 78     -1.975183  7 H  s          
+    64     -1.149584  5 C  py                24     -1.133914  2 O  s          
+    38      1.133914  3 O  s                 27     -0.409416  2 O  pz         
+    41      0.409416  3 O  pz                26     -0.333509  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 8.969133D-01  Symmetry=a1
-              MO Center= -8.6D-17,  1.9D-15,  6.3D-01, r^2= 4.4D+00
+ Vector   47  Occ=0.000000D+00  E= 8.968242D-01  Symmetry=a1
+              MO Center=  1.2D-16,  8.5D-15,  6.3D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.635648  4 C  s                 55     -2.102069  4 C  pz         
-     9     -1.210891  1 Na pz                48     -1.194570  4 C  s          
-    24     -1.090837  2 O  s                 38     -1.090837  3 O  s          
-     6     -0.993979  1 Na s                 16     -0.784537  1 Na d  0       
-    66      0.786312  5 C  s                 76     -0.647072  6 H  s          
+    52      3.629411  4 C  s                 55     -2.099362  4 C  pz         
+     9     -1.202377  1 Na pz                48     -1.192871  4 C  s          
+    24     -1.092695  2 O  s                 38     -1.092695  3 O  s          
+     6     -0.984509  1 Na s                 66      0.785847  5 C  s          
+    16     -0.780251  1 Na d  0              76     -0.646710  6 H  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.360717D-01  Symmetry=a1
-              MO Center= -1.0D-16, -1.1D-12,  1.4D+00, r^2= 4.9D+00
+ Vector   48  Occ=0.000000D+00  E= 9.363736D-01  Symmetry=a1
+              MO Center= -5.0D-18, -1.0D-12,  1.4D+00, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.175476  4 C  pz                69      1.440836  5 C  pz         
-    76     -1.105109  6 H  s                 78     -1.105109  7 H  s          
-    62     -1.076691  5 C  s                  9      1.034706  1 Na pz         
-     6      0.917730  1 Na s                 16      0.701948  1 Na d  0       
-    24      0.647510  2 O  s                 38      0.647510  3 O  s          
+    55      3.152544  4 C  pz                69      1.427732  5 C  pz         
+    76     -1.111672  6 H  s                 78     -1.111672  7 H  s          
+    62     -1.091451  5 C  s                  9      1.021789  1 Na pz         
+     6      0.901976  1 Na s                 16      0.694693  1 Na d  0       
+    24      0.653172  2 O  s                 38      0.653172  3 O  s          
 
- Vector   49  Occ=0.000000D+00  E= 9.392645D-01  Symmetry=b2
-              MO Center=  7.0D-16,  8.9D-13,  7.5D-01, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.394650D-01  Symmetry=b2
+              MO Center=  4.8D-17,  9.8D-13,  7.5D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.825418  4 C  py                26      0.906879  2 O  py         
-    40      0.906879  3 O  py                24      0.815751  2 O  s          
-    38     -0.815751  3 O  s                 68     -0.733513  5 C  py         
-    75     -0.547823  6 H  s                 77      0.547823  7 H  s          
-    27      0.499659  2 O  pz                41     -0.499659  3 O  pz         
+    54      1.816868  4 C  py                26      0.907994  2 O  py         
+    40      0.907994  3 O  py                24      0.814038  2 O  s          
+    38     -0.814038  3 O  s                 68     -0.726655  5 C  py         
+    75     -0.546591  6 H  s                 77      0.546591  7 H  s          
+    27      0.499592  2 O  pz                41     -0.499592  3 O  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.559529D-01  Symmetry=a1
-              MO Center= -2.8D-16,  1.5D-13,  1.5D-01, r^2= 4.3D+00
+ Vector   50  Occ=0.000000D+00  E= 9.562920D-01  Symmetry=a1
+              MO Center=  2.9D-18,  2.3D-14,  1.3D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.513300  4 C  s                 66     -2.206821  5 C  s          
-    26     -1.055574  2 O  py                40      1.055574  3 O  py         
-    62      0.748834  5 C  s                 22      0.574582  2 O  py         
-    36     -0.574582  3 O  py                55      0.548182  4 C  pz         
-    69      0.507741  5 C  pz                24     -0.490028  2 O  s          
+    52      2.500703  4 C  s                 66     -2.191251  5 C  s          
+    26     -1.052419  2 O  py                40      1.052419  3 O  py         
+    62      0.729494  5 C  s                 55      0.587470  4 C  pz         
+    22      0.575383  2 O  py                36     -0.575383  3 O  py         
+    69      0.524757  5 C  pz                24     -0.480774  2 O  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.838335D-01  Symmetry=a2
-              MO Center= -4.1D-16, -1.2D-14, -2.2D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.841418D-01  Symmetry=a2
+              MO Center=  2.1D-17, -1.4D-14, -2.2D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.804415  2 O  px                39     -0.804415  3 O  px         
-    21     -0.676863  2 O  px                35      0.676863  3 O  px         
-    14      0.219922  1 Na d -2              70     -0.050598  5 C  d -2       
-    28     -0.031356  2 O  d -2              42     -0.031356  3 O  d -2       
+    25      0.804431  2 O  px                39     -0.804431  3 O  px         
+    21     -0.676849  2 O  px                35      0.676849  3 O  px         
+    14      0.219376  1 Na d -2              70     -0.050480  5 C  d -2       
+    28     -0.031554  2 O  d -2              42     -0.031554  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.076835D+00  Symmetry=b2
-              MO Center=  8.3D-17, -3.4D-14,  8.8D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.077833D+00  Symmetry=b2
+              MO Center= -3.3D-17,  8.9D-14,  8.8D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.295726  4 C  py                68     -1.674363  5 C  py         
-    24      0.873840  2 O  s                 38     -0.873840  3 O  s          
-    75     -0.601609  6 H  s                 77      0.601609  7 H  s          
-    26     -0.491523  2 O  py                40     -0.491523  3 O  py         
-    22      0.410393  2 O  py                36      0.410393  3 O  py         
+    54      2.302613  4 C  py                68     -1.683010  5 C  py         
+    24      0.876878  2 O  s                 38     -0.876878  3 O  s          
+    75     -0.603063  6 H  s                 77      0.603063  7 H  s          
+    26     -0.489433  2 O  py                40     -0.489433  3 O  py         
+    22      0.409407  2 O  py                36      0.409407  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.090311D+00  Symmetry=a1
-              MO Center= -5.7D-16,  1.4D-14,  1.2D+00, r^2= 3.9D+00
+ Vector   53  Occ=0.000000D+00  E= 1.091127D+00  Symmetry=a1
+              MO Center= -1.1D-16, -8.6D-14,  1.2D+00, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.385055  5 C  s                 55     -4.902302  4 C  pz         
-    52     -3.087398  4 C  s                 69     -1.931269  5 C  pz         
-    62     -1.455391  5 C  s                 48      1.037085  4 C  s          
-     9     -0.887551  1 Na pz                 6     -0.824588  1 Na s          
-    26     -0.732827  2 O  py                40      0.732827  3 O  py         
+    66      6.385968  5 C  s                 55     -4.903945  4 C  pz         
+    52     -3.102125  4 C  s                 69     -1.936291  5 C  pz         
+    62     -1.454972  5 C  s                 48      1.040248  4 C  s          
+     9     -0.883881  1 Na pz                 6     -0.819924  1 Na s          
+    26     -0.729917  2 O  py                40      0.729917  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.109519D+00  Symmetry=b1
-              MO Center=  6.9D-16,  1.3D-14, -3.2D-02, r^2= 3.1D+00
+ Vector   54  Occ=0.000000D+00  E= 1.109791D+00  Symmetry=b1
+              MO Center=  5.1D-17,  1.6D-14, -3.2D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.059726  2 O  px                39      1.059726  3 O  px         
-    53     -0.815356  4 C  px                21     -0.662265  2 O  px         
-    35     -0.662265  3 O  px                17      0.266543  1 Na d  1       
-     7     -0.205652  1 Na px                67      0.143262  5 C  px         
-    49      0.107893  4 C  px                73     -0.065085  5 C  d  1       
+    25      1.059817  2 O  px                39      1.059817  3 O  px         
+    53     -0.817508  4 C  px                21     -0.662253  2 O  px         
+    35     -0.662253  3 O  px                17      0.266192  1 Na d  1       
+     7     -0.205048  1 Na px                67      0.143788  5 C  px         
+    49      0.108762  4 C  px                73     -0.065354  5 C  d  1       
 
- Vector   55  Occ=0.000000D+00  E= 1.177282D+00  Symmetry=a1
-              MO Center=  5.7D-17, -2.0D-14,  1.6D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.177833D+00  Symmetry=a1
+              MO Center=  1.7D-17, -1.2D-14,  1.6D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.975899  4 C  s                 27     -1.263964  2 O  pz         
-    41     -1.263964  3 O  pz                 6     -0.866180  1 Na s          
-     9     -0.813147  1 Na pz                24     -0.670927  2 O  s          
-    38     -0.670927  3 O  s                 23      0.602471  2 O  pz         
-    37      0.602471  3 O  pz                66     -0.418984  5 C  s          
+    52      1.970068  4 C  s                 27     -1.263245  2 O  pz         
+    41     -1.263245  3 O  pz                 6     -0.868498  1 Na s          
+     9     -0.817479  1 Na pz                24     -0.674504  2 O  s          
+    38     -0.674504  3 O  s                 23      0.602513  2 O  pz         
+    37      0.602513  3 O  pz                26     -0.411985  2 O  py         
 
- Vector   56  Occ=0.000000D+00  E= 1.326490D+00  Symmetry=b2
-              MO Center= -5.5D-17,  1.6D-14, -1.4D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.326729D+00  Symmetry=b2
+              MO Center= -7.5D-17,  8.5D-15, -1.4D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.441920  2 O  pz                41     -1.441920  3 O  pz         
-    54      1.243799  4 C  py                 8     -0.729169  1 Na py         
-    15     -0.687039  1 Na d -1              23     -0.651057  2 O  pz         
-    37      0.651057  3 O  pz                68      0.529522  5 C  py         
-    24      0.454459  2 O  s                 38     -0.454459  3 O  s          
+    27      1.438956  2 O  pz                41     -1.438956  3 O  pz         
+    54      1.234708  4 C  py                 8     -0.725619  1 Na py         
+    15     -0.685075  1 Na d -1              23     -0.651068  2 O  pz         
+    37      0.651068  3 O  pz                68      0.535075  5 C  py         
+    24      0.451833  2 O  s                 38     -0.451833  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.374516D+00  Symmetry=b1
-              MO Center=  6.0D-17,  7.1D-14,  9.7D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.375084D+00  Symmetry=b1
+              MO Center=  5.8D-17,  7.3D-14,  9.7D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.606048  4 C  d  1              73     -0.537224  5 C  d  1       
-    53      0.293904  4 C  px                28      0.226484  2 O  d -2       
-    42     -0.226484  3 O  d -2              25     -0.124545  2 O  px         
-    39     -0.124545  3 O  px                17      0.122928  1 Na d  1       
-    63      0.115068  5 C  px                49     -0.101846  4 C  px         
+    59      0.605960  4 C  d  1              73     -0.537156  5 C  d  1       
+    53      0.294605  4 C  px                28      0.226679  2 O  d -2       
+    42     -0.226679  3 O  d -2              25     -0.125306  2 O  px         
+    39     -0.125306  3 O  px                17      0.122202  1 Na d  1       
+    63      0.114639  5 C  px                49     -0.102268  4 C  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.440888D+00  Symmetry=a2
-              MO Center=  8.9D-17, -1.2D-14,  4.1D-01, r^2= 1.6D+00
+ Vector   58  Occ=0.000000D+00  E= 1.441581D+00  Symmetry=a2
+              MO Center=  5.7D-17, -1.4D-14,  4.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.596337  4 C  d -2              28     -0.285639  2 O  d -2       
-    42     -0.285639  3 O  d -2              70      0.277295  5 C  d -2       
-    31      0.256663  2 O  d  1              45     -0.256663  3 O  d  1       
-    25      0.143094  2 O  px                39     -0.143094  3 O  px         
-    14      0.087949  1 Na d -2              21      0.046642  2 O  px         
+    56      0.596055  4 C  d -2              28     -0.285390  2 O  d -2       
+    42     -0.285390  3 O  d -2              70      0.277474  5 C  d -2       
+    31      0.257032  2 O  d  1              45     -0.257032  3 O  d  1       
+    25      0.142232  2 O  px                39     -0.142232  3 O  px         
+    14      0.087499  1 Na d -2              21      0.047334  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.651862D+00  Symmetry=a2
-              MO Center= -1.8D-16,  6.9D-15,  1.9D+00, r^2= 1.0D+00
+ Vector   59  Occ=0.000000D+00  E= 1.652244D+00  Symmetry=a2
+              MO Center=  1.2D-16,  6.0D-15,  1.9D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.954549  5 C  d -2              28      0.139225  2 O  d -2       
-    42      0.139225  3 O  d -2              56     -0.113955  4 C  d -2       
-    31     -0.102435  2 O  d  1              45      0.102435  3 O  d  1       
-    21     -0.057027  2 O  px                35      0.057027  3 O  px         
-    25      0.038462  2 O  px                39     -0.038462  3 O  px         
+    70      0.954526  5 C  d -2              28      0.139050  2 O  d -2       
+    42      0.139050  3 O  d -2              56     -0.114033  4 C  d -2       
+    31     -0.102598  2 O  d  1              45      0.102598  3 O  d  1       
+    21     -0.057127  2 O  px                35      0.057127  3 O  px         
+    25      0.038546  2 O  px                39     -0.038546  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.726181D+00  Symmetry=a1
-              MO Center=  1.4D-16, -9.1D-15, -1.2D-01, r^2= 3.0D+00
+ Vector   60  Occ=0.000000D+00  E= 1.726703D+00  Symmetry=a1
+              MO Center=  1.2D-16, -1.2D-14, -1.2D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.355123  2 O  s                 38      2.355123  3 O  s          
-    55      1.635901  4 C  pz                20     -1.065337  2 O  s          
-    34     -1.065337  3 O  s                  9     -0.895015  1 Na pz         
-    26      0.862842  2 O  py                40     -0.862842  3 O  py         
-     6     -0.849128  1 Na s                 66     -0.665981  5 C  s          
+    24      2.343653  2 O  s                 38      2.343653  3 O  s          
+    55      1.645381  4 C  pz                20     -1.058597  2 O  s          
+    34     -1.058597  3 O  s                  9     -0.890400  1 Na pz         
+    26      0.859748  2 O  py                40     -0.859748  3 O  py         
+     6     -0.843460  1 Na s                 66     -0.674473  5 C  s          
 
- Vector   61  Occ=0.000000D+00  E= 1.765022D+00  Symmetry=a1
-              MO Center= -1.1D-17,  6.9D-14,  6.1D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.765555D+00  Symmetry=a1
+              MO Center= -2.2D-17,  7.4D-14,  6.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.596942  4 C  s                 24     -1.155031  2 O  s          
-    38     -1.155031  3 O  s                 66     -1.105999  5 C  s          
-    55      0.708975  4 C  pz                20      0.570178  2 O  s          
-    34      0.570178  3 O  s                 48     -0.571848  4 C  s          
-    26     -0.398609  2 O  py                40      0.398609  3 O  py         
+    52      2.609006  4 C  s                 24     -1.184700  2 O  s          
+    38     -1.184700  3 O  s                 66     -1.096303  5 C  s          
+    55      0.687347  4 C  pz                20      0.582788  2 O  s          
+    34      0.582788  3 O  s                 48     -0.566822  4 C  s          
+    26     -0.409594  2 O  py                40      0.409594  3 O  py         
 
- Vector   62  Occ=0.000000D+00  E= 1.832289D+00  Symmetry=b2
-              MO Center=  5.2D-17,  2.3D-13,  1.4D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.833157D+00  Symmetry=b2
+              MO Center=  6.3D-17,  2.2D-13,  1.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.561330  2 O  d  0              44     -0.561330  3 O  d  0       
-    68      0.531645  5 C  py                57     -0.466958  4 C  d -1       
-    22      0.276083  2 O  py                36      0.276083  3 O  py         
-    15      0.265041  1 Na d -1               8      0.235424  1 Na py         
-    24      0.230234  2 O  s                 38     -0.230234  3 O  s          
+    30      0.561714  2 O  d  0              44     -0.561714  3 O  d  0       
+    68      0.524574  5 C  py                57     -0.467413  4 C  d -1       
+    22      0.275158  2 O  py                36      0.275158  3 O  py         
+    15      0.265729  1 Na d -1              24      0.248582  2 O  s          
+    38     -0.248582  3 O  s                  8      0.235137  1 Na py         
 
- Vector   63  Occ=0.000000D+00  E= 1.856906D+00  Symmetry=a2
-              MO Center=  9.1D-16,  1.6D-11, -5.1D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.857341D+00  Symmetry=a2
+              MO Center=  8.8D-16,  1.8D-11, -5.0D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.546229  2 O  d  1              45     -0.546229  3 O  d  1       
-    28      0.454274  2 O  d -2              42      0.454274  3 O  d -2       
-    14      0.117267  1 Na d -2              25      0.081973  2 O  px         
-    39     -0.081973  3 O  px                21     -0.053440  2 O  px         
-    35      0.053440  3 O  px         
+    31      0.545958  2 O  d  1              45     -0.545958  3 O  d  1       
+    28      0.454569  2 O  d -2              42      0.454569  3 O  d -2       
+    14      0.116632  1 Na d -2              25      0.081778  2 O  px         
+    39     -0.081778  3 O  px                21     -0.053443  2 O  px         
+    35      0.053443  3 O  px         
 
- Vector   64  Occ=0.000000D+00  E= 1.859574D+00  Symmetry=b1
-              MO Center= -8.0D-18, -1.6D-11,  2.9D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.859633D+00  Symmetry=b1
+              MO Center= -1.5D-17, -1.8D-11,  2.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.592554  2 O  d  1              45      0.592554  3 O  d  1       
-    73      0.440083  5 C  d  1              28      0.242704  2 O  d -2       
-    42     -0.242704  3 O  d -2              17      0.196777  1 Na d  1       
-    59      0.146982  4 C  d  1              67      0.142890  5 C  px         
-     7     -0.130026  1 Na px                53     -0.129197  4 C  px         
+    31      0.592289  2 O  d  1              45      0.592289  3 O  d  1       
+    73      0.440817  5 C  d  1              28      0.242573  2 O  d -2       
+    42     -0.242573  3 O  d -2              17      0.195937  1 Na d  1       
+    59      0.146707  4 C  d  1              67      0.143272  5 C  px         
+     7     -0.129437  1 Na px                53     -0.129983  4 C  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.895811D+00  Symmetry=b2
-              MO Center= -7.8D-16,  1.8D-14,  7.5D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.896712D+00  Symmetry=b2
+              MO Center= -7.7D-16,  3.0D-14,  7.8D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.362086  4 C  py                24      3.189641  2 O  s          
-    38     -3.189641  3 O  s                 68     -1.512823  5 C  py         
-    20     -1.134614  2 O  s                 34      1.134614  3 O  s          
-    26      0.738683  2 O  py                40      0.738683  3 O  py         
-    76     -0.520975  6 H  s                 78      0.520975  7 H  s          
+    54      3.371701  4 C  py                24      3.193820  2 O  s          
+    38     -3.193820  3 O  s                 68     -1.520462  5 C  py         
+    20     -1.135444  2 O  s                 34      1.135444  3 O  s          
+    26      0.739738  2 O  py                40      0.739738  3 O  py         
+    76     -0.523571  6 H  s                 78      0.523571  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.943370D+00  Symmetry=a1
-              MO Center=  1.3D-16, -7.9D-14,  4.3D-01, r^2= 2.5D+00
+ Vector   66  Occ=0.000000D+00  E= 1.944419D+00  Symmetry=a1
+              MO Center=  1.2D-16, -1.0D-13,  4.3D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.308889  4 C  pz                52     -1.891619  4 C  s          
-    24      1.063661  2 O  s                 38      1.063661  3 O  s          
-    66     -1.020401  5 C  s                  9      0.781956  1 Na pz         
-     6      0.729487  1 Na s                 26      0.532072  2 O  py         
-    40     -0.532072  3 O  py                60      0.491587  4 C  d  2       
+    55      2.307451  4 C  pz                52     -1.886985  4 C  s          
+    24      1.062276  2 O  s                 38      1.062276  3 O  s          
+    66     -1.018981  5 C  s                  9      0.781060  1 Na pz         
+     6      0.727639  1 Na s                 26      0.530942  2 O  py         
+    40     -0.530942  3 O  py                60      0.491228  4 C  d  2       
 
- Vector   67  Occ=0.000000D+00  E= 1.995425D+00  Symmetry=b2
-              MO Center=  5.6D-18,  5.0D-14,  3.3D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 1.996301D+00  Symmetry=b2
+              MO Center=  9.8D-18,  9.3D-14,  3.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.314052  4 C  py                24      1.455971  2 O  s          
-    38     -1.455971  3 O  s                 68     -0.923007  5 C  py         
-    27      0.617661  2 O  pz                41     -0.617661  3 O  pz         
-    32      0.463497  2 O  d  2              46     -0.463497  3 O  d  2       
-    71      0.418128  5 C  d -1              57     -0.415405  4 C  d -1       
+    54      2.303842  4 C  py                24      1.449036  2 O  s          
+    38     -1.449036  3 O  s                 68     -0.915536  5 C  py         
+    27      0.616018  2 O  pz                41     -0.616018  3 O  pz         
+    32      0.462659  2 O  d  2              46     -0.462659  3 O  d  2       
+    71      0.419869  5 C  d -1              57     -0.416106  4 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.033414D+00  Symmetry=a1
-              MO Center=  8.7D-17, -2.3D-13,  1.2D+00, r^2= 2.4D+00
+ Vector   68  Occ=0.000000D+00  E= 2.034339D+00  Symmetry=a1
+              MO Center=  7.7D-17, -2.5D-13,  1.2D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.521723  5 C  s                 55     -0.806555  4 C  pz         
-    74     -0.754618  5 C  d  2              24     -0.531489  2 O  s          
-    38     -0.531489  3 O  s                 62     -0.445577  5 C  s          
-    75     -0.425524  6 H  s                 77     -0.425524  7 H  s          
-    69     -0.422232  5 C  pz                30     -0.319133  2 O  d  0       
+    66      1.530156  5 C  s                 55     -0.817421  4 C  pz         
+    74     -0.754416  5 C  d  2              24     -0.534308  2 O  s          
+    38     -0.534308  3 O  s                 62     -0.445704  5 C  s          
+    69     -0.427956  5 C  pz                75     -0.425507  6 H  s          
+    77     -0.425507  7 H  s                 30     -0.317783  2 O  d  0       
 
- Vector   69  Occ=0.000000D+00  E= 2.068464D+00  Symmetry=b1
-              MO Center=  2.6D-17, -2.5D-14,  7.9D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.069084D+00  Symmetry=b1
+              MO Center=  2.3D-17, -2.6D-14,  8.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.672784  5 C  d  1              53     -0.590340  4 C  px         
-    31     -0.422788  2 O  d  1              45     -0.422788  3 O  d  1       
-    28      0.389352  2 O  d -2              42     -0.389352  3 O  d -2       
-    25      0.311492  2 O  px                39      0.311492  3 O  px         
-    67      0.271834  5 C  px                49     -0.235384  4 C  px         
+    73      0.672783  5 C  d  1              53     -0.590468  4 C  px         
+    31     -0.423073  2 O  d  1              45     -0.423073  3 O  d  1       
+    28      0.388791  2 O  d -2              42     -0.388791  3 O  d -2       
+    25      0.311765  2 O  px                39      0.311765  3 O  px         
+    67      0.271686  5 C  px                49     -0.235515  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.115722D+00  Symmetry=b2
-              MO Center= -6.6D-17,  3.1D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.115786D+00  Symmetry=b2
+              MO Center= -2.7D-17,  2.9D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.093294  4 C  py                24      1.563997  2 O  s          
-    38     -1.563997  3 O  s                 68     -1.317486  5 C  py         
-    71     -0.758080  5 C  d -1              75     -0.640408  6 H  s          
-    77      0.640408  7 H  s                 20     -0.504300  2 O  s          
-    34      0.504300  3 O  s                 27      0.474973  2 O  pz         
+    54      2.096684  4 C  py                24      1.565382  2 O  s          
+    38     -1.565382  3 O  s                 68     -1.322289  5 C  py         
+    71     -0.758217  5 C  d -1              75     -0.640696  6 H  s          
+    77      0.640696  7 H  s                 20     -0.503646  2 O  s          
+    34      0.503646  3 O  s                 27      0.476030  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.183430D+00  Symmetry=a1
-              MO Center=  5.8D-17, -5.6D-14,  1.2D+00, r^2= 2.0D+00
+ Vector   71  Occ=0.000000D+00  E= 2.184387D+00  Symmetry=a1
+              MO Center=  6.6D-17, -6.3D-14,  1.2D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.332916  4 C  pz                69      0.794904  5 C  pz         
-    66     -0.768171  5 C  s                 72     -0.581461  5 C  d  0       
-    24      0.571354  2 O  s                 38      0.571354  3 O  s          
-    74     -0.569794  5 C  d  2              60      0.516611  4 C  d  2       
-    48      0.359079  4 C  s                 51      0.330973  4 C  pz         
+    55      1.329461  4 C  pz                69      0.792309  5 C  pz         
+    66     -0.766068  5 C  s                 72     -0.582191  5 C  d  0       
+    24      0.570391  2 O  s                 38      0.570391  3 O  s          
+    74     -0.571194  5 C  d  2              60      0.515092  4 C  d  2       
+    48      0.356904  4 C  s                 51      0.332283  4 C  pz         
 
- Vector   72  Occ=0.000000D+00  E= 2.452748D+00  Symmetry=a1
-              MO Center=  2.8D-16, -4.1D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.453439D+00  Symmetry=a1
+              MO Center=  3.0D-16, -3.9D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.020309  5 C  s                 52     -2.502242  4 C  s          
-    55     -2.222634  4 C  pz                69     -1.456943  5 C  pz         
-    72      0.852292  5 C  d  0              60      0.625948  4 C  d  2       
-    58     -0.520584  4 C  d  0              48      0.449170  4 C  s          
-    51     -0.388195  4 C  pz                65     -0.349909  5 C  pz         
+    66      3.018882  5 C  s                 52     -2.502242  4 C  s          
+    55     -2.221478  4 C  pz                69     -1.455799  5 C  pz         
+    72      0.851296  5 C  d  0              60      0.627182  4 C  d  2       
+    58     -0.521153  4 C  d  0              48      0.449571  4 C  s          
+    51     -0.386590  4 C  pz                65     -0.349801  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.493677D+00  Symmetry=b1
-              MO Center= -1.9D-16, -3.5D-14,  4.7D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.494612D+00  Symmetry=b1
+              MO Center= -2.1D-16, -3.6D-14,  4.7D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.890587  4 C  d  1              28     -0.596248  2 O  d -2       
-    42      0.596248  3 O  d -2              73      0.421545  5 C  d  1       
-    25     -0.294277  2 O  px                39     -0.294277  3 O  px         
-    53      0.227894  4 C  px                49      0.191977  4 C  px         
-    17     -0.070937  1 Na d  1               7      0.061794  1 Na px         
+    59      0.890675  4 C  d  1              28     -0.596830  2 O  d -2       
+    42      0.596830  3 O  d -2              73      0.420521  5 C  d  1       
+    25     -0.294825  2 O  px                39     -0.294825  3 O  px         
+    53      0.229076  4 C  px                49      0.192767  4 C  px         
+    17     -0.070858  1 Na d  1               7      0.061651  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.661129D+00  Symmetry=a2
-              MO Center=  6.5D-17, -3.8D-15,  3.1D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.662358D+00  Symmetry=a2
+              MO Center=  8.2D-17, -1.2D-15,  3.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.034344  4 C  d -2              28      0.545888  2 O  d -2       
-    42      0.545888  3 O  d -2              31     -0.422939  2 O  d  1       
-    45      0.422939  3 O  d  1              25      0.251591  2 O  px         
-    39     -0.251591  3 O  px                70     -0.107205  5 C  d -2       
+    56      1.035021  4 C  d -2              28      0.546067  2 O  d -2       
+    42      0.546067  3 O  d -2              31     -0.423194  2 O  d  1       
+    45      0.423194  3 O  d  1              25      0.251820  2 O  px         
+    39     -0.251820  3 O  px                70     -0.106984  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.805156D+00  Symmetry=b2
-              MO Center= -1.7D-17,  1.2D-13,  5.4D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.806380D+00  Symmetry=b2
+              MO Center= -2.1D-17,  6.4D-14,  5.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.274934  2 O  s                 38     -2.274934  3 O  s          
-    54      2.108966  4 C  py                27      0.913459  2 O  pz         
-    41     -0.913459  3 O  pz                50      0.857483  4 C  py         
-    20     -0.833111  2 O  s                 34      0.833111  3 O  s          
-    26      0.812432  2 O  py                40      0.812432  3 O  py         
+    24      2.274816  2 O  s                 38     -2.274816  3 O  s          
+    54      2.107538  4 C  py                27      0.913204  2 O  pz         
+    41     -0.913204  3 O  pz                50      0.856237  4 C  py         
+    20     -0.833547  2 O  s                 34      0.833547  3 O  s          
+    26      0.811580  2 O  py                40      0.811580  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.936519D+00  Symmetry=a1
-              MO Center= -1.7D-18, -3.0D-13,  1.7D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.937565D+00  Symmetry=a1
+              MO Center= -2.9D-18, -4.2D-13,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.615112  4 C  s                 24      2.482671  2 O  s          
-    38      2.482671  3 O  s                 55      1.728488  4 C  pz         
-    26      1.433622  2 O  py                40     -1.433622  3 O  py         
-    48     -1.351029  4 C  s                 32     -0.716477  2 O  d  2       
-    46     -0.716477  3 O  d  2              20     -0.711007  2 O  s          
+    52     -2.615819  4 C  s                 24      2.486306  2 O  s          
+    38      2.486306  3 O  s                 55      1.728438  4 C  pz         
+    26      1.434890  2 O  py                40     -1.434890  3 O  py         
+    48     -1.355983  4 C  s                 32     -0.716905  2 O  d  2       
+    46     -0.716905  3 O  d  2              20     -0.711286  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.003838D+00  Symmetry=b2
-              MO Center=  1.7D-17,  1.1D-13,  4.8D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 3.004003D+00  Symmetry=b2
+              MO Center=  6.2D-17,  2.7D-13,  4.8D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.903182  2 O  s                 38     -1.903182  3 O  s          
-    54      1.550110  4 C  py                57     -1.161998  4 C  d -1       
-    50      1.124245  4 C  py                26      0.919895  2 O  py         
-    40      0.919895  3 O  py                32     -0.611309  2 O  d  2       
-    46      0.611309  3 O  d  2              68     -0.589856  5 C  py         
+    24      1.905144  2 O  s                 38     -1.905144  3 O  s          
+    54      1.548533  4 C  py                57     -1.161500  4 C  d -1       
+    50      1.127375  4 C  py                26      0.920936  2 O  py         
+    40      0.920936  3 O  py                32     -0.612208  2 O  d  2       
+    46      0.612208  3 O  d  2              68     -0.588281  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.109454D+00  Symmetry=a1
-              MO Center= -3.1D-17,  4.9D-14,  3.6D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.110866D+00  Symmetry=a1
+              MO Center= -3.0D-17,  4.8D-14,  3.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.098160  4 C  s                 58     -0.991400  4 C  d  0       
-    60     -0.915572  4 C  d  2              24     -0.796749  2 O  s          
-    38     -0.796749  3 O  s                 29     -0.744353  2 O  d -1       
-    43      0.744353  3 O  d -1              27     -0.627062  2 O  pz         
-    41     -0.627062  3 O  pz                48      0.606217  4 C  s          
+    52      1.094232  4 C  s                 58     -0.992593  4 C  d  0       
+    60     -0.915385  4 C  d  2              24     -0.792307  2 O  s          
+    38     -0.792307  3 O  s                 29     -0.744104  2 O  d -1       
+    43      0.744104  3 O  d -1              27     -0.627272  2 O  pz         
+    41     -0.627272  3 O  pz                48      0.606110  4 C  s          
 
 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.844314D+01  Symmetry=a1
-              MO Center= -1.4D-23,  8.2D-21, -2.0D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.844327D+01  Symmetry=a1
+              MO Center= -1.4D-23, -4.7D-21, -2.0D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997729  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909319D+01  Symmetry=b2
-              MO Center=  1.2D-17,  3.9D-11, -1.3D-02, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909264D+01  Symmetry=b2
+              MO Center=  2.5D-17, -1.0D-10, -1.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703723  2 O  s                 33     -0.703723  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909312D+01  Symmetry=a1
-              MO Center= -4.5D-29, -3.9D-11, -1.3D-02, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909257D+01  Symmetry=a1
+              MO Center= -1.0D-20,  1.0D-10, -1.2D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703687  2 O  s                 33      0.703687  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027861D+01  Symmetry=a1
-              MO Center=  3.5D-20, -1.7D-17,  5.9D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027808D+01  Symmetry=a1
+              MO Center=  4.9D-21, -2.4D-17,  5.9D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995123  4 C  s                 48      0.036665  4 C  s          
+    47      0.995124  4 C  s                 48      0.036670  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.018299D+01  Symmetry=a1
-              MO Center=  3.6D-21, -1.8D-18,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.018256D+01  Symmetry=a1
+              MO Center=  9.4D-21,  2.8D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.995206  5 C  s                 62      0.033858  5 C  s          
+    61      0.995206  5 C  s                 62      0.033857  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.181078D+00  Symmetry=a1
-              MO Center= -1.7D-17,  2.0D-18, -2.0D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.181147D+00  Symmetry=a1
+              MO Center=  4.1D-17,  2.5D-19, -2.0D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026749  1 Na s                  1     -0.246123  1 Na s          
+     2      1.026753  1 Na s                  1     -0.246123  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.114071D+00  Symmetry=a1
-              MO Center=  2.5D-15,  5.2D-17, -1.9D+00, r^2= 3.4D-01
+ Vector    7  Occ=1.000000D+00  E=-1.114117D+00  Symmetry=a1
+              MO Center= -9.4D-15, -1.3D-15, -1.9D+00, r^2= 3.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.982698  1 Na pz                24      0.042326  2 O  s          
-    38      0.042326  3 O  s                 20      0.037303  2 O  s          
-    34      0.037303  3 O  s                 48      0.030225  4 C  s          
+     5      0.983001  1 Na pz                24      0.041894  2 O  s          
+    38      0.041894  3 O  s                 20      0.036824  2 O  s          
+    34      0.036824  3 O  s                 48      0.029826  4 C  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.113823D+00  Symmetry=b1
-              MO Center= -2.5D-15,  3.5D-17, -2.0D+00, r^2= 2.4D-01
+ Vector    8  Occ=1.000000D+00  E=-1.113875D+00  Symmetry=b1
+              MO Center=  9.1D-15,  1.8D-17, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.996017  1 Na px         
+     3      0.996024  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.112891D+00  Symmetry=b2
-              MO Center= -2.9D-17,  1.6D-16, -2.0D+00, r^2= 2.4D-01
+ Vector    9  Occ=1.000000D+00  E=-1.112940D+00  Symmetry=b2
+              MO Center=  2.3D-17,  1.0D-15, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.994882  1 Na py         
+     4      0.994913  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.020762D+00  Symmetry=a1
-              MO Center=  7.0D-17,  2.1D-14,  1.3D-01, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.020467D+00  Symmetry=a1
+              MO Center= -1.5D-18, -2.2D-15,  1.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.278474  2 O  s                 34      0.278474  3 O  s          
-    24      0.272651  2 O  s                 38      0.272651  3 O  s          
-    48      0.258375  4 C  s                  5     -0.159452  1 Na pz         
-    47     -0.134038  4 C  s                 19     -0.129109  2 O  s          
-    33     -0.129109  3 O  s                 22      0.099156  2 O  py         
+    20      0.278563  2 O  s                 34      0.278563  3 O  s          
+    24      0.272849  2 O  s                 38      0.272849  3 O  s          
+    48      0.258553  4 C  s                  5     -0.157646  1 Na pz         
+    47     -0.134075  4 C  s                 19     -0.129166  2 O  s          
+    33     -0.129166  3 O  s                 22      0.099231  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.287641D-01  Symmetry=b2
-              MO Center= -2.5D-16, -2.3D-14,  1.4D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.283931D-01  Symmetry=b2
+              MO Center= -1.0D-16,  2.3D-15,  1.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.336438  2 O  s                 38     -0.336438  3 O  s          
-    20      0.330032  2 O  s                 34     -0.330032  3 O  s          
-    50     -0.257728  4 C  py                19     -0.151489  2 O  s          
-    33      0.151489  3 O  s                 22      0.076285  2 O  py         
-    36      0.076285  3 O  py                23      0.051605  2 O  pz         
+    24      0.336318  2 O  s                 38     -0.336318  3 O  s          
+    20      0.330038  2 O  s                 34     -0.330038  3 O  s          
+    50     -0.257952  4 C  py                19     -0.151495  2 O  s          
+    33      0.151495  3 O  s                 22      0.076296  2 O  py         
+    36      0.076296  3 O  py                23      0.051626  2 O  pz         
 
- Vector   12  Occ=1.000000D+00  E=-6.835015D-01  Symmetry=a1
-              MO Center= -3.0D-18, -2.2D-16,  1.7D+00, r^2= 1.4D+00
+ Vector   12  Occ=1.000000D+00  E=-6.829305D-01  Symmetry=a1
+              MO Center= -1.9D-19,  6.7D-16,  1.7D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.356479  5 C  s                 66      0.310076  5 C  s          
-    51      0.227953  4 C  pz                61     -0.182401  5 C  s          
-    48      0.141646  4 C  s                 75      0.126440  6 H  s          
-    77      0.126440  7 H  s                 24     -0.119231  2 O  s          
-    38     -0.119231  3 O  s                 52      0.107441  4 C  s          
+    62      0.356643  5 C  s                 66      0.309989  5 C  s          
+    51      0.227696  4 C  pz                61     -0.182444  5 C  s          
+    48      0.141441  4 C  s                 75      0.126653  6 H  s          
+    77      0.126653  7 H  s                 24     -0.118842  2 O  s          
+    38     -0.118842  3 O  s                 52      0.107295  4 C  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.051249D-01  Symmetry=a1
-              MO Center=  3.0D-17,  7.0D-15,  1.2D+00, r^2= 2.8D+00
+ Vector   13  Occ=1.000000D+00  E=-5.046429D-01  Symmetry=a1
+              MO Center=  1.4D-17,  2.6D-15,  1.2D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65     -0.294395  5 C  pz                48      0.270095  4 C  s          
-    52      0.231833  4 C  s                 24     -0.223702  2 O  s          
-    38     -0.223702  3 O  s                 20     -0.143567  2 O  s          
-    34     -0.143567  3 O  s                 75     -0.144079  6 H  s          
-    77     -0.144079  7 H  s                 22      0.140799  2 O  py         
+    65     -0.294044  5 C  pz                48      0.270412  4 C  s          
+    52      0.229911  4 C  s                 24     -0.223739  2 O  s          
+    38     -0.223739  3 O  s                 20     -0.143629  2 O  s          
+    34     -0.143629  3 O  s                 75     -0.143757  6 H  s          
+    77     -0.143757  7 H  s                 22      0.141044  2 O  py         
 
- Vector   14  Occ=1.000000D+00  E=-4.376195D-01  Symmetry=b2
-              MO Center= -4.6D-16, -3.3D-14,  1.3D+00, r^2= 2.8D+00
+ Vector   14  Occ=1.000000D+00  E=-4.373303D-01  Symmetry=b2
+              MO Center=  4.4D-31, -9.9D-16,  1.3D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.346945  5 C  py                50      0.234314  4 C  py         
-    23     -0.178269  2 O  pz                37      0.178269  3 O  pz         
-    75     -0.178676  6 H  s                 77      0.178676  7 H  s          
-    24      0.175900  2 O  s                 38     -0.175900  3 O  s          
-    68      0.148680  5 C  py                22     -0.136073  2 O  py         
+    64      0.347267  5 C  py                50      0.233857  4 C  py         
+    75     -0.179027  6 H  s                 77      0.179027  7 H  s          
+    23     -0.178010  2 O  pz                37      0.178010  3 O  pz         
+    24      0.175350  2 O  s                 38     -0.175350  3 O  s          
+    68      0.148309  5 C  py                22     -0.135879  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.322342D-01  Symmetry=a1
-              MO Center=  5.1D-16,  3.0D-14,  5.6D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.317876D-01  Symmetry=a1
+              MO Center=  5.0D-16, -1.5D-15,  5.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.348682  4 C  pz                22     -0.299353  2 O  py         
-    36      0.299353  3 O  py                65     -0.234582  5 C  pz         
-    24      0.201347  2 O  s                 38      0.201347  3 O  s          
-    26     -0.175188  2 O  py                40      0.175188  3 O  py         
-    69     -0.125583  5 C  pz                20      0.109668  2 O  s          
+    51      0.348814  4 C  pz                22     -0.299338  2 O  py         
+    36      0.299338  3 O  py                65     -0.234672  5 C  pz         
+    24      0.201010  2 O  s                 38      0.201010  3 O  s          
+    26     -0.175297  2 O  py                40      0.175297  3 O  py         
+    69     -0.126362  5 C  pz                20      0.109475  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-3.923107D-01  Symmetry=b1
-              MO Center= -6.7D-16,  2.6D-15,  3.0D-01, r^2= 1.6D+00
+ Vector   16  Occ=1.000000D+00  E=-3.917305D-01  Symmetry=b1
+              MO Center= -7.3D-16,  2.6D-15,  3.0D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.382792  4 C  px                21      0.310058  2 O  px         
-    35      0.310058  3 O  px                53      0.208387  4 C  px         
-    25      0.194047  2 O  px                39      0.194047  3 O  px         
-    63      0.089360  5 C  px                67      0.049747  5 C  px         
+    49      0.382702  4 C  px                21      0.310412  2 O  px         
+    35      0.310412  3 O  px                53      0.207066  4 C  px         
+    25      0.194621  2 O  px                39      0.194621  3 O  px         
+    63      0.089145  5 C  px                67      0.049833  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.841893D-01  Symmetry=b2
-              MO Center=  8.4D-16, -3.8D-15,  9.6D-01, r^2= 3.2D+00
+ Vector   17  Occ=1.000000D+00  E=-3.839998D-01  Symmetry=b2
+              MO Center=  1.1D-16,  1.3D-15,  9.6D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.283911  4 C  py                64     -0.283606  5 C  py         
-    22     -0.244618  2 O  py                36     -0.244618  3 O  py         
-    23     -0.181555  2 O  pz                37      0.181555  3 O  pz         
-    75      0.173255  6 H  s                 76      0.172477  6 H  s          
-    77     -0.173255  7 H  s                 78     -0.172477  7 H  s          
+    50      0.284132  4 C  py                64     -0.283201  5 C  py         
+    22     -0.244636  2 O  py                36     -0.244636  3 O  py         
+    23     -0.181878  2 O  pz                37      0.181878  3 O  pz         
+    75      0.173121  6 H  s                 76      0.172716  6 H  s          
+    77     -0.173121  7 H  s                 78     -0.172716  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.611563D-01  Symmetry=a1
-              MO Center= -1.7D-16,  2.8D-14,  2.0D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.606779D-01  Symmetry=a1
+              MO Center= -9.4D-17,  2.0D-14,  2.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.403580  2 O  pz                37      0.403580  3 O  pz         
-    27      0.281728  2 O  pz                41      0.281728  3 O  pz         
-    65      0.234287  5 C  pz                66     -0.220635  5 C  s          
-     6     -0.188075  1 Na s                 51     -0.144809  4 C  pz         
-     9     -0.101422  1 Na pz                69      0.100201  5 C  pz         
+    23      0.403349  2 O  pz                37      0.403349  3 O  pz         
+    27      0.281572  2 O  pz                41      0.281572  3 O  pz         
+    65      0.234504  5 C  pz                66     -0.220840  5 C  s          
+     6     -0.188183  1 Na s                 51     -0.144794  4 C  pz         
+     9     -0.101686  1 Na pz                69      0.101004  5 C  pz         
 
- Vector   19  Occ=1.000000D+00  E=-2.475950D-01  Symmetry=a2
-              MO Center= -2.3D-16, -2.6D-15, -1.0D-03, r^2= 1.9D+00
+ Vector   19  Occ=1.000000D+00  E=-2.472172D-01  Symmetry=a2
+              MO Center= -7.1D-16, -3.6D-15, -3.0D-04, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.451803  2 O  px                35     -0.451803  3 O  px         
-    25      0.361633  2 O  px                39     -0.361633  3 O  px         
-    56     -0.042241  4 C  d -2       
+    21      0.451794  2 O  px                35     -0.451794  3 O  px         
+    25      0.361686  2 O  px                39     -0.361686  3 O  px         
+    56     -0.042228  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.404433D-01  Symmetry=b2
-              MO Center= -2.2D-17, -2.7D-14,  8.5D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.398797D-01  Symmetry=b2
+              MO Center=  3.9D-16, -2.3D-14,  8.5D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.334074  2 O  pz                37      0.334074  3 O  pz         
-    22      0.322019  2 O  py                36      0.322019  3 O  py         
+    23     -0.334043  2 O  pz                37      0.334043  3 O  pz         
+    22      0.322148  2 O  py                36      0.322148  3 O  py         
     26      0.260513  2 O  py                40      0.260513  3 O  py         
-    27     -0.227373  2 O  pz                41      0.227373  3 O  pz         
-    54      0.147842  4 C  py                 8     -0.072474  1 Na py         
+    27     -0.227374  2 O  pz                41      0.227374  3 O  pz         
+    54      0.147717  4 C  py                 8     -0.072623  1 Na py         
 
- Vector   21  Occ=0.000000D+00  E=-9.088689D-02  Symmetry=b1
-              MO Center=  3.3D-14,  9.1D-17,  1.5D+00, r^2= 2.1D+00
+ Vector   21  Occ=0.000000D+00  E=-9.026915D-02  Symmetry=b1
+              MO Center= -1.2D-17, -1.5D-16,  1.5D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67      0.489369  5 C  px                63      0.451476  5 C  px         
-    21     -0.215666  2 O  px                35     -0.215666  3 O  px         
-    25     -0.184810  2 O  px                39     -0.184810  3 O  px         
-    49      0.161677  4 C  px                53      0.100634  4 C  px         
-     7     -0.081223  1 Na px                59     -0.034833  4 C  d  1       
+    67      0.490257  5 C  px                63      0.451858  5 C  px         
+    21     -0.215022  2 O  px                35     -0.215022  3 O  px         
+    25     -0.184205  2 O  px                39     -0.184205  3 O  px         
+    49      0.161623  4 C  px                53      0.099643  4 C  px         
+     7     -0.080926  1 Na px                59     -0.034779  4 C  d  1       
 
- Vector   22  Occ=0.000000D+00  E=-3.605077D-03  Symmetry=a1
-              MO Center= -1.1D-15, -8.0D-17, -2.3D+00, r^2= 9.1D+00
+ Vector   22  Occ=0.000000D+00  E=-3.636246D-03  Symmetry=a1
+              MO Center=  7.7D-15,  1.2D-15, -2.3D+00, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.150706  1 Na s                  2     -0.199109  1 Na s          
-    66     -0.181343  5 C  s                 24     -0.132612  2 O  s          
-    38     -0.132612  3 O  s                  9     -0.113728  1 Na pz         
-     6     -0.103120  1 Na s                 23      0.068966  2 O  pz         
-    37      0.068966  3 O  pz                20     -0.059174  2 O  s          
+    10      1.145764  1 Na s                  2     -0.198848  1 Na s          
+    66     -0.180002  5 C  s                 24     -0.130128  2 O  s          
+    38     -0.130128  3 O  s                  9     -0.113109  1 Na pz         
+     6     -0.098940  1 Na s                 23      0.069198  2 O  pz         
+    37      0.069198  3 O  pz                20     -0.058647  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.877208D-02  Symmetry=b1
-              MO Center= -8.3D-15,  8.8D-16, -2.0D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.889941D-02  Symmetry=b1
+              MO Center= -2.0D-15,  2.3D-16, -2.0D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.031583  1 Na px                49     -0.131178  4 C  px         
-    53     -0.126913  4 C  px                67      0.058453  5 C  px         
-     3     -0.057384  1 Na px                 7     -0.039416  1 Na px         
-    63      0.026146  5 C  px         
+    11      1.031574  1 Na px                49     -0.130583  4 C  px         
+    53     -0.127297  4 C  px                67      0.058510  5 C  px         
+     3     -0.057410  1 Na px                 7     -0.039354  1 Na px         
+    63      0.026156  5 C  px         
 
- Vector   24  Occ=0.000000D+00  E= 2.927670D-02  Symmetry=b2
-              MO Center=  6.7D-28,  1.1D-16, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.924349D-02  Symmetry=b2
+              MO Center= -3.6D-16,  1.0D-14, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.088025  1 Na py                24      0.113774  2 O  s          
-    38     -0.113774  3 O  s                  8     -0.092607  1 Na py         
-    50      0.053350  4 C  py                26     -0.050988  2 O  py         
-    40     -0.050988  3 O  py                 4     -0.048615  1 Na py         
-    20      0.048263  2 O  s                 22     -0.048263  2 O  py         
+    12      1.087793  1 Na py                24      0.113459  2 O  s          
+    38     -0.113459  3 O  s                  8     -0.092196  1 Na py         
+    50      0.053384  4 C  py                26     -0.050997  2 O  py         
+    40     -0.050997  3 O  py                 4     -0.048679  1 Na py         
+    20      0.048233  2 O  s                 22     -0.048274  2 O  py         
 
- Vector   25  Occ=0.000000D+00  E= 3.560330D-02  Symmetry=a1
-              MO Center= -1.9D-14,  8.9D-16, -1.7D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.584246D-02  Symmetry=a1
+              MO Center= -4.3D-15, -9.3D-15, -1.6D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.229570  1 Na pz                10      0.462522  1 Na s          
-     6     -0.364549  1 Na s                 66     -0.242916  5 C  s          
-     9     -0.235997  1 Na pz                24     -0.180083  2 O  s          
-    38     -0.180083  3 O  s                 55     -0.118494  4 C  pz         
-    52     -0.087801  4 C  s                 69     -0.087635  5 C  pz         
+    13      1.229653  1 Na pz                10      0.470855  1 Na s          
+     6     -0.362941  1 Na s                 66     -0.244835  5 C  s          
+     9     -0.235055  1 Na pz                24     -0.179864  2 O  s          
+    38     -0.179864  3 O  s                 55     -0.115317  4 C  pz         
+    52     -0.091470  4 C  s                 69     -0.086018  5 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 1.039043D-01  Symmetry=b1
-              MO Center= -2.4D-16,  1.1D-15,  7.6D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 1.046488D-01  Symmetry=b1
+              MO Center= -3.9D-16,  8.5D-16,  7.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.622326  4 C  px                49      0.558151  4 C  px         
-    67     -0.484357  5 C  px                25     -0.327989  2 O  px         
-    39     -0.327989  3 O  px                21     -0.276576  2 O  px         
-    35     -0.276576  3 O  px                63     -0.270143  5 C  px         
-    11      0.218168  1 Na px                 7     -0.139325  1 Na px         
+    53      0.621955  4 C  px                49      0.559137  4 C  px         
+    67     -0.483635  5 C  px                25     -0.328145  2 O  px         
+    39     -0.328145  3 O  px                21     -0.276472  2 O  px         
+    35     -0.276472  3 O  px                63     -0.269248  5 C  px         
+    11      0.218876  1 Na px                 7     -0.140818  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.331473D-01  Symmetry=a1
-              MO Center= -5.4D-15,  2.4D-15, -3.0D+00, r^2= 9.4D+00
+ Vector   27  Occ=0.000000D+00  E= 1.329784D-01  Symmetry=a1
+              MO Center=  1.5D-15,  5.8D-17, -3.0D+00, r^2= 9.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.977729  1 Na s                 10     -1.705080  1 Na s          
-     9     -0.436251  1 Na pz                13      0.370712  1 Na pz         
-    66      0.111436  5 C  s                  5      0.078143  1 Na pz         
-    23      0.074413  2 O  pz                27      0.074126  2 O  pz         
-    37      0.074413  3 O  pz                41      0.074126  3 O  pz         
+     6      1.976455  1 Na s                 10     -1.705723  1 Na s          
+     9     -0.439206  1 Na pz                13      0.371293  1 Na pz         
+    66      0.108967  5 C  s                  5      0.078520  1 Na pz         
+    23      0.073936  2 O  pz                37      0.073936  3 O  pz         
+    27      0.073407  2 O  pz                41      0.073407  3 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.616791D-01  Symmetry=a1
-              MO Center= -2.6D-16,  1.2D-17,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.618949D-01  Symmetry=a1
+              MO Center=  1.1D-16, -7.1D-17,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.751493  5 C  s                 76     -1.440393  6 H  s          
-    78     -1.440393  7 H  s                 69      0.818732  5 C  pz         
-    10      0.312044  1 Na s                 65      0.257877  5 C  pz         
-    13      0.213161  1 Na pz                62      0.175821  5 C  s          
-     9      0.149342  1 Na pz                 6     -0.140502  1 Na s          
+    66      1.755176  5 C  s                 76     -1.438952  6 H  s          
+    78     -1.438952  7 H  s                 69      0.812740  5 C  pz         
+    10      0.309771  1 Na s                 65      0.258247  5 C  pz         
+    13      0.213307  1 Na pz                62      0.175634  5 C  s          
+     9      0.148022  1 Na pz                 6     -0.138033  1 Na s          
 
- Vector   29  Occ=0.000000D+00  E= 1.702697D-01  Symmetry=b2
-              MO Center= -8.5D-32,  5.5D-16,  6.7D-01, r^2= 1.0D+01
+ Vector   29  Occ=0.000000D+00  E= 1.704837D-01  Symmetry=b2
+              MO Center= -4.6D-18,  5.5D-16,  6.5D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.201856  6 H  s                 78     -1.201856  7 H  s          
-    68      1.097400  5 C  py                 8      0.920936  1 Na py         
-    12     -0.526646  1 Na py                64      0.316415  5 C  py         
-     4     -0.144315  1 Na py                54     -0.135050  4 C  py         
-    50      0.109571  4 C  py                24      0.085007  2 O  s          
+    76      1.199889  6 H  s                 78     -1.199889  7 H  s          
+    68      1.096427  5 C  py                 8      0.924622  1 Na py         
+    12     -0.529045  1 Na py                64      0.315431  5 C  py         
+     4     -0.144918  1 Na py                54     -0.135837  4 C  py         
+    50      0.109095  4 C  py                24      0.084250  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.779508D-01  Symmetry=b1
-              MO Center=  2.8D-15,  1.2D-15, -2.0D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.781032D-01  Symmetry=b1
+              MO Center= -3.3D-15,  5.4D-16, -2.0D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.382491  1 Na px                11     -0.861125  1 Na px         
-     3     -0.222722  1 Na px                25     -0.097366  2 O  px         
-    39     -0.097366  3 O  px                21     -0.092470  2 O  px         
-    35     -0.092470  3 O  px                53      0.053981  4 C  px         
-    63      0.041812  5 C  px                49      0.025843  4 C  px         
+     7      1.382154  1 Na px                11     -0.861051  1 Na px         
+     3     -0.222678  1 Na px                25     -0.097252  2 O  px         
+    39     -0.097252  3 O  px                21     -0.092484  2 O  px         
+    35     -0.092484  3 O  px                53      0.054851  4 C  px         
+    63      0.041346  5 C  px                49      0.026880  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.017240D-01  Symmetry=b2
-              MO Center= -1.1D-15, -1.8D-15, -2.3D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.018150D-01  Symmetry=b2
+              MO Center= -4.3D-16,  2.5D-15, -2.1D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.115877  1 Na py                76     -1.093558  6 H  s          
-    78      1.093558  7 H  s                 68     -0.969898  5 C  py         
-    12     -0.665952  1 Na py                64     -0.292046  5 C  py         
-     4     -0.167506  1 Na py                54      0.162524  4 C  py         
-    24      0.153635  2 O  s                 38     -0.153635  3 O  s          
+     8      1.112095  1 Na py                76     -1.099902  6 H  s          
+    78      1.099902  7 H  s                 68     -0.976823  5 C  py         
+    12     -0.664399  1 Na py                64     -0.293214  5 C  py         
+     4     -0.167052  1 Na py                54      0.166539  4 C  py         
+    24      0.154978  2 O  s                 38     -0.154978  3 O  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.367832D-01  Symmetry=a1
-              MO Center=  7.7D-15, -7.0D-15, -1.1D+00, r^2= 8.1D+00
+ Vector   32  Occ=0.000000D+00  E= 2.366922D-01  Symmetry=a1
+              MO Center=  4.1D-16, -7.6D-15, -1.1D+00, r^2= 8.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.518476  1 Na pz                66     -1.192604  5 C  s          
-    52      1.122136  4 C  s                  6      0.942009  1 Na s          
-    55      0.769703  4 C  pz                13     -0.761943  1 Na pz         
-    69      0.739345  5 C  pz                10     -0.545590  1 Na s          
-    24     -0.341562  2 O  s                 38     -0.341562  3 O  s          
+     9      1.517673  1 Na pz                66     -1.186079  5 C  s          
+    52      1.107252  4 C  s                  6      0.944901  1 Na s          
+    55      0.768122  4 C  pz                13     -0.761825  1 Na pz         
+    69      0.733973  5 C  pz                10     -0.547575  1 Na s          
+    24     -0.336382  2 O  s                 38     -0.336382  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.869026D-01  Symmetry=a1
-              MO Center= -2.6D-15,  6.5D-16,  1.1D+00, r^2= 4.8D+00
+ Vector   33  Occ=0.000000D+00  E= 2.869682D-01  Symmetry=a1
+              MO Center=  2.0D-17, -1.7D-16,  1.1D+00, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.059641  4 C  s                 69      1.951912  5 C  pz         
-    66     -1.612578  5 C  s                 55      1.137088  4 C  pz         
-     9     -0.592029  1 Na pz                27     -0.358469  2 O  pz         
-    41     -0.358469  3 O  pz                 6     -0.345029  1 Na s          
-    76     -0.327687  6 H  s                 78     -0.327687  7 H  s          
+    52      3.056067  4 C  s                 69      1.959480  5 C  pz         
+    66     -1.619546  5 C  s                 55      1.148848  4 C  pz         
+     9     -0.582398  1 Na pz                27     -0.357805  2 O  pz         
+    41     -0.357805  3 O  pz                 6     -0.340356  1 Na s          
+    76     -0.326697  6 H  s                 78     -0.326697  7 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 3.722636D-01  Symmetry=a1
-              MO Center= -3.5D-15, -2.2D-16, -2.2D-02, r^2= 3.8D+00
+ Vector   34  Occ=0.000000D+00  E= 3.730596D-01  Symmetry=a1
+              MO Center= -1.4D-16, -4.3D-16, -3.1D-02, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.995837  4 C  pz                52     -1.312913  4 C  s          
-    66     -1.095997  5 C  s                 69      1.074020  5 C  pz         
-    24      1.019355  2 O  s                 38      1.019355  3 O  s          
-    26      0.758915  2 O  py                40     -0.758915  3 O  py         
-    51      0.427391  4 C  pz                 9      0.293560  1 Na pz         
+    55      1.987879  4 C  pz                52     -1.330310  4 C  s          
+    66     -1.083942  5 C  s                 69      1.061378  5 C  pz         
+    24      1.022811  2 O  s                 38      1.022811  3 O  s          
+    26      0.759553  2 O  py                40     -0.759553  3 O  py         
+    51      0.423752  4 C  pz                10      0.293816  1 Na s          
 
- Vector   35  Occ=0.000000D+00  E= 3.827419D-01  Symmetry=b2
-              MO Center=  3.7D-17, -5.2D-15,  6.5D-01, r^2= 4.7D+00
+ Vector   35  Occ=0.000000D+00  E= 3.832884D-01  Symmetry=b2
+              MO Center= -1.4D-16, -5.7D-15,  6.4D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.580898  4 C  py                24      1.549179  2 O  s          
-    38     -1.549179  3 O  s                 68     -1.010225  5 C  py         
-    76     -0.806595  6 H  s                 78      0.806595  7 H  s          
-    26      0.493456  2 O  py                40      0.493456  3 O  py         
-    27      0.466281  2 O  pz                41     -0.466281  3 O  pz         
+    54      2.578539  4 C  py                24      1.549184  2 O  s          
+    38     -1.549184  3 O  s                 68     -1.008374  5 C  py         
+    76     -0.803360  6 H  s                 78      0.803360  7 H  s          
+    26      0.493204  2 O  py                40      0.493204  3 O  py         
+    27      0.465665  2 O  pz                41     -0.465665  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.139143D-01  Symmetry=a2
-              MO Center=  8.5D-16, -5.8D-16, -2.0D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.139824D-01  Symmetry=a2
+              MO Center=  7.7D-16,  8.7D-16, -2.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.997914  1 Na d -2              21      0.095630  2 O  px         
-    35     -0.095630  3 O  px         
+    14      0.997813  1 Na d -2              21      0.095464  2 O  px         
+    35     -0.095464  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.187060D-01  Symmetry=b1
-              MO Center=  2.1D-16,  2.8D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.186765D-01  Symmetry=b1
+              MO Center= -1.3D-15,  2.8D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.962864  1 Na d  1              53     -0.256034  4 C  px         
-    49      0.226036  4 C  px                21      0.139609  2 O  px         
-    35      0.139609  3 O  px                25      0.105782  2 O  px         
-    39      0.105782  3 O  px                67      0.057065  5 C  px         
-    31     -0.028825  2 O  d  1              45     -0.028825  3 O  d  1       
+    17      0.963210  1 Na d  1              53     -0.254079  4 C  px         
+    49      0.223830  4 C  px                21      0.139762  2 O  px         
+    35      0.139762  3 O  px                25      0.105098  2 O  px         
+    39      0.105098  3 O  px                67      0.057172  5 C  px         
+    31     -0.028833  2 O  d  1              45     -0.028833  3 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.206785D-01  Symmetry=a1
-              MO Center= -2.5D-15, -5.9D-15, -1.6D+00, r^2= 4.2D+00
+ Vector   38  Occ=0.000000D+00  E= 4.208683D-01  Symmetry=a1
+              MO Center=  1.8D-15, -1.0D-14, -1.6D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.922001  1 Na d  2              55      0.769514  4 C  pz         
-    69      0.715582  5 C  pz                66     -0.573119  5 C  s          
-    24      0.331755  2 O  s                 38      0.331755  3 O  s          
-    51      0.261651  4 C  pz                16      0.248175  1 Na d  0       
-    26      0.246345  2 O  py                40     -0.246345  3 O  py         
+    18      0.921289  1 Na d  2              55      0.775134  4 C  pz         
+    69      0.715666  5 C  pz                66     -0.572454  5 C  s          
+    24      0.336739  2 O  s                 38      0.336739  3 O  s          
+    51      0.262705  4 C  pz                26      0.250462  2 O  py         
+    40     -0.250462  3 O  py                16      0.245962  1 Na d  0       
 
- Vector   39  Occ=0.000000D+00  E= 5.409075D-01  Symmetry=b2
-              MO Center=  3.7D-17, -8.1D-15, -1.5D+00, r^2= 4.2D+00
+ Vector   39  Occ=0.000000D+00  E= 5.404206D-01  Symmetry=b2
+              MO Center=  8.3D-17, -7.4D-15, -1.5D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.174829  1 Na d -1              54     -0.982049  4 C  py         
-     8      0.431852  1 Na py                27     -0.411065  2 O  pz         
-    41      0.411065  3 O  pz                23     -0.244812  2 O  pz         
-    37      0.244812  3 O  pz                76      0.229644  6 H  s          
-    78     -0.229644  7 H  s                 24     -0.225974  2 O  s          
+    15      1.172062  1 Na d -1              54     -0.993735  4 C  py         
+     8      0.428563  1 Na py                27     -0.411528  2 O  pz         
+    41      0.411528  3 O  pz                23     -0.245180  2 O  pz         
+    37      0.245180  3 O  pz                24     -0.234972  2 O  s          
+    38      0.234972  3 O  s                 76      0.231636  6 H  s          
 
- Vector   40  Occ=0.000000D+00  E= 5.655793D-01  Symmetry=a1
-              MO Center= -1.2D-16,  3.4D-14, -1.1D+00, r^2= 4.3D+00
+ Vector   40  Occ=0.000000D+00  E= 5.651216D-01  Symmetry=a1
+              MO Center= -1.0D-16,  3.5D-14, -1.1D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.117253  1 Na d  0               9      0.997967  1 Na pz         
-     6      0.773727  1 Na s                 69      0.742823  5 C  pz         
-    55      0.566379  4 C  pz                48     -0.422141  4 C  s          
-    18     -0.370203  1 Na d  2              66     -0.310251  5 C  s          
-    27      0.303763  2 O  pz                41      0.303763  3 O  pz         
+    16      1.116218  1 Na d  0               9      0.995934  1 Na pz         
+     6      0.768713  1 Na s                 69      0.741160  5 C  pz         
+    55      0.566694  4 C  pz                48     -0.419470  4 C  s          
+    18     -0.368852  1 Na d  2              66     -0.306762  5 C  s          
+    27      0.303682  2 O  pz                41      0.303682  3 O  pz         
 
- Vector   41  Occ=0.000000D+00  E= 5.900648D-01  Symmetry=b1
-              MO Center=  8.1D-18, -3.0D-16,  1.4D+00, r^2= 2.8D+00
+ Vector   41  Occ=0.000000D+00  E= 5.909833D-01  Symmetry=b1
+              MO Center= -4.2D-17, -8.7D-17,  1.5D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.884718  5 C  px                53     -0.692225  4 C  px         
-    67     -0.693803  5 C  px                49      0.577571  4 C  px         
-    17     -0.201750  1 Na d  1              11      0.145326  1 Na px         
-    25      0.063573  2 O  px                39      0.063573  3 O  px         
-    21      0.061499  2 O  px                35      0.061499  3 O  px         
+    63      0.888211  5 C  px                67     -0.699791  5 C  px         
+    53     -0.684000  4 C  px                49      0.573228  4 C  px         
+    17     -0.198466  1 Na d  1              11      0.144767  1 Na px         
+    25      0.062335  2 O  px                39      0.062335  3 O  px         
+    21      0.061944  2 O  px                35      0.061944  3 O  px         
 
- Vector   42  Occ=0.000000D+00  E= 5.964455D-01  Symmetry=a1
-              MO Center= -3.4D-15,  2.4D-15,  1.8D+00, r^2= 2.5D+00
+ Vector   42  Occ=0.000000D+00  E= 5.962548D-01  Symmetry=a1
+              MO Center= -8.3D-17,  6.7D-15,  1.8D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.520882  5 C  pz                52      1.003686  4 C  s          
-    65     -0.851492  5 C  pz                55      0.673571  4 C  pz         
-    51     -0.586327  4 C  pz                75     -0.291437  6 H  s          
-    77     -0.291437  7 H  s                 66     -0.237814  5 C  s          
-    76     -0.182970  6 H  s                 78     -0.182970  7 H  s          
+    69      1.512897  5 C  pz                52      1.009958  4 C  s          
+    65     -0.850034  5 C  pz                55      0.666244  4 C  pz         
+    51     -0.588439  4 C  pz                75     -0.292999  6 H  s          
+    77     -0.292999  7 H  s                 66     -0.228240  5 C  s          
+    76     -0.181091  6 H  s                 78     -0.181091  7 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.390472D-01  Symmetry=b2
-              MO Center=  2.3D-17, -4.0D-15,  6.2D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.402231D-01  Symmetry=b2
+              MO Center=  4.5D-17,  1.4D-14,  6.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.202071  4 C  py                50     -1.045970  4 C  py         
-    24      0.434309  2 O  s                 38     -0.434309  3 O  s          
-    22     -0.252269  2 O  py                36     -0.252269  3 O  py         
-    68      0.239096  5 C  py                76      0.200996  6 H  s          
-    78     -0.200996  7 H  s                 57     -0.131160  4 C  d -1       
+    54      1.203270  4 C  py                50     -1.046254  4 C  py         
+    24      0.435068  2 O  s                 38     -0.435068  3 O  s          
+    22     -0.252377  2 O  py                36     -0.252377  3 O  py         
+    68      0.235948  5 C  py                76      0.200311  6 H  s          
+    78     -0.200311  7 H  s                 57     -0.131444  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.773335D-01  Symmetry=b1
-              MO Center= -1.9D-16, -3.3D-16,  1.2D+00, r^2= 3.4D+00
+ Vector   44  Occ=0.000000D+00  E= 6.779667D-01  Symmetry=b1
+              MO Center= -1.6D-16, -3.0D-16,  1.2D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.526090  4 C  px                67     -1.118190  5 C  px         
-    49     -0.789974  4 C  px                63      0.650274  5 C  px         
-    17      0.334760  1 Na d  1              25     -0.198166  2 O  px         
-    39     -0.198166  3 O  px                 7     -0.176643  1 Na px         
-    59     -0.045714  4 C  d  1              28     -0.043119  2 O  d -2       
+    53      1.529204  4 C  px                67     -1.113906  5 C  px         
+    49     -0.792875  4 C  px                63      0.645688  5 C  px         
+    17      0.334391  1 Na d  1              25     -0.198416  2 O  px         
+    39     -0.198416  3 O  px                 7     -0.176034  1 Na px         
+    59     -0.045531  4 C  d  1              28     -0.043270  2 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 7.005825D-01  Symmetry=a1
-              MO Center=  3.5D-15, -8.7D-15,  1.3D+00, r^2= 3.3D+00
+ Vector   45  Occ=0.000000D+00  E= 7.012712D-01  Symmetry=a1
+              MO Center=  1.9D-16, -2.3D-14,  1.3D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.555559  4 C  s                 48     -1.014399  4 C  s          
-    62     -0.848259  5 C  s                 66      0.845600  5 C  s          
-    75     -0.438860  6 H  s                 77     -0.438860  7 H  s          
-    16     -0.288430  1 Na d  0              65      0.276982  5 C  pz         
-    10     -0.273207  1 Na s                 55      0.272971  4 C  pz         
+    52      1.539763  4 C  s                 48     -1.013637  4 C  s          
+    66      0.855603  5 C  s                 62     -0.848155  5 C  s          
+    75     -0.438489  6 H  s                 77     -0.438489  7 H  s          
+    16     -0.287911  1 Na d  0              65      0.281413  5 C  pz         
+    10     -0.272827  1 Na s                 55      0.257240  4 C  pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.394712D-01  Symmetry=b2
-              MO Center= -4.9D-16,  1.6D-14,  2.0D+00, r^2= 3.0D+00
+ Vector   46  Occ=0.000000D+00  E= 8.400322D-01  Symmetry=b2
+              MO Center= -1.7D-16,  2.2D-14,  2.0D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.558659  5 C  py                54     -2.537956  4 C  py         
-    76      1.957495  6 H  s                 78     -1.957495  7 H  s          
-    64     -1.156350  5 C  py                24     -1.118848  2 O  s          
-    38      1.118848  3 O  s                 27     -0.410520  2 O  pz         
-    41      0.410520  3 O  pz                26     -0.332082  2 O  py         
+    68      3.557716  5 C  py                54     -2.531034  4 C  py         
+    76      1.957323  6 H  s                 78     -1.957323  7 H  s          
+    64     -1.156973  5 C  py                24     -1.117024  2 O  s          
+    38      1.117024  3 O  s                 27     -0.409647  2 O  pz         
+    41      0.409647  3 O  pz                26     -0.332646  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 9.001977D-01  Symmetry=a1
-              MO Center=  5.2D-16,  1.1D-13,  4.8D-01, r^2= 4.4D+00
+ Vector   47  Occ=0.000000D+00  E= 9.001229D-01  Symmetry=a1
+              MO Center=  1.4D-16,  1.1D-13,  4.9D-01, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.597919  4 C  s                 55     -2.369554  4 C  pz         
-     9     -1.291431  1 Na pz                48     -1.170257  4 C  s          
-    24     -1.135943  2 O  s                 38     -1.135943  3 O  s          
-     6     -1.071798  1 Na s                 16     -0.833198  1 Na d  0       
-    66      0.774485  5 C  s                 26     -0.564173  2 O  py         
+    52      3.592672  4 C  s                 55     -2.361788  4 C  pz         
+     9     -1.281052  1 Na pz                48     -1.168181  4 C  s          
+    24     -1.137344  2 O  s                 38     -1.137344  3 O  s          
+     6     -1.060444  1 Na s                 16     -0.827741  1 Na d  0       
+    66      0.771173  5 C  s                 26     -0.565265  2 O  py         
 
- Vector   48  Occ=0.000000D+00  E= 9.405282D-01  Symmetry=b2
-              MO Center= -7.1D-16, -8.6D-13,  7.4D-01, r^2= 5.0D+00
+ Vector   48  Occ=0.000000D+00  E= 9.407260D-01  Symmetry=b2
+              MO Center=  1.6D-15, -9.3D-13,  7.4D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.827814  4 C  py                26      0.910302  2 O  py         
-    40      0.910302  3 O  py                24      0.820473  2 O  s          
-    38     -0.820473  3 O  s                 68     -0.738111  5 C  py         
-    75     -0.546110  6 H  s                 77      0.546110  7 H  s          
-    27      0.502128  2 O  pz                41     -0.502128  3 O  pz         
+    54      1.818875  4 C  py                26      0.911397  2 O  py         
+    40      0.911397  3 O  py                24      0.818581  2 O  s          
+    38     -0.818581  3 O  s                 68     -0.730848  5 C  py         
+    75     -0.544852  6 H  s                 77      0.544852  7 H  s          
+    27      0.501994  2 O  pz                41     -0.501994  3 O  pz         
 
- Vector   49  Occ=0.000000D+00  E= 9.459603D-01  Symmetry=a1
-              MO Center= -2.8D-17,  8.2D-13,  1.1D+00, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.464453D-01  Symmetry=a1
+              MO Center= -1.2D-18,  8.7D-13,  1.2D+00, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.195419  4 C  pz                69      1.617798  5 C  pz         
-     9      0.988304  1 Na pz                76     -0.963998  6 H  s          
-    78     -0.963998  7 H  s                  6      0.928805  1 Na s          
-    62     -0.781444  5 C  s                 52      0.751250  4 C  s          
-    16      0.677556  1 Na d  0              66     -0.635084  5 C  s          
+    55      3.191889  4 C  pz                69      1.611887  5 C  pz         
+     9      0.982358  1 Na pz                76     -0.973643  6 H  s          
+    78     -0.973643  7 H  s                  6      0.919265  1 Na s          
+    62     -0.799730  5 C  s                 52      0.720143  4 C  s          
+    16      0.674980  1 Na d  0              51     -0.617677  4 C  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.617623D-01  Symmetry=a1
-              MO Center= -1.5D-15, -3.7D-14,  4.6D-01, r^2= 4.6D+00
+ Vector   50  Occ=0.000000D+00  E= 9.619214D-01  Symmetry=a1
+              MO Center=  8.8D-17, -3.9D-14,  4.4D-01, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.251688  4 C  s                 66     -1.803885  5 C  s          
-    26     -1.129462  2 O  py                40      1.129462  3 O  py         
-    62      0.953002  5 C  s                 24     -0.655675  2 O  s          
-    38     -0.655675  3 O  s                 76      0.632298  6 H  s          
-    78      0.632298  7 H  s                 55     -0.629097  4 C  pz         
+    52      2.253510  4 C  s                 66     -1.807833  5 C  s          
+    26     -1.129795  2 O  py                40      1.129795  3 O  py         
+    62      0.940068  5 C  s                 24     -0.649248  2 O  s          
+    38     -0.649248  3 O  s                 76      0.618611  6 H  s          
+    78      0.618611  7 H  s                 55     -0.583461  4 C  pz         
 
- Vector   51  Occ=0.000000D+00  E= 9.915922D-01  Symmetry=a2
-              MO Center=  1.0D-15, -1.7D-14, -2.3D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.918521D-01  Symmetry=a2
+              MO Center= -1.4D-15, -2.2D-14, -2.2D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.802496  2 O  px                39     -0.802496  3 O  px         
-    21     -0.680262  2 O  px                35      0.680262  3 O  px         
-    14      0.217677  1 Na d -2              70     -0.045257  5 C  d -2       
-    28     -0.031830  2 O  d -2              42     -0.031830  3 O  d -2       
+    25      0.802527  2 O  px                39     -0.802527  3 O  px         
+    21     -0.680224  2 O  px                35      0.680224  3 O  px         
+    14      0.217153  1 Na d -2              70     -0.045144  5 C  d -2       
+    28     -0.032028  2 O  d -2              42     -0.032028  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.078778D+00  Symmetry=b2
-              MO Center= -6.2D-18,  7.3D-14,  8.8D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.079788D+00  Symmetry=b2
+              MO Center= -7.4D-17,  1.6D-14,  8.8D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.314967  4 C  py                68     -1.695428  5 C  py         
-    24      0.882676  2 O  s                 38     -0.882676  3 O  s          
-    75     -0.602005  6 H  s                 77      0.602005  7 H  s          
-    26     -0.486950  2 O  py                40     -0.486950  3 O  py         
-    22      0.410051  2 O  py                36      0.410051  3 O  py         
+    54      2.322023  4 C  py                68     -1.704249  5 C  py         
+    24      0.885796  2 O  s                 38     -0.885796  3 O  s          
+    75     -0.603454  6 H  s                 77      0.603454  7 H  s          
+    26     -0.484801  2 O  py                40     -0.484801  3 O  py         
+    22      0.409045  2 O  py                36      0.409045  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.104539D+00  Symmetry=a1
-              MO Center= -5.2D-16, -1.0D-13,  1.3D+00, r^2= 3.8D+00
+ Vector   53  Occ=0.000000D+00  E= 1.105357D+00  Symmetry=a1
+              MO Center= -1.7D-16, -4.2D-14,  1.3D+00, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.488383  5 C  s                 55     -4.737553  4 C  pz         
-    52     -3.190232  4 C  s                 69     -1.866324  5 C  pz         
-    62     -1.558068  5 C  s                 48      1.019709  4 C  s          
-     9     -0.839228  1 Na pz                 6     -0.784533  1 Na s          
-    26     -0.663504  2 O  py                40      0.663504  3 O  py         
+    66      6.488927  5 C  s                 55     -4.739400  4 C  pz         
+    52     -3.204250  4 C  s                 69     -1.871250  5 C  pz         
+    62     -1.557361  5 C  s                 48      1.022577  4 C  s          
+     9     -0.835520  1 Na pz                 6     -0.779776  1 Na s          
+    26     -0.660966  2 O  py                40      0.660966  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.117691D+00  Symmetry=b1
-              MO Center=  7.2D-16,  1.9D-14, -3.6D-02, r^2= 3.0D+00
+ Vector   54  Occ=0.000000D+00  E= 1.117926D+00  Symmetry=b1
+              MO Center=  1.4D-16,  2.4D-14, -3.6D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.060029  2 O  px                39      1.060029  3 O  px         
-    53     -0.819800  4 C  px                21     -0.664973  2 O  px         
-    35     -0.664973  3 O  px                17      0.262552  1 Na d  1       
-     7     -0.203914  1 Na px                67      0.141228  5 C  px         
-    49      0.108694  4 C  px                28     -0.062864  2 O  d -2       
+    25      1.060162  2 O  px                39      1.060162  3 O  px         
+    53     -0.822012  4 C  px                21     -0.664943  2 O  px         
+    35     -0.664943  3 O  px                17      0.262224  1 Na d  1       
+     7     -0.203323  1 Na px                67      0.141768  5 C  px         
+    49      0.109570  4 C  px                28     -0.062698  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.181366D+00  Symmetry=a1
-              MO Center= -5.9D-17, -7.6D-15,  1.6D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.181933D+00  Symmetry=a1
+              MO Center=  1.3D-17, -1.1D-14,  1.6D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.915902  4 C  s                 27     -1.263604  2 O  pz         
-    41     -1.263604  3 O  pz                 6     -0.879897  1 Na s          
-     9     -0.828014  1 Na pz                24     -0.666069  2 O  s          
-    38     -0.666069  3 O  s                 23      0.604446  2 O  pz         
-    37      0.604446  3 O  pz                69     -0.421684  5 C  pz         
+    52      1.908299  4 C  s                 27     -1.262750  2 O  pz         
+    41     -1.262750  3 O  pz                 6     -0.882451  1 Na s          
+     9     -0.832621  1 Na pz                24     -0.669669  2 O  s          
+    38     -0.669669  3 O  s                 23      0.604498  2 O  pz         
+    37      0.604498  3 O  pz                69     -0.427699  5 C  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.328682D+00  Symmetry=b2
-              MO Center= -1.3D-17,  1.2D-14, -1.4D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.328920D+00  Symmetry=b2
+              MO Center= -8.0D-17,  7.3D-15, -1.3D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.439727  2 O  pz                41     -1.439727  3 O  pz         
-    54      1.232159  4 C  py                 8     -0.727559  1 Na py         
-    15     -0.685423  1 Na d -1              23     -0.650948  2 O  pz         
-    37      0.650948  3 O  pz                68      0.548798  5 C  py         
-    24      0.451668  2 O  s                 38     -0.451668  3 O  s          
+    27      1.436739  2 O  pz                41     -1.436739  3 O  pz         
+    54      1.222915  4 C  py                 8     -0.724007  1 Na py         
+    15     -0.683455  1 Na d -1              23     -0.650950  2 O  pz         
+    37      0.650950  3 O  pz                68      0.554531  5 C  py         
+    24      0.448972  2 O  s                 38     -0.448972  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.397533D+00  Symmetry=b1
-              MO Center= -5.9D-19,  9.7D-14,  9.2D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.398094D+00  Symmetry=b1
+              MO Center=  2.3D-17,  9.7D-14,  9.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.626627  4 C  d  1              73     -0.501381  5 C  d  1       
-    53      0.249984  4 C  px                28      0.236367  2 O  d -2       
-    42     -0.236367  3 O  d -2              17      0.127849  1 Na d  1       
-    63      0.122626  5 C  px                49     -0.102994  4 C  px         
-    25     -0.097133  2 O  px                39     -0.097133  3 O  px         
+    59      0.626546  4 C  d  1              73     -0.501254  5 C  d  1       
+    53      0.250534  4 C  px                28      0.236588  2 O  d -2       
+    42     -0.236588  3 O  d -2              17      0.127139  1 Na d  1       
+    63      0.122189  5 C  px                49     -0.103369  4 C  px         
+    25     -0.097822  2 O  px                39     -0.097822  3 O  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.445798D+00  Symmetry=a2
-              MO Center=  1.4D-16, -3.6D-14,  3.5D-01, r^2= 1.5D+00
+ Vector   58  Occ=0.000000D+00  E= 1.446492D+00  Symmetry=a2
+              MO Center= -2.4D-17, -3.6D-14,  3.5D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.606348  4 C  d -2              28     -0.291388  2 O  d -2       
-    42     -0.291388  3 O  d -2              31      0.261576  2 O  d  1       
-    45     -0.261576  3 O  d  1              70      0.214884  5 C  d -2       
-    25      0.139963  2 O  px                39     -0.139963  3 O  px         
-    14      0.087769  1 Na d -2              21      0.052854  2 O  px         
+    56      0.606066  4 C  d -2              28     -0.291161  2 O  d -2       
+    42     -0.291161  3 O  d -2              31      0.261972  2 O  d  1       
+    45     -0.261972  3 O  d  1              70      0.214901  5 C  d -2       
+    25      0.139076  2 O  px                39     -0.139076  3 O  px         
+    14      0.087320  1 Na d -2              21      0.053564  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.710556D+00  Symmetry=a2
-              MO Center=  3.1D-16,  4.9D-15,  1.9D+00, r^2= 9.1D-01
+ Vector   59  Occ=0.000000D+00  E= 1.710993D+00  Symmetry=a2
+              MO Center=  1.3D-16,  4.7D-15,  1.9D+00, r^2= 9.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.969924  5 C  d -2              28      0.127319  2 O  d -2       
-    42      0.127319  3 O  d -2              31     -0.082578  2 O  d  1       
-    45      0.082578  3 O  d  1              56     -0.070515  4 C  d -2       
-    21     -0.051257  2 O  px                35      0.051257  3 O  px         
-    25      0.045403  2 O  px                39     -0.045403  3 O  px         
+    70      0.969952  5 C  d -2              28      0.127098  2 O  d -2       
+    42      0.127098  3 O  d -2              31     -0.082695  2 O  d  1       
+    45      0.082695  3 O  d  1              56     -0.070512  4 C  d -2       
+    21     -0.051303  2 O  px                35      0.051303  3 O  px         
+    25      0.045456  2 O  px                39     -0.045456  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.734439D+00  Symmetry=a1
-              MO Center=  1.4D-16, -2.5D-14, -2.2D-01, r^2= 2.9D+00
+ Vector   60  Occ=0.000000D+00  E= 1.735066D+00  Symmetry=a1
+              MO Center=  1.5D-17,  3.5D-15, -2.2D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.529935  2 O  s                 38      2.529935  3 O  s          
-    55      1.627494  4 C  pz                20     -1.143851  2 O  s          
-    34     -1.143851  3 O  s                 52     -0.947597  4 C  s          
-    26      0.927790  2 O  py                40     -0.927790  3 O  py         
-     9     -0.883756  1 Na pz                 6     -0.842344  1 Na s          
+    24      2.524016  2 O  s                 38      2.524016  3 O  s          
+    55      1.640049  4 C  pz                20     -1.139506  2 O  s          
+    34     -1.139506  3 O  s                 52     -0.935434  4 C  s          
+    26      0.926752  2 O  py                40     -0.926752  3 O  py         
+     9     -0.880224  1 Na pz                 6     -0.837742  1 Na s          
 
- Vector   61  Occ=0.000000D+00  E= 1.774388D+00  Symmetry=a1
-              MO Center=  9.2D-17,  7.8D-14,  6.5D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.774826D+00  Symmetry=a1
+              MO Center=  1.8D-17,  7.8D-14,  6.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.510773  4 C  s                 66     -1.329791  5 C  s          
-    55      1.046442  4 C  pz                24     -0.783193  2 O  s          
-    38     -0.783193  3 O  s                 48     -0.627954  4 C  s          
-    27     -0.450262  2 O  pz                41     -0.450262  3 O  pz         
-    58      0.439963  4 C  d  0              20      0.409749  2 O  s          
+    52      2.524367  4 C  s                 66     -1.321192  5 C  s          
+    55      1.027461  4 C  pz                24     -0.811447  2 O  s          
+    38     -0.811447  3 O  s                 48     -0.624401  4 C  s          
+    27     -0.446764  2 O  pz                41     -0.446764  3 O  pz         
+    58      0.437490  4 C  d  0              20      0.421848  2 O  s          
 
- Vector   62  Occ=0.000000D+00  E= 1.833863D+00  Symmetry=b2
-              MO Center= -4.9D-17,  2.2D-13,  1.4D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.834727D+00  Symmetry=b2
+              MO Center=  2.9D-17,  2.2D-13,  1.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.559540  2 O  d  0              44     -0.559540  3 O  d  0       
-    68      0.511922  5 C  py                57     -0.473222  4 C  d -1       
-    22      0.278815  2 O  py                36      0.278815  3 O  py         
-    24      0.268642  2 O  s                 38     -0.268642  3 O  s          
-    15      0.263723  1 Na d -1               8      0.233832  1 Na py         
+    30      0.559918  2 O  d  0              44     -0.559918  3 O  d  0       
+    68      0.504899  5 C  py                57     -0.473658  4 C  d -1       
+    24      0.286931  2 O  s                 38     -0.286931  3 O  s          
+    22      0.277881  2 O  py                36      0.277881  3 O  py         
+    15      0.264405  1 Na d -1               8      0.233546  1 Na py         
 
- Vector   63  Occ=0.000000D+00  E= 1.861840D+00  Symmetry=a2
-              MO Center=  1.0D-15,  3.5D-12, -5.0D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.862244D+00  Symmetry=a2
+              MO Center=  1.0D-15,  3.6D-12, -4.9D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.546950  2 O  d  1              45     -0.546950  3 O  d  1       
-    28      0.453147  2 O  d -2              42      0.453147  3 O  d -2       
-    14      0.117011  1 Na d -2              25      0.081666  2 O  px         
-    39     -0.081666  3 O  px                21     -0.053313  2 O  px         
-    35      0.053313  3 O  px                70     -0.030316  5 C  d -2       
+    31      0.546678  2 O  d  1              45     -0.546678  3 O  d  1       
+    28      0.453446  2 O  d -2              42      0.453446  3 O  d -2       
+    14      0.116379  1 Na d -2              25      0.081472  2 O  px         
+    39     -0.081472  3 O  px                21     -0.053316  2 O  px         
+    35      0.053316  3 O  px                70     -0.030145  5 C  d -2       
 
- Vector   64  Occ=0.000000D+00  E= 1.873697D+00  Symmetry=b1
-              MO Center= -2.4D-17, -3.5D-12,  2.4D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.873777D+00  Symmetry=b1
+              MO Center=  1.0D-16, -3.6D-12,  2.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.617527  2 O  d  1              45      0.617527  3 O  d  1       
-    73      0.405498  5 C  d  1              28      0.217448  2 O  d -2       
-    42     -0.217448  3 O  d -2              17      0.195390  1 Na d  1       
-     7     -0.129931  1 Na px                67      0.124860  5 C  px         
-    59      0.104128  4 C  d  1              25      0.095253  2 O  px         
+    31      0.617288  2 O  d  1              45      0.617288  3 O  d  1       
+    73      0.406243  5 C  d  1              28      0.217310  2 O  d -2       
+    42     -0.217310  3 O  d -2              17      0.194556  1 Na d  1       
+     7     -0.129337  1 Na px                67      0.125234  5 C  px         
+    59      0.103731  4 C  d  1              25      0.094795  2 O  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.897781D+00  Symmetry=b2
-              MO Center= -9.3D-16,  2.5D-14,  7.4D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.898673D+00  Symmetry=b2
+              MO Center= -9.0D-16,  2.9D-14,  7.7D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.353349  4 C  py                24      3.181814  2 O  s          
-    38     -3.181814  3 O  s                 68     -1.514611  5 C  py         
-    20     -1.133829  2 O  s                 34      1.133829  3 O  s          
-    26      0.737596  2 O  py                40      0.737596  3 O  py         
-    76     -0.521926  6 H  s                 78      0.521926  7 H  s          
+    54      3.362550  4 C  py                24      3.185696  2 O  s          
+    38     -3.185696  3 O  s                 68     -1.522128  5 C  py         
+    20     -1.134589  2 O  s                 34      1.134589  3 O  s          
+    26      0.738631  2 O  py                40      0.738631  3 O  py         
+    76     -0.524484  6 H  s                 78      0.524484  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.949891D+00  Symmetry=a1
-              MO Center=  1.7D-16, -7.4D-14,  3.4D-01, r^2= 2.4D+00
+ Vector   66  Occ=0.000000D+00  E= 1.950898D+00  Symmetry=a1
+              MO Center=  8.8D-17, -8.7D-14,  3.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.210856  4 C  pz                52     -1.949246  4 C  s          
-    24      1.008658  2 O  s                 38      1.008658  3 O  s          
-    66     -0.863107  5 C  s                  9      0.797477  1 Na pz         
-     6      0.744367  1 Na s                 26      0.511888  2 O  py         
-    40     -0.511888  3 O  py                30     -0.508821  2 O  d  0       
+    55      2.209401  4 C  pz                52     -1.944226  4 C  s          
+    24      1.007469  2 O  s                 38      1.007469  3 O  s          
+    66     -0.862113  5 C  s                  9      0.796273  1 Na pz         
+     6      0.742215  1 Na s                 26      0.510802  2 O  py         
+    30     -0.509371  2 O  d  0              40     -0.510802  3 O  py         
 
- Vector   67  Occ=0.000000D+00  E= 2.000086D+00  Symmetry=b2
-              MO Center= -1.5D-17, -7.8D-14,  3.2D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 2.000933D+00  Symmetry=b2
+              MO Center=  8.4D-18, -8.1D-14,  3.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.335917  4 C  py                24      1.474108  2 O  s          
-    38     -1.474108  3 O  s                 68     -0.942240  5 C  py         
-    27      0.623780  2 O  pz                41     -0.623780  3 O  pz         
-    32      0.466272  2 O  d  2              46     -0.466272  3 O  d  2       
-    57     -0.411677  4 C  d -1              71      0.407461  5 C  d -1       
+    54      2.326479  4 C  py                24      1.467777  2 O  s          
+    38     -1.467777  3 O  s                 68     -0.935232  5 C  py         
+    27      0.622276  2 O  pz                41     -0.622276  3 O  pz         
+    32      0.465516  2 O  d  2              46     -0.465516  3 O  d  2       
+    57     -0.412422  4 C  d -1              71      0.409057  5 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.075356D+00  Symmetry=a1
-              MO Center=  6.4D-17, -1.0D-13,  1.2D+00, r^2= 2.2D+00
+ Vector   68  Occ=0.000000D+00  E= 2.076300D+00  Symmetry=a1
+              MO Center=  7.1D-17, -1.0D-13,  1.2D+00, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.375651  5 C  s                 55     -0.817789  4 C  pz         
-    74     -0.713781  5 C  d  2              24     -0.553910  2 O  s          
-    38     -0.553910  3 O  s                 62     -0.458445  5 C  s          
-    60     -0.403853  4 C  d  2              75     -0.375366  6 H  s          
-    77     -0.375366  7 H  s                 69     -0.359162  5 C  pz         
+    66      1.383485  5 C  s                 55     -0.827508  4 C  pz         
+    74     -0.713029  5 C  d  2              24     -0.556672  2 O  s          
+    38     -0.556672  3 O  s                 62     -0.458615  5 C  s          
+    60     -0.405070  4 C  d  2              75     -0.375008  6 H  s          
+    77     -0.375008  7 H  s                 69     -0.364884  5 C  pz         
 
- Vector   69  Occ=0.000000D+00  E= 2.093616D+00  Symmetry=b1
-              MO Center= -1.7D-17, -2.3D-14,  8.6D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.094248D+00  Symmetry=b1
+              MO Center= -3.4D-17, -2.1D-14,  8.6D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.701888  5 C  d  1              53     -0.601292  4 C  px         
-    28      0.415729  2 O  d -2              42     -0.415729  3 O  d -2       
-    31     -0.385336  2 O  d  1              45     -0.385336  3 O  d  1       
-    25      0.324597  2 O  px                39      0.324597  3 O  px         
-    67      0.276410  5 C  px                49     -0.240469  4 C  px         
+    73      0.702022  5 C  d  1              53     -0.601499  4 C  px         
+    28      0.415168  2 O  d -2              42     -0.415168  3 O  d -2       
+    31     -0.385617  2 O  d  1              45     -0.385617  3 O  d  1       
+    25      0.324861  2 O  px                39      0.324861  3 O  px         
+    67      0.276304  5 C  px                49     -0.240594  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.122073D+00  Symmetry=b2
-              MO Center= -5.1D-17,  3.0D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.122151D+00  Symmetry=b2
+              MO Center= -4.1D-17,  2.3D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.076085  4 C  py                24      1.553622  2 O  s          
-    38     -1.553622  3 O  s                 68     -1.312788  5 C  py         
-    71     -0.759922  5 C  d -1              75     -0.638801  6 H  s          
-    77      0.638801  7 H  s                 20     -0.505812  2 O  s          
-    34      0.505812  3 O  s                 27      0.471376  2 O  pz         
+    54      2.079093  4 C  py                24      1.554765  2 O  s          
+    38     -1.554765  3 O  s                 68     -1.317516  5 C  py         
+    71     -0.760178  5 C  d -1              75     -0.639140  6 H  s          
+    77      0.639140  7 H  s                 20     -0.505154  2 O  s          
+    34      0.505154  3 O  s                 27      0.472315  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.191456D+00  Symmetry=a1
-              MO Center=  7.6D-17, -5.9D-14,  1.4D+00, r^2= 1.9D+00
+ Vector   71  Occ=0.000000D+00  E= 2.192465D+00  Symmetry=a1
+              MO Center=  8.5D-17, -5.8D-14,  1.4D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.262110  4 C  pz                69      0.785435  5 C  pz         
-    66     -0.661593  5 C  s                 74     -0.653796  5 C  d  2       
-    72     -0.566899  5 C  d  0              24      0.520673  2 O  s          
-    38      0.520673  3 O  s                 60      0.461450  4 C  d  2       
-    75     -0.354051  6 H  s                 77     -0.354051  7 H  s          
+    55      1.257937  4 C  pz                69      0.782337  5 C  pz         
+    66     -0.658758  5 C  s                 74     -0.655304  5 C  d  2       
+    72     -0.567492  5 C  d  0              24      0.519422  2 O  s          
+    38      0.519422  3 O  s                 60      0.459629  4 C  d  2       
+    75     -0.355450  6 H  s                 77     -0.355450  7 H  s          
 
- Vector   72  Occ=0.000000D+00  E= 2.471985D+00  Symmetry=a1
-              MO Center=  3.4D-16, -7.8D-16,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.472671D+00  Symmetry=a1
+              MO Center=  3.4D-16, -1.1D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.088764  5 C  s                 52     -2.465694  4 C  s          
-    55     -2.237689  4 C  pz                69     -1.450359  5 C  pz         
-    72      0.864433  5 C  d  0              60      0.608579  4 C  d  2       
-    58     -0.497005  4 C  d  0              48      0.427140  4 C  s          
-    51     -0.382357  4 C  pz                65     -0.335726  5 C  pz         
+    66      3.087855  5 C  s                 52     -2.466164  4 C  s          
+    55     -2.236927  4 C  pz                69     -1.449562  5 C  pz         
+    72      0.863493  5 C  d  0              60      0.609782  4 C  d  2       
+    58     -0.497636  4 C  d  0              48      0.427579  4 C  s          
+    51     -0.380779  4 C  pz                65     -0.335647  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.504579D+00  Symmetry=b1
-              MO Center= -2.9D-16, -3.4D-14,  5.2D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.505478D+00  Symmetry=b1
+              MO Center= -2.6D-16, -3.4D-14,  5.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.890831  4 C  d  1              28     -0.584063  2 O  d -2       
-    42      0.584063  3 O  d -2              73      0.454333  5 C  d  1       
-    25     -0.284302  2 O  px                39     -0.284302  3 O  px         
-    53      0.209958  4 C  px                49      0.184045  4 C  px         
-    17     -0.070420  1 Na d  1               7      0.061439  1 Na px         
+    59      0.890944  4 C  d  1              28     -0.584667  2 O  d -2       
+    42      0.584667  3 O  d -2              73      0.453297  5 C  d  1       
+    25     -0.284852  2 O  px                39     -0.284852  3 O  px         
+    53      0.211138  4 C  px                49      0.184846  4 C  px         
+    17     -0.070343  1 Na d  1               7      0.061296  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.663289D+00  Symmetry=a2
-              MO Center=  1.3D-17, -3.7D-15,  3.1D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.664503D+00  Symmetry=a2
+              MO Center=  9.7D-17, -3.8D-15,  3.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.032306  4 C  d -2              28      0.546660  2 O  d -2       
-    42      0.546660  3 O  d -2              31     -0.423343  2 O  d  1       
-    45      0.423343  3 O  d  1              25      0.251018  2 O  px         
-    39     -0.251018  3 O  px                70     -0.112557  5 C  d -2       
+    56      1.032995  4 C  d -2              28      0.546834  2 O  d -2       
+    42      0.546834  3 O  d -2              31     -0.423594  2 O  d  1       
+    45      0.423594  3 O  d  1              25      0.251249  2 O  px         
+    39     -0.251249  3 O  px                70     -0.112330  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.808027D+00  Symmetry=b2
-              MO Center= -2.9D-17,  1.4D-13,  5.4D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.809236D+00  Symmetry=b2
+              MO Center= -3.2D-17,  1.0D-13,  5.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.278250  2 O  s                 38     -2.278250  3 O  s          
-    54      2.109055  4 C  py                27      0.913477  2 O  pz         
-    41     -0.913477  3 O  pz                50      0.860629  4 C  py         
-    20     -0.834089  2 O  s                 34      0.834089  3 O  s          
-    26      0.814566  2 O  py                40      0.814566  3 O  py         
+    24      2.278143  2 O  s                 38     -2.278143  3 O  s          
+    54      2.107639  4 C  py                27      0.913233  2 O  pz         
+    41     -0.913233  3 O  pz                50      0.859396  4 C  py         
+    20     -0.834519  2 O  s                 34      0.834519  3 O  s          
+    26      0.813721  2 O  py                40      0.813721  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.938319D+00  Symmetry=a1
-              MO Center= -1.2D-17, -5.6D-13,  1.7D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.939354D+00  Symmetry=a1
+              MO Center= -1.5D-17, -4.1D-13,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.611771  4 C  s                 24      2.481868  2 O  s          
-    38      2.481868  3 O  s                 55      1.726033  4 C  pz         
-    26      1.432958  2 O  py                40     -1.432958  3 O  py         
-    48     -1.353447  4 C  s                 32     -0.717158  2 O  d  2       
-    46     -0.717158  3 O  d  2              20     -0.711407  2 O  s          
+    52     -2.612440  4 C  s                 24      2.485515  2 O  s          
+    38      2.485515  3 O  s                 55      1.726058  4 C  pz         
+    26      1.434235  2 O  py                40     -1.434235  3 O  py         
+    48     -1.358399  4 C  s                 32     -0.717581  2 O  d  2       
+    46     -0.717581  3 O  d  2              20     -0.711683  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.005598D+00  Symmetry=b2
-              MO Center=  5.7D-17,  3.4D-13,  4.9D-01, r^2= 2.2D+00
+ Vector   77  Occ=0.000000D+00  E= 3.005753D+00  Symmetry=b2
+              MO Center=  5.2D-17,  2.4D-13,  4.8D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.896899  2 O  s                 38     -1.896899  3 O  s          
-    54      1.544300  4 C  py                57     -1.161164  4 C  d -1       
-    50      1.120817  4 C  py                26      0.917509  2 O  py         
-    40      0.917509  3 O  py                32     -0.610763  2 O  d  2       
-    46      0.610763  3 O  d  2              68     -0.590285  5 C  py         
+    24      1.898855  2 O  s                 38     -1.898855  3 O  s          
+    54      1.542724  4 C  py                57     -1.160682  4 C  d -1       
+    50      1.123951  4 C  py                26      0.918552  2 O  py         
+    40      0.918552  3 O  py                32     -0.611664  2 O  d  2       
+    46      0.611664  3 O  d  2              68     -0.588716  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.110751D+00  Symmetry=a1
-              MO Center= -3.1D-17,  4.8D-14,  3.6D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.112160D+00  Symmetry=a1
+              MO Center= -2.9D-17,  4.3D-14,  3.6D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.082060  4 C  s                 58     -0.993471  4 C  d  0       
-    60     -0.912289  4 C  d  2              24     -0.792623  2 O  s          
-    38     -0.792623  3 O  s                 29     -0.742917  2 O  d -1       
-    43      0.742917  3 O  d -1              27     -0.625757  2 O  pz         
-    41     -0.625757  3 O  pz                48      0.603467  4 C  s          
+    52      1.078126  4 C  s                 58     -0.994665  4 C  d  0       
+    60     -0.912101  4 C  d  2              24     -0.788154  2 O  s          
+    38     -0.788154  3 O  s                 29     -0.742663  2 O  d -1       
+    43      0.742663  3 O  d -1              27     -0.625963  2 O  pz         
+    41     -0.625963  3 O  pz                48      0.603343  4 C  s          
 
 
    alpha - beta orbital overlaps 
@@ -12577,7 +12723,7 @@ task dft optimize
 
    alpha     31     32     33     34     35     36     37     38     39     40
     beta     31     32     33     34     35     36     37     38     41     39
- overlap   0.997  0.993  0.994  0.999  1.000  1.000  1.000  1.000  0.962  1.000
+ overlap   0.997  0.993  0.994  1.000  1.000  1.000  1.000  1.000  0.962  1.000
 
 
    alpha     41     42     43     44     45     46     47     48     49     50
@@ -12607,13 +12753,13 @@ task dft optimize
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.20664409
+ x =   0.00000000 y =   0.00000000 z =  -0.20702706
 
  moments of inertia (a.u.)
  ------------------
-         718.917907568000           0.000000000000           0.000000000000
-           0.000000000000         567.720099177086           0.000000000000
-           0.000000000000           0.000000000000         151.197808390913
+         719.819560011091           0.000000000000           0.000000000000
+           0.000000000000         568.742385788799           0.000000000000
+           0.000000000000           0.000000000000         151.077174222292
 
      Multipole analysis of the density
      ---------------------------------
@@ -12623,19 +12769,34 @@ task dft optimize
      0   0 0 0     -0.000000    -21.000000    -20.000000     41.000000
 
      1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -2.454345     -2.095916      1.229162     -1.587591
+     1   0 1 0      0.000000      0.000000     -0.000000      0.000000
+     1   0 0 1     -2.461789     -2.095959      1.235350     -1.601179
 
-     2   2 0 0    -20.406046    -11.228692     -9.177354      0.000000
+     2   2 0 0    -20.402654    -11.227638     -9.175016      0.000000
      2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0    -26.430062    -53.140386    -51.968129     78.678452
-     2   0 1 1     -0.000000      0.000000     -0.000000      0.000000
-     2   0 0 2     -4.669644   -160.651631   -147.079905    303.061892
+     2   0 2 0    -26.435833    -53.112972    -51.946170     78.623309
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -4.682527   -160.920946   -147.318139    303.556559
+
+
+------------------------------------------------------------
+EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:        2         1         0         1         1
+   data(b): 1.05e+06  5.24e+05  0.00e+00  5.24e+05
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used      31 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-5.5D-04 hess= 1.6D-04 energy=   -390.213699 mode=downhill
- new step= 1.70                   predicted energy=   -390.213777
+     step= 1.00 grad=-5.1D-04 hess= 1.5D-04 energy=   -390.213778 mode=downhill
+ new step= 1.64                   predicted energy=   -390.213842
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -12657,13 +12818,13 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 na                  11.0000     0.00000000     0.00000000    -1.99687691
-    2 o                    8.0000     0.00000000    -1.12601275    -0.00474274
-    3 o                    8.0000     0.00000000     1.12601275    -0.00474274
-    4 c                    6.0000     0.00000000     0.00000000     0.59974470
-    5 c                    6.0000     0.00000000     0.00000000     2.06442022
-    6 h                    1.0000     0.00000000    -0.93079426     2.62131997
-    7 h                    1.0000     0.00000000     0.93079426     2.62131997
+    1 na                  11.0000     0.00000000     0.00000000    -1.99711007
+    2 o                    8.0000     0.00000000    -1.12591030    -0.00455736
+    3 o                    8.0000     0.00000000     1.12591030    -0.00455736
+    4 c                    6.0000     0.00000000     0.00000000     0.59986654
+    5 c                    6.0000     0.00000000     0.00000000     2.06529312
+    6 h                    1.0000     0.00000000    -0.93157653     2.62075380
+    7 h                    1.0000     0.00000000     0.93157653     2.62075380
 
       Atomic Mass 
       ----------- 
@@ -12674,13 +12835,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)     169.3270156097
+ Effective nuclear repulsion energy (a.u.)     169.3123351854
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -1.5380487422
+     0.0000000000     0.0000000000    -1.5281513524
 
       Symmetry information
       --------------------
@@ -12733,33 +12894,18 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 11.000  1.755
-    2  8.000  1.720
-    3  8.000  1.720
-    4  6.000  2.000
-    5  6.000  2.000
-    6  1.000  1.300
-    7  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -3.77355020     1.755
-     2    0.00000000   -2.12785555   -0.00896247     1.720
-     3    0.00000000    2.12785555   -0.00896247     1.720
-     4    0.00000000    0.00000000    1.13335314     2.000
-     5    0.00000000    0.00000000    3.90118853     2.000
-     6    0.00000000   -1.75894610    4.95357648     1.300
-     7    0.00000000    1.75894610    4.95357648     1.300
+     1    0.00000000    0.00000000   -3.77399080     1.755
+     2    0.00000000   -2.12766196   -0.00861215     1.720
+     3    0.00000000    2.12766196   -0.00861215     1.720
+     4    0.00000000    0.00000000    1.13358340     2.000
+     5    0.00000000    0.00000000    3.90283807     2.000
+     6    0.00000000   -1.76042439    4.95250657     1.300
+     7    0.00000000    1.76042439    4.95250657     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -12772,9 +12918,24 @@ task dft optimize
     6 (     16,     0 )       0
     7 (     16,     0 )       0
  number of -cosmo- surface points =      116
- molecular surface =    108.075 angstrom**2
- molecular volume  =     64.149 angstrom**3
- G(cav/disp)       =      1.400 kcal/mol
+ molecular surface =    108.121 angstrom**2
+ molecular volume  =     64.180 angstrom**3
+ G(cav/disp)       =      1.401 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 11.000  1.755
+    2  8.000  1.720
+    3  8.000  1.720
+    4  6.000  2.000
+    5  6.000  2.000
+    6  1.000  1.300
+    7  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -12791,7 +12952,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -12834,7 +12995,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -12886,158 +13047,170 @@ task dft optimize
     26 b1         27 a1         28 a1         29 b2         30 b1      
     31 b2      
 
-   Time after variat. SCF:     77.3
-   Time prior to 1st pass:     77.3
+   Time after variat. SCF:     27.1
+   Time prior to 1st pass:     27.1
+
+ Integral file          = ./cosmo_h2cco2na_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     15        Max. records in file   = 120109
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.205D+05 #integrals = 1.261D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     3  moved=     5  time=   0.0
+
 
  Grid_pts file          = ./cosmo_h2cco2na_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   = 506625431
+ Max. records in memory =     12        Max. recs in file   =    640537
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -390.1649678572 -5.59D+02  1.81D-03  2.73D-03    78.1
-                                                     1.82D-03  2.66D-03
- d= 0,ls=0.0,diis     2   -390.1678654417 -2.90D-03  4.69D-04  1.26D-03    78.8
-                                                     4.52D-04  1.20D-03
- d= 0,ls=0.0,diis     3   -390.1682947321 -4.29D-04  1.47D-04  2.87D-04    79.5
-                                                     1.44D-04  2.84D-04
- d= 0,ls=0.0,diis     4   -390.1683865162 -9.18D-05  4.96D-05  5.30D-05    80.3
-                                                     4.81D-05  5.16D-05
- d= 0,ls=0.0,diis     5   -390.1684063241 -1.98D-05  1.31D-05  1.74D-06    81.0
-                                                     1.21D-05  1.53D-06
- d= 0,ls=0.0,diis     6   -390.1684071720 -8.48D-07  2.05D-06  1.75D-08    81.8
-                                                     2.20D-06  1.70D-08
+ d= 0,ls=0.0,diis     1   -390.1650207696 -5.59D+02  1.79D-03  2.68D-03    27.6
+                                                     1.79D-03  2.62D-03
+ d= 0,ls=0.0,diis     2   -390.1678707550 -2.85D-03  4.63D-04  1.27D-03    27.8
+                                                     4.46D-04  1.21D-03
+ d= 0,ls=0.0,diis     3   -390.1682888199 -4.18D-04  1.49D-04  3.05D-04    28.0
+                                                     1.46D-04  3.04D-04
+ d= 0,ls=0.0,diis     4   -390.1683868367 -9.80D-05  4.98D-05  5.25D-05    28.2
+                                                     4.81D-05  5.09D-05
+ d= 0,ls=0.0,diis     5   -390.1684066150 -1.98D-05  1.30D-05  1.67D-06    28.5
+                                                     1.20D-05  1.45D-06
+ d= 0,ls=0.0,diis     6   -390.1684074323 -8.17D-07  1.98D-06  1.64D-08    28.7
+                                                     2.19D-06  1.62D-08
  Alternative 1
- -atmefc- energy =       0.370303933813
- -elcefc- energy =      -0.453606718580
- -efcefc- energy =       0.041651392383
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.041651392383
- -allefc- energy =      -0.083302784766     -0.083302784766
- -ecos  - energy =       0.411955326197
+ -atmefc- energy =       0.353400983084
+ -elcefc- energy =      -0.436938059953
+ -efcefc- energy =       0.041768538435
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.041768538435
+ -allefc- energy =      -0.083537076869     -0.083537076869
+ -ecos  - energy =       0.395169521518
  Alternative 2
- -atmefc- energy =       0.370303933813
- -elcefc- energy =      -0.453606718580
- -allefc- energy =      -0.083302784766
- -solnrg- energy =      -0.041651392383
- -ecos  - energy =       0.411955326197
+ -atmefc- energy =       0.353400983084
+ -elcefc- energy =      -0.436938059953
+ -allefc- energy =      -0.083537076869
+ -solnrg- energy =      -0.041768538435
+ -ecos  - energy =       0.395169521518
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -390.2100585768 -4.17D-02  1.62D-03  2.54D-03    82.7
-                                                     1.61D-03  2.49D-03
+ d= 0,ls=0.0,diis     1   -390.2101759837 -4.18D-02  1.60D-03  2.50D-03    28.9
+                                                     1.60D-03  2.45D-03
  Alternative 1
- -atmefc- energy =       0.397519178355
- -elcefc- energy =      -0.495516836421
- -efcefc- energy =       0.048998829033
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.048998829033
- -allefc- energy =      -0.097997658066     -0.097997658066
- -ecos  - energy =       0.446518007388
+ -atmefc- energy =       0.376496531987
+ -elcefc- energy =      -0.474488713476
+ -efcefc- energy =       0.048996090744
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.048996090744
+ -allefc- energy =      -0.097992181488     -0.097992181488
+ -ecos  - energy =       0.425492622731
  Alternative 2
- -atmefc- energy =       0.397519178355
- -elcefc- energy =      -0.495516836421
- -allefc- energy =      -0.097997658066
- -solnrg- energy =      -0.048998829033
- -ecos  - energy =       0.446518007388
- d= 0,ls=0.0,diis     2   -390.2134128746 -3.35D-03  3.78D-04  8.73D-04    83.6
-                                                     3.60D-04  8.42D-04
+ -atmefc- energy =       0.376496531987
+ -elcefc- energy =      -0.474488713476
+ -allefc- energy =      -0.097992181488
+ -solnrg- energy =      -0.048996090744
+ -ecos  - energy =       0.425492622731
+ d= 0,ls=0.0,diis     2   -390.2134742971 -3.30D-03  3.77D-04  8.91D-04    29.2
+                                                     3.59D-04  8.61D-04
  Alternative 1
- -atmefc- energy =       0.385319594099
- -elcefc- energy =      -0.482186031145
- -efcefc- energy =       0.048433218523
+ -atmefc- energy =       0.365116397763
+ -elcefc- energy =      -0.461989341387
+ -efcefc- energy =       0.048436471812
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.048433218523
- -allefc- energy =      -0.096866437046     -0.096866437046
- -ecos  - energy =       0.433752812622
+ -solnrg- energy =      -0.048436471812
+ -allefc- energy =      -0.096872943624     -0.096872943624
+ -ecos  - energy =       0.413552869575
  Alternative 2
- -atmefc- energy =       0.385319594099
- -elcefc- energy =      -0.482186031145
- -allefc- energy =      -0.096866437046
- -solnrg- energy =      -0.048433218523
- -ecos  - energy =       0.433752812622
- d= 0,ls=0.0,diis     3   -390.2136485610 -2.36D-04  1.45D-04  3.38D-04    84.5
-                                                     1.41D-04  3.31D-04
+ -atmefc- energy =       0.365116397763
+ -elcefc- energy =      -0.461989341387
+ -allefc- energy =      -0.096872943624
+ -solnrg- energy =      -0.048436471812
+ -ecos  - energy =       0.413552869575
+ d= 0,ls=0.0,diis     3   -390.2137063864 -2.32D-04  1.46D-04  3.54D-04    29.4
+                                                     1.42D-04  3.49D-04
  Alternative 1
- -atmefc- energy =       0.387884155426
- -elcefc- energy =      -0.485407240520
- -efcefc- energy =       0.048761542547
+ -atmefc- energy =       0.367342471489
+ -elcefc- energy =      -0.464874210818
+ -efcefc- energy =       0.048765869665
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.048761542547
- -allefc- energy =      -0.097523085094     -0.097523085094
- -ecos  - energy =       0.436645697973
+ -solnrg- energy =      -0.048765869665
+ -allefc- energy =      -0.097531739329     -0.097531739329
+ -ecos  - energy =       0.416108341153
  Alternative 2
- -atmefc- energy =       0.387884155426
- -elcefc- energy =      -0.485407240520
- -allefc- energy =      -0.097523085094
- -solnrg- energy =      -0.048761542547
- -ecos  - energy =       0.436645697973
- d= 0,ls=0.0,diis     4   -390.2137613681 -1.13D-04  4.59D-05  4.24D-05    85.3
-                                                     4.57D-05  4.19D-05
+ -atmefc- energy =       0.367342471489
+ -elcefc- energy =      -0.464874210818
+ -allefc- energy =      -0.097531739329
+ -solnrg- energy =      -0.048765869665
+ -ecos  - energy =       0.416108341153
+ d= 0,ls=0.0,diis     4   -390.2138254566 -1.19D-04  4.56D-05  4.10D-05    29.7
+                                                     4.52D-05  4.03D-05
  Alternative 1
- -atmefc- energy =       0.388399840791
- -elcefc- energy =      -0.486070181673
- -efcefc- energy =       0.048835170441
+ -atmefc- energy =       0.367817910834
+ -elcefc- energy =      -0.465491295170
+ -efcefc- energy =       0.048836692168
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.048835170441
- -allefc- energy =      -0.097670340882     -0.097670340882
- -ecos  - energy =       0.437235011232
+ -solnrg- energy =      -0.048836692168
+ -allefc- energy =      -0.097673384335     -0.097673384335
+ -ecos  - energy =       0.416654603002
  Alternative 2
- -atmefc- energy =       0.388399840791
- -elcefc- energy =      -0.486070181673
- -allefc- energy =      -0.097670340882
- -solnrg- energy =      -0.048835170441
- -ecos  - energy =       0.437235011232
- d= 0,ls=0.0,diis     5   -390.2137783864 -1.70D-05  1.02D-05  1.19D-06    86.2
-                                                     8.97D-06  9.93D-07
+ -atmefc- energy =       0.367817910834
+ -elcefc- energy =      -0.465491295170
+ -allefc- energy =      -0.097673384335
+ -solnrg- energy =      -0.048836692168
+ -ecos  - energy =       0.416654603002
+ d= 0,ls=0.0,diis     5   -390.2138420283 -1.66D-05  1.01D-05  1.12D-06    30.0
+                                                     8.95D-06  9.39D-07
  Alternative 1
- -atmefc- energy =       0.387929847891
- -elcefc- energy =      -0.485622815203
- -efcefc- energy =       0.048846483656
+ -atmefc- energy =       0.367372758829
+ -elcefc- energy =      -0.465069098387
+ -efcefc- energy =       0.048848169779
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.048846483656
- -allefc- energy =      -0.097692967312     -0.097692967312
- -ecos  - energy =       0.436776331547
+ -solnrg- energy =      -0.048848169779
+ -allefc- energy =      -0.097696339558     -0.097696339558
+ -ecos  - energy =       0.416220928608
  Alternative 2
- -atmefc- energy =       0.387929847891
- -elcefc- energy =      -0.485622815203
- -allefc- energy =      -0.097692967312
- -solnrg- energy =      -0.048846483656
- -ecos  - energy =       0.436776331547
- d= 0,ls=0.0,diis     6   -390.2137789356 -5.49D-07  1.61D-06  2.05D-08    87.1
-                                                     1.69D-06  2.01D-08
+ -atmefc- energy =       0.367372758829
+ -elcefc- energy =      -0.465069098387
+ -allefc- energy =      -0.097696339558
+ -solnrg- energy =      -0.048848169779
+ -ecos  - energy =       0.416220928608
+ d= 0,ls=0.0,diis     6   -390.2138425534 -5.25D-07  1.48D-06  1.85D-08    30.2
+                                                     1.66D-06  1.96D-08
 
 
-         Total DFT energy =     -390.213778935618
-      One electron energy =     -878.204452602357
-           Coulomb energy =      361.567098824750
-    Exchange-Corr. energy =      -43.340217099260
- Nuclear repulsion energy =      169.327015609702
+         Total DFT energy =     -390.213842553371
+      One electron energy =     -878.147219362719
+           Coulomb energy =      361.544831734931
+    Exchange-Corr. energy =      -43.340011039557
+ Nuclear repulsion energy =      169.312335185366
 
-             COSMO energy =        0.436776331547
+             COSMO energy =        0.416220928608
 
- Numeric. integr. density =       40.999998832824
+ Numeric. integr. density =       40.999998778697
 
-     Total iterative time =      9.9s
+     Total iterative time =      3.2s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -390.168407171959
-                 sol phase energy =      -390.213778935618
- (electrostatic) solvation energy =         0.045371763659 (   28.47 kcal/mol)
+                 gas phase energy =      -390.168407432292
+                 sol phase energy =      -390.213842553371
+ (electrostatic) solvation energy =         0.045435121079 (   28.51 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -13053,1482 +13226,1482 @@ task dft optimize
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.844458D+01  Symmetry=a1
-              MO Center= -1.4D-23, -3.8D-21, -2.0D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.844452D+01  Symmetry=a1
+              MO Center= -1.5D-23, -1.4D-21, -2.0D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997729  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909451D+01  Symmetry=b2
-              MO Center=  3.8D-18, -7.8D-11, -4.7D-03, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909408D+01  Symmetry=b2
+              MO Center= -1.2D-17, -1.2D-10, -4.5D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703709  2 O  s                 33     -0.703709  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909444D+01  Symmetry=a1
-              MO Center= -5.3D-21,  7.8D-11, -4.7D-03, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909401D+01  Symmetry=a1
+              MO Center=  2.9D-21,  1.2D-10, -4.5D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703672  2 O  s                 33      0.703672  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027577D+01  Symmetry=a1
-              MO Center=  1.4D-20, -1.6D-17,  6.0D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027543D+01  Symmetry=a1
+              MO Center=  1.0D-19, -1.7D-17,  6.0D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995134  4 C  s                 48      0.036625  4 C  s          
+    47      0.995135  4 C  s                 48      0.036621  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.019466D+01  Symmetry=a1
-              MO Center=  1.8D-21, -4.4D-18,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.019433D+01  Symmetry=a1
+              MO Center= -3.2D-21,  2.7D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.994981  5 C  s                 62      0.035537  5 C  s          
+    61      0.994982  5 C  s                 62      0.035536  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.182090D+00  Symmetry=a1
-              MO Center=  4.8D-18,  5.8D-19, -2.0D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.182028D+00  Symmetry=a1
+              MO Center= -1.9D-17,  1.9D-18, -2.0D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026774  1 Na s                  1     -0.246126  1 Na s          
+     2      1.026775  1 Na s                  1     -0.246126  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.114870D+00  Symmetry=a1
-              MO Center=  2.2D-14, -7.3D-16, -1.9D+00, r^2= 3.4D-01
+ Vector    7  Occ=1.000000D+00  E=-1.114826D+00  Symmetry=a1
+              MO Center=  2.7D-14, -3.0D-16, -2.0D+00, r^2= 3.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.983287  1 Na pz                24      0.041773  2 O  s          
-    38      0.041773  3 O  s                 20      0.036904  2 O  s          
-    34      0.036904  3 O  s                 48      0.029486  4 C  s          
+     5      0.983410  1 Na pz                24      0.041594  2 O  s          
+    38      0.041594  3 O  s                 20      0.036678  2 O  s          
+    34      0.036678  3 O  s                 48      0.029291  4 C  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.114860D+00  Symmetry=b1
-              MO Center= -2.2D-14,  5.2D-17, -2.0D+00, r^2= 2.4D-01
+ Vector    8  Occ=1.000000D+00  E=-1.114781D+00  Symmetry=b1
+              MO Center= -2.7D-14,  2.6D-17, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.996047  1 Na px         
+     3      0.996049  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.113912D+00  Symmetry=b2
-              MO Center= -4.0D-17,  6.0D-16, -2.0D+00, r^2= 2.4D-01
+ Vector    9  Occ=1.000000D+00  E=-1.113828D+00  Symmetry=b2
+              MO Center=  6.1D-18,  4.7D-16, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.995003  1 Na py         
+     4      0.995010  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.024658D+00  Symmetry=a1
-              MO Center= -1.3D-16,  9.1D-15,  1.5D-01, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.024197D+00  Symmetry=a1
+              MO Center=  7.0D-17,  1.3D-14,  1.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.280139  2 O  s                 34      0.280139  3 O  s          
-    24      0.273075  2 O  s                 38      0.273075  3 O  s          
-    48      0.255894  4 C  s                  5     -0.156186  1 Na pz         
-    47     -0.133444  4 C  s                 19     -0.129496  2 O  s          
-    33     -0.129496  3 O  s                 22      0.098627  2 O  py         
+    20      0.280206  2 O  s                 34      0.280206  3 O  s          
+    24      0.273343  2 O  s                 38      0.273343  3 O  s          
+    48      0.255989  4 C  s                  5     -0.155401  1 Na pz         
+    47     -0.133410  4 C  s                 19     -0.129542  2 O  s          
+    33     -0.129542  3 O  s                 22      0.098638  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.335210D-01  Symmetry=b2
-              MO Center=  6.2D-16, -1.1D-14,  1.5D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.330856D-01  Symmetry=b2
+              MO Center= -1.0D-17, -1.2D-14,  1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.337183  2 O  s                 38     -0.337183  3 O  s          
-    20      0.331687  2 O  s                 34     -0.331687  3 O  s          
-    50     -0.255787  4 C  py                19     -0.151893  2 O  s          
-    33      0.151893  3 O  s                 22      0.076068  2 O  py         
-    36      0.076068  3 O  py                23      0.050984  2 O  pz         
+    24      0.337208  2 O  s                 38     -0.337208  3 O  s          
+    20      0.331704  2 O  s                 34     -0.331704  3 O  s          
+    50     -0.255817  4 C  py                19     -0.151904  2 O  s          
+    33      0.151904  3 O  s                 22      0.076044  2 O  py         
+    36      0.076044  3 O  py                23      0.050932  2 O  pz         
 
- Vector   12  Occ=1.000000D+00  E=-7.167271D-01  Symmetry=a1
-              MO Center=  2.1D-18,  6.2D-17,  1.7D+00, r^2= 1.3D+00
+ Vector   12  Occ=1.000000D+00  E=-7.162193D-01  Symmetry=a1
+              MO Center=  2.6D-16,  1.5D-16,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.376653  5 C  s                 66      0.373565  5 C  s          
-    51      0.214131  4 C  pz                61     -0.191752  5 C  s          
-    48      0.122147  4 C  s                 75      0.120127  6 H  s          
-    77      0.120127  7 H  s                 24     -0.115035  2 O  s          
-    38     -0.115035  3 O  s                 20     -0.096892  2 O  s          
+    62      0.376840  5 C  s                 66      0.373602  5 C  s          
+    51      0.213743  4 C  pz                61     -0.191800  5 C  s          
+    48      0.121999  4 C  s                 75      0.120334  6 H  s          
+    77      0.120334  7 H  s                 24     -0.114706  2 O  s          
+    38     -0.114706  3 O  s                 20     -0.096679  2 O  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.124293D-01  Symmetry=a1
-              MO Center=  3.8D-17,  4.4D-15,  1.3D+00, r^2= 2.7D+00
+ Vector   13  Occ=1.000000D+00  E=-5.120104D-01  Symmetry=a1
+              MO Center= -7.2D-17,  3.4D-15,  1.2D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65      0.315748  5 C  pz                48     -0.268643  4 C  s          
-    52     -0.237789  4 C  s                 24      0.217565  2 O  s          
-    38      0.217565  3 O  s                 20      0.142090  2 O  s          
-    34      0.142090  3 O  s                 66      0.136104  5 C  s          
-    75      0.134687  6 H  s                 77      0.134687  7 H  s          
+    65      0.315240  5 C  pz                48     -0.269091  4 C  s          
+    52     -0.236255  4 C  s                 24      0.217744  2 O  s          
+    38      0.217744  3 O  s                 20      0.142226  2 O  s          
+    34      0.142226  3 O  s                 66      0.134621  5 C  s          
+    75      0.134314  6 H  s                 77      0.134314  7 H  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.448757D-01  Symmetry=b2
-              MO Center=  3.4D-16, -2.8D-14,  1.4D+00, r^2= 2.7D+00
+ Vector   14  Occ=1.000000D+00  E=-4.446550D-01  Symmetry=b2
+              MO Center= -5.6D-16,  1.5D-14,  1.4D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.376198  5 C  py                50      0.215370  4 C  py         
-    75     -0.181395  6 H  s                 77      0.181395  7 H  s          
-    68      0.173691  5 C  py                23     -0.165264  2 O  pz         
-    37      0.165264  3 O  pz                24      0.162731  2 O  s          
-    38     -0.162731  3 O  s                 22     -0.121721  2 O  py         
+    64      0.376650  5 C  py                50      0.214827  4 C  py         
+    75     -0.181796  6 H  s                 77      0.181796  7 H  s          
+    68      0.173349  5 C  py                23     -0.164892  2 O  pz         
+    37      0.164892  3 O  pz                24      0.162010  2 O  s          
+    38     -0.162010  3 O  s                 22     -0.121417  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.355943D-01  Symmetry=a1
-              MO Center=  7.4D-16,  3.1D-14,  5.1D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.351669D-01  Symmetry=a1
+              MO Center=  1.0D-15, -1.7D-14,  5.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.341192  4 C  pz                22     -0.305174  2 O  py         
-    36      0.305174  3 O  py                65     -0.232941  5 C  pz         
-    24      0.207239  2 O  s                 38      0.207239  3 O  s          
-    26     -0.177564  2 O  py                40      0.177564  3 O  py         
-    69     -0.127079  5 C  pz                20      0.114359  2 O  s          
+    51      0.341462  4 C  pz                22     -0.305028  2 O  py         
+    36      0.305028  3 O  py                65     -0.233304  5 C  pz         
+    24      0.206734  2 O  s                 38      0.206734  3 O  s          
+    26     -0.177621  2 O  py                40      0.177621  3 O  py         
+    69     -0.127818  5 C  pz                20      0.114074  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-4.066654D-01  Symmetry=b1
-              MO Center= -1.1D-15,  1.2D-14,  4.2D-01, r^2= 1.7D+00
+ Vector   16  Occ=1.000000D+00  E=-4.059836D-01  Symmetry=b1
+              MO Center= -1.1D-15,  3.1D-15,  4.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.365721  4 C  px                21      0.302442  2 O  px         
-    35      0.302442  3 O  px                53      0.189051  4 C  px         
-    25      0.186437  2 O  px                39      0.186437  3 O  px         
-    63      0.174345  5 C  px                67      0.105586  5 C  px         
+    49      0.365683  4 C  px                21      0.302756  2 O  px         
+    35      0.302756  3 O  px                25      0.187025  2 O  px         
+    39      0.187025  3 O  px                53      0.187829  4 C  px         
+    63      0.174163  5 C  px                67      0.105746  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.877057D-01  Symmetry=b2
-              MO Center= -1.9D-16, -3.9D-15,  8.1D-01, r^2= 3.1D+00
+ Vector   17  Occ=1.000000D+00  E=-3.875547D-01  Symmetry=b2
+              MO Center=  7.5D-17, -2.0D-15,  8.1D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.297613  4 C  py                64     -0.270227  5 C  py         
-    22     -0.254451  2 O  py                36     -0.254451  3 O  py         
-    23     -0.193105  2 O  pz                37      0.193105  3 O  pz         
-    75      0.155813  6 H  s                 77     -0.155813  7 H  s          
-    26     -0.153173  2 O  py                40     -0.153173  3 O  py         
+    50      0.297916  4 C  py                64     -0.269669  5 C  py         
+    22     -0.254478  2 O  py                36     -0.254478  3 O  py         
+    23     -0.193495  2 O  pz                37      0.193495  3 O  pz         
+    75      0.155585  6 H  s                 77     -0.155585  7 H  s          
+    26     -0.153219  2 O  py                40     -0.153219  3 O  py         
 
- Vector   18  Occ=1.000000D+00  E=-2.658400D-01  Symmetry=a1
-              MO Center=  1.2D-16,  3.2D-14,  2.1D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.654318D-01  Symmetry=a1
+              MO Center= -4.0D-16,  2.1D-14,  2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.404135  2 O  pz                37      0.404135  3 O  pz         
-    27      0.281778  2 O  pz                41      0.281778  3 O  pz         
-    65      0.237757  5 C  pz                66     -0.232189  5 C  s          
-     6     -0.182494  1 Na s                 51     -0.128118  4 C  pz         
-    69      0.107620  5 C  pz                 9     -0.099736  1 Na pz         
+    23      0.403957  2 O  pz                37      0.403957  3 O  pz         
+    27      0.281688  2 O  pz                41      0.281688  3 O  pz         
+    65      0.237916  5 C  pz                66     -0.232420  5 C  s          
+     6     -0.182719  1 Na s                 51     -0.128047  4 C  pz         
+    69      0.108514  5 C  pz                 9     -0.099834  1 Na pz         
 
- Vector   19  Occ=1.000000D+00  E=-2.628652D-01  Symmetry=a2
-              MO Center=  1.4D-15,  2.1D-14,  6.9D-03, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.624664D-01  Symmetry=a2
+              MO Center=  6.6D-16, -1.7D-15,  7.1D-03, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.456743  2 O  px                35     -0.456743  3 O  px         
-    25      0.356723  2 O  px                39     -0.356723  3 O  px         
-    56     -0.040955  4 C  d -2       
+    21      0.456697  2 O  px                35     -0.456697  3 O  px         
+    25      0.356782  2 O  px                39     -0.356782  3 O  px         
+    56     -0.040928  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.418662D-01  Symmetry=b2
-              MO Center= -1.8D-15, -3.3D-14,  9.0D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.414355D-01  Symmetry=b2
+              MO Center= -2.0D-16, -2.3D-14,  9.0D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.336014  2 O  pz                37      0.336014  3 O  pz         
-    22      0.321359  2 O  py                36      0.321359  3 O  py         
-    26      0.259347  2 O  py                40      0.259347  3 O  py         
-    27     -0.228030  2 O  pz                41      0.228030  3 O  pz         
-    54      0.148941  4 C  py                64     -0.074775  5 C  py         
+    23     -0.335969  2 O  pz                37      0.335969  3 O  pz         
+    22      0.321462  2 O  py                36      0.321462  3 O  py         
+    26      0.259358  2 O  py                40      0.259358  3 O  py         
+    27     -0.228014  2 O  pz                41      0.228014  3 O  pz         
+    54      0.148742  4 C  py                64     -0.074497  5 C  py         
 
- Vector   21  Occ=1.000000D+00  E=-2.318632D-01  Symmetry=b1
-              MO Center= -4.0D-17, -3.5D-14,  1.6D+00, r^2= 1.9D+00
+ Vector   21  Occ=1.000000D+00  E=-2.314866D-01  Symmetry=b1
+              MO Center= -2.2D-16, -2.2D-15,  1.6D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.549109  5 C  px                67      0.469288  5 C  px         
-    21     -0.209398  2 O  px                35     -0.209398  3 O  px         
-    25     -0.156754  2 O  px                39     -0.156754  3 O  px         
-     7     -0.044333  1 Na px                59     -0.031952  4 C  d  1       
-    49      0.030940  4 C  px         
+    63      0.549405  5 C  px                67      0.469676  5 C  px         
+    21     -0.208940  2 O  px                35     -0.208940  3 O  px         
+    25     -0.156341  2 O  px                39     -0.156341  3 O  px         
+     7     -0.044194  1 Na px                59     -0.031882  4 C  d  1       
+    49      0.030920  4 C  px         
 
- Vector   22  Occ=0.000000D+00  E=-4.068661D-03  Symmetry=a1
-              MO Center= -3.8D-15, -5.5D-14, -2.3D+00, r^2= 9.1D+00
+ Vector   22  Occ=0.000000D+00  E=-4.084186D-03  Symmetry=a1
+              MO Center= -1.7D-16,  7.6D-15, -2.3D+00, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.146966  1 Na s                  2     -0.199850  1 Na s          
-    66     -0.190226  5 C  s                 24     -0.132880  2 O  s          
-    38     -0.132880  3 O  s                  9     -0.111819  1 Na pz         
-     6     -0.097500  1 Na s                 23      0.067283  2 O  pz         
-    37      0.067283  3 O  pz                20     -0.059963  2 O  s          
+    10      1.142619  1 Na s                  2     -0.199540  1 Na s          
+    66     -0.189225  5 C  s                 24     -0.130545  2 O  s          
+    38     -0.130545  3 O  s                  9     -0.111276  1 Na pz         
+     6     -0.093893  1 Na s                 23      0.067448  2 O  pz         
+    37      0.067448  3 O  pz                20     -0.059491  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.845262D-02  Symmetry=b1
-              MO Center= -8.5D-15,  5.2D-17, -2.0D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.857453D-02  Symmetry=b1
+              MO Center=  2.1D-15,  4.2D-16, -2.0D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.022832  1 Na px                49     -0.150372  4 C  px         
-    53     -0.149065  4 C  px                 3     -0.058876  1 Na px         
-    67      0.052414  5 C  px                 7     -0.030308  1 Na px         
+    11      1.022840  1 Na px                49     -0.150035  4 C  px         
+    53     -0.149611  4 C  px                 3     -0.058882  1 Na px         
+    67      0.052415  5 C  px                 7     -0.030276  1 Na px         
 
- Vector   24  Occ=0.000000D+00  E= 2.920153D-02  Symmetry=b2
-              MO Center= -4.5D-16,  2.2D-12, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.916806D-02  Symmetry=b2
+              MO Center= -1.7D-16, -1.4D-14, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.086791  1 Na py                24      0.112785  2 O  s          
-    38     -0.112785  3 O  s                  8     -0.090735  1 Na py         
-    50      0.052782  4 C  py                26     -0.050222  2 O  py         
-    40     -0.050222  3 O  py                 4     -0.048976  1 Na py         
-    20      0.047969  2 O  s                 22     -0.047795  2 O  py         
+    12      1.086743  1 Na py                24      0.112575  2 O  s          
+    38     -0.112575  3 O  s                  8     -0.090597  1 Na py         
+    50      0.052874  4 C  py                26     -0.050268  2 O  py         
+    40     -0.050268  3 O  py                 4     -0.048988  1 Na py         
+    20      0.047988  2 O  s                 22     -0.047838  2 O  py         
 
- Vector   25  Occ=0.000000D+00  E= 3.504546D-02  Symmetry=a1
-              MO Center=  5.9D-15, -2.3D-12, -1.7D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.525660D-02  Symmetry=a1
+              MO Center= -1.0D-15,  4.1D-15, -1.7D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.224823  1 Na pz                10      0.446635  1 Na s          
-     6     -0.358211  1 Na s                 66     -0.245099  5 C  s          
-     9     -0.232523  1 Na pz                24     -0.178248  2 O  s          
-    38     -0.178248  3 O  s                 55     -0.115771  4 C  pz         
-    52     -0.095236  4 C  s                 69     -0.094986  5 C  pz         
+    13      1.224980  1 Na pz                10      0.455225  1 Na s          
+     6     -0.357016  1 Na s                 66     -0.247218  5 C  s          
+     9     -0.231924  1 Na pz                24     -0.177962  2 O  s          
+    38     -0.177962  3 O  s                 55     -0.113236  4 C  pz         
+    52     -0.098167  4 C  s                 69     -0.093435  5 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 8.275295D-02  Symmetry=b1
-              MO Center=  2.5D-15,  1.6D-15,  5.4D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.334903D-02  Symmetry=b1
+              MO Center= -4.0D-16,  7.9D-16,  5.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.637742  4 C  px                49      0.575302  4 C  px         
-    67     -0.358958  5 C  px                25     -0.342226  2 O  px         
-    39     -0.342226  3 O  px                21     -0.298475  2 O  px         
-    35     -0.298475  3 O  px                11      0.247493  1 Na px         
-    63     -0.231317  5 C  px                 7     -0.152155  1 Na px         
+    53      0.636673  4 C  px                49      0.576191  4 C  px         
+    67     -0.358180  5 C  px                25     -0.342038  2 O  px         
+    39     -0.342038  3 O  px                21     -0.298269  2 O  px         
+    35     -0.298269  3 O  px                11      0.248089  1 Na px         
+    63     -0.230564  5 C  px                 7     -0.152997  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.327122D-01  Symmetry=a1
-              MO Center=  6.5D-15,  1.7D-13, -3.0D+00, r^2= 9.5D+00
+ Vector   27  Occ=0.000000D+00  E= 1.325932D-01  Symmetry=a1
+              MO Center=  1.9D-15,  3.9D-15, -3.0D+00, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.982198  1 Na s                 10     -1.705262  1 Na s          
-     9     -0.420200  1 Na pz                13      0.368779  1 Na pz         
-    66      0.130258  5 C  s                 76     -0.092505  6 H  s          
-    78     -0.092505  7 H  s                  5      0.075284  1 Na pz         
-    23      0.075184  2 O  pz                37      0.075184  3 O  pz         
+     6      1.980379  1 Na s                 10     -1.705582  1 Na s          
+     9     -0.424848  1 Na pz                13      0.369839  1 Na pz         
+    66      0.126835  5 C  s                 76     -0.089684  6 H  s          
+    78     -0.089684  7 H  s                  5      0.075977  1 Na pz         
+    23      0.074650  2 O  pz                37      0.074650  3 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.506224D-01  Symmetry=a1
-              MO Center= -8.5D-17,  3.1D-14,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.508219D-01  Symmetry=a1
+              MO Center= -2.2D-16,  1.4D-16,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.830687  5 C  s                 76     -1.414921  6 H  s          
-    78     -1.414921  7 H  s                 69      0.700191  5 C  pz         
-    10      0.375680  1 Na s                 13      0.251430  1 Na pz         
-    65      0.245547  5 C  pz                 6     -0.226173  1 Na s          
-    62      0.175144  5 C  s                 61     -0.121271  5 C  s          
+    66      1.834263  5 C  s                 76     -1.413681  6 H  s          
+    78     -1.413681  7 H  s                 69      0.694288  5 C  pz         
+    10      0.372027  1 Na s                 13      0.252036  1 Na pz         
+    65      0.245868  5 C  pz                 6     -0.221428  1 Na s          
+    62      0.175022  5 C  s                 61     -0.121381  5 C  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.676039D-01  Symmetry=b2
-              MO Center=  7.1D-17, -3.9D-14,  9.5D-01, r^2= 9.5D+00
+ Vector   29  Occ=0.000000D+00  E= 1.678242D-01  Symmetry=b2
+              MO Center=  9.9D-18, -1.4D-15,  9.4D-01, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.268204  6 H  s                 78     -1.268204  7 H  s          
-    68      1.151059  5 C  py                 8      0.848641  1 Na py         
-    12     -0.483460  1 Na py                64      0.333784  5 C  py         
-    54     -0.151282  4 C  py                 4     -0.133896  1 Na py         
-    50      0.106924  4 C  py                24      0.068111  2 O  s          
+    76      1.268013  6 H  s                 78     -1.268013  7 H  s          
+    68      1.151707  5 C  py                 8      0.851178  1 Na py         
+    12     -0.484865  1 Na py                64      0.333138  5 C  py         
+    54     -0.152093  4 C  py                 4     -0.134260  1 Na py         
+    50      0.106767  4 C  py                24      0.067758  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.770637D-01  Symmetry=b1
-              MO Center=  2.3D-15, -2.2D-15, -2.0D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.772333D-01  Symmetry=b1
+              MO Center= -3.0D-15,  6.7D-16, -2.0D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.380856  1 Na px                11     -0.861876  1 Na px         
-     3     -0.222615  1 Na px                25     -0.093373  2 O  px         
-    39     -0.093373  3 O  px                21     -0.090050  2 O  px         
-    35     -0.090050  3 O  px                53      0.060160  4 C  px         
-    63      0.040912  5 C  px                49      0.027441  4 C  px         
+     7      1.380729  1 Na px                11     -0.861789  1 Na px         
+     3     -0.222595  1 Na px                25     -0.093338  2 O  px         
+    39     -0.093338  3 O  px                21     -0.090078  2 O  px         
+    35     -0.090078  3 O  px                53      0.060384  4 C  px         
+    63      0.040624  5 C  px                49      0.028084  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 1.994022D-01  Symmetry=b2
-              MO Center=  1.4D-17, -2.6D-15, -5.1D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 1.995489D-01  Symmetry=b2
+              MO Center= -8.1D-17, -2.4D-16, -4.9D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.168174  1 Na py                76     -1.019618  6 H  s          
-    78      1.019618  7 H  s                 68     -0.900245  5 C  py         
-    12     -0.699431  1 Na py                64     -0.272760  5 C  py         
-     4     -0.176503  1 Na py                54      0.164532  4 C  py         
-    24      0.160836  2 O  s                 38     -0.160836  3 O  s          
+     8      1.166199  1 Na py                76     -1.024377  6 H  s          
+    78      1.024377  7 H  s                 68     -0.905455  5 C  py         
+    12     -0.698641  1 Na py                64     -0.273513  5 C  py         
+     4     -0.176216  1 Na py                54      0.167610  4 C  py         
+    24      0.162374  2 O  s                 38     -0.162374  3 O  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.329480D-01  Symmetry=a1
-              MO Center= -4.4D-16, -1.4D-14, -1.0D+00, r^2= 8.1D+00
+ Vector   32  Occ=0.000000D+00  E= 2.328780D-01  Symmetry=a1
+              MO Center=  7.3D-16, -6.6D-15, -1.0D+00, r^2= 8.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.491895  1 Na pz                52      1.273339  4 C  s          
-    66     -1.197406  5 C  s                  6      0.888287  1 Na s          
-    69      0.890868  5 C  pz                55      0.853327  4 C  pz         
-    13     -0.733961  1 Na pz                10     -0.502085  1 Na s          
-    24     -0.336010  2 O  s                 38     -0.336010  3 O  s          
+     9      1.490639  1 Na pz                52      1.266023  4 C  s          
+    66     -1.195870  5 C  s                  6      0.894058  1 Na s          
+    69      0.890589  5 C  pz                55      0.855707  4 C  pz         
+    13     -0.733469  1 Na pz                10     -0.505926  1 Na s          
+    24     -0.332884  2 O  s                 38     -0.332884  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.818135D-01  Symmetry=a1
-              MO Center= -1.5D-15,  1.8D-15,  9.7D-01, r^2= 5.2D+00
+ Vector   33  Occ=0.000000D+00  E= 2.817110D-01  Symmetry=a1
+              MO Center= -4.0D-16, -2.2D-17,  9.7D-01, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.971144  4 C  s                 69      1.959150  5 C  pz         
-    66     -1.548938  5 C  s                 55      1.162244  4 C  pz         
-     9     -0.649054  1 Na pz                 6     -0.379627  1 Na s          
-    76     -0.378419  6 H  s                 78     -0.378419  7 H  s          
-    27     -0.356594  2 O  pz                41     -0.356594  3 O  pz         
+    52      2.961132  4 C  s                 69      1.960476  5 C  pz         
+    66     -1.547419  5 C  s                 55      1.167217  4 C  pz         
+     9     -0.645469  1 Na pz                 6     -0.380217  1 Na s          
+    76     -0.377840  6 H  s                 78     -0.377840  7 H  s          
+    27     -0.356015  2 O  pz                41     -0.356015  3 O  pz         
 
- Vector   34  Occ=0.000000D+00  E= 3.714262D-01  Symmetry=a1
-              MO Center= -2.6D-15, -1.0D-13, -4.3D-02, r^2= 3.7D+00
+ Vector   34  Occ=0.000000D+00  E= 3.720144D-01  Symmetry=a1
+              MO Center= -4.6D-17,  6.0D-16, -4.7D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.959797  4 C  pz                52     -1.403510  4 C  s          
-    66     -1.054023  5 C  s                 24      1.036188  2 O  s          
-    38      1.036188  3 O  s                 69      1.022860  5 C  pz         
-    26      0.765498  2 O  py                40     -0.765498  3 O  py         
-    51      0.418362  4 C  pz                10      0.304269  1 Na s          
+    55      1.952434  4 C  pz                52     -1.412641  4 C  s          
+    66     -1.044326  5 C  s                 24      1.036740  2 O  s          
+    38      1.036740  3 O  s                 69      1.013930  5 C  pz         
+    26      0.765423  2 O  py                40     -0.765423  3 O  py         
+    51      0.416430  4 C  pz                10      0.303257  1 Na s          
 
- Vector   35  Occ=0.000000D+00  E= 3.827252D-01  Symmetry=b2
-              MO Center= -5.1D-18,  1.1D-13,  6.2D-01, r^2= 4.7D+00
+ Vector   35  Occ=0.000000D+00  E= 3.831866D-01  Symmetry=b2
+              MO Center= -4.7D-17, -2.5D-15,  6.1D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.592380  4 C  py                24      1.556463  2 O  s          
-    38     -1.556463  3 O  s                 68     -0.997952  5 C  py         
-    76     -0.785643  6 H  s                 78      0.785643  7 H  s          
-    26      0.495363  2 O  py                40      0.495363  3 O  py         
-    27      0.466744  2 O  pz                41     -0.466744  3 O  pz         
+    54      2.588243  4 C  py                24      1.555182  2 O  s          
+    38     -1.555182  3 O  s                 68     -0.995838  5 C  py         
+    76     -0.782898  6 H  s                 78      0.782898  7 H  s          
+    26      0.495326  2 O  py                40      0.495326  3 O  py         
+    27      0.465988  2 O  pz                41     -0.465988  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.133103D-01  Symmetry=a2
-              MO Center=  3.7D-16,  3.7D-15, -2.0D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.134188D-01  Symmetry=a2
+              MO Center=  3.2D-16,  8.3D-16, -2.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.996915  1 Na d -2              21      0.094791  2 O  px         
-    35     -0.094791  3 O  px         
+    14      0.996894  1 Na d -2              21      0.094839  2 O  px         
+    35     -0.094839  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.170006D-01  Symmetry=b1
-              MO Center= -6.4D-18,  2.9D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.170810D-01  Symmetry=b1
+              MO Center=  1.4D-15,  2.6D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.961514  1 Na d  1              53     -0.252418  4 C  px         
-    49      0.222222  4 C  px                21      0.137792  2 O  px         
-    35      0.137792  3 O  px                25      0.097228  2 O  px         
-    39      0.097228  3 O  px                67      0.073455  5 C  px         
-    63     -0.034073  5 C  px                31     -0.029238  2 O  d  1       
+    17      0.962098  1 Na d  1              53     -0.250063  4 C  px         
+    49      0.220279  4 C  px                21      0.137957  2 O  px         
+    35      0.137957  3 O  px                25      0.096999  2 O  px         
+    39      0.096999  3 O  px                67      0.073653  5 C  px         
+    63     -0.034812  5 C  px                31     -0.029223  2 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.199556D-01  Symmetry=a1
-              MO Center= -1.3D-15,  3.9D-15, -1.6D+00, r^2= 4.1D+00
+ Vector   38  Occ=0.000000D+00  E= 4.201715D-01  Symmetry=a1
+              MO Center= -7.1D-16, -6.4D-15, -1.6D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.922759  1 Na d  2              55      0.736476  4 C  pz         
-    69      0.692741  5 C  pz                66     -0.547914  5 C  s          
-    24      0.326679  2 O  s                 38      0.326679  3 O  s          
-    51      0.254521  4 C  pz                16      0.244083  1 Na d  0       
-    26      0.244491  2 O  py                40     -0.244491  3 O  py         
+    18      0.922487  1 Na d  2              55      0.738610  4 C  pz         
+    69      0.691873  5 C  pz                66     -0.546062  5 C  s          
+    24      0.328882  2 O  s                 38      0.328882  3 O  s          
+    51      0.254756  4 C  pz                26      0.246398  2 O  py         
+    40     -0.246398  3 O  py                16      0.242993  1 Na d  0       
 
- Vector   39  Occ=0.000000D+00  E= 5.377362D-01  Symmetry=b1
-              MO Center=  2.2D-16,  8.5D-17,  1.9D+00, r^2= 2.5D+00
+ Vector   39  Occ=0.000000D+00  E= 5.378441D-01  Symmetry=b2
+              MO Center= -1.3D-16, -7.9D-15, -1.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67     -1.012026  5 C  px                63      0.979449  5 C  px         
-    49      0.365346  4 C  px                53     -0.250531  4 C  px         
-    11      0.149234  1 Na px                17     -0.093269  1 Na d  1       
-     7     -0.061874  1 Na px                21      0.048615  2 O  px         
-    35      0.048615  3 O  px                73      0.028250  5 C  d  1       
+    15      1.159176  1 Na d -1              54     -1.019952  4 C  py         
+     8      0.411376  1 Na py                27     -0.406862  2 O  pz         
+    41      0.406862  3 O  pz                24     -0.264580  2 O  s          
+    38      0.264580  3 O  s                 23     -0.245892  2 O  pz         
+    37      0.245892  3 O  pz                76      0.230446  6 H  s          
 
- Vector   40  Occ=0.000000D+00  E= 5.379263D-01  Symmetry=b2
-              MO Center= -2.0D-16, -2.0D-14, -1.5D+00, r^2= 4.3D+00
+ Vector   40  Occ=0.000000D+00  E= 5.383392D-01  Symmetry=b1
+              MO Center=  8.0D-17,  3.5D-17,  1.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.159910  1 Na d -1              54     -1.014285  4 C  py         
-     8      0.411722  1 Na py                27     -0.405824  2 O  pz         
-    41      0.405824  3 O  pz                24     -0.260988  2 O  s          
-    38      0.260988  3 O  s                 23     -0.245507  2 O  pz         
-    37      0.245507  3 O  pz                76      0.229300  6 H  s          
+    67     -1.015710  5 C  px                63      0.981103  5 C  px         
+    49      0.361531  4 C  px                53     -0.243811  4 C  px         
+    11      0.148634  1 Na px                17     -0.090501  1 Na d  1       
+     7     -0.062278  1 Na px                21      0.048843  2 O  px         
+    35      0.048843  3 O  px                73      0.028204  5 C  d  1       
 
- Vector   41  Occ=0.000000D+00  E= 5.624178D-01  Symmetry=a1
-              MO Center= -5.2D-17,  3.1D-14, -1.1D+00, r^2= 4.6D+00
+ Vector   41  Occ=0.000000D+00  E= 5.622902D-01  Symmetry=a1
+              MO Center= -1.5D-16,  3.3D-14, -1.0D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.095414  1 Na d  0               9      0.958606  1 Na pz         
-    69      0.807028  5 C  pz                 6      0.731146  1 Na s          
-    55      0.565782  4 C  pz                48     -0.408297  4 C  s          
-    18     -0.364007  1 Na d  2              66     -0.299369  5 C  s          
-    27      0.294262  2 O  pz                41      0.294262  3 O  pz         
+    16      1.094245  1 Na d  0               9      0.961363  1 Na pz         
+    69      0.816184  5 C  pz                 6      0.732293  1 Na s          
+    55      0.573035  4 C  pz                48     -0.407617  4 C  s          
+    18     -0.363543  1 Na d  2              66     -0.299486  5 C  s          
+    52      0.296783  4 C  s                 27      0.293747  2 O  pz         
 
- Vector   42  Occ=0.000000D+00  E= 5.867115D-01  Symmetry=a1
-              MO Center=  7.0D-16,  5.8D-15,  1.8D+00, r^2= 2.8D+00
+ Vector   42  Occ=0.000000D+00  E= 5.863000D-01  Symmetry=a1
+              MO Center= -6.1D-17,  6.0D-15,  1.7D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.461552  5 C  pz                52      1.075239  4 C  s          
-    65     -0.824748  5 C  pz                55      0.599792  4 C  pz         
-    51     -0.594131  4 C  pz                75     -0.303756  6 H  s          
-    77     -0.303756  7 H  s                 16     -0.209121  1 Na d  0       
-    66     -0.199220  5 C  s                 76     -0.149594  6 H  s          
+    69      1.448364  5 C  pz                52      1.075027  4 C  s          
+    65     -0.821892  5 C  pz                51     -0.596788  4 C  pz         
+    55      0.590026  4 C  pz                75     -0.303845  6 H  s          
+    77     -0.303845  7 H  s                 16     -0.220066  1 Na d  0       
+    66     -0.189145  5 C  s                 76     -0.147005  6 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.415526D-01  Symmetry=b2
-              MO Center= -1.6D-17,  1.9D-14,  6.3D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.423258D-01  Symmetry=b2
+              MO Center= -2.5D-16,  2.0D-14,  6.3D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.183959  4 C  py                50     -1.046348  4 C  py         
-    24      0.428557  2 O  s                 38     -0.428557  3 O  s          
-    68      0.265262  5 C  py                22     -0.252115  2 O  py         
-    36     -0.252115  3 O  py                76      0.224404  6 H  s          
-    78     -0.224404  7 H  s                 57     -0.132073  4 C  d -1       
+    54      1.188569  4 C  py                50     -1.046406  4 C  py         
+    24      0.430614  2 O  s                 38     -0.430614  3 O  s          
+    68      0.261030  5 C  py                22     -0.252093  2 O  py         
+    36     -0.252093  3 O  py                76      0.222311  6 H  s          
+    78     -0.222311  7 H  s                 57     -0.132034  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.635281D-01  Symmetry=b1
-              MO Center=  2.4D-16, -4.5D-16,  7.7D-01, r^2= 3.3D+00
+ Vector   44  Occ=0.000000D+00  E= 6.644931D-01  Symmetry=b1
+              MO Center= -3.3D-16, -7.5D-16,  7.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.651998  4 C  px                49     -0.914877  4 C  px         
-    67     -0.908347  5 C  px                63      0.384306  5 C  px         
-    17      0.374150  1 Na d  1              25     -0.205530  2 O  px         
-    39     -0.205530  3 O  px                 7     -0.169951  1 Na px         
-    28     -0.050359  2 O  d -2              42      0.050359  3 O  d -2       
+    53      1.652673  4 C  px                49     -0.916259  4 C  px         
+    67     -0.903612  5 C  px                63      0.380247  5 C  px         
+    17      0.373266  1 Na d  1              25     -0.205242  2 O  px         
+    39     -0.205242  3 O  px                 7     -0.169857  1 Na px         
+    28     -0.050406  2 O  d -2              42      0.050406  3 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 6.859354D-01  Symmetry=a1
-              MO Center= -6.6D-16, -1.9D-14,  1.3D+00, r^2= 3.2D+00
+ Vector   45  Occ=0.000000D+00  E= 6.866337D-01  Symmetry=a1
+              MO Center=  7.5D-17, -2.4D-14,  1.3D+00, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.336832  4 C  s                 66      0.968397  5 C  s          
-    48     -0.959603  4 C  s                 62     -0.922658  5 C  s          
-    75     -0.425254  6 H  s                 77     -0.425254  7 H  s          
-    65      0.313108  5 C  pz                10     -0.273987  1 Na s          
-    16     -0.260893  1 Na d  0              13     -0.253252  1 Na pz         
+    52      1.321113  4 C  s                 66      0.979970  5 C  s          
+    48     -0.957730  4 C  s                 62     -0.922856  5 C  s          
+    75     -0.425125  6 H  s                 77     -0.425125  7 H  s          
+    65      0.316909  5 C  pz                10     -0.273446  1 Na s          
+    16     -0.261600  1 Na d  0              13     -0.252725  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.304989D-01  Symmetry=b2
-              MO Center= -1.4D-16,  3.5D-14,  2.0D+00, r^2= 3.1D+00
+ Vector   46  Occ=0.000000D+00  E= 8.310692D-01  Symmetry=b2
+              MO Center=  5.7D-17,  1.8D-14,  2.0D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.606415  5 C  py                54     -2.577710  4 C  py         
-    76      1.980221  6 H  s                 78     -1.980221  7 H  s          
-    64     -1.150279  5 C  py                24     -1.139436  2 O  s          
-    38      1.139436  3 O  s                 27     -0.405351  2 O  pz         
-    41      0.405351  3 O  pz                26     -0.335722  2 O  py         
+    68      3.605587  5 C  py                54     -2.569818  4 C  py         
+    76      1.980965  6 H  s                 78     -1.980965  7 H  s          
+    64     -1.151059  5 C  py                24     -1.136437  2 O  s          
+    38      1.136437  3 O  s                 27     -0.404648  2 O  pz         
+    41      0.404648  3 O  pz                26     -0.336057  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 8.946949D-01  Symmetry=a1
-              MO Center=  2.3D-16, -3.2D-16,  5.8D-01, r^2= 4.3D+00
+ Vector   47  Occ=0.000000D+00  E= 8.951450D-01  Symmetry=a1
+              MO Center=  7.6D-17,  1.1D-13,  5.9D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.614970  4 C  s                 55     -2.146425  4 C  pz         
-     9     -1.186898  1 Na pz                48     -1.187706  4 C  s          
-    24     -1.112284  2 O  s                 38     -1.112284  3 O  s          
-     6     -0.963623  1 Na s                 16     -0.779532  1 Na d  0       
-    66      0.748935  5 C  s                 76     -0.615334  6 H  s          
+    52      3.609302  4 C  s                 55     -2.132124  4 C  pz         
+    48     -1.187174  4 C  s                  9     -1.181178  1 Na pz         
+    24     -1.108633  2 O  s                 38     -1.108633  3 O  s          
+     6     -0.958373  1 Na s                 16     -0.775199  1 Na d  0       
+    66      0.756855  5 C  s                 76     -0.622399  6 H  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.357355D-01  Symmetry=a1
-              MO Center=  1.4D-16, -5.0D-13,  1.5D+00, r^2= 4.7D+00
+ Vector   48  Occ=0.000000D+00  E= 9.359855D-01  Symmetry=a1
+              MO Center=  1.6D-17, -3.4D-14,  1.5D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.056422  4 C  pz                69      1.415456  5 C  pz         
-    76     -1.144688  6 H  s                 78     -1.144688  7 H  s          
-    62     -1.131364  5 C  s                  9      0.948846  1 Na pz         
-     6      0.823572  1 Na s                 16      0.655905  1 Na d  0       
-    24      0.645676  2 O  s                 38      0.645676  3 O  s          
+    55      3.062599  4 C  pz                69      1.408420  5 C  pz         
+    76     -1.142197  6 H  s                 78     -1.142197  7 H  s          
+    62     -1.133991  5 C  s                  9      0.952580  1 Na pz         
+     6      0.825675  1 Na s                 16      0.658052  1 Na d  0       
+    24      0.651718  2 O  s                 38      0.651718  3 O  s          
 
- Vector   49  Occ=0.000000D+00  E= 9.386304D-01  Symmetry=b2
-              MO Center=  9.1D-17,  4.7D-13,  7.4D-01, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.390796D-01  Symmetry=b2
+              MO Center=  1.2D-15, -2.3D-13,  7.4D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.799308  4 C  py                26      0.912650  2 O  py         
-    40      0.912650  3 O  py                24      0.816674  2 O  s          
-    38     -0.816674  3 O  s                 68     -0.703262  5 C  py         
-    75     -0.543633  6 H  s                 77      0.543633  7 H  s          
-    27      0.501205  2 O  pz                41     -0.501205  3 O  pz         
+    54      1.792194  4 C  py                26      0.913735  2 O  py         
+    40      0.913735  3 O  py                24      0.813799  2 O  s          
+    38     -0.813799  3 O  s                 68     -0.698994  5 C  py         
+    75     -0.542262  6 H  s                 77      0.542262  7 H  s          
+    27      0.500862  2 O  pz                41     -0.500862  3 O  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.564963D-01  Symmetry=a1
-              MO Center=  3.3D-16,  8.4D-15,  6.5D-02, r^2= 4.3D+00
+ Vector   50  Occ=0.000000D+00  E= 9.567370D-01  Symmetry=a1
+              MO Center=  8.2D-17,  1.8D-13,  6.3D-02, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.461793  4 C  s                 66     -2.143627  5 C  s          
-    26     -1.040622  2 O  py                40      1.040622  3 O  py         
-    55      0.743551  4 C  pz                62      0.653178  5 C  s          
-    69      0.594714  5 C  pz                22      0.576486  2 O  py         
-    36     -0.576486  3 O  py                24     -0.443622  2 O  s          
+    52      2.465408  4 C  s                 66     -2.138862  5 C  s          
+    26     -1.040876  2 O  py                40      1.040876  3 O  py         
+    55      0.745083  4 C  pz                62      0.650350  5 C  s          
+    69      0.597777  5 C  pz                22      0.576775  2 O  py         
+    36     -0.576775  3 O  py                24     -0.443991  2 O  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.833790D-01  Symmetry=a2
-              MO Center= -2.8D-17, -1.2D-15, -1.4D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.837025D-01  Symmetry=a2
+              MO Center= -1.4D-15, -1.3D-14, -1.4D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.803621  2 O  px                39     -0.803621  3 O  px         
-    21     -0.676785  2 O  px                35      0.676785  3 O  px         
-    14      0.216110  1 Na d -2              70     -0.051345  5 C  d -2       
-    28     -0.031451  2 O  d -2              42     -0.031451  3 O  d -2       
+    25      0.803664  2 O  px                39     -0.803664  3 O  px         
+    21     -0.676788  2 O  px                35      0.676788  3 O  px         
+    14      0.216118  1 Na d -2              70     -0.051221  5 C  d -2       
+    28     -0.031574  2 O  d -2              42     -0.031574  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.079933D+00  Symmetry=b2
-              MO Center= -4.7D-17,  9.0D-14,  8.9D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.080936D+00  Symmetry=b2
+              MO Center=  1.9D-16, -1.9D-14,  8.9D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.338678  4 C  py                68     -1.700687  5 C  py         
-    24      0.896212  2 O  s                 38     -0.896212  3 O  s          
-    75     -0.607423  6 H  s                 77      0.607423  7 H  s          
-    26     -0.480491  2 O  py                40     -0.480491  3 O  py         
-    22      0.409504  2 O  py                36      0.409504  3 O  py         
+    54      2.345281  4 C  py                68     -1.709651  5 C  py         
+    24      0.898754  2 O  s                 38     -0.898754  3 O  s          
+    75     -0.608870  6 H  s                 77      0.608870  7 H  s          
+    26     -0.477959  2 O  py                40     -0.477959  3 O  py         
+    22      0.408508  2 O  py                36      0.408508  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.092573D+00  Symmetry=a1
-              MO Center=  3.7D-16, -9.6D-14,  1.2D+00, r^2= 3.9D+00
+ Vector   53  Occ=0.000000D+00  E= 1.093075D+00  Symmetry=a1
+              MO Center= -1.3D-16, -2.0D-14,  1.2D+00, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.494711  5 C  s                 55     -4.921886  4 C  pz         
-    52     -3.282866  4 C  s                 69     -1.961203  5 C  pz         
-    62     -1.465333  5 C  s                 48      1.049503  4 C  s          
-     9     -0.852738  1 Na pz                 6     -0.784761  1 Na s          
-    26     -0.703373  2 O  py                40      0.703373  3 O  py         
+    66      6.487847  5 C  s                 55     -4.919748  4 C  pz         
+    52     -3.278252  4 C  s                 69     -1.963152  5 C  pz         
+    62     -1.465135  5 C  s                 48      1.050815  4 C  s          
+     9     -0.853154  1 Na pz                 6     -0.785181  1 Na s          
+    26     -0.703836  2 O  py                40      0.703836  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.109367D+00  Symmetry=b1
-              MO Center= -5.1D-16,  1.2D-15, -2.5D-02, r^2= 3.1D+00
+ Vector   54  Occ=0.000000D+00  E= 1.109623D+00  Symmetry=b1
+              MO Center=  4.6D-17,  1.4D-14, -2.5D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.059795  2 O  px                39      1.059795  3 O  px         
-    53     -0.825051  4 C  px                21     -0.662224  2 O  px         
-    35     -0.662224  3 O  px                17      0.263167  1 Na d  1       
-     7     -0.200319  1 Na px                67      0.146446  5 C  px         
-    49      0.110879  4 C  px                73     -0.064553  5 C  d  1       
+    25      1.059818  2 O  px                39      1.059818  3 O  px         
+    53     -0.825817  4 C  px                21     -0.662200  2 O  px         
+    35     -0.662200  3 O  px                17      0.263071  1 Na d  1       
+     7     -0.200332  1 Na px                67      0.146454  5 C  px         
+    49      0.111430  4 C  px                73     -0.064662  5 C  d  1       
 
- Vector   55  Occ=0.000000D+00  E= 1.178077D+00  Symmetry=a1
-              MO Center= -6.4D-17, -4.4D-15,  1.8D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.178511D+00  Symmetry=a1
+              MO Center=  1.7D-17, -2.2D-14,  1.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.840497  4 C  s                 27     -1.249916  2 O  pz         
-    41     -1.249916  3 O  pz                 6     -0.891329  1 Na s          
-     9     -0.852370  1 Na pz                24     -0.698015  2 O  s          
-    38     -0.698015  3 O  s                 23      0.603774  2 O  pz         
-    37      0.603774  3 O  pz                55     -0.533129  4 C  pz         
+    52      1.849476  4 C  s                 27     -1.250617  2 O  pz         
+    41     -1.250617  3 O  pz                 6     -0.890527  1 Na s          
+     9     -0.851617  1 Na pz                24     -0.697180  2 O  s          
+    38     -0.697180  3 O  s                 23      0.603769  2 O  pz         
+    37      0.603769  3 O  pz                55     -0.523074  4 C  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.326333D+00  Symmetry=b2
-              MO Center= -6.2D-17, -6.5D-15, -1.2D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.326625D+00  Symmetry=b2
+              MO Center= -7.7D-17,  1.8D-14, -1.2D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.422269  2 O  pz                41     -1.422269  3 O  pz         
-    54      1.175823  4 C  py                 8     -0.705667  1 Na py         
-    15     -0.673166  1 Na d -1              23     -0.650764  2 O  pz         
-    37      0.650764  3 O  pz                68      0.581128  5 C  py         
-    24      0.440663  2 O  s                 38     -0.440663  3 O  s          
+    27      1.421358  2 O  pz                41     -1.421358  3 O  pz         
+    54      1.172368  4 C  py                 8     -0.705225  1 Na py         
+    15     -0.672794  1 Na d -1              23     -0.650827  2 O  pz         
+    37      0.650827  3 O  pz                68      0.583525  5 C  py         
+    24      0.438752  2 O  s                 38     -0.438752  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.374063D+00  Symmetry=b1
-              MO Center=  6.6D-17,  7.0D-14,  9.8D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.374663D+00  Symmetry=b1
+              MO Center=  2.7D-17,  7.0D-14,  9.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.605002  4 C  d  1              73     -0.536362  5 C  d  1       
-    53      0.290818  4 C  px                28      0.226455  2 O  d -2       
-    42     -0.226455  3 O  d -2              25     -0.125529  2 O  px         
-    39     -0.125529  3 O  px                17      0.119615  1 Na d  1       
-    63      0.117289  5 C  px                49     -0.098094  4 C  px         
+    59      0.604999  4 C  d  1              73     -0.536464  5 C  d  1       
+    53      0.291376  4 C  px                28      0.226541  2 O  d -2       
+    42     -0.226541  3 O  d -2              25     -0.125655  2 O  px         
+    39     -0.125655  3 O  px                17      0.119539  1 Na d  1       
+    63      0.116845  5 C  px                49     -0.098641  4 C  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.440869D+00  Symmetry=a2
-              MO Center= -6.0D-17, -9.5D-15,  4.2D-01, r^2= 1.6D+00
+ Vector   58  Occ=0.000000D+00  E= 1.441435D+00  Symmetry=a2
+              MO Center=  8.1D-17, -1.1D-14,  4.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.595089  4 C  d -2              28     -0.284249  2 O  d -2       
-    42     -0.284249  3 O  d -2              70      0.282875  5 C  d -2       
-    31      0.256388  2 O  d  1              45     -0.256388  3 O  d  1       
-    25      0.141528  2 O  px                39     -0.141528  3 O  px         
-    14      0.085585  1 Na d -2              21      0.047941  2 O  px         
+    56      0.594940  4 C  d -2              28     -0.284307  2 O  d -2       
+    42     -0.284307  3 O  d -2              70      0.282638  5 C  d -2       
+    31      0.256574  2 O  d  1              45     -0.256574  3 O  d  1       
+    25      0.141052  2 O  px                39     -0.141052  3 O  px         
+    14      0.085462  1 Na d -2              21      0.048258  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.652637D+00  Symmetry=a2
-              MO Center=  3.6D-17,  6.2D-15,  1.9D+00, r^2= 1.0D+00
+ Vector   59  Occ=0.000000D+00  E= 1.652900D+00  Symmetry=a2
+              MO Center=  6.9D-17,  6.1D-15,  1.9D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.952707  5 C  d -2              28      0.142118  2 O  d -2       
-    42      0.142118  3 O  d -2              56     -0.116627  4 C  d -2       
-    31     -0.103841  2 O  d  1              45      0.103841  3 O  d  1       
-    21     -0.058491  2 O  px                35      0.058491  3 O  px         
-    25      0.039456  2 O  px                39     -0.039456  3 O  px         
+    70      0.952812  5 C  d -2              28      0.141858  2 O  d -2       
+    42      0.141858  3 O  d -2              56     -0.116513  4 C  d -2       
+    31     -0.103797  2 O  d  1              45      0.103797  3 O  d  1       
+    21     -0.058454  2 O  px                35      0.058454  3 O  px         
+    25      0.039449  2 O  px                39     -0.039449  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.728476D+00  Symmetry=a1
-              MO Center=  1.4D-16, -4.8D-14, -1.5D-01, r^2= 2.9D+00
+ Vector   60  Occ=0.000000D+00  E= 1.728794D+00  Symmetry=a1
+              MO Center=  1.3D-16, -3.1D-14, -1.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.410228  2 O  s                 38      2.410228  3 O  s          
-    55      1.606255  4 C  pz                20     -1.091245  2 O  s          
-    34     -1.091245  3 O  s                 26      0.888366  2 O  py         
-    40     -0.888366  3 O  py                 9     -0.877359  1 Na pz         
-     6     -0.828420  1 Na s                 52     -0.791998  4 C  s          
+    24      2.402416  2 O  s                 38      2.402416  3 O  s          
+    55      1.610457  4 C  pz                20     -1.087154  2 O  s          
+    34     -1.087154  3 O  s                 26      0.885784  2 O  py         
+    40     -0.885784  3 O  py                 9     -0.876543  1 Na pz         
+     6     -0.827282  1 Na s                 52     -0.777267  4 C  s          
 
- Vector   61  Occ=0.000000D+00  E= 1.770834D+00  Symmetry=a1
-              MO Center= -3.0D-17,  7.6D-14,  6.2D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.771052D+00  Symmetry=a1
+              MO Center=  1.5D-17,  8.9D-14,  6.2D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.622524  4 C  s                 66     -1.166952  5 C  s          
-    24     -1.042339  2 O  s                 38     -1.042339  3 O  s          
-    55      0.796821  4 C  pz                48     -0.601513  4 C  s          
-    20      0.512985  2 O  s                 34      0.512985  3 O  s          
-    27     -0.419815  2 O  pz                41     -0.419815  3 O  pz         
+    52      2.628765  4 C  s                 66     -1.158766  5 C  s          
+    24     -1.062470  2 O  s                 38     -1.062470  3 O  s          
+    55      0.782447  4 C  pz                48     -0.598355  4 C  s          
+    20      0.521999  2 O  s                 34      0.521999  3 O  s          
+    27     -0.416499  2 O  pz                41     -0.416499  3 O  pz         
 
- Vector   62  Occ=0.000000D+00  E= 1.833080D+00  Symmetry=b2
-              MO Center=  2.4D-17,  2.1D-13,  1.5D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.833655D+00  Symmetry=b2
+              MO Center= -2.2D-18,  2.1D-13,  1.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.557861  2 O  d  0              44     -0.557861  3 O  d  0       
-    57     -0.478967  4 C  d -1              68      0.474752  5 C  py         
-    24      0.373051  2 O  s                 38     -0.373051  3 O  s          
-    22      0.274923  2 O  py                36      0.274923  3 O  py         
-    15      0.266202  1 Na d -1               8      0.231511  1 Na py         
+    30      0.558303  2 O  d  0              44     -0.558303  3 O  d  0       
+    57     -0.478377  4 C  d -1              68      0.476989  5 C  py         
+    24      0.372059  2 O  s                 38     -0.372059  3 O  s          
+    22      0.274581  2 O  py                36      0.274581  3 O  py         
+    15      0.265966  1 Na d -1               8      0.231184  1 Na py         
 
- Vector   63  Occ=0.000000D+00  E= 1.856724D+00  Symmetry=a2
-              MO Center=  6.5D-16,  1.7D-11, -4.1D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.857130D+00  Symmetry=a2
+              MO Center=  8.9D-16,  1.8D-11, -4.1D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.546371  2 O  d  1              45     -0.546371  3 O  d  1       
-    28      0.453849  2 O  d -2              42      0.453849  3 O  d -2       
-    14      0.113820  1 Na d -2              25      0.080185  2 O  px         
-    39     -0.080185  3 O  px                21     -0.052768  2 O  px         
-    35      0.052768  3 O  px         
+    31      0.546310  2 O  d  1              45     -0.546310  3 O  d  1       
+    28      0.453921  2 O  d -2              42      0.453921  3 O  d -2       
+    14      0.113731  1 Na d -2              25      0.080163  2 O  px         
+    39     -0.080163  3 O  px                21     -0.052790  2 O  px         
+    35      0.052790  3 O  px         
 
- Vector   64  Occ=0.000000D+00  E= 1.859164D+00  Symmetry=b1
-              MO Center= -4.1D-17, -1.7D-11,  2.9D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.859420D+00  Symmetry=b1
+              MO Center= -2.4D-17, -1.8D-11,  2.9D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.595601  2 O  d  1              45      0.595601  3 O  d  1       
-    73      0.436719  5 C  d  1              28      0.239081  2 O  d -2       
-    42     -0.239081  3 O  d -2              17      0.191889  1 Na d  1       
-    67      0.144129  5 C  px                59      0.142326  4 C  d  1       
-    53     -0.128816  4 C  px                 7     -0.126334  1 Na px         
+    31      0.595362  2 O  d  1              45      0.595362  3 O  d  1       
+    73      0.437186  5 C  d  1              28      0.239122  2 O  d -2       
+    42     -0.239122  3 O  d -2              17      0.191745  1 Na d  1       
+    67      0.144180  5 C  px                59      0.142512  4 C  d  1       
+    53     -0.129104  4 C  px                 7     -0.126287  1 Na px         
 
- Vector   65  Occ=0.000000D+00  E= 1.896922D+00  Symmetry=b2
-              MO Center= -6.3D-16,  1.0D-13,  8.3D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.897464D+00  Symmetry=b2
+              MO Center= -7.6D-16,  4.6D-14,  8.3D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.383191  4 C  py                24      3.187173  2 O  s          
-    38     -3.187173  3 O  s                 68     -1.545863  5 C  py         
-    20     -1.135627  2 O  s                 34      1.135627  3 O  s          
-    26      0.745251  2 O  py                40      0.745251  3 O  py         
-    76     -0.531586  6 H  s                 78      0.531586  7 H  s          
+    54      3.384003  4 C  py                24      3.187761  2 O  s          
+    38     -3.187761  3 O  s                 68     -1.547170  5 C  py         
+    20     -1.135650  2 O  s                 34      1.135650  3 O  s          
+    26      0.745159  2 O  py                40      0.745159  3 O  py         
+    76     -0.532102  6 H  s                 78      0.532102  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.945770D+00  Symmetry=a1
-              MO Center=  1.1D-16, -7.0D-14,  4.6D-01, r^2= 2.5D+00
+ Vector   66  Occ=0.000000D+00  E= 1.946465D+00  Symmetry=a1
+              MO Center=  1.5D-16, -6.4D-14,  4.6D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.347020  4 C  pz                52     -1.815289  4 C  s          
-    66     -1.090322  5 C  s                 24      1.066310  2 O  s          
-    38      1.066310  3 O  s                  9      0.771486  1 Na pz         
-     6      0.714150  1 Na s                 26      0.529909  2 O  py         
-    40     -0.529909  3 O  py                60      0.500947  4 C  d  2       
+    55      2.344107  4 C  pz                52     -1.816343  4 C  s          
+    66     -1.083016  5 C  s                 24      1.064356  2 O  s          
+    38      1.064356  3 O  s                  9      0.771943  1 Na pz         
+     6      0.714485  1 Na s                 26      0.529227  2 O  py         
+    40     -0.529227  3 O  py                60      0.499621  4 C  d  2       
 
- Vector   67  Occ=0.000000D+00  E= 1.996299D+00  Symmetry=b2
-              MO Center= -4.2D-17, -2.9D-15,  3.4D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 1.996772D+00  Symmetry=b2
+              MO Center=  2.5D-17,  1.8D-14,  3.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.325799  4 C  py                24      1.469901  2 O  s          
-    38     -1.469901  3 O  s                 68     -0.933758  5 C  py         
-    27      0.614626  2 O  pz                41     -0.614626  3 O  pz         
-    32      0.461948  2 O  d  2              46     -0.461948  3 O  d  2       
-    71      0.420689  5 C  d -1              57     -0.410960  4 C  d -1       
+    54      2.322979  4 C  py                24      1.468567  2 O  s          
+    38     -1.468567  3 O  s                 68     -0.930495  5 C  py         
+    27      0.614316  2 O  pz                41     -0.614316  3 O  pz         
+    32      0.461384  2 O  d  2              46     -0.461384  3 O  d  2       
+    71      0.422153  5 C  d -1              57     -0.411752  4 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.037471D+00  Symmetry=a1
-              MO Center=  8.7D-17, -2.2D-13,  1.2D+00, r^2= 2.4D+00
+ Vector   68  Occ=0.000000D+00  E= 2.038193D+00  Symmetry=a1
+              MO Center=  9.9D-17, -2.1D-13,  1.2D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.501906  5 C  s                 55     -0.747108  4 C  pz         
-    74     -0.737813  5 C  d  2              24     -0.512977  2 O  s          
-    38     -0.512977  3 O  s                 62     -0.453680  5 C  s          
-    69     -0.438342  5 C  pz                75     -0.416585  6 H  s          
-    77     -0.416585  7 H  s                 30     -0.334004  2 O  d  0       
+    66      1.514818  5 C  s                 55     -0.767583  4 C  pz         
+    74     -0.738460  5 C  d  2              24     -0.518784  2 O  s          
+    38     -0.518784  3 O  s                 62     -0.453074  5 C  s          
+    69     -0.444760  5 C  pz                75     -0.417190  6 H  s          
+    77     -0.417190  7 H  s                 30     -0.331134  2 O  d  0       
 
- Vector   69  Occ=0.000000D+00  E= 2.072668D+00  Symmetry=b1
-              MO Center=  6.1D-18, -2.5D-14,  8.0D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.072915D+00  Symmetry=b1
+              MO Center=  1.6D-17, -2.5D-14,  8.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.673870  5 C  d  1              53     -0.593774  4 C  px         
-    31     -0.417886  2 O  d  1              45     -0.417886  3 O  d  1       
-    28      0.396119  2 O  d -2              42     -0.396119  3 O  d -2       
-    25      0.315490  2 O  px                39      0.315490  3 O  px         
-    67      0.273554  5 C  px                49     -0.241026  4 C  px         
+    73      0.673817  5 C  d  1              53     -0.593849  4 C  px         
+    31     -0.418210  2 O  d  1              45     -0.418210  3 O  d  1       
+    28      0.395505  2 O  d -2              42     -0.395505  3 O  d -2       
+    25      0.315481  2 O  px                39      0.315481  3 O  px         
+    67      0.273378  5 C  px                49     -0.240581  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.117289D+00  Symmetry=b2
-              MO Center= -3.5D-17,  3.7D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.117020D+00  Symmetry=b2
+              MO Center= -3.8D-17,  1.1D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.127746  4 C  py                24      1.584598  2 O  s          
-    38     -1.584598  3 O  s                 68     -1.340754  5 C  py         
-    71     -0.757750  5 C  d -1              75     -0.641808  6 H  s          
-    77      0.641808  7 H  s                 20     -0.507586  2 O  s          
-    34      0.507586  3 O  s                 27      0.479931  2 O  pz         
+    54      2.129117  4 C  py                24      1.584841  2 O  s          
+    38     -1.584841  3 O  s                 68     -1.345509  5 C  py         
+    71     -0.757901  5 C  d -1              75     -0.642212  6 H  s          
+    77      0.642212  7 H  s                 20     -0.506923  2 O  s          
+    34      0.506923  3 O  s                 27      0.480174  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.189578D+00  Symmetry=a1
-              MO Center=  6.8D-17, -6.1D-14,  1.3D+00, r^2= 2.0D+00
+ Vector   71  Occ=0.000000D+00  E= 2.190280D+00  Symmetry=a1
+              MO Center=  6.0D-17, -4.7D-14,  1.3D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.277060  4 C  pz                69      0.775059  5 C  pz         
-    66     -0.731121  5 C  s                 72     -0.584356  5 C  d  0       
-    74     -0.578561  5 C  d  2              24      0.557803  2 O  s          
-    38      0.557803  3 O  s                 60      0.510211  4 C  d  2       
-    48      0.359634  4 C  s                 51      0.342510  4 C  pz         
+    55      1.274558  4 C  pz                69      0.771778  5 C  pz         
+    66     -0.727418  5 C  s                 72     -0.584421  5 C  d  0       
+    74     -0.580719  5 C  d  2              24      0.556950  2 O  s          
+    38      0.556950  3 O  s                 60      0.508636  4 C  d  2       
+    48      0.358633  4 C  s                 51      0.342476  4 C  pz         
 
- Vector   72  Occ=0.000000D+00  E= 2.456316D+00  Symmetry=a1
-              MO Center=  2.8D-16, -3.9D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.456626D+00  Symmetry=a1
+              MO Center=  3.2D-16, -2.5D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.056099  5 C  s                 52     -2.526060  4 C  s          
-    55     -2.241883  4 C  pz                69     -1.465960  5 C  pz         
-    72      0.853140  5 C  d  0              60      0.628686  4 C  d  2       
-    58     -0.524087  4 C  d  0              48      0.436614  4 C  s          
-    51     -0.394551  4 C  pz                65     -0.359440  5 C  pz         
+    66      3.053923  5 C  s                 52     -2.525591  4 C  s          
+    55     -2.239819  4 C  pz                69     -1.464725  5 C  pz         
+    72      0.852232  5 C  d  0              60      0.629242  4 C  d  2       
+    58     -0.524424  4 C  d  0              48      0.438313  4 C  s          
+    51     -0.393097  4 C  pz                65     -0.358838  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.497661D+00  Symmetry=b1
-              MO Center= -1.6D-16, -3.4D-14,  4.9D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.497940D+00  Symmetry=b1
+              MO Center= -2.3D-16, -3.6D-14,  4.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.894344  4 C  d  1              28     -0.593934  2 O  d -2       
-    42      0.593934  3 O  d -2              73      0.428582  5 C  d  1       
-    25     -0.291821  2 O  px                39     -0.291821  3 O  px         
-    53      0.224470  4 C  px                49      0.190558  4 C  px         
-    17     -0.069776  1 Na d  1               7      0.060463  1 Na px         
+    59      0.894063  4 C  d  1              28     -0.594339  2 O  d -2       
+    42      0.594339  3 O  d -2              73      0.427555  5 C  d  1       
+    25     -0.292240  2 O  px                39     -0.292240  3 O  px         
+    53      0.225306  4 C  px                49      0.190989  4 C  px         
+    17     -0.069778  1 Na d  1               7      0.060465  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.665249D+00  Symmetry=a2
-              MO Center=  7.1D-17, -4.6D-15,  3.2D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.665840D+00  Symmetry=a2
+              MO Center=  7.8D-17, -2.0D-15,  3.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.036863  4 C  d -2              28      0.547388  2 O  d -2       
-    42      0.547388  3 O  d -2              31     -0.422752  2 O  d  1       
-    45      0.422752  3 O  d  1              25      0.252004  2 O  px         
-    39     -0.252004  3 O  px                70     -0.109021  5 C  d -2       
+    56      1.037070  4 C  d -2              28      0.547419  2 O  d -2       
+    42      0.547419  3 O  d -2              31     -0.422772  2 O  d  1       
+    45      0.422772  3 O  d  1              25      0.252099  2 O  px         
+    39     -0.252099  3 O  px                70     -0.108734  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.811803D+00  Symmetry=b2
-              MO Center= -1.5D-17,  9.9D-14,  5.3D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.812020D+00  Symmetry=b2
+              MO Center= -2.7D-17,  1.4D-13,  5.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.317504  2 O  s                 38     -2.317504  3 O  s          
-    54      2.141818  4 C  py                27      0.921715  2 O  pz         
-    41     -0.921715  3 O  pz                50      0.880537  4 C  py         
-    20     -0.841414  2 O  s                 34      0.841414  3 O  s          
-    26      0.830075  2 O  py                40      0.830075  3 O  py         
+    24      2.314114  2 O  s                 38     -2.314114  3 O  s          
+    54      2.139013  4 C  py                27      0.920860  2 O  pz         
+    41     -0.920860  3 O  pz                50      0.877537  4 C  py         
+    20     -0.841050  2 O  s                 34      0.841050  3 O  s          
+    26      0.828054  2 O  py                40      0.828054  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.940317D+00  Symmetry=a1
-              MO Center= -4.2D-18, -4.1D-13,  1.7D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.940837D+00  Symmetry=a1
+              MO Center= -3.9D-18, -4.5D-13,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.609231  4 C  s                 24      2.498997  2 O  s          
-    38      2.498997  3 O  s                 55      1.725735  4 C  pz         
-    26      1.441362  2 O  py                40     -1.441362  3 O  py         
-    48     -1.379877  4 C  s                 32     -0.720182  2 O  d  2       
-    46     -0.720182  3 O  d  2              20     -0.714038  2 O  s          
+    52     -2.610128  4 C  s                 24      2.499883  2 O  s          
+    38      2.499883  3 O  s                 55      1.726246  4 C  pz         
+    26      1.441676  2 O  py                40     -1.441676  3 O  py         
+    48     -1.380034  4 C  s                 32     -0.720180  2 O  d  2       
+    46     -0.720180  3 O  d  2              20     -0.714204  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.007014D+00  Symmetry=b2
-              MO Center=  5.3D-17,  2.5D-13,  5.0D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 3.006641D+00  Symmetry=b2
+              MO Center=  5.8D-17,  2.5D-13,  5.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.857864  2 O  s                 38     -1.857864  3 O  s          
-    54      1.497226  4 C  py                57     -1.169853  4 C  d -1       
-    50      1.113255  4 C  py                26      0.905239  2 O  py         
-    40      0.905239  3 O  py                32     -0.609440  2 O  d  2       
-    46      0.609440  3 O  d  2              68     -0.575432  5 C  py         
+    24      1.861846  2 O  s                 38     -1.861846  3 O  s          
+    54      1.499407  4 C  py                57     -1.168719  4 C  d -1       
+    50      1.116184  4 C  py                26      0.906961  2 O  py         
+    40      0.906961  3 O  py                32     -0.610313  2 O  d  2       
+    46      0.610313  3 O  d  2              68     -0.575206  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.115325D+00  Symmetry=a1
-              MO Center= -3.0D-17,  3.2D-14,  3.7D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.115805D+00  Symmetry=a1
+              MO Center= -3.0D-17,  4.1D-14,  3.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.054118  4 C  s                 58     -1.004493  4 C  d  0       
-    60     -0.911623  4 C  d  2              24     -0.763578  2 O  s          
-    38     -0.763578  3 O  s                 29     -0.740533  2 O  d -1       
-    43      0.740533  3 O  d -1              27     -0.623267  2 O  pz         
-    41     -0.623267  3 O  pz                48      0.589489  4 C  s          
+    52      1.056909  4 C  s                 58     -1.003950  4 C  d  0       
+    60     -0.912115  4 C  d  2              24     -0.764243  2 O  s          
+    38     -0.764243  3 O  s                 29     -0.740761  2 O  d -1       
+    43      0.740761  3 O  d -1              27     -0.623687  2 O  pz         
+    41     -0.623687  3 O  pz                48      0.590570  4 C  s          
 
 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.844458D+01  Symmetry=a1
-              MO Center= -1.4D-23, -6.8D-22, -2.0D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.844452D+01  Symmetry=a1
+              MO Center= -1.4D-23,  9.5D-22, -2.0D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997729  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909237D+01  Symmetry=b2
-              MO Center=  3.0D-18, -2.9D-11, -4.7D-03, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909195D+01  Symmetry=b2
+              MO Center= -2.2D-17,  7.4D-11, -4.5D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703723  2 O  s                 33     -0.703723  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909230D+01  Symmetry=a1
-              MO Center= -3.5D-21,  2.9D-11, -4.7D-03, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909188D+01  Symmetry=a1
+              MO Center= -8.3D-21, -7.4D-11, -4.5D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703687  2 O  s                 33      0.703687  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027689D+01  Symmetry=a1
-              MO Center=  7.6D-20, -2.9D-17,  6.0D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027654D+01  Symmetry=a1
+              MO Center=  1.8D-20, -2.6D-17,  6.0D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995120  4 C  s                 48      0.036739  4 C  s          
+    47      0.995121  4 C  s                 48      0.036734  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.018194D+01  Symmetry=a1
-              MO Center=  4.5D-21,  2.9D-18,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.018159D+01  Symmetry=a1
+              MO Center=  9.1D-21, -3.8D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.995202  5 C  s                 62      0.033903  5 C  s          
+    61      0.995203  5 C  s                 62      0.033901  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.182090D+00  Symmetry=a1
-              MO Center= -1.3D-17,  1.7D-18, -2.0D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.182028D+00  Symmetry=a1
+              MO Center=  4.2D-18,  2.4D-18, -2.0D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.026775  1 Na s                  1     -0.246126  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.114830D+00  Symmetry=b1
-              MO Center=  2.5D-14,  4.0D-17, -2.0D+00, r^2= 2.4D-01
+ Vector    7  Occ=1.000000D+00  E=-1.114764D+00  Symmetry=a1
+              MO Center=  5.1D-14, -1.1D-15, -2.0D+00, r^2= 3.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.996044  1 Na px         
+     5      0.984230  1 Na pz                24      0.039961  2 O  s          
+    38      0.039961  3 O  s                 20      0.034911  2 O  s          
+    34      0.034911  3 O  s                 48      0.028303  4 C  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.114807D+00  Symmetry=a1
-              MO Center= -2.5D-14, -7.1D-17, -2.0D+00, r^2= 3.3D-01
+ Vector    8  Occ=1.000000D+00  E=-1.114752D+00  Symmetry=b1
+              MO Center= -5.1D-14, -1.2D-17, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.984123  1 Na pz                24      0.040115  2 O  s          
-    38      0.040115  3 O  s                 20      0.035110  2 O  s          
-    34      0.035110  3 O  s                 48      0.028480  4 C  s          
+     3      0.996047  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.113915D+00  Symmetry=b2
-              MO Center=  3.4D-17,  3.9D-16, -2.0D+00, r^2= 2.4D-01
+ Vector    9  Occ=1.000000D+00  E=-1.113830D+00  Symmetry=b2
+              MO Center=  3.4D-17,  1.1D-15, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.995040  1 Na py         
+     4      0.995047  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.020982D+00  Symmetry=a1
-              MO Center=  6.1D-17,  4.1D-15,  1.5D-01, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.020543D+00  Symmetry=a1
+              MO Center=  1.4D-17,  1.3D-14,  1.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.278515  2 O  s                 34      0.278515  3 O  s          
-    24      0.272373  2 O  s                 38      0.272373  3 O  s          
-    48      0.259040  4 C  s                  5     -0.150955  1 Na pz         
-    47     -0.134561  4 C  s                 19     -0.129150  2 O  s          
-    33     -0.129150  3 O  s                 22      0.099442  2 O  py         
+    20      0.278590  2 O  s                 34      0.278590  3 O  s          
+    24      0.272646  2 O  s                 38      0.272646  3 O  s          
+    48      0.259117  4 C  s                  5     -0.150252  1 Na pz         
+    47     -0.134520  4 C  s                 19     -0.129197  2 O  s          
+    33     -0.129197  3 O  s                 22      0.099448  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.287432D-01  Symmetry=b2
-              MO Center= -5.5D-31, -4.3D-15,  1.5D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.283378D-01  Symmetry=b2
+              MO Center=  4.8D-17, -1.4D-14,  1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.335694  2 O  s                 38     -0.335694  3 O  s          
-    20      0.329859  2 O  s                 34     -0.329859  3 O  s          
-    50     -0.258675  4 C  py                19     -0.151422  2 O  s          
-    33      0.151422  3 O  s                 22      0.076583  2 O  py         
-    36      0.076583  3 O  py                23      0.051803  2 O  pz         
+    24      0.335725  2 O  s                 38     -0.335725  3 O  s          
+    20      0.329887  2 O  s                 34     -0.329887  3 O  s          
+    50     -0.258689  4 C  py                19     -0.151435  2 O  s          
+    33      0.151435  3 O  s                 22      0.076556  2 O  py         
+    36      0.076556  3 O  py                23      0.051747  2 O  pz         
 
- Vector   12  Occ=1.000000D+00  E=-6.842401D-01  Symmetry=a1
-              MO Center= -2.6D-17, -3.4D-16,  1.7D+00, r^2= 1.4D+00
+ Vector   12  Occ=1.000000D+00  E=-6.836980D-01  Symmetry=a1
+              MO Center=  1.2D-16,  6.4D-16,  1.7D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.356090  5 C  s                 66      0.309546  5 C  s          
-    51      0.230048  4 C  pz                61     -0.182363  5 C  s          
-    48      0.141531  4 C  s                 75      0.125861  6 H  s          
-    77      0.125861  7 H  s                 24     -0.119749  2 O  s          
-    38     -0.119749  3 O  s                 52      0.105700  4 C  s          
+    62      0.356274  5 C  s                 66      0.309451  5 C  s          
+    51      0.229651  4 C  pz                61     -0.182403  5 C  s          
+    48      0.141393  4 C  s                 75      0.126104  6 H  s          
+    77      0.126104  7 H  s                 24     -0.119426  2 O  s          
+    38     -0.119426  3 O  s                 52      0.105720  4 C  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.042753D-01  Symmetry=a1
-              MO Center= -6.0D-17,  1.3D-15,  1.3D+00, r^2= 2.8D+00
+ Vector   13  Occ=1.000000D+00  E=-5.038795D-01  Symmetry=a1
+              MO Center= -3.7D-17, -1.3D-15,  1.2D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65     -0.295586  5 C  pz                48      0.269211  4 C  s          
-    52      0.228625  4 C  s                 24     -0.222849  2 O  s          
-    38     -0.222849  3 O  s                 75     -0.144607  6 H  s          
-    77     -0.144607  7 H  s                 20     -0.143101  2 O  s          
-    34     -0.143101  3 O  s                 22      0.140802  2 O  py         
+    65     -0.295038  5 C  pz                48      0.269660  4 C  s          
+    52      0.227081  4 C  s                 24     -0.223037  2 O  s          
+    38     -0.223037  3 O  s                 75     -0.144224  6 H  s          
+    77     -0.144224  7 H  s                 20     -0.143243  2 O  s          
+    34     -0.143243  3 O  s                 22      0.141211  2 O  py         
 
- Vector   14  Occ=1.000000D+00  E=-4.380580D-01  Symmetry=b2
-              MO Center=  4.8D-16,  2.8D-14,  1.3D+00, r^2= 2.8D+00
+ Vector   14  Occ=1.000000D+00  E=-4.378342D-01  Symmetry=b2
+              MO Center=  4.1D-16, -3.5D-14,  1.3D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.349472  5 C  py                50      0.231427  4 C  py         
-    75     -0.180122  6 H  s                 77      0.180122  7 H  s          
-    23     -0.176358  2 O  pz                24      0.175530  2 O  s          
-    37      0.176358  3 O  pz                38     -0.175530  3 O  s          
-    68      0.149081  5 C  py                22     -0.134146  2 O  py         
+    64      0.349894  5 C  py                50      0.230942  4 C  py         
+    75     -0.180528  6 H  s                 77      0.180528  7 H  s          
+    23     -0.176036  2 O  pz                37      0.176036  3 O  pz         
+    24      0.174849  2 O  s                 38     -0.174849  3 O  s          
+    68      0.148693  5 C  py                22     -0.133884  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.317434D-01  Symmetry=a1
-              MO Center=  2.6D-17, -2.8D-14,  5.7D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.313159D-01  Symmetry=a1
+              MO Center= -1.1D-15,  3.2D-14,  5.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.348075  4 C  pz                22     -0.299653  2 O  py         
-    36      0.299653  3 O  py                65     -0.234319  5 C  pz         
-    24      0.202143  2 O  s                 38      0.202143  3 O  s          
-    26     -0.175299  2 O  py                40      0.175299  3 O  py         
-    69     -0.126305  5 C  pz                20      0.109953  2 O  s          
+    51      0.348361  4 C  pz                22     -0.299490  2 O  py         
+    36      0.299490  3 O  py                65     -0.234658  5 C  pz         
+    24      0.201589  2 O  s                 38      0.201589  3 O  s          
+    26     -0.175345  2 O  py                40      0.175345  3 O  py         
+    69     -0.127089  5 C  pz                20      0.109645  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-3.922791D-01  Symmetry=b1
-              MO Center=  1.4D-16, -3.1D-16,  3.1D-01, r^2= 1.6D+00
+ Vector   16  Occ=1.000000D+00  E=-3.916458D-01  Symmetry=b1
+              MO Center=  1.1D-15,  8.4D-15,  3.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.383109  4 C  px                21      0.309565  2 O  px         
-    35      0.309565  3 O  px                53      0.208446  4 C  px         
-    25      0.193641  2 O  px                39      0.193641  3 O  px         
-    63      0.090718  5 C  px                67      0.050352  5 C  px         
+    49      0.382984  4 C  px                21      0.309932  2 O  px         
+    35      0.309932  3 O  px                53      0.207151  4 C  px         
+    25      0.194257  2 O  px                39      0.194257  3 O  px         
+    63      0.090481  5 C  px                67      0.050442  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.838490D-01  Symmetry=b2
-              MO Center= -6.4D-30, -2.0D-17,  9.4D-01, r^2= 3.2D+00
+ Vector   17  Occ=1.000000D+00  E=-3.837140D-01  Symmetry=b2
+              MO Center= -4.4D-16,  5.8D-15,  9.4D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.285838  4 C  py                64     -0.280387  5 C  py         
-    22     -0.246823  2 O  py                36     -0.246823  3 O  py         
-    23     -0.182106  2 O  pz                37      0.182106  3 O  pz         
-    75      0.171805  6 H  s                 76      0.171921  6 H  s          
-    77     -0.171805  7 H  s                 78     -0.171921  7 H  s          
+    50      0.286133  4 C  py                64     -0.279919  5 C  py         
+    22     -0.246849  2 O  py                36     -0.246849  3 O  py         
+    23     -0.182499  2 O  pz                37      0.182499  3 O  pz         
+    75      0.171618  6 H  s                 76      0.172043  6 H  s          
+    77     -0.171618  7 H  s                 78     -0.172043  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.603594D-01  Symmetry=a1
-              MO Center= -1.2D-16, -6.6D-16,  2.1D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.599544D-01  Symmetry=a1
+              MO Center= -3.2D-16,  2.1D-14,  2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.403669  2 O  pz                37      0.403669  3 O  pz         
-    27      0.281679  2 O  pz                41      0.281679  3 O  pz         
-    65      0.234052  5 C  pz                66     -0.220895  5 C  s          
-     6     -0.187555  1 Na s                 51     -0.145359  4 C  pz         
-     9     -0.102627  1 Na pz                69      0.099254  5 C  pz         
+    23      0.403491  2 O  pz                37      0.403491  3 O  pz         
+    27      0.281587  2 O  pz                41      0.281587  3 O  pz         
+    65      0.234216  5 C  pz                66     -0.221060  5 C  s          
+     6     -0.187787  1 Na s                 51     -0.145335  4 C  pz         
+     9     -0.102732  1 Na pz                69      0.100103  5 C  pz         
 
- Vector   19  Occ=1.000000D+00  E=-2.469326D-01  Symmetry=a2
-              MO Center=  2.9D-15,  1.9D-16,  7.4D-03, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.466298D-01  Symmetry=a2
+              MO Center=  7.2D-17, -7.5D-15,  7.5D-03, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.451733  2 O  px                35     -0.451733  3 O  px         
-    25      0.361799  2 O  px                39     -0.361799  3 O  px         
-    56     -0.042363  4 C  d -2       
+    21      0.451715  2 O  px                35     -0.451715  3 O  px         
+    25      0.361830  2 O  px                39     -0.361830  3 O  px         
+    56     -0.042328  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.396168D-01  Symmetry=b2
-              MO Center= -3.9D-15, -4.9D-16,  9.4D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.392004D-01  Symmetry=b2
+              MO Center= -3.2D-16, -2.4D-14,  9.3D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.335082  2 O  pz                37      0.335082  3 O  pz         
-    22      0.320882  2 O  py                36      0.320882  3 O  py         
-    26      0.259666  2 O  py                40      0.259666  3 O  py         
-    27     -0.228123  2 O  pz                41      0.228123  3 O  pz         
-    54      0.148809  4 C  py                64     -0.073443  5 C  py         
+    23     -0.335042  2 O  pz                37      0.335042  3 O  pz         
+    22      0.320988  2 O  py                36      0.320988  3 O  py         
+    26      0.259674  2 O  py                40      0.259674  3 O  py         
+    27     -0.228107  2 O  pz                41      0.228107  3 O  pz         
+    54      0.148603  4 C  py                 8     -0.072851  1 Na py         
 
- Vector   21  Occ=0.000000D+00  E=-9.067277D-02  Symmetry=b1
-              MO Center= -6.2D-15, -1.8D-15,  1.5D+00, r^2= 2.1D+00
+ Vector   21  Occ=0.000000D+00  E=-9.013354D-02  Symmetry=b1
+              MO Center= -1.6D-16, -2.3D-15,  1.5D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67      0.489623  5 C  px                63      0.451684  5 C  px         
-    21     -0.216478  2 O  px                35     -0.216478  3 O  px         
-    25     -0.185512  2 O  px                39     -0.185512  3 O  px         
-    49      0.160603  4 C  px                53      0.098240  4 C  px         
-     7     -0.080297  1 Na px                59     -0.035010  4 C  d  1       
+    67      0.490307  5 C  px                63      0.451982  5 C  px         
+    21     -0.215907  2 O  px                35     -0.215907  3 O  px         
+    25     -0.184936  2 O  px                39     -0.184936  3 O  px         
+    49      0.160786  4 C  px                53      0.097496  4 C  px         
+     7     -0.080143  1 Na px                59     -0.034942  4 C  d  1       
 
- Vector   22  Occ=0.000000D+00  E=-3.730652D-03  Symmetry=a1
-              MO Center=  8.2D-15,  7.6D-15, -2.3D+00, r^2= 9.0D+00
+ Vector   22  Occ=0.000000D+00  E=-3.751584D-03  Symmetry=a1
+              MO Center=  8.6D-15, -2.6D-15, -2.3D+00, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.146902  1 Na s                  2     -0.199538  1 Na s          
-    66     -0.179396  5 C  s                 24     -0.131690  2 O  s          
-    38     -0.131690  3 O  s                  9     -0.113146  1 Na pz         
-     6     -0.098860  1 Na s                 23      0.069765  2 O  pz         
-    37      0.069765  3 O  pz                20     -0.058779  2 O  s          
+    10      1.142506  1 Na s                  2     -0.199217  1 Na s          
+    66     -0.178339  5 C  s                 24     -0.129358  2 O  s          
+    38     -0.129358  3 O  s                  9     -0.112633  1 Na pz         
+     6     -0.095288  1 Na s                 23      0.069916  2 O  pz         
+    37      0.069916  3 O  pz                20     -0.058309  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.879239D-02  Symmetry=b1
-              MO Center= -3.0D-15,  4.4D-16, -2.0D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.891508D-02  Symmetry=b1
+              MO Center= -9.3D-15,  5.9D-16, -2.0D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.031890  1 Na px                49     -0.128468  4 C  px         
-    53     -0.124305  4 C  px                67      0.057804  5 C  px         
-     3     -0.057477  1 Na px                 7     -0.039442  1 Na px         
-    63      0.025580  5 C  px         
+    11      1.031858  1 Na px                49     -0.128196  4 C  px         
+    53     -0.125048  4 C  px                67      0.058014  5 C  px         
+     3     -0.057484  1 Na px                 7     -0.039390  1 Na px         
+    63      0.025688  5 C  px         
 
- Vector   24  Occ=0.000000D+00  E= 2.926474D-02  Symmetry=b2
-              MO Center=  2.0D-16, -7.8D-15, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.923080D-02  Symmetry=b2
+              MO Center=  1.9D-18,  2.9D-15, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.086859  1 Na py                24      0.113081  2 O  s          
-    38     -0.113081  3 O  s                  8     -0.090733  1 Na py         
-    50      0.053035  4 C  py                26     -0.050647  2 O  py         
-    40     -0.050647  3 O  py                 4     -0.048960  1 Na py         
-    20      0.047982  2 O  s                 22     -0.047873  2 O  py         
+    12      1.086811  1 Na py                24      0.112874  2 O  s          
+    38     -0.112874  3 O  s                  8     -0.090596  1 Na py         
+    50      0.053126  4 C  py                26     -0.050691  2 O  py         
+    40     -0.050691  3 O  py                 4     -0.048972  1 Na py         
+    20      0.048001  2 O  s                 22     -0.047917  2 O  py         
 
- Vector   25  Occ=0.000000D+00  E= 3.572521D-02  Symmetry=a1
-              MO Center= -1.3D-15, -3.4D-16, -1.7D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.594065D-02  Symmetry=a1
+              MO Center=  4.7D-16, -1.4D-16, -1.7D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.229436  1 Na pz                10      0.460843  1 Na s          
-     6     -0.361226  1 Na s                 66     -0.241342  5 C  s          
-     9     -0.233389  1 Na pz                24     -0.181125  2 O  s          
-    38     -0.181125  3 O  s                 55     -0.114256  4 C  pz         
-    52     -0.091346  4 C  s                 69     -0.086598  5 C  pz         
+    13      1.229551  1 Na pz                10      0.469323  1 Na s          
+     6     -0.360039  1 Na s                 66     -0.243195  5 C  s          
+     9     -0.232819  1 Na pz                24     -0.180791  2 O  s          
+    38     -0.180791  3 O  s                 55     -0.111808  4 C  pz         
+    52     -0.094460  4 C  s                 69     -0.085141  5 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 1.058344D-01  Symmetry=b1
-              MO Center=  6.1D-16,  1.4D-16,  7.7D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 1.063274D-01  Symmetry=b1
+              MO Center= -7.8D-16,  9.2D-16,  7.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.626429  4 C  px                49      0.559205  4 C  px         
-    67     -0.487682  5 C  px                25     -0.329498  2 O  px         
-    39     -0.329498  3 O  px                21     -0.276542  2 O  px         
-    35     -0.276542  3 O  px                63     -0.269068  5 C  px         
-    11      0.213990  1 Na px                 7     -0.138936  1 Na px         
+    53      0.625586  4 C  px                49      0.560046  4 C  px         
+    67     -0.486899  5 C  px                25     -0.329376  2 O  px         
+    39     -0.329376  3 O  px                21     -0.276394  2 O  px         
+    35     -0.276394  3 O  px                63     -0.268379  5 C  px         
+    11      0.214908  1 Na px                 7     -0.139988  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.327928D-01  Symmetry=a1
-              MO Center= -2.6D-16,  7.5D-15, -3.0D+00, r^2= 9.5D+00
+ Vector   27  Occ=0.000000D+00  E= 1.326715D-01  Symmetry=a1
+              MO Center=  3.4D-15,  4.4D-15, -3.0D+00, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.982753  1 Na s                 10     -1.709572  1 Na s          
-     9     -0.426070  1 Na pz                13      0.366244  1 Na pz         
-    66      0.112188  5 C  s                  5      0.076192  1 Na pz         
-    23      0.074639  2 O  pz                27      0.074610  2 O  pz         
-    37      0.074639  3 O  pz                41      0.074610  3 O  pz         
+     6      1.980694  1 Na s                 10     -1.709544  1 Na s          
+     9     -0.430624  1 Na pz                13      0.367511  1 Na pz         
+    66      0.110129  5 C  s                  5      0.076863  1 Na pz         
+    23      0.074161  2 O  pz                27      0.073879  2 O  pz         
+    37      0.074161  3 O  pz                41      0.073879  3 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.619240D-01  Symmetry=a1
-              MO Center= -3.0D-16, -2.7D-14,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.621482D-01  Symmetry=a1
+              MO Center= -1.9D-16,  7.9D-15,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.742210  5 C  s                 76     -1.439639  6 H  s          
-    78     -1.439639  7 H  s                 69      0.823068  5 C  pz         
-    10      0.314427  1 Na s                 65      0.260144  5 C  pz         
-    13      0.211199  1 Na pz                62      0.174581  5 C  s          
-     9      0.147974  1 Na pz                 6     -0.146620  1 Na s          
+    66      1.745483  5 C  s                 76     -1.438253  6 H  s          
+    78     -1.438253  7 H  s                 69      0.817374  5 C  pz         
+    10      0.311769  1 Na s                 65      0.260437  5 C  pz         
+    13      0.211292  1 Na pz                62      0.174428  5 C  s          
+     9      0.147678  1 Na pz                 6     -0.142986  1 Na s          
 
- Vector   29  Occ=0.000000D+00  E= 1.704424D-01  Symmetry=b2
-              MO Center= -1.3D-15,  1.5D-14,  5.9D-01, r^2= 1.0D+01
+ Vector   29  Occ=0.000000D+00  E= 1.706532D-01  Symmetry=b2
+              MO Center= -4.5D-20, -1.3D-14,  5.8D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.191354  6 H  s                 78     -1.191354  7 H  s          
-    68      1.090931  5 C  py                 8      0.936873  1 Na py         
-    12     -0.537173  1 Na py                64      0.311979  5 C  py         
-     4     -0.147132  1 Na py                54     -0.140285  4 C  py         
-    50      0.107809  4 C  py                24      0.080423  2 O  s          
+    76      1.190512  6 H  s                 78     -1.190512  7 H  s          
+    68      1.090894  5 C  py                 8      0.939533  1 Na py         
+    12     -0.538673  1 Na py                64      0.311194  5 C  py         
+     4     -0.147516  1 Na py                54     -0.140845  4 C  py         
+    50      0.107655  4 C  py                24      0.080206  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.777495D-01  Symmetry=b1
-              MO Center=  2.8D-15,  2.2D-16, -2.0D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.779133D-01  Symmetry=b1
+              MO Center= -3.1D-15,  2.3D-16, -2.0D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.381621  1 Na px                11     -0.861880  1 Na px         
-     3     -0.222618  1 Na px                25     -0.095743  2 O  px         
-    39     -0.095743  3 O  px                21     -0.091426  2 O  px         
-    35     -0.091426  3 O  px                53      0.055642  4 C  px         
-    63      0.041585  5 C  px                49      0.026271  4 C  px         
+     7      1.381474  1 Na px                11     -0.861775  1 Na px         
+     3     -0.222596  1 Na px                25     -0.095717  2 O  px         
+    39     -0.095717  3 O  px                21     -0.091471  2 O  px         
+    35     -0.091471  3 O  px                53      0.055923  4 C  px         
+    63      0.041263  5 C  px                49      0.026985  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.015459D-01  Symmetry=b2
-              MO Center= -1.0D-15,  7.3D-15, -1.6D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.017057D-01  Symmetry=b2
+              MO Center=  7.6D-18,  8.9D-18, -1.4D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76     -1.119720  6 H  s                 78      1.119720  7 H  s          
-     8      1.098708  1 Na py                68     -0.997493  5 C  py         
-    12     -0.658845  1 Na py                64     -0.297181  5 C  py         
-    54      0.175222  4 C  py                 4     -0.165557  1 Na py         
-    24      0.154118  2 O  s                 38     -0.154118  3 O  s          
+    76     -1.124801  6 H  s                 78      1.124801  7 H  s          
+     8      1.096301  1 Na py                68     -1.003069  5 C  py         
+    12     -0.657815  1 Na py                64     -0.297956  5 C  py         
+    54      0.178449  4 C  py                 4     -0.165205  1 Na py         
+    24      0.155690  2 O  s                 38     -0.155690  3 O  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.369960D-01  Symmetry=a1
-              MO Center= -9.8D-16, -8.3D-15, -1.2D+00, r^2= 8.0D+00
+ Vector   32  Occ=0.000000D+00  E= 2.369286D-01  Symmetry=a1
+              MO Center=  8.0D-16, -5.7D-15, -1.2D+00, r^2= 8.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.531799  1 Na pz                66     -1.149335  5 C  s          
-    52      1.032234  4 C  s                  6      0.932757  1 Na s          
-    13     -0.771219  1 Na pz                55      0.727189  4 C  pz         
-    69      0.673150  5 C  pz                10     -0.540053  1 Na s          
-    24     -0.324450  2 O  s                 38     -0.324450  3 O  s          
+     9      1.530372  1 Na pz                66     -1.148603  5 C  s          
+    52      1.025398  4 C  s                  6      0.938471  1 Na s          
+    13     -0.770737  1 Na pz                55      0.729530  4 C  pz         
+    69      0.672833  5 C  pz                10     -0.543932  1 Na s          
+    24     -0.321377  2 O  s                 38     -0.321377  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.886898D-01  Symmetry=a1
-              MO Center= -1.1D-16,  9.9D-16,  1.2D+00, r^2= 4.5D+00
+ Vector   33  Occ=0.000000D+00  E= 2.885975D-01  Symmetry=a1
+              MO Center= -4.1D-16,  1.6D-15,  1.2D+00, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.152958  4 C  s                 69      2.006743  5 C  pz         
-    66     -1.721091  5 C  s                 55      1.194609  4 C  pz         
-     9     -0.526121  1 Na pz                27     -0.355374  2 O  pz         
-    41     -0.355374  3 O  pz                24     -0.314338  2 O  s          
-    38     -0.314338  3 O  s                 76     -0.305620  6 H  s          
+    52      3.142010  4 C  s                 69      2.009209  5 C  pz         
+    66     -1.720859  5 C  s                 55      1.201496  4 C  pz         
+     9     -0.522163  1 Na pz                27     -0.354777  2 O  pz         
+    41     -0.354777  3 O  pz                24     -0.310123  2 O  s          
+    38     -0.310123  3 O  s                 76     -0.305002  6 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 3.723010D-01  Symmetry=a1
-              MO Center= -7.1D-16, -1.2D-13, -2.8D-02, r^2= 3.8D+00
+ Vector   34  Occ=0.000000D+00  E= 3.728613D-01  Symmetry=a1
+              MO Center=  1.6D-16, -1.6D-13, -3.3D-02, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.995187  4 C  pz                52     -1.318475  4 C  s          
-    66     -1.106982  5 C  s                 69      1.067159  5 C  pz         
-    24      1.025692  2 O  s                 38      1.025692  3 O  s          
-    26      0.758956  2 O  py                40     -0.758956  3 O  py         
-    51      0.419828  4 C  pz                10      0.297635  1 Na s          
+    55      1.986880  4 C  pz                52     -1.330469  4 C  s          
+    66     -1.095582  5 C  s                 69      1.056676  5 C  pz         
+    24      1.026658  2 O  s                 38      1.026658  3 O  s          
+    26      0.759138  2 O  py                40     -0.759138  3 O  py         
+    51      0.417888  4 C  pz                10      0.296792  1 Na s          
 
- Vector   35  Occ=0.000000D+00  E= 3.837728D-01  Symmetry=b2
-              MO Center=  1.5D-16,  1.3D-13,  6.2D-01, r^2= 4.8D+00
+ Vector   35  Occ=0.000000D+00  E= 3.842247D-01  Symmetry=b2
+              MO Center= -7.5D-17,  1.7D-13,  6.1D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.603535  4 C  py                24      1.563063  2 O  s          
-    38     -1.563063  3 O  s                 68     -1.024267  5 C  py         
-    76     -0.803365  6 H  s                 78      0.803365  7 H  s          
-    26      0.496262  2 O  py                40      0.496262  3 O  py         
-    27      0.466789  2 O  pz                41     -0.466789  3 O  pz         
+    54      2.599307  4 C  py                24      1.561737  2 O  s          
+    38     -1.561737  3 O  s                 68     -1.022030  5 C  py         
+    76     -0.800526  6 H  s                 78      0.800526  7 H  s          
+    26      0.496219  2 O  py                40      0.496219  3 O  py         
+    27      0.466025  2 O  pz                41     -0.466025  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.135658D-01  Symmetry=a2
-              MO Center=  2.4D-15,  1.5D-15, -2.0D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.136731D-01  Symmetry=a2
+              MO Center= -1.4D-16,  1.1D-15, -2.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.997432  1 Na d -2              21      0.094208  2 O  px         
-    35     -0.094208  3 O  px         
+    14      0.997407  1 Na d -2              21      0.094259  2 O  px         
+    35     -0.094259  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.178425D-01  Symmetry=b1
-              MO Center=  6.4D-16,  2.4D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.179258D-01  Symmetry=b1
+              MO Center= -2.4D-15,  2.6D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.961176  1 Na d  1              53     -0.258182  4 C  px         
-    49      0.224834  4 C  px                21      0.139037  2 O  px         
-    35      0.139037  3 O  px                25      0.102534  2 O  px         
-    39      0.102534  3 O  px                67      0.057867  5 C  px         
-    31     -0.028936  2 O  d  1              45     -0.028936  3 O  d  1       
+    17      0.961782  1 Na d  1              53     -0.255662  4 C  px         
+    49      0.222898  4 C  px                21      0.139202  2 O  px         
+    35      0.139202  3 O  px                25      0.102252  2 O  px         
+    39      0.102252  3 O  px                67      0.057705  5 C  px         
+    31     -0.028921  2 O  d  1              45     -0.028921  3 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.202981D-01  Symmetry=a1
-              MO Center= -6.3D-18, -9.3D-15, -1.6D+00, r^2= 4.2D+00
+ Vector   38  Occ=0.000000D+00  E= 4.205127D-01  Symmetry=a1
+              MO Center=  2.8D-15, -7.6D-15, -1.6D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.920986  1 Na d  2              55      0.771013  4 C  pz         
-    69      0.712534  5 C  pz                66     -0.577379  5 C  s          
-    24      0.337084  2 O  s                 38      0.337084  3 O  s          
-    51      0.261725  4 C  pz                26      0.252088  2 O  py         
-    40     -0.252088  3 O  py                16      0.242057  1 Na d  0       
+    18      0.920722  1 Na d  2              55      0.772639  4 C  pz         
+    69      0.711081  5 C  pz                66     -0.575026  5 C  s          
+    24      0.339254  2 O  s                 38      0.339254  3 O  s          
+    51      0.261931  4 C  pz                26      0.253961  2 O  py         
+    40     -0.253961  3 O  py                16      0.240987  1 Na d  0       
 
- Vector   39  Occ=0.000000D+00  E= 5.384450D-01  Symmetry=b2
-              MO Center= -2.8D-16, -2.0D-14, -1.5D+00, r^2= 4.3D+00
+ Vector   39  Occ=0.000000D+00  E= 5.383605D-01  Symmetry=b2
+              MO Center=  1.6D-16, -1.8D-14, -1.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.160435  1 Na d -1              54     -1.027785  4 C  py         
-     8      0.413587  1 Na py                27     -0.409004  2 O  pz         
-    41      0.409004  3 O  pz                24     -0.267061  2 O  s          
-    38      0.267061  3 O  s                 23     -0.246302  2 O  pz         
-    37      0.246302  3 O  pz                76      0.239770  6 H  s          
+    15      1.159689  1 Na d -1              54     -1.033430  4 C  py         
+     8      0.413225  1 Na py                27     -0.410028  2 O  pz         
+    41      0.410028  3 O  pz                24     -0.270654  2 O  s          
+    38      0.270654  3 O  s                 23     -0.246686  2 O  pz         
+    37      0.246686  3 O  pz                76      0.240890  6 H  s          
 
- Vector   40  Occ=0.000000D+00  E= 5.628256D-01  Symmetry=a1
-              MO Center= -8.6D-17,  3.3D-14, -1.2D+00, r^2= 4.1D+00
+ Vector   40  Occ=0.000000D+00  E= 5.627287D-01  Symmetry=a1
+              MO Center= -1.7D-16,  3.1D-14, -1.2D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.108826  1 Na d  0               9      0.960997  1 Na pz         
-     6      0.730574  1 Na s                 69      0.697194  5 C  pz         
-    55      0.527910  4 C  pz                48     -0.411183  4 C  s          
-    18     -0.363166  1 Na d  2              27      0.301841  2 O  pz         
-    41      0.301841  3 O  pz                66     -0.288927  5 C  s          
+    16      1.109052  1 Na d  0               9      0.964374  1 Na pz         
+     6      0.731904  1 Na s                 69      0.701400  5 C  pz         
+    55      0.533336  4 C  pz                48     -0.410265  4 C  s          
+    18     -0.362870  1 Na d  2              27      0.301960  2 O  pz         
+    41      0.301960  3 O  pz                66     -0.288665  5 C  s          
 
- Vector   41  Occ=0.000000D+00  E= 5.899967D-01  Symmetry=b1
-              MO Center= -1.6D-16, -1.7D-17,  1.4D+00, r^2= 2.8D+00
+ Vector   41  Occ=0.000000D+00  E= 5.909348D-01  Symmetry=b1
+              MO Center= -3.7D-17,  5.1D-17,  1.5D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.884453  5 C  px                53     -0.691811  4 C  px         
-    67     -0.693652  5 C  px                49      0.576004  4 C  px         
-    17     -0.201063  1 Na d  1              11      0.145057  1 Na px         
-    25      0.064604  2 O  px                39      0.064604  3 O  px         
-    21      0.062865  2 O  px                35      0.062865  3 O  px         
+    63      0.888344  5 C  px                67     -0.700308  5 C  px         
+    53     -0.682789  4 C  px                49      0.571292  4 C  px         
+    17     -0.197770  1 Na d  1              11      0.144522  1 Na px         
+    21      0.063207  2 O  px                25      0.063112  2 O  px         
+    35      0.063207  3 O  px                39      0.063112  3 O  px         
 
- Vector   42  Occ=0.000000D+00  E= 5.994893D-01  Symmetry=a1
-              MO Center= -3.9D-16,  6.8D-15,  1.8D+00, r^2= 2.4D+00
+ Vector   42  Occ=0.000000D+00  E= 5.990882D-01  Symmetry=a1
+              MO Center= -7.7D-17,  5.5D-15,  1.8D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.489079  5 C  pz                52      0.972531  4 C  s          
-    65     -0.854120  5 C  pz                55      0.636949  4 C  pz         
-    51     -0.587002  4 C  pz                75     -0.296787  6 H  s          
-    77     -0.296787  7 H  s                 66     -0.194671  5 C  s          
-    76     -0.176824  6 H  s                 78     -0.176824  7 H  s          
+    69      1.479976  5 C  pz                52      0.974589  4 C  s          
+    65     -0.852496  5 C  pz                55      0.630460  4 C  pz         
+    51     -0.589303  4 C  pz                75     -0.297586  6 H  s          
+    77     -0.297586  7 H  s                 66     -0.186314  5 C  s          
+    76     -0.174742  6 H  s                 78     -0.174742  7 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.416567D-01  Symmetry=b2
-              MO Center= -2.1D-16,  1.6D-14,  6.2D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.424235D-01  Symmetry=b2
+              MO Center= -1.7D-16,  1.5D-14,  6.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.217610  4 C  py                50     -1.046751  4 C  py         
-    24      0.443007  2 O  s                 38     -0.443007  3 O  s          
-    22     -0.252844  2 O  py                36     -0.252844  3 O  py         
-    68      0.231787  5 C  py                76      0.208858  6 H  s          
-    78     -0.208858  7 H  s                 57     -0.132785  4 C  d -1       
+    54      1.222113  4 C  py                50     -1.046788  4 C  py         
+    24      0.445038  2 O  s                 38     -0.445038  3 O  s          
+    22     -0.252821  2 O  py                36     -0.252821  3 O  py         
+    68      0.227646  5 C  py                76      0.206827  6 H  s          
+    78     -0.206827  7 H  s                 57     -0.132747  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.774017D-01  Symmetry=b1
-              MO Center=  5.7D-16, -4.7D-16,  1.2D+00, r^2= 3.4D+00
+ Vector   44  Occ=0.000000D+00  E= 6.781143D-01  Symmetry=b1
+              MO Center= -1.9D-16, -4.6D-16,  1.2D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.527879  4 C  px                67     -1.120325  5 C  px         
-    49     -0.790341  4 C  px                63      0.650251  5 C  px         
-    17      0.332829  1 Na d  1              25     -0.199155  2 O  px         
-    39     -0.199155  3 O  px                 7     -0.173221  1 Na px         
-    59     -0.045466  4 C  d  1              28     -0.043168  2 O  d -2       
+    53      1.531587  4 C  px                67     -1.115657  5 C  px         
+    49     -0.793644  4 C  px                63      0.645102  5 C  px         
+    17      0.332955  1 Na d  1              25     -0.199295  2 O  px         
+    39     -0.199295  3 O  px                 7     -0.173282  1 Na px         
+    59     -0.045345  4 C  d  1              28     -0.043318  2 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 6.999686D-01  Symmetry=a1
-              MO Center=  2.6D-16, -2.5D-14,  1.3D+00, r^2= 3.3D+00
+ Vector   45  Occ=0.000000D+00  E= 7.006746D-01  Symmetry=a1
+              MO Center=  7.9D-17, -2.2D-14,  1.3D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.552921  4 C  s                 48     -1.020581  4 C  s          
-    62     -0.844881  5 C  s                 66      0.837194  5 C  s          
-    75     -0.436306  6 H  s                 77     -0.436306  7 H  s          
-    16     -0.280992  1 Na d  0              65      0.277916  5 C  pz         
-    10     -0.274907  1 Na s                 55      0.268281  4 C  pz         
+    52      1.537509  4 C  s                 48     -1.018938  4 C  s          
+    62     -0.845111  5 C  s                 66      0.848757  5 C  s          
+    75     -0.436138  6 H  s                 77     -0.436138  7 H  s          
+    16     -0.281770  1 Na d  0              65      0.282041  5 C  pz         
+    10     -0.274411  1 Na s                 55      0.252097  4 C  pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.402139D-01  Symmetry=b2
-              MO Center= -3.4D-17,  5.3D-15,  2.0D+00, r^2= 3.0D+00
+ Vector   46  Occ=0.000000D+00  E= 8.408002D-01  Symmetry=b2
+              MO Center= -5.2D-18,  3.4D-15,  2.0D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.580172  5 C  py                54     -2.541593  4 C  py         
-    76      1.962330  6 H  s                 78     -1.962330  7 H  s          
-    64     -1.157456  5 C  py                24     -1.122911  2 O  s          
-    38      1.122911  3 O  s                 27     -0.405855  2 O  pz         
-    41      0.405855  3 O  pz                26     -0.335098  2 O  py         
+    68      3.579122  5 C  py                54     -2.533593  4 C  py         
+    76      1.962995  6 H  s                 78     -1.962995  7 H  s          
+    64     -1.158210  5 C  py                24     -1.119859  2 O  s          
+    38      1.119859  3 O  s                 27     -0.405157  2 O  pz         
+    41      0.405157  3 O  pz                26     -0.335479  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 8.979533D-01  Symmetry=a1
-              MO Center= -3.3D-17,  4.1D-15,  4.6D-01, r^2= 4.3D+00
+ Vector   47  Occ=0.000000D+00  E= 8.984257D-01  Symmetry=a1
+              MO Center=  1.6D-17,  8.8D-14,  4.7D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.561996  4 C  s                 55     -2.383322  4 C  pz         
-     9     -1.254527  1 Na pz                48     -1.158378  4 C  s          
-    24     -1.149816  2 O  s                 38     -1.149816  3 O  s          
-     6     -1.029418  1 Na s                 16     -0.820180  1 Na d  0       
-    66      0.742882  5 C  s                 26     -0.575968  2 O  py         
+    52      3.559946  4 C  s                 55     -2.371400  4 C  pz         
+     9     -1.249853  1 Na pz                48     -1.158466  4 C  s          
+    24     -1.147369  2 O  s                 38     -1.147369  3 O  s          
+     6     -1.024951  1 Na s                 16     -0.816557  1 Na d  0       
+    66      0.747118  5 C  s                 26     -0.573750  2 O  py         
 
- Vector   48  Occ=0.000000D+00  E= 9.398976D-01  Symmetry=b2
-              MO Center=  5.9D-16, -6.3D-13,  7.3D-01, r^2= 5.0D+00
+ Vector   48  Occ=0.000000D+00  E= 9.403455D-01  Symmetry=b2
+              MO Center= -1.3D-16, -7.1D-13,  7.3D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.800917  4 C  py                26      0.915836  2 O  py         
-    40      0.915836  3 O  py                24      0.821108  2 O  s          
-    38     -0.821108  3 O  s                 68     -0.706394  5 C  py         
-    75     -0.542024  6 H  s                 77      0.542024  7 H  s          
-    27      0.503467  2 O  pz                41     -0.503467  3 O  pz         
+    54      1.793505  4 C  py                26      0.916916  2 O  py         
+    40      0.916916  3 O  py                24      0.818088  2 O  s          
+    38     -0.818088  3 O  s                 68     -0.701862  5 C  py         
+    75     -0.540618  6 H  s                 77      0.540618  7 H  s          
+    27      0.503076  2 O  pz                41     -0.503076  3 O  pz         
 
- Vector   49  Occ=0.000000D+00  E= 9.465234D-01  Symmetry=a1
-              MO Center= -2.2D-16,  7.0D-13,  1.3D+00, r^2= 4.9D+00
+ Vector   49  Occ=0.000000D+00  E= 9.467797D-01  Symmetry=a1
+              MO Center=  7.9D-19,  6.1D-13,  1.3D+00, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.183657  4 C  pz                69      1.619924  5 C  pz         
-    76     -1.027294  6 H  s                 78     -1.027294  7 H  s          
-     9      0.940774  1 Na pz                62     -0.873589  5 C  s          
-     6      0.864522  1 Na s                 52      0.671384  4 C  s          
-    16      0.656751  1 Na d  0              51     -0.600699  4 C  pz         
+    55      3.189052  4 C  pz                69      1.615525  5 C  pz         
+    76     -1.026652  6 H  s                 78     -1.026652  7 H  s          
+     9      0.943243  1 Na pz                62     -0.876976  5 C  s          
+     6      0.865649  1 Na s                 16      0.658104  1 Na d  0       
+    52      0.654971  4 C  s                 51     -0.601479  4 C  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.613516D-01  Symmetry=a1
-              MO Center= -9.1D-16, -4.2D-14,  3.2D-01, r^2= 4.5D+00
+ Vector   50  Occ=0.000000D+00  E= 9.615684D-01  Symmetry=a1
+              MO Center=  5.7D-17,  3.8D-14,  3.2D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.251413  4 C  s                 66     -1.820382  5 C  s          
-    26     -1.128316  2 O  py                40      1.128316  3 O  py         
-    62      0.861776  5 C  s                 24     -0.606160  2 O  s          
-    38     -0.606160  3 O  s                 22      0.567163  2 O  py         
-    36     -0.567163  3 O  py                76      0.540673  6 H  s          
+    52      2.259545  4 C  s                 66     -1.819311  5 C  s          
+    26     -1.129319  2 O  py                40      1.129319  3 O  py         
+    62      0.860214  5 C  s                 24     -0.607554  2 O  s          
+    38     -0.607554  3 O  s                 22      0.567710  2 O  py         
+    36     -0.567710  3 O  py                76      0.537662  6 H  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.912668D-01  Symmetry=a2
-              MO Center= -6.8D-16, -1.7D-14, -1.5D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.915439D-01  Symmetry=a2
+              MO Center= -6.8D-16, -9.2D-15, -1.5D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.801689  2 O  px                39     -0.801689  3 O  px         
-    21     -0.680225  2 O  px                35      0.680225  3 O  px         
-    14      0.213874  1 Na d -2              70     -0.045939  5 C  d -2       
-    28     -0.031939  2 O  d -2              42     -0.031939  3 O  d -2       
+    25      0.801745  2 O  px                39     -0.801745  3 O  px         
+    21     -0.680208  2 O  px                35      0.680208  3 O  px         
+    14      0.213897  1 Na d -2              70     -0.045820  5 C  d -2       
+    28     -0.032061  2 O  d -2              42     -0.032061  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.081910D+00  Symmetry=b2
-              MO Center=  6.4D-16,  2.0D-14,  8.9D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.082925D+00  Symmetry=b2
+              MO Center=  7.3D-16,  9.2D-14,  9.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.357592  4 C  py                68     -1.721264  5 C  py         
-    24      0.905062  2 O  s                 38     -0.905062  3 O  s          
-    75     -0.607652  6 H  s                 77      0.607652  7 H  s          
-    26     -0.476034  2 O  py                40     -0.476034  3 O  py         
-    22      0.409239  2 O  py                36      0.409239  3 O  py         
+    54      2.364389  4 C  py                68     -1.730429  5 C  py         
+    24      0.907683  2 O  s                 38     -0.907683  3 O  s          
+    75     -0.609098  6 H  s                 77      0.609098  7 H  s          
+    26     -0.473433  2 O  py                40     -0.473433  3 O  py         
+    22      0.408220  2 O  py                36      0.408220  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.106879D+00  Symmetry=a1
-              MO Center= -3.4D-18, -3.2D-14,  1.3D+00, r^2= 3.8D+00
+ Vector   53  Occ=0.000000D+00  E= 1.107384D+00  Symmetry=a1
+              MO Center=  5.7D-17, -1.2D-13,  1.3D+00, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.586943  5 C  s                 55     -4.753198  4 C  pz         
-    52     -3.379838  4 C  s                 69     -1.892136  5 C  pz         
-    62     -1.564211  5 C  s                 48      1.030818  4 C  s          
-     9     -0.802091  1 Na pz                 6     -0.742222  1 Na s          
-    76     -0.639220  6 H  s                 78     -0.639220  7 H  s          
+    66      6.580762  5 C  s                 55     -4.751579  4 C  pz         
+    52     -3.375214  4 C  s                 69     -1.894583  5 C  pz         
+    62     -1.564163  5 C  s                 48      1.032056  4 C  s          
+     9     -0.802710  1 Na pz                 6     -0.742833  1 Na s          
+    26     -0.635690  2 O  py                40      0.635690  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.117647D+00  Symmetry=b1
-              MO Center=  1.2D-15,  1.8D-14, -2.9D-02, r^2= 3.0D+00
+ Vector   54  Occ=0.000000D+00  E= 1.117863D+00  Symmetry=b1
+              MO Center= -5.4D-17,  1.1D-14, -2.9D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.060039  2 O  px                39      1.060039  3 O  px         
-    53     -0.829172  4 C  px                21     -0.664975  2 O  px         
-    35     -0.664975  3 O  px                17      0.259247  1 Na d  1       
-     7     -0.198631  1 Na px                67      0.144341  5 C  px         
-    49      0.111496  4 C  px                28     -0.062169  2 O  d -2       
+    25      1.060087  2 O  px                39      1.060087  3 O  px         
+    53     -0.829985  4 C  px                21     -0.664932  2 O  px         
+    35     -0.664932  3 O  px                17      0.259163  1 Na d  1       
+     7     -0.198648  1 Na px                67      0.144349  5 C  px         
+    49      0.112061  4 C  px                28     -0.062191  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.182370D+00  Symmetry=a1
-              MO Center= -2.3D-17, -9.6D-15,  1.8D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.182801D+00  Symmetry=a1
+              MO Center=  6.6D-18, -7.4D-15,  1.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.763946  4 C  s                 27     -1.248033  2 O  pz         
-    41     -1.248033  3 O  pz                 6     -0.906867  1 Na s          
-     9     -0.869267  1 Na pz                24     -0.692841  2 O  s          
-    38     -0.692841  3 O  s                 55     -0.610208  4 C  pz         
-    23      0.605609  2 O  pz                37      0.605609  3 O  pz         
+    52      1.773236  4 C  s                 27     -1.248800  2 O  pz         
+    41     -1.248800  3 O  pz                 6     -0.906016  1 Na s          
+     9     -0.868472  1 Na pz                24     -0.692008  2 O  s          
+    38     -0.692008  3 O  s                 23      0.605626  2 O  pz         
+    37      0.605626  3 O  pz                55     -0.599797  4 C  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.328598D+00  Symmetry=b2
-              MO Center= -5.7D-17,  2.9D-15, -1.1D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.328886D+00  Symmetry=b2
+              MO Center= -6.7D-17,  3.6D-15, -1.1D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.419939  2 O  pz                41     -1.419939  3 O  pz         
-    54      1.163539  4 C  py                 8     -0.704045  1 Na py         
-    15     -0.671524  1 Na d -1              23     -0.650612  2 O  pz         
-    37      0.650612  3 O  pz                68      0.601086  5 C  py         
-    24      0.437520  2 O  s                 38     -0.437520  3 O  s          
+    27      1.419003  2 O  pz                41     -1.419003  3 O  pz         
+    54      1.159938  4 C  py                 8     -0.703593  1 Na py         
+    15     -0.671143  1 Na d -1              23     -0.650667  2 O  pz         
+    37      0.650667  3 O  pz                68      0.603656  5 C  py         
+    24      0.435553  2 O  s                 38     -0.435553  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.397150D+00  Symmetry=b1
-              MO Center=  4.8D-17,  9.4D-14,  9.3D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.397750D+00  Symmetry=b1
+              MO Center=  3.4D-17,  9.2D-14,  9.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.625385  4 C  d  1              73     -0.500814  5 C  d  1       
-    53      0.247042  4 C  px                28      0.236225  2 O  d -2       
-    42     -0.236225  3 O  d -2              63      0.125086  5 C  px         
-    17      0.124435  1 Na d  1              49     -0.099427  4 C  px         
-    25     -0.098270  2 O  px                39     -0.098270  3 O  px         
+    59      0.625409  4 C  d  1              73     -0.500850  5 C  d  1       
+    53      0.247485  4 C  px                28      0.236339  2 O  d -2       
+    42     -0.236339  3 O  d -2              17      0.124369  1 Na d  1       
+    63      0.124626  5 C  px                49     -0.099923  4 C  px         
+    25     -0.098351  2 O  px                39     -0.098351  3 O  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.445970D+00  Symmetry=a2
-              MO Center=  6.0D-17, -3.1D-14,  3.6D-01, r^2= 1.5D+00
+ Vector   58  Occ=0.000000D+00  E= 1.446522D+00  Symmetry=a2
+              MO Center=  1.6D-16, -3.1D-14,  3.6D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.605404  4 C  d -2              28     -0.290237  2 O  d -2       
-    42     -0.290237  3 O  d -2              31      0.261476  2 O  d  1       
-    45     -0.261476  3 O  d  1              70      0.219677  5 C  d -2       
-    25      0.138232  2 O  px                39     -0.138232  3 O  px         
-    14      0.085389  1 Na d -2              21      0.054391  2 O  px         
+    56      0.605235  4 C  d -2              28     -0.290300  2 O  d -2       
+    42     -0.290300  3 O  d -2              31      0.261670  2 O  d  1       
+    45     -0.261670  3 O  d  1              70      0.219365  5 C  d -2       
+    25      0.137751  2 O  px                39     -0.137751  3 O  px         
+    14      0.085268  1 Na d -2              21      0.054704  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.710995D+00  Symmetry=a2
-              MO Center=  1.3D-16,  4.9D-15,  1.9D+00, r^2= 9.2D-01
+ Vector   59  Occ=0.000000D+00  E= 1.711320D+00  Symmetry=a2
+              MO Center=  1.9D-16,  4.6D-15,  1.9D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.968615  5 C  d -2              28      0.130264  2 O  d -2       
-    42      0.130264  3 O  d -2              31     -0.083484  2 O  d  1       
-    45      0.083484  3 O  d  1              56     -0.072708  4 C  d -2       
-    21     -0.052587  2 O  px                35      0.052587  3 O  px         
-    25      0.046417  2 O  px                39     -0.046417  3 O  px         
+    70      0.968724  5 C  d -2              28      0.129960  2 O  d -2       
+    42      0.129960  3 O  d -2              31     -0.083435  2 O  d  1       
+    45      0.083435  3 O  d  1              56     -0.072561  4 C  d -2       
+    21     -0.052525  2 O  px                35      0.052525  3 O  px         
+    25      0.046390  2 O  px                39     -0.046390  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.736280D+00  Symmetry=a1
-              MO Center=  1.2D-16, -5.9D-14, -2.3D-01, r^2= 2.8D+00
+ Vector   60  Occ=0.000000D+00  E= 1.736673D+00  Symmetry=a1
+              MO Center=  1.2D-16, -6.2D-15, -2.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.557284  2 O  s                 38      2.557284  3 O  s          
-    55      1.597015  4 C  pz                20     -1.156021  2 O  s          
-    34     -1.156021  3 O  s                 52     -1.087127  4 C  s          
-    26      0.943195  2 O  py                40     -0.943195  3 O  py         
-     9     -0.860443  1 Na pz                 6     -0.815913  1 Na s          
+    24      2.553406  2 O  s                 38      2.553406  3 O  s          
+    55      1.602200  4 C  pz                20     -1.153738  2 O  s          
+    34     -1.153738  3 O  s                 52     -1.076839  4 C  s          
+    26      0.942069  2 O  py                40     -0.942069  3 O  py         
+     9     -0.860240  1 Na pz                 6     -0.815399  1 Na s          
 
- Vector   61  Occ=0.000000D+00  E= 1.780686D+00  Symmetry=a1
-              MO Center= -1.6D-17,  8.3D-14,  6.5D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.780871D+00  Symmetry=a1
+              MO Center= -6.9D-18,  9.2D-14,  6.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.530358  4 C  s                 66     -1.383037  5 C  s          
-    55      1.113905  4 C  pz                24     -0.698789  2 O  s          
-    38     -0.698789  3 O  s                 48     -0.646608  4 C  s          
-    27     -0.471022  2 O  pz                41     -0.471022  3 O  pz         
-    58      0.444745  4 C  d  0              65      0.372295  5 C  pz         
+    52      2.537188  4 C  s                 66     -1.376106  5 C  s          
+    55      1.102433  4 C  pz                24     -0.715724  2 O  s          
+    38     -0.715724  3 O  s                 48     -0.644771  4 C  s          
+    27     -0.468840  2 O  pz                41     -0.468840  3 O  pz         
+    58      0.443510  4 C  d  0              20      0.373480  2 O  s          
 
- Vector   62  Occ=0.000000D+00  E= 1.834635D+00  Symmetry=b2
-              MO Center= -3.4D-17,  2.1D-13,  1.5D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.835206D+00  Symmetry=b2
+              MO Center=  6.4D-18,  2.1D-13,  1.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.555874  2 O  d  0              44     -0.555874  3 O  d  0       
-    57     -0.484956  4 C  d -1              68      0.455537  5 C  py         
-    24      0.409984  2 O  s                 38     -0.409984  3 O  s          
-    22      0.277604  2 O  py                36      0.277604  3 O  py         
-    15      0.264715  1 Na d -1               8      0.229828  1 Na py         
+    30      0.556330  2 O  d  0              44     -0.556330  3 O  d  0       
+    57     -0.484362  4 C  d -1              68      0.457800  5 C  py         
+    24      0.409017  2 O  s                 38     -0.409017  3 O  s          
+    22      0.277252  2 O  py                36      0.277252  3 O  py         
+    15      0.264491  1 Na d -1               8      0.229510  1 Na py         
 
- Vector   63  Occ=0.000000D+00  E= 1.861740D+00  Symmetry=a2
-              MO Center=  1.0D-15,  3.6D-12, -4.0D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.862115D+00  Symmetry=a2
+              MO Center=  1.0D-15,  3.5D-12, -4.0D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.547139  2 O  d  1              45     -0.547139  3 O  d  1       
-    28      0.452634  2 O  d -2              42      0.452634  3 O  d -2       
-    14      0.113564  1 Na d -2              25      0.079847  2 O  px         
-    39     -0.079847  3 O  px                21     -0.052614  2 O  px         
-    35      0.052614  3 O  px                70     -0.032153  5 C  d -2       
+    31      0.547074  2 O  d  1              45     -0.547074  3 O  d  1       
+    28      0.452714  2 O  d -2              42      0.452714  3 O  d -2       
+    14      0.113478  1 Na d -2              25      0.079827  2 O  px         
+    39     -0.079827  3 O  px                21     -0.052637  2 O  px         
+    35      0.052637  3 O  px                70     -0.031961  5 C  d -2       
 
- Vector   64  Occ=0.000000D+00  E= 1.873211D+00  Symmetry=b1
-              MO Center= -6.3D-17, -3.6D-12,  2.5D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.873473D+00  Symmetry=b1
+              MO Center= -2.5D-17, -3.5D-12,  2.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.619387  2 O  d  1              45      0.619387  3 O  d  1       
-    73      0.403380  5 C  d  1              28      0.214271  2 O  d -2       
-    42     -0.214271  3 O  d -2              17      0.190412  1 Na d  1       
-     7     -0.126114  1 Na px                67      0.126624  5 C  px         
-    59      0.100238  4 C  d  1              53     -0.093533  4 C  px         
+    31      0.619235  2 O  d  1              45      0.619235  3 O  d  1       
+    73      0.403767  5 C  d  1              28      0.214267  2 O  d -2       
+    42     -0.214267  3 O  d -2              17      0.190274  1 Na d  1       
+     7     -0.126070  1 Na px                67      0.126633  5 C  px         
+    59      0.100296  4 C  d  1              53     -0.093715  4 C  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.898953D+00  Symmetry=b2
-              MO Center= -8.7D-16,  9.4D-14,  8.1D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.899482D+00  Symmetry=b2
+              MO Center= -8.8D-16,  5.3D-14,  8.2D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.371605  4 C  py                24      3.177364  2 O  s          
-    38     -3.177364  3 O  s                 68     -1.546313  5 C  py         
-    20     -1.134326  2 O  s                 34      1.134326  3 O  s          
-    26      0.743826  2 O  py                40      0.743826  3 O  py         
-    76     -0.532126  6 H  s                 78      0.532126  7 H  s          
+    54      3.372530  4 C  py                24      3.178018  2 O  s          
+    38     -3.178018  3 O  s                 68     -1.547707  5 C  py         
+    20     -1.134356  2 O  s                 34      1.134356  3 O  s          
+    26      0.743749  2 O  py                40      0.743749  3 O  py         
+    76     -0.532678  6 H  s                 78      0.532678  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.952565D+00  Symmetry=a1
-              MO Center=  1.3D-16, -1.1D-13,  3.7D-01, r^2= 2.4D+00
+ Vector   66  Occ=0.000000D+00  E= 1.953175D+00  Symmetry=a1
+              MO Center=  1.7D-16, -6.7D-14,  3.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.243750  4 C  pz                52     -1.883077  4 C  s          
-    24      1.008941  2 O  s                 38      1.008941  3 O  s          
-    66     -0.922517  5 C  s                  9      0.789190  1 Na pz         
-     6      0.730981  1 Na s                 26      0.508903  2 O  py         
-    40     -0.508903  3 O  py                30     -0.503355  2 O  d  0       
+    55      2.241597  4 C  pz                52     -1.882806  4 C  s          
+    24      1.007804  2 O  s                 38      1.007804  3 O  s          
+    66     -0.917455  5 C  s                  9      0.789000  1 Na pz         
+     6      0.730699  1 Na s                 26      0.508474  2 O  py         
+    40     -0.508474  3 O  py                30     -0.504404  2 O  d  0       
 
- Vector   67  Occ=0.000000D+00  E= 2.001061D+00  Symmetry=b2
-              MO Center=  2.7D-17, -6.3D-14,  3.2D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 2.001509D+00  Symmetry=b2
+              MO Center=  1.7D-17, -1.0D-13,  3.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.348121  4 C  py                24      1.488570  2 O  s          
-    38     -1.488570  3 O  s                 68     -0.953296  5 C  py         
-    27      0.620691  2 O  pz                41     -0.620691  3 O  pz         
-    32      0.464600  2 O  d  2              46     -0.464600  3 O  d  2       
-    71      0.410242  5 C  d -1              57     -0.407349  4 C  d -1       
+    54      2.345611  4 C  py                24      1.487430  2 O  s          
+    38     -1.487430  3 O  s                 68     -0.950294  5 C  py         
+    27      0.620438  2 O  pz                41     -0.620438  3 O  pz         
+    32      0.464101  2 O  d  2              46     -0.464101  3 O  d  2       
+    71      0.411572  5 C  d -1              57     -0.408154  4 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.078689D+00  Symmetry=a1
-              MO Center=  5.3D-17, -1.1D-13,  1.2D+00, r^2= 2.2D+00
+ Vector   68  Occ=0.000000D+00  E= 2.079405D+00  Symmetry=a1
+              MO Center=  8.4D-17, -1.1D-13,  1.2D+00, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.357244  5 C  s                 55     -0.760916  4 C  pz         
-    74     -0.700153  5 C  d  2              24     -0.538763  2 O  s          
-    38     -0.538763  3 O  s                 62     -0.466379  5 C  s          
-    60     -0.396256  4 C  d  2              69     -0.373009  5 C  pz         
-    75     -0.368369  6 H  s                 77     -0.368369  7 H  s          
+    66      1.368136  5 C  s                 55     -0.778348  4 C  pz         
+    74     -0.699352  5 C  d  2              24     -0.543563  2 O  s          
+    38     -0.543563  3 O  s                 62     -0.465827  5 C  s          
+    60     -0.399246  4 C  d  2              69     -0.379475  5 C  pz         
+    75     -0.368095  6 H  s                 77     -0.368095  7 H  s          
 
- Vector   69  Occ=0.000000D+00  E= 2.097727D+00  Symmetry=b1
-              MO Center=  1.6D-17, -2.2D-14,  8.6D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.097990D+00  Symmetry=b1
+              MO Center=  1.9D-17, -2.0D-14,  8.6D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.701379  5 C  d  1              53     -0.604329  4 C  px         
-    28      0.421915  2 O  d -2              42     -0.421915  3 O  d -2       
-    31     -0.381590  2 O  d  1              45     -0.381590  3 O  d  1       
-    25      0.328095  2 O  px                39      0.328095  3 O  px         
-    67      0.277847  5 C  px                49     -0.246037  4 C  px         
+    73      0.701494  5 C  d  1              53     -0.604463  4 C  px         
+    28      0.421345  2 O  d -2              42     -0.421345  3 O  d -2       
+    31     -0.381820  2 O  d  1              45     -0.381820  3 O  d  1       
+    25      0.328112  2 O  px                39      0.328112  3 O  px         
+    67      0.277706  5 C  px                49     -0.245597  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.123666D+00  Symmetry=b2
-              MO Center=  9.8D-18,  3.3D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.123410D+00  Symmetry=b2
+              MO Center= -9.6D-18,  1.9D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.110930  4 C  py                24      1.574445  2 O  s          
-    38     -1.574445  3 O  s                 68     -1.336292  5 C  py         
-    71     -0.759613  5 C  d -1              75     -0.640267  6 H  s          
-    77      0.640267  7 H  s                 20     -0.509104  2 O  s          
-    34      0.509104  3 O  s                 27      0.476396  2 O  pz         
+    54      2.111969  4 C  py                24      1.574471  2 O  s          
+    38     -1.574471  3 O  s                 68     -1.340978  5 C  py         
+    71     -0.759855  5 C  d -1              75     -0.640709  6 H  s          
+    77      0.640709  7 H  s                 20     -0.508424  2 O  s          
+    34      0.508424  3 O  s                 27      0.476546  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.197780D+00  Symmetry=a1
-              MO Center=  6.7D-17, -5.7D-14,  1.4D+00, r^2= 1.9D+00
+ Vector   71  Occ=0.000000D+00  E= 2.198565D+00  Symmetry=a1
+              MO Center=  8.0D-17, -5.5D-14,  1.4D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.213388  4 C  pz                69      0.765820  5 C  pz         
-    74     -0.660048  5 C  d  2              66     -0.630218  5 C  s          
-    72     -0.569840  5 C  d  0              24      0.509306  2 O  s          
-    38      0.509306  3 O  s                 60      0.455431  4 C  d  2       
-    75     -0.360560  6 H  s                 77     -0.360560  7 H  s          
+    55      1.209771  4 C  pz                69      0.762094  5 C  pz         
+    74     -0.662536  5 C  d  2              66     -0.625585  5 C  s          
+    72     -0.569791  5 C  d  0              24      0.507979  2 O  s          
+    38      0.507979  3 O  s                 60      0.453225  4 C  d  2       
+    75     -0.362592  6 H  s                 77     -0.362592  7 H  s          
 
- Vector   72  Occ=0.000000D+00  E= 2.475535D+00  Symmetry=a1
-              MO Center=  3.1D-16, -6.2D-16,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.475852D+00  Symmetry=a1
+              MO Center=  3.3D-16, -5.8D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.123535  5 C  s                 52     -2.491280  4 C  s          
-    55     -2.254624  4 C  pz                69     -1.459878  5 C  pz         
-    72      0.865305  5 C  d  0              60      0.611612  4 C  d  2       
-    58     -0.500537  4 C  d  0              48      0.414744  4 C  s          
-    51     -0.388633  4 C  pz                65     -0.344917  5 C  pz         
+    66      3.121925  5 C  s                 52     -2.491151  4 C  s          
+    55     -2.253035  4 C  pz                69     -1.458929  5 C  pz         
+    72      0.864386  5 C  d  0              60      0.612139  4 C  d  2       
+    58     -0.500926  4 C  d  0              48      0.416449  4 C  s          
+    51     -0.387156  4 C  pz                65     -0.344335  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.508783D+00  Symmetry=b1
-              MO Center= -2.1D-16, -3.5D-14,  5.3D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.509029D+00  Symmetry=b1
+              MO Center= -2.1D-16, -3.4D-14,  5.3D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.894516  4 C  d  1              28     -0.581542  2 O  d -2       
-    42      0.581542  3 O  d -2              73      0.461460  5 C  d  1       
-    25     -0.281733  2 O  px                39     -0.281733  3 O  px         
-    53      0.206385  4 C  px                49      0.182388  4 C  px         
-    17     -0.069247  1 Na d  1              63      0.062560  5 C  px         
+    59      0.894257  4 C  d  1              28     -0.581956  2 O  d -2       
+    42      0.581956  3 O  d -2              73      0.460448  5 C  d  1       
+    25     -0.282149  2 O  px                39     -0.282149  3 O  px         
+    53      0.207207  4 C  px                49      0.182838  4 C  px         
+    17     -0.069251  1 Na d  1              63      0.062304  5 C  px         
 
- Vector   74  Occ=0.000000D+00  E= 2.667460D+00  Symmetry=a2
-              MO Center=  3.6D-17, -2.0D-15,  3.2D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.668034D+00  Symmetry=a2
+              MO Center=  5.5D-17, -3.9D-15,  3.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.034805  4 C  d -2              28      0.548166  2 O  d -2       
-    42      0.548166  3 O  d -2              31     -0.423155  2 O  d  1       
-    45      0.423155  3 O  d  1              25      0.251421  2 O  px         
-    39     -0.251421  3 O  px                70     -0.114403  5 C  d -2       
+    56      1.035022  4 C  d -2              28      0.548193  2 O  d -2       
+    42      0.548193  3 O  d -2              31     -0.423172  2 O  d  1       
+    45      0.423172  3 O  d  1              25      0.251519  2 O  px         
+    39     -0.251519  3 O  px                70     -0.114111  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.814655D+00  Symmetry=b2
-              MO Center= -3.0D-16,  1.0D-13,  5.3D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.814862D+00  Symmetry=b2
+              MO Center= -2.8D-17,  9.6D-14,  5.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.320750  2 O  s                 38     -2.320750  3 O  s          
-    54      2.141757  4 C  py                27      0.921700  2 O  pz         
-    41     -0.921700  3 O  pz                50      0.883685  4 C  py         
-    20     -0.842404  2 O  s                 34      0.842404  3 O  s          
-    26      0.832209  2 O  py                40      0.832209  3 O  py         
+    24      2.317363  2 O  s                 38     -2.317363  3 O  s          
+    54      2.138959  4 C  py                27      0.920853  2 O  pz         
+    41     -0.920853  3 O  pz                50      0.880691  4 C  py         
+    20     -0.842034  2 O  s                 34      0.842034  3 O  s          
+    26      0.830188  2 O  py                40      0.830188  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.942162D+00  Symmetry=a1
-              MO Center= -2.0D-17, -4.5D-13,  1.7D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.942671D+00  Symmetry=a1
+              MO Center= -1.1D-17, -1.2D-13,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.605232  4 C  s                 24      2.498179  2 O  s          
-    38      2.498179  3 O  s                 55      1.723793  4 C  pz         
-    26      1.440705  2 O  py                40     -1.440705  3 O  py         
-    48     -1.382294  4 C  s                 32     -0.720870  2 O  d  2       
-    46     -0.720870  3 O  d  2              20     -0.714468  2 O  s          
+    52     -2.606139  4 C  s                 24      2.499081  2 O  s          
+    38      2.499081  3 O  s                 55      1.724338  4 C  pz         
+    26      1.441030  2 O  py                40     -1.441030  3 O  py         
+    48     -1.382459  4 C  s                 32     -0.720864  2 O  d  2       
+    46     -0.720864  3 O  d  2              20     -0.714631  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.008809D+00  Symmetry=b2
-              MO Center= -7.4D-17,  2.7D-13,  5.1D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 3.008424D+00  Symmetry=b2
+              MO Center=  6.3D-17, -4.7D-14,  5.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.851337  2 O  s                 38     -1.851337  3 O  s          
-    54      1.491256  4 C  py                57     -1.169006  4 C  d -1       
-    50      1.109694  4 C  py                26      0.902756  2 O  py         
-    40      0.902756  3 O  py                32     -0.608839  2 O  d  2       
-    46      0.608839  3 O  d  2              68     -0.575883  5 C  py         
+    24      1.855339  2 O  s                 38     -1.855339  3 O  s          
+    54      1.493452  4 C  py                57     -1.167885  4 C  d -1       
+    50      1.112641  4 C  py                26      0.904489  2 O  py         
+    40      0.904489  3 O  py                32     -0.609720  2 O  d  2       
+    46      0.609720  3 O  d  2              68     -0.575664  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.116642D+00  Symmetry=a1
-              MO Center= -3.2D-17,  4.4D-14,  3.7D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.117118D+00  Symmetry=a1
+              MO Center= -3.0D-17,  3.9D-14,  3.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.038118  4 C  s                 58     -1.006517  4 C  d  0       
-    60     -0.908348  4 C  d  2              24     -0.759385  2 O  s          
-    38     -0.759385  3 O  s                 29     -0.739085  2 O  d -1       
-    43      0.739085  3 O  d -1              27     -0.621985  2 O  pz         
-    41     -0.621985  3 O  pz                48      0.586576  4 C  s          
+    52      1.040875  4 C  s                 58     -1.005983  4 C  d  0       
+    60     -0.908835  4 C  d  2              24     -0.760023  2 O  s          
+    38     -0.760023  3 O  s                 29     -0.739310  2 O  d -1       
+    43      0.739310  3 O  d -1              27     -0.622398  2 O  pz         
+    41     -0.622398  3 O  pz                48      0.587653  4 C  s          
 
 
    alpha - beta orbital overlaps 
@@ -14536,7 +14709,7 @@ task dft optimize
 
 
    alpha      1      2      3      4      5      6      7      8      9     10
-    beta      1      2      3      4      5      6      8      7      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
  overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
 
 
@@ -14551,13 +14724,13 @@ task dft optimize
 
 
    alpha     31     32     33     34     35     36     37     38     39     40
-    beta     31     32     33     34     35     36     37     38     41     39
- overlap   0.997  0.994  0.995  0.999  1.000  1.000  1.000  1.000  0.962  1.000
+    beta     31     32     33     34     35     36     37     38     39     41
+ overlap   0.997  0.994  0.995  1.000  1.000  1.000  1.000  1.000  1.000  0.963
 
 
    alpha     41     42     43     44     45     46     47     48     49     50
     beta     40     42     43     44     45     46     47     49     48     50
- overlap   0.997  0.996  1.000  0.965  0.998  1.000  0.997  0.962  1.000  0.965
+ overlap   0.997  0.995  1.000  0.965  0.998  1.000  0.997  0.962  1.000  0.965
 
 
    alpha     51     52     53     54     55     56     57     58     59     60
@@ -14567,7 +14740,7 @@ task dft optimize
 
    alpha     61     62     63     64     65     66     67     68     69     70
     beta     61     62     63     64     65     66     67     68     69     70
- overlap   0.991  1.000  1.000  0.998  1.000  0.996  1.000  0.987  0.997  1.000
+ overlap   0.991  1.000  1.000  0.998  1.000  0.997  1.000  0.987  0.997  1.000
 
 
    alpha     71     72     73     74     75     76     77     78
@@ -14582,13 +14755,13 @@ task dft optimize
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.20545269
+ x =   0.00000000 y =   0.00000000 z =  -0.20518751
 
  moments of inertia (a.u.)
  ------------------
-         722.534834647247           0.000000000000           0.000000000000
-           0.000000000000         571.456109376445           0.000000000000
-           0.000000000000           0.000000000000         151.078725270802
+         722.743418651631           0.000000000000           0.000000000000
+           0.000000000000         571.680561223326           0.000000000000
+           0.000000000000           0.000000000000         151.062857428305
 
      Multipole analysis of the density
      ---------------------------------
@@ -14598,15 +14771,30 @@ task dft optimize
      0   0 0 0     -0.000000    -21.000000    -20.000000     41.000000
 
      1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0     -0.000000      0.000000     -0.000000      0.000000
-     1   0 0 1     -2.495070     -2.137624      1.180602     -1.538049
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -2.495929     -2.145763      1.177985     -1.528151
 
-     2   2 0 0    -20.394093    -11.220509     -9.173584      0.000000
-     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   2 0 0    -20.391990    -11.220084     -9.171906      0.000000
+     2   1 1 0     -0.000000      0.000000     -0.000000      0.000000
      2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0    -26.414567    -53.113660    -51.932997     78.632091
-     2   0 1 1      0.000000     -0.000000      0.000000      0.000000
-     2   0 0 2     -4.541554   -161.407877   -147.869862    304.736185
+     2   0 2 0    -26.424023    -53.114690    -51.938647     78.629314
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -4.582641   -161.490207   -147.924274    304.831840
+
+
+------------------------------------------------------------
+EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:        2         1         0         1         1
+   data(b): 1.05e+06  5.24e+05  0.00e+00  5.24e+05
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used      32 records with       0 large values
 
 
             General Information
@@ -14620,7 +14808,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -14663,7 +14851,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -14691,26 +14879,26 @@ task dft optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 na      0.000000   0.000000  -3.773550    0.000000   0.000000   0.000645
-   2 o       0.000000  -2.127856  -0.008962    0.000000   0.000430  -0.000313
-   3 o       0.000000   2.127856  -0.008962    0.000000  -0.000430  -0.000313
-   4 c       0.000000   0.000000   1.133353    0.000000   0.000000   0.002898
-   5 c       0.000000   0.000000   3.901189    0.000000   0.000000  -0.003866
-   6 h       0.000000  -1.758946   4.953576    0.000000   0.000938   0.000474
-   7 h       0.000000   1.758946   4.953576    0.000000  -0.000938   0.000474
+   1 na      0.000000   0.000000  -3.773991    0.000000   0.000000   0.000441
+   2 o       0.000000  -2.127662  -0.008612    0.000000   0.000720  -0.000271
+   3 o       0.000000   2.127662  -0.008612    0.000000  -0.000720  -0.000271
+   4 c       0.000000   0.000000   1.133583    0.000000   0.000000   0.002432
+   5 c       0.000000   0.000000   3.902838    0.000000   0.000000  -0.003138
+   6 h       0.000000  -1.760424   4.952507    0.000000   0.000941   0.000403
+   7 h       0.000000   1.760424   4.952507    0.000000  -0.000941   0.000403
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.18   |       3.05   |
+                 |  CPU   |       0.02   |       1.97   |
                  ----------------------------------------
-                 |  WALL  |       0.18   |       3.05   |
+                 |  WALL  |       0.02   |       1.97   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3    -390.21377894 -4.7D-04  0.00292  0.00051  0.01893  0.05233     91.0
+@    3    -390.21384255 -4.2D-04  0.00233  0.00043  0.01800  0.04373     32.7
                                                                     
 
 
@@ -14722,27 +14910,27 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       2.28834   -0.00027
-    2 Stretch                  1     3                       2.28834   -0.00027
-    3 Stretch                  1     4                       2.59662   -0.00023
-    4 Stretch                  2     4                       1.27801   -0.00017
-    5 Stretch                  3     4                       1.27801   -0.00017
-    6 Stretch                  4     5                       1.46468   -0.00292
-    7 Stretch                  5     6                       1.08467   -0.00056
-    8 Stretch                  5     7                       1.08467   -0.00056
-    9 Bend                     1     2     4                88.75222    0.00007
-   10 Bend                     1     3     4                88.75222    0.00007
-   11 Bend                     1     4     2                61.77137   -0.00005
-   12 Bend                     1     4     3                61.77137   -0.00005
-   13 Bend                     2     1     3                58.95282   -0.00004
-   14 Bend                     2     1     4                29.47641   -0.00002
-   15 Bend                     2     4     3               123.54273   -0.00010
-   16 Bend                     2     4     5               118.22863    0.00005
-   17 Bend                     3     1     4                29.47641   -0.00002
-   18 Bend                     3     4     5               118.22863    0.00005
-   19 Bend                     4     5     6               120.89233    0.00032
-   20 Bend                     4     5     7               120.89233    0.00032
-   21 Bend                     6     5     7               118.21533   -0.00064
+    1 Stretch                  1     2                       2.28865   -0.00025
+    2 Stretch                  1     3                       2.28865   -0.00025
+    3 Stretch                  1     4                       2.59698   -0.00019
+    4 Stretch                  2     4                       1.27789   -0.00031
+    5 Stretch                  3     4                       1.27789   -0.00031
+    6 Stretch                  4     5                       1.46543   -0.00233
+    7 Stretch                  5     6                       1.08461   -0.00060
+    8 Stretch                  5     7                       1.08461   -0.00060
+    9 Bend                     1     2     4                88.75928    0.00016
+   10 Bend                     1     3     4                88.75928    0.00016
+   11 Bend                     1     4     2                61.77170   -0.00007
+   12 Bend                     1     4     3                61.77170   -0.00007
+   13 Bend                     2     1     3                58.93804   -0.00019
+   14 Bend                     2     1     4                29.46902   -0.00009
+   15 Bend                     2     4     3               123.54341   -0.00013
+   16 Bend                     2     4     5               118.22830    0.00007
+   17 Bend                     3     1     4                29.46902   -0.00009
+   18 Bend                     3     4     5               118.22830    0.00007
+   19 Bend                     4     5     6               120.80588    0.00030
+   20 Bend                     4     5     7               120.80588    0.00030
+   21 Bend                     6     5     7               118.38824   -0.00060
    22 Torsion                  1     2     4     3           0.00000    0.00000
    23 Torsion                  1     2     4     5         180.00000    0.00000
    24 Torsion                  1     3     4     2           0.00000    0.00000
@@ -14809,33 +14997,18 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 11.000  1.755
-    2  8.000  1.720
-    3  8.000  1.720
-    4  6.000  2.000
-    5  6.000  2.000
-    6  1.000  1.300
-    7  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -3.78215922     1.755
-     2    0.00000000   -2.12805096   -0.00824279     1.720
-     3    0.00000000    2.12805096   -0.00824279     1.720
-     4    0.00000000    0.00000000    1.13330570     2.000
-     5    0.00000000    0.00000000    3.90698421     2.000
-     6    0.00000000   -1.76377181    4.95428719     1.300
-     7    0.00000000    1.76377181    4.95428719     1.300
+     1    0.00000000    0.00000000   -3.77901583     1.755
+     2    0.00000000   -2.12861603   -0.00770007     1.720
+     3    0.00000000    2.12861603   -0.00770007     1.720
+     4    0.00000000    0.00000000    1.13356508     2.000
+     5    0.00000000    0.00000000    3.90725486     2.000
+     6    0.00000000   -1.76530219    4.95190776     1.300
+     7    0.00000000    1.76530219    4.95190776     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -14848,9 +15021,24 @@ task dft optimize
     6 (     16,     0 )       0
     7 (     16,     0 )       0
  number of -cosmo- surface points =      116
- molecular surface =    108.310 angstrom**2
- molecular volume  =     64.294 angstrom**3
- G(cav/disp)       =      1.402 kcal/mol
+ molecular surface =    108.295 angstrom**2
+ molecular volume  =     64.286 angstrom**3
+ G(cav/disp)       =      1.401 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 11.000  1.755
+    2  8.000  1.720
+    3  8.000  1.720
+    4  6.000  2.000
+    5  6.000  2.000
+    6  1.000  1.300
+    7  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -14867,7 +15055,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -14910,7 +15098,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -14955,165 +15143,177 @@ task dft optimize
   Orbital symmetries:
 
      1 a1          2 b2          3 a1          4 a1          5 a1      
-     6 a1          7 b1          8 a1          9 b2         10 a1      
+     6 a1          7 a1          8 b1          9 b2         10 a1      
     11 b2         12 a1         13 a1         14 b2         15 a1      
     16 b1         17 b2         18 a1         19 a2         20 b2      
     21 b1         22 a1         23 b1         24 b2         25 a1      
     26 b1         27 a1         28 a1         29 b2         30 b1      
     31 b2      
 
-   Time after variat. SCF:     91.1
-   Time prior to 1st pass:     91.1
+   Time after variat. SCF:     32.8
+   Time prior to 1st pass:     32.8
+
+ Integral file          = ./cosmo_h2cco2na_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     15        Max. records in file   = 120109
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.205D+05 #integrals = 1.260D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     3  moved=     7  time=   0.0
+
 
  Grid_pts file          = ./cosmo_h2cco2na_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   = 506625431
+ Max. records in memory =     12        Max. recs in file   =    640537
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -390.1648131433 -5.59D+02  1.83D-03  2.78D-03    91.9
-                                                     1.83D-03  2.71D-03
- d= 0,ls=0.0,diis     2   -390.1677313094 -2.92D-03  4.70D-04  1.26D-03    92.6
-                                                     4.54D-04  1.20D-03
- d= 0,ls=0.0,diis     3   -390.1681945015 -4.63D-04  1.41D-04  2.36D-04    93.3
-                                                     1.36D-04  2.29D-04
- d= 0,ls=0.0,diis     4   -390.1682686383 -7.41D-05  4.84D-05  5.13D-05    94.1
-                                                     4.84D-05  5.15D-05
- d= 0,ls=0.0,diis     5   -390.1682876310 -1.90D-05  1.38D-05  2.06D-06    94.8
-                                                     1.23D-05  1.74D-06
- d= 0,ls=0.0,diis     6   -390.1682886078 -9.77D-07  2.21D-06  1.52D-08    95.6
-                                                     2.24D-06  1.80D-08
+ d= 0,ls=0.0,diis     1   -390.1649223380 -5.59D+02  1.81D-03  2.73D-03    33.4
+                                                     1.81D-03  2.66D-03
+ d= 0,ls=0.0,diis     2   -390.1677943171 -2.87D-03  4.63D-04  1.26D-03    33.6
+                                                     4.47D-04  1.21D-03
+ d= 0,ls=0.0,diis     3   -390.1682388244 -4.45D-04  1.44D-04  2.60D-04    33.8
+                                                     1.39D-04  2.55D-04
+ d= 0,ls=0.0,diis     4   -390.1683203403 -8.15D-05  4.93D-05  5.28D-05    34.0
+                                                     4.89D-05  5.26D-05
+ d= 0,ls=0.0,diis     5   -390.1683401038 -1.98D-05  1.36D-05  1.91D-06    34.2
+                                                     1.22D-05  1.61D-06
+ d= 0,ls=0.0,diis     6   -390.1683410226 -9.19D-07  2.06D-06  1.37D-08    34.3
+                                                     2.20D-06  1.64D-08
  Alternative 1
- -atmefc- energy =       0.371744580986
- -elcefc- energy =      -0.455302038393
- -efcefc- energy =       0.041778728703
+ -atmefc- energy =       0.353926022981
+ -elcefc- energy =      -0.437612272685
+ -efcefc- energy =       0.041843124852
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.041778728703
- -allefc- energy =      -0.083557457407     -0.083557457407
- -ecos  - energy =       0.413523309690
+ -solnrg- energy =      -0.041843124852
+ -allefc- energy =      -0.083686249705     -0.083686249705
+ -ecos  - energy =       0.395769147833
  Alternative 2
- -atmefc- energy =       0.371744580986
- -elcefc- energy =      -0.455302038393
- -allefc- energy =      -0.083557457407
- -solnrg- energy =      -0.041778728703
- -ecos  - energy =       0.413523309690
+ -atmefc- energy =       0.353926022981
+ -elcefc- energy =      -0.437612272685
+ -allefc- energy =      -0.083686249705
+ -solnrg- energy =      -0.041843124852
+ -ecos  - energy =       0.395769147833
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -390.2100673506 -4.18D-02  1.62D-03  2.55D-03    96.5
-                                                     1.61D-03  2.49D-03
+ d= 0,ls=0.0,diis     1   -390.2101841607 -4.18D-02  1.59D-03  2.50D-03    34.6
+                                                     1.60D-03  2.45D-03
  Alternative 1
- -atmefc- energy =       0.398798068627
- -elcefc- energy =      -0.497107115521
- -efcefc- energy =       0.049154523447
+ -atmefc- energy =       0.376886111784
+ -elcefc- energy =      -0.475063508389
+ -efcefc- energy =       0.049088698303
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.049154523447
- -allefc- energy =      -0.098309046894     -0.098309046894
- -ecos  - energy =       0.447952592074
+ -solnrg- energy =      -0.049088698303
+ -allefc- energy =      -0.098177396605     -0.098177396605
+ -ecos  - energy =       0.425974810087
  Alternative 2
- -atmefc- energy =       0.398798068627
- -elcefc- energy =      -0.497107115521
- -allefc- energy =      -0.098309046894
- -solnrg- energy =      -0.049154523447
- -ecos  - energy =       0.447952592074
- d= 0,ls=0.0,diis     2   -390.2134375553 -3.37D-03  3.79D-04  8.76D-04    97.4
-                                                     3.60D-04  8.44D-04
+ -atmefc- energy =       0.376886111784
+ -elcefc- energy =      -0.475063508389
+ -allefc- energy =      -0.098177396605
+ -solnrg- energy =      -0.049088698303
+ -ecos  - energy =       0.425974810087
+ d= 0,ls=0.0,diis     2   -390.2134923243 -3.31D-03  3.77D-04  8.94D-04    34.8
+                                                     3.59D-04  8.63D-04
  Alternative 1
- -atmefc- energy =       0.386560147610
- -elcefc- energy =      -0.483739084722
- -efcefc- energy =       0.048589468556
+ -atmefc- energy =       0.365507072724
+ -elcefc- energy =      -0.462565340773
+ -efcefc- energy =       0.048529134024
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.048589468556
- -allefc- energy =      -0.097178937113     -0.097178937113
- -ecos  - energy =       0.435149616166
+ -solnrg- energy =      -0.048529134024
+ -allefc- energy =      -0.097058268049     -0.097058268049
+ -ecos  - energy =       0.414036206748
  Alternative 2
- -atmefc- energy =       0.386560147610
- -elcefc- energy =      -0.483739084722
- -allefc- energy =      -0.097178937113
- -solnrg- energy =      -0.048589468556
- -ecos  - energy =       0.435149616166
- d= 0,ls=0.0,diis     3   -390.2136744018 -2.37D-04  1.45D-04  3.38D-04    98.2
-                                                     1.41D-04  3.32D-04
+ -atmefc- energy =       0.365507072724
+ -elcefc- energy =      -0.462565340773
+ -allefc- energy =      -0.097058268049
+ -solnrg- energy =      -0.048529134024
+ -ecos  - energy =       0.414036206748
+ d= 0,ls=0.0,diis     3   -390.2137252749 -2.33D-04  1.46D-04  3.55D-04    35.1
+                                                     1.42D-04  3.50D-04
  Alternative 1
- -atmefc- energy =       0.389111127972
- -elcefc- energy =      -0.486949087459
- -efcefc- energy =       0.048918979744
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.048918979744
- -allefc- energy =      -0.097837959488     -0.097837959488
- -ecos  - energy =       0.438030107715
+ -atmefc- energy =       0.367707403799
+ -elcefc- energy =      -0.465426268773
+ -efcefc- energy =       0.048859432487
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.048859432487
+ -allefc- energy =      -0.097718864974     -0.097718864974
+ -ecos  - energy =       0.416566836286
  Alternative 2
- -atmefc- energy =       0.389111127972
- -elcefc- energy =      -0.486949087459
- -allefc- energy =      -0.097837959488
- -solnrg- energy =      -0.048918979744
- -ecos  - energy =       0.438030107715
- d= 0,ls=0.0,diis     4   -390.2137873749 -1.13D-04  4.60D-05  4.26D-05    99.1
-                                                     4.58D-05  4.21D-05
+ -atmefc- energy =       0.367707403799
+ -elcefc- energy =      -0.465426268773
+ -allefc- energy =      -0.097718864974
+ -solnrg- energy =      -0.048859432487
+ -ecos  - energy =       0.416566836286
+ d= 0,ls=0.0,diis     4   -390.2138446940 -1.19D-04  4.57D-05  4.12D-05    35.3
+                                                     4.53D-05  4.04D-05
  Alternative 1
- -atmefc- energy =       0.389621123409
- -elcefc- energy =      -0.487607306694
- -efcefc- energy =       0.048993091643
+ -atmefc- energy =       0.368184951279
+ -elcefc- energy =      -0.466046042814
+ -efcefc- energy =       0.048930545767
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.048993091643
- -allefc- energy =      -0.097986183286     -0.097986183286
- -ecos  - energy =       0.438614215051
+ -solnrg- energy =      -0.048930545767
+ -allefc- energy =      -0.097861091535     -0.097861091535
+ -ecos  - energy =       0.417115497047
  Alternative 2
- -atmefc- energy =       0.389621123409
- -elcefc- energy =      -0.487607306694
- -allefc- energy =      -0.097986183286
- -solnrg- energy =      -0.048993091643
- -ecos  - energy =       0.438614215051
- d= 0,ls=0.0,diis     5   -390.2138044779 -1.71D-05  1.02D-05  1.19D-06   100.0
-                                                     8.99D-06  9.98D-07
+ -atmefc- energy =       0.368184951279
+ -elcefc- energy =      -0.466046042814
+ -allefc- energy =      -0.097861091535
+ -solnrg- energy =      -0.048930545767
+ -ecos  - energy =       0.417115497047
+ d= 0,ls=0.0,diis     5   -390.2138613434 -1.66D-05  1.02D-05  1.12D-06    35.6
+                                                     8.96D-06  9.41D-07
  Alternative 1
- -atmefc- energy =       0.389149314410
- -elcefc- energy =      -0.487158330480
- -efcefc- energy =       0.049004508035
+ -atmefc- energy =       0.367738367264
+ -elcefc- energy =      -0.465622573274
+ -efcefc- energy =       0.048942103005
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.049004508035
- -allefc- energy =      -0.098009016071     -0.098009016071
- -ecos  - energy =       0.438153822445
+ -solnrg- energy =      -0.048942103005
+ -allefc- energy =      -0.097884206010     -0.097884206010
+ -ecos  - energy =       0.416680470269
  Alternative 2
- -atmefc- energy =       0.389149314410
- -elcefc- energy =      -0.487158330480
- -allefc- energy =      -0.098009016071
- -solnrg- energy =      -0.049004508035
- -ecos  - energy =       0.438153822445
- d= 0,ls=0.0,diis     6   -390.2138050285 -5.51D-07  1.62D-06  2.07D-08   100.9
-                                                     1.70D-06  2.04D-08
+ -atmefc- energy =       0.367738367264
+ -elcefc- energy =      -0.465622573274
+ -allefc- energy =      -0.097884206010
+ -solnrg- energy =      -0.048942103005
+ -ecos  - energy =       0.416680470269
+ d= 0,ls=0.0,diis     6   -390.2138618693 -5.26D-07  1.48D-06  1.85D-08    35.8
+                                                     1.66D-06  1.97D-08
 
 
-         Total DFT energy =     -390.213805028495
-      One electron energy =     -877.859045735190
-           Coulomb energy =      361.393182716828
-    Exchange-Corr. energy =      -43.337853654680
- Nuclear repulsion energy =      169.151757822102
+         Total DFT energy =     -390.213861869311
+      One electron energy =     -877.877739558473
+           Coulomb energy =      361.408736267684
+    Exchange-Corr. energy =      -43.337637521947
+ Nuclear repulsion energy =      169.176098473156
 
-             COSMO energy =        0.438153822445
+             COSMO energy =        0.416680470269
 
- Numeric. integr. density =       40.999998689912
+ Numeric. integr. density =       40.999998655967
 
-     Total iterative time =      9.9s
+     Total iterative time =      3.1s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -390.168288607760
-                 sol phase energy =      -390.213805028495
- (electrostatic) solvation energy =         0.045516420735 (   28.56 kcal/mol)
+                 gas phase energy =      -390.168341022644
+                 sol phase energy =      -390.213861869311
+ (electrostatic) solvation energy =         0.045520846667 (   28.56 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -15129,1482 +15329,1482 @@ task dft optimize
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.844497D+01  Symmetry=a1
-              MO Center= -1.5D-23,  2.7D-21, -2.0D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.844480D+01  Symmetry=a1
+              MO Center= -1.4D-23, -2.2D-21, -2.0D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997729  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909450D+01  Symmetry=b2
-              MO Center= -1.4D-17,  8.5D-11, -4.3D-03, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909415D+01  Symmetry=b2
+              MO Center= -4.0D-18,  2.4D-10, -4.0D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.703708  2 O  s                 33     -0.703708  3 O  s          
+    19      0.703709  2 O  s                 33     -0.703709  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909444D+01  Symmetry=a1
-              MO Center= -5.3D-21, -8.5D-11, -4.3D-03, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909408D+01  Symmetry=a1
+              MO Center=  1.4D-28, -2.4D-10, -4.0D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703672  2 O  s                 33      0.703672  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027587D+01  Symmetry=a1
-              MO Center=  6.3D-20, -2.0D-17,  6.0D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027556D+01  Symmetry=a1
+              MO Center=  1.5D-20, -2.6D-17,  6.0D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995136  4 C  s                 48      0.036607  4 C  s          
+    47      0.995136  4 C  s                 48      0.036601  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.019489D+01  Symmetry=a1
-              MO Center=  2.3D-21,  4.2D-19,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.019456D+01  Symmetry=a1
+              MO Center=  8.9D-21,  5.0D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.994984  5 C  s                 62      0.035520  5 C  s          
+    61      0.994985  5 C  s                 62      0.035523  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.182371D+00  Symmetry=a1
-              MO Center= -7.1D-18, -1.2D-19, -2.0D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.182233D+00  Symmetry=a1
+              MO Center=  1.3D-17, -2.5D-18, -2.0D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026782  1 Na s                  1     -0.246127  1 Na s          
+     2      1.026780  1 Na s                  1     -0.246127  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.115138D+00  Symmetry=b1
-              MO Center=  1.4D-14,  5.7D-18, -2.0D+00, r^2= 2.4D-01
+ Vector    7  Occ=1.000000D+00  E=-1.114984D+00  Symmetry=a1
+              MO Center= -6.1D-13,  1.5D-15, -2.0D+00, r^2= 3.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.996054  1 Na px         
+     5      0.983711  1 Na pz                24      0.041112  2 O  s          
+    38      0.041112  3 O  s                 20      0.036200  2 O  s          
+    34      0.036200  3 O  s                 48      0.028884  4 C  s          
 
- Vector    8  Occ=1.000000D+00  E=-1.115081D+00  Symmetry=a1
-              MO Center= -1.4D-14,  2.2D-16, -2.0D+00, r^2= 3.3D-01
+ Vector    8  Occ=1.000000D+00  E=-1.114984D+00  Symmetry=b1
+              MO Center=  6.1D-13, -9.3D-18, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.983693  1 Na pz                24      0.041141  2 O  s          
-    38      0.041141  3 O  s                 20      0.036272  2 O  s          
-    34      0.036272  3 O  s                 48      0.028957  4 C  s          
+     3      0.996054  1 Na px         
 
- Vector    9  Occ=1.000000D+00  E=-1.114197D+00  Symmetry=b2
-              MO Center= -2.7D-17, -6.7D-17, -2.0D+00, r^2= 2.4D-01
+ Vector    9  Occ=1.000000D+00  E=-1.114034D+00  Symmetry=b2
+              MO Center= -7.1D-17, -1.0D-15, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.995043  1 Na py         
+     4      0.995036  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.024535D+00  Symmetry=a1
-              MO Center= -1.4D-16,  3.9D-15,  1.5D-01, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.023972D+00  Symmetry=a1
+              MO Center= -1.0D-16,  1.7D-14,  1.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.280325  2 O  s                 34      0.280325  3 O  s          
-    24      0.273184  2 O  s                 38      0.273184  3 O  s          
-    48      0.255903  4 C  s                  5     -0.153769  1 Na pz         
-    47     -0.133430  4 C  s                 19     -0.129572  2 O  s          
-    33     -0.129572  3 O  s                 22      0.098693  2 O  py         
+    20      0.280365  2 O  s                 34      0.280365  3 O  s          
+    24      0.273490  2 O  s                 38      0.273490  3 O  s          
+    48      0.255955  4 C  s                  5     -0.153592  1 Na pz         
+    47     -0.133367  4 C  s                 19     -0.129604  2 O  s          
+    33     -0.129604  3 O  s                 22      0.098652  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.334643D-01  Symmetry=b2
-              MO Center=  1.3D-15, -4.3D-15,  1.5D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.330209D-01  Symmetry=b2
+              MO Center= -1.9D-15, -1.6D-14,  1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.337035  2 O  s                 38     -0.337035  3 O  s          
-    20      0.331712  2 O  s                 34     -0.331712  3 O  s          
-    50     -0.255868  4 C  py                19     -0.151892  2 O  s          
-    33      0.151892  3 O  s                 22      0.076098  2 O  py         
-    36      0.076098  3 O  py                23      0.050991  2 O  pz         
+    24      0.337171  2 O  s                 38     -0.337171  3 O  s          
+    20      0.331736  2 O  s                 34     -0.331736  3 O  s          
+    50     -0.255754  4 C  py                19     -0.151904  2 O  s          
+    33      0.151904  3 O  s                 22      0.076064  2 O  py         
+    36      0.076064  3 O  py                23      0.050869  2 O  pz         
 
- Vector   12  Occ=1.000000D+00  E=-7.160272D-01  Symmetry=a1
-              MO Center= -8.3D-17, -8.8D-16,  1.7D+00, r^2= 1.3D+00
+ Vector   12  Occ=1.000000D+00  E=-7.156636D-01  Symmetry=a1
+              MO Center= -1.2D-16,  4.7D-17,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.376747  5 C  s                 66      0.374026  5 C  s          
-    51      0.213327  4 C  pz                61     -0.191762  5 C  s          
-    48      0.121794  4 C  s                 75      0.120311  6 H  s          
-    77      0.120311  7 H  s                 24     -0.114670  2 O  s          
-    38     -0.114670  3 O  s                 20     -0.096542  2 O  s          
+    62      0.376869  5 C  s                 66      0.373975  5 C  s          
+    51      0.213156  4 C  pz                61     -0.191785  5 C  s          
+    48      0.121792  4 C  s                 75      0.120415  6 H  s          
+    77      0.120415  7 H  s                 24     -0.114545  2 O  s          
+    38     -0.114545  3 O  s                 20     -0.096500  2 O  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.118137D-01  Symmetry=a1
-              MO Center=  7.5D-17,  1.7D-15,  1.2D+00, r^2= 2.7D+00
+ Vector   13  Occ=1.000000D+00  E=-5.114744D-01  Symmetry=a1
+              MO Center= -5.7D-17, -2.6D-15,  1.2D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65      0.313758  5 C  pz                48     -0.269397  4 C  s          
-    52     -0.238916  4 C  s                 24      0.218792  2 O  s          
-    38      0.218792  3 O  s                 20      0.142771  2 O  s          
-    34      0.142771  3 O  s                 66      0.136252  5 C  s          
-    75      0.133899  6 H  s                 77      0.133899  7 H  s          
+    65      0.313381  5 C  pz                48     -0.269790  4 C  s          
+    52     -0.237360  4 C  s                 24      0.218890  2 O  s          
+    38      0.218890  3 O  s                 20      0.142854  2 O  s          
+    34      0.142854  3 O  s                 66      0.134994  5 C  s          
+    75      0.133621  6 H  s                 77      0.133621  7 H  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.448326D-01  Symmetry=b2
-              MO Center=  2.7D-16,  2.1D-14,  1.4D+00, r^2= 2.7D+00
+ Vector   14  Occ=1.000000D+00  E=-4.446786D-01  Symmetry=b2
+              MO Center=  1.3D-32,  2.3D-15,  1.4D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.376995  5 C  py                50      0.214125  4 C  py         
-    75     -0.182094  6 H  s                 77      0.182094  7 H  s          
-    68      0.173912  5 C  py                23     -0.164410  2 O  pz         
-    37      0.164410  3 O  pz                24      0.162147  2 O  s          
-    38     -0.162147  3 O  s                 22     -0.121056  2 O  py         
+    64      0.377362  5 C  py                50      0.213728  4 C  py         
+    75     -0.182411  6 H  s                 77      0.182411  7 H  s          
+    68      0.173552  5 C  py                23     -0.164101  2 O  pz         
+    37      0.164101  3 O  pz                24      0.161449  2 O  s          
+    38     -0.161449  3 O  s                 22     -0.120819  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.352460D-01  Symmetry=a1
-              MO Center=  1.3D-18, -1.8D-14,  5.2D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.348431D-01  Symmetry=a1
+              MO Center= -1.5D-15,  9.8D-16,  5.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.341694  4 C  pz                22     -0.304590  2 O  py         
-    36      0.304590  3 O  py                65     -0.234042  5 C  pz         
-    24      0.206060  2 O  s                 38      0.206060  3 O  s          
-    26     -0.177296  2 O  py                40      0.177296  3 O  py         
-    69     -0.127542  5 C  pz                20      0.113603  2 O  s          
+    51      0.342008  4 C  pz                22     -0.304382  2 O  py         
+    36      0.304382  3 O  py                65     -0.234518  5 C  pz         
+    24      0.205543  2 O  s                 38      0.205543  3 O  s          
+    26     -0.177323  2 O  py                40      0.177323  3 O  py         
+    69     -0.128300  5 C  pz                20      0.113314  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-4.063815D-01  Symmetry=b1
-              MO Center=  1.5D-16, -4.9D-15,  4.2D-01, r^2= 1.7D+00
+ Vector   16  Occ=1.000000D+00  E=-4.057111D-01  Symmetry=b1
+              MO Center=  1.6D-15, -3.6D-15,  4.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.365629  4 C  px                21      0.302748  2 O  px         
-    35      0.302748  3 O  px                53      0.189224  4 C  px         
-    25      0.186670  2 O  px                39      0.186670  3 O  px         
-    63      0.173504  5 C  px                67      0.105262  5 C  px         
+    49      0.365573  4 C  px                21      0.302978  2 O  px         
+    35      0.302978  3 O  px                25      0.187218  2 O  px         
+    39      0.187218  3 O  px                53      0.187990  4 C  px         
+    63      0.173599  5 C  px                67      0.105555  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.879049D-01  Symmetry=b2
-              MO Center= -3.0D-30, -2.2D-15,  8.1D-01, r^2= 3.1D+00
+ Vector   17  Occ=1.000000D+00  E=-3.877207D-01  Symmetry=b2
+              MO Center= -2.9D-16,  1.4D-15,  8.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.298488  4 C  py                64     -0.268776  5 C  py         
-    22     -0.254860  2 O  py                36     -0.254860  3 O  py         
-    23     -0.193675  2 O  pz                37      0.193675  3 O  pz         
-    75      0.155067  6 H  s                 77     -0.155067  7 H  s          
-    26     -0.153346  2 O  py                40     -0.153346  3 O  py         
+    50      0.298705  4 C  py                64     -0.268326  5 C  py         
+    22     -0.254960  2 O  py                36     -0.254960  3 O  py         
+    23     -0.193891  2 O  pz                37      0.193891  3 O  pz         
+    75      0.154914  6 H  s                 77     -0.154914  7 H  s          
+    26     -0.153473  2 O  py                40     -0.153473  3 O  py         
 
- Vector   18  Occ=1.000000D+00  E=-2.656004D-01  Symmetry=a1
-              MO Center= -2.1D-16,  2.2D-14,  2.2D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.652252D-01  Symmetry=a1
+              MO Center=  1.1D-16,  1.4D-14,  2.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.403782  2 O  pz                37      0.403782  3 O  pz         
-    27      0.281551  2 O  pz                41      0.281551  3 O  pz         
-    65      0.238807  5 C  pz                66     -0.232229  5 C  s          
-     6     -0.182165  1 Na s                 51     -0.128325  4 C  pz         
-    69      0.108771  5 C  pz                76      0.100591  6 H  s          
+    23      0.403725  2 O  pz                37      0.403725  3 O  pz         
+    27      0.281550  2 O  pz                41      0.281550  3 O  pz         
+    65      0.238728  5 C  pz                66     -0.232392  5 C  s          
+     6     -0.182515  1 Na s                 51     -0.128281  4 C  pz         
+    69      0.109454  5 C  pz                76      0.100533  6 H  s          
 
- Vector   19  Occ=1.000000D+00  E=-2.627281D-01  Symmetry=a2
-              MO Center= -6.1D-17, -5.1D-15,  7.4D-03, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.624039D-01  Symmetry=a2
+              MO Center=  2.3D-15,  1.1D-14,  7.6D-03, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.456737  2 O  px                35     -0.456737  3 O  px         
-    25      0.356746  2 O  px                39     -0.356746  3 O  px         
-    56     -0.040968  4 C  d -2       
+    21      0.456684  2 O  px                35     -0.456684  3 O  px         
+    25      0.356786  2 O  px                39     -0.356786  3 O  px         
+    56     -0.040926  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.417966D-01  Symmetry=b2
-              MO Center= -1.6D-15, -2.4D-14,  9.0D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.414651D-01  Symmetry=b2
+              MO Center= -2.2D-16, -1.7D-14,  9.0D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.336161  2 O  pz                37      0.336161  3 O  pz         
-    22      0.321241  2 O  py                36      0.321241  3 O  py         
-    26      0.259227  2 O  py                40      0.259227  3 O  py         
-    27     -0.228120  2 O  pz                41      0.228120  3 O  pz         
-    54      0.149123  4 C  py                64     -0.074545  5 C  py         
+    23     -0.336213  2 O  pz                37      0.336213  3 O  pz         
+    22      0.321184  2 O  py                36      0.321184  3 O  py         
+    26      0.259144  2 O  py                40      0.259144  3 O  py         
+    27     -0.228166  2 O  pz                41      0.228166  3 O  pz         
+    54      0.148875  4 C  py                64     -0.074383  5 C  py         
 
- Vector   21  Occ=1.000000D+00  E=-2.317568D-01  Symmetry=b1
-              MO Center= -1.5D-16,  1.0D-14,  1.6D+00, r^2= 1.9D+00
+ Vector   21  Occ=1.000000D+00  E=-2.314066D-01  Symmetry=b1
+              MO Center= -1.0D-16, -8.3D-15,  1.6D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.549607  5 C  px                67      0.469833  5 C  px         
-    21     -0.208506  2 O  px                35     -0.208506  3 O  px         
-    25     -0.156131  2 O  px                39     -0.156131  3 O  px         
-     7     -0.044052  1 Na px                59     -0.031823  4 C  d  1       
-    49      0.030433  4 C  px         
+    63      0.549736  5 C  px                67      0.470024  5 C  px         
+    21     -0.208352  2 O  px                35     -0.208352  3 O  px         
+    25     -0.155933  2 O  px                39     -0.155933  3 O  px         
+     7     -0.044012  1 Na px                59     -0.031778  4 C  d  1       
+    49      0.030594  4 C  px         
 
- Vector   22  Occ=0.000000D+00  E=-4.105683D-03  Symmetry=a1
-              MO Center= -6.6D-15, -1.4D-14, -2.3D+00, r^2= 9.1D+00
+ Vector   22  Occ=0.000000D+00  E=-4.116987D-03  Symmetry=a1
+              MO Center=  3.7D-15,  4.1D-15, -2.3D+00, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.145916  1 Na s                  2     -0.199971  1 Na s          
-    66     -0.190295  5 C  s                 24     -0.132828  2 O  s          
-    38     -0.132828  3 O  s                  9     -0.111628  1 Na pz         
-     6     -0.096335  1 Na s                 23      0.067326  2 O  pz         
-    37      0.067326  3 O  pz                20     -0.059921  2 O  s          
+    10      1.141916  1 Na s                  2     -0.199625  1 Na s          
+    66     -0.189333  5 C  s                 24     -0.130590  2 O  s          
+    38     -0.130590  3 O  s                  9     -0.111154  1 Na pz         
+     6     -0.093110  1 Na s                 23      0.067490  2 O  pz         
+    37      0.067490  3 O  pz                20     -0.059477  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.845904D-02  Symmetry=b1
-              MO Center= -8.7D-15,  1.0D-15, -2.0D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.857602D-02  Symmetry=b1
+              MO Center= -3.3D-15,  5.0D-16, -2.0D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.022700  1 Na px                49     -0.150375  4 C  px         
-    53     -0.148936  4 C  px                 3     -0.058917  1 Na px         
-    67      0.052039  5 C  px                 7     -0.030180  1 Na px         
+    11      1.022718  1 Na px                49     -0.150177  4 C  px         
+    53     -0.149664  4 C  px                 3     -0.058906  1 Na px         
+    67      0.052203  5 C  px                 7     -0.030179  1 Na px         
 
- Vector   24  Occ=0.000000D+00  E= 2.920213D-02  Symmetry=b2
-              MO Center=  2.8D-16,  3.5D-14, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.916757D-02  Symmetry=b2
+              MO Center=  4.3D-17, -4.3D-15, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.086498  1 Na py                24      0.112832  2 O  s          
-    38     -0.112832  3 O  s                  8     -0.090308  1 Na py         
-    50      0.052731  4 C  py                26     -0.050065  2 O  py         
-    40     -0.050065  3 O  py                 4     -0.049062  1 Na py         
-    20      0.047908  2 O  s                 22     -0.047681  2 O  py         
+    12      1.086561  1 Na py                24      0.112660  2 O  s          
+    38     -0.112660  3 O  s                  8     -0.090312  1 Na py         
+    50      0.052856  4 C  py                26     -0.050134  2 O  py         
+    40     -0.050134  3 O  py                 4     -0.049044  1 Na py         
+    20      0.047961  2 O  s                 22     -0.047730  2 O  py         
 
- Vector   25  Occ=0.000000D+00  E= 3.506713D-02  Symmetry=a1
-              MO Center=  9.6D-15, -2.1D-14, -1.7D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.526180D-02  Symmetry=a1
+              MO Center= -8.2D-16, -1.7D-16, -1.7D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.224442  1 Na pz                10      0.445467  1 Na s          
-     6     -0.357063  1 Na s                 66     -0.247159  5 C  s          
-     9     -0.231629  1 Na pz                24     -0.178490  2 O  s          
-    38     -0.178490  3 O  s                 55     -0.114294  4 C  pz         
-    52     -0.095232  4 C  s                 69     -0.094217  5 C  pz         
+    13      1.224640  1 Na pz                10      0.454212  1 Na s          
+     6     -0.356165  1 Na s                 66     -0.248824  5 C  s          
+     9     -0.231277  1 Na pz                24     -0.178211  2 O  s          
+    38     -0.178211  3 O  s                 55     -0.112372  4 C  pz         
+    52     -0.097881  4 C  s                 76      0.093730  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.260924D-02  Symmetry=b1
-              MO Center= -2.4D-15, -5.8D-16,  5.3D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.311683D-02  Symmetry=b1
+              MO Center= -1.3D-16, -2.7D-16,  5.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.636834  4 C  px                49      0.575157  4 C  px         
-    67     -0.356576  5 C  px                25     -0.342499  2 O  px         
-    39     -0.342499  3 O  px                21     -0.298826  2 O  px         
-    35     -0.298826  3 O  px                11      0.247496  1 Na px         
-    63     -0.230769  5 C  px                 7     -0.152000  1 Na px         
+    53      0.635785  4 C  px                49      0.576054  4 C  px         
+    67     -0.356387  5 C  px                25     -0.342115  2 O  px         
+    39     -0.342115  3 O  px                21     -0.298537  2 O  px         
+    35     -0.298537  3 O  px                11      0.247992  1 Na px         
+    63     -0.230198  5 C  px                 7     -0.152392  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.326178D-01  Symmetry=a1
-              MO Center=  7.2D-15,  1.1D-14, -3.0D+00, r^2= 9.5D+00
+ Vector   27  Occ=0.000000D+00  E= 1.325262D-01  Symmetry=a1
+              MO Center=  8.2D-16,  6.7D-15, -3.0D+00, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.983036  1 Na s                 10     -1.705540  1 Na s          
-     9     -0.417031  1 Na pz                13      0.368149  1 Na pz         
-    66      0.133407  5 C  s                 76     -0.096417  6 H  s          
-    78     -0.096417  7 H  s                 23      0.075333  2 O  pz         
-    37      0.075333  3 O  pz                 5      0.074698  1 Na pz         
+     6      1.980739  1 Na s                 10     -1.705472  1 Na s          
+     9     -0.422746  1 Na pz                13      0.369643  1 Na pz         
+    66      0.130399  5 C  s                 76     -0.093269  6 H  s          
+    78     -0.093269  7 H  s                  5      0.075576  1 Na pz         
+    23      0.074822  2 O  pz                37      0.074822  3 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.501253D-01  Symmetry=a1
-              MO Center=  5.0D-16,  3.9D-17,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.503467D-01  Symmetry=a1
+              MO Center= -2.2D-16, -2.1D-14,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.824689  5 C  s                 76     -1.410590  6 H  s          
-    78     -1.410590  7 H  s                 69      0.696278  5 C  pz         
-    10      0.382073  1 Na s                 13      0.251952  1 Na pz         
-    65      0.245080  5 C  pz                 6     -0.234223  1 Na s          
-    62      0.175465  5 C  s                 61     -0.121261  5 C  s          
+    66      1.827164  5 C  s                 76     -1.409401  6 H  s          
+    78     -1.409401  7 H  s                 69      0.691194  5 C  pz         
+    10      0.377938  1 Na s                 13      0.252429  1 Na pz         
+    65      0.245650  5 C  pz                 6     -0.228545  1 Na s          
+    62      0.175238  5 C  s                 61     -0.121314  5 C  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.676667D-01  Symmetry=b2
-              MO Center=  5.1D-16, -1.2D-15,  9.4D-01, r^2= 9.5D+00
+ Vector   29  Occ=0.000000D+00  E= 1.678479D-01  Symmetry=b2
+              MO Center=  1.0D-17,  1.2D-14,  9.4D-01, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.267330  6 H  s                 78     -1.267330  7 H  s          
-    68      1.151586  5 C  py                 8      0.850389  1 Na py         
-    12     -0.484631  1 Na py                64      0.333367  5 C  py         
-    54     -0.150476  4 C  py                 4     -0.134244  1 Na py         
-    50      0.106221  4 C  py                24      0.067402  2 O  s          
+    76      1.267990  6 H  s                 78     -1.267990  7 H  s          
+    68      1.153110  5 C  py                 8      0.851813  1 Na py         
+    12     -0.485187  1 Na py                64      0.333000  5 C  py         
+    54     -0.151744  4 C  py                 4     -0.134406  1 Na py         
+    50      0.106302  4 C  py                24      0.067118  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.770228D-01  Symmetry=b1
-              MO Center=  1.0D-15,  1.6D-15, -2.0D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.771898D-01  Symmetry=b1
+              MO Center= -4.6D-16, -7.7D-17, -2.0D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.380634  1 Na px                11     -0.862052  1 Na px         
-     3     -0.222583  1 Na px                25     -0.092963  2 O  px         
-    39     -0.092963  3 O  px                21     -0.089822  2 O  px         
-    35     -0.089822  3 O  px                53      0.060549  4 C  px         
-    63      0.040780  5 C  px                49      0.027646  4 C  px         
+     7      1.380638  1 Na px                11     -0.861970  1 Na px         
+     3     -0.222582  1 Na px                25     -0.092897  2 O  px         
+    39     -0.092897  3 O  px                21     -0.089805  2 O  px         
+    35     -0.089805  3 O  px                53      0.060264  4 C  px         
+    63      0.040635  5 C  px                49      0.027953  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 1.992569D-01  Symmetry=b2
-              MO Center= -1.2D-15, -6.0D-15, -5.0D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 1.994429D-01  Symmetry=b2
+              MO Center=  1.5D-16,  6.8D-15, -4.9D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.165962  1 Na py                76     -1.022829  6 H  s          
-    78      1.022829  7 H  s                 68     -0.904472  5 C  py         
-    12     -0.698970  1 Na py                64     -0.273474  5 C  py         
-     4     -0.176355  1 Na py                54      0.166275  4 C  py         
-    24      0.161086  2 O  s                 38     -0.161086  3 O  s          
+     8      1.165142  1 Na py                76     -1.026133  6 H  s          
+    78      1.026133  7 H  s                 68     -0.908363  5 C  py         
+    12     -0.698689  1 Na py                64     -0.273908  5 C  py         
+     4     -0.176180  1 Na py                54      0.169061  4 C  py         
+    24      0.162799  2 O  s                 38     -0.162799  3 O  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.325972D-01  Symmetry=a1
-              MO Center= -2.1D-16,  8.2D-16, -1.0D+00, r^2= 8.1D+00
+ Vector   32  Occ=0.000000D+00  E= 2.326378D-01  Symmetry=a1
+              MO Center= -4.0D-16, -7.3D-15, -1.0D+00, r^2= 8.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.485120  1 Na pz                52      1.280432  4 C  s          
-    66     -1.194035  5 C  s                 69      0.894967  5 C  pz         
-     6      0.878378  1 Na s                 55      0.851741  4 C  pz         
-    13     -0.732429  1 Na pz                10     -0.497579  1 Na s          
-    24     -0.335164  2 O  s                 38     -0.335164  3 O  s          
+     9      1.485826  1 Na pz                52      1.271692  4 C  s          
+    66     -1.194417  5 C  s                 69      0.893270  5 C  pz         
+     6      0.887687  1 Na s                 55      0.854546  4 C  pz         
+    13     -0.732730  1 Na pz                10     -0.503445  1 Na s          
+    24     -0.332628  2 O  s                 38     -0.332628  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.806811D-01  Symmetry=a1
-              MO Center=  6.1D-16, -5.0D-16,  9.5D-01, r^2= 5.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.807514D-01  Symmetry=a1
+              MO Center=  1.4D-17, -1.3D-16,  9.6D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.936474  4 C  s                 69      1.935418  5 C  pz         
-    66     -1.529120  5 C  s                 55      1.147307  4 C  pz         
-     9     -0.657679  1 Na pz                 6     -0.383150  1 Na s          
-    76     -0.370448  6 H  s                 78     -0.370448  7 H  s          
-    27     -0.356364  2 O  pz                41     -0.356364  3 O  pz         
+    52      2.933758  4 C  s                 69      1.940352  5 C  pz         
+    66     -1.533720  5 C  s                 55      1.154843  4 C  pz         
+     9     -0.652175  1 Na pz                 6     -0.382763  1 Na s          
+    76     -0.369444  6 H  s                 78     -0.369444  7 H  s          
+    27     -0.355626  2 O  pz                41     -0.355626  3 O  pz         
 
- Vector   34  Occ=0.000000D+00  E= 3.713229D-01  Symmetry=a1
-              MO Center= -8.9D-16, -1.2D-13, -4.7D-02, r^2= 3.7D+00
+ Vector   34  Occ=0.000000D+00  E= 3.716382D-01  Symmetry=a1
+              MO Center=  2.0D-16, -6.0D-14, -4.6D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.952446  4 C  pz                52     -1.417061  4 C  s          
-    66     -1.044219  5 C  s                 24      1.037057  2 O  s          
-    38      1.037057  3 O  s                 69      1.011617  5 C  pz         
-    26      0.765528  2 O  py                40     -0.765528  3 O  py         
-    51      0.417575  4 C  pz                10      0.304888  1 Na s          
+    55      1.945748  4 C  pz                52     -1.418456  4 C  s          
+    24      1.035304  2 O  s                 38      1.035304  3 O  s          
+    66     -1.037968  5 C  s                 69      1.006210  5 C  pz         
+    26      0.764934  2 O  py                40     -0.764934  3 O  py         
+    51      0.416914  4 C  pz                10      0.303252  1 Na s          
 
- Vector   35  Occ=0.000000D+00  E= 3.824207D-01  Symmetry=b2
-              MO Center= -4.7D-17,  1.3D-13,  6.1D-01, r^2= 4.7D+00
+ Vector   35  Occ=0.000000D+00  E= 3.829601D-01  Symmetry=b2
+              MO Center=  4.2D-17,  7.5D-14,  6.1D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.588684  4 C  py                24      1.554984  2 O  s          
-    38     -1.554984  3 O  s                 68     -0.992038  5 C  py         
-    76     -0.779569  6 H  s                 78      0.779569  7 H  s          
-    26      0.495030  2 O  py                40      0.495030  3 O  py         
-    27      0.466676  2 O  pz                41     -0.466676  3 O  pz         
+    54      2.585791  4 C  py                24      1.554141  2 O  s          
+    38     -1.554141  3 O  s                 68     -0.991923  5 C  py         
+    76     -0.777828  6 H  s                 78      0.777828  7 H  s          
+    26      0.495658  2 O  py                40      0.495658  3 O  py         
+    27      0.465811  2 O  pz                41     -0.465811  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.132331D-01  Symmetry=a2
-              MO Center=  5.9D-16, -9.0D-16, -2.0D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.133580D-01  Symmetry=a2
+              MO Center= -2.2D-16,  1.0D-15, -2.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.996803  1 Na d -2              21      0.094443  2 O  px         
-    35     -0.094443  3 O  px         
+    14      0.996818  1 Na d -2              21      0.094632  2 O  px         
+    35     -0.094632  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.167960D-01  Symmetry=b1
-              MO Center=  4.4D-17,  2.9D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.169316D-01  Symmetry=b1
+              MO Center= -3.1D-15,  3.1D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.961195  1 Na d  1              53     -0.252384  4 C  px         
-    49      0.221666  4 C  px                21      0.137652  2 O  px         
-    35      0.137652  3 O  px                25      0.096278  2 O  px         
-    39      0.096278  3 O  px                67      0.073963  5 C  px         
-    63     -0.034267  5 C  px                31     -0.029255  2 O  d  1       
+    17      0.961906  1 Na d  1              53     -0.249671  4 C  px         
+    49      0.219988  4 C  px                21      0.137790  2 O  px         
+    35      0.137790  3 O  px                25      0.096257  2 O  px         
+    39      0.096257  3 O  px                67      0.073916  5 C  px         
+    63     -0.035033  5 C  px                31     -0.029227  2 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.198802D-01  Symmetry=a1
-              MO Center= -4.6D-16, -6.7D-15, -1.6D+00, r^2= 4.1D+00
+ Vector   38  Occ=0.000000D+00  E= 4.200941D-01  Symmetry=a1
+              MO Center=  3.6D-15, -9.1D-15, -1.6D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.922605  1 Na d  2              55      0.732621  4 C  pz         
-    69      0.686221  5 C  pz                66     -0.541836  5 C  s          
-    24      0.327050  2 O  s                 38      0.327050  3 O  s          
-    51      0.254910  4 C  pz                26      0.245450  2 O  py         
-    40     -0.245450  3 O  py                16      0.242771  1 Na d  0       
+    18      0.922733  1 Na d  2              55      0.731329  4 C  pz         
+    69      0.684600  5 C  pz                66     -0.539787  5 C  s          
+    24      0.326521  2 O  s                 38      0.326521  3 O  s          
+    51      0.254222  4 C  pz                26      0.245327  2 O  py         
+    40     -0.245327  3 O  py                16      0.242556  1 Na d  0       
 
- Vector   39  Occ=0.000000D+00  E= 5.371708D-01  Symmetry=b2
-              MO Center= -2.5D-16, -2.5D-14, -1.5D+00, r^2= 4.3D+00
+ Vector   39  Occ=0.000000D+00  E= 5.373696D-01  Symmetry=b2
+              MO Center=  2.6D-17, -2.3D-14, -1.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.156631  1 Na d -1              54     -1.017965  4 C  py         
-     8      0.407018  1 Na py                27     -0.404178  2 O  pz         
-    41      0.404178  3 O  pz                24     -0.267105  2 O  s          
-    38      0.267105  3 O  s                 23     -0.245651  2 O  pz         
-    37      0.245651  3 O  pz                76      0.228419  6 H  s          
+    15      1.157032  1 Na d -1              54     -1.021459  4 C  py         
+     8      0.408509  1 Na py                27     -0.405782  2 O  pz         
+    41      0.405782  3 O  pz                24     -0.268374  2 O  s          
+    38      0.268374  3 O  s                 23     -0.246190  2 O  pz         
+    37      0.246190  3 O  pz                76      0.229978  6 H  s          
 
- Vector   40  Occ=0.000000D+00  E= 5.378009D-01  Symmetry=b1
-              MO Center= -4.7D-16, -2.4D-16,  1.9D+00, r^2= 2.5D+00
+ Vector   40  Occ=0.000000D+00  E= 5.383883D-01  Symmetry=b1
+              MO Center=  1.1D-16,  8.0D-17,  1.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67     -1.011482  5 C  px                63      0.979439  5 C  px         
-    49      0.366408  4 C  px                53     -0.251240  4 C  px         
-    11      0.148927  1 Na px                17     -0.092741  1 Na d  1       
-     7     -0.061956  1 Na px                21      0.048368  2 O  px         
-    35      0.048368  3 O  px                73      0.028027  5 C  d  1       
+    67     -1.015450  5 C  px                63      0.981159  5 C  px         
+    49      0.362190  4 C  px                53     -0.244100  4 C  px         
+    11      0.148425  1 Na px                17     -0.090029  1 Na d  1       
+     7     -0.062347  1 Na px                21      0.048683  2 O  px         
+    35      0.048683  3 O  px                73      0.028042  5 C  d  1       
 
- Vector   41  Occ=0.000000D+00  E= 5.615049D-01  Symmetry=a1
-              MO Center= -2.0D-16,  3.1D-14, -1.1D+00, r^2= 4.6D+00
+ Vector   41  Occ=0.000000D+00  E= 5.616025D-01  Symmetry=a1
+              MO Center= -2.8D-16,  3.1D-14, -1.0D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.091125  1 Na d  0               9      0.948700  1 Na pz         
-    69      0.805529  5 C  pz                 6      0.720660  1 Na s          
-    55      0.560412  4 C  pz                48     -0.407445  4 C  s          
-    18     -0.362353  1 Na d  2              52      0.294002  4 C  s          
-    27      0.292021  2 O  pz                41      0.292021  3 O  pz         
+    16      1.090348  1 Na d  0               9      0.954422  1 Na pz         
+    69      0.818928  5 C  pz                 6      0.725347  1 Na s          
+    55      0.570801  4 C  pz                48     -0.407518  4 C  s          
+    18     -0.362462  1 Na d  2              52      0.300595  4 C  s          
+    66     -0.296120  5 C  s                 27      0.291524  2 O  pz         
 
- Vector   42  Occ=0.000000D+00  E= 5.852287D-01  Symmetry=a1
-              MO Center= -5.7D-16,  5.1D-15,  1.8D+00, r^2= 2.8D+00
+ Vector   42  Occ=0.000000D+00  E= 5.851197D-01  Symmetry=a1
+              MO Center= -6.2D-17,  6.3D-15,  1.7D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.457914  5 C  pz                52      1.083543  4 C  s          
-    65     -0.824098  5 C  pz                55      0.599848  4 C  pz         
-    51     -0.593510  4 C  pz                75     -0.302995  6 H  s          
-    77     -0.302995  7 H  s                 16     -0.213609  1 Na d  0       
-    66     -0.206746  5 C  s                 76     -0.144361  6 H  s          
+    69      1.439974  5 C  pz                52      1.074355  4 C  s          
+    65     -0.820993  5 C  pz                51     -0.596716  4 C  pz         
+    55      0.587099  4 C  pz                75     -0.302618  6 H  s          
+    77     -0.302618  7 H  s                 16     -0.227475  1 Na d  0       
+    66     -0.193808  5 C  s                 76     -0.141274  6 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.418880D-01  Symmetry=b2
-              MO Center= -2.3D-16,  1.9D-14,  6.2D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.424159D-01  Symmetry=b2
+              MO Center= -6.0D-17,  1.9D-14,  6.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.187205  4 C  py                50     -1.047212  4 C  py         
-    24      0.429886  2 O  s                 38     -0.429886  3 O  s          
-    68      0.257378  5 C  py                22     -0.252284  2 O  py         
-    36     -0.252284  3 O  py                76      0.220089  6 H  s          
-    78     -0.220089  7 H  s                 57     -0.132070  4 C  d -1       
+    54      1.196246  4 C  py                50     -1.046985  4 C  py         
+    24      0.433949  2 O  s                 38     -0.433949  3 O  s          
+    22     -0.252175  2 O  py                36     -0.252175  3 O  py         
+    68      0.252259  5 C  py                76      0.217592  6 H  s          
+    78     -0.217592  7 H  s                 57     -0.131844  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.631735D-01  Symmetry=b1
-              MO Center=  1.4D-16, -4.0D-16,  7.7D-01, r^2= 3.4D+00
+ Vector   44  Occ=0.000000D+00  E= 6.642952D-01  Symmetry=b1
+              MO Center= -3.5D-16, -6.2D-16,  7.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.649065  4 C  px                49     -0.914505  4 C  px         
-    67     -0.906673  5 C  px                63      0.384696  5 C  px         
-    17      0.373130  1 Na d  1              25     -0.205449  2 O  px         
-    39     -0.205449  3 O  px                 7     -0.168508  1 Na px         
-    28     -0.050305  2 O  d -2              42      0.050305  3 O  d -2       
+    53      1.650567  4 C  px                49     -0.916114  4 C  px         
+    67     -0.902189  5 C  px                63      0.380356  5 C  px         
+    17      0.372666  1 Na d  1              25     -0.205109  2 O  px         
+    39     -0.205109  3 O  px                 7     -0.169009  1 Na px         
+    28     -0.050340  2 O  d -2              42      0.050340  3 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 6.860354D-01  Symmetry=a1
-              MO Center=  2.7D-16, -2.6D-14,  1.3D+00, r^2= 3.2D+00
+ Vector   45  Occ=0.000000D+00  E= 6.866509D-01  Symmetry=a1
+              MO Center=  2.0D-16, -2.4D-14,  1.3D+00, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.319205  4 C  s                 66      0.977495  5 C  s          
-    48     -0.958422  4 C  s                 62     -0.920549  5 C  s          
-    75     -0.426169  6 H  s                 77     -0.426169  7 H  s          
-    65      0.315945  5 C  pz                10     -0.274424  1 Na s          
-    16     -0.262164  1 Na d  0              13     -0.253830  1 Na pz         
+    52      1.307835  4 C  s                 66      0.986731  5 C  s          
+    48     -0.956593  4 C  s                 62     -0.920810  5 C  s          
+    75     -0.426068  6 H  s                 77     -0.426068  7 H  s          
+    65      0.318929  5 C  pz                10     -0.274075  1 Na s          
+    16     -0.263218  1 Na d  0              13     -0.253369  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.305870D-01  Symmetry=b2
-              MO Center= -7.8D-17,  3.5D-14,  2.0D+00, r^2= 3.0D+00
+ Vector   46  Occ=0.000000D+00  E= 8.311402D-01  Symmetry=b2
+              MO Center= -1.3D-17,  4.2D-15,  2.0D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.598343  5 C  py                54     -2.555917  4 C  py         
-    76      1.979051  6 H  s                 78     -1.979051  7 H  s          
-    64     -1.151748  5 C  py                24     -1.132033  2 O  s          
-    38      1.132033  3 O  s                 27     -0.402865  2 O  pz         
-    41      0.402865  3 O  pz                26     -0.335695  2 O  py         
+    68      3.598052  5 C  py                54     -2.547351  4 C  py         
+    76      1.980233  6 H  s                 78     -1.980233  7 H  s          
+    64     -1.152687  5 C  py                24     -1.127892  2 O  s          
+    38      1.127892  3 O  s                 27     -0.401550  2 O  pz         
+    41      0.401550  3 O  pz                26     -0.335414  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 8.931500D-01  Symmetry=a1
-              MO Center=  2.7D-16,  1.0D-13,  6.1D-01, r^2= 4.3D+00
+ Vector   47  Occ=0.000000D+00  E= 8.940921D-01  Symmetry=a1
+              MO Center=  1.4D-16,  1.5D-15,  6.3D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.621421  4 C  s                 55     -2.090825  4 C  pz         
-    48     -1.187659  4 C  s                  9     -1.162624  1 Na pz         
-    24     -1.107665  2 O  s                 38     -1.107665  3 O  s          
-     6     -0.939413  1 Na s                 16     -0.765627  1 Na d  0       
-    66      0.722762  5 C  s                 76     -0.623060  6 H  s          
+    52      3.611699  4 C  s                 55     -2.069052  4 C  pz         
+    48     -1.187348  4 C  s                  9     -1.158357  1 Na pz         
+    24     -1.099307  2 O  s                 38     -1.099307  3 O  s          
+     6     -0.936711  1 Na s                 16     -0.761063  1 Na d  0       
+    66      0.741071  5 C  s                 76     -0.636560  6 H  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.350664D-01  Symmetry=a1
-              MO Center= -2.8D-17, -3.7D-14,  1.5D+00, r^2= 4.7D+00
+ Vector   48  Occ=0.000000D+00  E= 9.352526D-01  Symmetry=a1
+              MO Center= -4.6D-18, -3.2D-13,  1.5D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.031478  4 C  pz                69      1.382416  5 C  pz         
-    62     -1.152153  5 C  s                 76     -1.146214  6 H  s          
-    78     -1.146214  7 H  s                  9      0.939820  1 Na pz         
-     6      0.808657  1 Na s                 24      0.664352  2 O  s          
-    38      0.664352  3 O  s                 16      0.651883  1 Na d  0       
+    55      3.061882  4 C  pz                69      1.380008  5 C  pz         
+    62     -1.148195  5 C  s                 76     -1.138020  6 H  s          
+    78     -1.138020  7 H  s                  9      0.955908  1 Na pz         
+     6      0.823192  1 Na s                 24      0.672551  2 O  s          
+    38      0.672551  3 O  s                 16      0.661442  1 Na d  0       
 
- Vector   49  Occ=0.000000D+00  E= 9.388588D-01  Symmetry=b2
-              MO Center=  1.3D-16, -2.1D-13,  7.4D-01, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.394184D-01  Symmetry=b2
+              MO Center= -1.5D-15,  2.7D-13,  7.3D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.787342  4 C  py                26      0.913671  2 O  py         
-    40      0.913671  3 O  py                24      0.812353  2 O  s          
-    38     -0.812353  3 O  s                 68     -0.698880  5 C  py         
-    75     -0.542036  6 H  s                 77      0.542036  7 H  s          
-    27      0.499342  2 O  pz                41     -0.499342  3 O  pz         
+    54      1.784251  4 C  py                26      0.915330  2 O  py         
+    40      0.915330  3 O  py                24      0.810447  2 O  s          
+    38     -0.810447  3 O  s                 68     -0.698745  5 C  py         
+    75     -0.540425  6 H  s                 77      0.540425  7 H  s          
+    27      0.499621  2 O  pz                41     -0.499621  3 O  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.565583D-01  Symmetry=a1
-              MO Center=  5.3D-16,  1.5D-13,  4.0D-02, r^2= 4.2D+00
+ Vector   50  Occ=0.000000D+00  E= 9.567110D-01  Symmetry=a1
+              MO Center= -5.9D-18,  6.5D-14,  4.6D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.423135  4 C  s                 66     -2.115327  5 C  s          
-    26     -1.030574  2 O  py                40      1.030574  3 O  py         
-    55      0.817298  4 C  pz                62      0.620886  5 C  s          
-    69      0.621890  5 C  pz                22      0.575750  2 O  py         
-    36     -0.575750  3 O  py                 6      0.430736  1 Na s          
+    52      2.441874  4 C  s                 66     -2.121145  5 C  s          
+    26     -1.033758  2 O  py                40      1.033758  3 O  py         
+    55      0.800106  4 C  pz                62      0.627829  5 C  s          
+    69      0.619838  5 C  pz                22      0.576179  2 O  py         
+    36     -0.576179  3 O  py                24     -0.428543  2 O  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.832753D-01  Symmetry=a2
-              MO Center=  2.1D-16, -9.6D-16, -1.4D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.835676D-01  Symmetry=a2
+              MO Center=  1.4D-15, -1.9D-14, -1.4D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.803408  2 O  px                39     -0.803408  3 O  px         
-    21     -0.676805  2 O  px                35      0.676805  3 O  px         
-    14      0.215167  1 Na d -2              70     -0.050956  5 C  d -2       
-    28     -0.031450  2 O  d -2              42     -0.031450  3 O  d -2       
+    25      0.803419  2 O  px                39     -0.803419  3 O  px         
+    21     -0.676817  2 O  px                35      0.676817  3 O  px         
+    14      0.215514  1 Na d -2              70     -0.050949  5 C  d -2       
+    28     -0.031497  2 O  d -2              42     -0.031497  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.080631D+00  Symmetry=b2
-              MO Center= -9.0D-17,  7.2D-14,  9.0D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.081744D+00  Symmetry=b2
+              MO Center=  2.6D-16,  6.5D-14,  9.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.343836  4 C  py                68     -1.713574  5 C  py         
-    24      0.898601  2 O  s                 38     -0.898601  3 O  s          
-    75     -0.609310  6 H  s                 77      0.609310  7 H  s          
-    26     -0.477301  2 O  py                40     -0.477301  3 O  py         
-    22      0.408100  2 O  py                36      0.408100  3 O  py         
+    54      2.353738  4 C  py                68     -1.723867  5 C  py         
+    24      0.902579  2 O  s                 38     -0.902579  3 O  s          
+    75     -0.610822  6 H  s                 77      0.610822  7 H  s          
+    26     -0.473814  2 O  py                40     -0.473814  3 O  py         
+    22      0.407270  2 O  py                36      0.407270  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.092790D+00  Symmetry=a1
-              MO Center=  7.7D-16, -9.5D-14,  1.2D+00, r^2= 3.9D+00
+ Vector   53  Occ=0.000000D+00  E= 1.093127D+00  Symmetry=a1
+              MO Center= -1.6D-16, -7.8D-14,  1.2D+00, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.468654  5 C  s                 55     -4.913078  4 C  pz         
-    52     -3.266672  4 C  s                 69     -1.958451  5 C  pz         
-    62     -1.464617  5 C  s                 48      1.048781  4 C  s          
-     9     -0.848892  1 Na pz                 6     -0.779130  1 Na s          
-    26     -0.701553  2 O  py                40      0.701553  3 O  py         
+    66      6.467162  5 C  s                 55     -4.911374  4 C  pz         
+    52     -3.263337  4 C  s                 69     -1.961013  5 C  pz         
+    62     -1.465182  5 C  s                 48      1.049452  4 C  s          
+     9     -0.851126  1 Na pz                 6     -0.782050  1 Na s          
+    26     -0.702827  2 O  py                40      0.702827  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.109129D+00  Symmetry=b1
-              MO Center= -4.3D-16,  1.2D-15, -2.5D-02, r^2= 3.1D+00
+ Vector   54  Occ=0.000000D+00  E= 1.109372D+00  Symmetry=b1
+              MO Center=  1.3D-16,  1.9D-14, -2.4D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.059097  2 O  px                39      1.059097  3 O  px         
-    53     -0.825134  4 C  px                21     -0.662239  2 O  px         
-    35     -0.662239  3 O  px                17      0.262659  1 Na d  1       
-     7     -0.199156  1 Na px                67      0.146663  5 C  px         
-    49      0.111068  4 C  px                73     -0.065346  5 C  d  1       
+    25      1.059137  2 O  px                39      1.059137  3 O  px         
+    53     -0.825357  4 C  px                21     -0.662196  2 O  px         
+    35     -0.662196  3 O  px                17      0.262550  1 Na d  1       
+     7     -0.199418  1 Na px                67      0.146386  5 C  px         
+    49      0.111545  4 C  px                73     -0.065111  5 C  d  1       
 
- Vector   55  Occ=0.000000D+00  E= 1.178297D+00  Symmetry=a1
-              MO Center= -6.6D-17, -1.4D-14,  1.9D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.178619D+00  Symmetry=a1
+              MO Center=  7.8D-18, -1.2D-14,  1.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.832012  4 C  s                 27     -1.247721  2 O  pz         
-    41     -1.247721  3 O  pz                 6     -0.889762  1 Na s          
-     9     -0.853846  1 Na pz                24     -0.701805  2 O  s          
-    38     -0.701805  3 O  s                 23      0.603608  2 O  pz         
-    37      0.603608  3 O  pz                55     -0.546936  4 C  pz         
+    52      1.843860  4 C  s                 27     -1.248820  2 O  pz         
+    41     -1.248820  3 O  pz                 6     -0.888962  1 Na s          
+     9     -0.852032  1 Na pz                24     -0.698578  2 O  s          
+    38     -0.698578  3 O  s                 23      0.603726  2 O  pz         
+    37      0.603726  3 O  pz                55     -0.529980  4 C  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.325951D+00  Symmetry=b2
-              MO Center= -3.6D-17,  7.9D-15, -1.2D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.326338D+00  Symmetry=b2
+              MO Center= -1.3D-17,  1.3D-14, -1.2D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.417853  2 O  pz                41     -1.417853  3 O  pz         
-    54      1.166088  4 C  py                 8     -0.700561  1 Na py         
-    15     -0.670396  1 Na d -1              23     -0.650735  2 O  pz         
-    37      0.650735  3 O  pz                68      0.585839  5 C  py         
-    24      0.438059  2 O  s                 38     -0.438059  3 O  s          
+    27      1.417728  2 O  pz                41     -1.417728  3 O  pz         
+    54      1.163231  4 C  py                 8     -0.701677  1 Na py         
+    15     -0.670685  1 Na d -1              23     -0.650820  2 O  pz         
+    37      0.650820  3 O  pz                68      0.589203  5 C  py         
+    24      0.436031  2 O  s                 38     -0.436031  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.374406D+00  Symmetry=b1
-              MO Center= -4.4D-17,  6.9D-14,  9.8D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.374955D+00  Symmetry=b1
+              MO Center=  7.5D-17,  7.1D-14,  9.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.605584  4 C  d  1              73     -0.536230  5 C  d  1       
-    53      0.291993  4 C  px                28      0.226763  2 O  d -2       
-    42     -0.226763  3 O  d -2              25     -0.127393  2 O  px         
-    39     -0.127393  3 O  px                17      0.118502  1 Na d  1       
-    63      0.115694  5 C  px                49     -0.099301  4 C  px         
+    59      0.605503  4 C  d  1              73     -0.536446  5 C  d  1       
+    53      0.291875  4 C  px                28      0.226683  2 O  d -2       
+    42     -0.226683  3 O  d -2              25     -0.126648  2 O  px         
+    39     -0.126648  3 O  px                17      0.118953  1 Na d  1       
+    63      0.115672  5 C  px                49     -0.099435  4 C  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.441220D+00  Symmetry=a2
-              MO Center= -8.8D-17, -8.6D-15,  4.2D-01, r^2= 1.6D+00
+ Vector   58  Occ=0.000000D+00  E= 1.441585D+00  Symmetry=a2
+              MO Center= -3.6D-18, -1.1D-14,  4.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.595206  4 C  d -2              28     -0.284612  2 O  d -2       
-    42     -0.284612  3 O  d -2              70      0.280929  5 C  d -2       
-    31      0.256699  2 O  d  1              45     -0.256699  3 O  d  1       
-    25      0.140793  2 O  px                39     -0.140793  3 O  px         
-    14      0.084934  1 Na d -2              21      0.048501  2 O  px         
+    56      0.595070  4 C  d -2              28     -0.284844  2 O  d -2       
+    42     -0.284844  3 O  d -2              70      0.280966  5 C  d -2       
+    31      0.256611  2 O  d  1              45     -0.256611  3 O  d  1       
+    25      0.140666  2 O  px                39     -0.140666  3 O  px         
+    14      0.085001  1 Na d -2              21      0.048480  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.652395D+00  Symmetry=a2
-              MO Center=  8.5D-17,  5.5D-15,  1.9D+00, r^2= 1.0D+00
+ Vector   59  Occ=0.000000D+00  E= 1.652684D+00  Symmetry=a2
+              MO Center=  3.5D-17,  6.9D-15,  1.9D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.953404  5 C  d -2              28      0.140964  2 O  d -2       
-    42      0.140964  3 O  d -2              56     -0.115772  4 C  d -2       
-    31     -0.103104  2 O  d  1              45      0.103104  3 O  d  1       
+    70      0.953395  5 C  d -2              28      0.141051  2 O  d -2       
+    42      0.141051  3 O  d -2              56     -0.115772  4 C  d -2       
+    31     -0.103020  2 O  d  1              45      0.103020  3 O  d  1       
     21     -0.058158  2 O  px                35      0.058158  3 O  px         
-    25      0.039275  2 O  px                39     -0.039275  3 O  px         
+    25      0.039306  2 O  px                39     -0.039306  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.728210D+00  Symmetry=a1
-              MO Center=  1.5D-16, -5.6D-14, -1.4D-01, r^2= 2.9D+00
+ Vector   60  Occ=0.000000D+00  E= 1.728558D+00  Symmetry=a1
+              MO Center=  1.4D-16, -3.9D-14, -1.4D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.384928  2 O  s                 38      2.384928  3 O  s          
-    55      1.617537  4 C  pz                20     -1.077976  2 O  s          
-    34     -1.077976  3 O  s                 26      0.881149  2 O  py         
-    40     -0.881149  3 O  py                 9     -0.870453  1 Na pz         
-     6     -0.819995  1 Na s                 52     -0.758542  4 C  s          
+    24      2.387262  2 O  s                 38      2.387262  3 O  s          
+    55      1.610082  4 C  pz                20     -1.079826  2 O  s          
+    34     -1.079826  3 O  s                 26      0.881727  2 O  py         
+    40     -0.881727  3 O  py                 9     -0.872157  1 Na pz         
+     6     -0.822009  1 Na s                 52     -0.766267  4 C  s          
 
- Vector   61  Occ=0.000000D+00  E= 1.769138D+00  Symmetry=a1
-              MO Center= -5.8D-17,  7.2D-14,  6.2D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.769865D+00  Symmetry=a1
+              MO Center= -3.0D-17,  7.8D-14,  6.2D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.631071  4 C  s                 66     -1.135978  5 C  s          
-    24     -1.102432  2 O  s                 38     -1.102432  3 O  s          
-    55      0.748973  4 C  pz                48     -0.589742  4 C  s          
-    20      0.540069  2 O  s                 34      0.540069  3 O  s          
-    27     -0.407991  2 O  pz                41     -0.407991  3 O  pz         
+    52      2.631131  4 C  s                 66     -1.138545  5 C  s          
+    24     -1.093977  2 O  s                 38     -1.093977  3 O  s          
+    55      0.755927  4 C  pz                48     -0.592369  4 C  s          
+    20      0.536243  2 O  s                 34      0.536243  3 O  s          
+    27     -0.410145  2 O  pz                41     -0.410145  3 O  pz         
 
- Vector   62  Occ=0.000000D+00  E= 1.833097D+00  Symmetry=b2
-              MO Center= -1.2D-17,  2.2D-13,  1.5D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.833382D+00  Symmetry=b2
+              MO Center=  5.9D-18,  2.1D-13,  1.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.558371  2 O  d  0              44     -0.558371  3 O  d  0       
-    68      0.481556  5 C  py                57     -0.477896  4 C  d -1       
-    24      0.360959  2 O  s                 38     -0.360959  3 O  s          
-    22      0.274924  2 O  py                36      0.274924  3 O  py         
-    15      0.263685  1 Na d -1               8      0.228636  1 Na py         
+    30      0.558426  2 O  d  0              44     -0.558426  3 O  d  0       
+    68      0.487812  5 C  py                57     -0.477605  4 C  d -1       
+    24      0.353400  2 O  s                 38     -0.353400  3 O  s          
+    22      0.275273  2 O  py                36      0.275273  3 O  py         
+    15      0.262860  1 Na d -1               8      0.228229  1 Na py         
 
- Vector   63  Occ=0.000000D+00  E= 1.856621D+00  Symmetry=a2
-              MO Center=  9.5D-16,  2.1D-11, -4.1D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.856970D+00  Symmetry=a2
+              MO Center=  7.9D-16,  2.0D-11, -4.0D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.546376  2 O  d  1              45     -0.546376  3 O  d  1       
-    28      0.453790  2 O  d -2              42      0.453790  3 O  d -2       
-    14      0.112974  1 Na d -2              25      0.079740  2 O  px         
-    39     -0.079740  3 O  px                21     -0.052592  2 O  px         
-    35      0.052592  3 O  px         
+    31      0.546585  2 O  d  1              45     -0.546585  3 O  d  1       
+    28      0.453546  2 O  d -2              42      0.453546  3 O  d -2       
+    14      0.113227  1 Na d -2              25      0.079758  2 O  px         
+    39     -0.079758  3 O  px                21     -0.052574  2 O  px         
+    35      0.052574  3 O  px         
 
- Vector   64  Occ=0.000000D+00  E= 1.858528D+00  Symmetry=b1
-              MO Center= -3.4D-17, -2.1D-11,  3.0D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.859030D+00  Symmetry=b1
+              MO Center= -1.7D-17, -2.0D-11,  3.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.594588  2 O  d  1              45      0.594588  3 O  d  1       
-    73      0.438896  5 C  d  1              28      0.239076  2 O  d -2       
-    42     -0.239076  3 O  d -2              17      0.190540  1 Na d  1       
-    67      0.144611  5 C  px                59      0.142593  4 C  d  1       
-    53     -0.130457  4 C  px                 7     -0.125360  1 Na px         
+    31      0.594836  2 O  d  1              45      0.594836  3 O  d  1       
+    73      0.438447  5 C  d  1              28      0.238879  2 O  d -2       
+    42     -0.238879  3 O  d -2              17      0.190810  1 Na d  1       
+    67      0.144369  5 C  px                59      0.142766  4 C  d  1       
+    53     -0.129951  4 C  px                 7     -0.125631  1 Na px         
 
- Vector   65  Occ=0.000000D+00  E= 1.896811D+00  Symmetry=b2
-              MO Center= -7.5D-16,  1.1D-13,  8.3D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.897056D+00  Symmetry=b2
+              MO Center= -7.6D-16,  7.3D-14,  8.2D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.381191  4 C  py                24      3.187099  2 O  s          
-    38     -3.187099  3 O  s                 68     -1.543298  5 C  py         
-    20     -1.135812  2 O  s                 34      1.135812  3 O  s          
-    26      0.745198  2 O  py                40      0.745198  3 O  py         
-    76     -0.529749  6 H  s                 78      0.529749  7 H  s          
+    54      3.374429  4 C  py                24      3.183536  2 O  s          
+    38     -3.183536  3 O  s                 68     -1.540329  5 C  py         
+    20     -1.135134  2 O  s                 34      1.135134  3 O  s          
+    26      0.744612  2 O  py                40      0.744612  3 O  py         
+    76     -0.528614  6 H  s                 78      0.528614  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.946389D+00  Symmetry=a1
-              MO Center=  1.2D-16, -1.1D-13,  4.5D-01, r^2= 2.5D+00
+ Vector   66  Occ=0.000000D+00  E= 1.946811D+00  Symmetry=a1
+              MO Center=  1.2D-16, -7.7D-14,  4.5D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.326907  4 C  pz                52     -1.811446  4 C  s          
-    66     -1.069368  5 C  s                 24      1.052427  2 O  s          
-    38      1.052427  3 O  s                  9      0.772360  1 Na pz         
-     6      0.713683  1 Na s                 26      0.523859  2 O  py         
-    40     -0.523859  3 O  py                60      0.498862  4 C  d  2       
+    55      2.328597  4 C  pz                52     -1.811336  4 C  s          
+    66     -1.066442  5 C  s                 24      1.051930  2 O  s          
+    38      1.051930  3 O  s                  9      0.773116  1 Na pz         
+     6      0.714872  1 Na s                 26      0.524193  2 O  py         
+    40     -0.524193  3 O  py                60      0.497727  4 C  d  2       
 
- Vector   67  Occ=0.000000D+00  E= 1.996226D+00  Symmetry=b2
-              MO Center=  1.1D-16,  3.1D-14,  3.5D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 1.996353D+00  Symmetry=b2
+              MO Center=  8.7D-18,  1.2D-14,  3.5D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.322174  4 C  py                24      1.471506  2 O  s          
-    38     -1.471506  3 O  s                 68     -0.927185  5 C  py         
-    27      0.613866  2 O  pz                41     -0.613866  3 O  pz         
-    32      0.460597  2 O  d  2              46     -0.460597  3 O  d  2       
-    71      0.424309  5 C  d -1              57     -0.412421  4 C  d -1       
+    54      2.330367  4 C  py                24      1.478592  2 O  s          
+    38     -1.478592  3 O  s                 68     -0.931019  5 C  py         
+    27      0.614886  2 O  pz                41     -0.614886  3 O  pz         
+    32      0.460226  2 O  d  2              46     -0.460226  3 O  d  2       
+    71      0.425564  5 C  d -1              57     -0.412606  4 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.037584D+00  Symmetry=a1
-              MO Center=  8.6D-17, -2.1D-13,  1.2D+00, r^2= 2.4D+00
+ Vector   68  Occ=0.000000D+00  E= 2.038354D+00  Symmetry=a1
+              MO Center=  9.8D-17, -2.1D-13,  1.2D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.524802  5 C  s                 55     -0.786292  4 C  pz         
-    74     -0.738913  5 C  d  2              24     -0.523126  2 O  s          
-    38     -0.523126  3 O  s                 62     -0.452143  5 C  s          
-    69     -0.449639  5 C  pz                75     -0.417157  6 H  s          
-    77     -0.417157  7 H  s                 30     -0.328540  2 O  d  0       
+    66      1.534405  5 C  s                 55     -0.801375  4 C  pz         
+    74     -0.738555  5 C  d  2              24     -0.527649  2 O  s          
+    38     -0.527649  3 O  s                 69     -0.455789  5 C  pz         
+    62     -0.452089  5 C  s                 75     -0.417202  6 H  s          
+    77     -0.417202  7 H  s                 30     -0.326887  2 O  d  0       
 
- Vector   69  Occ=0.000000D+00  E= 2.071711D+00  Symmetry=b1
-              MO Center=  1.6D-17, -2.4D-14,  8.0D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.072100D+00  Symmetry=b1
+              MO Center=  4.2D-18, -2.6D-14,  8.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.673500  5 C  d  1              53     -0.591963  4 C  px         
-    31     -0.419074  2 O  d  1              45     -0.419074  3 O  d  1       
-    28      0.393901  2 O  d -2              42     -0.393901  3 O  d -2       
-    25      0.314515  2 O  px                39      0.314515  3 O  px         
-    67      0.272404  5 C  px                49     -0.239490  4 C  px         
+    73      0.673525  5 C  d  1              53     -0.592550  4 C  px         
+    31     -0.418749  2 O  d  1              45     -0.418749  3 O  d  1       
+    28      0.394245  2 O  d -2              42     -0.394245  3 O  d -2       
+    25      0.314736  2 O  px                39      0.314736  3 O  px         
+    67      0.272508  5 C  px                49     -0.239195  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.114781D+00  Symmetry=b2
-              MO Center= -2.2D-17,  2.7D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.114455D+00  Symmetry=b2
+              MO Center= -1.6D-17,  1.9D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.122182  4 C  py                24      1.579299  2 O  s          
-    38     -1.579299  3 O  s                 68     -1.345469  5 C  py         
-    71     -0.758280  5 C  d -1              75     -0.641437  6 H  s          
-    77      0.641437  7 H  s                 20     -0.504295  2 O  s          
-    34      0.504295  3 O  s                 27      0.478878  2 O  pz         
+    54      2.125618  4 C  py                24      1.581185  2 O  s          
+    38     -1.581185  3 O  s                 68     -1.350831  5 C  py         
+    71     -0.758167  5 C  d -1              75     -0.641717  6 H  s          
+    77      0.641717  7 H  s                 20     -0.504333  2 O  s          
+    34      0.504333  3 O  s                 27      0.478979  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.189179D+00  Symmetry=a1
-              MO Center=  4.8D-17, -5.4D-14,  1.3D+00, r^2= 2.0D+00
+ Vector   71  Occ=0.000000D+00  E= 2.190141D+00  Symmetry=a1
+              MO Center=  4.8D-17, -5.2D-14,  1.3D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.268156  4 C  pz                69      0.765738  5 C  pz         
-    66     -0.718995  5 C  s                 72     -0.581921  5 C  d  0       
-    74     -0.582930  5 C  d  2              24      0.555033  2 O  s          
-    38      0.555033  3 O  s                 60      0.508338  4 C  d  2       
-    48      0.355498  4 C  s                 51      0.340306  4 C  pz         
+    55      1.263392  4 C  pz                69      0.761351  5 C  pz         
+    66     -0.712900  5 C  s                 74     -0.585319  5 C  d  2       
+    72     -0.581831  5 C  d  0              24      0.553821  2 O  s          
+    38      0.553821  3 O  s                 60      0.506895  4 C  d  2       
+    48      0.356533  4 C  s                 51      0.340127  4 C  pz         
 
- Vector   72  Occ=0.000000D+00  E= 2.455604D+00  Symmetry=a1
-              MO Center=  3.3D-16, -2.0D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.455937D+00  Symmetry=a1
+              MO Center=  3.1D-16, -1.9D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.047671  5 C  s                 52     -2.517647  4 C  s          
-    55     -2.239730  4 C  pz                69     -1.463429  5 C  pz         
-    72      0.852074  5 C  d  0              60      0.628712  4 C  d  2       
-    58     -0.523998  4 C  d  0              48      0.439874  4 C  s          
-    51     -0.389197  4 C  pz                65     -0.356593  5 C  pz         
+    66      3.048843  5 C  s                 52     -2.519809  4 C  s          
+    55     -2.238820  4 C  pz                69     -1.463363  5 C  pz         
+    72      0.851641  5 C  d  0              60      0.628759  4 C  d  2       
+    58     -0.524404  4 C  d  0              48      0.441136  4 C  s          
+    51     -0.389349  4 C  pz                65     -0.356844  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.496241D+00  Symmetry=b1
-              MO Center= -2.1D-16, -3.5D-14,  4.8D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.496358D+00  Symmetry=b1
+              MO Center= -2.1D-16, -3.7D-14,  4.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.892673  4 C  d  1              28     -0.595297  2 O  d -2       
-    42      0.595297  3 O  d -2              73      0.424989  5 C  d  1       
-    25     -0.292730  2 O  px                39     -0.292730  3 O  px         
-    53      0.226852  4 C  px                49      0.191996  4 C  px         
-    17     -0.069537  1 Na d  1               7      0.060148  1 Na px         
+    59      0.892574  4 C  d  1              28     -0.595075  2 O  d -2       
+    42      0.595075  3 O  d -2              73      0.425161  5 C  d  1       
+    25     -0.292621  2 O  px                39     -0.292621  3 O  px         
+    53      0.226624  4 C  px                49      0.191683  4 C  px         
+    17     -0.069536  1 Na d  1               7      0.060206  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.665525D+00  Symmetry=a2
-              MO Center=  2.8D-17, -2.9D-15,  3.2D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.665821D+00  Symmetry=a2
+              MO Center=  4.6D-17,  1.8D-16,  3.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.037014  4 C  d -2              28      0.547657  2 O  d -2       
-    42      0.547657  3 O  d -2              31     -0.422678  2 O  d  1       
-    45      0.422678  3 O  d  1              25      0.252067  2 O  px         
-    39     -0.252067  3 O  px                70     -0.107894  5 C  d -2       
+    56      1.036955  4 C  d -2              28      0.547670  2 O  d -2       
+    42      0.547670  3 O  d -2              31     -0.422403  2 O  d  1       
+    45      0.422403  3 O  d  1              25      0.252048  2 O  px         
+    39     -0.252048  3 O  px                70     -0.107868  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.810503D+00  Symmetry=b2
-              MO Center= -1.0D-17,  7.9D-14,  5.3D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.810433D+00  Symmetry=b2
+              MO Center= -1.8D-17,  1.5D-13,  5.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.301813  2 O  s                 38     -2.301813  3 O  s          
-    54      2.128209  4 C  py                27      0.916712  2 O  pz         
-    41     -0.916712  3 O  pz                50      0.868833  4 C  py         
-    20     -0.839027  2 O  s                 34      0.839027  3 O  s          
-    26      0.821805  2 O  py                40      0.821805  3 O  py         
+    24      2.301152  2 O  s                 38     -2.301152  3 O  s          
+    54      2.129170  4 C  py                27      0.916603  2 O  pz         
+    41     -0.916603  3 O  pz                50      0.867587  4 C  py         
+    20     -0.838916  2 O  s                 34      0.838916  3 O  s          
+    26      0.821300  2 O  py                40      0.821300  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.939874D+00  Symmetry=a1
-              MO Center= -3.2D-18, -4.4D-13,  1.7D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.940246D+00  Symmetry=a1
+              MO Center= -1.7D-17, -4.8D-13,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.605160  4 C  s                 24      2.496727  2 O  s          
-    38      2.496727  3 O  s                 55      1.720333  4 C  pz         
-    26      1.440024  2 O  py                40     -1.440024  3 O  py         
-    48     -1.377844  4 C  s                 32     -0.720115  2 O  d  2       
-    46     -0.720115  3 O  d  2              20     -0.714453  2 O  s          
+    52     -2.606022  4 C  s                 24      2.496511  2 O  s          
+    38      2.496511  3 O  s                 55      1.721639  4 C  pz         
+    26      1.440262  2 O  py                40     -1.440262  3 O  py         
+    48     -1.375919  4 C  s                 32     -0.720065  2 O  d  2       
+    46     -0.720065  3 O  d  2              20     -0.714812  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.004300D+00  Symmetry=b2
-              MO Center=  5.1D-17,  2.8D-13,  4.9D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 3.004011D+00  Symmetry=b2
+              MO Center=  5.7D-17,  2.7D-13,  4.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.874626  2 O  s                 38     -1.874626  3 O  s          
-    54      1.508492  4 C  py                57     -1.165068  4 C  d -1       
-    50      1.123081  4 C  py                26      0.911841  2 O  py         
-    40      0.911841  3 O  py                32     -0.612417  2 O  d  2       
-    46      0.612417  3 O  d  2              68     -0.574985  5 C  py         
+    24      1.874226  2 O  s                 38     -1.874226  3 O  s          
+    54      1.508066  4 C  py                57     -1.164571  4 C  d -1       
+    50      1.123441  4 C  py                26      0.912018  2 O  py         
+    40      0.912018  3 O  py                32     -0.612706  2 O  d  2       
+    46      0.612706  3 O  d  2              68     -0.574539  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.115121D+00  Symmetry=a1
-              MO Center= -3.0D-17,  3.9D-14,  3.7D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.115194D+00  Symmetry=a1
+              MO Center= -3.3D-17,  3.0D-14,  3.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.062445  4 C  s                 58     -1.001529  4 C  d  0       
-    60     -0.913664  4 C  d  2              24     -0.770509  2 O  s          
-    38     -0.770509  3 O  s                 29     -0.742016  2 O  d -1       
-    43      0.742016  3 O  d -1              27     -0.624367  2 O  pz         
-    41     -0.624367  3 O  pz                48      0.596060  4 C  s          
+    52      1.067112  4 C  s                 58     -1.000799  4 C  d  0       
+    60     -0.914318  4 C  d  2              24     -0.772840  2 O  s          
+    38     -0.772840  3 O  s                 29     -0.742256  2 O  d -1       
+    43      0.742256  3 O  d -1              27     -0.624507  2 O  pz         
+    41     -0.624507  3 O  pz                48      0.596091  4 C  s          
 
 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.844497D+01  Symmetry=a1
-              MO Center= -1.5D-23,  9.4D-22, -2.0D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.844480D+01  Symmetry=a1
+              MO Center= -1.4D-23,  2.0D-21, -2.0D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997729  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909238D+01  Symmetry=b2
-              MO Center= -3.4D-17, -1.6D-11, -4.3D-03, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909203D+01  Symmetry=b2
+              MO Center=  1.2D-34,  1.0D-16, -4.0D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703723  2 O  s                 33     -0.703723  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909231D+01  Symmetry=a1
-              MO Center= -5.1D-21,  1.6D-11, -4.3D-03, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909196D+01  Symmetry=a1
+              MO Center= -6.5D-21,  6.0D-17, -4.0D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703687  2 O  s                 33      0.703687  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027698D+01  Symmetry=a1
-              MO Center=  9.4D-21, -2.5D-17,  6.0D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027667D+01  Symmetry=a1
+              MO Center=  3.3D-20, -2.2D-17,  6.0D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995121  4 C  s                 48      0.036720  4 C  s          
+    47      0.995122  4 C  s                 48      0.036715  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.018215D+01  Symmetry=a1
-              MO Center=  1.1D-20,  7.8D-20,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.018181D+01  Symmetry=a1
+              MO Center=  4.7D-21, -4.4D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.995205  5 C  s                 62      0.033884  5 C  s          
+    61      0.995206  5 C  s                 62      0.033886  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.182371D+00  Symmetry=a1
-              MO Center=  3.1D-17, -3.5D-19, -2.0D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.182233D+00  Symmetry=a1
+              MO Center= -2.9D-18, -2.5D-18, -2.0D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026782  1 Na s                  1     -0.246127  1 Na s          
+     2      1.026780  1 Na s                  1     -0.246127  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.115109D+00  Symmetry=b1
-              MO Center= -2.4D-14,  1.1D-19, -2.0D+00, r^2= 2.4D-01
+ Vector    7  Occ=1.000000D+00  E=-1.114955D+00  Symmetry=b1
+              MO Center=  1.1D-15,  2.3D-17, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.996051  1 Na px         
+     3      0.996052  1 Na px         
 
- Vector    8  Occ=1.000000D+00  E=-1.115021D+00  Symmetry=a1
-              MO Center=  2.4D-14,  6.0D-16, -2.0D+00, r^2= 3.3D-01
+ Vector    8  Occ=1.000000D+00  E=-1.114925D+00  Symmetry=a1
+              MO Center= -1.2D-15,  2.1D-15, -2.0D+00, r^2= 3.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.984492  1 Na pz                24      0.039530  2 O  s          
-    38      0.039530  3 O  s                 20      0.034529  2 O  s          
-    34      0.034529  3 O  s                 48      0.027983  4 C  s          
+     5      0.984503  1 Na pz                24      0.039514  2 O  s          
+    38      0.039514  3 O  s                 20      0.034471  2 O  s          
+    34      0.034471  3 O  s                 48      0.027921  4 C  s          
 
- Vector    9  Occ=1.000000D+00  E=-1.114200D+00  Symmetry=b2
-              MO Center= -6.5D-17, -4.1D-16, -2.0D+00, r^2= 2.4D-01
+ Vector    9  Occ=1.000000D+00  E=-1.114037D+00  Symmetry=b2
+              MO Center=  1.4D-28, -2.1D-15, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.995078  1 Na py         
+     4      0.995072  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.020895D+00  Symmetry=a1
-              MO Center=  4.4D-17, -9.5D-17,  1.5D-01, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.020342D+00  Symmetry=a1
+              MO Center= -5.0D-17,  4.6D-15,  1.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.278705  2 O  s                 34      0.278705  3 O  s          
-    24      0.272476  2 O  s                 38      0.272476  3 O  s          
-    48      0.259025  4 C  s                  5     -0.148689  1 Na pz         
-    47     -0.134539  4 C  s                 19     -0.129225  2 O  s          
-    33     -0.129225  3 O  s                 22      0.099498  2 O  py         
+    20      0.278750  2 O  s                 34      0.278750  3 O  s          
+    24      0.272788  2 O  s                 38      0.272788  3 O  s          
+    48      0.259068  4 C  s                  5     -0.148560  1 Na pz         
+    47     -0.134472  4 C  s                 19     -0.129258  2 O  s          
+    33     -0.129258  3 O  s                 22      0.099456  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.287337D-01  Symmetry=b2
-              MO Center=  8.1D-32,  3.1D-18,  1.5D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.283036D-01  Symmetry=b2
+              MO Center=  1.5D-17, -4.8D-15,  1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.335553  2 O  s                 38     -0.335553  3 O  s          
-    20      0.329901  2 O  s                 34     -0.329901  3 O  s          
-    50     -0.258732  4 C  py                19     -0.151425  2 O  s          
-    33      0.151425  3 O  s                 22      0.076608  2 O  py         
-    36      0.076608  3 O  py                23      0.051805  2 O  pz         
+    24      0.335693  2 O  s                 38     -0.335693  3 O  s          
+    20      0.329929  2 O  s                 34     -0.329929  3 O  s          
+    50     -0.258611  4 C  py                19     -0.151439  2 O  s          
+    33      0.151439  3 O  s                 22      0.076574  2 O  py         
+    36      0.076574  3 O  py                23      0.051682  2 O  pz         
 
- Vector   12  Occ=1.000000D+00  E=-6.834870D-01  Symmetry=a1
-              MO Center=  1.7D-19,  5.1D-18,  1.7D+00, r^2= 1.4D+00
+ Vector   12  Occ=1.000000D+00  E=-6.831080D-01  Symmetry=a1
+              MO Center= -5.4D-17, -1.0D-15,  1.7D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.356118  5 C  s                 66      0.309800  5 C  s          
-    51      0.229286  4 C  pz                61     -0.182327  5 C  s          
-    48      0.141220  4 C  s                 75      0.126086  6 H  s          
-    77      0.126086  7 H  s                 24     -0.119465  2 O  s          
-    38     -0.119465  3 O  s                 52      0.105862  4 C  s          
+    62      0.356248  5 C  s                 66      0.309661  5 C  s          
+    51      0.229091  4 C  pz                61     -0.182349  5 C  s          
+    48      0.141228  4 C  s                 75      0.126212  6 H  s          
+    77      0.126212  7 H  s                 24     -0.119337  2 O  s          
+    38     -0.119337  3 O  s                 52      0.105897  4 C  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.037105D-01  Symmetry=a1
-              MO Center= -3.9D-17, -7.8D-16,  1.2D+00, r^2= 2.8D+00
+ Vector   13  Occ=1.000000D+00  E=-5.033820D-01  Symmetry=a1
+              MO Center=  3.7D-19, -1.6D-17,  1.2D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65     -0.293458  5 C  pz                48      0.269930  4 C  s          
-    52      0.229755  4 C  s                 24     -0.224105  2 O  s          
-    38     -0.224105  3 O  s                 20     -0.143793  2 O  s          
-    34     -0.143793  3 O  s                 75     -0.143790  6 H  s          
-    77     -0.143790  7 H  s                 22      0.142410  2 O  py         
+    65     -0.293040  5 C  pz                48      0.270314  4 C  s          
+    52      0.228164  4 C  s                 24     -0.224205  2 O  s          
+    38     -0.224205  3 O  s                 20     -0.143877  2 O  s          
+    34     -0.143877  3 O  s                 22      0.142830  2 O  py         
+    36     -0.142830  3 O  py                75     -0.143501  6 H  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.380098D-01  Symmetry=b2
-              MO Center= -1.4D-15, -4.5D-14,  1.3D+00, r^2= 2.8D+00
+ Vector   14  Occ=1.000000D+00  E=-4.378529D-01  Symmetry=b2
+              MO Center=  6.9D-16,  2.2D-14,  1.3D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.350236  5 C  py                50      0.230296  4 C  py         
-    75     -0.180865  6 H  s                 77      0.180865  7 H  s          
-    23     -0.175586  2 O  pz                24      0.175054  2 O  s          
-    37      0.175586  3 O  pz                38     -0.175054  3 O  s          
-    68      0.149185  5 C  py                22     -0.133565  2 O  py         
+    64      0.350629  5 C  py                50      0.229898  4 C  py         
+    75     -0.181209  6 H  s                 77      0.181209  7 H  s          
+    23     -0.175282  2 O  pz                37      0.175282  3 O  pz         
+    24      0.174355  2 O  s                 38     -0.174355  3 O  s          
+    68      0.148803  5 C  py                22     -0.133326  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.313846D-01  Symmetry=a1
-              MO Center= -3.8D-16,  5.0D-14,  5.7D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.309761D-01  Symmetry=a1
+              MO Center=  4.5D-16, -1.1D-14,  5.8D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.348543  4 C  pz                22     -0.298968  2 O  py         
-    36      0.298968  3 O  py                65     -0.235367  5 C  pz         
-    24      0.200810  2 O  s                 38      0.200810  3 O  s          
-    26     -0.174974  2 O  py                40      0.174974  3 O  py         
-    69     -0.126728  5 C  pz                20      0.109116  2 O  s          
+    51      0.348865  4 C  pz                22     -0.298739  2 O  py         
+    36      0.298739  3 O  py                65     -0.235827  5 C  pz         
+    24      0.200262  2 O  s                 38      0.200262  3 O  s          
+    26     -0.174989  2 O  py                40      0.174989  3 O  py         
+    69     -0.127552  5 C  pz                20      0.108812  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-3.921248D-01  Symmetry=b1
-              MO Center=  4.8D-16,  6.7D-15,  3.1D-01, r^2= 1.6D+00
+ Vector   16  Occ=1.000000D+00  E=-3.914621D-01  Symmetry=b1
+              MO Center= -5.1D-16,  5.8D-15,  3.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.382930  4 C  px                21      0.309833  2 O  px         
-    35      0.309833  3 O  px                53      0.208464  4 C  px         
-    25      0.193829  2 O  px                39      0.193829  3 O  px         
-    63      0.090056  5 C  px                67      0.050107  5 C  px         
+    49      0.382823  4 C  px                21      0.310126  2 O  px         
+    35      0.310126  3 O  px                53      0.207211  4 C  px         
+    25      0.194422  2 O  px                39      0.194422  3 O  px         
+    63      0.090017  5 C  px                67      0.050288  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.840829D-01  Symmetry=b2
-              MO Center=  1.9D-15, -5.3D-15,  9.4D-01, r^2= 3.2D+00
+ Vector   17  Occ=1.000000D+00  E=-3.839115D-01  Symmetry=b2
+              MO Center=  9.2D-30, -6.4D-15,  9.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.286723  4 C  py                64     -0.279093  5 C  py         
-    22     -0.247240  2 O  py                36     -0.247240  3 O  py         
-    23     -0.182697  2 O  pz                37      0.182697  3 O  pz         
-    75      0.171123  6 H  s                 76      0.171299  6 H  s          
-    77     -0.171123  7 H  s                 78     -0.171299  7 H  s          
+    50      0.286972  4 C  py                64     -0.278662  5 C  py         
+    22     -0.247357  2 O  py                36     -0.247357  3 O  py         
+    23     -0.182944  2 O  pz                37      0.182944  3 O  pz         
+    75      0.170970  6 H  s                 76      0.171448  6 H  s          
+    77     -0.170970  7 H  s                 78     -0.171448  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.601177D-01  Symmetry=a1
-              MO Center=  1.6D-16,  4.1D-14,  2.1D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.597463D-01  Symmetry=a1
+              MO Center= -1.3D-16,  1.7D-14,  2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.403322  2 O  pz                37      0.403322  3 O  pz         
-    27      0.281458  2 O  pz                41      0.281458  3 O  pz         
-    65      0.235031  5 C  pz                66     -0.220875  5 C  s          
-     6     -0.187220  1 Na s                 51     -0.145662  4 C  pz         
-     9     -0.102846  1 Na pz                69      0.100319  5 C  pz         
+    23      0.403259  2 O  pz                37      0.403259  3 O  pz         
+    27      0.281453  2 O  pz                41      0.281453  3 O  pz         
+    65      0.234973  5 C  pz                66     -0.221005  5 C  s          
+     6     -0.187576  1 Na s                 51     -0.145635  4 C  pz         
+     9     -0.102877  1 Na pz                69      0.100978  5 C  pz         
 
- Vector   19  Occ=1.000000D+00  E=-2.469406D-01  Symmetry=a2
-              MO Center= -1.5D-14, -9.7D-15,  7.8D-03, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.466619D-01  Symmetry=a2
+              MO Center= -9.4D-16, -6.0D-15,  8.0D-03, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.451771  2 O  px                35     -0.451771  3 O  px         
-    25      0.361780  2 O  px                39     -0.361780  3 O  px         
-    56     -0.042364  4 C  d -2       
+    21      0.451730  2 O  px                35     -0.451730  3 O  px         
+    25      0.361806  2 O  px                39     -0.361806  3 O  px         
+    56     -0.042317  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.395703D-01  Symmetry=b2
-              MO Center=  1.4D-14, -4.0D-14,  9.3D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.392451D-01  Symmetry=b2
+              MO Center=  2.5D-16, -2.0D-14,  9.3D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.335235  2 O  pz                37      0.335235  3 O  pz         
-    22      0.320770  2 O  py                36      0.320770  3 O  py         
-    26      0.259542  2 O  py                40      0.259542  3 O  py         
-    27     -0.228215  2 O  pz                41      0.228215  3 O  pz         
-    54      0.148975  4 C  py                64     -0.073215  5 C  py         
+    23     -0.335290  2 O  pz                37      0.335290  3 O  pz         
+    22      0.320716  2 O  py                36      0.320716  3 O  py         
+    26      0.259458  2 O  py                40      0.259458  3 O  py         
+    27     -0.228260  2 O  pz                41      0.228260  3 O  pz         
+    54      0.148723  4 C  py                 8     -0.072889  1 Na py         
 
- Vector   21  Occ=0.000000D+00  E=-9.032933D-02  Symmetry=b1
-              MO Center= -1.5D-14,  3.2D-16,  1.5D+00, r^2= 2.1D+00
+ Vector   21  Occ=0.000000D+00  E=-8.989723D-02  Symmetry=b1
+              MO Center= -5.4D-18, -8.9D-16,  1.5D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67      0.490335  5 C  px                63      0.451827  5 C  px         
-    21     -0.215851  2 O  px                35     -0.215851  3 O  px         
-    25     -0.185134  2 O  px                39     -0.185134  3 O  px         
-    49      0.160272  4 C  px                53      0.098686  4 C  px         
-     7     -0.080004  1 Na px                59     -0.034895  4 C  d  1       
+    67      0.490732  5 C  px                63      0.452037  5 C  px         
+    21     -0.215524  2 O  px                35     -0.215524  3 O  px         
+    25     -0.184711  2 O  px                39     -0.184711  3 O  px         
+    49      0.160651  4 C  px                53      0.097900  4 C  px         
+     7     -0.079946  1 Na px                59     -0.034845  4 C  d  1       
 
- Vector   22  Occ=0.000000D+00  E=-3.765780D-03  Symmetry=a1
-              MO Center= -5.1D-15, -3.2D-15, -2.3D+00, r^2= 9.0D+00
+ Vector   22  Occ=0.000000D+00  E=-3.782727D-03  Symmetry=a1
+              MO Center=  2.9D-15, -6.2D-15, -2.3D+00, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.145891  1 Na s                  2     -0.199664  1 Na s          
-    66     -0.179295  5 C  s                 24     -0.131618  2 O  s          
-    38     -0.131618  3 O  s                  9     -0.112962  1 Na pz         
-     6     -0.097724  1 Na s                 23      0.069833  2 O  pz         
-    37      0.069833  3 O  pz                20     -0.058731  2 O  s          
+    10      1.141830  1 Na s                  2     -0.199305  1 Na s          
+    66     -0.178316  5 C  s                 24     -0.129386  2 O  s          
+    38     -0.129386  3 O  s                  9     -0.112515  1 Na pz         
+     6     -0.094524  1 Na s                 23      0.069978  2 O  pz         
+    37      0.069978  3 O  pz                20     -0.058291  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.879507D-02  Symmetry=b1
-              MO Center= -6.3D-15,  5.3D-16, -2.0D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.891435D-02  Symmetry=b1
+              MO Center= -2.5D-15,  4.4D-16, -2.0D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.031750  1 Na px                49     -0.128501  4 C  px         
-    53     -0.124203  4 C  px                 3     -0.057525  1 Na px         
-    67      0.057542  5 C  px                 7     -0.039286  1 Na px         
-    63      0.025561  5 C  px         
+    11      1.031755  1 Na px                49     -0.128293  4 C  px         
+    53     -0.125054  4 C  px                67      0.057863  5 C  px         
+     3     -0.057513  1 Na px                 7     -0.039283  1 Na px         
+    63      0.025705  5 C  px         
 
- Vector   24  Occ=0.000000D+00  E= 2.926474D-02  Symmetry=b2
-              MO Center= -7.8D-16, -7.8D-15, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.923007D-02  Symmetry=b2
+              MO Center= -8.2D-17,  1.6D-14, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.086565  1 Na py                24      0.113129  2 O  s          
-    38     -0.113129  3 O  s                  8     -0.090305  1 Na py         
-    50      0.052982  4 C  py                26     -0.050484  2 O  py         
-    40     -0.050484  3 O  py                 4     -0.049046  1 Na py         
-    20      0.047921  2 O  s                 22     -0.047757  2 O  py         
+    12      1.086629  1 Na py                24      0.112960  2 O  s          
+    38     -0.112960  3 O  s                  8     -0.090310  1 Na py         
+    50      0.053108  4 C  py                26     -0.050552  2 O  py         
+    40     -0.050552  3 O  py                 4     -0.049028  1 Na py         
+    20      0.047975  2 O  s                 22     -0.047806  2 O  py         
 
- Vector   25  Occ=0.000000D+00  E= 3.574879D-02  Symmetry=a1
-              MO Center=  2.4D-14,  3.2D-15, -1.7D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.594820D-02  Symmetry=a1
+              MO Center=  5.1D-16, -1.3D-14, -1.7D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.229152  1 Na pz                10      0.459754  1 Na s          
-     6     -0.360143  1 Na s                 66     -0.242932  5 C  s          
-     9     -0.232575  1 Na pz                24     -0.181356  2 O  s          
-    38     -0.181356  3 O  s                 55     -0.112922  4 C  pz         
-    52     -0.091546  4 C  s                 69     -0.085872  5 C  pz         
+    13      1.229297  1 Na pz                10      0.468398  1 Na s          
+     6     -0.359243  1 Na s                 66     -0.244413  5 C  s          
+     9     -0.232233  1 Na pz                24     -0.181038  2 O  s          
+    38     -0.181038  3 O  s                 55     -0.111058  4 C  pz         
+    52     -0.094331  4 C  s                 69     -0.084634  5 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 1.055994D-01  Symmetry=b1
-              MO Center=  3.7D-16,  2.6D-15,  7.6D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 1.060368D-01  Symmetry=b1
+              MO Center= -5.2D-16,  6.4D-16,  7.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.625410  4 C  px                49      0.559192  4 C  px         
-    67     -0.485618  5 C  px                25     -0.329676  2 O  px         
-    39     -0.329676  3 O  px                21     -0.276869  2 O  px         
-    35     -0.276869  3 O  px                63     -0.268825  5 C  px         
-    11      0.213909  1 Na px                 7     -0.138681  1 Na px         
+    53      0.624616  4 C  px                49      0.559989  4 C  px         
+    67     -0.485380  5 C  px                25     -0.329385  2 O  px         
+    39     -0.329385  3 O  px                21     -0.276636  2 O  px         
+    35     -0.276636  3 O  px                63     -0.268278  5 C  px         
+    11      0.214539  1 Na px                 7     -0.139138  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.327006D-01  Symmetry=a1
-              MO Center=  1.7D-15,  1.6D-14, -3.0D+00, r^2= 9.5D+00
+ Vector   27  Occ=0.000000D+00  E= 1.326065D-01  Symmetry=a1
+              MO Center= -8.5D-16,  2.8D-15, -3.0D+00, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.984087  1 Na s                 10     -1.710496  1 Na s          
-     9     -0.422894  1 Na pz                13      0.365177  1 Na pz         
-    66      0.112820  5 C  s                  5      0.075627  1 Na pz         
-    23      0.074691  2 O  pz                27      0.074564  2 O  pz         
-    37      0.074691  3 O  pz                41      0.074564  3 O  pz         
+     6      1.981505  1 Na s                 10     -1.710044  1 Na s          
+     9     -0.428524  1 Na pz                13      0.366894  1 Na pz         
+    66      0.111251  5 C  s                  5      0.076482  1 Na pz         
+    23      0.074236  2 O  pz                27      0.073893  2 O  pz         
+    37      0.074236  3 O  pz                41      0.073893  3 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.614632D-01  Symmetry=a1
-              MO Center= -1.6D-15, -1.8D-14,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.616997D-01  Symmetry=a1
+              MO Center=  2.5D-16, -2.9D-16,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.737106  5 C  s                 76     -1.435396  6 H  s          
-    78     -1.435396  7 H  s                 69      0.819190  5 C  pz         
-    10      0.318472  1 Na s                 65      0.259896  5 C  pz         
-    13      0.212081  1 Na pz                62      0.174923  5 C  s          
-     6     -0.152386  1 Na s                  9      0.145648  1 Na pz         
+    66      1.739075  5 C  s                 76     -1.433959  6 H  s          
+    78     -1.433959  7 H  s                 69      0.814237  5 C  pz         
+    10      0.315373  1 Na s                 65      0.260381  5 C  pz         
+    13      0.212076  1 Na pz                62      0.174679  5 C  s          
+     6     -0.147791  1 Na s                  9      0.146059  1 Na pz         
 
- Vector   29  Occ=0.000000D+00  E= 1.704985D-01  Symmetry=b2
-              MO Center= -1.4D-16,  1.6D-14,  5.8D-01, r^2= 1.0D+01
+ Vector   29  Occ=0.000000D+00  E= 1.706745D-01  Symmetry=b2
+              MO Center=  1.7D-17,  4.5D-15,  5.7D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.189483  6 H  s                 78     -1.189483  7 H  s          
-    68      1.090426  5 C  py                 8      0.939162  1 Na py         
-    12     -0.538743  1 Na py                64      0.311294  5 C  py         
-     4     -0.147577  1 Na py                54     -0.139134  4 C  py         
-    50      0.107104  4 C  py                24      0.079877  2 O  s          
+    76      1.189885  6 H  s                 78     -1.189885  7 H  s          
+    68      1.091628  5 C  py                 8      0.940533  1 Na py         
+    12     -0.539275  1 Na py                64      0.310887  5 C  py         
+     4     -0.147727  1 Na py                54     -0.140244  4 C  py         
+    50      0.107193  4 C  py                24      0.079691  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.777009D-01  Symmetry=b1
-              MO Center=  3.4D-15,  7.2D-16, -2.0D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.778651D-01  Symmetry=b1
+              MO Center=  2.6D-17, -3.6D-17, -2.0D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.381412  1 Na px                11     -0.862075  1 Na px         
-     3     -0.222592  1 Na px                25     -0.095271  2 O  px         
-    39     -0.095271  3 O  px                21     -0.091158  2 O  px         
-    35     -0.091158  3 O  px                53      0.055995  4 C  px         
-    63      0.041461  5 C  px                49      0.026413  4 C  px         
+     7      1.381406  1 Na px                11     -0.861991  1 Na px         
+     3     -0.222588  1 Na px                25     -0.095199  2 O  px         
+    39     -0.095199  3 O  px                21     -0.091144  2 O  px         
+    35     -0.091144  3 O  px                53      0.055712  4 C  px         
+    63      0.041313  5 C  px                49      0.026745  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.014142D-01  Symmetry=b2
-              MO Center= -2.8D-16, -1.9D-15, -1.4D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.016069D-01  Symmetry=b2
+              MO Center= -2.7D-16,  3.7D-16, -1.4D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76     -1.123676  6 H  s                 78      1.123676  7 H  s          
-     8      1.095756  1 Na py                68     -1.002508  5 C  py         
-    12     -0.657936  1 Na py                64     -0.298054  5 C  py         
-    54      0.176939  4 C  py                 4     -0.165287  1 Na py         
-    24      0.154346  2 O  s                 38     -0.154346  3 O  s          
+    76     -1.127073  6 H  s                 78      1.127073  7 H  s          
+     8      1.094813  1 Na py                68     -1.006560  5 C  py         
+    12     -0.657611  1 Na py                64     -0.298455  5 C  py         
+    54      0.179893  4 C  py                 4     -0.165098  1 Na py         
+    24      0.156116  2 O  s                 38     -0.156116  3 O  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.366923D-01  Symmetry=a1
-              MO Center= -8.5D-16, -9.2D-15, -1.2D+00, r^2= 8.0D+00
+ Vector   32  Occ=0.000000D+00  E= 2.367239D-01  Symmetry=a1
+              MO Center= -3.2D-16, -7.2D-15, -1.2D+00, r^2= 8.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.527248  1 Na pz                66     -1.143826  5 C  s          
-    52      1.035063  4 C  s                  6      0.924223  1 Na s          
-    13     -0.770518  1 Na pz                55      0.724079  4 C  pz         
-    69      0.674805  5 C  pz                10     -0.536104  1 Na s          
-    24     -0.323286  2 O  s                 38     -0.323286  3 O  s          
+     9      1.527343  1 Na pz                66     -1.144652  5 C  s          
+    52      1.027209  4 C  s                  6      0.933140  1 Na s          
+    13     -0.770628  1 Na pz                55      0.726885  4 C  pz         
+    69      0.673403  5 C  pz                10     -0.541825  1 Na s          
+    24     -0.320852  2 O  s                 38     -0.320852  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.875792D-01  Symmetry=a1
-              MO Center= -3.1D-17, -7.0D-16,  1.2D+00, r^2= 4.6D+00
+ Vector   33  Occ=0.000000D+00  E= 2.876541D-01  Symmetry=a1
+              MO Center= -8.1D-17,  1.5D-16,  1.2D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.120971  4 C  s                 69      1.985975  5 C  pz         
-    66     -1.704758  5 C  s                 55      1.182461  4 C  pz         
-     9     -0.531360  1 Na pz                27     -0.355076  2 O  pz         
-    41     -0.355076  3 O  pz                24     -0.310864  2 O  s          
-    38     -0.310864  3 O  s                 76     -0.297410  6 H  s          
+    52      3.116857  4 C  s                 69      1.991234  5 C  pz         
+    66     -1.709875  5 C  s                 55      1.191112  4 C  pz         
+     9     -0.526004  1 Na pz                27     -0.354297  2 O  pz         
+    41     -0.354297  3 O  pz                24     -0.307591  2 O  s          
+    38     -0.307591  3 O  s                 76     -0.296292  6 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 3.721768D-01  Symmetry=a1
-              MO Center= -3.3D-15, -1.4D-13, -3.2D-02, r^2= 3.8D+00
+ Vector   34  Occ=0.000000D+00  E= 3.724742D-01  Symmetry=a1
+              MO Center=  3.3D-16, -6.1D-14, -3.2D-02, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.986692  4 C  pz                52     -1.334639  4 C  s          
-    66     -1.095792  5 C  s                 69      1.054249  5 C  pz         
-    24      1.026841  2 O  s                 38      1.026841  3 O  s          
-    26      0.759150  2 O  py                40     -0.759150  3 O  py         
-    51      0.419106  4 C  pz                10      0.298333  1 Na s          
+    55      1.979657  4 C  pz                52     -1.337683  4 C  s          
+    66     -1.088768  5 C  s                 69      1.048108  5 C  pz         
+    24      1.025401  2 O  s                 38      1.025401  3 O  s          
+    26      0.758753  2 O  py                40     -0.758753  3 O  py         
+    51      0.418458  4 C  pz                10      0.296816  1 Na s          
 
- Vector   35  Occ=0.000000D+00  E= 3.834588D-01  Symmetry=b2
-              MO Center=  1.1D-16,  1.2D-13,  6.1D-01, r^2= 4.8D+00
+ Vector   35  Occ=0.000000D+00  E= 3.839907D-01  Symmetry=b2
+              MO Center=  2.3D-17,  7.2D-14,  6.1D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.599723  4 C  py                24      1.561515  2 O  s          
-    38     -1.561515  3 O  s                 68     -1.018318  5 C  py         
-    76     -0.797285  6 H  s                 78      0.797285  7 H  s          
-    26      0.495922  2 O  py                40      0.495922  3 O  py         
-    27      0.466711  2 O  pz                41     -0.466711  3 O  pz         
+    54      2.596745  4 C  py                24      1.560635  2 O  s          
+    38     -1.560635  3 O  s                 68     -1.018054  5 C  py         
+    76     -0.795427  6 H  s                 78      0.795427  7 H  s          
+    26      0.496544  2 O  py                40      0.496544  3 O  py         
+    27      0.465838  2 O  pz                41     -0.465838  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.134836D-01  Symmetry=a2
-              MO Center=  2.3D-16,  3.2D-16, -2.0D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.136093D-01  Symmetry=a2
+              MO Center=  2.8D-16,  6.7D-16, -2.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.997310  1 Na d -2              21      0.093869  2 O  px         
-    35     -0.093869  3 O  px         
+    14      0.997326  1 Na d -2              21      0.094058  2 O  px         
+    35     -0.094058  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.176259D-01  Symmetry=b1
-              MO Center=  4.8D-16,  2.6D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.177677D-01  Symmetry=b1
+              MO Center= -3.4D-15,  3.2D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.960861  1 Na d  1              53     -0.258089  4 C  px         
-    49      0.224278  4 C  px                21      0.138894  2 O  px         
-    35      0.138894  3 O  px                25      0.101528  2 O  px         
-    39      0.101528  3 O  px                67      0.058295  5 C  px         
-    31     -0.028955  2 O  d  1              45     -0.028955  3 O  d  1       
+    17      0.961590  1 Na d  1              53     -0.255229  4 C  px         
+    49      0.222624  4 C  px                21      0.139033  2 O  px         
+    35      0.139033  3 O  px                25      0.101467  2 O  px         
+    39      0.101467  3 O  px                67      0.057870  5 C  px         
+    31     -0.028927  2 O  d  1              45     -0.028927  3 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.202199D-01  Symmetry=a1
-              MO Center=  1.7D-15,  5.8D-15, -1.6D+00, r^2= 4.2D+00
+ Vector   38  Occ=0.000000D+00  E= 4.204311D-01  Symmetry=a1
+              MO Center=  4.0D-15, -7.5D-15, -1.6D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.920843  1 Na d  2              55      0.766437  4 C  pz         
-    69      0.705308  5 C  pz                66     -0.570822  5 C  s          
-    24      0.337317  2 O  s                 38      0.337317  3 O  s          
-    51      0.262068  4 C  pz                26      0.252942  2 O  py         
-    40     -0.252942  3 O  py                16      0.240771  1 Na d  0       
+    18      0.921015  1 Na d  2              55      0.764537  4 C  pz         
+    69      0.703085  5 C  pz                66     -0.568256  5 C  s          
+    24      0.336679  2 O  s                 38      0.336679  3 O  s          
+    51      0.261336  4 C  pz                26      0.252738  2 O  py         
+    40     -0.252738  3 O  py                16      0.240592  1 Na d  0       
 
- Vector   39  Occ=0.000000D+00  E= 5.376831D-01  Symmetry=b2
-              MO Center=  3.6D-17,  5.7D-14, -1.5D+00, r^2= 4.3D+00
+ Vector   39  Occ=0.000000D+00  E= 5.378805D-01  Symmetry=b2
+              MO Center= -1.6D-16, -1.9D-14, -1.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.157139  1 Na d -1              54     -1.031431  4 C  py         
-     8      0.408846  1 Na py                27     -0.407335  2 O  pz         
-    41      0.407335  3 O  pz                24     -0.273185  2 O  s          
-    38      0.273185  3 O  s                 23     -0.246445  2 O  pz         
-    37      0.246445  3 O  pz                76      0.238862  6 H  s          
+    15      1.157526  1 Na d -1              54     -1.034819  4 C  py         
+     8      0.410328  1 Na py                27     -0.408918  2 O  pz         
+    41      0.408918  3 O  pz                24     -0.274406  2 O  s          
+    38      0.274406  3 O  s                 23     -0.246980  2 O  pz         
+    37      0.246980  3 O  pz                76      0.240375  6 H  s          
 
- Vector   40  Occ=0.000000D+00  E= 5.619220D-01  Symmetry=a1
-              MO Center= -3.9D-16, -1.7D-14, -1.2D+00, r^2= 4.2D+00
+ Vector   40  Occ=0.000000D+00  E= 5.620599D-01  Symmetry=a1
+              MO Center= -1.9D-16,  3.1D-14, -1.2D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.105236  1 Na d  0               9      0.951222  1 Na pz         
-     6      0.719988  1 Na s                 69      0.692000  5 C  pz         
-    55      0.520746  4 C  pz                48     -0.410103  4 C  s          
-    18     -0.361618  1 Na d  2              27      0.300030  2 O  pz         
-    41      0.300030  3 O  pz                66     -0.281693  5 C  s          
+    16      1.106256  1 Na d  0               9      0.957774  1 Na pz         
+     6      0.724994  1 Na s                 69      0.699605  5 C  pz         
+    55      0.529023  4 C  pz                48     -0.410072  4 C  s          
+    18     -0.361948  1 Na d  2              27      0.300277  2 O  pz         
+    41      0.300277  3 O  pz                66     -0.284232  5 C  s          
 
- Vector   41  Occ=0.000000D+00  E= 5.900910D-01  Symmetry=b1
-              MO Center=  7.7D-17, -1.7D-16,  1.4D+00, r^2= 2.8D+00
+ Vector   41  Occ=0.000000D+00  E= 5.910184D-01  Symmetry=b1
+              MO Center= -3.5D-17, -3.7D-17,  1.5D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.883219  5 C  px                53     -0.694468  4 C  px         
-    67     -0.691521  5 C  px                49      0.578340  4 C  px         
-    17     -0.200931  1 Na d  1              11      0.144944  1 Na px         
-    25      0.064964  2 O  px                39      0.064964  3 O  px         
-    21      0.062781  2 O  px                35      0.062781  3 O  px         
+    63      0.887721  5 C  px                67     -0.699214  5 C  px         
+    53     -0.684141  4 C  px                49      0.572725  4 C  px         
+    17     -0.197575  1 Na d  1              11      0.144430  1 Na px         
+    21      0.063161  2 O  px                25      0.063260  2 O  px         
+    35      0.063161  3 O  px                39      0.063260  3 O  px         
 
- Vector   42  Occ=0.000000D+00  E= 5.979304D-01  Symmetry=a1
-              MO Center= -5.6D-16, -1.3D-14,  1.8D+00, r^2= 2.4D+00
+ Vector   42  Occ=0.000000D+00  E= 5.978311D-01  Symmetry=a1
+              MO Center= -1.1D-16,  5.8D-15,  1.8D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.488056  5 C  pz                52      0.984521  4 C  s          
-    65     -0.853859  5 C  pz                55      0.639127  4 C  pz         
-    51     -0.585988  4 C  pz                75     -0.297028  6 H  s          
-    77     -0.297028  7 H  s                 66     -0.202983  5 C  s          
-    76     -0.171574  6 H  s                 78     -0.171574  7 H  s          
+    69      1.474900  5 C  pz                52      0.977358  4 C  s          
+    65     -0.852326  5 C  pz                55      0.630010  4 C  pz         
+    51     -0.588741  4 C  pz                75     -0.297378  6 H  s          
+    77     -0.297378  7 H  s                 66     -0.191988  5 C  s          
+    76     -0.169124  6 H  s                 78     -0.169124  7 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.419770D-01  Symmetry=b2
-              MO Center= -5.7D-17,  1.8D-14,  6.2D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.425021D-01  Symmetry=b2
+              MO Center= -1.5D-16,  1.5D-14,  6.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.220425  4 C  py                50     -1.047578  4 C  py         
-    24      0.444196  2 O  s                 38     -0.444196  3 O  s          
-    22     -0.253010  2 O  py                36     -0.253010  3 O  py         
-    68      0.224328  5 C  py                76      0.204780  6 H  s          
-    78     -0.204780  7 H  s                 57     -0.132787  4 C  d -1       
+    54      1.229351  4 C  py                50     -1.047329  4 C  py         
+    24      0.448207  2 O  s                 38     -0.448207  3 O  s          
+    22     -0.252895  2 O  py                36     -0.252895  3 O  py         
+    68      0.219301  5 C  py                76      0.202345  6 H  s          
+    78     -0.202345  7 H  s                 57     -0.132557  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.771459D-01  Symmetry=b1
-              MO Center=  3.1D-16, -5.6D-16,  1.2D+00, r^2= 3.4D+00
+ Vector   44  Occ=0.000000D+00  E= 6.779702D-01  Symmetry=b1
+              MO Center= -1.9D-16, -5.8D-16,  1.2D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.523613  4 C  px                67     -1.119819  5 C  px         
-    49     -0.788694  4 C  px                63      0.652291  5 C  px         
-    17      0.331574  1 Na d  1              25     -0.198931  2 O  px         
-    39     -0.198931  3 O  px                 7     -0.171871  1 Na px         
-    59     -0.045168  4 C  d  1              28     -0.043023  2 O  d -2       
+    53      1.528756  4 C  px                67     -1.114982  5 C  px         
+    49     -0.792739  4 C  px                63      0.646219  5 C  px         
+    17      0.332249  1 Na d  1              25     -0.199096  2 O  px         
+    39     -0.199096  3 O  px                 7     -0.172497  1 Na px         
+    59     -0.045135  4 C  d  1              28     -0.043201  2 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 7.000444D-01  Symmetry=a1
-              MO Center=  1.5D-16, -1.9D-14,  1.3D+00, r^2= 3.3D+00
+ Vector   45  Occ=0.000000D+00  E= 7.006743D-01  Symmetry=a1
+              MO Center=  9.5D-17, -2.5D-14,  1.3D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.535883  4 C  s                 48     -1.019964  4 C  s          
-    62     -0.842502  5 C  s                 66      0.845639  5 C  s          
-    75     -0.436782  6 H  s                 77     -0.436782  7 H  s          
-    16     -0.282171  1 Na d  0              65      0.281735  5 C  pz         
-    10     -0.275411  1 Na s                 13     -0.249781  1 Na pz         
+    52      1.524061  4 C  s                 48     -1.018102  4 C  s          
+    66      0.855061  5 C  s                 62     -0.842851  5 C  s          
+    75     -0.436765  6 H  s                 77     -0.436765  7 H  s          
+    65      0.284838  5 C  pz                16     -0.283262  1 Na d  0       
+    10     -0.275062  1 Na s                 13     -0.249323  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.403242D-01  Symmetry=b2
-              MO Center=  6.6D-17,  6.5D-15,  2.0D+00, r^2= 3.0D+00
+ Vector   46  Occ=0.000000D+00  E= 8.408895D-01  Symmetry=b2
+              MO Center=  5.4D-18,  5.5D-15,  2.0D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.571428  5 C  py                54     -2.519104  4 C  py         
-    76      1.961039  6 H  s                 78     -1.961039  7 H  s          
-    64     -1.158931  5 C  py                24     -1.115168  2 O  s          
-    38      1.115168  3 O  s                 27     -0.403245  2 O  pz         
-    41      0.403245  3 O  pz                26     -0.334989  2 O  py         
+    68      3.570855  5 C  py                54     -2.510300  4 C  py         
+    76      1.962158  6 H  s                 78     -1.962158  7 H  s          
+    64     -1.159857  5 C  py                24     -1.110920  2 O  s          
+    38      1.110920  3 O  s                 27     -0.401888  2 O  pz         
+    41      0.401888  3 O  pz                26     -0.334664  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 8.964809D-01  Symmetry=a1
-              MO Center=  5.1D-16,  4.2D-15,  4.9D-01, r^2= 4.3D+00
+ Vector   47  Occ=0.000000D+00  E= 8.974509D-01  Symmetry=a1
+              MO Center=  1.1D-16,  8.6D-14,  5.0D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.574470  4 C  s                 55     -2.322974  4 C  pz         
-     9     -1.228994  1 Na pz                48     -1.158638  4 C  s          
-    24     -1.145784  2 O  s                 38     -1.145784  3 O  s          
-     6     -1.003736  1 Na s                 16     -0.805490  1 Na d  0       
-    66      0.710891  5 C  s                 26     -0.576189  2 O  py         
+    52      3.570694  4 C  s                 55     -2.309117  4 C  pz         
+     9     -1.227868  1 Na pz                48     -1.159864  4 C  s          
+    24     -1.139995  2 O  s                 38     -1.139995  3 O  s          
+     6     -1.003646  1 Na s                 16     -0.803062  1 Na d  0       
+    66      0.724549  5 C  s                 26     -0.571288  2 O  py         
 
- Vector   48  Occ=0.000000D+00  E= 9.401211D-01  Symmetry=b2
-              MO Center=  1.3D-15, -5.4D-13,  7.3D-01, r^2= 5.0D+00
+ Vector   48  Occ=0.000000D+00  E= 9.406800D-01  Symmetry=b2
+              MO Center=  8.1D-17, -7.2D-14,  7.2D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.788994  4 C  py                26      0.916916  2 O  py         
-    40      0.916916  3 O  py                24      0.816780  2 O  s          
-    38     -0.816780  3 O  s                 68     -0.702289  5 C  py         
-    75     -0.540350  6 H  s                 77      0.540350  7 H  s          
-    27      0.501619  2 O  pz                41     -0.501619  3 O  pz         
+    54      1.785866  4 C  py                26      0.918585  2 O  py         
+    40      0.918585  3 O  py                24      0.814850  2 O  s          
+    38     -0.814850  3 O  s                 68     -0.702201  5 C  py         
+    75     -0.538708  6 H  s                 77      0.538708  7 H  s          
+    27      0.501895  2 O  pz                41     -0.501895  3 O  pz         
 
- Vector   49  Occ=0.000000D+00  E= 9.461187D-01  Symmetry=a1
-              MO Center=  7.3D-17,  5.9D-13,  1.3D+00, r^2= 4.9D+00
+ Vector   49  Occ=0.000000D+00  E= 9.461944D-01  Symmetry=a1
+              MO Center= -1.1D-17, -4.9D-15,  1.3D+00, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.195247  4 C  pz                69      1.596869  5 C  pz         
-    76     -1.043200  6 H  s                 78     -1.043200  7 H  s          
-     9      0.942286  1 Na pz                62     -0.914168  5 C  s          
-     6      0.856521  1 Na s                 16      0.659327  1 Na d  0       
-    51     -0.597293  4 C  pz                52      0.535294  4 C  s          
+    55      3.213960  4 C  pz                69      1.596150  5 C  pz         
+    76     -1.036562  6 H  s                 78     -1.036562  7 H  s          
+     9      0.952483  1 Na pz                62     -0.908988  5 C  s          
+     6      0.866333  1 Na s                 16      0.664981  1 Na d  0       
+    51     -0.600751  4 C  pz                52      0.529540  4 C  s          
 
- Vector   50  Occ=0.000000D+00  E= 9.610877D-01  Symmetry=a1
-              MO Center=  1.8D-16, -3.3D-14,  2.7D-01, r^2= 4.5D+00
+ Vector   50  Occ=0.000000D+00  E= 9.613007D-01  Symmetry=a1
+              MO Center=  7.6D-18,  5.9D-15,  2.7D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.256494  4 C  s                 66     -1.829285  5 C  s          
-    26     -1.123916  2 O  py                40      1.123916  3 O  py         
-    62      0.823496  5 C  s                 24     -0.583337  2 O  s          
-    38     -0.583337  3 O  s                 22      0.572159  2 O  py         
-    36     -0.572159  3 O  py                76      0.498650  6 H  s          
+    52      2.273570  4 C  s                 66     -1.828217  5 C  s          
+    26     -1.126799  2 O  py                40      1.126799  3 O  py         
+    62      0.829828  5 C  s                 24     -0.590722  2 O  s          
+    38     -0.590722  3 O  s                 22      0.571965  2 O  py         
+    36     -0.571965  3 O  py                76      0.502048  6 H  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.910905D-01  Symmetry=a2
-              MO Center= -1.2D-15, -9.3D-15, -1.5D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.913617D-01  Symmetry=a2
+              MO Center= -7.1D-17, -6.9D-16, -1.5D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.801493  2 O  px                39     -0.801493  3 O  px         
-    21     -0.680212  2 O  px                35      0.680212  3 O  px         
-    14      0.212961  1 Na d -2              70     -0.045580  5 C  d -2       
-    28     -0.031934  2 O  d -2              42     -0.031934  3 O  d -2       
+    25      0.801510  2 O  px                39     -0.801510  3 O  px         
+    21     -0.680217  2 O  px                35      0.680217  3 O  px         
+    14      0.213311  1 Na d -2              70     -0.045571  5 C  d -2       
+    28     -0.031980  2 O  d -2              42     -0.031980  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.082626D+00  Symmetry=b2
-              MO Center=  3.0D-16,  6.6D-14,  9.0D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.083752D+00  Symmetry=b2
+              MO Center=  2.7D-17, -1.0D-14,  9.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.363168  4 C  py                68     -1.734696  5 C  py         
-    24      0.907619  2 O  s                 38     -0.907619  3 O  s          
-    75     -0.609524  6 H  s                 77      0.609524  7 H  s          
-    26     -0.472723  2 O  py                40     -0.472723  3 O  py         
-    22      0.407790  2 O  py                36      0.407790  3 O  py         
+    54      2.373221  4 C  py                68     -1.745139  5 C  py         
+    24      0.911660  2 O  s                 38     -0.911660  3 O  s          
+    75     -0.611021  6 H  s                 77      0.611021  7 H  s          
+    26     -0.469188  2 O  py                40     -0.469188  3 O  py         
+    22      0.406949  2 O  py                36      0.406949  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.107096D+00  Symmetry=a1
-              MO Center= -7.1D-19, -7.8D-14,  1.3D+00, r^2= 3.8D+00
+ Vector   53  Occ=0.000000D+00  E= 1.107443D+00  Symmetry=a1
+              MO Center= -9.0D-17, -3.8D-16,  1.3D+00, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.561173  5 C  s                 55     -4.744749  4 C  pz         
-    52     -3.364316  4 C  s                 69     -1.889809  5 C  pz         
-    62     -1.563240  5 C  s                 48      1.029952  4 C  s          
-     9     -0.798038  1 Na pz                 6     -0.736389  1 Na s          
-    76     -0.637181  6 H  s                 78     -0.637181  7 H  s          
+    66      6.560411  5 C  s                 55     -4.743610  4 C  pz         
+    52     -3.361215  4 C  s                 69     -1.893097  5 C  pz         
+    62     -1.564048  5 C  s                 48      1.030709  4 C  s          
+     9     -0.800513  1 Na pz                 6     -0.739552  1 Na s          
+    26     -0.634774  2 O  py                40      0.634774  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.117358D+00  Symmetry=b1
-              MO Center=  1.7D-16,  9.8D-15, -2.9D-02, r^2= 3.0D+00
+ Vector   54  Occ=0.000000D+00  E= 1.117578D+00  Symmetry=b1
+              MO Center=  6.3D-17,  1.4D-15, -2.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.059429  2 O  px                39      1.059429  3 O  px         
-    53     -0.829421  4 C  px                21     -0.664976  2 O  px         
-    35     -0.664976  3 O  px                17      0.258764  1 Na d  1       
-     7     -0.197485  1 Na px                67      0.144618  5 C  px         
-    49      0.111739  4 C  px                28     -0.061803  2 O  d -2       
+    25      1.059455  2 O  px                39      1.059455  3 O  px         
+    53     -0.829619  4 C  px                21     -0.664919  2 O  px         
+    35     -0.664919  3 O  px                17      0.258659  1 Na d  1       
+     7     -0.197745  1 Na px                67      0.144310  5 C  px         
+    49      0.112210  4 C  px                28     -0.062013  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.182615D+00  Symmetry=a1
-              MO Center=  1.4D-17, -4.5D-15,  1.8D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.182932D+00  Symmetry=a1
+              MO Center=  1.0D-17,  1.6D-15,  1.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.753113  4 C  s                 27     -1.245588  2 O  pz         
-    41     -1.245588  3 O  pz                 6     -0.905701  1 Na s          
-     9     -0.871215  1 Na pz                24     -0.696746  2 O  s          
-    38     -0.696746  3 O  s                 55     -0.627003  4 C  pz         
-    23      0.605447  2 O  pz                37      0.605447  3 O  pz         
+    52      1.766058  4 C  s                 27     -1.246852  2 O  pz         
+    41     -1.246852  3 O  pz                 6     -0.904735  1 Na s          
+     9     -0.869214  1 Na pz                24     -0.693461  2 O  s          
+    38     -0.693461  3 O  s                 55     -0.608654  4 C  pz         
+    23      0.605590  2 O  pz                37      0.605590  3 O  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.328210D+00  Symmetry=b2
-              MO Center= -7.1D-17, -5.2D-15, -1.1D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.328599D+00  Symmetry=b2
+              MO Center= -5.3D-17, -3.6D-15, -1.1D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.415491  2 O  pz                41     -1.415491  3 O  pz         
-    54      1.153609  4 C  py                 8     -0.698934  1 Na py         
-    15     -0.668745  1 Na d -1              23     -0.650570  2 O  pz         
-    37      0.650570  3 O  pz                68      0.606061  5 C  py         
-    24      0.434837  2 O  s                 38     -0.434837  3 O  s          
+    27      1.415332  2 O  pz                41     -1.415332  3 O  pz         
+    54      1.150584  4 C  py                 8     -0.700032  1 Na py         
+    15     -0.669018  1 Na d -1              23     -0.650646  2 O  pz         
+    37      0.650646  3 O  pz                68      0.609607  5 C  py         
+    24      0.432746  2 O  s                 38     -0.432746  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.397428D+00  Symmetry=b1
-              MO Center=  5.3D-17,  9.5D-14,  9.3D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.397999D+00  Symmetry=b1
+              MO Center=  2.4D-17,  9.7D-14,  9.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.626041  4 C  d  1              73     -0.500508  5 C  d  1       
-    53      0.248047  4 C  px                28      0.236579  2 O  d -2       
-    42     -0.236579  3 O  d -2              17      0.123347  1 Na d  1       
-    63      0.123355  5 C  px                25     -0.100036  2 O  px         
-    39     -0.100036  3 O  px                49     -0.100504  4 C  px         
+    59      0.625979  4 C  d  1              73     -0.500699  5 C  d  1       
+    53      0.247891  4 C  px                28      0.236511  2 O  d -2       
+    42     -0.236511  3 O  d -2              17      0.123786  1 Na d  1       
+    63      0.123349  5 C  px                49     -0.100620  4 C  px         
+    25     -0.099308  2 O  px                39     -0.099308  3 O  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.446249D+00  Symmetry=a2
-              MO Center=  7.1D-18, -3.3D-14,  3.6D-01, r^2= 1.5D+00
+ Vector   58  Occ=0.000000D+00  E= 1.446612D+00  Symmetry=a2
+              MO Center=  5.1D-17, -3.4D-14,  3.6D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.605414  4 C  d -2              28     -0.290525  2 O  d -2       
-    42     -0.290525  3 O  d -2              31      0.261725  2 O  d  1       
-    45     -0.261725  3 O  d  1              70      0.217903  5 C  d -2       
-    25      0.137531  2 O  px                39     -0.137531  3 O  px         
-    14      0.084740  1 Na d -2              21      0.054891  2 O  px         
+    56      0.605274  4 C  d -2              28     -0.290772  2 O  d -2       
+    42     -0.290772  3 O  d -2              31      0.261642  2 O  d  1       
+    45     -0.261642  3 O  d  1              70      0.217888  5 C  d -2       
+    25      0.137397  2 O  px                39     -0.137397  3 O  px         
+    14      0.084805  1 Na d -2              21      0.054871  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.710910D+00  Symmetry=a2
-              MO Center=  2.3D-16,  4.3D-15,  1.9D+00, r^2= 9.2D-01
+ Vector   59  Occ=0.000000D+00  E= 1.711221D+00  Symmetry=a2
+              MO Center=  5.9D-17,  4.6D-15,  1.9D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.969148  5 C  d -2              28      0.129096  2 O  d -2       
-    42      0.129096  3 O  d -2              31     -0.082825  2 O  d  1       
-    45      0.082825  3 O  d  1              56     -0.072004  4 C  d -2       
-    21     -0.052234  2 O  px                35      0.052234  3 O  px         
-    25      0.046163  2 O  px                39     -0.046163  3 O  px         
+    70      0.969152  5 C  d -2              28      0.129161  2 O  d -2       
+    42      0.129161  3 O  d -2              31     -0.082721  2 O  d  1       
+    45      0.082721  3 O  d  1              56     -0.071975  4 C  d -2       
+    21     -0.052231  2 O  px                35      0.052231  3 O  px         
+    25      0.046194  2 O  px                39     -0.046194  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.736198D+00  Symmetry=a1
-              MO Center=  1.6D-16, -4.8D-14, -2.2D-01, r^2= 2.8D+00
+ Vector   60  Occ=0.000000D+00  E= 1.736535D+00  Symmetry=a1
+              MO Center=  1.4D-16, -2.7D-14, -2.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.545432  2 O  s                 38      2.545432  3 O  s          
-    55      1.609141  4 C  pz                20     -1.149066  2 O  s          
-    34     -1.149066  3 O  s                 52     -1.071630  4 C  s          
-    26      0.940884  2 O  py                40     -0.940884  3 O  py         
-     9     -0.855572  1 Na pz                 6     -0.809617  1 Na s          
+    24      2.546207  2 O  s                 38      2.546207  3 O  s          
+    55      1.601191  4 C  pz                20     -1.150223  2 O  s          
+    34     -1.150223  3 O  s                 52     -1.077891  4 C  s          
+    26      0.940916  2 O  py                40     -0.940916  3 O  py         
+     9     -0.856861  1 Na pz                 6     -0.811220  1 Na s          
 
- Vector   61  Occ=0.000000D+00  E= 1.778889D+00  Symmetry=a1
-              MO Center=  8.1D-17,  8.5D-14,  6.5D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.779692D+00  Symmetry=a1
+              MO Center= -1.6D-17,  9.2D-14,  6.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.536590  4 C  s                 66     -1.355958  5 C  s          
-    55      1.077817  4 C  pz                24     -0.744230  2 O  s          
-    38     -0.744230  3 O  s                 48     -0.639397  4 C  s          
-    27     -0.463560  2 O  pz                41     -0.463560  3 O  pz         
-    58      0.442479  4 C  d  0              20      0.386389  2 O  s          
+    52      2.536659  4 C  s                 66     -1.358599  5 C  s          
+    55      1.084093  4 C  pz                24     -0.736313  2 O  s          
+    38     -0.736313  3 O  s                 48     -0.641564  4 C  s          
+    27     -0.465270  2 O  pz                41     -0.465270  3 O  pz         
+    58      0.443000  4 C  d  0              20      0.382743  2 O  s          
 
- Vector   62  Occ=0.000000D+00  E= 1.834643D+00  Symmetry=b2
-              MO Center= -4.3D-17,  2.1D-13,  1.5D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.834923D+00  Symmetry=b2
+              MO Center=  4.1D-17,  2.2D-13,  1.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.556422  2 O  d  0              44     -0.556422  3 O  d  0       
-    57     -0.483883  4 C  d -1              68      0.462375  5 C  py         
-    24      0.398036  2 O  s                 38     -0.398036  3 O  s          
-    22      0.277582  2 O  py                36      0.277582  3 O  py         
-    15      0.262229  1 Na d -1               8      0.226982  1 Na py         
+    30      0.556493  2 O  d  0              44     -0.556493  3 O  d  0       
+    57     -0.483567  4 C  d -1              68      0.468712  5 C  py         
+    24      0.390374  2 O  s                 38     -0.390374  3 O  s          
+    22      0.277916  2 O  py                36      0.277916  3 O  py         
+    15      0.261411  1 Na d -1               8      0.226578  1 Na py         
 
- Vector   63  Occ=0.000000D+00  E= 1.861590D+00  Symmetry=a2
-              MO Center=  1.1D-15,  3.5D-12, -3.9D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.861924D+00  Symmetry=a2
+              MO Center=  9.8D-16,  3.6D-12, -3.9D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.547132  2 O  d  1              45     -0.547132  3 O  d  1       
-    28      0.452596  2 O  d -2              42      0.452596  3 O  d -2       
-    14      0.112723  1 Na d -2              25      0.079407  2 O  px         
-    39     -0.079407  3 O  px                21     -0.052440  2 O  px         
-    35      0.052440  3 O  px                70     -0.031748  5 C  d -2       
+    31      0.547341  2 O  d  1              45     -0.547341  3 O  d  1       
+    28      0.452350  2 O  d -2              42      0.452350  3 O  d -2       
+    14      0.112976  1 Na d -2              25      0.079424  2 O  px         
+    39     -0.079424  3 O  px                21     -0.052421  2 O  px         
+    35      0.052421  3 O  px                70     -0.031817  5 C  d -2       
 
- Vector   64  Occ=0.000000D+00  E= 1.872655D+00  Symmetry=b1
-              MO Center= -4.4D-17, -3.6D-12,  2.5D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.873130D+00  Symmetry=b1
+              MO Center= -2.8D-17, -3.6D-12,  2.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.618676  2 O  d  1              45      0.618676  3 O  d  1       
-    73      0.405240  5 C  d  1              28      0.214121  2 O  d -2       
-    42     -0.214121  3 O  d -2              17      0.189103  1 Na d  1       
-    67      0.126971  5 C  px                 7     -0.125162  1 Na px         
-    59      0.100083  4 C  d  1              53     -0.094926  4 C  px         
+    31      0.618914  2 O  d  1              45      0.618914  3 O  d  1       
+    73      0.404782  5 C  d  1              28      0.213901  2 O  d -2       
+    42     -0.213901  3 O  d -2              17      0.189365  1 Na d  1       
+    67      0.126722  5 C  px                 7     -0.125430  1 Na px         
+    59      0.100251  4 C  d  1              53     -0.094375  4 C  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.898821D+00  Symmetry=b2
-              MO Center= -8.8D-16,  7.1D-14,  8.1D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.899057D+00  Symmetry=b2
+              MO Center= -9.0D-16,  4.2D-14,  8.0D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.370074  4 C  py                24      3.177577  2 O  s          
-    38     -3.177577  3 O  s                 68     -1.544005  5 C  py         
-    20     -1.134553  2 O  s                 34      1.134553  3 O  s          
-    26      0.743808  2 O  py                40      0.743808  3 O  py         
-    76     -0.530397  6 H  s                 78      0.530397  7 H  s          
+    54      3.363708  4 C  py                24      3.174280  2 O  s          
+    38     -3.174280  3 O  s                 68     -1.541192  5 C  py         
+    20     -1.133916  2 O  s                 34      1.133916  3 O  s          
+    26      0.743236  2 O  py                40      0.743236  3 O  py         
+    76     -0.529322  6 H  s                 78      0.529322  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.953048D+00  Symmetry=a1
-              MO Center=  1.1D-16, -5.2D-14,  3.6D-01, r^2= 2.4D+00
+ Vector   66  Occ=0.000000D+00  E= 1.953411D+00  Symmetry=a1
+              MO Center=  1.1D-16, -9.4D-14,  3.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.224443  4 C  pz                52     -1.877035  4 C  s          
-    24      0.996453  2 O  s                 38      0.996453  3 O  s          
-    66     -0.904697  5 C  s                  9      0.788809  1 Na pz         
-     6      0.729313  1 Na s                 30     -0.505925  2 O  d  0       
-    44     -0.505925  3 O  d  0              26      0.503238  2 O  py         
+    55      2.226849  4 C  pz                52     -1.876320  4 C  s          
+    24      0.996716  2 O  s                 38      0.996716  3 O  s          
+    66     -0.903776  5 C  s                  9      0.789166  1 Na pz         
+     6      0.730119  1 Na s                 30     -0.506388  2 O  d  0       
+    44     -0.506388  3 O  d  0              26      0.503820  2 O  py         
 
- Vector   67  Occ=0.000000D+00  E= 2.000959D+00  Symmetry=b2
-              MO Center=  9.0D-18, -1.1D-13,  3.3D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 2.001081D+00  Symmetry=b2
+              MO Center=  2.5D-17, -6.6D-14,  3.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.344880  4 C  py                24      1.490376  2 O  s          
-    38     -1.490376  3 O  s                 68     -0.947143  5 C  py         
-    27      0.620007  2 O  pz                41     -0.620007  3 O  pz         
-    32      0.463389  2 O  d  2              46     -0.463389  3 O  d  2       
-    71      0.413531  5 C  d -1              57     -0.408820  4 C  d -1       
+    54      2.352855  4 C  py                24      1.497217  2 O  s          
+    38     -1.497217  3 O  s                 68     -0.950972  5 C  py         
+    27      0.620982  2 O  pz                41     -0.620982  3 O  pz         
+    32      0.463042  2 O  d  2              46     -0.463042  3 O  d  2       
+    71      0.414707  5 C  d -1              57     -0.408998  4 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.078757D+00  Symmetry=a1
-              MO Center=  7.9D-17, -1.1D-13,  1.2D+00, r^2= 2.2D+00
+ Vector   68  Occ=0.000000D+00  E= 2.079451D+00  Symmetry=a1
+              MO Center=  5.5D-17, -1.1D-13,  1.2D+00, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.377937  5 C  s                 55     -0.796475  4 C  pz         
-    74     -0.698220  5 C  d  2              24     -0.547870  2 O  s          
-    38     -0.547870  3 O  s                 62     -0.464802  5 C  s          
-    60     -0.401927  4 C  d  2              69     -0.385338  5 C  pz         
-    75     -0.367211  6 H  s                 77     -0.367211  7 H  s          
+    66      1.385174  5 C  s                 55     -0.808278  4 C  pz         
+    74     -0.696685  5 C  d  2              24     -0.551203  2 O  s          
+    38     -0.551203  3 O  s                 62     -0.464770  5 C  s          
+    60     -0.404350  4 C  d  2              69     -0.391168  5 C  pz         
+    75     -0.366528  6 H  s                 77     -0.366528  7 H  s          
 
- Vector   69  Occ=0.000000D+00  E= 2.096825D+00  Symmetry=b1
-              MO Center= -5.8D-18, -2.1D-14,  8.7D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.097217D+00  Symmetry=b1
+              MO Center= -1.2D-17, -2.1D-14,  8.7D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.701612  5 C  d  1              53     -0.602772  4 C  px         
-    28      0.419825  2 O  d -2              42     -0.419825  3 O  d -2       
-    31     -0.382461  2 O  d  1              45     -0.382461  3 O  d  1       
-    25      0.327203  2 O  px                39      0.327203  3 O  px         
-    67      0.276833  5 C  px                49     -0.244481  4 C  px         
+    73      0.701602  5 C  d  1              53     -0.603325  4 C  px         
+    28      0.420184  2 O  d -2              42     -0.420184  3 O  d -2       
+    31     -0.382103  2 O  d  1              45     -0.382103  3 O  d  1       
+    25      0.327426  2 O  px                39      0.327426  3 O  px         
+    67      0.276918  5 C  px                49     -0.244195  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.121185D+00  Symmetry=b2
-              MO Center= -2.7D-17,  2.7D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.120868D+00  Symmetry=b2
+              MO Center= -4.5D-17,  2.2D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.104649  4 C  py                24      1.568689  2 O  s          
-    38     -1.568689  3 O  s                 68     -1.340870  5 C  py         
-    71     -0.760371  5 C  d -1              75     -0.639978  6 H  s          
-    77      0.639978  7 H  s                 20     -0.505789  2 O  s          
-    34      0.505789  3 O  s                 27      0.475143  2 O  pz         
+    54      2.107860  4 C  py                24      1.570414  2 O  s          
+    38     -1.570414  3 O  s                 68     -1.346180  5 C  py         
+    71     -0.760312  5 C  d -1              75     -0.640279  6 H  s          
+    77      0.640279  7 H  s                 20     -0.505791  2 O  s          
+    34      0.505791  3 O  s                 27      0.475191  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.197575D+00  Symmetry=a1
-              MO Center=  6.9D-17, -5.3D-14,  1.4D+00, r^2= 1.9D+00
+ Vector   71  Occ=0.000000D+00  E= 2.198619D+00  Symmetry=a1
+              MO Center=  6.9D-17, -5.7D-14,  1.4D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.201648  4 C  pz                69      0.755539  5 C  pz         
-    74     -0.665843  5 C  d  2              66     -0.615324  5 C  s          
-    72     -0.567092  5 C  d  0              24      0.505128  2 O  s          
-    38      0.505128  3 O  s                 60      0.451848  4 C  d  2       
-    75     -0.364530  6 H  s                 77     -0.364530  7 H  s          
+    55      1.196477  4 C  pz                69      0.750906  5 C  pz         
+    74     -0.668304  5 C  d  2              66     -0.609073  5 C  s          
+    72     -0.566977  5 C  d  0              24      0.503722  2 O  s          
+    38      0.503722  3 O  s                 60      0.449889  4 C  d  2       
+    75     -0.366584  6 H  s                 77     -0.366584  7 H  s          
 
- Vector   72  Occ=0.000000D+00  E= 2.474810D+00  Symmetry=a1
-              MO Center=  3.4D-16, -3.8D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.475157D+00  Symmetry=a1
+              MO Center=  3.4D-16, -2.3D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.116154  5 C  s                 52     -2.483857  4 C  s          
-    55     -2.253429  4 C  pz                69     -1.457880  5 C  pz         
-    72      0.864123  5 C  d  0              60      0.611693  4 C  d  2       
-    58     -0.500592  4 C  d  0              48      0.418194  4 C  s          
-    51     -0.383264  4 C  pz                65     -0.342205  5 C  pz         
+    66      3.117627  5 C  s                 52     -2.486242  4 C  s          
+    55     -2.252709  4 C  pz                69     -1.458021  5 C  pz         
+    72      0.863645  5 C  d  0              60      0.611747  4 C  d  2       
+    58     -0.501019  4 C  d  0              48      0.419423  4 C  s          
+    51     -0.383354  4 C  pz                65     -0.342429  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.507251D+00  Symmetry=b1
-              MO Center= -2.3D-16, -3.7D-14,  5.3D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.507376D+00  Symmetry=b1
+              MO Center= -2.2D-16, -3.5D-14,  5.3D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.892894  4 C  d  1              28     -0.582971  2 O  d -2       
-    42      0.582971  3 O  d -2              73      0.457878  5 C  d  1       
-    25     -0.282670  2 O  px                39     -0.282670  3 O  px         
-    53      0.208797  4 C  px                49      0.183909  4 C  px         
-    17     -0.069019  1 Na d  1              63      0.061415  5 C  px         
+    59      0.892801  4 C  d  1              28     -0.582714  2 O  d -2       
+    42      0.582714  3 O  d -2              73      0.458105  5 C  d  1       
+    25     -0.282538  2 O  px                39     -0.282538  3 O  px         
+    53      0.208522  4 C  px                49      0.183588  4 C  px         
+    17     -0.069016  1 Na d  1              63      0.061399  5 C  px         
 
- Vector   74  Occ=0.000000D+00  E= 2.667697D+00  Symmetry=a2
-              MO Center=  4.4D-17,  7.5D-16,  3.2D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.667988D+00  Symmetry=a2
+              MO Center=  1.0D-16, -2.0D-15,  3.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.034971  4 C  d -2              28      0.548433  2 O  d -2       
-    42      0.548433  3 O  d -2              31     -0.423080  2 O  d  1       
-    45      0.423080  3 O  d  1              25      0.251491  2 O  px         
-    39     -0.251491  3 O  px                70     -0.113239  5 C  d -2       
+    56      1.034917  4 C  d -2              28      0.548444  2 O  d -2       
+    42      0.548444  3 O  d -2              31     -0.422803  2 O  d  1       
+    45      0.422803  3 O  d  1              25      0.251473  2 O  px         
+    39     -0.251473  3 O  px                70     -0.113215  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.813339D+00  Symmetry=b2
-              MO Center= -4.4D-16,  9.7D-14,  5.4D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.813262D+00  Symmetry=b2
+              MO Center= -2.3D-17,  1.4D-13,  5.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.305001  2 O  s                 38     -2.305001  3 O  s          
-    54      2.128139  4 C  py                27      0.916695  2 O  pz         
-    41     -0.916695  3 O  pz                50      0.871926  4 C  py         
-    20     -0.840000  2 O  s                 34      0.840000  3 O  s          
-    26      0.823893  2 O  py                40      0.823893  3 O  py         
+    24      2.304330  2 O  s                 38     -2.304330  3 O  s          
+    54      2.129088  4 C  py                27      0.916587  2 O  pz         
+    41     -0.916587  3 O  pz                50      0.870679  4 C  py         
+    20     -0.839886  2 O  s                 34      0.839886  3 O  s          
+    26      0.823384  2 O  py                40      0.823384  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.941705D+00  Symmetry=a1
-              MO Center= -1.4D-17, -3.8D-13,  1.7D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.942074D+00  Symmetry=a1
+              MO Center= -8.5D-18, -5.6D-13,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.601272  4 C  s                 24      2.495932  2 O  s          
-    38      2.495932  3 O  s                 55      1.718385  4 C  pz         
-    26      1.439381  2 O  py                40     -1.439381  3 O  py         
-    48     -1.380251  4 C  s                 32     -0.720797  2 O  d  2       
-    46     -0.720797  3 O  d  2              20     -0.714877  2 O  s          
+    52     -2.602126  4 C  s                 24      2.495733  2 O  s          
+    38      2.495733  3 O  s                 55      1.719724  4 C  pz         
+    26      1.439629  2 O  py                40     -1.439629  3 O  py         
+    48     -1.378343  4 C  s                 32     -0.720748  2 O  d  2       
+    46     -0.720748  3 O  d  2              20     -0.715237  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.006058D+00  Symmetry=b2
-              MO Center=  2.4D-16,  2.0D-13,  5.0D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 3.005763D+00  Symmetry=b2
+              MO Center=  5.7D-17,  3.4D-13,  4.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.868292  2 O  s                 38     -1.868292  3 O  s          
-    54      1.502674  4 C  py                57     -1.164243  4 C  d -1       
-    50      1.119636  4 C  py                26      0.909443  2 O  py         
-    40      0.909443  3 O  py                32     -0.611867  2 O  d  2       
-    46      0.611867  3 O  d  2              68     -0.575454  5 C  py         
+    24      1.867898  2 O  s                 38     -1.867898  3 O  s          
+    54      1.502245  4 C  py                57     -1.163753  4 C  d -1       
+    50      1.120006  4 C  py                26      0.909623  2 O  py         
+    40      0.909623  3 O  py                32     -0.612160  2 O  d  2       
+    46      0.612160  3 O  d  2              68     -0.575010  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.116431D+00  Symmetry=a1
-              MO Center= -3.1D-17,  5.0D-14,  3.7D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.116503D+00  Symmetry=a1
+              MO Center= -3.1D-17,  3.7D-14,  3.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.046395  4 C  s                 58     -1.003567  4 C  d  0       
-    60     -0.910384  4 C  d  2              24     -0.766328  2 O  s          
-    38     -0.766328  3 O  s                 29     -0.740571  2 O  d -1       
-    43      0.740571  3 O  d -1              27     -0.623081  2 O  pz         
-    41     -0.623081  3 O  pz                48      0.593199  4 C  s          
+    52      1.051011  4 C  s                 58     -1.002848  4 C  d  0       
+    60     -0.911030  4 C  d  2              24     -0.768626  2 O  s          
+    38     -0.768626  3 O  s                 29     -0.740808  2 O  d -1       
+    43      0.740808  3 O  d -1              27     -0.623217  2 O  pz         
+    41     -0.623217  3 O  pz                48      0.593221  4 C  s          
 
 
    alpha - beta orbital overlaps 
@@ -16612,7 +16812,7 @@ task dft optimize
 
 
    alpha      1      2      3      4      5      6      7      8      9     10
-    beta      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      8      7      9     10
  overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
 
 
@@ -16633,7 +16833,7 @@ task dft optimize
 
    alpha     41     42     43     44     45     46     47     48     49     50
     beta     40     42     43     44     45     46     47     49     48     50
- overlap   0.997  0.995  1.000  0.964  0.998  1.000  0.997  0.966  1.000  0.969
+ overlap   0.997  0.995  1.000  0.965  0.998  1.000  0.997  0.966  1.000  0.968
 
 
    alpha     51     52     53     54     55     56     57     58     59     60
@@ -16658,13 +16858,13 @@ task dft optimize
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.20674271
+ x =   0.00000000 y =   0.00000000 z =  -0.20561682
 
  moments of inertia (a.u.)
  ------------------
-         724.603608187228           0.000000000000           0.000000000000
-           0.000000000000         573.464013991763           0.000000000000
-           0.000000000000           0.000000000000         151.139594195464
+         724.167275869073           0.000000000000           0.000000000000
+           0.000000000000         572.939849452777           0.000000000000
+           0.000000000000           0.000000000000         151.227426416297
 
      Multipole analysis of the density
      ---------------------------------
@@ -16674,19 +16874,34 @@ task dft optimize
      0   0 0 0     -0.000000    -21.000000    -20.000000     41.000000
 
      1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0     -0.000000      0.000000     -0.000000      0.000000
-     1   0 0 1     -2.508352     -2.126420      1.203390     -1.585322
+     1   0 1 0      0.000000     -0.000000      0.000000      0.000000
+     1   0 0 1     -2.504758     -2.146623      1.185505     -1.543640
 
-     2   2 0 0    -20.399210    -11.224367     -9.174842      0.000000
+     2   2 0 0    -20.397151    -11.223535     -9.173615      0.000000
      2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0    -26.406051    -53.129305    -51.956141     78.679396
+     2   0 2 0    -26.419231    -53.159566    -51.988348     78.728683
      2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -4.503293   -161.921189   -148.318570    305.736467
+     2   0 0 2     -4.567348   -161.812386   -148.198921    305.443958
+
+
+------------------------------------------------------------
+EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:        2         1         0         1         1
+   data(b): 1.05e+06  5.24e+05  0.00e+00  5.24e+05
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used      31 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-3.7D-05 hess= 1.1D-05 energy=   -390.213805 mode=downhill
- new step= 1.69                   predicted energy=   -390.213810
+     step= 1.00 grad=-2.8D-05 hess= 8.3D-06 energy=   -390.213862 mode=downhill
+ new step= 1.66                   predicted energy=   -390.213865
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -16708,13 +16923,13 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 na                  11.0000     0.00000000     0.00000000    -2.00455468
-    2 o                    8.0000     0.00000000    -1.12618490    -0.00409866
-    3 o                    8.0000     0.00000000     1.12618490    -0.00409866
-    4 c                    6.0000     0.00000000     0.00000000     0.59970409
-    5 c                    6.0000     0.00000000     0.00000000     2.06959164
-    6 h                    1.0000     0.00000000    -0.93509437     2.62194937
-    7 h                    1.0000     0.00000000     0.93509437     2.62194937
+    1 na                  11.0000     0.00000000     0.00000000    -2.00151758
+    2 o                    8.0000     0.00000000    -1.12674675    -0.00375513
+    3 o                    8.0000     0.00000000     1.12674675    -0.00375513
+    4 c                    6.0000     0.00000000     0.00000000     0.59985211
+    5 c                    6.0000     0.00000000     0.00000000     2.06917015
+    6 h                    1.0000     0.00000000    -0.93585243     2.62022402
+    7 h                    1.0000     0.00000000     0.93585243     2.62022402
 
       Atomic Mass 
       ----------- 
@@ -16725,13 +16940,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)     169.0320608068
+ Effective nuclear repulsion energy (a.u.)     169.0866596136
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -1.6176185374
+     0.0000000000     0.0000000000    -1.5537209293
 
       Symmetry information
       --------------------
@@ -16784,33 +16999,18 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 11.000  1.755
-    2  8.000  1.720
-    3  8.000  1.720
-    4  6.000  2.000
-    5  6.000  2.000
-    6  1.000  1.300
-    7  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -3.78805907     1.755
-     2    0.00000000   -2.12818087   -0.00774535     1.720
-     3    0.00000000    2.12818087   -0.00774535     1.720
-     4    0.00000000    0.00000000    1.13327641     2.000
-     5    0.00000000    0.00000000    3.91096110     2.000
-     6    0.00000000   -1.76707213    4.95476587     1.300
-     7    0.00000000    1.76707213    4.95476587     1.300
+     1    0.00000000    0.00000000   -3.78231978     1.755
+     2    0.00000000   -2.12924261   -0.00709616     1.720
+     3    0.00000000    2.12924261   -0.00709616     1.720
+     4    0.00000000    0.00000000    1.13355613     2.000
+     5    0.00000000    0.00000000    3.91016461     2.000
+     6    0.00000000   -1.76850465    4.95150543     1.300
+     7    0.00000000    1.76850465    4.95150543     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -16823,9 +17023,24 @@ task dft optimize
     6 (     16,     0 )       0
     7 (     16,     0 )       0
  number of -cosmo- surface points =      116
- molecular surface =    108.472 angstrom**2
- molecular volume  =     64.394 angstrom**3
+ molecular surface =    108.409 angstrom**2
+ molecular volume  =     64.357 angstrom**3
  G(cav/disp)       =      1.402 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 11.000  1.755
+    2  8.000  1.720
+    3  8.000  1.720
+    4  6.000  2.000
+    5  6.000  2.000
+    6  1.000  1.300
+    7  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -16842,7 +17057,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -16885,7 +17100,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -16912,7 +17127,7 @@ task dft optimize
   Orbital symmetries:
 
      1 a1          2 b2          3 a1          4 a1          5 a1      
-     6 a1          7 b1          8 a1          9 b2         10 a1      
+     6 a1          7 a1          8 b1          9 b2         10 a1      
     11 b2         12 a1         13 a1         14 b2         15 a1      
     16 b1         17 b2         18 a1         19 a2         20 b2      
     21 b1         22 a1         23 b1         24 b2         25 a1      
@@ -16937,158 +17152,170 @@ task dft optimize
     26 b1         27 a1         28 a1         29 b2         30 b1      
     31 b2      
 
-   Time after variat. SCF:    101.1
-   Time prior to 1st pass:    101.1
+   Time after variat. SCF:     36.1
+   Time prior to 1st pass:     36.1
+
+ Integral file          = ./cosmo_h2cco2na_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     15        Max. records in file   = 120109
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.205D+05 #integrals = 1.260D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     3  moved=     7  time=   0.0
+
 
  Grid_pts file          = ./cosmo_h2cco2na_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   = 506625431
+ Max. records in memory =     12        Max. recs in file   =    640537
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -390.1647087929 -5.59D+02  1.83D-03  2.79D-03   101.9
-                                                     1.84D-03  2.72D-03
- d= 0,ls=0.0,diis     2   -390.1676388946 -2.93D-03  4.70D-04  1.27D-03   102.7
-                                                     4.54D-04  1.21D-03
- d= 0,ls=0.0,diis     3   -390.1681020056 -4.63D-04  1.42D-04  2.39D-04   103.4
-                                                     1.37D-04  2.34D-04
- d= 0,ls=0.0,diis     4   -390.1681773781 -7.54D-05  4.87D-05  5.19D-05   104.1
-                                                     4.85D-05  5.20D-05
- d= 0,ls=0.0,diis     5   -390.1681965815 -1.92D-05  1.38D-05  2.05D-06   104.9
-                                                     1.24D-05  1.74D-06
- d= 0,ls=0.0,diis     6   -390.1681975579 -9.76D-07  2.18D-06  1.53D-08   105.6
-                                                     2.23D-06  1.76D-08
+ d= 0,ls=0.0,diis     1   -390.1648626980 -5.59D+02  1.81D-03  2.73D-03    36.7
+                                                     1.81D-03  2.66D-03
+ d= 0,ls=0.0,diis     2   -390.1677410560 -2.88D-03  4.63D-04  1.27D-03    36.9
+                                                     4.47D-04  1.21D-03
+ d= 0,ls=0.0,diis     3   -390.1681845358 -4.43D-04  1.45D-04  2.64D-04    37.1
+                                                     1.40D-04  2.60D-04
+ d= 0,ls=0.0,diis     4   -390.1682674075 -8.29D-05  4.95D-05  5.32D-05    37.3
+                                                     4.90D-05  5.29D-05
+ d= 0,ls=0.0,diis     5   -390.1682873087 -1.99D-05  1.36D-05  1.91D-06    37.5
+                                                     1.22D-05  1.61D-06
+ d= 0,ls=0.0,diis     6   -390.1682882286 -9.20D-07  2.04D-06  1.37D-08    37.7
+                                                     2.20D-06  1.62D-08
  Alternative 1
- -atmefc- energy =       0.372712210963
- -elcefc- energy =      -0.456444422199
- -efcefc- energy =       0.041866105618
+ -atmefc- energy =       0.354264667098
+ -elcefc- energy =      -0.438049210387
+ -efcefc- energy =       0.041892271645
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.041866105618
- -allefc- energy =      -0.083732211236     -0.083732211236
- -ecos  - energy =       0.414578316581
+ -solnrg- energy =      -0.041892271645
+ -allefc- energy =      -0.083784543289     -0.083784543289
+ -ecos  - energy =       0.396156938743
  Alternative 2
- -atmefc- energy =       0.372712210963
- -elcefc- energy =      -0.456444422199
- -allefc- energy =      -0.083732211236
- -solnrg- energy =      -0.041866105618
- -ecos  - energy =       0.414578316581
+ -atmefc- energy =       0.354264667098
+ -elcefc- energy =      -0.438049210387
+ -allefc- energy =      -0.083784543289
+ -solnrg- energy =      -0.041892271645
+ -ecos  - energy =       0.396156938743
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -390.2100636772 -4.19D-02  1.61D-03  2.55D-03   106.5
-                                                     1.61D-03  2.50D-03
+ d= 0,ls=0.0,diis     1   -390.2101805132 -4.19D-02  1.59D-03  2.50D-03    38.0
+                                                     1.59D-03  2.46D-03
  Alternative 1
- -atmefc- energy =       0.399648768971
- -elcefc- energy =      -0.498171579730
- -efcefc- energy =       0.049261405379
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.049261405379
- -allefc- energy =      -0.098522810759     -0.098522810759
- -ecos  - energy =       0.448910174351
+ -atmefc- energy =       0.377134578431
+ -elcefc- energy =      -0.475433970229
+ -efcefc- energy =       0.049149695899
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.049149695899
+ -allefc- energy =      -0.098299391798     -0.098299391798
+ -ecos  - energy =       0.426284274330
  Alternative 2
- -atmefc- energy =       0.399648768971
- -elcefc- energy =      -0.498171579730
- -allefc- energy =      -0.098522810759
- -solnrg- energy =      -0.049261405379
- -ecos  - energy =       0.448910174351
- d= 0,ls=0.0,diis     2   -390.2134447824 -3.38D-03  3.79D-04  8.78D-04   107.4
-                                                     3.61D-04  8.46D-04
+ -atmefc- energy =       0.377134578431
+ -elcefc- energy =      -0.475433970229
+ -allefc- energy =      -0.098299391798
+ -solnrg- energy =      -0.049149695899
+ -ecos  - energy =       0.426284274330
+ d= 0,ls=0.0,diis     2   -390.2134951093 -3.31D-03  3.78D-04  8.96D-04    38.2
+                                                     3.60D-04  8.65D-04
  Alternative 1
- -atmefc- energy =       0.387385852472
- -elcefc- energy =      -0.484779401204
- -efcefc- energy =       0.048696774366
+ -atmefc- energy =       0.365757012921
+ -elcefc- energy =      -0.462937373663
+ -efcefc- energy =       0.048590180371
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.048696774366
- -allefc- energy =      -0.097393548732     -0.097393548732
- -ecos  - energy =       0.436082626838
+ -solnrg- energy =      -0.048590180371
+ -allefc- energy =      -0.097180360742     -0.097180360742
+ -ecos  - energy =       0.414347193292
  Alternative 2
- -atmefc- energy =       0.387385852472
- -elcefc- energy =      -0.484779401204
- -allefc- energy =      -0.097393548732
- -solnrg- energy =      -0.048696774366
- -ecos  - energy =       0.436082626838
- d= 0,ls=0.0,diis     3   -390.2136824386 -2.38D-04  1.45D-04  3.38D-04   108.3
-                                                     1.41D-04  3.32D-04
+ -atmefc- energy =       0.365757012921
+ -elcefc- energy =      -0.462937373663
+ -allefc- energy =      -0.097180360742
+ -solnrg- energy =      -0.048590180371
+ -ecos  - energy =       0.414347193292
+ d= 0,ls=0.0,diis     3   -390.2137286393 -2.34D-04  1.46D-04  3.56D-04    38.5
+                                                     1.42D-04  3.50D-04
  Alternative 1
- -atmefc- energy =       0.389926459623
- -elcefc- energy =      -0.487980637062
- -efcefc- energy =       0.049027088720
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.049027088720
- -allefc- energy =      -0.098054177439     -0.098054177439
- -ecos  - energy =       0.438953548342
+ -atmefc- energy =       0.367939793155
+ -elcefc- energy =      -0.465781911911
+ -efcefc- energy =       0.048921059378
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.048921059378
+ -allefc- energy =      -0.097842118756     -0.097842118756
+ -ecos  - energy =       0.416860852533
  Alternative 2
- -atmefc- energy =       0.389926459623
- -elcefc- energy =      -0.487980637062
- -allefc- energy =      -0.098054177439
- -solnrg- energy =      -0.049027088720
- -ecos  - energy =       0.438953548342
- d= 0,ls=0.0,diis     4   -390.2137955504 -1.13D-04  4.61D-05  4.27D-05   109.2
-                                                     4.59D-05  4.23D-05
+ -atmefc- energy =       0.367939793155
+ -elcefc- energy =      -0.465781911911
+ -allefc- energy =      -0.097842118756
+ -solnrg- energy =      -0.048921059378
+ -ecos  - energy =       0.416860852533
+ d= 0,ls=0.0,diis     4   -390.2138483085 -1.20D-04  4.58D-05  4.13D-05    38.7
+                                                     4.54D-05  4.05D-05
  Alternative 1
- -atmefc- energy =       0.390432654844
- -elcefc- energy =      -0.488635772370
- -efcefc- energy =       0.049101558763
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.049101558763
- -allefc- energy =      -0.098203117527     -0.098203117527
- -ecos  - energy =       0.439534213607
+ -atmefc- energy =       0.368418912874
+ -elcefc- energy =      -0.466403674607
+ -efcefc- energy =       0.048992380866
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.048992380866
+ -allefc- energy =      -0.097984761733     -0.097984761733
+ -ecos  - energy =       0.417411293740
  Alternative 2
- -atmefc- energy =       0.390432654844
- -elcefc- energy =      -0.488635772370
- -allefc- energy =      -0.098203117527
- -solnrg- energy =      -0.049101558763
- -ecos  - energy =       0.439534213607
- d= 0,ls=0.0,diis     5   -390.2138127108 -1.72D-05  1.02D-05  1.19D-06   110.1
-                                                     9.00D-06  1.00D-06
+ -atmefc- energy =       0.368418912874
+ -elcefc- energy =      -0.466403674607
+ -allefc- energy =      -0.097984761733
+ -solnrg- energy =      -0.048992380866
+ -ecos  - energy =       0.417411293740
+ d= 0,ls=0.0,diis     5   -390.2138650085 -1.67D-05  1.02D-05  1.12D-06    39.0
+                                                     8.97D-06  9.42D-07
  Alternative 1
- -atmefc- energy =       0.389959571693
- -elcefc- energy =      -0.488185665749
- -efcefc- energy =       0.049113047028
+ -atmefc- energy =       0.367971360311
+ -elcefc- energy =      -0.465979341431
+ -efcefc- energy =       0.049003990560
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.049113047028
- -allefc- energy =      -0.098226094056     -0.098226094056
- -ecos  - energy =       0.439072618721
+ -solnrg- energy =      -0.049003990560
+ -allefc- energy =      -0.098007981120     -0.098007981120
+ -ecos  - energy =       0.416975350871
  Alternative 2
- -atmefc- energy =       0.389959571693
- -elcefc- energy =      -0.488185665749
- -allefc- energy =      -0.098226094056
- -solnrg- energy =      -0.049113047028
- -ecos  - energy =       0.439072618721
- d= 0,ls=0.0,diis     6   -390.2138132626 -5.52D-07  1.62D-06  2.08D-08   111.0
-                                                     1.70D-06  2.05D-08
+ -atmefc- energy =       0.367971360311
+ -elcefc- energy =      -0.465979341431
+ -allefc- energy =      -0.098007981120
+ -solnrg- energy =      -0.049003990560
+ -ecos  - energy =       0.416975350871
+ d= 0,ls=0.0,diis     6   -390.2138655351 -5.27D-07  1.48D-06  1.86D-08    39.2
+                                                     1.66D-06  1.98D-08
 
 
-         Total DFT energy =     -390.213813262623
-      One electron energy =     -877.623106030251
-           Coulomb energy =      361.274407157159
-    Exchange-Corr. energy =      -43.336247815046
- Nuclear repulsion energy =      169.032060806793
+         Total DFT energy =     -390.213865535127
+      One electron energy =     -877.700809147200
+           Coulomb energy =      361.319388986315
+    Exchange-Corr. energy =      -43.336080338762
+ Nuclear repulsion energy =      169.086659613649
 
-             COSMO energy =        0.439072618721
+             COSMO energy =        0.416975350871
 
- Numeric. integr. density =       41.000002850503
+ Numeric. integr. density =       40.999998570051
 
-     Total iterative time =      9.9s
+     Total iterative time =      3.1s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -390.168197557874
-                 sol phase energy =      -390.213813262623
- (electrostatic) solvation energy =         0.045615704749 (   28.62 kcal/mol)
+                 gas phase energy =      -390.168288228583
+                 sol phase energy =      -390.213865535127
+ (electrostatic) solvation energy =         0.045577306543 (   28.60 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -17104,1482 +17331,1482 @@ task dft optimize
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.844524D+01  Symmetry=a1
-              MO Center= -1.5D-23, -3.7D-21, -2.0D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.844498D+01  Symmetry=a1
+              MO Center= -1.5D-23, -5.9D-22, -2.0D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997729  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909450D+01  Symmetry=b2
-              MO Center= -2.8D-17,  9.9D-13, -4.0D-03, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909420D+01  Symmetry=b2
+              MO Center= -3.6D-17, -9.4D-11, -3.7D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703708  2 O  s                 33     -0.703708  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909443D+01  Symmetry=a1
-              MO Center=  2.1D-31, -9.9D-13, -4.1D-03, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909413D+01  Symmetry=a1
+              MO Center= -1.4D-20,  9.4D-11, -3.7D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703672  2 O  s                 33      0.703672  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027593D+01  Symmetry=a1
-              MO Center=  5.9D-20, -3.8D-18,  6.0D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027564D+01  Symmetry=a1
+              MO Center= -1.3D-20, -2.2D-17,  6.0D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995136  4 C  s                 48      0.036594  4 C  s          
+    47      0.995136  4 C  s                 48      0.036589  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.019505D+01  Symmetry=a1
-              MO Center=  3.4D-21, -1.3D-18,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.019471D+01  Symmetry=a1
+              MO Center=  1.3D-20,  2.5D-20,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.994986  5 C  s                 62      0.035509  5 C  s          
+    61      0.994986  5 C  s                 62      0.035514  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.182563D+00  Symmetry=a1
-              MO Center= -2.0D-17,  2.7D-18, -2.0D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.182368D+00  Symmetry=a1
+              MO Center=  1.7D-17, -8.2D-19, -2.0D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026787  1 Na s                  1     -0.246128  1 Na s          
+     2      1.026783  1 Na s                  1     -0.246127  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.115327D+00  Symmetry=b1
-              MO Center=  1.2D-14,  1.5D-17, -2.0D+00, r^2= 2.4D-01
+ Vector    7  Occ=1.000000D+00  E=-1.115117D+00  Symmetry=b1
+              MO Center= -3.1D-14, -1.8D-17, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.996059  1 Na px         
+     3      0.996057  1 Na px         
 
- Vector    8  Occ=1.000000D+00  E=-1.115226D+00  Symmetry=a1
-              MO Center= -1.2D-14, -1.7D-15, -2.0D+00, r^2= 3.3D-01
+ Vector    8  Occ=1.000000D+00  E=-1.115089D+00  Symmetry=a1
+              MO Center=  3.1D-14,  8.1D-16, -2.0D+00, r^2= 3.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.983963  1 Na pz                24      0.040713  2 O  s          
-    38      0.040713  3 O  s                 20      0.035846  2 O  s          
-    34      0.035846  3 O  s                 48      0.028600  4 C  s          
+     5      0.983906  1 Na pz                24      0.040797  2 O  s          
+    38      0.040797  3 O  s                 20      0.035888  2 O  s          
+    34      0.035888  3 O  s                 48      0.028620  4 C  s          
 
- Vector    9  Occ=1.000000D+00  E=-1.114391D+00  Symmetry=b2
-              MO Center= -6.0D-17,  1.1D-15, -2.0D+00, r^2= 2.4D-01
+ Vector    9  Occ=1.000000D+00  E=-1.114169D+00  Symmetry=b2
+              MO Center=  1.6D-17, -5.1D-16, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.995069  1 Na py         
+     4      0.995053  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.024450D+00  Symmetry=a1
-              MO Center= -1.6D-17, -1.1D-14,  1.5D-01, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.023824D+00  Symmetry=a1
+              MO Center=  6.4D-18,  4.7D-15,  1.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.280450  2 O  s                 34      0.280450  3 O  s          
-    24      0.273256  2 O  s                 38      0.273256  3 O  s          
-    48      0.255908  4 C  s                  5     -0.152134  1 Na pz         
-    47     -0.133421  4 C  s                 19     -0.129623  2 O  s          
-    33     -0.129623  3 O  s                 22      0.098739  2 O  py         
+    20      0.280468  2 O  s                 34      0.280468  3 O  s          
+    24      0.273586  2 O  s                 38      0.273586  3 O  s          
+    48      0.255932  4 C  s                  5     -0.152414  1 Na pz         
+    47     -0.133339  4 C  s                 19     -0.129645  2 O  s          
+    33     -0.129645  3 O  s                 22      0.098661  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.334257D-01  Symmetry=b2
-              MO Center=  7.6D-17,  9.9D-15,  1.5D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.329781D-01  Symmetry=b2
+              MO Center=  5.0D-31, -5.2D-15,  1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.336932  2 O  s                 38     -0.336932  3 O  s          
-    20      0.331729  2 O  s                 34     -0.331729  3 O  s          
-    50     -0.255924  4 C  py                19     -0.151891  2 O  s          
-    33      0.151891  3 O  s                 22      0.076119  2 O  py         
-    36      0.076119  3 O  py                23      0.050995  2 O  pz         
+    24      0.337146  2 O  s                 38     -0.337146  3 O  s          
+    20      0.331756  2 O  s                 34     -0.331756  3 O  s          
+    50     -0.255713  4 C  py                19     -0.151905  2 O  s          
+    33      0.151905  3 O  s                 22      0.076077  2 O  py         
+    36      0.076077  3 O  py                23      0.050827  2 O  pz         
 
- Vector   12  Occ=1.000000D+00  E=-7.155481D-01  Symmetry=a1
-              MO Center=  1.2D-16,  9.3D-16,  1.7D+00, r^2= 1.3D+00
+ Vector   12  Occ=1.000000D+00  E=-7.152985D-01  Symmetry=a1
+              MO Center=  1.6D-17, -9.5D-16,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.376810  5 C  s                 66      0.374344  5 C  s          
-    51      0.212777  4 C  pz                61     -0.191770  5 C  s          
-    48      0.121551  4 C  s                 75      0.120437  6 H  s          
-    77      0.120437  7 H  s                 24     -0.114420  2 O  s          
-    38     -0.114420  3 O  s                 20     -0.096303  2 O  s          
+    62      0.376888  5 C  s                 66      0.374221  5 C  s          
+    51      0.212769  4 C  pz                61     -0.191776  5 C  s          
+    48      0.121655  4 C  s                 75      0.120469  6 H  s          
+    77      0.120469  7 H  s                 24     -0.114438  2 O  s          
+    38     -0.114438  3 O  s                 20     -0.096381  2 O  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.113948D-01  Symmetry=a1
-              MO Center= -1.3D-16,  8.5D-15,  1.2D+00, r^2= 2.7D+00
+ Vector   13  Occ=1.000000D+00  E=-5.111249D-01  Symmetry=a1
+              MO Center= -7.0D-17,  6.5D-16,  1.2D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65      0.312389  5 C  pz                48     -0.269908  4 C  s          
-    52     -0.239675  4 C  s                 24      0.219631  2 O  s          
-    38      0.219631  3 O  s                 20      0.143237  2 O  s          
-    34      0.143237  3 O  s                 66      0.136344  5 C  s          
-    22     -0.133189  2 O  py                36      0.133189  3 O  py         
+    65      0.312153  5 C  pz                48     -0.270246  4 C  s          
+    52     -0.238078  4 C  s                 24      0.219642  2 O  s          
+    38      0.219642  3 O  s                 20      0.143266  2 O  s          
+    34      0.143266  3 O  s                 66      0.135231  5 C  s          
+    22     -0.133564  2 O  py                36      0.133564  3 O  py         
 
- Vector   14  Occ=1.000000D+00  E=-4.448028D-01  Symmetry=b2
-              MO Center= -3.9D-16,  7.4D-14,  1.5D+00, r^2= 2.7D+00
+ Vector   14  Occ=1.000000D+00  E=-4.446937D-01  Symmetry=b2
+              MO Center=  2.1D-16,  1.7D-14,  1.5D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.377538  5 C  py                50      0.213272  4 C  py         
-    75     -0.182571  6 H  s                 77      0.182571  7 H  s          
-    68      0.174060  5 C  py                23     -0.163825  2 O  pz         
-    37      0.163825  3 O  pz                24      0.161745  2 O  s          
-    38     -0.161745  3 O  s                 22     -0.120599  2 O  py         
+    64      0.377826  5 C  py                50      0.213007  4 C  py         
+    75     -0.182812  6 H  s                 77      0.182812  7 H  s          
+    68      0.173684  5 C  py                23     -0.163582  2 O  pz         
+    37      0.163582  3 O  pz                24      0.161079  2 O  s          
+    38     -0.161079  3 O  s                 22     -0.120427  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.350053D-01  Symmetry=a1
-              MO Center= -2.5D-16, -6.3D-14,  5.3D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.346283D-01  Symmetry=a1
+              MO Center= -1.0D-15, -1.9D-14,  5.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.342035  4 C  pz                22     -0.304185  2 O  py         
-    36      0.304185  3 O  py                65     -0.234787  5 C  pz         
-    24      0.205247  2 O  s                 38      0.205247  3 O  s          
-    26     -0.177109  2 O  py                40      0.177109  3 O  py         
-    69     -0.127858  5 C  pz                20      0.113081  2 O  s          
+    51      0.342363  4 C  pz                22     -0.303953  2 O  py         
+    36      0.303953  3 O  py                65     -0.235309  5 C  pz         
+    24      0.204755  2 O  s                 38      0.204755  3 O  s          
+    26     -0.177124  2 O  py                40      0.177124  3 O  py         
+    69     -0.128617  5 C  pz                20      0.112811  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-4.061878D-01  Symmetry=b1
-              MO Center=  1.3D-16, -1.1D-16,  4.2D-01, r^2= 1.7D+00
+ Vector   16  Occ=1.000000D+00  E=-4.055322D-01  Symmetry=b1
+              MO Center=  9.0D-16,  3.6D-15,  4.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.365568  4 C  px                21      0.302957  2 O  px         
-    35      0.302957  3 O  px                53      0.189342  4 C  px         
-    25      0.186829  2 O  px                39      0.186829  3 O  px         
-    63      0.172928  5 C  px                67      0.105039  5 C  px         
+    49      0.365500  4 C  px                21      0.303124  2 O  px         
+    35      0.303124  3 O  px                25      0.187345  2 O  px         
+    39      0.187345  3 O  px                53      0.188095  4 C  px         
+    63      0.173228  5 C  px                67      0.105428  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.880386D-01  Symmetry=b2
-              MO Center=  1.7D-29, -1.5D-14,  8.0D-01, r^2= 3.1D+00
+ Vector   17  Occ=1.000000D+00  E=-3.878279D-01  Symmetry=b2
+              MO Center= -1.9D-16,  6.7D-15,  8.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.299083  4 C  py                64     -0.267781  5 C  py         
-    22     -0.255142  2 O  py                36     -0.255142  3 O  py         
-    23     -0.194061  2 O  pz                37      0.194061  3 O  pz         
-    75      0.154554  6 H  s                 77     -0.154554  7 H  s          
-    26     -0.153465  2 O  py                40     -0.153465  3 O  py         
+    50      0.299219  4 C  py                64     -0.267446  5 C  py         
+    22     -0.255277  2 O  py                36     -0.255277  3 O  py         
+    23     -0.194146  2 O  pz                37      0.194146  3 O  pz         
+    75      0.154472  6 H  s                 77     -0.154472  7 H  s          
+    26     -0.153639  2 O  py                40     -0.153639  3 O  py         
 
- Vector   18  Occ=1.000000D+00  E=-2.654338D-01  Symmetry=a1
-              MO Center= -2.1D-16,  2.9D-14,  2.2D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.650881D-01  Symmetry=a1
+              MO Center= -7.4D-17,  1.3D-14,  2.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.403538  2 O  pz                37      0.403538  3 O  pz         
-    27      0.281395  2 O  pz                41      0.281395  3 O  pz         
-    65      0.239529  5 C  pz                66     -0.232256  5 C  s          
-     6     -0.181934  1 Na s                 51     -0.128469  4 C  pz         
-    69      0.109564  5 C  pz                76      0.100875  6 H  s          
+    23      0.403570  2 O  pz                37      0.403570  3 O  pz         
+    27      0.281459  2 O  pz                41      0.281459  3 O  pz         
+    65      0.239263  5 C  pz                66     -0.232373  5 C  s          
+     6     -0.182378  1 Na s                 51     -0.128437  4 C  pz         
+    69      0.110074  5 C  pz                76      0.100776  6 H  s          
 
- Vector   19  Occ=1.000000D+00  E=-2.626335D-01  Symmetry=a2
-              MO Center=  2.5D-15,  1.4D-14,  7.7D-03, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.623626D-01  Symmetry=a2
+              MO Center= -2.1D-16,  8.8D-16,  7.9D-03, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.456733  2 O  px                35     -0.456733  3 O  px         
-    25      0.356763  2 O  px                39     -0.356763  3 O  px         
-    56     -0.040977  4 C  d -2       
+    21      0.456676  2 O  px                35     -0.456676  3 O  px         
+    25      0.356788  2 O  px                39     -0.356788  3 O  px         
+    56     -0.040924  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.417478D-01  Symmetry=b2
-              MO Center= -2.1D-15, -3.4D-14,  9.0D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.414841D-01  Symmetry=b2
+              MO Center= -6.8D-17, -1.7D-14,  9.0D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.336262  2 O  pz                37      0.336262  3 O  pz         
-    22      0.321158  2 O  py                36      0.321158  3 O  py         
-    26      0.259146  2 O  py                40      0.259146  3 O  py         
-    27     -0.228183  2 O  pz                41      0.228183  3 O  pz         
-    54      0.149250  4 C  py                64     -0.074390  5 C  py         
+    23     -0.336374  2 O  pz                37      0.336374  3 O  pz         
+    22      0.321000  2 O  py                36      0.321000  3 O  py         
+    26      0.259004  2 O  py                40      0.259004  3 O  py         
+    27     -0.228267  2 O  pz                41      0.228267  3 O  pz         
+    54      0.148964  4 C  py                64     -0.074310  5 C  py         
 
- Vector   21  Occ=1.000000D+00  E=-2.316837D-01  Symmetry=b1
-              MO Center= -1.9D-15, -1.4D-14,  1.7D+00, r^2= 1.9D+00
+ Vector   21  Occ=1.000000D+00  E=-2.313540D-01  Symmetry=b1
+              MO Center= -3.0D-17, -5.9D-15,  1.7D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.549946  5 C  px                67      0.470204  5 C  px         
-    21     -0.207894  2 O  px                35     -0.207894  3 O  px         
-    25     -0.155703  2 O  px                39     -0.155703  3 O  px         
-     7     -0.043860  1 Na px                59     -0.031735  4 C  d  1       
-    49      0.030087  4 C  px         
+    63      0.549954  5 C  px                67      0.470252  5 C  px         
+    21     -0.207965  2 O  px                35     -0.207965  3 O  px         
+    25     -0.155665  2 O  px                39     -0.155665  3 O  px         
+     7     -0.043892  1 Na px                59     -0.031710  4 C  d  1       
+    49      0.030380  4 C  px         
 
- Vector   22  Occ=0.000000D+00  E=-4.131039D-03  Symmetry=a1
-              MO Center=  1.0D-14, -6.7D-15, -2.3D+00, r^2= 9.1D+00
+ Vector   22  Occ=0.000000D+00  E=-4.138633D-03  Symmetry=a1
+              MO Center= -9.3D-17, -1.7D-16, -2.3D+00, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.145192  1 Na s                  2     -0.200053  1 Na s          
-    66     -0.190351  5 C  s                 24     -0.132791  2 O  s          
-    38     -0.132791  3 O  s                  9     -0.111491  1 Na pz         
-     6     -0.095533  1 Na s                 23      0.067355  2 O  pz         
-    37      0.067355  3 O  pz                20     -0.059892  2 O  s          
+    10      1.141453  1 Na s                  2     -0.199680  1 Na s          
+    66     -0.189408  5 C  s                 24     -0.130619  2 O  s          
+    38     -0.130619  3 O  s                  9     -0.111071  1 Na pz         
+     6     -0.092594  1 Na s                 23      0.067517  2 O  pz         
+    37      0.067517  3 O  pz                20     -0.059468  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.846352D-02  Symmetry=b1
-              MO Center= -9.9D-15,  1.5D-16, -2.0D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.857697D-02  Symmetry=b1
+              MO Center=  7.3D-15,  3.8D-16, -2.0D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.022611  1 Na px                49     -0.150373  4 C  px         
-    53     -0.148843  4 C  px                 3     -0.058944  1 Na px         
-    67      0.051780  5 C  px                 7     -0.030095  1 Na px         
+    11      1.022639  1 Na px                49     -0.150269  4 C  px         
+    53     -0.149697  4 C  px                 3     -0.058921  1 Na px         
+    67      0.052063  5 C  px                 7     -0.030116  1 Na px         
 
- Vector   24  Occ=0.000000D+00  E= 2.920275D-02  Symmetry=b2
-              MO Center=  1.0D-17,  6.7D-15, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.916726D-02  Symmetry=b2
+              MO Center=  4.7D-17,  6.9D-15, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.086299  1 Na py                24      0.112862  2 O  s          
-    38     -0.112862  3 O  s                  8     -0.090019  1 Na py         
-    50      0.052695  4 C  py                26     -0.049957  2 O  py         
-    40     -0.049957  3 O  py                 4     -0.049120  1 Na py         
-    20      0.047866  2 O  s                 34     -0.047866  3 O  s          
+    12      1.086442  1 Na py                24      0.112716  2 O  s          
+    38     -0.112716  3 O  s                  8     -0.090125  1 Na py         
+    50      0.052845  4 C  py                26     -0.050046  2 O  py         
+    40     -0.050046  3 O  py                 4     -0.049080  1 Na py         
+    20      0.047943  2 O  s                 34     -0.047943  3 O  s          
 
- Vector   25  Occ=0.000000D+00  E= 3.508193D-02  Symmetry=a1
-              MO Center=  2.8D-15, -4.1D-16, -1.7D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.526506D-02  Symmetry=a1
+              MO Center= -7.5D-15, -4.9D-15, -1.7D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.224178  1 Na pz                10      0.444666  1 Na s          
-     6     -0.356278  1 Na s                 66     -0.248576  5 C  s          
-     9     -0.231021  1 Na pz                24     -0.178654  2 O  s          
-    38     -0.178654  3 O  s                 55     -0.113283  4 C  pz         
-    52     -0.095225  4 C  s                 76      0.094614  6 H  s          
+    13      1.224413  1 Na pz                10      0.453544  1 Na s          
+     6     -0.355607  1 Na s                 66     -0.249885  5 C  s          
+     9     -0.230853  1 Na pz                24     -0.178375  2 O  s          
+    38     -0.178375  3 O  s                 55     -0.111807  4 C  pz         
+    52     -0.097694  4 C  s                 76      0.094202  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.251362D-02  Symmetry=b1
-              MO Center= -2.2D-15,  3.6D-17,  5.3D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.296519D-02  Symmetry=b1
+              MO Center= -6.3D-16,  1.1D-15,  5.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.636221  4 C  px                49      0.575057  4 C  px         
-    67     -0.354951  5 C  px                25     -0.342688  2 O  px         
-    39     -0.342688  3 O  px                21     -0.299067  2 O  px         
-    35     -0.299067  3 O  px                11      0.247492  1 Na px         
-    63     -0.230391  5 C  px                 7     -0.151894  1 Na px         
+    53      0.635204  4 C  px                49      0.575964  4 C  px         
+    67     -0.355211  5 C  px                25     -0.342165  2 O  px         
+    39     -0.342165  3 O  px                21     -0.298712  2 O  px         
+    35     -0.298712  3 O  px                11      0.247927  1 Na px         
+    63     -0.229956  5 C  px                 7     -0.151997  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.325529D-01  Symmetry=a1
-              MO Center=  5.0D-16, -2.8D-15, -3.0D+00, r^2= 9.6D+00
+ Vector   27  Occ=0.000000D+00  E= 1.324819D-01  Symmetry=a1
+              MO Center=  1.9D-16,  5.2D-15, -3.0D+00, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.983552  1 Na s                 10     -1.705672  1 Na s          
-     9     -0.414868  1 Na pz                13      0.367748  1 Na pz         
-    66      0.135760  5 C  s                 76     -0.099230  6 H  s          
-    78     -0.099230  7 H  s                 69      0.077001  5 C  pz         
-    23      0.075442  2 O  pz                37      0.075442  3 O  pz         
+     6      1.980935  1 Na s                 10     -1.705352  1 Na s          
+     9     -0.421363  1 Na pz                13      0.369540  1 Na pz         
+    66      0.132901  5 C  s                 76     -0.095744  6 H  s          
+    78     -0.095744  7 H  s                  5      0.075311  1 Na pz         
+    23      0.074942  2 O  pz                37      0.074942  3 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.497800D-01  Symmetry=a1
-              MO Center=  3.5D-16, -1.4D-14,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.500296D-01  Symmetry=a1
+              MO Center= -8.8D-17, -1.2D-16,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.820488  5 C  s                 76     -1.407592  6 H  s          
-    78     -1.407592  7 H  s                 69      0.693635  5 C  pz         
-    10      0.386623  1 Na s                 13      0.252268  1 Na pz         
-    65      0.244760  5 C  pz                 6     -0.239923  1 Na s          
-    62      0.175675  5 C  s                 61     -0.121249  5 C  s          
+    66      1.822425  5 C  s                 76     -1.406559  6 H  s          
+    78     -1.406559  7 H  s                 69      0.689190  5 C  pz         
+    10      0.381981  1 Na s                 13      0.252654  1 Na pz         
+    65      0.245505  5 C  pz                 6     -0.233402  1 Na s          
+    62      0.175372  5 C  s                 61     -0.121266  5 C  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.677102D-01  Symmetry=b2
-              MO Center= -2.2D-17,  1.3D-14,  9.4D-01, r^2= 9.5D+00
+ Vector   29  Occ=0.000000D+00  E= 1.678640D-01  Symmetry=b2
+              MO Center=  2.7D-17, -5.5D-15,  9.4D-01, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.266718  6 H  s                 78     -1.266718  7 H  s          
-    68      1.151924  5 C  py                 8      0.851604  1 Na py         
-    12     -0.485441  1 Na py                64      0.333078  5 C  py         
-    54     -0.149921  4 C  py                 4     -0.134485  1 Na py         
-    50      0.105740  4 C  py                24      0.066920  2 O  s          
+    76      1.267964  6 H  s                 78     -1.267964  7 H  s          
+    68      1.154011  5 C  py                 8      0.852248  1 Na py         
+    12     -0.485407  1 Na py                64      0.332906  5 C  py         
+    54     -0.151505  4 C  py                 4     -0.134505  1 Na py         
+    50      0.105996  4 C  py                24      0.066703  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.769952D-01  Symmetry=b1
-              MO Center=  6.9D-16,  2.1D-15, -2.0D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.771613D-01  Symmetry=b1
+              MO Center=  6.9D-16,  1.1D-15, -2.0D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.380483  1 Na px                11     -0.862173  1 Na px         
-     3     -0.222562  1 Na px                25     -0.092683  2 O  px         
-    39     -0.092683  3 O  px                21     -0.089665  2 O  px         
-    35     -0.089665  3 O  px                53      0.060813  4 C  px         
-    63      0.040689  5 C  px                49      0.027787  4 C  px         
+     7      1.380580  1 Na px                11     -0.862089  1 Na px         
+     3     -0.222573  1 Na px                25     -0.092607  2 O  px         
+    39     -0.092607  3 O  px                21     -0.089625  2 O  px         
+    35     -0.089625  3 O  px                53      0.060185  4 C  px         
+    63      0.040641  5 C  px                49      0.027867  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 1.991583D-01  Symmetry=b2
-              MO Center= -9.6D-16,  8.7D-15, -4.9D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 1.993735D-01  Symmetry=b2
+              MO Center=  1.4D-17, -2.3D-16, -4.9D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.164436  1 Na py                76     -1.025050  6 H  s          
-    78      1.025050  7 H  s                 68     -0.907380  5 C  py         
-    12     -0.698645  1 Na py                64     -0.273968  5 C  py         
-     4     -0.176250  1 Na py                54      0.167459  4 C  py         
-    24      0.161254  2 O  s                 38     -0.161254  3 O  s          
+     8      1.164436  1 Na py                76     -1.027308  6 H  s          
+    78      1.027308  7 H  s                 68     -0.910287  5 C  py         
+    12     -0.698715  1 Na py                64     -0.274172  5 C  py         
+     4     -0.176154  1 Na py                54      0.170007  4 C  py         
+    24      0.163074  2 O  s                 38     -0.163074  3 O  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.323522D-01  Symmetry=a1
-              MO Center= -1.6D-15, -1.8D-15, -1.0D+00, r^2= 8.1D+00
+ Vector   32  Occ=0.000000D+00  E= 2.324775D-01  Symmetry=a1
+              MO Center= -6.9D-16, -6.2D-15, -1.0D+00, r^2= 8.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.480385  1 Na pz                52      1.285544  4 C  s          
-    66     -1.191946  5 C  s                 69      0.897925  5 C  pz         
-     6      0.871566  1 Na s                 55      0.850790  4 C  pz         
-    13     -0.731342  1 Na pz                10     -0.494485  1 Na s          
-    24     -0.334605  2 O  s                 38     -0.334605  3 O  s          
+     9      1.482602  1 Na pz                52      1.275580  4 C  s          
+    66     -1.193599  5 C  s                 69      0.895127  5 C  pz         
+     6      0.883477  1 Na s                 55      0.853859  4 C  pz         
+    13     -0.732223  1 Na pz                10     -0.501808  1 Na s          
+    24     -0.332469  2 O  s                 38     -0.332469  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.799064D-01  Symmetry=a1
-              MO Center= -5.1D-17, -2.9D-16,  9.4D-01, r^2= 5.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.801215D-01  Symmetry=a1
+              MO Center=  2.6D-16,  4.3D-16,  9.5D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.912711  4 C  s                 69      1.919106  5 C  pz         
-    66     -1.515536  5 C  s                 55      1.137012  4 C  pz         
-     9     -0.663759  1 Na pz                 6     -0.385624  1 Na s          
-    76     -0.365008  6 H  s                 78     -0.365008  7 H  s          
-    27     -0.356204  2 O  pz                41     -0.356204  3 O  pz         
+    52      2.915755  4 C  s                 69      1.927112  5 C  pz         
+    66     -1.524724  5 C  s                 55      1.146692  4 C  pz         
+     9     -0.656687  1 Na pz                 6     -0.384477  1 Na s          
+    76     -0.363940  6 H  s                 78     -0.363940  7 H  s          
+    27     -0.355372  2 O  pz                41     -0.355372  3 O  pz         
 
- Vector   34  Occ=0.000000D+00  E= 3.712543D-01  Symmetry=a1
-              MO Center=  1.7D-15,  3.4D-16, -4.9D-02, r^2= 3.7D+00
+ Vector   34  Occ=0.000000D+00  E= 3.713909D-01  Symmetry=a1
+              MO Center= -1.1D-16, -2.5D-14, -4.6D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.947475  4 C  pz                52     -1.426193  4 C  s          
-    24      1.037648  2 O  s                 38      1.037648  3 O  s          
-    66     -1.037603  5 C  s                 69      1.004028  5 C  pz         
-    26      0.765545  2 O  py                40     -0.765545  3 O  py         
-    51      0.417039  4 C  pz                10      0.305310  1 Na s          
+    55      1.941350  4 C  pz                52     -1.422247  4 C  s          
+    24      1.034357  2 O  s                 38      1.034357  3 O  s          
+    66     -1.033800  5 C  s                 69      1.001147  5 C  pz         
+    26      0.764609  2 O  py                40     -0.764609  3 O  py         
+    51      0.417230  4 C  pz                10      0.303247  1 Na s          
 
- Vector   35  Occ=0.000000D+00  E= 3.822148D-01  Symmetry=b2
-              MO Center= -4.8D-17, -4.5D-15,  6.1D-01, r^2= 4.7D+00
+ Vector   35  Occ=0.000000D+00  E= 3.828130D-01  Symmetry=b2
+              MO Center= -8.6D-18,  4.1D-14,  6.0D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.586171  4 C  py                24      1.553979  2 O  s          
-    38     -1.553979  3 O  s                 68     -0.987989  5 C  py         
-    76     -0.775406  6 H  s                 78      0.775406  7 H  s          
-    26      0.494801  2 O  py                40      0.494801  3 O  py         
-    27      0.466630  2 O  pz                41     -0.466630  3 O  pz         
+    54      2.584185  4 C  py                24      1.553460  2 O  s          
+    38     -1.553460  3 O  s                 68     -0.989343  5 C  py         
+    76     -0.774490  6 H  s                 78      0.774490  7 H  s          
+    26      0.495877  2 O  py                40      0.495877  3 O  py         
+    27      0.465693  2 O  pz                41     -0.465693  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.131813D-01  Symmetry=a2
-              MO Center=  1.2D-15, -6.9D-16, -2.0D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.133182D-01  Symmetry=a2
+              MO Center= -1.5D-16,  7.0D-16, -2.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.996728  1 Na d -2              21      0.094205  2 O  px         
-    35     -0.094205  3 O  px         
+    14      0.996769  1 Na d -2              21      0.094496  2 O  px         
+    35     -0.094496  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.166570D-01  Symmetry=b1
-              MO Center= -2.1D-16,  3.0D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.168338D-01  Symmetry=b1
+              MO Center= -1.2D-15,  2.1D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.960981  1 Na d  1              53     -0.252357  4 C  px         
-    49      0.221288  4 C  px                21      0.137555  2 O  px         
-    35      0.137555  3 O  px                25      0.095630  2 O  px         
-    39      0.095630  3 O  px                67      0.074297  5 C  px         
-    63     -0.034391  5 C  px                31     -0.029265  2 O  d  1       
+    17      0.961781  1 Na d  1              53     -0.249414  4 C  px         
+    49      0.219798  4 C  px                21      0.137680  2 O  px         
+    35      0.137680  3 O  px                25      0.095770  2 O  px         
+    39      0.095770  3 O  px                67      0.074085  5 C  px         
+    63     -0.035174  5 C  px                31     -0.029230  2 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.198304D-01  Symmetry=a1
-              MO Center=  2.0D-16, -5.3D-15, -1.6D+00, r^2= 4.1D+00
+ Vector   38  Occ=0.000000D+00  E= 4.200438D-01  Symmetry=a1
+              MO Center=  2.0D-15, -9.9D-15, -1.6D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.922504  1 Na d  2              55      0.729976  4 C  pz         
-    69      0.681753  5 C  pz                66     -0.537684  5 C  s          
-    24      0.327312  2 O  s                 38      0.327312  3 O  s          
-    51      0.255172  4 C  pz                26      0.246102  2 O  py         
-    40     -0.246102  3 O  py                16      0.241869  1 Na d  0       
+    18      0.922895  1 Na d  2              55      0.726571  4 C  pz         
+    69      0.679850  5 C  pz                66     -0.535694  5 C  s          
+    24      0.324979  2 O  s                 38      0.324979  3 O  s          
+    51      0.253874  4 C  pz                26      0.244626  2 O  py         
+    40     -0.244626  3 O  py                16      0.242267  1 Na d  0       
 
- Vector   39  Occ=0.000000D+00  E= 5.366536D-01  Symmetry=b2
-              MO Center= -2.4D-16, -1.3D-14, -1.5D+00, r^2= 4.3D+00
+ Vector   39  Occ=0.000000D+00  E= 5.370573D-01  Symmetry=b2
+              MO Center=  1.4D-16, -2.2D-14, -1.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.154397  1 Na d -1              54     -1.020494  4 C  py         
-     8      0.403820  1 Na py                27     -0.403060  2 O  pz         
-    41      0.403060  3 O  pz                24     -0.271282  2 O  s          
-    38      0.271282  3 O  s                 23     -0.245747  2 O  pz         
-    37      0.245747  3 O  pz                76      0.227816  6 H  s          
+    15      1.155625  1 Na d -1              54     -1.022464  4 C  py         
+     8      0.406631  1 Na py                27     -0.405076  2 O  pz         
+    41      0.405076  3 O  pz                24     -0.270868  2 O  s          
+    38      0.270868  3 O  s                 23     -0.246384  2 O  pz         
+    37      0.246384  3 O  pz                76      0.229665  6 H  s          
 
- Vector   40  Occ=0.000000D+00  E= 5.378442D-01  Symmetry=b1
-              MO Center=  1.0D-16,  1.1D-17,  1.9D+00, r^2= 2.5D+00
+ Vector   40  Occ=0.000000D+00  E= 5.384200D-01  Symmetry=b1
+              MO Center=  1.2D-16,  1.8D-17,  1.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67     -1.011102  5 C  px                63      0.979428  5 C  px         
-    49      0.367135  4 C  px                53     -0.251739  4 C  px         
-    11      0.148716  1 Na px                17     -0.092394  1 Na d  1       
-     7     -0.062008  1 Na px                21      0.048197  2 O  px         
-    35      0.048197  3 O  px                73      0.027873  5 C  d  1       
+    67     -1.015276  5 C  px                63      0.981194  5 C  px         
+    49      0.362623  4 C  px                53     -0.244296  4 C  px         
+    11      0.148288  1 Na px                17     -0.089725  1 Na d  1       
+     7     -0.062391  1 Na px                21      0.048578  2 O  px         
+    35      0.048578  3 O  px                73      0.027934  5 C  d  1       
 
- Vector   41  Occ=0.000000D+00  E= 5.608785D-01  Symmetry=a1
-              MO Center= -2.3D-16,  3.2D-14, -1.1D+00, r^2= 4.6D+00
+ Vector   41  Occ=0.000000D+00  E= 5.611486D-01  Symmetry=a1
+              MO Center= -1.6D-16,  3.3D-14, -1.0D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.088226  1 Na d  0               9      0.941981  1 Na pz         
-    69      0.804443  5 C  pz                 6      0.713560  1 Na s          
-    55      0.556834  4 C  pz                48     -0.406859  4 C  s          
-    18     -0.361216  1 Na d  2              52      0.293160  4 C  s          
-    27      0.290490  2 O  pz                41      0.290490  3 O  pz         
+    16      1.087767  1 Na d  0               9      0.949865  1 Na pz         
+    69      0.820765  5 C  pz                 6      0.720801  1 Na s          
+    55      0.569394  4 C  pz                48     -0.407439  4 C  s          
+    18     -0.361744  1 Na d  2              52      0.303121  4 C  s          
+    66     -0.294003  5 C  s                 27      0.290054  2 O  pz         
 
- Vector   42  Occ=0.000000D+00  E= 5.842237D-01  Symmetry=a1
-              MO Center=  9.2D-16,  5.5D-15,  1.8D+00, r^2= 2.8D+00
+ Vector   42  Occ=0.000000D+00  E= 5.843510D-01  Symmetry=a1
+              MO Center= -1.1D-16,  6.1D-15,  1.7D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.455478  5 C  pz                52      1.089157  4 C  s          
-    65     -0.823655  5 C  pz                55      0.599893  4 C  pz         
-    51     -0.593048  4 C  pz                75     -0.302478  6 H  s          
-    77     -0.302478  7 H  s                 16     -0.216601  1 Na d  0       
-    66     -0.211837  5 C  s                 76     -0.140804  6 H  s          
+    69      1.434500  5 C  pz                52      1.073896  4 C  s          
+    65     -0.820380  5 C  pz                51     -0.596651  4 C  pz         
+    55      0.585214  4 C  pz                75     -0.301794  6 H  s          
+    77     -0.301794  7 H  s                 16     -0.232350  1 Na d  0       
+    66     -0.196873  5 C  s                 76     -0.137544  6 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.421191D-01  Symmetry=b2
-              MO Center= -1.7D-16,  2.1D-14,  6.2D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.424747D-01  Symmetry=b2
+              MO Center= -7.1D-17,  2.0D-14,  6.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.189400  4 C  py                50     -1.047797  4 C  py         
-    24      0.430784  2 O  s                 38     -0.430784  3 O  s          
-    22     -0.252398  2 O  py                36     -0.252398  3 O  py         
-    68      0.251993  5 C  py                76      0.217146  6 H  s          
-    78     -0.217146  7 H  s                 57     -0.132067  4 C  d -1       
+    54      1.201260  4 C  py                50     -1.047360  4 C  py         
+    24      0.436135  2 O  s                 38     -0.436135  3 O  s          
+    22     -0.252228  2 O  py                36     -0.252228  3 O  py         
+    68      0.246505  5 C  py                76      0.214506  6 H  s          
+    78     -0.214506  7 H  s                 57     -0.131720  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.629317D-01  Symmetry=b1
-              MO Center= -5.1D-16, -7.6D-16,  7.7D-01, r^2= 3.4D+00
+ Vector   44  Occ=0.000000D+00  E= 6.641657D-01  Symmetry=b1
+              MO Center= -3.3D-16, -3.3D-16,  7.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.647064  4 C  px                49     -0.914247  4 C  px         
-    67     -0.905540  5 C  px                63      0.384972  5 C  px         
-    17      0.372433  1 Na d  1              25     -0.205392  2 O  px         
-    39     -0.205392  3 O  px                 7     -0.167525  1 Na px         
-    28     -0.050268  2 O  d -2              42      0.050268  3 O  d -2       
+    53      1.649185  4 C  px                49     -0.916017  4 C  px         
+    67     -0.901261  5 C  px                63      0.380432  5 C  px         
+    17      0.372272  1 Na d  1              25     -0.205022  2 O  px         
+    39     -0.205022  3 O  px                 7     -0.168453  1 Na px         
+    28     -0.050297  2 O  d -2              42      0.050297  3 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 6.861078D-01  Symmetry=a1
-              MO Center= -7.9D-16, -2.6D-14,  1.3D+00, r^2= 3.2D+00
+ Vector   45  Occ=0.000000D+00  E= 6.866664D-01  Symmetry=a1
+              MO Center=  1.3D-16, -2.6D-14,  1.3D+00, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.307359  4 C  s                 66      0.983494  5 C  s          
-    48     -0.957612  4 C  s                 62     -0.919073  5 C  s          
-    75     -0.426797  6 H  s                 77     -0.426797  7 H  s          
-    65      0.317875  5 C  pz                10     -0.274724  1 Na s          
-    16     -0.263024  1 Na d  0              13     -0.254222  1 Na pz         
+    52      1.299277  4 C  s                 66      0.991024  5 C  s          
+    48     -0.955851  4 C  s                 62     -0.919445  5 C  s          
+    75     -0.426689  6 H  s                 77     -0.426689  7 H  s          
+    65      0.320243  5 C  pz                10     -0.274488  1 Na s          
+    16     -0.264267  1 Na d  0              13     -0.253791  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.306466D-01  Symmetry=b2
-              MO Center= -1.8D-17,  4.9D-15,  2.0D+00, r^2= 3.0D+00
+ Vector   46  Occ=0.000000D+00  E= 8.311852D-01  Symmetry=b2
+              MO Center=  1.0D-18,  4.0D-15,  2.0D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.592807  5 C  py                54     -2.541029  4 C  py         
-    76      1.978237  6 H  s                 78     -1.978237  7 H  s          
-    64     -1.152734  5 C  py                24     -1.126964  2 O  s          
-    38      1.126964  3 O  s                 27     -0.401169  2 O  pz         
-    41      0.401169  3 O  pz                26     -0.335679  2 O  py         
+    68      3.593081  5 C  py                54     -2.532608  4 C  py         
+    76      1.979735  6 H  s                 78     -1.979735  7 H  s          
+    64     -1.153734  5 C  py                24     -1.122278  2 O  s          
+    38      1.122278  3 O  s                 27     -0.399520  2 O  pz         
+    41      0.399520  3 O  pz                26     -0.334994  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 8.920934D-01  Symmetry=a1
-              MO Center= -1.5D-16,  1.6D-15,  6.2D-01, r^2= 4.3D+00
+ Vector   47  Occ=0.000000D+00  E= 8.933957D-01  Symmetry=a1
+              MO Center=  1.5D-16,  1.1D-13,  6.5D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.624660  4 C  s                 55     -2.055125  4 C  pz         
-    48     -1.187584  4 C  s                  9     -1.146776  1 Na pz         
-    24     -1.104624  2 O  s                 38     -1.104624  3 O  s          
-     6     -0.923637  1 Na s                 16     -0.756575  1 Na d  0       
-    66      0.706309  5 C  s                 76     -0.627908  6 H  s          
+    52      3.612371  4 C  s                 55     -2.028802  4 C  pz         
+    48     -1.187370  4 C  s                  9     -1.143711  1 Na pz         
+    24     -1.093190  2 O  s                 38     -1.093190  3 O  s          
+     6     -0.922853  1 Na s                 16     -0.751980  1 Na d  0       
+    66      0.731492  5 C  s                 76     -0.645560  6 H  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.345950D-01  Symmetry=a1
-              MO Center=  8.6D-17, -5.0D-15,  1.5D+00, r^2= 4.7D+00
+ Vector   48  Occ=0.000000D+00  E= 9.347731D-01  Symmetry=a1
+              MO Center=  3.0D-18, -5.0D-15,  1.5D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.013069  4 C  pz                69      1.360380  5 C  pz         
-    62     -1.165130  5 C  s                 76     -1.146808  6 H  s          
-    78     -1.146808  7 H  s                  9      0.932935  1 Na pz         
-     6      0.798114  1 Na s                 24      0.675705  2 O  s          
-    38      0.675705  3 O  s                 16      0.648633  1 Na d  0       
+    55      3.060215  4 C  pz                69      1.361429  5 C  pz         
+    62     -1.156825  5 C  s                 76     -1.134956  6 H  s          
+    78     -1.134956  7 H  s                  9      0.957579  1 Na pz         
+     6      0.821243  1 Na s                 24      0.685413  2 O  s          
+    38      0.685413  3 O  s                 16      0.663329  1 Na d  0       
 
- Vector   49  Occ=0.000000D+00  E= 9.390161D-01  Symmetry=b2
-              MO Center=  5.3D-16, -1.9D-13,  7.3D-01, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.396409D-01  Symmetry=b2
+              MO Center=  5.9D-16, -2.9D-13,  7.3D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.779111  4 C  py                26      0.914355  2 O  py         
-    40      0.914355  3 O  py                24      0.809368  2 O  s          
-    38     -0.809368  3 O  s                 68     -0.695808  5 C  py         
-    75     -0.540948  6 H  s                 77      0.540948  7 H  s          
-    27      0.498068  2 O  pz                41     -0.498068  3 O  pz         
+    54      1.778941  4 C  py                26      0.916356  2 O  py         
+    40      0.916356  3 O  py                24      0.808201  2 O  s          
+    38     -0.808201  3 O  s                 68     -0.698474  5 C  py         
+    75     -0.539221  6 H  s                 77      0.539221  7 H  s          
+    27      0.498794  2 O  pz                41     -0.498794  3 O  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.566150D-01  Symmetry=a1
-              MO Center=  5.6D-18,  2.2D-13,  2.5D-02, r^2= 4.2D+00
+ Vector   50  Occ=0.000000D+00  E= 9.567015D-01  Symmetry=a1
+              MO Center= -2.4D-17,  2.2D-13,  3.6D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.396919  4 C  s                 66     -2.094903  5 C  s          
-    26     -1.023937  2 O  py                40      1.023937  3 O  py         
-    55      0.862806  4 C  pz                69      0.638305  5 C  pz         
-    62      0.599830  5 C  s                 22      0.575086  2 O  py         
-    36     -0.575086  3 O  py                 6      0.443542  1 Na s          
+    52      2.426078  4 C  s                 66     -2.109134  5 C  s          
+    26     -1.029148  2 O  py                40      1.029148  3 O  py         
+    55      0.833870  4 C  pz                69      0.633060  5 C  pz         
+    62      0.613648  5 C  s                 22      0.575692  2 O  py         
+    36     -0.575692  3 O  py                 6      0.433470  1 Na s          
 
- Vector   51  Occ=0.000000D+00  E= 9.832053D-01  Symmetry=a2
-              MO Center= -4.5D-16, -1.9D-14, -1.4D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.834791D-01  Symmetry=a2
+              MO Center= -1.3D-15, -2.0D-14, -1.4D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.803264  2 O  px                39     -0.803264  3 O  px         
-    21     -0.676818  2 O  px                35      0.676818  3 O  px         
-    14      0.214521  1 Na d -2              70     -0.050690  5 C  d -2       
-    28     -0.031450  2 O  d -2              42     -0.031450  3 O  d -2       
+    25      0.803259  2 O  px                39     -0.803259  3 O  px         
+    21     -0.676836  2 O  px                35      0.676836  3 O  px         
+    14      0.215116  1 Na d -2              70     -0.050771  5 C  d -2       
+    28     -0.031446  2 O  d -2              42     -0.031446  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.081113D+00  Symmetry=b2
-              MO Center= -2.2D-16, -2.1D-14,  9.0D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.082280D+00  Symmetry=b2
+              MO Center=  5.2D-16,  1.5D-13,  9.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.347241  4 C  py                68     -1.722341  5 C  py         
-    24      0.900184  2 O  s                 38     -0.900184  3 O  s          
-    75     -0.610593  6 H  s                 77      0.610593  7 H  s          
-    26     -0.475131  2 O  py                40     -0.475131  3 O  py         
-    22      0.407140  2 O  py                36      0.407140  3 O  py         
+    54      2.359176  4 C  py                68     -1.733158  5 C  py         
+    24      0.905044  2 O  s                 38     -0.905044  3 O  s          
+    75     -0.612095  6 H  s                 77      0.612095  7 H  s          
+    26     -0.471102  2 O  py                40     -0.471102  3 O  py         
+    22      0.406459  2 O  py                36      0.406459  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.092935D+00  Symmetry=a1
-              MO Center= -6.4D-17, -2.8D-15,  1.2D+00, r^2= 3.9D+00
+ Vector   53  Occ=0.000000D+00  E= 1.093161D+00  Symmetry=a1
+              MO Center= -1.0D-16, -1.8D-13,  1.2D+00, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.450626  5 C  s                 55     -4.906734  4 C  pz         
-    52     -3.255651  4 C  s                 69     -1.956494  5 C  pz         
-    62     -1.464105  5 C  s                 48      1.048337  4 C  s          
-     9     -0.846146  1 Na pz                 6     -0.775193  1 Na s          
-    26     -0.700296  2 O  py                40      0.700296  3 O  py         
+    66      6.453491  5 C  s                 55     -4.905783  4 C  pz         
+    52     -3.253570  4 C  s                 69     -1.959599  5 C  pz         
+    62     -1.465186  5 C  s                 48      1.048579  4 C  s          
+     9     -0.849759  1 Na pz                 6     -0.779970  1 Na s          
+    26     -0.702164  2 O  py                40      0.702164  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.108966D+00  Symmetry=b1
-              MO Center= -1.0D-16,  2.1D-14, -2.4D-02, r^2= 3.1D+00
+ Vector   54  Occ=0.000000D+00  E= 1.109207D+00  Symmetry=b1
+              MO Center=  7.9D-17,  2.0D-14, -2.4D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.058620  2 O  px                39      1.058620  3 O  px         
-    53     -0.825194  4 C  px                21     -0.662248  2 O  px         
-    35     -0.662248  3 O  px                17      0.262306  1 Na d  1       
-     7     -0.198360  1 Na px                67      0.146816  5 C  px         
-    49      0.111196  4 C  px                73     -0.065885  5 C  d  1       
+    25      1.058690  2 O  px                39      1.058690  3 O  px         
+    53     -0.825057  4 C  px                21     -0.662192  2 O  px         
+    35     -0.662192  3 O  px                17      0.262205  1 Na d  1       
+     7     -0.198818  1 Na px                67      0.146344  5 C  px         
+    49      0.111619  4 C  px                73     -0.065403  5 C  d  1       
 
- Vector   55  Occ=0.000000D+00  E= 1.178453D+00  Symmetry=a1
-              MO Center=  4.9D-17, -3.6D-15,  1.9D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.178692D+00  Symmetry=a1
+              MO Center=  8.0D-18, -2.5D-14,  1.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.826296  4 C  s                 27     -1.246214  2 O  pz         
-    41     -1.246214  3 O  pz                 6     -0.888566  1 Na s          
-     9     -0.854713  1 Na pz                24     -0.704343  2 O  s          
-    38     -0.704343  3 O  s                 23      0.603487  2 O  pz         
-    37      0.603487  3 O  pz                55     -0.555963  4 C  pz         
+    52      1.840220  4 C  s                 27     -1.247640  2 O  pz         
+    41     -1.247640  3 O  pz                 6     -0.887890  1 Na s          
+     9     -0.852253  1 Na pz                24     -0.699470  2 O  s          
+    38     -0.699470  3 O  s                 23      0.603694  2 O  pz         
+    37      0.603694  3 O  pz                55     -0.534343  4 C  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.325683D+00  Symmetry=b2
-              MO Center= -2.0D-17, -3.3D-16, -1.2D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.326147D+00  Symmetry=b2
+              MO Center= -6.7D-17,  2.0D-14, -1.2D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.414824  2 O  pz                41     -1.414824  3 O  pz         
-    54      1.159412  4 C  py                 8     -0.697076  1 Na py         
-    15     -0.668496  1 Na d -1              23     -0.650713  2 O  pz         
-    37      0.650713  3 O  pz                68      0.589068  5 C  py         
-    24      0.436256  2 O  s                 38     -0.436256  3 O  s          
+    27      1.415336  2 O  pz                41     -1.415336  3 O  pz         
+    54      1.157206  4 C  py                 8     -0.699347  1 Na py         
+    15     -0.669295  1 Na d -1              23     -0.650812  2 O  pz         
+    37      0.650812  3 O  pz                68      0.592951  5 C  py         
+    24      0.434229  2 O  s                 38     -0.434229  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.374652D+00  Symmetry=b1
-              MO Center=  6.6D-17,  7.1D-14,  9.8D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.375152D+00  Symmetry=b1
+              MO Center=  4.5D-17,  7.1D-14,  9.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.605982  4 C  d  1              73     -0.536136  5 C  d  1       
-    53      0.292787  4 C  px                28      0.226978  2 O  d -2       
-    42     -0.226978  3 O  d -2              25     -0.128654  2 O  px         
-    39     -0.128654  3 O  px                17      0.117746  1 Na d  1       
-    63      0.114604  5 C  px                49     -0.100126  4 C  px         
+    59      0.605834  4 C  d  1              73     -0.536433  5 C  d  1       
+    53      0.292196  4 C  px                28      0.226778  2 O  d -2       
+    42     -0.226778  3 O  d -2              25     -0.127293  2 O  px         
+    39     -0.127293  3 O  px                17      0.118570  1 Na d  1       
+    63      0.114901  5 C  px                49     -0.099956  4 C  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.441460D+00  Symmetry=a2
-              MO Center=  1.8D-16, -1.3D-14,  4.2D-01, r^2= 1.6D+00
+ Vector   58  Occ=0.000000D+00  E= 1.441683D+00  Symmetry=a2
+              MO Center=  1.6D-16, -1.1D-14,  4.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.595285  4 C  d -2              28     -0.284859  2 O  d -2       
-    42     -0.284859  3 O  d -2              70      0.279594  5 C  d -2       
-    31      0.256911  2 O  d  1              45     -0.256911  3 O  d  1       
-    25      0.140292  2 O  px                39     -0.140292  3 O  px         
-    14      0.084490  1 Na d -2              21      0.048884  2 O  px         
+    56      0.595154  4 C  d -2              28     -0.285197  2 O  d -2       
+    42     -0.285197  3 O  d -2              70      0.279866  5 C  d -2       
+    31      0.256633  2 O  d  1              45     -0.256633  3 O  d  1       
+    25      0.140414  2 O  px                39     -0.140414  3 O  px         
+    14      0.084698  1 Na d -2              21      0.048624  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.652232D+00  Symmetry=a2
-              MO Center=  8.2D-17,  6.2D-15,  1.9D+00, r^2= 1.0D+00
+ Vector   59  Occ=0.000000D+00  E= 1.652543D+00  Symmetry=a2
+              MO Center=  6.5D-17,  6.1D-15,  1.9D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.953878  5 C  d -2              28      0.140175  2 O  d -2       
-    42      0.140175  3 O  d -2              56     -0.115186  4 C  d -2       
-    31     -0.102598  2 O  d  1              45      0.102598  3 O  d  1       
-    21     -0.057930  2 O  px                35      0.057930  3 O  px         
-    25      0.039151  2 O  px                39     -0.039151  3 O  px         
+    70      0.953777  5 C  d -2              28      0.140520  2 O  d -2       
+    42      0.140520  3 O  d -2              56     -0.115285  4 C  d -2       
+    31     -0.102510  2 O  d  1              45      0.102510  3 O  d  1       
+    21     -0.057963  2 O  px                35      0.057963  3 O  px         
+    25      0.039212  2 O  px                39     -0.039212  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.727982D+00  Symmetry=a1
-              MO Center=  1.5D-17, -4.3D-15, -1.3D-01, r^2= 2.9D+00
+ Vector   60  Occ=0.000000D+00  E= 1.728387D+00  Symmetry=a1
+              MO Center=  1.4D-16, -2.4D-14, -1.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.365478  2 O  s                 38      2.365478  3 O  s          
-    55      1.625370  4 C  pz                20     -1.067903  2 O  s          
-    34     -1.067903  3 O  s                 26      0.875430  2 O  py         
-    40     -0.875430  3 O  py                 9     -0.865310  1 Na pz         
-     6     -0.813826  1 Na s                 52     -0.732510  4 C  s          
+    24      2.376630  2 O  s                 38      2.376630  3 O  s          
+    55      1.609984  4 C  pz                20     -1.074694  2 O  s          
+    34     -1.074694  3 O  s                 26      0.878813  2 O  py         
+    40     -0.878813  3 O  py                 9     -0.869149  1 Na pz         
+     6     -0.818419  1 Na s                 52     -0.757892  4 C  s          
 
- Vector   61  Occ=0.000000D+00  E= 1.767995D+00  Symmetry=a1
-              MO Center= -2.7D-17,  6.4D-14,  6.1D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.769085D+00  Symmetry=a1
+              MO Center= -2.3D-17,  6.4D-14,  6.2D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.637689  4 C  s                 24     -1.145764  2 O  s          
-    38     -1.145764  3 O  s                 66     -1.114216  5 C  s          
-    55      0.714332  4 C  pz                48     -0.581092  4 C  s          
-    20      0.559550  2 O  s                 34      0.559550  3 O  s          
-    27     -0.399265  2 O  pz                41     -0.399265  3 O  pz         
+    52      2.633023  4 C  s                 66     -1.125162  5 C  s          
+    24     -1.115482  2 O  s                 38     -1.115482  3 O  s          
+    55      0.737920  4 C  pz                48     -0.588243  4 C  s          
+    20      0.545964  2 O  s                 34      0.545964  3 O  s          
+    27     -0.405753  2 O  pz                41     -0.405753  3 O  pz         
 
- Vector   62  Occ=0.000000D+00  E= 1.833107D+00  Symmetry=b2
-              MO Center= -1.1D-17,  2.1D-13,  1.5D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.833198D+00  Symmetry=b2
+              MO Center=  1.0D-16,  2.1D-13,  1.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.558721  2 O  d  0              44     -0.558721  3 O  d  0       
-    68      0.486221  5 C  py                57     -0.477139  4 C  d -1       
-    24      0.352641  2 O  s                 38     -0.352641  3 O  s          
-    22      0.274915  2 O  py                36      0.274915  3 O  py         
-    15      0.261969  1 Na d -1               8      0.226683  1 Na py         
+    30      0.558488  2 O  d  0              44     -0.558488  3 O  d  0       
+    68      0.494986  5 C  py                57     -0.477072  4 C  d -1       
+    24      0.340986  2 O  s                 38     -0.340986  3 O  s          
+    22      0.275724  2 O  py                36      0.275724  3 O  py         
+    15      0.260806  1 Na d -1               8      0.226283  1 Na py         
 
- Vector   63  Occ=0.000000D+00  E= 1.856553D+00  Symmetry=a2
-              MO Center=  8.1D-16,  2.7D-11, -4.0D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.856866D+00  Symmetry=a2
+              MO Center=  8.7D-16,  2.1D-11, -4.0D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.546379  2 O  d  1              45     -0.546379  3 O  d  1       
-    28      0.453749  2 O  d -2              42      0.453749  3 O  d -2       
-    14      0.112396  1 Na d -2              25      0.079437  2 O  px         
-    39     -0.079437  3 O  px                21     -0.052472  2 O  px         
-    35      0.052472  3 O  px         
+    31      0.546766  2 O  d  1              45     -0.546766  3 O  d  1       
+    28      0.453299  2 O  d -2              42      0.453299  3 O  d -2       
+    14      0.112896  1 Na d -2              25      0.079492  2 O  px         
+    39     -0.079492  3 O  px                21     -0.052432  2 O  px         
+    35      0.052432  3 O  px         
 
- Vector   64  Occ=0.000000D+00  E= 1.858093D+00  Symmetry=b1
-              MO Center=  8.6D-17, -2.7D-11,  3.0D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.858773D+00  Symmetry=b1
+              MO Center= -2.3D-17, -2.1D-11,  3.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.593887  2 O  d  1              45      0.593887  3 O  d  1       
-    73      0.440399  5 C  d  1              28      0.239070  2 O  d -2       
-    42     -0.239070  3 O  d -2              17      0.189615  1 Na d  1       
-    67      0.144938  5 C  px                59      0.142779  4 C  d  1       
-    53     -0.131578  4 C  px                 7     -0.124696  1 Na px         
+    31      0.594486  2 O  d  1              45      0.594486  3 O  d  1       
+    73      0.439284  5 C  d  1              28      0.238718  2 O  d -2       
+    42     -0.238718  3 O  d -2              17      0.190195  1 Na d  1       
+    67      0.144493  5 C  px                59      0.142936  4 C  d  1       
+    53     -0.130509  4 C  px                 7     -0.125200  1 Na px         
 
- Vector   65  Occ=0.000000D+00  E= 1.896733D+00  Symmetry=b2
-              MO Center= -7.9D-16,  4.1D-14,  8.3D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.896787D+00  Symmetry=b2
+              MO Center= -7.5D-16,  3.0D-14,  8.0D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.379829  4 C  py                24      3.187056  2 O  s          
-    38     -3.187056  3 O  s                 68     -1.541593  5 C  py         
-    20     -1.135949  2 O  s                 34      1.135949  3 O  s          
-    26      0.745166  2 O  py                40      0.745166  3 O  py         
-    76     -0.528498  6 H  s                 78      0.528498  7 H  s          
+    54      3.368145  4 C  py                24      3.180742  2 O  s          
+    38     -3.180742  3 O  s                 68     -1.535834  5 C  py         
+    20     -1.134779  2 O  s                 34      1.134779  3 O  s          
+    26      0.744236  2 O  py                40      0.744236  3 O  py         
+    76     -0.526316  6 H  s                 78      0.526316  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.946801D+00  Symmetry=a1
-              MO Center=  1.3D-16, -9.2D-14,  4.5D-01, r^2= 2.5D+00
+ Vector   66  Occ=0.000000D+00  E= 1.947033D+00  Symmetry=a1
+              MO Center=  9.2D-17, -7.7D-14,  4.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.312894  4 C  pz                52     -1.808858  4 C  s          
-    66     -1.054828  5 C  s                 24      1.043016  2 O  s          
-    38      1.043016  3 O  s                  9      0.772791  1 Na pz         
-     6      0.713209  1 Na s                 26      0.519731  2 O  py         
-    40     -0.519731  3 O  py                60      0.497395  4 C  d  2       
+    55      2.318230  4 C  pz                52     -1.808117  4 C  s          
+    66     -1.055441  5 C  s                 24      1.043796  2 O  s          
+    38      1.043796  3 O  s                  9      0.773815  1 Na pz         
+     6      0.715057  1 Na s                 26      0.520882  2 O  py         
+    40     -0.520882  3 O  py                60      0.496462  4 C  d  2       
 
- Vector   67  Occ=0.000000D+00  E= 1.996178D+00  Symmetry=b2
-              MO Center=  7.9D-18,  5.6D-14,  3.5D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 1.996080D+00  Symmetry=b2
+              MO Center=  1.3D-17,  6.1D-14,  3.5D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.319747  4 C  py                24      1.472688  2 O  s          
-    38     -1.472688  3 O  s                 68     -0.922641  5 C  py         
-    27      0.613334  2 O  pz                41     -0.613334  3 O  pz         
-    32      0.459649  2 O  d  2              46     -0.459649  3 O  d  2       
-    71      0.426848  5 C  d -1              57     -0.413446  4 C  d -1       
+    54      2.335172  4 C  py                24      1.485171  2 O  s          
+    38     -1.485171  3 O  s                 68     -0.931292  5 C  py         
+    27      0.615240  2 O  pz                41     -0.615240  3 O  pz         
+    32      0.459443  2 O  d  2              46     -0.459443  3 O  d  2       
+    71      0.427842  5 C  d -1              57     -0.413177  4 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.037675D+00  Symmetry=a1
-              MO Center=  1.1D-16, -2.2D-13,  1.2D+00, r^2= 2.4D+00
+ Vector   68  Occ=0.000000D+00  E= 2.038469D+00  Symmetry=a1
+              MO Center=  9.9D-17, -2.2D-13,  1.2D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.540214  5 C  s                 55     -0.812959  4 C  pz         
-    74     -0.739636  5 C  d  2              24     -0.529954  2 O  s          
-    38     -0.529954  3 O  s                 69     -0.457291  5 C  pz         
-    62     -0.451119  5 C  s                 75     -0.417530  6 H  s          
-    77     -0.417530  7 H  s                 30     -0.324731  2 O  d  0       
+    66      1.547033  5 C  s                 55     -0.823378  4 C  pz         
+    74     -0.738573  5 C  d  2              24     -0.533365  2 O  s          
+    38     -0.533365  3 O  s                 69     -0.462954  5 C  pz         
+    62     -0.451452  5 C  s                 75     -0.417185  6 H  s          
+    77     -0.417185  7 H  s                 30     -0.324069  2 O  d  0       
 
- Vector   69  Occ=0.000000D+00  E= 2.071055D+00  Symmetry=b1
-              MO Center= -7.2D-18, -2.4D-14,  8.0D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.071563D+00  Symmetry=b1
+              MO Center=  2.7D-17, -2.5D-14,  8.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.673237  5 C  d  1              53     -0.590714  4 C  px         
-    31     -0.419894  2 O  d  1              45     -0.419894  3 O  d  1       
-    28      0.392374  2 O  d -2              42     -0.392374  3 O  d -2       
-    25      0.313845  2 O  px                39      0.313845  3 O  px         
-    67      0.271613  5 C  px                49     -0.238443  4 C  px         
+    73      0.673330  5 C  d  1              53     -0.591693  4 C  px         
+    31     -0.419108  2 O  d  1              45     -0.419108  3 O  d  1       
+    28      0.393413  2 O  d -2              42     -0.393413  3 O  d -2       
+    25      0.314244  2 O  px                39      0.314244  3 O  px         
+    67      0.271936  5 C  px                49     -0.238287  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.113046D+00  Symmetry=b2
-              MO Center= -2.9D-17,  2.4D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.112748D+00  Symmetry=b2
+              MO Center= -2.5D-17,  2.2D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.118147  4 C  py                24      1.575479  2 O  s          
-    38     -1.575479  3 O  s                 68     -1.348554  5 C  py         
-    71     -0.758623  5 C  d -1              75     -0.641138  6 H  s          
-    77      0.641138  7 H  s                 20     -0.501964  2 O  s          
-    34      0.501964  3 O  s                 27      0.478140  2 O  pz         
+    54      2.123117  4 C  py                24      1.578619  2 O  s          
+    38     -1.578619  3 O  s                 68     -1.354200  5 C  py         
+    71     -0.758328  5 C  d -1              75     -0.641353  6 H  s          
+    77      0.641353  7 H  s                 20     -0.502571  2 O  s          
+    34      0.502571  3 O  s                 27      0.478179  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.188920D+00  Symmetry=a1
-              MO Center=  5.8D-17, -5.6D-14,  1.3D+00, r^2= 2.0D+00
+ Vector   71  Occ=0.000000D+00  E= 2.190058D+00  Symmetry=a1
+              MO Center=  5.8D-17, -4.5D-14,  1.3D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.261887  4 C  pz                69      0.759308  5 C  pz         
-    66     -0.710552  5 C  s                 74     -0.585938  5 C  d  2       
-    72     -0.580242  5 C  d  0              24      0.553103  2 O  s          
-    38      0.553103  3 O  s                 60      0.507045  4 C  d  2       
-    48      0.352697  4 C  s                 51      0.338801  4 C  pz         
+    55      1.255919  4 C  pz                69      0.754456  5 C  pz         
+    66     -0.703246  5 C  s                 74     -0.588357  5 C  d  2       
+    72     -0.580116  5 C  d  0              24      0.551738  2 O  s          
+    38      0.551738  3 O  s                 60      0.505740  4 C  d  2       
+    48      0.355171  4 C  s                 51      0.338585  4 C  pz         
 
- Vector   72  Occ=0.000000D+00  E= 2.455128D+00  Symmetry=a1
-              MO Center=  3.2D-16, -4.3D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.455492D+00  Symmetry=a1
+              MO Center=  3.3D-16, -4.1D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.041871  5 C  s                 52     -2.511889  4 C  s          
-    55     -2.238200  4 C  pz                69     -1.461683  5 C  pz         
-    72      0.851354  5 C  d  0              60      0.628725  4 C  d  2       
-    58     -0.523921  4 C  d  0              48      0.442081  4 C  s          
-    51     -0.385550  4 C  pz                65     -0.354642  5 C  pz         
+    66      3.045491  5 C  s                 52     -2.515996  4 C  s          
+    55     -2.238145  4 C  pz                69     -1.462462  5 C  pz         
+    72      0.851262  5 C  d  0              60      0.628436  4 C  d  2       
+    58     -0.524379  4 C  d  0              48      0.442977  4 C  s          
+    51     -0.386895  4 C  pz                65     -0.355530  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.495278D+00  Symmetry=b1
-              MO Center= -2.6D-16, -3.3D-14,  4.8D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.495322D+00  Symmetry=b1
+              MO Center= -2.1D-16, -3.6D-14,  4.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.891535  4 C  d  1              28     -0.596230  2 O  d -2       
-    42      0.596230  3 O  d -2              73      0.422528  5 C  d  1       
-    25     -0.293355  2 O  px                39     -0.293355  3 O  px         
-    53      0.228483  4 C  px                49      0.192973  4 C  px         
-    17     -0.069373  1 Na d  1               7      0.059933  1 Na px         
+    59      0.891597  4 C  d  1              28     -0.595561  2 O  d -2       
+    42      0.595561  3 O  d -2              73      0.423586  5 C  d  1       
+    25     -0.292873  2 O  px                39     -0.292873  3 O  px         
+    53      0.227492  4 C  px                49      0.192134  4 C  px         
+    17     -0.069376  1 Na d  1               7      0.060035  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.665719D+00  Symmetry=a2
-              MO Center=  7.4D-17, -4.8D-15,  3.2D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.665811D+00  Symmetry=a2
+              MO Center=  7.1D-17, -1.8D-15,  3.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.037121  4 C  d -2              28      0.547841  2 O  d -2       
-    42      0.547841  3 O  d -2              31     -0.422628  2 O  d  1       
-    45      0.422628  3 O  d  1              25      0.252111  2 O  px         
-    39     -0.252111  3 O  px                70     -0.107126  5 C  d -2       
+    56      1.036881  4 C  d -2              28      0.547835  2 O  d -2       
+    42      0.547835  3 O  d -2              31     -0.422160  2 O  d  1       
+    45      0.422160  3 O  d  1              25      0.252014  2 O  px         
+    39     -0.252014  3 O  px                70     -0.107300  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.809602D+00  Symmetry=b2
-              MO Center= -3.5D-17,  1.1D-13,  5.4D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.809382D+00  Symmetry=b2
+              MO Center= -2.1D-17,  7.5D-14,  5.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.290930  2 O  s                 38     -2.290930  3 O  s          
-    54      2.118821  4 C  py                27      0.913240  2 O  pz         
-    41     -0.913240  3 O  pz                50      0.860718  4 C  py         
-    20     -0.837350  2 O  s                 34      0.837350  3 O  s          
-    26      0.816075  2 O  py                40      0.816075  3 O  py         
+    24      2.292590  2 O  s                 38     -2.292590  3 O  s          
+    54      2.122697  4 C  py                27      0.913788  2 O  pz         
+    41     -0.913788  3 O  pz                50      0.861002  4 C  py         
+    20     -0.837492  2 O  s                 34      0.837492  3 O  s          
+    26      0.816836  2 O  py                40      0.816836  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.939577D+00  Symmetry=a1
-              MO Center= -2.5D-18, -1.3D-13,  1.7D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.939857D+00  Symmetry=a1
+              MO Center= -3.7D-18, -3.7D-13,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.602404  4 C  s                 24      2.495184  2 O  s          
-    38      2.495184  3 O  s                 55      1.716670  4 C  pz         
-    26      1.439117  2 O  py                40     -1.439117  3 O  py         
-    48     -1.376472  4 C  s                 32     -0.720069  2 O  d  2       
-    46     -0.720069  3 O  d  2              20     -0.714732  2 O  s          
+    52     -2.603309  4 C  s                 24      2.494274  2 O  s          
+    38      2.494274  3 O  s                 55      1.718603  4 C  pz         
+    26      1.439323  2 O  py                40     -1.439323  3 O  py         
+    48     -1.373209  4 C  s                 32     -0.719984  2 O  d  2       
+    46     -0.719984  3 O  d  2              20     -0.715205  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.002476D+00  Symmetry=b2
-              MO Center=  4.9D-17, -3.9D-14,  4.8D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 3.002303D+00  Symmetry=b2
+              MO Center=  6.0D-17,  2.3D-13,  4.8D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.886094  2 O  s                 38     -1.886094  3 O  s          
-    54      1.516176  4 C  py                57     -1.161728  4 C  d -1       
-    50      1.129777  4 C  py                26      0.916350  2 O  py         
-    40      0.916350  3 O  py                32     -0.614436  2 O  d  2       
-    46      0.614436  3 O  d  2              68     -0.574605  5 C  py         
+    24      1.882309  2 O  s                 38     -1.882309  3 O  s          
+    54      1.513693  4 C  py                57     -1.161810  4 C  d -1       
+    50      1.128174  4 C  py                26      0.915318  2 O  py         
+    40      0.915318  3 O  py                32     -0.614262  2 O  d  2       
+    46      0.614262  3 O  d  2              68     -0.574022  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.114985D+00  Symmetry=a1
-              MO Center= -3.0D-17,  3.7D-14,  3.7D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.114795D+00  Symmetry=a1
+              MO Center= -3.0D-17,  3.4D-14,  3.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.068074  4 C  s                 58     -0.999518  4 C  d  0       
-    60     -0.915045  4 C  d  2              24     -0.775207  2 O  s          
-    38     -0.775207  3 O  s                 29     -0.743017  2 O  d -1       
-    43      0.743017  3 O  d -1              27     -0.625098  2 O  pz         
-    41     -0.625098  3 O  pz                48      0.600520  4 C  s          
+    52      1.073804  4 C  s                 58     -0.998732  4 C  d  0       
+    60     -0.915760  4 C  d  2              24     -0.778491  2 O  s          
+    38     -0.778491  3 O  s                 29     -0.743230  2 O  d -1       
+    43      0.743230  3 O  d -1              27     -0.625032  2 O  pz         
+    41     -0.625032  3 O  pz                48      0.599705  4 C  s          
 
 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.844524D+01  Symmetry=a1
-              MO Center= -1.5D-23, -8.3D-22, -2.0D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.844498D+01  Symmetry=a1
+              MO Center= -1.5D-23, -2.6D-21, -2.0D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997729  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909239D+01  Symmetry=b2
-              MO Center=  3.9D-17,  8.8D-11, -4.0D-03, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909209D+01  Symmetry=b2
+              MO Center=  1.4D-17,  1.7D-10, -3.7D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703723  2 O  s                 33     -0.703723  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909232D+01  Symmetry=a1
-              MO Center= -1.2D-21, -8.8D-11, -4.1D-03, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909202D+01  Symmetry=a1
+              MO Center= -4.3D-21, -1.7D-10, -3.7D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703687  2 O  s                 33      0.703687  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027705D+01  Symmetry=a1
-              MO Center=  4.4D-20, -2.3D-17,  6.0D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027676D+01  Symmetry=a1
+              MO Center=  4.3D-20, -4.0D-18,  6.0D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995122  4 C  s                 48      0.036708  4 C  s          
+    47      0.995122  4 C  s                 48      0.036702  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.018229D+01  Symmetry=a1
-              MO Center=  9.4D-22, -1.1D-18,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.018195D+01  Symmetry=a1
+              MO Center=  7.1D-21,  2.2D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.995207  5 C  s                 62      0.033871  5 C  s          
+    61      0.995207  5 C  s                 62      0.033876  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.182563D+00  Symmetry=a1
-              MO Center= -2.4D-17, -2.9D-19, -2.0D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.182368D+00  Symmetry=a1
+              MO Center=  5.4D-18,  4.0D-19, -2.0D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026787  1 Na s                  1     -0.246128  1 Na s          
+     2      1.026783  1 Na s                  1     -0.246127  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.115299D+00  Symmetry=b1
-              MO Center=  1.2D-14,  1.2D-17, -2.0D+00, r^2= 2.4D-01
+ Vector    7  Occ=1.000000D+00  E=-1.115088D+00  Symmetry=b1
+              MO Center= -3.5D-15,  5.0D-19, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.996056  1 Na px         
+     3      0.996055  1 Na px         
 
- Vector    8  Occ=1.000000D+00  E=-1.115168D+00  Symmetry=a1
-              MO Center= -1.1D-14,  8.9D-16, -2.0D+00, r^2= 3.3D-01
+ Vector    8  Occ=1.000000D+00  E=-1.115031D+00  Symmetry=a1
+              MO Center=  3.3D-15,  4.5D-16, -2.0D+00, r^2= 3.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.984739  1 Na pz                24      0.039134  2 O  s          
-    38      0.039134  3 O  s                 20      0.034137  2 O  s          
-    34      0.034137  3 O  s                 48      0.027647  4 C  s          
+     5      0.984680  1 Na pz                24      0.039222  2 O  s          
+    38      0.039222  3 O  s                 20      0.034185  2 O  s          
+    34      0.034185  3 O  s                 48      0.027673  4 C  s          
 
- Vector    9  Occ=1.000000D+00  E=-1.114394D+00  Symmetry=b2
-              MO Center=  3.5D-17, -6.5D-16, -2.0D+00, r^2= 2.4D-01
+ Vector    9  Occ=1.000000D+00  E=-1.114172D+00  Symmetry=b2
+              MO Center= -5.3D-29, -2.4D-16, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.995104  1 Na py         
+     4      0.995088  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.020836D+00  Symmetry=a1
-              MO Center= -2.8D-17,  5.8D-15,  1.5D-01, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.020209D+00  Symmetry=a1
+              MO Center=  2.5D-17,  1.7D-14,  1.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.278834  2 O  s                 34      0.278834  3 O  s          
-    24      0.272544  2 O  s                 38      0.272544  3 O  s          
-    48      0.259014  4 C  s                  5     -0.147155  1 Na pz         
-    47     -0.134524  4 C  s                 19     -0.129275  2 O  s          
-    33     -0.129275  3 O  s                 22      0.099536  2 O  py         
+    20      0.278854  2 O  s                 34      0.278854  3 O  s          
+    24      0.272880  2 O  s                 38      0.272880  3 O  s          
+    48      0.259035  4 C  s                  5     -0.147458  1 Na pz         
+    47     -0.134440  4 C  s                 19     -0.129298  2 O  s          
+    33     -0.129298  3 O  s                 22      0.099460  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.287274D-01  Symmetry=b2
-              MO Center= -1.3D-15, -7.7D-15,  1.5D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.282811D-01  Symmetry=b2
+              MO Center= -4.8D-16, -1.6D-14,  1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.335456  2 O  s                 38     -0.335456  3 O  s          
-    20      0.329929  2 O  s                 34     -0.329929  3 O  s          
-    50     -0.258771  4 C  py                19     -0.151427  2 O  s          
-    33      0.151427  3 O  s                 22      0.076627  2 O  py         
-    36      0.076627  3 O  py                23      0.051807  2 O  pz         
+    24      0.335672  2 O  s                 38     -0.335672  3 O  s          
+    20      0.329957  2 O  s                 34     -0.329957  3 O  s          
+    50     -0.258559  4 C  py                19     -0.151441  2 O  s          
+    33      0.151441  3 O  s                 22      0.076586  2 O  py         
+    36      0.076586  3 O  py                23      0.051638  2 O  pz         
 
- Vector   12  Occ=1.000000D+00  E=-6.829716D-01  Symmetry=a1
-              MO Center=  5.4D-17,  1.5D-15,  1.7D+00, r^2= 1.4D+00
+ Vector   12  Occ=1.000000D+00  E=-6.827203D-01  Symmetry=a1
+              MO Center= -1.5D-18, -5.4D-16,  1.7D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.356137  5 C  s                 66      0.309977  5 C  s          
-    51      0.228764  4 C  pz                61     -0.182303  5 C  s          
-    48      0.141005  4 C  s                 75      0.126241  6 H  s          
-    77      0.126241  7 H  s                 24     -0.119271  2 O  s          
-    38     -0.119271  3 O  s                 52      0.105971  4 C  s          
+    62      0.356231  5 C  s                 66      0.309800  5 C  s          
+    51      0.228722  4 C  pz                61     -0.182314  5 C  s          
+    48      0.141119  4 C  s                 75      0.126284  6 H  s          
+    77      0.126284  7 H  s                 24     -0.119278  2 O  s          
+    38     -0.119278  3 O  s                 52      0.106012  4 C  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.033266D-01  Symmetry=a1
-              MO Center=  4.4D-18,  6.4D-16,  1.2D+00, r^2= 2.8D+00
+ Vector   13  Occ=1.000000D+00  E=-5.030581D-01  Symmetry=a1
+              MO Center= -7.7D-18,  3.5D-15,  1.2D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65     -0.291995  5 C  pz                48      0.270417  4 C  s          
-    52      0.230515  4 C  s                 24     -0.224961  2 O  s          
-    38     -0.224961  3 O  s                 20     -0.144264  2 O  s          
-    34     -0.144264  3 O  s                 22      0.143511  2 O  py         
-    36     -0.143511  3 O  py                75     -0.143228  6 H  s          
+    65     -0.291721  5 C  pz                48      0.270739  4 C  s          
+    52      0.228867  4 C  s                 24     -0.224970  2 O  s          
+    38     -0.224970  3 O  s                 20     -0.144293  2 O  s          
+    22      0.143893  2 O  py                34     -0.144293  3 O  s          
+    36     -0.143893  3 O  py                75     -0.143024  6 H  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.379765D-01  Symmetry=b2
-              MO Center=  7.7D-17,  9.2D-14,  1.3D+00, r^2= 2.8D+00
+ Vector   14  Occ=1.000000D+00  E=-4.378649D-01  Symmetry=b2
+              MO Center=  3.4D-16,  6.4D-15,  1.3D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.350758  5 C  py                50      0.229519  4 C  py         
-    75     -0.181372  6 H  s                 77      0.181372  7 H  s          
-    23     -0.175057  2 O  pz                24      0.174726  2 O  s          
-    37      0.175057  3 O  pz                38     -0.174726  3 O  s          
-    68      0.149255  5 C  py                22     -0.133166  2 O  py         
+    64      0.351108  5 C  py                50      0.229211  4 C  py         
+    75     -0.181654  6 H  s                 77      0.181654  7 H  s          
+    23     -0.174786  2 O  pz                24      0.174029  2 O  s          
+    37      0.174786  3 O  pz                38     -0.174029  3 O  s          
+    68      0.148874  5 C  py                22     -0.132958  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.311366D-01  Symmetry=a1
-              MO Center= -8.1D-16, -9.4D-14,  5.8D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.307505D-01  Symmetry=a1
+              MO Center=  7.8D-16,  4.4D-15,  5.8D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.348859  4 C  pz                22     -0.298493  2 O  py         
-    36      0.298493  3 O  py                65     -0.236073  5 C  pz         
-    24      0.199892  2 O  s                 38      0.199892  3 O  s          
-    26     -0.174749  2 O  py                40      0.174749  3 O  py         
-    69     -0.127016  5 C  pz                20      0.108540  2 O  s          
+    51      0.349191  4 C  pz                22     -0.298239  2 O  py         
+    36      0.298239  3 O  py                65     -0.236587  5 C  pz         
+    24      0.199385  2 O  s                 38      0.199385  3 O  s          
+    26     -0.174751  2 O  py                40      0.174751  3 O  py         
+    69     -0.127854  5 C  pz                20      0.108261  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-3.920196D-01  Symmetry=b1
-              MO Center=  4.9D-16,  4.0D-15,  3.1D-01, r^2= 1.6D+00
+ Vector   16  Occ=1.000000D+00  E=-3.913415D-01  Symmetry=b1
+              MO Center= -8.2D-16,  4.9D-15,  3.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.382808  4 C  px                21      0.310015  2 O  px         
-    35      0.310015  3 O  px                53      0.208475  4 C  px         
-    25      0.193957  2 O  px                39      0.193957  3 O  px         
-    63      0.089605  5 C  px                67      0.049941  5 C  px         
+    49      0.382717  4 C  px                21      0.310253  2 O  px         
+    35      0.310253  3 O  px                53      0.207250  4 C  px         
+    25      0.194529  2 O  px                39      0.194529  3 O  px         
+    63      0.089713  5 C  px                67      0.050187  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.842405D-01  Symmetry=b2
-              MO Center=  3.6D-16,  5.0D-16,  9.3D-01, r^2= 3.2D+00
+ Vector   17  Occ=1.000000D+00  E=-3.840392D-01  Symmetry=b2
+              MO Center= -1.1D-16, -1.2D-14,  9.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.287327  4 C  py                64     -0.278205  5 C  py         
-    22     -0.247528  2 O  py                36     -0.247528  3 O  py         
-    23     -0.183100  2 O  pz                37      0.183100  3 O  pz         
-    75      0.170652  6 H  s                 76      0.170873  6 H  s          
-    77     -0.170652  7 H  s                 78     -0.170873  7 H  s          
+    50      0.287520  4 C  py                64     -0.277836  5 C  py         
+    22     -0.247691  2 O  py                36     -0.247691  3 O  py         
+    23     -0.183232  2 O  pz                37      0.183232  3 O  pz         
+    75      0.170543  6 H  s                 76      0.171058  6 H  s          
+    77     -0.170543  7 H  s                 78     -0.171058  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.599495D-01  Symmetry=a1
-              MO Center= -1.7D-16,  1.0D-14,  2.1D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.596083D-01  Symmetry=a1
+              MO Center= -1.4D-16,  1.8D-14,  2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.403081  2 O  pz                37      0.403081  3 O  pz         
-    27      0.281306  2 O  pz                41      0.281306  3 O  pz         
-    65      0.235703  5 C  pz                66     -0.220861  5 C  s          
-     6     -0.186984  1 Na s                 51     -0.145871  4 C  pz         
-     9     -0.102989  1 Na pz                69      0.101052  5 C  pz         
+    23      0.403105  2 O  pz                37      0.403105  3 O  pz         
+    27      0.281365  2 O  pz                41      0.281365  3 O  pz         
+    65      0.235471  5 C  pz                66     -0.220969  5 C  s          
+     6     -0.187435  1 Na s                 51     -0.145834  4 C  pz         
+     9     -0.102971  1 Na pz                69      0.101556  5 C  pz         
 
- Vector   19  Occ=1.000000D+00  E=-2.469452D-01  Symmetry=a2
-              MO Center=  3.0D-15, -5.8D-15,  8.1D-03, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.466828D-01  Symmetry=a2
+              MO Center=  3.5D-16, -4.6D-15,  8.3D-03, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.451797  2 O  px                35     -0.451797  3 O  px         
-    25      0.361767  2 O  px                39     -0.361767  3 O  px         
-    56     -0.042364  4 C  d -2       
+    21      0.451740  2 O  px                35     -0.451740  3 O  px         
+    25      0.361789  2 O  px                39     -0.361789  3 O  px         
+    56     -0.042310  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.395372D-01  Symmetry=b2
-              MO Center= -2.7D-15, -1.2D-14,  9.3D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.392740D-01  Symmetry=b2
+              MO Center= -3.2D-16, -2.3D-14,  9.3D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.335341  2 O  pz                37      0.335341  3 O  pz         
-    22      0.320692  2 O  py                36      0.320692  3 O  py         
-    26      0.259456  2 O  py                40      0.259456  3 O  py         
-    27     -0.228278  2 O  pz                41      0.228278  3 O  pz         
-    54      0.149090  4 C  py                64     -0.073060  5 C  py         
+    23     -0.335453  2 O  pz                37      0.335453  3 O  pz         
+    22      0.320536  2 O  py                36      0.320536  3 O  py         
+    26      0.259316  2 O  py                40      0.259316  3 O  py         
+    27     -0.228361  2 O  pz                41      0.228361  3 O  pz         
+    54      0.148804  4 C  py                 8     -0.072914  1 Na py         
 
- Vector   21  Occ=0.000000D+00  E=-9.009388D-02  Symmetry=b1
-              MO Center=  3.9D-15,  5.1D-16,  1.5D+00, r^2= 2.1D+00
+ Vector   21  Occ=0.000000D+00  E=-8.974177D-02  Symmetry=b1
+              MO Center= -1.1D-16, -2.0D-15,  1.5D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67      0.490824  5 C  px                63      0.451926  5 C  px         
-    21     -0.215421  2 O  px                35     -0.215421  3 O  px         
-    25     -0.184874  2 O  px                39     -0.184874  3 O  px         
-    49      0.160042  4 C  px                53      0.098988  4 C  px         
-     7     -0.079804  1 Na px                59     -0.034816  4 C  d  1       
+    67      0.491011  5 C  px                63      0.452073  5 C  px         
+    21     -0.215273  2 O  px                35     -0.215273  3 O  px         
+    25     -0.184564  2 O  px                39     -0.184564  3 O  px         
+    49      0.160561  4 C  px                53      0.098164  4 C  px         
+     7     -0.079817  1 Na px                59     -0.034782  4 C  d  1       
 
- Vector   22  Occ=0.000000D+00  E=-3.789841D-03  Symmetry=a1
-              MO Center= -3.1D-16, -5.9D-17, -2.3D+00, r^2= 9.0D+00
+ Vector   22  Occ=0.000000D+00  E=-3.803272D-03  Symmetry=a1
+              MO Center= -8.3D-15,  7.8D-17, -2.3D+00, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.145197  1 Na s                  2     -0.199749  1 Na s          
-    66     -0.179234  5 C  s                 24     -0.131567  2 O  s          
-    38     -0.131567  3 O  s                  9     -0.112831  1 Na pz         
-     6     -0.096942  1 Na s                 23      0.069878  2 O  pz         
-    37      0.069878  3 O  pz                20     -0.058698  2 O  s          
+    10      1.141383  1 Na s                  2     -0.199363  1 Na s          
+    66     -0.178304  5 C  s                 24     -0.129404  2 O  s          
+    38     -0.129404  3 O  s                  9     -0.112435  1 Na pz         
+     6     -0.094019  1 Na s                 23      0.070018  2 O  pz         
+    37      0.070018  3 O  pz                20     -0.058279  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.879696D-02  Symmetry=b1
-              MO Center=  2.5D-14,  2.6D-16, -2.0D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.891385D-02  Symmetry=b1
+              MO Center=  1.1D-14,  6.1D-16, -2.0D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.031655  1 Na px                49     -0.128522  4 C  px         
-    53     -0.124132  4 C  px                 3     -0.057558  1 Na px         
-    67      0.057360  5 C  px                 7     -0.039180  1 Na px         
-    63      0.025546  5 C  px         
+    11      1.031688  1 Na px                49     -0.128356  4 C  px         
+    53     -0.125057  4 C  px                 3     -0.057532  1 Na px         
+    67      0.057763  5 C  px                 7     -0.039213  1 Na px         
+    63      0.025716  5 C  px         
 
- Vector   24  Occ=0.000000D+00  E= 2.926496D-02  Symmetry=b2
-              MO Center=  2.0D-16,  1.3D-16, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.922960D-02  Symmetry=b2
+              MO Center= -7.2D-18, -9.5D-15, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.086365  1 Na py                24      0.113160  2 O  s          
-    38     -0.113160  3 O  s                  8     -0.090016  1 Na py         
-    50      0.052945  4 C  py                26     -0.050372  2 O  py         
-    40     -0.050372  3 O  py                 4     -0.049105  1 Na py         
-    20      0.047880  2 O  s                 22     -0.047677  2 O  py         
+    12      1.086509  1 Na py                24      0.113016  2 O  s          
+    38     -0.113016  3 O  s                  8     -0.090123  1 Na py         
+    50      0.053096  4 C  py                26     -0.050460  2 O  py         
+    40     -0.050460  3 O  py                 4     -0.049064  1 Na py         
+    20      0.047957  2 O  s                 22     -0.047733  2 O  py         
 
- Vector   25  Occ=0.000000D+00  E= 3.576485D-02  Symmetry=a1
-              MO Center= -2.5D-14,  3.2D-17, -1.7D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.595305D-02  Symmetry=a1
+              MO Center= -2.0D-15,  4.3D-15, -1.7D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.228957  1 Na pz                10      0.459008  1 Na s          
-     6     -0.359404  1 Na s                 66     -0.244023  5 C  s          
-     9     -0.232023  1 Na pz                24     -0.181512  2 O  s          
-    38     -0.181512  3 O  s                 55     -0.112009  4 C  pz         
-    52     -0.091680  4 C  s                 69     -0.085375  5 C  pz         
+    13      1.229129  1 Na pz                10      0.467788  1 Na s          
+     6     -0.358720  1 Na s                 66     -0.245217  5 C  s          
+     9     -0.231850  1 Na pz                24     -0.181200  2 O  s          
+    38     -0.181200  3 O  s                 55     -0.110567  4 C  pz         
+    52     -0.094247  4 C  s                 69     -0.084302  5 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 1.054408D-01  Symmetry=b1
-              MO Center= -4.3D-15,  7.6D-16,  7.6D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 1.058467D-01  Symmetry=b1
+              MO Center= -6.9D-16,  2.4D-16,  7.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.624721  4 C  px                49      0.559183  4 C  px         
-    67     -0.484209  5 C  px                25     -0.329799  2 O  px         
-    39     -0.329799  3 O  px                21     -0.277094  2 O  px         
-    35     -0.277094  3 O  px                63     -0.268655  5 C  px         
-    11      0.213851  1 Na px                 7     -0.138509  1 Na px         
+    53      0.623983  4 C  px                49      0.559951  4 C  px         
+    67     -0.484384  5 C  px                25     -0.329392  2 O  px         
+    39     -0.329392  3 O  px                21     -0.276795  2 O  px         
+    35     -0.276795  3 O  px                63     -0.268210  5 C  px         
+    11      0.214298  1 Na px                 7     -0.138583  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.326374D-01  Symmetry=a1
-              MO Center= -1.3D-15,  1.2D-16, -3.0D+00, r^2= 9.5D+00
+ Vector   27  Occ=0.000000D+00  E= 1.325636D-01  Symmetry=a1
+              MO Center= -1.8D-15,  3.4D-15, -3.0D+00, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.984973  1 Na s                 10     -1.711109  1 Na s          
-     9     -0.420729  1 Na pz                13      0.364455  1 Na pz         
-    66      0.113329  5 C  s                  5      0.075239  1 Na pz         
-    23      0.074729  2 O  pz                27      0.074530  2 O  pz         
-    37      0.074729  3 O  pz                41      0.074530  3 O  pz         
+     6      1.982023  1 Na s                 10     -1.710359  1 Na s          
+     9     -0.427144  1 Na pz                13      0.366495  1 Na pz         
+    66      0.112043  5 C  s                  5      0.076231  1 Na pz         
+    23      0.074288  2 O  pz                37      0.074288  3 O  pz         
+    27      0.073902  2 O  pz                41      0.073902  3 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.611422D-01  Symmetry=a1
-              MO Center=  1.0D-15,  5.2D-15,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.613997D-01  Symmetry=a1
+              MO Center= -1.0D-16, -1.8D-14,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.733528  5 C  s                 76     -1.432467  6 H  s          
-    78     -1.432467  7 H  s                 69      0.816576  5 C  pz         
-    10      0.321289  1 Na s                 65      0.259729  5 C  pz         
-    13      0.212666  1 Na pz                62      0.175148  5 C  s          
-     6     -0.156377  1 Na s                  9      0.144094  1 Na pz         
+    66      1.734801  5 C  s                 76     -1.431115  6 H  s          
+    78     -1.431115  7 H  s                 69      0.812207  5 C  pz         
+    10      0.317791  1 Na s                 65      0.260345  5 C  pz         
+    13      0.212580  1 Na pz                62      0.174836  5 C  s          
+     6     -0.151002  1 Na s                  9      0.145014  1 Na pz         
 
- Vector   29  Occ=0.000000D+00  E= 1.705373D-01  Symmetry=b2
-              MO Center=  6.2D-17, -7.3D-15,  5.7D-01, r^2= 1.0D+01
+ Vector   29  Occ=0.000000D+00  E= 1.706889D-01  Symmetry=b2
+              MO Center= -1.7D-16,  1.4D-14,  5.7D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.188181  6 H  s                 78     -1.188181  7 H  s          
-    68      1.090050  5 C  py                 8      0.940745  1 Na py         
-    12     -0.539827  1 Na py                64      0.310820  5 C  py         
-     4     -0.147884  1 Na py                54     -0.138343  4 C  py         
-    50      0.106622  4 C  py                24      0.079505  2 O  s          
+    76      1.189457  6 H  s                 78     -1.189457  7 H  s          
+    68      1.092087  5 C  py                 8      0.941208  1 Na py         
+    12     -0.539680  1 Na py                64      0.310681  5 C  py         
+     4     -0.147868  1 Na py                54     -0.139840  4 C  py         
+    50      0.106889  4 C  py                24      0.079359  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.776680D-01  Symmetry=b1
-              MO Center= -1.5D-15,  1.3D-15, -2.0D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.778335D-01  Symmetry=b1
+              MO Center=  1.9D-15,  3.6D-18, -2.0D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.381270  1 Na px                11     -0.862208  1 Na px         
-     3     -0.222573  1 Na px                25     -0.094949  2 O  px         
-    39     -0.094949  3 O  px                21     -0.090975  2 O  px         
-    35     -0.090975  3 O  px                53      0.056235  4 C  px         
-    63      0.041375  5 C  px                49      0.026511  4 C  px         
+     7      1.381362  1 Na px                11     -0.862133  1 Na px         
+     3     -0.222583  1 Na px                25     -0.094860  2 O  px         
+    39     -0.094860  3 O  px                21     -0.090930  2 O  px         
+    35     -0.090930  3 O  px                53      0.055575  4 C  px         
+    63      0.041346  5 C  px                49      0.026588  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.013250D-01  Symmetry=b2
-              MO Center=  2.9D-16,  4.6D-15, -1.4D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.015423D-01  Symmetry=b2
+              MO Center= -2.4D-16,  8.3D-15, -1.3D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76     -1.126407  6 H  s                 78      1.126407  7 H  s          
-     8      1.093719  1 Na py                68     -1.005958  5 C  py         
-    12     -0.657302  1 Na py                64     -0.298657  5 C  py         
-    54      0.178104  4 C  py                 4     -0.165097  1 Na py         
-    24      0.154499  2 O  s                 38     -0.154499  3 O  s          
+    76     -1.128589  6 H  s                 78      1.128589  7 H  s          
+     8      1.093821  1 Na py                68     -1.008868  5 C  py         
+    12     -0.657470  1 Na py                64     -0.298789  5 C  py         
+    54      0.180833  4 C  py                 4     -0.165025  1 Na py         
+    24      0.156391  2 O  s                 38     -0.156391  3 O  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.364811D-01  Symmetry=a1
-              MO Center=  7.8D-16, -1.1D-14, -1.2D+00, r^2= 8.0D+00
+ Vector   32  Occ=0.000000D+00  E= 2.365879D-01  Symmetry=a1
+              MO Center=  2.5D-17, -1.9D-15, -1.2D+00, r^2= 8.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.524094  1 Na pz                66     -1.140250  5 C  s          
-    52      1.037203  4 C  s                  6      0.918382  1 Na s          
-    13     -0.770025  1 Na pz                55      0.722066  4 C  pz         
-    69      0.676061  5 C  pz                10     -0.533404  1 Na s          
-    24     -0.322508  2 O  s                 38     -0.322508  3 O  s          
+     9      1.525331  1 Na pz                66     -1.142158  5 C  s          
+    52      1.028509  4 C  s                  6      0.929634  1 Na s          
+    13     -0.770551  1 Na pz                55      0.725204  4 C  pz         
+    69      0.673843  5 C  pz                10     -0.540442  1 Na s          
+    24     -0.320515  2 O  s                 38     -0.320515  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.868179D-01  Symmetry=a1
-              MO Center=  6.6D-16,  4.8D-16,  1.2D+00, r^2= 4.6D+00
+ Vector   33  Occ=0.000000D+00  E= 2.870341D-01  Symmetry=a1
+              MO Center= -6.8D-17,  2.5D-15,  1.2D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.099122  4 C  s                 69      1.971736  5 C  pz         
-    66     -1.693593  5 C  s                 55      1.174102  4 C  pz         
-     9     -0.535075  1 Na pz                27     -0.354874  2 O  pz         
-    41     -0.354874  3 O  pz                24     -0.308484  2 O  s          
-    38     -0.308484  3 O  s                  6     -0.294128  1 Na s          
+    52      3.100372  4 C  s                 69      1.979442  5 C  pz         
+    66     -1.702698  5 C  s                 55      1.184293  4 C  pz         
+     9     -0.528592  1 Na pz                27     -0.353985  2 O  pz         
+    41     -0.353985  3 O  pz                24     -0.305920  2 O  s          
+    38     -0.305920  3 O  s                  6     -0.292563  1 Na s          
 
- Vector   34  Occ=0.000000D+00  E= 3.720942D-01  Symmetry=a1
-              MO Center=  1.3D-15,  2.1D-16, -3.5D-02, r^2= 3.8D+00
+ Vector   34  Occ=0.000000D+00  E= 3.722199D-01  Symmetry=a1
+              MO Center= -8.6D-17, -5.8D-14, -3.1D-02, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.980954  4 C  pz                52     -1.345520  4 C  s          
-    66     -1.088251  5 C  s                 69      1.045542  5 C  pz         
-    24      1.027620  2 O  s                 38      1.027620  3 O  s          
-    26      0.759276  2 O  py                40     -0.759276  3 O  py         
-    51      0.418614  4 C  pz                10      0.298809  1 Na s          
+    55      1.974908  4 C  pz                52     -1.342378  4 C  s          
+    66     -1.084308  5 C  s                 69      1.042495  5 C  pz         
+    24      1.024569  2 O  s                 38      1.024569  3 O  s          
+    26      0.758495  2 O  py                40     -0.758495  3 O  py         
+    51      0.418830  4 C  pz                10      0.296830  1 Na s          
 
- Vector   35  Occ=0.000000D+00  E= 3.832464D-01  Symmetry=b2
-              MO Center= -1.9D-16, -2.0D-15,  6.1D-01, r^2= 4.8D+00
+ Vector   35  Occ=0.000000D+00  E= 3.838387D-01  Symmetry=b2
+              MO Center=  8.3D-17,  7.1D-14,  6.0D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.597131  4 C  py                24      1.560464  2 O  s          
-    38     -1.560464  3 O  s                 68     -1.014245  5 C  py         
-    76     -0.793116  6 H  s                 78      0.793116  7 H  s          
-    26      0.495687  2 O  py                40      0.495687  3 O  py         
-    27      0.466658  2 O  pz                41     -0.466658  3 O  pz         
+    54      2.595066  4 C  py                24      1.559912  2 O  s          
+    38     -1.559912  3 O  s                 68     -1.015434  5 C  py         
+    76     -0.792071  6 H  s                 78      0.792071  7 H  s          
+    26      0.496758  2 O  py                40      0.496758  3 O  py         
+    27      0.465714  2 O  pz                41     -0.465714  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.134284D-01  Symmetry=a2
-              MO Center= -1.1D-16, -1.0D-16, -2.0D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.135676D-01  Symmetry=a2
+              MO Center=  3.8D-16,  1.4D-15, -2.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.997229  1 Na d -2              21      0.093636  2 O  px         
-    35     -0.093636  3 O  px         
+    14      0.997273  1 Na d -2              21      0.093926  2 O  px         
+    35     -0.093926  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.174787D-01  Symmetry=b1
-              MO Center= -2.2D-15,  3.1D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.176642D-01  Symmetry=b1
+              MO Center= -8.4D-16,  2.5D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.960648  1 Na d  1              53     -0.258023  4 C  px         
-    49      0.223900  4 C  px                21      0.138795  2 O  px         
-    35      0.138795  3 O  px                25      0.100841  2 O  px         
-    39      0.100841  3 O  px                67      0.058579  5 C  px         
-    31     -0.028967  2 O  d  1              45     -0.028967  3 O  d  1       
+    17      0.961466  1 Na d  1              53     -0.254944  4 C  px         
+    49      0.222445  4 C  px                21      0.138921  2 O  px         
+    35      0.138921  3 O  px                25      0.100953  2 O  px         
+    39      0.100953  3 O  px                67      0.057975  5 C  px         
+    31     -0.028930  2 O  d  1              45     -0.028930  3 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.201682D-01  Symmetry=a1
-              MO Center=  2.9D-15, -1.0D-14, -1.6D+00, r^2= 4.2D+00
+ Vector   38  Occ=0.000000D+00  E= 4.203780D-01  Symmetry=a1
+              MO Center=  1.2D-15, -8.2D-15, -1.6D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.920750  1 Na d  2              55      0.763302  4 C  pz         
-    69      0.700363  5 C  pz                66     -0.566347  5 C  s          
-    24      0.337484  2 O  s                 38      0.337484  3 O  s          
-    51      0.262298  4 C  pz                26      0.253524  2 O  py         
-    40     -0.253524  3 O  py                16      0.239889  1 Na d  0       
+    18      0.921206  1 Na d  2              55      0.759250  4 C  pz         
+    69      0.697870  5 C  pz                66     -0.563847  5 C  s          
+    24      0.334999  2 O  s                 38      0.334999  3 O  s          
+    51      0.260950  4 C  pz                26      0.251940  2 O  py         
+    40     -0.251940  3 O  py                16      0.240330  1 Na d  0       
 
- Vector   39  Occ=0.000000D+00  E= 5.371616D-01  Symmetry=b2
-              MO Center= -6.0D-18, -1.3D-15, -1.5D+00, r^2= 4.3D+00
+ Vector   39  Occ=0.000000D+00  E= 5.375645D-01  Symmetry=b2
+              MO Center= -1.4D-16, -2.6D-14, -1.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.154894  1 Na d -1              54     -1.033936  4 C  py         
-     8      0.405623  1 Na py                27     -0.406201  2 O  pz         
-    41      0.406201  3 O  pz                24     -0.277366  2 O  s          
-    38      0.277366  3 O  s                 23     -0.246540  2 O  pz         
-    37      0.246540  3 O  pz                76      0.238242  6 H  s          
+    15      1.156108  1 Na d -1              54     -1.035746  4 C  py         
+     8      0.408429  1 Na py                27     -0.408193  2 O  pz         
+    41      0.408193  3 O  pz                24     -0.276873  2 O  s          
+    38      0.276873  3 O  s                 23     -0.247172  2 O  pz         
+    37      0.247172  3 O  pz                76      0.240032  6 H  s          
 
- Vector   40  Occ=0.000000D+00  E= 5.613018D-01  Symmetry=a1
-              MO Center= -5.5D-17,  2.9D-14, -1.2D+00, r^2= 4.2D+00
+ Vector   40  Occ=0.000000D+00  E= 5.616188D-01  Symmetry=a1
+              MO Center= -2.6D-16,  3.4D-14, -1.2D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.102818  1 Na d  0               9      0.944592  1 Na pz         
-     6      0.712818  1 Na s                 69      0.688396  5 C  pz         
-    55      0.515942  4 C  pz                48     -0.409358  4 C  s          
-    18     -0.360554  1 Na d  2              27      0.298795  2 O  pz         
-    41      0.298795  3 O  pz                66     -0.276852  5 C  s          
+    16      1.104424  1 Na d  0               9      0.953456  1 Na pz         
+     6      0.720480  1 Na s                 69      0.698435  5 C  pz         
+    55      0.526239  4 C  pz                48     -0.409937  4 C  s          
+    18     -0.361340  1 Na d  2              27      0.299171  2 O  pz         
+    41      0.299171  3 O  pz                66     -0.281393  5 C  s          
 
- Vector   41  Occ=0.000000D+00  E= 5.901537D-01  Symmetry=b1
-              MO Center=  1.6D-17, -1.4D-16,  1.4D+00, r^2= 2.8D+00
+ Vector   41  Occ=0.000000D+00  E= 5.910725D-01  Symmetry=b1
+              MO Center= -1.6D-17, -1.4D-18,  1.5D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.882363  5 C  px                53     -0.696298  4 C  px         
-    67     -0.690050  5 C  px                49      0.579940  4 C  px         
-    17     -0.200849  1 Na d  1              11      0.144866  1 Na px         
-    25      0.065212  2 O  px                39      0.065212  3 O  px         
-    21      0.062724  2 O  px                35      0.062724  3 O  px         
+    63      0.887308  5 C  px                67     -0.698491  5 C  px         
+    53     -0.685034  4 C  px                49      0.573667  4 C  px         
+    17     -0.197450  1 Na d  1              11      0.144369  1 Na px         
+    21      0.063131  2 O  px                25      0.063358  2 O  px         
+    35      0.063131  3 O  px                39      0.063358  3 O  px         
 
- Vector   42  Occ=0.000000D+00  E= 5.968732D-01  Symmetry=a1
-              MO Center= -6.2D-15,  5.2D-15,  1.8D+00, r^2= 2.4D+00
+ Vector   42  Occ=0.000000D+00  E= 5.970116D-01  Symmetry=a1
+              MO Center= -1.9D-17,  7.5D-15,  1.8D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.487363  5 C  pz                52      0.992570  4 C  s          
-    65     -0.853685  5 C  pz                55      0.640581  4 C  pz         
-    51     -0.585255  4 C  pz                75     -0.297191  6 H  s          
-    77     -0.297191  7 H  s                 66     -0.208606  5 C  s          
-    76     -0.167985  6 H  s                 78     -0.167985  7 H  s          
+    69      1.471609  5 C  pz                52      0.979136  4 C  s          
+    65     -0.852214  5 C  pz                55      0.629741  4 C  pz         
+    51     -0.588356  4 C  pz                75     -0.297231  6 H  s          
+    77     -0.297231  7 H  s                 66     -0.195721  5 C  s          
+    76     -0.165451  6 H  s                 78     -0.165451  7 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.421980D-01  Symmetry=b2
-              MO Center= -2.4D-16,  1.6D-14,  6.2D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.425534D-01  Symmetry=b2
+              MO Center= -9.3D-17,  1.5D-14,  6.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.222325  4 C  py                50     -1.048137  4 C  py         
-    24      0.444996  2 O  s                 38     -0.444996  3 O  s          
-    22     -0.253122  2 O  py                36     -0.253122  3 O  py         
-    68      0.219238  5 C  py                76      0.202001  6 H  s          
-    78     -0.202001  7 H  s                 57     -0.132788  4 C  d -1       
+    54      1.234078  4 C  py                50     -1.047678  4 C  py         
+    24      0.450284  2 O  s                 38     -0.450284  3 O  s          
+    22     -0.252943  2 O  py                36     -0.252943  3 O  py         
+    68      0.213828  5 C  py                76      0.199415  6 H  s          
+    78     -0.199415  7 H  s                 57     -0.132432  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.769726D-01  Symmetry=b1
-              MO Center=  1.7D-15, -9.0D-16,  1.2D+00, r^2= 3.4D+00
+ Vector   44  Occ=0.000000D+00  E= 6.778763D-01  Symmetry=b1
+              MO Center= -1.9D-16, -5.9D-16,  1.2D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.520690  4 C  px                67     -1.119481  5 C  px         
-    49     -0.787559  4 C  px                63      0.653696  5 C  px         
-    17      0.330714  1 Na d  1              25     -0.198774  2 O  px         
-    39     -0.198774  3 O  px                 7     -0.170951  1 Na px         
-    59     -0.044963  4 C  d  1              28     -0.042924  2 O  d -2       
+    53      1.526895  4 C  px                67     -1.114542  5 C  px         
+    49     -0.792142  4 C  px                63      0.646957  5 C  px         
+    17      0.331785  1 Na d  1              25     -0.198964  2 O  px         
+    39     -0.198964  3 O  px                 7     -0.171983  1 Na px         
+    59     -0.044997  4 C  d  1              28     -0.043123  2 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 7.001000D-01  Symmetry=a1
-              MO Center= -7.1D-16, -1.9D-14,  1.3D+00, r^2= 3.3D+00
+ Vector   45  Occ=0.000000D+00  E= 7.006781D-01  Symmetry=a1
+              MO Center= -3.5D-18, -2.6D-14,  1.3D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.524433  4 C  s                 48     -1.019534  4 C  s          
-    66      0.851213  5 C  s                 62     -0.840839  5 C  s          
-    75     -0.437117  6 H  s                 77     -0.437117  7 H  s          
-    16     -0.282967  1 Na d  0              65      0.284314  5 C  pz         
-    10     -0.275757  1 Na s                 13     -0.250205  1 Na pz         
+    52      1.515393  4 C  s                 48     -1.017555  4 C  s          
+    66      0.859061  5 C  s                 62     -0.841344  5 C  s          
+    75     -0.437182  6 H  s                 77     -0.437182  7 H  s          
+    65      0.286651  5 C  pz                16     -0.284229  1 Na d  0       
+    10     -0.275491  1 Na s                 13     -0.249756  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.403986D-01  Symmetry=b2
-              MO Center=  3.1D-17,  4.1D-15,  2.0D+00, r^2= 3.0D+00
+ Vector   46  Occ=0.000000D+00  E= 8.409463D-01  Symmetry=b2
+              MO Center=  7.7D-19,  3.6D-15,  2.0D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.565433  5 C  py                54     -2.503748  4 C  py         
-    76      1.960141  6 H  s                 78     -1.960141  7 H  s          
-    64     -1.159918  5 C  py                24     -1.109870  2 O  s          
-    38      1.109870  3 O  s                 27     -0.401465  2 O  pz         
-    41      0.401465  3 O  pz                26     -0.334918  2 O  py         
+    68      3.565405  5 C  py                54     -2.495025  4 C  py         
+    76      1.961588  6 H  s                 78     -1.961588  7 H  s          
+    64     -1.160916  5 C  py                24     -1.105051  2 O  s          
+    38      1.105051  3 O  s                 27     -0.399746  2 O  pz         
+    41      0.399746  3 O  pz                26     -0.334134  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 8.954703D-01  Symmetry=a1
-              MO Center=  3.0D-15,  1.5D-15,  5.1D-01, r^2= 4.3D+00
+ Vector   47  Occ=0.000000D+00  E= 8.968045D-01  Symmetry=a1
+              MO Center=  6.4D-17,  9.8D-14,  5.2D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.581496  4 C  s                 55     -2.283866  4 C  pz         
-     9     -1.212215  1 Na pz                48     -1.158719  4 C  s          
-    24     -1.143040  2 O  s                 38     -1.143040  3 O  s          
-     6     -0.986907  1 Na s                 16     -0.795853  1 Na d  0       
-    66      0.690631  5 C  s                 26     -0.576096  2 O  py         
+    52      3.576769  4 C  s                 55     -2.269123  4 C  pz         
+     9     -1.213684  1 Na pz                48     -1.160683  4 C  s          
+    24     -1.135092  2 O  s                 38     -1.135092  3 O  s          
+     6     -0.989949  1 Na s                 16     -0.794344  1 Na d  0       
+    66      0.710565  5 C  s                 26     -0.569515  2 O  py         
 
- Vector   48  Occ=0.000000D+00  E= 9.402749D-01  Symmetry=b2
-              MO Center= -2.4D-16, -6.3D-13,  7.2D-01, r^2= 5.0D+00
+ Vector   48  Occ=0.000000D+00  E= 9.408996D-01  Symmetry=b2
+              MO Center=  1.7D-15, -7.4D-13,  7.2D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.780786  4 C  py                26      0.917639  2 O  py         
-    40      0.917639  3 O  py                24      0.813788  2 O  s          
-    38     -0.813788  3 O  s                 68     -0.699397  5 C  py         
-    75     -0.539209  6 H  s                 77      0.539209  7 H  s          
-    27      0.500353  2 O  pz                41     -0.500353  3 O  pz         
+    54      1.780744  4 C  py                26      0.919659  2 O  py         
+    40      0.919659  3 O  py                24      0.812674  2 O  s          
+    38     -0.812674  3 O  s                 68     -0.702303  5 C  py         
+    75     -0.537455  6 H  s                 77      0.537455  7 H  s          
+    27      0.501105  2 O  pz                41     -0.501105  3 O  pz         
 
- Vector   49  Occ=0.000000D+00  E= 9.458164D-01  Symmetry=a1
-              MO Center=  1.0D-15,  5.8D-13,  1.4D+00, r^2= 4.8D+00
+ Vector   49  Occ=0.000000D+00  E= 9.458029D-01  Symmetry=a1
+              MO Center=  6.8D-18,  6.5D-13,  1.3D+00, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.198143  4 C  pz                69      1.579837  5 C  pz         
-    76     -1.052946  6 H  s                 78     -1.052946  7 H  s          
-     9      0.941401  1 Na pz                62     -0.940312  5 C  s          
-     6      0.849524  1 Na s                 16      0.659773  1 Na d  0       
-    51     -0.594329  4 C  pz                75      0.520186  6 H  s          
+    55      3.227035  4 C  pz                69      1.582407  5 C  pz         
+    76     -1.041984  6 H  s                 78     -1.041984  7 H  s          
+     9      0.957475  1 Na pz                62     -0.928639  5 C  s          
+     6      0.865973  1 Na s                 16      0.668786  1 Na d  0       
+    51     -0.599962  4 C  pz                75      0.515396  6 H  s          
 
- Vector   50  Occ=0.000000D+00  E= 9.609371D-01  Symmetry=a1
-              MO Center=  1.2D-15,  5.4D-14,  2.3D-01, r^2= 4.5D+00
+ Vector   50  Occ=0.000000D+00  E= 9.611434D-01  Symmetry=a1
+              MO Center=  1.2D-17,  1.1D-14,  2.5D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.256625  4 C  s                 66     -1.832024  5 C  s          
-    26     -1.119965  2 O  py                40      1.119965  3 O  py         
-    62      0.796969  5 C  s                 22      0.574938  2 O  py         
-    36     -0.574938  3 O  py                24     -0.567420  2 O  s          
-    38     -0.567420  3 O  s                 76      0.470303  6 H  s          
+    52      2.279798  4 C  s                 66     -1.832204  5 C  s          
+    26     -1.124463  2 O  py                40      1.124463  3 O  py         
+    62      0.810105  5 C  s                 24     -0.579469  2 O  s          
+    38     -0.579469  3 O  s                 22      0.574280  2 O  py         
+    36     -0.574280  3 O  py                76      0.479495  6 H  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.909708D-01  Symmetry=a2
-              MO Center=  5.2D-16, -1.6D-14, -1.5D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.912421D-01  Symmetry=a2
+              MO Center= -2.1D-15, -2.0D-14, -1.5D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.801360  2 O  px                39     -0.801360  3 O  px         
-    21     -0.680203  2 O  px                35      0.680203  3 O  px         
-    14      0.212335  1 Na d -2              70     -0.045336  5 C  d -2       
-    28     -0.031931  2 O  d -2              42     -0.031931  3 O  d -2       
+    25      0.801355  2 O  px                39     -0.801355  3 O  px         
+    21     -0.680222  2 O  px                35      0.680222  3 O  px         
+    14      0.212925  1 Na d -2              70     -0.045408  5 C  d -2       
+    28     -0.031927  2 O  d -2              42     -0.031927  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.083120D+00  Symmetry=b2
-              MO Center= -3.3D-16,  7.7D-14,  9.0D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.084300D+00  Symmetry=b2
+              MO Center=  4.4D-16,  2.1D-14,  9.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.366851  4 C  py                68     -1.743832  5 C  py         
-    24      0.909314  2 O  s                 38     -0.909314  3 O  s          
-    75     -0.610796  6 H  s                 77      0.610796  7 H  s          
-    26     -0.470471  2 O  py                40     -0.470471  3 O  py         
-    22      0.406800  2 O  py                36      0.406800  3 O  py         
+    54      2.378898  4 C  py                68     -1.754749  5 C  py         
+    24      0.914221  2 O  s                 38     -0.914221  3 O  s          
+    75     -0.612274  6 H  s                 77      0.612274  7 H  s          
+    26     -0.466411  2 O  py                40     -0.466411  3 O  py         
+    22      0.406115  2 O  py                36      0.406115  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.107241D+00  Symmetry=a1
-              MO Center= -8.4D-16, -7.6D-14,  1.3D+00, r^2= 3.8D+00
+ Vector   53  Occ=0.000000D+00  E= 1.107480D+00  Symmetry=a1
+              MO Center= -3.6D-18, -4.2D-14,  1.3D+00, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.543351  5 C  s                 55     -4.738652  4 C  pz         
-    52     -3.353754  4 C  s                 69     -1.888143  5 C  pz         
-    62     -1.562561  5 C  s                 48      1.029405  4 C  s          
-     9     -0.795154  1 Na pz                 6     -0.732320  1 Na s          
-    76     -0.635763  6 H  s                 78     -0.635763  7 H  s          
+    66      6.546970  5 C  s                 55     -4.738285  4 C  pz         
+    52     -3.352048  4 C  s                 69     -1.892111  5 C  pz         
+    62     -1.563952  5 C  s                 48      1.029845  4 C  s          
+     9     -0.799036  1 Na pz                 6     -0.737375  1 Na s          
+    26     -0.634172  2 O  py                40      0.634172  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.117160D+00  Symmetry=b1
-              MO Center= -1.9D-16,  1.7D-14, -2.8D-02, r^2= 3.0D+00
+ Vector   54  Occ=0.000000D+00  E= 1.117390D+00  Symmetry=b1
+              MO Center= -1.7D-17,  2.0D-14, -2.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.059012  2 O  px                39      1.059012  3 O  px         
-    53     -0.829593  4 C  px                21     -0.664976  2 O  px         
-    35     -0.664976  3 O  px                17      0.258428  1 Na d  1       
-     7     -0.196702  1 Na px                67      0.144812  5 C  px         
-    49      0.111903  4 C  px                28     -0.061553  2 O  d -2       
+    25      1.059041  2 O  px                39      1.059041  3 O  px         
+    53     -0.829379  4 C  px                21     -0.664910  2 O  px         
+    35     -0.664910  3 O  px                17      0.258326  1 Na d  1       
+     7     -0.197153  1 Na px                67      0.144287  5 C  px         
+    49      0.112307  4 C  px                28     -0.061896  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.182788D+00  Symmetry=a1
-              MO Center=  1.1D-16, -3.4D-15,  1.9D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.183020D+00  Symmetry=a1
+              MO Center=  3.2D-17, -2.8D-15,  1.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.745815  4 C  s                 27     -1.243910  2 O  pz         
-    41     -1.243910  3 O  pz                 6     -0.904771  1 Na s          
-     9     -0.872397  1 Na pz                24     -0.699364  2 O  s          
-    38     -0.699364  3 O  s                 55     -0.638049  4 C  pz         
-    23      0.605329  2 O  pz                37      0.605329  3 O  pz         
+    52      1.761401  4 C  s                 27     -1.245572  2 O  pz         
+    41     -1.245572  3 O  pz                 6     -0.903845  1 Na s          
+     9     -0.869648  1 Na pz                24     -0.694390  2 O  s          
+    38     -0.694390  3 O  s                 55     -0.614290  4 C  pz         
+    23      0.605564  2 O  pz                37      0.605564  3 O  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.327938D+00  Symmetry=b2
-              MO Center= -8.5D-17, -4.6D-15, -1.1D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.328408D+00  Symmetry=b2
+              MO Center= -6.3D-17, -1.2D-15, -1.1D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.412439  2 O  pz                41     -1.412439  3 O  pz         
-    54      1.146797  4 C  py                 8     -0.695445  1 Na py         
-    15     -0.666838  1 Na d -1              23     -0.650539  2 O  pz         
-    37      0.650539  3 O  pz                68      0.609473  5 C  py         
-    24      0.432980  2 O  s                 38     -0.432980  3 O  s          
+    27      1.412913  2 O  pz                41     -1.412913  3 O  pz         
+    54      1.144415  4 C  py                 8     -0.697694  1 Na py         
+    15     -0.667618  1 Na d -1              23     -0.650630  2 O  pz         
+    37      0.650630  3 O  pz                68      0.613538  5 C  py         
+    24      0.430886  2 O  s                 38     -0.430886  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.397629D+00  Symmetry=b1
-              MO Center=  3.9D-17,  9.2D-14,  9.3D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.398168D+00  Symmetry=b1
+              MO Center=  2.8D-17,  9.2D-14,  9.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.626488  4 C  d  1              73     -0.500293  5 C  d  1       
-    53      0.248727  4 C  px                28      0.236826  2 O  d -2       
-    42     -0.236826  3 O  d -2              17      0.122606  1 Na d  1       
-    63      0.122171  5 C  px                25     -0.101233  2 O  px         
-    39     -0.101233  3 O  px                49     -0.101240  4 C  px         
+    59      0.626353  4 C  d  1              73     -0.500598  5 C  d  1       
+    53      0.248152  4 C  px                28      0.236626  2 O  d -2       
+    42     -0.236626  3 O  d -2              17      0.123405  1 Na d  1       
+    63      0.122511  5 C  px                49     -0.101078  4 C  px         
+    25     -0.099930  2 O  px                39     -0.099930  3 O  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.446440D+00  Symmetry=a2
-              MO Center= -1.7D-16, -3.1D-14,  3.6D-01, r^2= 1.5D+00
+ Vector   58  Occ=0.000000D+00  E= 1.446670D+00  Symmetry=a2
+              MO Center=  1.3D-16, -2.8D-14,  3.6D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.605420  4 C  d -2              28     -0.290720  2 O  d -2       
-    42     -0.290720  3 O  d -2              31      0.261893  2 O  d  1       
-    45     -0.261893  3 O  d  1              70      0.216689  5 C  d -2       
-    25      0.137052  2 O  px                39     -0.137052  3 O  px         
-    14      0.084296  1 Na d -2              21      0.055233  2 O  px         
+    56      0.605299  4 C  d -2              28     -0.291081  2 O  d -2       
+    42     -0.291081  3 O  d -2              31      0.261622  2 O  d  1       
+    45     -0.261622  3 O  d  1              70      0.216917  5 C  d -2       
+    25      0.137166  2 O  px                39     -0.137166  3 O  px         
+    14      0.084502  1 Na d -2              21      0.054980  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.710854D+00  Symmetry=a2
-              MO Center=  1.8D-16,  4.5D-15,  1.9D+00, r^2= 9.2D-01
+ Vector   59  Occ=0.000000D+00  E= 1.711158D+00  Symmetry=a2
+              MO Center=  5.9D-17,  5.1D-15,  1.9D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.969510  5 C  d -2              28      0.128298  2 O  d -2       
-    42      0.128298  3 O  d -2              31     -0.082375  2 O  d  1       
-    45      0.082375  3 O  d  1              56     -0.071523  4 C  d -2       
-    21     -0.051992  2 O  px                35      0.051992  3 O  px         
-    25      0.045989  2 O  px                39     -0.045989  3 O  px         
+    70      0.969432  5 C  d -2              28      0.128636  2 O  d -2       
+    42      0.128636  3 O  d -2              31     -0.082253  2 O  d  1       
+    45      0.082253  3 O  d  1              56     -0.071591  4 C  d -2       
+    21     -0.052039  2 O  px                35      0.052039  3 O  px         
+    25      0.046065  2 O  px                39     -0.046065  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.736110D+00  Symmetry=a1
-              MO Center=  1.2D-16, -3.5D-14, -2.2D-01, r^2= 2.8D+00
+ Vector   60  Occ=0.000000D+00  E= 1.736434D+00  Symmetry=a1
+              MO Center= -2.4D-18, -4.8D-15, -2.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.536094  2 O  s                 38      2.536094  3 O  s          
-    55      1.618108  4 C  pz                20     -1.143722  2 O  s          
-    34     -1.143722  3 O  s                 52     -1.058423  4 C  s          
-    26      0.938869  2 O  py                40     -0.938869  3 O  py         
-     9     -0.852055  1 Na pz                 6     -0.805125  1 Na s          
+    24      2.541158  2 O  s                 38      2.541158  3 O  s          
+    55      1.600804  4 C  pz                20     -1.147761  2 O  s          
+    34     -1.147761  3 O  s                 52     -1.077764  4 C  s          
+    26      0.940046  2 O  py                40     -0.940046  3 O  py         
+     9     -0.854593  1 Na pz                 6     -0.808424  1 Na s          
 
- Vector   61  Occ=0.000000D+00  E= 1.777662D+00  Symmetry=a1
-              MO Center=  2.0D-17,  8.0D-14,  6.5D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.778912D+00  Symmetry=a1
+              MO Center=  1.7D-17,  9.2D-14,  6.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.542007  4 C  s                 66     -1.336973  5 C  s          
-    55      1.051478  4 C  pz                24     -0.777589  2 O  s          
-    38     -0.777589  3 O  s                 48     -0.634062  4 C  s          
-    27     -0.457989  2 O  pz                41     -0.457989  3 O  pz         
-    58      0.440614  4 C  d  0              20      0.401380  2 O  s          
+    52      2.536677  4 C  s                 66     -1.347026  5 C  s          
+    55      1.071611  4 C  pz                24     -0.750517  2 O  s          
+    38     -0.750517  3 O  s                 48     -0.639344  4 C  s          
+    27     -0.462789  2 O  pz                41     -0.462789  3 O  pz         
+    58      0.442574  4 C  d  0              20      0.389135  2 O  s          
 
- Vector   62  Occ=0.000000D+00  E= 1.834647D+00  Symmetry=b2
-              MO Center=  1.7D-17,  2.1D-13,  1.5D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.834733D+00  Symmetry=b2
+              MO Center=  7.2D-18,  2.0D-13,  1.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.556799  2 O  d  0              44     -0.556799  3 O  d  0       
-    57     -0.483125  4 C  d -1              68      0.467062  5 C  py         
-    24      0.389817  2 O  s                 38     -0.389817  3 O  s          
-    22      0.277558  2 O  py                36      0.277558  3 O  py         
-    15      0.260533  1 Na d -1               8      0.225049  1 Na py         
+    30      0.556582  2 O  d  0              44     -0.556582  3 O  d  0       
+    57     -0.483020  4 C  d -1              68      0.475943  5 C  py         
+    24      0.377976  2 O  s                 38     -0.377976  3 O  s          
+    22      0.278350  2 O  py                36      0.278350  3 O  py         
+    15      0.259374  1 Na d -1               8      0.224647  1 Na py         
 
- Vector   63  Occ=0.000000D+00  E= 1.861489D+00  Symmetry=a2
-              MO Center=  9.9D-16,  3.7D-12, -3.9D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.861800D+00  Symmetry=a2
+              MO Center=  1.8D-15,  3.7D-12, -3.9D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.547127  2 O  d  1              45     -0.547127  3 O  d  1       
-    28      0.452569  2 O  d -2              42      0.452569  3 O  d -2       
-    14      0.112148  1 Na d -2              25      0.079109  2 O  px         
-    39     -0.079109  3 O  px                21     -0.052322  2 O  px         
-    35      0.052322  3 O  px                70     -0.031473  5 C  d -2       
+    31      0.547517  2 O  d  1              45     -0.547517  3 O  d  1       
+    28      0.452110  2 O  d -2              42      0.452110  3 O  d -2       
+    14      0.112646  1 Na d -2              25      0.079159  2 O  px         
+    39     -0.079159  3 O  px                21     -0.052279  2 O  px         
+    35      0.052279  3 O  px                70     -0.031723  5 C  d -2       
 
- Vector   64  Occ=0.000000D+00  E= 1.872276D+00  Symmetry=b1
-              MO Center= -4.1D-17, -3.7D-12,  2.6D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.872905D+00  Symmetry=b1
+              MO Center=  8.0D-17, -3.7D-12,  2.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.618185  2 O  d  1              45      0.618185  3 O  d  1       
-    73      0.406526  5 C  d  1              28      0.214014  2 O  d -2       
-    42     -0.214014  3 O  d -2              17      0.188207  1 Na d  1       
-    67      0.127205  5 C  px                 7     -0.124513  1 Na px         
-    59      0.099977  4 C  d  1              53     -0.095878  4 C  px         
+    31      0.618702  2 O  d  1              45      0.618702  3 O  d  1       
+    73      0.405456  5 C  d  1              28      0.213659  2 O  d -2       
+    42     -0.213659  3 O  d -2              17      0.188767  1 Na d  1       
+    67      0.126780  5 C  px                 7     -0.125010  1 Na px         
+    59      0.100221  4 C  d  1              53     -0.094809  4 C  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.898729D+00  Symmetry=b2
-              MO Center= -8.6D-16,  3.5D-14,  8.2D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.898777D+00  Symmetry=b2
+              MO Center= -1.6D-15,  4.4D-14,  7.9D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.369032  4 C  py                24      3.177729  2 O  s          
-    38     -3.177729  3 O  s                 68     -1.542474  5 C  py         
-    20     -1.134719  2 O  s                 34      1.134719  3 O  s          
-    26      0.743798  2 O  py                40      0.743798  3 O  py         
-    76     -0.529219  6 H  s                 78      0.529219  7 H  s          
+    54      3.357920  4 C  py                24      3.171808  2 O  s          
+    38     -3.171808  3 O  s                 68     -1.536911  5 C  py         
+    20     -1.133612  2 O  s                 34      1.133612  3 O  s          
+    26      0.742883  2 O  py                40      0.742883  3 O  py         
+    76     -0.527112  6 H  s                 78      0.527112  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.953368D+00  Symmetry=a1
-              MO Center=  1.6D-16, -4.7D-14,  3.6D-01, r^2= 2.4D+00
+ Vector   66  Occ=0.000000D+00  E= 1.953560D+00  Symmetry=a1
+              MO Center=  1.4D-16, -1.5D-14,  3.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.211107  4 C  pz                52     -1.872931  4 C  s          
-    24      0.988047  2 O  s                 38      0.988047  3 O  s          
-    66     -0.892432  5 C  s                  9      0.788390  1 Na pz         
-     6      0.728028  1 Na s                 30     -0.507648  2 O  d  0       
-    44     -0.507648  3 O  d  0              26      0.499395  2 O  py         
+    55      2.217061  4 C  pz                52     -1.872116  4 C  s          
+    24      0.989481  2 O  s                 38      0.989481  3 O  s          
+    66     -0.894742  5 C  s                  9      0.789214  1 Na pz         
+     6      0.729679  1 Na s                 30     -0.507676  2 O  d  0       
+    44     -0.507676  3 O  d  0              26      0.500769  2 O  py         
 
- Vector   67  Occ=0.000000D+00  E= 2.000891D+00  Symmetry=b2
-              MO Center=  1.3D-17, -8.4D-14,  3.3D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 2.000803D+00  Symmetry=b2
+              MO Center=  2.2D-17, -1.7D-13,  3.4D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.342739  4 C  py                24      1.491709  2 O  s          
-    38     -1.491709  3 O  s                 68     -0.942906  5 C  py         
-    27      0.619534  2 O  pz                41     -0.619534  3 O  pz         
-    32      0.462543  2 O  d  2              46     -0.462543  3 O  d  2       
-    71      0.415830  5 C  d -1              57     -0.409850  4 C  d -1       
+    54      2.357584  4 C  py                24      1.503652  2 O  s          
+    38     -1.503652  3 O  s                 68     -0.951361  5 C  py         
+    27      0.621323  2 O  pz                41     -0.621323  3 O  pz         
+    32      0.462328  2 O  d  2              46     -0.462328  3 O  d  2       
+    71      0.416795  5 C  d -1              57     -0.409563  4 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.078815D+00  Symmetry=a1
-              MO Center=  7.5D-17, -1.1D-13,  1.2D+00, r^2= 2.2D+00
+ Vector   68  Occ=0.000000D+00  E= 2.079486D+00  Symmetry=a1
+              MO Center=  4.3D-17, -1.1D-13,  1.1D+00, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.391802  5 C  s                 55     -0.820573  4 C  pz         
-    74     -0.696835  5 C  d  2              24     -0.553980  2 O  s          
-    38     -0.553980  3 O  s                 62     -0.463745  5 C  s          
-    60     -0.405799  4 C  d  2              69     -0.393670  5 C  pz         
-    75     -0.366382  6 H  s                 77     -0.366382  7 H  s          
+    66      1.396116  5 C  s                 55     -0.827715  4 C  pz         
+    74     -0.694881  5 C  d  2              24     -0.556124  2 O  s          
+    38     -0.556124  3 O  s                 62     -0.464078  5 C  s          
+    60     -0.407690  4 C  d  2              69     -0.398740  5 C  pz         
+    75     -0.365470  6 H  s                 77     -0.365470  7 H  s          
 
- Vector   69  Occ=0.000000D+00  E= 2.096206D+00  Symmetry=b1
-              MO Center= -7.2D-18, -2.0D-14,  8.7D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.096708D+00  Symmetry=b1
+              MO Center=  1.4D-17, -2.2D-14,  8.7D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.701767  5 C  d  1              53     -0.601697  4 C  px         
-    28      0.418385  2 O  d -2              42     -0.418385  3 O  d -2       
-    31     -0.383061  2 O  d  1              45     -0.383061  3 O  d  1       
-    25      0.326589  2 O  px                39      0.326589  3 O  px         
-    67      0.276136  5 C  px                49     -0.243420  4 C  px         
+    73      0.701672  5 C  d  1              53     -0.602574  4 C  px         
+    28      0.419416  2 O  d -2              42     -0.419416  3 O  d -2       
+    31     -0.382291  2 O  d  1              45     -0.382291  3 O  d  1       
+    25      0.326973  2 O  px                39      0.326973  3 O  px         
+    67      0.276400  5 C  px                49     -0.243276  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.119467D+00  Symmetry=b2
-              MO Center= -3.9D-17,  3.2D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.119176D+00  Symmetry=b2
+              MO Center= -4.3D-17,  2.3D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.100097  4 C  py                24      1.564542  2 O  s          
-    38     -1.564542  3 O  s                 68     -1.343856  5 C  py         
-    71     -0.760880  5 C  d -1              75     -0.639736  6 H  s          
-    77      0.639736  7 H  s                 20     -0.503441  2 O  s          
-    34      0.503441  3 O  s                 27      0.474261  2 O  pz         
+    54      2.104938  4 C  py                24      1.567571  2 O  s          
+    38     -1.567571  3 O  s                 68     -1.349465  5 C  py         
+    71     -0.760605  5 C  d -1              75     -0.639959  6 H  s          
+    77      0.639959  7 H  s                 20     -0.503999  2 O  s          
+    34      0.503999  3 O  s                 27      0.474281  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.197450D+00  Symmetry=a1
-              MO Center=  8.0D-17, -5.4D-14,  1.4D+00, r^2= 1.9D+00
+ Vector   71  Occ=0.000000D+00  E= 2.198666D+00  Symmetry=a1
+              MO Center=  6.6D-17, -5.3D-14,  1.4D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.193392  4 C  pz                69      0.748432  5 C  pz         
-    74     -0.669822  5 C  d  2              66     -0.604962  5 C  s          
-    72     -0.565193  5 C  d  0              24      0.502220  2 O  s          
-    38      0.502220  3 O  s                 60      0.449371  4 C  d  2       
-    75     -0.367253  6 H  s                 77     -0.367253  7 H  s          
+    55      1.187587  4 C  pz                69      0.743504  5 C  pz         
+    74     -0.672095  5 C  d  2              66     -0.598112  5 C  s          
+    72     -0.565114  5 C  d  0              24      0.500894  2 O  s          
+    38      0.500894  3 O  s                 60      0.447677  4 C  d  2       
+    75     -0.369205  6 H  s                 77     -0.369205  7 H  s          
 
- Vector   72  Occ=0.000000D+00  E= 2.474326D+00  Symmetry=a1
-              MO Center=  3.4D-16, -3.8D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.474707D+00  Symmetry=a1
+              MO Center=  3.3D-16, -2.9D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.111067  5 C  s                 52     -2.478775  4 C  s          
-    55     -2.252551  4 C  pz                69     -1.456498  5 C  pz         
-    72      0.863322  5 C  d  0              60      0.611744  4 C  d  2       
-    58     -0.500615  4 C  d  0              48      0.420532  4 C  s          
-    51     -0.379606  4 C  pz                65     -0.340346  5 C  pz         
+    66      3.114787  5 C  s                 52     -2.483004  4 C  s          
+    55     -2.252473  4 C  pz                69     -1.457418  5 C  pz         
+    72      0.863165  5 C  d  0              60      0.611486  4 C  d  2       
+    58     -0.501069  4 C  d  0              48      0.421363  4 C  s          
+    51     -0.380864  4 C  pz                65     -0.341172  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.506211D+00  Symmetry=b1
-              MO Center= -2.5D-16, -3.2D-14,  5.2D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.506292D+00  Symmetry=b1
+              MO Center= -2.3D-16, -3.5D-14,  5.3D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.891789  4 C  d  1              28     -0.583950  2 O  d -2       
-    42      0.583950  3 O  d -2              73      0.455422  5 C  d  1       
-    25     -0.283315  2 O  px                39     -0.283315  3 O  px         
-    53      0.210451  4 C  px                49      0.184944  4 C  px         
-    17     -0.068862  1 Na d  1              63      0.060642  5 C  px         
+    59      0.891846  4 C  d  1              28     -0.583214  2 O  d -2       
+    42      0.583214  3 O  d -2              73      0.456561  5 C  d  1       
+    25     -0.282795  2 O  px                39     -0.282795  3 O  px         
+    53      0.209389  4 C  px                49      0.184078  4 C  px         
+    17     -0.068862  1 Na d  1              63      0.060809  5 C  px         
 
- Vector   74  Occ=0.000000D+00  E= 2.667865D+00  Symmetry=a2
-              MO Center=  1.1D-16, -5.5D-15,  3.2D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.667959D+00  Symmetry=a2
+              MO Center=  8.7D-17, -2.5D-15,  3.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.035088  4 C  d -2              28      0.548616  2 O  d -2       
-    42      0.548616  3 O  d -2              31     -0.423030  2 O  d  1       
-    45      0.423030  3 O  d  1              25      0.251538  2 O  px         
-    39     -0.251538  3 O  px                70     -0.112445  5 C  d -2       
+    56      1.034849  4 C  d -2              28      0.548608  2 O  d -2       
+    42      0.548608  3 O  d -2              31     -0.422560  2 O  d  1       
+    45      0.422560  3 O  d  1              25      0.251442  2 O  px         
+    39     -0.251442  3 O  px                70     -0.112629  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.812427D+00  Symmetry=b2
-              MO Center=  8.7D-17,  6.3D-14,  5.4D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.812203D+00  Symmetry=b2
+              MO Center= -2.7D-17,  1.6D-13,  5.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.294072  2 O  s                 38     -2.294072  3 O  s          
-    54      2.118741  4 C  py                27      0.913220  2 O  pz         
-    41     -0.913220  3 O  pz                50      0.863768  4 C  py         
-    20     -0.838311  2 O  s                 34      0.838311  3 O  s          
-    26      0.818129  2 O  py                40      0.818129  3 O  py         
+    24      2.295717  2 O  s                 38     -2.295717  3 O  s          
+    54      2.122594  4 C  py                27      0.913765  2 O  pz         
+    41     -0.913765  3 O  pz                50      0.864051  4 C  py         
+    20     -0.838451  2 O  s                 34      0.838451  3 O  s          
+    26      0.818885  2 O  py                40      0.818885  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.941398D+00  Symmetry=a1
-              MO Center= -7.9D-18, -3.9D-13,  1.7D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.941681D+00  Symmetry=a1
+              MO Center= -2.9D-17, -4.4D-13,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.598592  4 C  s                 24      2.494403  2 O  s          
-    38      2.494403  3 O  s                 55      1.714717  4 C  pz         
-    26      1.438482  2 O  py                40     -1.438482  3 O  py         
-    48     -1.378871  4 C  s                 32     -0.720747  2 O  d  2       
-    46     -0.720747  3 O  d  2              20     -0.715152  2 O  s          
+    52     -2.599475  4 C  s                 24      2.493511  2 O  s          
+    38      2.493511  3 O  s                 55      1.716683  4 C  pz         
+    26      1.438698  2 O  py                40     -1.438698  3 O  py         
+    48     -1.375634  4 C  s                 32     -0.720665  2 O  d  2       
+    46     -0.720665  3 O  d  2              20     -0.715628  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.004207D+00  Symmetry=b2
-              MO Center=  2.5D-16,  2.6D-13,  4.9D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 3.004033D+00  Symmetry=b2
+              MO Center=  6.3D-17,  2.2D-13,  4.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.879898  2 O  s                 38     -1.879898  3 O  s          
-    54      1.510465  4 C  py                57     -1.160916  4 C  d -1       
-    50      1.126412  4 C  py                26      0.914011  2 O  py         
-    40      0.914011  3 O  py                32     -0.613921  2 O  d  2       
-    46      0.613921  3 O  d  2              68     -0.575087  5 C  py         
+    24      1.876101  2 O  s                 38     -1.876101  3 O  s          
+    54      1.507964  4 C  py                57     -1.161000  4 C  d -1       
+    50      1.124811  4 C  py                26      0.912976  2 O  py         
+    40      0.912976  3 O  py                32     -0.613747  2 O  d  2       
+    46      0.613747  3 O  d  2              68     -0.574503  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.116291D+00  Symmetry=a1
-              MO Center= -3.1D-17,  4.0D-14,  3.7D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.116101D+00  Symmetry=a1
+              MO Center= -3.8D-17,  2.2D-14,  3.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.051991  4 C  s                 58     -1.001565  4 C  d  0       
-    60     -0.911761  4 C  d  2              24     -0.771035  2 O  s          
-    38     -0.771035  3 O  s                 29     -0.741574  2 O  d -1       
-    43      0.741574  3 O  d -1              27     -0.623811  2 O  pz         
-    41     -0.623811  3 O  pz                48      0.597695  4 C  s          
+    52      1.057659  4 C  s                 58     -1.000791  4 C  d  0       
+    60     -0.912468  4 C  d  2              24     -0.774281  2 O  s          
+    38     -0.774281  3 O  s                 29     -0.741783  2 O  d -1       
+    43      0.741783  3 O  d -1              27     -0.623741  2 O  pz         
+    41     -0.623741  3 O  pz                48      0.596864  4 C  s          
 
 
    alpha - beta orbital overlaps 
@@ -18603,12 +18830,12 @@ task dft optimize
 
    alpha     31     32     33     34     35     36     37     38     39     40
     beta     31     32     33     34     35     36     37     38     39     41
- overlap   0.997  0.994  0.994  1.000  1.000  1.000  1.000  1.000  1.000  0.961
+ overlap   0.997  0.994  0.994  1.000  1.000  1.000  1.000  1.000  1.000  0.962
 
 
    alpha     41     42     43     44     45     46     47     48     49     50
     beta     40     42     43     44     45     46     47     49     48     50
- overlap   0.997  0.995  1.000  0.964  0.998  1.000  0.997  0.969  1.000  0.971
+ overlap   0.996  0.995  1.000  0.965  0.998  1.000  0.997  0.968  1.000  0.971
 
 
    alpha     51     52     53     54     55     56     57     58     59     60
@@ -18633,13 +18860,13 @@ task dft optimize
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.20762408
+ x =   0.00000000 y =   0.00000000 z =  -0.20589634
 
  moments of inertia (a.u.)
  ------------------
-         726.023605584024           0.000000000000           0.000000000000
-           0.000000000000         574.842834444924           0.000000000000
-           0.000000000000           0.000000000000         151.180771139100
+         725.104854343197           0.000000000000           0.000000000000
+           0.000000000000         573.769271621070           0.000000000000
+           0.000000000000           0.000000000000         151.335582722127
 
      Multipole analysis of the density
      ---------------------------------
@@ -18649,15 +18876,30 @@ task dft optimize
      0   0 0 0     -0.000000    -21.000000    -20.000000     41.000000
 
      1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0     -0.000000      0.000000     -0.000000      0.000000
-     1   0 0 1     -2.517473     -2.118799      1.218945     -1.617619
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -2.510571     -2.147246      1.190397     -1.553721
 
-     2   2 0 0    -20.402702    -11.227001     -9.175702      0.000000
+     2   2 0 0    -20.400541    -11.225802     -9.174740      0.000000
      2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0    -26.400194    -53.139886    -51.971857     78.711549
-     2   0 1 1      0.000000     -0.000000      0.000000      0.000000
-     2   0 0 2     -4.476992   -162.273623   -148.626638    306.423269
+     2   0 2 0    -26.416075    -53.189057    -52.021021     78.794003
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -4.557267   -162.024542   -148.379736    305.847011
+
+
+------------------------------------------------------------
+EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:        2         1         0         1         1
+   data(b): 1.05e+06  5.24e+05  0.00e+00  5.24e+05
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used      31 records with       0 large values
 
 
             General Information
@@ -18671,7 +18913,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -18714,7 +18956,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -18742,26 +18984,26 @@ task dft optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 na      0.000000   0.000000  -3.788059    0.000000   0.000000  -0.000071
-   2 o       0.000000  -2.128181  -0.007745    0.000000   0.000047  -0.000285
-   3 o       0.000000   2.128181  -0.007745    0.000000  -0.000047  -0.000285
-   4 c       0.000000   0.000000   1.133276    0.000000   0.000000   0.000735
-   5 c       0.000000   0.000000   3.910961    0.000000   0.000000  -0.000774
-   6 h       0.000000  -1.767072   4.954766    0.000000  -0.000376   0.000341
-   7 h       0.000000   1.767072   4.954766    0.000000   0.000376   0.000341
+   1 na      0.000000   0.000000  -3.782320    0.000000   0.000000  -0.000022
+   2 o       0.000000  -2.129243  -0.007096    0.000000  -0.000252  -0.000347
+   3 o       0.000000   2.129243  -0.007096    0.000000   0.000252  -0.000347
+   4 c       0.000000   0.000000   1.133556    0.000000   0.000000   0.000961
+   5 c       0.000000   0.000000   3.910165    0.000000   0.000000  -0.000825
+   6 h       0.000000  -1.768505   4.951505    0.000000  -0.000403   0.000290
+   7 h       0.000000   1.768505   4.951505    0.000000   0.000403   0.000290
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.20   |       3.21   |
+                 |  CPU   |       0.02   |       1.83   |
                  ----------------------------------------
-                 |  WALL  |       0.20   |       3.21   |
+                 |  WALL  |       0.02   |       1.83   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4    -390.21381326 -3.4D-05  0.00050  0.00012  0.00460  0.01451    115.1
+@    4    -390.21386554 -2.3D-05  0.00049  0.00014  0.00355  0.00833     41.5
                                               ok                    
 
 
@@ -18773,27 +19015,27 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       2.29567   -0.00001
-    2 Stretch                  1     3                       2.29567   -0.00001
-    3 Stretch                  1     4                       2.60426    0.00009
-    4 Stretch                  2     4                       1.27784    0.00009
-    5 Stretch                  3     4                       1.27784    0.00009
-    6 Stretch                  4     5                       1.46989   -0.00009
-    7 Stretch                  5     6                       1.08605    0.00050
-    8 Stretch                  5     7                       1.08605    0.00050
-    9 Bend                     1     2     4                88.81999    0.00005
-   10 Bend                     1     3     4                88.81999    0.00005
-   11 Bend                     1     4     2                61.80207   -0.00007
-   12 Bend                     1     4     3                61.80207   -0.00007
-   13 Bend                     2     1     3                58.75590    0.00004
-   14 Bend                     2     1     4                29.37795    0.00002
-   15 Bend                     2     4     3               123.60413   -0.00014
-   16 Bend                     2     4     5               118.19793    0.00007
-   17 Bend                     3     1     4                29.37795    0.00002
-   18 Bend                     3     4     5               118.19793    0.00007
-   19 Bend                     4     5     6               120.57023    0.00004
-   20 Bend                     4     5     7               120.57023    0.00004
-   21 Bend                     6     5     7               118.85953   -0.00007
+    1 Stretch                  1     2                       2.29360    0.00002
+    2 Stretch                  1     3                       2.29360    0.00002
+    3 Stretch                  1     4                       2.60137    0.00012
+    4 Stretch                  2     4                       1.27824    0.00026
+    5 Stretch                  3     4                       1.27824    0.00026
+    6 Stretch                  4     5                       1.46932   -0.00025
+    7 Stretch                  5     6                       1.08604    0.00049
+    8 Stretch                  5     7                       1.08604    0.00049
+    9 Bend                     1     2     4                88.75512   -0.00002
+   10 Bend                     1     3     4                88.75512   -0.00002
+   11 Bend                     1     4     2                61.82169   -0.00007
+   12 Bend                     1     4     3                61.82169   -0.00007
+   13 Bend                     2     1     3                58.84638    0.00018
+   14 Bend                     2     1     4                29.42319    0.00009
+   15 Bend                     2     4     3               123.64338   -0.00014
+   16 Bend                     2     4     5               118.17831    0.00007
+   17 Bend                     3     1     4                29.42319    0.00009
+   18 Bend                     3     4     5               118.17831    0.00007
+   19 Bend                     4     5     6               120.49067    0.00002
+   20 Bend                     4     5     7               120.49067    0.00002
+   21 Bend                     6     5     7               119.01867   -0.00003
    22 Torsion                  1     2     4     3           0.00000    0.00000
    23 Torsion                  1     2     4     5         180.00000    0.00000
    24 Torsion                  1     3     4     2           0.00000    0.00000
@@ -18815,7 +19057,6 @@ task dft optimize
 
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
 
                                  NWChem DFT Module
@@ -18856,33 +19097,18 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 11.000  1.755
-    2  8.000  1.720
-    3  8.000  1.720
-    4  6.000  2.000
-    5  6.000  2.000
-    6  1.000  1.300
-    7  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -3.78668182     1.755
-     2    0.00000000   -2.12849406   -0.00690918     1.720
-     3    0.00000000    2.12849406   -0.00690918     1.720
-     4    0.00000000    0.00000000    1.13316701     2.000
-     5    0.00000000    0.00000000    3.91137613     2.000
-     6    0.00000000   -1.76674553    4.95308827     1.300
-     7    0.00000000    1.76674553    4.95308827     1.300
+     1    0.00000000    0.00000000   -3.78224158     1.755
+     2    0.00000000   -2.12904396   -0.00652716     1.720
+     3    0.00000000    2.12904396   -0.00652716     1.720
+     4    0.00000000    0.00000000    1.13319385     2.000
+     5    0.00000000    0.00000000    3.91087689     2.000
+     6    0.00000000   -1.76790125    4.95072233     1.300
+     7    0.00000000    1.76790125    4.95072233     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -18895,9 +19121,24 @@ task dft optimize
     6 (     16,     0 )       0
     7 (     16,     0 )       0
  number of -cosmo- surface points =      116
- molecular surface =    108.467 angstrom**2
- molecular volume  =     64.395 angstrom**3
+ molecular surface =    108.420 angstrom**2
+ molecular volume  =     64.367 angstrom**3
  G(cav/disp)       =      1.402 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 11.000  1.755
+    2  8.000  1.720
+    3  8.000  1.720
+    4  6.000  2.000
+    5  6.000  2.000
+    6  1.000  1.300
+    7  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -18914,7 +19155,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -18957,7 +19198,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -19009,158 +19250,170 @@ task dft optimize
     26 b1         27 a1         28 a1         29 b2         30 b1      
     31 b2      
 
-   Time after variat. SCF:    115.1
-   Time prior to 1st pass:    115.1
+   Time after variat. SCF:     41.6
+   Time prior to 1st pass:     41.6
+
+ Integral file          = ./cosmo_h2cco2na_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     15        Max. records in file   = 120111
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.205D+05 #integrals = 1.260D+06 #direct =  0.0% #cached =100.0%
+
+
+File balance: exchanges=     3  moved=     7  time=   0.0
+
 
  Grid_pts file          = ./cosmo_h2cco2na_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   = 506625431
+ Max. records in memory =     12        Max. recs in file   =    640547
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -390.1647107101 -5.59D+02  1.84D-03  2.82D-03   115.9
-                                                     1.84D-03  2.74D-03
- d= 0,ls=0.0,diis     2   -390.1676614694 -2.95D-03  4.71D-04  1.27D-03   116.7
-                                                     4.55D-04  1.21D-03
- d= 0,ls=0.0,diis     3   -390.1681163461 -4.55D-04  1.45D-04  2.52D-04   117.4
-                                                     1.40D-04  2.47D-04
- d= 0,ls=0.0,diis     4   -390.1681961053 -7.98D-05  4.91D-05  5.28D-05   118.2
-                                                     4.86D-05  5.25D-05
- d= 0,ls=0.0,diis     5   -390.1682156412 -1.95D-05  1.37D-05  2.03D-06   118.9
-                                                     1.25D-05  1.74D-06
- d= 0,ls=0.0,diis     6   -390.1682166102 -9.69D-07  2.14D-06  1.56D-08   119.6
-                                                     2.22D-06  1.70D-08
+ d= 0,ls=0.0,diis     1   -390.1648535253 -5.59D+02  1.81D-03  2.75D-03    42.2
+                                                     1.81D-03  2.68D-03
+ d= 0,ls=0.0,diis     2   -390.1677454781 -2.89D-03  4.63D-04  1.26D-03    42.4
+                                                     4.48D-04  1.20D-03
+ d= 0,ls=0.0,diis     3   -390.1681798226 -4.34D-04  1.46D-04  2.74D-04    42.6
+                                                     1.42D-04  2.69D-04
+ d= 0,ls=0.0,diis     4   -390.1682660328 -8.62D-05  4.95D-05  5.32D-05    42.8
+                                                     4.88D-05  5.27D-05
+ d= 0,ls=0.0,diis     5   -390.1682859181 -1.99D-05  1.36D-05  1.91D-06    43.0
+                                                     1.23D-05  1.63D-06
+ d= 0,ls=0.0,diis     6   -390.1682868399 -9.22D-07  2.04D-06  1.40D-08    43.2
+                                                     2.20D-06  1.61D-08
  Alternative 1
- -atmefc- energy =       0.372113967509
- -elcefc- energy =      -0.455811290296
- -efcefc- energy =       0.041848661394
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.041848661394
- -allefc- energy =      -0.083697322788     -0.083697322788
- -ecos  - energy =       0.413962628902
+ -atmefc- energy =       0.353989551397
+ -elcefc- energy =      -0.437775932973
+ -efcefc- energy =       0.041893190788
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.041893190788
+ -allefc- energy =      -0.083786381576     -0.083786381576
+ -ecos  - energy =       0.395882742185
  Alternative 2
- -atmefc- energy =       0.372113967509
- -elcefc- energy =      -0.455811290296
- -allefc- energy =      -0.083697322788
- -solnrg- energy =      -0.041848661394
- -ecos  - energy =       0.413962628902
+ -atmefc- energy =       0.353989551397
+ -elcefc- energy =      -0.437775932973
+ -allefc- energy =      -0.083786381576
+ -solnrg- energy =      -0.041893190788
+ -ecos  - energy =       0.395882742185
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.53             6527924
+           Heap Space remaining (MW):       11.97            11971524
           Stack Space remaining (MW):       13.11            13106324
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -390.2100652847 -4.18D-02  1.61D-03  2.55D-03   120.5
-                                                     1.61D-03  2.50D-03
+ d= 0,ls=0.0,diis     1   -390.2101800435 -4.19D-02  1.59D-03  2.50D-03    43.4
+                                                     1.60D-03  2.46D-03
  Alternative 1
- -atmefc- energy =       0.398905228866
- -elcefc- energy =      -0.497390255919
- -efcefc- energy =       0.049242513527
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.049242513527
- -allefc- energy =      -0.098485027053     -0.098485027053
- -ecos  - energy =       0.448147742393
- Alternative 2
- -atmefc- energy =       0.398905228866
- -elcefc- energy =      -0.497390255919
- -allefc- energy =      -0.098485027053
- -solnrg- energy =      -0.049242513527
- -ecos  - energy =       0.448147742393
- d= 0,ls=0.0,diis     2   -390.2134461737 -3.38D-03  3.79D-04  8.78D-04   121.4
-                                                     3.61D-04  8.46D-04
- Alternative 1
- -atmefc- energy =       0.386678565732
- -elcefc- energy =      -0.484035796749
- -efcefc- energy =       0.048678615508
+ -atmefc- energy =       0.376755194960
+ -elcefc- energy =      -0.475061129843
+ -efcefc- energy =       0.049152967442
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.048678615508
- -allefc- energy =      -0.097357231016     -0.097357231016
- -ecos  - energy =       0.435357181241
+ -solnrg- energy =      -0.049152967442
+ -allefc- energy =      -0.098305934883     -0.098305934883
+ -ecos  - energy =       0.425908162401
  Alternative 2
- -atmefc- energy =       0.386678565732
- -elcefc- energy =      -0.484035796749
- -allefc- energy =      -0.097357231016
- -solnrg- energy =      -0.048678615508
- -ecos  - energy =       0.435357181241
- d= 0,ls=0.0,diis     3   -390.2136836905 -2.38D-04  1.45D-04  3.39D-04   122.3
-                                                     1.41D-04  3.32D-04
+ -atmefc- energy =       0.376755194960
+ -elcefc- energy =      -0.475061129843
+ -allefc- energy =      -0.098305934883
+ -solnrg- energy =      -0.049152967442
+ -ecos  - energy =       0.425908162401
+ d= 0,ls=0.0,diis     2   -390.2134965327 -3.32D-03  3.78D-04  8.96D-04    43.7
+                                                     3.60D-04  8.65D-04
  Alternative 1
- -atmefc- energy =       0.389204488616
- -elcefc- energy =      -0.487222251774
- -efcefc- energy =       0.049008881579
+ -atmefc- energy =       0.365398896155
+ -elcefc- energy =      -0.462587144750
+ -efcefc- energy =       0.048594124297
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.049008881579
- -allefc- energy =      -0.098017763158     -0.098017763158
- -ecos  - energy =       0.438213370195
+ -solnrg- energy =      -0.048594124297
+ -allefc- energy =      -0.097188248595     -0.097188248595
+ -ecos  - energy =       0.413993020453
  Alternative 2
- -atmefc- energy =       0.389204488616
- -elcefc- energy =      -0.487222251774
- -allefc- energy =      -0.098017763158
- -solnrg- energy =      -0.049008881579
- -ecos  - energy =       0.438213370195
- d= 0,ls=0.0,diis     4   -390.2137969336 -1.13D-04  4.61D-05  4.27D-05   123.2
-                                                     4.59D-05  4.22D-05
+ -atmefc- energy =       0.365398896155
+ -elcefc- energy =      -0.462587144750
+ -allefc- energy =      -0.097188248595
+ -solnrg- energy =      -0.048594124297
+ -ecos  - energy =       0.413993020453
+ d= 0,ls=0.0,diis     3   -390.2137300809 -2.34D-04  1.46D-04  3.56D-04    43.9
+                                                     1.42D-04  3.50D-04
  Alternative 1
- -atmefc- energy =       0.389709768167
- -elcefc- energy =      -0.487876486077
- -efcefc- energy =       0.049083358955
+ -atmefc- energy =       0.367573729509
+ -elcefc- energy =      -0.465423755997
+ -efcefc- energy =       0.048925013244
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.049083358955
- -allefc- energy =      -0.098166717910     -0.098166717910
- -ecos  - energy =       0.438793127122
+ -solnrg- energy =      -0.048925013244
+ -allefc- energy =      -0.097850026487     -0.097850026487
+ -ecos  - energy =       0.416498742753
  Alternative 2
- -atmefc- energy =       0.389709768167
- -elcefc- energy =      -0.487876486077
- -allefc- energy =      -0.098166717910
- -solnrg- energy =      -0.049083358955
- -ecos  - energy =       0.438793127122
- d= 0,ls=0.0,diis     5   -390.2138140780 -1.71D-05  1.02D-05  1.19D-06   124.2
-                                                     9.00D-06  9.99D-07
+ -atmefc- energy =       0.367573729509
+ -elcefc- energy =      -0.465423755997
+ -allefc- energy =      -0.097850026487
+ -solnrg- energy =      -0.048925013244
+ -ecos  - energy =       0.416498742753
+ d= 0,ls=0.0,diis     4   -390.2138496826 -1.20D-04  4.58D-05  4.12D-05    44.2
+                                                     4.53D-05  4.05D-05
  Alternative 1
- -atmefc- energy =       0.389236683046
- -elcefc- energy =      -0.487426411064
- -efcefc- energy =       0.049094864009
+ -atmefc- energy =       0.368050133789
+ -elcefc- energy =      -0.466042876920
+ -efcefc- energy =       0.048996371565
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.049094864009
- -allefc- energy =      -0.098189728019     -0.098189728019
- -ecos  - energy =       0.438331547055
+ -solnrg- energy =      -0.048996371565
+ -allefc- energy =      -0.097992743130     -0.097992743130
+ -ecos  - energy =       0.417046505355
  Alternative 2
- -atmefc- energy =       0.389236683046
- -elcefc- energy =      -0.487426411064
- -allefc- energy =      -0.098189728019
- -solnrg- energy =      -0.049094864009
- -ecos  - energy =       0.438331547055
- d= 0,ls=0.0,diis     6   -390.2138146290 -5.51D-07  1.63D-06  2.09D-08   125.1
-                                                     1.70D-06  2.05D-08
+ -atmefc- energy =       0.368050133789
+ -elcefc- energy =      -0.466042876920
+ -allefc- energy =      -0.097992743130
+ -solnrg- energy =      -0.048996371565
+ -ecos  - energy =       0.417046505355
+ d= 0,ls=0.0,diis     5   -390.2138663564 -1.67D-05  1.02D-05  1.12D-06    44.4
+                                                     8.97D-06  9.41D-07
+ Alternative 1
+ -atmefc- energy =       0.367602825084
+ -elcefc- energy =      -0.465618805106
+ -efcefc- energy =       0.049007990011
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.049007990011
+ -allefc- energy =      -0.098015980022     -0.098015980022
+ -ecos  - energy =       0.416610815095
+ Alternative 2
+ -atmefc- energy =       0.367602825084
+ -elcefc- energy =      -0.465618805106
+ -allefc- energy =      -0.098015980022
+ -solnrg- energy =      -0.049007990011
+ -ecos  - energy =       0.416610815095
+ d= 0,ls=0.0,diis     6   -390.2138668824 -5.26D-07  1.48D-06  1.86D-08    44.7
+                                                     1.66D-06  1.98D-08
 
 
-         Total DFT energy =     -390.213814628976
-      One electron energy =     -877.651624366732
-           Coulomb energy =      361.288732499979
-    Exchange-Corr. energy =      -43.336804775311
- Nuclear repulsion energy =      169.047550466033
+         Total DFT energy =     -390.213866882431
+      One electron energy =     -877.718303157959
+           Coulomb energy =      361.328276641196
+    Exchange-Corr. energy =      -43.336790524040
+ Nuclear repulsion energy =      169.096339343276
 
-             COSMO energy =        0.438331547055
+             COSMO energy =        0.416610815095
 
- Numeric. integr. density =       41.000002805755
+ Numeric. integr. density =       40.999998546082
 
-     Total iterative time =      9.9s
+     Total iterative time =      3.1s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -390.168216610250
-                 sol phase energy =      -390.213814628976
- (electrostatic) solvation energy =         0.045598018726 (   28.61 kcal/mol)
+                 gas phase energy =      -390.168286839881
+                 sol phase energy =      -390.213866882431
+ (electrostatic) solvation energy =         0.045580042550 (   28.60 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -19176,1482 +19429,1482 @@ task dft optimize
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.844524D+01  Symmetry=a1
-              MO Center= -1.5D-23,  3.0D-22, -2.0D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.844501D+01  Symmetry=a1
+              MO Center= -1.5D-23, -1.6D-21, -2.0D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997729  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909452D+01  Symmetry=b2
-              MO Center=  4.7D-35,  1.0D-17, -3.6D-03, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909418D+01  Symmetry=b2
+              MO Center=  1.1D-17, -1.8D-10, -3.4D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703708  2 O  s                 33     -0.703708  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909445D+01  Symmetry=a1
-              MO Center= -3.7D-21,  5.3D-17, -3.6D-03, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909411D+01  Symmetry=a1
+              MO Center=  9.2D-29,  1.8D-10, -3.4D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703672  2 O  s                 33      0.703672  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027592D+01  Symmetry=a1
-              MO Center=  5.3D-20, -2.2D-17,  6.0D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027561D+01  Symmetry=a1
+              MO Center=  1.2D-20, -1.8D-17,  6.0D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995137  4 C  s                 48      0.036597  4 C  s          
+    47      0.995137  4 C  s                 48      0.036594  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.019487D+01  Symmetry=a1
-              MO Center=  8.5D-22,  3.7D-19,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.019453D+01  Symmetry=a1
+              MO Center=  8.8D-21,  2.9D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.994986  5 C  s                 62      0.035514  5 C  s          
+    61      0.994986  5 C  s                 62      0.035517  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.182566D+00  Symmetry=a1
-              MO Center= -1.1D-17,  3.8D-20, -2.0D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.182395D+00  Symmetry=a1
+              MO Center= -1.3D-18, -4.7D-19, -2.0D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026786  1 Na s                  1     -0.246128  1 Na s          
+     2      1.026783  1 Na s                  1     -0.246127  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.115329D+00  Symmetry=b1
-              MO Center=  1.0D-14,  3.0D-17, -2.0D+00, r^2= 2.4D-01
+ Vector    7  Occ=1.000000D+00  E=-1.115143D+00  Symmetry=b1
+              MO Center=  2.9D-14, -4.8D-18, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.996058  1 Na px         
 
- Vector    8  Occ=1.000000D+00  E=-1.115236D+00  Symmetry=a1
-              MO Center= -1.0D-14,  8.7D-16, -2.0D+00, r^2= 3.3D-01
+ Vector    8  Occ=1.000000D+00  E=-1.115118D+00  Symmetry=a1
+              MO Center= -2.9D-14,  1.7D-16, -2.0D+00, r^2= 3.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.983935  1 Na pz                24      0.040749  2 O  s          
-    38      0.040749  3 O  s                 20      0.035890  2 O  s          
-    34      0.035890  3 O  s                 48      0.028645  4 C  s          
+     5      0.983888  1 Na pz                24      0.040822  2 O  s          
+    38      0.040822  3 O  s                 20      0.035921  2 O  s          
+    34      0.035921  3 O  s                 48      0.028661  4 C  s          
 
- Vector    9  Occ=1.000000D+00  E=-1.114392D+00  Symmetry=b2
-              MO Center= -7.5D-18, -7.6D-16, -2.0D+00, r^2= 2.4D-01
+ Vector    9  Occ=1.000000D+00  E=-1.114197D+00  Symmetry=b2
+              MO Center=  2.8D-18, -2.3D-17, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.995067  1 Na py         
+     4      0.995054  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.024482D+00  Symmetry=a1
-              MO Center= -2.9D-17, -1.9D-16,  1.5D-01, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.023959D+00  Symmetry=a1
+              MO Center= -2.2D-16,  7.4D-15,  1.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.280447  2 O  s                 34      0.280447  3 O  s          
-    24      0.273239  2 O  s                 38      0.273239  3 O  s          
-    48      0.255916  4 C  s                  5     -0.152313  1 Na pz         
-    47     -0.133430  4 C  s                 19     -0.129622  2 O  s          
-    33     -0.129622  3 O  s                 22      0.098759  2 O  py         
+    20      0.280461  2 O  s                 34      0.280461  3 O  s          
+    24      0.273525  2 O  s                 38      0.273525  3 O  s          
+    48      0.255971  4 C  s                  5     -0.152534  1 Na pz         
+    47     -0.133370  4 C  s                 19     -0.129645  2 O  s          
+    33     -0.129645  3 O  s                 22      0.098716  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.335248D-01  Symmetry=b2
-              MO Center=  9.1D-16, -9.9D-16,  1.5D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.331199D-01  Symmetry=b2
+              MO Center= -1.1D-31, -7.6D-15,  1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.336887  2 O  s                 38     -0.336887  3 O  s          
-    20      0.331711  2 O  s                 34     -0.331711  3 O  s          
-    50     -0.255986  4 C  py                19     -0.151884  2 O  s          
-    33      0.151884  3 O  s                 22      0.076176  2 O  py         
-    36      0.076176  3 O  py                23      0.050963  2 O  pz         
+    24      0.337029  2 O  s                 38     -0.337029  3 O  s          
+    20      0.331727  2 O  s                 34     -0.331727  3 O  s          
+    50     -0.255883  4 C  py                19     -0.151896  2 O  s          
+    33      0.151896  3 O  s                 22      0.076150  2 O  py         
+    36      0.076150  3 O  py                23      0.050837  2 O  pz         
 
- Vector   12  Occ=1.000000D+00  E=-7.155562D-01  Symmetry=a1
-              MO Center=  4.1D-17,  2.3D-15,  1.7D+00, r^2= 1.3D+00
+ Vector   12  Occ=1.000000D+00  E=-7.152330D-01  Symmetry=a1
+              MO Center= -3.1D-16,  2.4D-15,  1.7D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.376864  5 C  s                 66      0.374273  5 C  s          
-    51      0.212596  4 C  pz                61     -0.191803  5 C  s          
-    48      0.121344  4 C  s                 75      0.120613  6 H  s          
-    77      0.120613  7 H  s                 24     -0.114349  2 O  s          
-    38     -0.114349  3 O  s                 20     -0.096248  2 O  s          
+    62      0.376966  5 C  s                 66      0.374199  5 C  s          
+    51      0.212523  4 C  pz                61     -0.191820  5 C  s          
+    48      0.121391  4 C  s                 75      0.120675  6 H  s          
+    77      0.120675  7 H  s                 24     -0.114268  2 O  s          
+    38     -0.114268  3 O  s                 20     -0.096241  2 O  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.113626D-01  Symmetry=a1
-              MO Center=  6.9D-17,  4.9D-15,  1.2D+00, r^2= 2.7D+00
+ Vector   13  Occ=1.000000D+00  E=-5.110786D-01  Symmetry=a1
+              MO Center= -7.7D-17,  4.8D-15,  1.2D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65      0.312179  5 C  pz                48     -0.270035  4 C  s          
-    52     -0.239820  4 C  s                 24      0.219856  2 O  s          
-    38      0.219856  3 O  s                 20      0.143366  2 O  s          
-    34      0.143366  3 O  s                 66      0.135979  5 C  s          
-    22     -0.133424  2 O  py                36      0.133424  3 O  py         
+    65      0.311954  5 C  pz                48     -0.270343  4 C  s          
+    52     -0.238174  4 C  s                 24      0.219851  2 O  s          
+    38      0.219851  3 O  s                 20      0.143388  2 O  s          
+    34      0.143388  3 O  s                 66      0.134776  5 C  s          
+    22     -0.133722  2 O  py                36      0.133722  3 O  py         
 
- Vector   14  Occ=1.000000D+00  E=-4.449637D-01  Symmetry=b2
-              MO Center= -2.3D-16,  8.2D-15,  1.5D+00, r^2= 2.7D+00
+ Vector   14  Occ=1.000000D+00  E=-4.447839D-01  Symmetry=b2
+              MO Center= -7.6D-17, -6.8D-14,  1.5D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.378123  5 C  py                50      0.212639  4 C  py         
-    75     -0.182931  6 H  s                 77      0.182931  7 H  s          
-    68      0.173996  5 C  py                23     -0.163396  2 O  pz         
-    37      0.163396  3 O  pz                24      0.161536  2 O  s          
-    38     -0.161536  3 O  s                 22     -0.120220  2 O  py         
+    64      0.378227  5 C  py                50      0.212542  4 C  py         
+    75     -0.183074  6 H  s                 77      0.183074  7 H  s          
+    68      0.173595  5 C  py                23     -0.163304  2 O  pz         
+    37      0.163304  3 O  pz                24      0.160973  2 O  s          
+    38     -0.160973  3 O  s                 22     -0.120200  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.349975D-01  Symmetry=a1
-              MO Center=  6.0D-16, -1.6D-14,  5.3D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.346439D-01  Symmetry=a1
+              MO Center= -3.8D-16,  7.3D-14,  5.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.342122  4 C  pz                22     -0.304090  2 O  py         
-    36      0.304090  3 O  py                65     -0.234904  5 C  pz         
-    24      0.205090  2 O  s                 38      0.205090  3 O  s          
-    26     -0.177060  2 O  py                40      0.177060  3 O  py         
-    69     -0.127897  5 C  pz                20      0.112980  2 O  s          
+    51      0.342384  4 C  pz                22     -0.303922  2 O  py         
+    36      0.303922  3 O  py                65     -0.235286  5 C  pz         
+    24      0.204674  2 O  s                 38      0.204674  3 O  s          
+    26     -0.177102  2 O  py                40      0.177102  3 O  py         
+    69     -0.128608  5 C  pz                20      0.112758  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-4.062007D-01  Symmetry=b1
-              MO Center= -1.1D-15, -3.6D-15,  4.2D-01, r^2= 1.7D+00
+ Vector   16  Occ=1.000000D+00  E=-4.055775D-01  Symmetry=b1
+              MO Center=  5.1D-16,  4.4D-15,  4.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.365557  4 C  px                21      0.303011  2 O  px         
-    35      0.303011  3 O  px                53      0.189322  4 C  px         
-    25      0.186859  2 O  px                39      0.186859  3 O  px         
-    63      0.172783  5 C  px                67      0.104977  5 C  px         
+    49      0.365515  4 C  px                21      0.303223  2 O  px         
+    35      0.303223  3 O  px                25      0.187389  2 O  px         
+    39      0.187389  3 O  px                53      0.188058  4 C  px         
+    63      0.172926  5 C  px                67      0.105276  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.881709D-01  Symmetry=b2
-              MO Center=  2.1D-16, -3.3D-16,  8.0D-01, r^2= 3.1D+00
+ Vector   17  Occ=1.000000D+00  E=-3.879663D-01  Symmetry=b2
+              MO Center= -2.7D-16, -1.1D-14,  8.0D-01, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.299501  4 C  py                64     -0.267150  5 C  py         
-    22     -0.255474  2 O  py                36     -0.255474  3 O  py         
-    23     -0.194248  2 O  pz                37      0.194248  3 O  pz         
-    26     -0.153637  2 O  py                40     -0.153637  3 O  py         
-    75      0.154218  6 H  s                 77     -0.154218  7 H  s          
+    50      0.299501  4 C  py                64     -0.267053  5 C  py         
+    22     -0.255486  2 O  py                36     -0.255486  3 O  py         
+    23     -0.194276  2 O  pz                37      0.194276  3 O  pz         
+    26     -0.153720  2 O  py                40     -0.153720  3 O  py         
+    75      0.154239  6 H  s                 77     -0.154239  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.653639D-01  Symmetry=a1
-              MO Center=  1.2D-17,  3.3D-14,  2.2D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.650188D-01  Symmetry=a1
+              MO Center= -2.5D-17,  1.8D-14,  2.2D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.403525  2 O  pz                37      0.403525  3 O  pz         
-    27      0.281393  2 O  pz                41      0.281393  3 O  pz         
-    65      0.239796  5 C  pz                66     -0.232525  5 C  s          
-     6     -0.181936  1 Na s                 51     -0.128625  4 C  pz         
-    69      0.109811  5 C  pz                76      0.100972  6 H  s          
+    23      0.403501  2 O  pz                37      0.403501  3 O  pz         
+    27      0.281415  2 O  pz                41      0.281415  3 O  pz         
+    65      0.239638  5 C  pz                66     -0.232676  5 C  s          
+     6     -0.182335  1 Na s                 51     -0.128573  4 C  pz         
+    69      0.110399  5 C  pz                76      0.100873  6 H  s          
 
- Vector   19  Occ=1.000000D+00  E=-2.626723D-01  Symmetry=a2
-              MO Center=  1.7D-15, -1.6D-15,  8.1D-03, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.623795D-01  Symmetry=a2
+              MO Center=  7.9D-17,  3.7D-15,  8.2D-03, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.456726  2 O  px                35     -0.456726  3 O  px         
-    25      0.356751  2 O  px                39     -0.356751  3 O  px         
-    56     -0.040988  4 C  d -2       
+    21      0.456674  2 O  px                35     -0.456674  3 O  px         
+    25      0.356784  2 O  px                39     -0.356784  3 O  px         
+    56     -0.040947  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.418304D-01  Symmetry=b2
-              MO Center= -3.5D-15, -3.1D-14,  9.1D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.415292D-01  Symmetry=b2
+              MO Center=  1.7D-16, -2.0D-14,  9.0D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.336433  2 O  pz                37      0.336433  3 O  pz         
-    22      0.320949  2 O  py                36      0.320949  3 O  py         
-    26      0.258999  2 O  py                40      0.258999  3 O  py         
-    27     -0.228303  2 O  pz                41      0.228303  3 O  pz         
-    54      0.149280  4 C  py                64     -0.074445  5 C  py         
+    23     -0.336490  2 O  pz                37      0.336490  3 O  pz         
+    22      0.320875  2 O  py                36      0.320875  3 O  py         
+    26      0.258905  2 O  py                40      0.258905  3 O  py         
+    27     -0.228355  2 O  pz                41      0.228355  3 O  pz         
+    54      0.148999  4 C  py                64     -0.074331  5 C  py         
 
- Vector   21  Occ=1.000000D+00  E=-2.316461D-01  Symmetry=b1
-              MO Center= -1.8D-16,  3.8D-15,  1.7D+00, r^2= 1.9D+00
+ Vector   21  Occ=1.000000D+00  E=-2.313013D-01  Symmetry=b1
+              MO Center=  1.4D-16, -9.6D-15,  1.7D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.549997  5 C  px                67      0.470312  5 C  px         
-    21     -0.207779  2 O  px                35     -0.207779  3 O  px         
-    25     -0.155616  2 O  px                39     -0.155616  3 O  px         
-     7     -0.043864  1 Na px                59     -0.031716  4 C  d  1       
-    49      0.030043  4 C  px         
+    63      0.550090  5 C  px                67      0.470456  5 C  px         
+    21     -0.207692  2 O  px                35     -0.207692  3 O  px         
+    25     -0.155464  2 O  px                39     -0.155464  3 O  px         
+     7     -0.043862  1 Na px                59     -0.031684  4 C  d  1       
+    49      0.030267  4 C  px         
 
- Vector   22  Occ=0.000000D+00  E=-4.128320D-03  Symmetry=a1
-              MO Center= -2.7D-17,  1.5D-16, -2.3D+00, r^2= 9.1D+00
+ Vector   22  Occ=0.000000D+00  E=-4.137594D-03  Symmetry=a1
+              MO Center=  1.8D-16, -9.7D-16, -2.3D+00, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.145209  1 Na s                  2     -0.200045  1 Na s          
-    66     -0.190311  5 C  s                 24     -0.132792  2 O  s          
-    38     -0.132792  3 O  s                  9     -0.111468  1 Na pz         
-     6     -0.095540  1 Na s                 23      0.067402  2 O  pz         
-    37      0.067402  3 O  pz                20     -0.059886  2 O  s          
+    10      1.141333  1 Na s                  2     -0.199679  1 Na s          
+    66     -0.189362  5 C  s                 24     -0.130559  2 O  s          
+    38     -0.130559  3 O  s                  9     -0.111018  1 Na pz         
+     6     -0.092451  1 Na s                 23      0.067562  2 O  pz         
+    37      0.067562  3 O  pz                20     -0.059449  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.846507D-02  Symmetry=b1
-              MO Center=  9.1D-16,  9.6D-16, -2.0D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.857916D-02  Symmetry=b1
+              MO Center=  7.1D-15,  6.5D-16, -2.0D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.022648  1 Na px                49     -0.150312  4 C  px         
-    53     -0.148767  4 C  px                 3     -0.058940  1 Na px         
-    67      0.051662  5 C  px                 7     -0.030104  1 Na px         
+    11      1.022675  1 Na px                49     -0.150117  4 C  px         
+    53     -0.149511  4 C  px                 3     -0.058926  1 Na px         
+    67      0.051850  5 C  px                 7     -0.030102  1 Na px         
 
- Vector   24  Occ=0.000000D+00  E= 2.920552D-02  Symmetry=b2
-              MO Center=  2.1D-16, -2.6D-14, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.916860D-02  Symmetry=b2
+              MO Center= -3.5D-16, -5.8D-15, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.086326  1 Na py                24      0.112847  2 O  s          
-    38     -0.112847  3 O  s                  8     -0.090045  1 Na py         
-    50      0.052674  4 C  py                26     -0.049953  2 O  py         
-    40     -0.049953  3 O  py                 4     -0.049112  1 Na py         
-    20      0.047871  2 O  s                 34     -0.047871  3 O  s          
+    12      1.086426  1 Na py                24      0.112670  2 O  s          
+    38     -0.112670  3 O  s                  8     -0.090098  1 Na py         
+    50      0.052804  4 C  py                26     -0.050043  2 O  py         
+    40     -0.050043  3 O  py                 4     -0.049083  1 Na py         
+    20      0.047935  2 O  s                 34     -0.047935  3 O  s          
 
- Vector   25  Occ=0.000000D+00  E= 3.508334D-02  Symmetry=a1
-              MO Center=  1.1D-15,  2.0D-14, -1.7D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.527297D-02  Symmetry=a1
+              MO Center= -4.9D-15,  2.8D-15, -1.7D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.224254  1 Na pz                10      0.444833  1 Na s          
-     6     -0.356411  1 Na s                 66     -0.248261  5 C  s          
-     9     -0.231109  1 Na pz                24     -0.178706  2 O  s          
-    38     -0.178706  3 O  s                 55     -0.113459  4 C  pz         
-    52     -0.094973  4 C  s                 76      0.094312  6 H  s          
+    13      1.224489  1 Na pz                10      0.453736  1 Na s          
+     6     -0.355671  1 Na s                 66     -0.249718  5 C  s          
+     9     -0.230881  1 Na pz                24     -0.178396  2 O  s          
+    38     -0.178396  3 O  s                 55     -0.111782  4 C  pz         
+    52     -0.097585  4 C  s                 76      0.093974  6 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 8.252847D-02  Symmetry=b1
-              MO Center=  1.2D-16,  6.2D-16,  5.3D-01, r^2= 2.6D+00
+ Vector   26  Occ=0.000000D+00  E= 8.305377D-02  Symmetry=b1
+              MO Center= -2.0D-16, -8.5D-17,  5.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.636266  4 C  px                49      0.575075  4 C  px         
-    67     -0.354766  5 C  px                25     -0.342765  2 O  px         
-    39     -0.342765  3 O  px                21     -0.299136  2 O  px         
-    35     -0.299136  3 O  px                11      0.247247  1 Na px         
-    63     -0.230273  5 C  px                 7     -0.151758  1 Na px         
+    53      0.635321  4 C  px                49      0.575995  4 C  px         
+    67     -0.354804  5 C  px                25     -0.342364  2 O  px         
+    39     -0.342364  3 O  px                21     -0.298818  2 O  px         
+    35     -0.298818  3 O  px                11      0.247742  1 Na px         
+    63     -0.229749  5 C  px                 7     -0.152182  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.325570D-01  Symmetry=a1
-              MO Center= -2.2D-15, -2.5D-15, -3.0D+00, r^2= 9.6D+00
+ Vector   27  Occ=0.000000D+00  E= 1.324761D-01  Symmetry=a1
+              MO Center= -2.4D-16,  4.2D-15, -3.0D+00, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.983632  1 Na s                 10     -1.705876  1 Na s          
-     9     -0.415019  1 Na pz                13      0.367621  1 Na pz         
-    66      0.134942  5 C  s                 76     -0.098407  6 H  s          
-    78     -0.098407  7 H  s                 69      0.076438  5 C  pz         
-    23      0.075406  2 O  pz                37      0.075406  3 O  pz         
+     6      1.981206  1 Na s                 10     -1.705752  1 Na s          
+     9     -0.421195  1 Na pz                13      0.369238  1 Na pz         
+    66      0.131620  5 C  s                 76     -0.094820  6 H  s          
+    78     -0.094820  7 H  s                  5      0.075282  1 Na pz         
+    23      0.074880  2 O  pz                37      0.074880  3 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.500012D-01  Symmetry=a1
-              MO Center= -3.6D-16, -2.8D-14,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.502473D-01  Symmetry=a1
+              MO Center= -2.1D-17,  1.4D-17,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.821774  5 C  s                 76     -1.409022  6 H  s          
-    78     -1.409022  7 H  s                 69      0.694709  5 C  pz         
-    10      0.385323  1 Na s                 13      0.251970  1 Na pz         
-    65      0.244836  5 C  pz                 6     -0.238172  1 Na s          
-    62      0.175558  5 C  s                 61     -0.121161  5 C  s          
+    66      1.824416  5 C  s                 76     -1.408023  6 H  s          
+    78     -1.408023  7 H  s                 69      0.689962  5 C  pz         
+    10      0.380528  1 Na s                 13      0.252450  1 Na pz         
+    65      0.245456  5 C  pz                 6     -0.231615  1 Na s          
+    62      0.175313  5 C  s                 61     -0.121224  5 C  s          
 
- Vector   29  Occ=0.000000D+00  E= 1.678946D-01  Symmetry=b2
-              MO Center=  6.0D-17,  2.2D-14,  9.2D-01, r^2= 9.6D+00
+ Vector   29  Occ=0.000000D+00  E= 1.680522D-01  Symmetry=b2
+              MO Center= -4.8D-17,  3.5D-15,  9.2D-01, r^2= 9.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.265209  6 H  s                 78     -1.265209  7 H  s          
-    68      1.150809  5 C  py                 8      0.856511  1 Na py         
-    12     -0.488082  1 Na py                64      0.331770  5 C  py         
-    54     -0.150615  4 C  py                 4     -0.135215  1 Na py         
-    50      0.105580  4 C  py                24      0.066863  2 O  s          
+    76      1.265980  6 H  s                 78     -1.265980  7 H  s          
+    68      1.152308  5 C  py                 8      0.857321  1 Na py         
+    12     -0.488246  1 Na py                64      0.331594  5 C  py         
+    54     -0.151954  4 C  py                 4     -0.135270  1 Na py         
+    50      0.105700  4 C  py                24      0.066661  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.769893D-01  Symmetry=b1
-              MO Center=  1.6D-15,  1.1D-16, -2.0D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.771569D-01  Symmetry=b1
+              MO Center= -2.2D-15, -5.7D-18, -2.0D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.380511  1 Na px                11     -0.862195  1 Na px         
-     3     -0.222565  1 Na px                25     -0.092644  2 O  px         
-    39     -0.092644  3 O  px                21     -0.089635  2 O  px         
-    35     -0.089635  3 O  px                53      0.060644  4 C  px         
-    63      0.040743  5 C  px                49      0.027653  4 C  px         
+     7      1.380550  1 Na px                11     -0.862099  1 Na px         
+     3     -0.222568  1 Na px                25     -0.092642  2 O  px         
+    39     -0.092642  3 O  px                21     -0.089655  2 O  px         
+    35     -0.089655  3 O  px                53      0.060295  4 C  px         
+    63      0.040621  5 C  px                49      0.027924  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 1.992667D-01  Symmetry=b2
-              MO Center= -2.0D-17,  1.2D-14, -4.7D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 1.994601D-01  Symmetry=b2
+              MO Center= -4.3D-16,  3.1D-15, -4.7D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.160899  1 Na py                76     -1.032573  6 H  s          
-    78      1.032573  7 H  s                 68     -0.914263  5 C  py         
-    12     -0.696811  1 Na py                64     -0.275255  5 C  py         
-     4     -0.175685  1 Na py                54      0.169163  4 C  py         
-    24      0.161606  2 O  s                 38     -0.161606  3 O  s          
+     8      1.160675  1 Na py                76     -1.034728  6 H  s          
+    78      1.034728  7 H  s                 68     -0.916977  5 C  py         
+    12     -0.696762  1 Na py                64     -0.275508  5 C  py         
+     4     -0.175573  1 Na py                54      0.171550  4 C  py         
+    24      0.163284  2 O  s                 38     -0.163284  3 O  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.323618D-01  Symmetry=a1
-              MO Center= -2.7D-16, -7.3D-15, -1.0D+00, r^2= 8.1D+00
+ Vector   32  Occ=0.000000D+00  E= 2.324357D-01  Symmetry=a1
+              MO Center= -2.8D-16, -1.1D-14, -1.0D+00, r^2= 8.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.480508  1 Na pz                52      1.285464  4 C  s          
-    66     -1.194305  5 C  s                 69      0.897432  5 C  pz         
-     6      0.872200  1 Na s                 55      0.851332  4 C  pz         
-    13     -0.731680  1 Na pz                10     -0.495065  1 Na s          
-    24     -0.334685  2 O  s                 38     -0.334685  3 O  s          
+     9      1.482047  1 Na pz                52      1.276091  4 C  s          
+    66     -1.195064  5 C  s                 69      0.895641  5 C  pz         
+     6      0.882825  1 Na s                 55      0.854658  4 C  pz         
+    13     -0.732105  1 Na pz                10     -0.501499  1 Na s          
+    24     -0.332320  2 O  s                 38     -0.332320  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.798022D-01  Symmetry=a1
-              MO Center= -3.9D-16,  1.2D-15,  9.4D-01, r^2= 5.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.799994D-01  Symmetry=a1
+              MO Center= -2.2D-16,  7.7D-16,  9.5D-01, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.909244  4 C  s                 69      1.917493  5 C  pz         
-    66     -1.514916  5 C  s                 55      1.137196  4 C  pz         
-     9     -0.664035  1 Na pz                 6     -0.385654  1 Na s          
-    76     -0.363578  6 H  s                 78     -0.363578  7 H  s          
-    27     -0.356046  2 O  pz                41     -0.356046  3 O  pz         
+    52      2.909880  4 C  s                 69      1.924805  5 C  pz         
+    66     -1.521361  5 C  s                 55      1.146270  4 C  pz         
+     9     -0.657837  1 Na pz                 6     -0.385217  1 Na s          
+    76     -0.363524  6 H  s                 78     -0.363524  7 H  s          
+    27     -0.355360  2 O  pz                41     -0.355360  3 O  pz         
 
- Vector   34  Occ=0.000000D+00  E= 3.711195D-01  Symmetry=a1
-              MO Center= -1.3D-15, -1.1D-13, -5.0D-02, r^2= 3.7D+00
+ Vector   34  Occ=0.000000D+00  E= 3.714405D-01  Symmetry=a1
+              MO Center= -2.9D-16, -8.7D-14, -4.9D-02, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.944349  4 C  pz                52     -1.429639  4 C  s          
-    24      1.037042  2 O  s                 38      1.037042  3 O  s          
-    66     -1.034342  5 C  s                 69      1.000659  5 C  pz         
-    26      0.765409  2 O  py                40     -0.765409  3 O  py         
-    51      0.417034  4 C  pz                10      0.304720  1 Na s          
+    55      1.938032  4 C  pz                52     -1.430152  4 C  s          
+    24      1.035119  2 O  s                 38      1.035119  3 O  s          
+    66     -1.028714  5 C  s                 69      0.995976  5 C  pz         
+    26      0.764783  2 O  py                40     -0.764783  3 O  py         
+    51      0.416426  4 C  pz                10      0.302906  1 Na s          
 
- Vector   35  Occ=0.000000D+00  E= 3.822831D-01  Symmetry=b2
-              MO Center=  1.6D-16,  1.2D-13,  6.1D-01, r^2= 4.7D+00
+ Vector   35  Occ=0.000000D+00  E= 3.828925D-01  Symmetry=b2
+              MO Center= -2.7D-16,  1.0D-13,  6.0D-01, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.587651  4 C  py                24      1.555218  2 O  s          
-    38     -1.555218  3 O  s                 68     -0.987250  5 C  py         
-    76     -0.774307  6 H  s                 78      0.774307  7 H  s          
-    26      0.495272  2 O  py                40      0.495272  3 O  py         
-    27      0.466524  2 O  pz                41     -0.466524  3 O  pz         
+    54      2.585496  4 C  py                24      1.554819  2 O  s          
+    38     -1.554819  3 O  s                 68     -0.987720  5 C  py         
+    76     -0.773153  6 H  s                 78      0.773153  7 H  s          
+    26      0.496012  2 O  py                40      0.496012  3 O  py         
+    27      0.465626  2 O  pz                41     -0.465626  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.131795D-01  Symmetry=a2
-              MO Center= -9.9D-16,  1.0D-15, -2.0D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.133081D-01  Symmetry=a2
+              MO Center=  8.7D-16,  1.2D-15, -2.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.996731  1 Na d -2              21      0.094233  2 O  px         
-    35     -0.094233  3 O  px         
+    14      0.996762  1 Na d -2              21      0.094476  2 O  px         
+    35     -0.094476  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.166529D-01  Symmetry=b1
-              MO Center=  1.1D-15,  2.5D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.168113D-01  Symmetry=b1
+              MO Center=  5.7D-15,  2.8D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.960989  1 Na d  1              53     -0.252168  4 C  px         
-    49      0.221403  4 C  px                21      0.137491  2 O  px         
-    35      0.137491  3 O  px                25      0.095616  2 O  px         
-    39      0.095616  3 O  px                67      0.074243  5 C  px         
-    63     -0.034455  5 C  px                31     -0.029266  2 O  d  1       
+    17      0.961746  1 Na d  1              53     -0.249433  4 C  px         
+    49      0.219812  4 C  px                21      0.137641  2 O  px         
+    35      0.137641  3 O  px                25      0.095733  2 O  px         
+    39      0.095733  3 O  px                67      0.074132  5 C  px         
+    63     -0.035214  5 C  px                31     -0.029238  2 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.198496D-01  Symmetry=a1
-              MO Center= -1.0D-16, -5.8D-15, -1.6D+00, r^2= 4.1D+00
+ Vector   38  Occ=0.000000D+00  E= 4.200760D-01  Symmetry=a1
+              MO Center= -4.6D-15, -9.1D-15, -1.6D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.922657  1 Na d  2              55      0.728867  4 C  pz         
-    69      0.680241  5 C  pz                66     -0.536182  5 C  s          
-    24      0.327259  2 O  s                 38      0.327259  3 O  s          
-    51      0.254837  4 C  pz                26      0.246039  2 O  py         
-    40     -0.246039  3 O  py                16      0.241776  1 Na d  0       
+    18      0.922800  1 Na d  2              55      0.728475  4 C  pz         
+    69      0.679505  5 C  pz                66     -0.535075  5 C  s          
+    24      0.326961  2 O  s                 38      0.326961  3 O  s          
+    51      0.254171  4 C  pz                26      0.245976  2 O  py         
+    40     -0.245976  3 O  py                16      0.241671  1 Na d  0       
 
- Vector   39  Occ=0.000000D+00  E= 5.367223D-01  Symmetry=b2
-              MO Center=  6.9D-17, -1.9D-14, -1.5D+00, r^2= 4.3D+00
+ Vector   39  Occ=0.000000D+00  E= 5.370377D-01  Symmetry=b2
+              MO Center= -5.6D-17, -2.1D-14, -1.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.154523  1 Na d -1              54     -1.021339  4 C  py         
-     8      0.404173  1 Na py                27     -0.403268  2 O  pz         
-    41      0.403268  3 O  pz                24     -0.271786  2 O  s          
-    38      0.271786  3 O  s                 23     -0.245863  2 O  pz         
-    37      0.245863  3 O  pz                76      0.227297  6 H  s          
+    15      1.155411  1 Na d -1              54     -1.024837  4 C  py         
+     8      0.406380  1 Na py                27     -0.405184  2 O  pz         
+    41      0.405184  3 O  pz                24     -0.272457  2 O  s          
+    38      0.272457  3 O  s                 23     -0.246387  2 O  pz         
+    37      0.246387  3 O  pz                76      0.229034  6 H  s          
 
- Vector   40  Occ=0.000000D+00  E= 5.379008D-01  Symmetry=b1
-              MO Center= -6.9D-17, -1.9D-16,  1.9D+00, r^2= 2.5D+00
+ Vector   40  Occ=0.000000D+00  E= 5.384859D-01  Symmetry=b1
+              MO Center=  1.1D-16,  3.3D-17,  1.9D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67     -1.010977  5 C  px                63      0.979436  5 C  px         
-    49      0.367248  4 C  px                53     -0.251947  4 C  px         
-    11      0.148736  1 Na px                17     -0.092414  1 Na d  1       
-     7     -0.061958  1 Na px                21      0.048204  2 O  px         
-    35      0.048204  3 O  px                73      0.027829  5 C  d  1       
+    67     -1.015010  5 C  px                63      0.981171  5 C  px         
+    49      0.362902  4 C  px                53     -0.244722  4 C  px         
+    11      0.148279  1 Na px                17     -0.089757  1 Na d  1       
+     7     -0.062330  1 Na px                21      0.048544  2 O  px         
+    35      0.048544  3 O  px                73      0.027865  5 C  d  1       
 
- Vector   41  Occ=0.000000D+00  E= 5.609355D-01  Symmetry=a1
-              MO Center= -4.3D-17,  3.0D-14, -1.0D+00, r^2= 4.6D+00
+ Vector   41  Occ=0.000000D+00  E= 5.611752D-01  Symmetry=a1
+              MO Center= -9.7D-17,  3.1D-14, -1.0D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.087473  1 Na d  0               9      0.942704  1 Na pz         
-    69      0.810944  5 C  pz                 6      0.714540  1 Na s          
-    55      0.560775  4 C  pz                48     -0.407069  4 C  s          
-    18     -0.361009  1 Na d  2              52      0.296019  4 C  s          
-    27      0.289946  2 O  pz                41      0.289946  3 O  pz         
+    16      1.087081  1 Na d  0               9      0.949938  1 Na pz         
+    69      0.825981  5 C  pz                 6      0.720881  1 Na s          
+    55      0.572948  4 C  pz                48     -0.407256  4 C  s          
+    18     -0.361258  1 Na d  2              52      0.303419  4 C  s          
+    66     -0.293567  5 C  s                 27      0.289619  2 O  pz         
 
- Vector   42  Occ=0.000000D+00  E= 5.840548D-01  Symmetry=a1
-              MO Center= -1.8D-16,  6.1D-15,  1.7D+00, r^2= 2.8D+00
+ Vector   42  Occ=0.000000D+00  E= 5.841135D-01  Symmetry=a1
+              MO Center= -2.8D-16,  6.3D-15,  1.7D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.449463  5 C  pz                52      1.085214  4 C  s          
-    65     -0.822226  5 C  pz                51     -0.593971  4 C  pz         
-    55      0.596058  4 C  pz                75     -0.302044  6 H  s          
-    77     -0.302044  7 H  s                 16     -0.222602  1 Na d  0       
-    66     -0.206875  5 C  s                 76     -0.140129  6 H  s          
+    69      1.431689  5 C  pz                52      1.075224  4 C  s          
+    65     -0.818991  5 C  pz                51     -0.597316  4 C  pz         
+    55      0.583450  4 C  pz                75     -0.301528  6 H  s          
+    77     -0.301528  7 H  s                 16     -0.236876  1 Na d  0       
+    66     -0.194015  5 C  s                 76     -0.137498  6 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.423017D-01  Symmetry=b2
-              MO Center=  2.4D-16,  1.7D-14,  6.2D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.428131D-01  Symmetry=b2
+              MO Center= -5.8D-17, -5.9D-15,  6.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.190439  4 C  py                50     -1.048039  4 C  py         
-    24      0.431120  2 O  s                 38     -0.431120  3 O  s          
-    22     -0.252372  2 O  py                36     -0.252372  3 O  py         
-    68      0.251387  5 C  py                76      0.217678  6 H  s          
-    78     -0.217678  7 H  s                 57     -0.132047  4 C  d -1       
+    54      1.198680  4 C  py                50     -1.047756  4 C  py         
+    24      0.434806  2 O  s                 38     -0.434806  3 O  s          
+    22     -0.252243  2 O  py                36     -0.252243  3 O  py         
+    68      0.247141  5 C  py                76      0.215547  6 H  s          
+    78     -0.215547  7 H  s                 57     -0.131828  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.629671D-01  Symmetry=b1
-              MO Center= -2.0D-16, -6.5D-16,  7.7D-01, r^2= 3.4D+00
+ Vector   44  Occ=0.000000D+00  E= 6.641314D-01  Symmetry=b1
+              MO Center= -3.4D-16, -5.4D-16,  7.7D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.647086  4 C  px                49     -0.914179  4 C  px         
-    67     -0.905521  5 C  px                63      0.385041  5 C  px         
-    17      0.372635  1 Na d  1              25     -0.205378  2 O  px         
-    39     -0.205378  3 O  px                 7     -0.167789  1 Na px         
-    28     -0.050285  2 O  d -2              42      0.050285  3 O  d -2       
+    53      1.648959  4 C  px                49     -0.915825  4 C  px         
+    67     -0.901198  5 C  px                63      0.380633  5 C  px         
+    17      0.372347  1 Na d  1              25     -0.205046  2 O  px         
+    39     -0.205046  3 O  px                 7     -0.168535  1 Na px         
+    28     -0.050335  2 O  d -2              42      0.050335  3 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 6.861671D-01  Symmetry=a1
-              MO Center=  4.1D-16, -2.4D-14,  1.3D+00, r^2= 3.2D+00
+ Vector   45  Occ=0.000000D+00  E= 6.867916D-01  Symmetry=a1
+              MO Center=  2.3D-16, -5.2D-15,  1.3D+00, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.305074  4 C  s                 66      0.989008  5 C  s          
-    48     -0.957623  4 C  s                 62     -0.919401  5 C  s          
-    75     -0.426281  6 H  s                 77     -0.426281  7 H  s          
-    65      0.318776  5 C  pz                10     -0.274553  1 Na s          
-    16     -0.263797  1 Na d  0              13     -0.254035  1 Na pz         
+    52      1.296138  4 C  s                 66      0.996708  5 C  s          
+    48     -0.955888  4 C  s                 62     -0.919837  5 C  s          
+    75     -0.426198  6 H  s                 77     -0.426198  7 H  s          
+    65      0.321302  5 C  pz                10     -0.274164  1 Na s          
+    16     -0.264760  1 Na d  0              13     -0.253516  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.309486D-01  Symmetry=b2
-              MO Center=  3.0D-18,  5.3D-15,  2.0D+00, r^2= 3.1D+00
+ Vector   46  Occ=0.000000D+00  E= 8.314534D-01  Symmetry=b2
+              MO Center=  1.1D-17,  2.6D-15,  2.0D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.599782  5 C  py                54     -2.548253  4 C  py         
-    76      1.980956  6 H  s                 78     -1.980956  7 H  s          
-    64     -1.152577  5 C  py                24     -1.130530  2 O  s          
-    38      1.130530  3 O  s                 27     -0.402610  2 O  pz         
-    41      0.402610  3 O  pz                26     -0.338036  2 O  py         
+    68      3.599196  5 C  py                54     -2.540997  4 C  py         
+    76      1.981761  6 H  s                 78     -1.981761  7 H  s          
+    64     -1.153389  5 C  py                24     -1.126751  2 O  s          
+    38      1.126751  3 O  s                 27     -0.401315  2 O  pz         
+    41      0.401315  3 O  pz                26     -0.337456  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 8.924061D-01  Symmetry=a1
-              MO Center= -1.1D-17,  8.5D-14,  6.2D-01, r^2= 4.3D+00
+ Vector   47  Occ=0.000000D+00  E= 8.935448D-01  Symmetry=a1
+              MO Center=  1.5D-16,  6.2D-15,  6.4D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.631088  4 C  s                 55     -2.053338  4 C  pz         
-    48     -1.188842  4 C  s                  9     -1.148448  1 Na pz         
-    24     -1.104848  2 O  s                 38     -1.104848  3 O  s          
-     6     -0.925457  1 Na s                 16     -0.757218  1 Na d  0       
-    66      0.698388  5 C  s                 76     -0.626145  6 H  s          
+    52      3.620050  4 C  s                 55     -2.033080  4 C  pz         
+    48     -1.188464  4 C  s                  9     -1.145972  1 Na pz         
+    24     -1.095789  2 O  s                 38     -1.095789  3 O  s          
+     6     -0.924829  1 Na s                 16     -0.753409  1 Na d  0       
+    66      0.720715  5 C  s                 76     -0.640732  6 H  s          
 
- Vector   48  Occ=0.000000D+00  E= 9.348979D-01  Symmetry=a1
-              MO Center= -1.7D-17, -6.0D-15,  1.5D+00, r^2= 4.7D+00
+ Vector   48  Occ=0.000000D+00  E= 9.351186D-01  Symmetry=a1
+              MO Center= -5.1D-18, -4.6D-13,  1.5D+00, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.021531  4 C  pz                69      1.365910  5 C  pz         
-    62     -1.160780  5 C  s                 76     -1.145889  6 H  s          
-    78     -1.145889  7 H  s                  9      0.935374  1 Na pz         
-     6      0.801413  1 Na s                 24      0.672225  2 O  s          
-    38      0.672225  3 O  s                 16      0.650163  1 Na d  0       
+    55      3.058257  4 C  pz                69      1.366018  5 C  pz         
+    62     -1.154475  5 C  s                 76     -1.136337  6 H  s          
+    78     -1.136337  7 H  s                  9      0.955046  1 Na pz         
+     6      0.819927  1 Na s                 24      0.680110  2 O  s          
+    38      0.680110  3 O  s                 16      0.661733  1 Na d  0       
 
- Vector   49  Occ=0.000000D+00  E= 9.391906D-01  Symmetry=b2
-              MO Center=  2.4D-15, -2.4D-13,  7.3D-01, r^2= 5.0D+00
+ Vector   49  Occ=0.000000D+00  E= 9.396952D-01  Symmetry=b2
+              MO Center=  6.6D-16,  2.1D-13,  7.3D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.769225  4 C  py                26      0.914515  2 O  py         
-    40      0.914515  3 O  py                24      0.805548  2 O  s          
-    38     -0.805548  3 O  s                 68     -0.683838  5 C  py         
-    75     -0.540328  6 H  s                 77      0.540328  7 H  s          
-    27      0.496530  2 O  pz                41     -0.496530  3 O  pz         
+    54      1.769007  4 C  py                26      0.916147  2 O  py         
+    40      0.916147  3 O  py                24      0.804838  2 O  s          
+    38     -0.804838  3 O  s                 68     -0.685667  5 C  py         
+    75     -0.538937  6 H  s                 77      0.538937  7 H  s          
+    27      0.497226  2 O  pz                41     -0.497226  3 O  pz         
 
- Vector   50  Occ=0.000000D+00  E= 9.565088D-01  Symmetry=a1
-              MO Center=  6.6D-17,  2.1D-13,  2.9D-02, r^2= 4.2D+00
+ Vector   50  Occ=0.000000D+00  E= 9.566202D-01  Symmetry=a1
+              MO Center=  9.9D-18,  2.8D-13,  3.8D-02, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.402198  4 C  s                 66     -2.101154  5 C  s          
-    26     -1.025760  2 O  py                40      1.025760  3 O  py         
-    55      0.851835  4 C  pz                69      0.633486  5 C  pz         
-    62      0.606097  5 C  s                 22      0.575080  2 O  py         
-    36     -0.575080  3 O  py                 6      0.440498  1 Na s          
+    52      2.426691  4 C  s                 66     -2.111640  5 C  s          
+    26     -1.030333  2 O  py                40      1.030333  3 O  py         
+    55      0.826022  4 C  pz                69      0.628342  5 C  pz         
+    62      0.617506  5 C  s                 22      0.575651  2 O  py         
+    36     -0.575651  3 O  py                 6      0.431432  1 Na s          
 
- Vector   51  Occ=0.000000D+00  E= 9.831732D-01  Symmetry=a2
-              MO Center= -3.4D-15, -1.6D-14, -1.4D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.834743D-01  Symmetry=a2
+              MO Center=  5.7D-17, -4.5D-15, -1.4D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.803272  2 O  px                39     -0.803272  3 O  px         
-    21     -0.676810  2 O  px                35      0.676810  3 O  px         
-    14      0.214594  1 Na d -2              70     -0.050707  5 C  d -2       
-    28     -0.031420  2 O  d -2              42     -0.031420  3 O  d -2       
+    25      0.803326  2 O  px                39     -0.803326  3 O  px         
+    21     -0.676816  2 O  px                35      0.676816  3 O  px         
+    14      0.215093  1 Na d -2              70     -0.050742  5 C  d -2       
+    28     -0.031467  2 O  d -2              42     -0.031467  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.081443D+00  Symmetry=b2
-              MO Center=  6.9D-16, -1.9D-14,  9.0D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.082422D+00  Symmetry=b2
+              MO Center= -6.4D-16,  1.3D-13,  9.0D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.349723  4 C  py                68     -1.722703  5 C  py         
-    24      0.901576  2 O  s                 38     -0.901576  3 O  s          
-    75     -0.611668  6 H  s                 77      0.611668  7 H  s          
-    26     -0.473412  2 O  py                40     -0.473412  3 O  py         
-    22      0.406843  2 O  py                36      0.406843  3 O  py         
+    54      2.359045  4 C  py                68     -1.731415  5 C  py         
+    24      0.905332  2 O  s                 38     -0.905332  3 O  s          
+    75     -0.612861  6 H  s                 77      0.612861  7 H  s          
+    26     -0.470359  2 O  py                40     -0.470359  3 O  py         
+    22      0.406202  2 O  py                36      0.406202  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.092841D+00  Symmetry=a1
-              MO Center=  7.9D-17, -2.1D-14,  1.2D+00, r^2= 3.9D+00
+ Vector   53  Occ=0.000000D+00  E= 1.093114D+00  Symmetry=a1
+              MO Center= -2.0D-17, -1.5D-13,  1.2D+00, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.450645  5 C  s                 55     -4.904443  4 C  pz         
-    52     -3.247315  4 C  s                 69     -1.953549  5 C  pz         
-    62     -1.465503  5 C  s                 48      1.047048  4 C  s          
-     9     -0.847582  1 Na pz                 6     -0.776877  1 Na s          
-    26     -0.701142  2 O  py                40      0.701142  3 O  py         
+    66      6.450669  5 C  s                 55     -4.904050  4 C  pz         
+    52     -3.243531  4 C  s                 69     -1.956108  5 C  pz         
+    62     -1.465824  5 C  s                 48      1.047599  4 C  s          
+     9     -0.850855  1 Na pz                 6     -0.781080  1 Na s          
+    26     -0.702960  2 O  py                40      0.702960  3 O  py         
 
- Vector   54  Occ=0.000000D+00  E= 1.108952D+00  Symmetry=b1
-              MO Center= -4.8D-17,  1.7D-14, -2.4D-02, r^2= 3.1D+00
+ Vector   54  Occ=0.000000D+00  E= 1.109225D+00  Symmetry=b1
+              MO Center= -2.3D-17,  5.2D-15, -2.3D-02, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.058673  2 O  px                39      1.058673  3 O  px         
-    53     -0.825147  4 C  px                21     -0.662241  2 O  px         
-    35     -0.662241  3 O  px                17      0.262135  1 Na d  1       
-     7     -0.198266  1 Na px                67      0.146630  5 C  px         
-    49      0.111194  4 C  px                73     -0.065733  5 C  d  1       
+    25      1.058830  2 O  px                39      1.058830  3 O  px         
+    53     -0.825340  4 C  px                21     -0.662195  2 O  px         
+    35     -0.662195  3 O  px                17      0.262084  1 Na d  1       
+     7     -0.198690  1 Na px                67      0.146280  5 C  px         
+    49      0.111632  4 C  px                73     -0.065374  5 C  d  1       
 
- Vector   55  Occ=0.000000D+00  E= 1.178393D+00  Symmetry=a1
-              MO Center= -1.6D-17, -2.7D-14,  1.9D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.178656D+00  Symmetry=a1
+              MO Center=  2.7D-17, -4.7D-15,  1.9D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.828733  4 C  s                 27     -1.246292  2 O  pz         
-    41     -1.246292  3 O  pz                 6     -0.888353  1 Na s          
-     9     -0.854322  1 Na pz                24     -0.703916  2 O  s          
-    38     -0.703916  3 O  s                 23      0.603455  2 O  pz         
-    37      0.603455  3 O  pz                55     -0.552431  4 C  pz         
+    52      1.842292  4 C  s                 27     -1.247733  2 O  pz         
+    41     -1.247733  3 O  pz                 6     -0.887762  1 Na s          
+     9     -0.852241  1 Na pz                24     -0.700116  2 O  s          
+    38     -0.700116  3 O  s                 23      0.603575  2 O  pz         
+    37      0.603575  3 O  pz                55     -0.532872  4 C  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.325716D+00  Symmetry=b2
-              MO Center= -8.7D-18,  2.7D-14, -1.2D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.326156D+00  Symmetry=b2
+              MO Center= -8.1D-17, -1.6D-15, -1.2D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.414385  2 O  pz                41     -1.414385  3 O  pz         
-    54      1.156812  4 C  py                 8     -0.697121  1 Na py         
-    15     -0.668386  1 Na d -1              23     -0.650769  2 O  pz         
-    37      0.650769  3 O  pz                68      0.592431  5 C  py         
-    24      0.435437  2 O  s                 38     -0.435437  3 O  s          
+    27      1.414874  2 O  pz                41     -1.414874  3 O  pz         
+    54      1.155277  4 C  py                 8     -0.699010  1 Na py         
+    15     -0.669094  1 Na d -1              23     -0.650859  2 O  pz         
+    37      0.650859  3 O  pz                68      0.595250  5 C  py         
+    24      0.433757  2 O  s                 38     -0.433757  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.374748D+00  Symmetry=b1
-              MO Center=  4.7D-17,  7.1D-14,  9.8D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.375276D+00  Symmetry=b1
+              MO Center=  6.2D-17,  7.3D-14,  9.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.606074  4 C  d  1              73     -0.536229  5 C  d  1       
-    53      0.292761  4 C  px                28      0.226863  2 O  d -2       
-    42     -0.226863  3 O  d -2              25     -0.128304  2 O  px         
-    39     -0.128304  3 O  px                17      0.118083  1 Na d  1       
-    63      0.114478  5 C  px                49     -0.100235  4 C  px         
+    59      0.605950  4 C  d  1              73     -0.536472  5 C  d  1       
+    53      0.292536  4 C  px                28      0.226727  2 O  d -2       
+    42     -0.226727  3 O  d -2              25     -0.127266  2 O  px         
+    39     -0.127266  3 O  px                17      0.118754  1 Na d  1       
+    63      0.114617  5 C  px                49     -0.100281  4 C  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.441472D+00  Symmetry=a2
-              MO Center=  1.1D-16, -9.7D-15,  4.2D-01, r^2= 1.6D+00
+ Vector   58  Occ=0.000000D+00  E= 1.441805D+00  Symmetry=a2
+              MO Center=  2.1D-16, -1.3D-14,  4.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.595205  4 C  d -2              28     -0.285051  2 O  d -2       
-    42     -0.285051  3 O  d -2              70      0.279504  5 C  d -2       
-    31      0.256771  2 O  d  1              45     -0.256771  3 O  d  1       
-    25      0.140242  2 O  px                39     -0.140242  3 O  px         
-    14      0.084460  1 Na d -2              21      0.048971  2 O  px         
+    56      0.595048  4 C  d -2              28     -0.285278  2 O  d -2       
+    42     -0.285278  3 O  d -2              70      0.279678  5 C  d -2       
+    31      0.256638  2 O  d  1              45     -0.256638  3 O  d  1       
+    25      0.140184  2 O  px                39     -0.140184  3 O  px         
+    14      0.084614  1 Na d -2              21      0.048917  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.652131D+00  Symmetry=a2
-              MO Center=  1.4D-16,  6.1D-15,  1.9D+00, r^2= 1.0D+00
+ Vector   59  Occ=0.000000D+00  E= 1.652470D+00  Symmetry=a2
+              MO Center=  8.9D-17,  6.4D-15,  1.9D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.953917  5 C  d -2              28      0.140187  2 O  d -2       
-    42      0.140187  3 O  d -2              56     -0.115170  4 C  d -2       
-    31     -0.102393  2 O  d  1              45      0.102393  3 O  d  1       
-    21     -0.057962  2 O  px                35      0.057962  3 O  px         
-    25      0.039187  2 O  px                39     -0.039187  3 O  px         
+    70      0.953857  5 C  d -2              28      0.140383  2 O  d -2       
+    42      0.140383  3 O  d -2              56     -0.115217  4 C  d -2       
+    31     -0.102345  2 O  d  1              45      0.102345  3 O  d  1       
+    21     -0.058000  2 O  px                35      0.058000  3 O  px         
+    25      0.039253  2 O  px                39     -0.039253  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.727934D+00  Symmetry=a1
-              MO Center=  1.3D-16, -9.9D-15, -1.3D-01, r^2= 2.9D+00
+ Vector   60  Occ=0.000000D+00  E= 1.728302D+00  Symmetry=a1
+              MO Center=  1.3D-16, -1.9D-14, -1.3D-01, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.366388  2 O  s                 38      2.366388  3 O  s          
-    55      1.621517  4 C  pz                20     -1.068506  2 O  s          
-    34     -1.068506  3 O  s                 26      0.875737  2 O  py         
-    40     -0.875737  3 O  py                 9     -0.865391  1 Na pz         
-     6     -0.813995  1 Na s                 52     -0.738118  4 C  s          
+    24      2.372247  2 O  s                 38      2.372247  3 O  s          
+    55      1.612527  4 C  pz                20     -1.072160  2 O  s          
+    34     -1.072160  3 O  s                 26      0.877308  2 O  py         
+    40     -0.877308  3 O  py                 9     -0.868201  1 Na pz         
+     6     -0.817318  1 Na s                 52     -0.750285  4 C  s          
 
- Vector   61  Occ=0.000000D+00  E= 1.768003D+00  Symmetry=a1
-              MO Center= -1.2D-16,  7.1D-14,  6.2D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.768885D+00  Symmetry=a1
+              MO Center= -2.7D-17,  6.9D-14,  6.2D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.639038  4 C  s                 24     -1.144443  2 O  s          
-    38     -1.144443  3 O  s                 66     -1.112756  5 C  s          
-    55      0.713599  4 C  pz                48     -0.581969  4 C  s          
-    20      0.558385  2 O  s                 34      0.558385  3 O  s          
-    27     -0.400195  2 O  pz                41     -0.400195  3 O  pz         
+    52      2.637966  4 C  s                 24     -1.128746  2 O  s          
+    38     -1.128746  3 O  s                 66     -1.118672  5 C  s          
+    55      0.726159  4 C  pz                48     -0.586100  4 C  s          
+    20      0.551251  2 O  s                 34      0.551251  3 O  s          
+    27     -0.403910  2 O  pz                41     -0.403910  3 O  pz         
 
- Vector   62  Occ=0.000000D+00  E= 1.833013D+00  Symmetry=b2
-              MO Center=  4.2D-18,  2.1D-13,  1.5D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.833251D+00  Symmetry=b2
+              MO Center= -3.9D-18,  2.1D-13,  1.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.558740  2 O  d  0              44     -0.558740  3 O  d  0       
-    68      0.487723  5 C  py                57     -0.477303  4 C  d -1       
-    24      0.352777  2 O  s                 38     -0.352777  3 O  s          
-    22      0.275214  2 O  py                36      0.275214  3 O  py         
-    15      0.261555  1 Na d -1               8      0.226372  1 Na py         
+    30      0.558680  2 O  d  0              44     -0.558680  3 O  d  0       
+    68      0.493482  5 C  py                57     -0.477127  4 C  d -1       
+    24      0.345902  2 O  s                 38     -0.345902  3 O  s          
+    22      0.275659  2 O  py                36      0.275659  3 O  py         
+    15      0.260970  1 Na d -1               8      0.226295  1 Na py         
 
- Vector   63  Occ=0.000000D+00  E= 1.856478D+00  Symmetry=a2
-              MO Center=  7.8D-16,  2.5D-11, -4.0D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.856825D+00  Symmetry=a2
+              MO Center=  8.7D-16,  2.3D-11, -4.0D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.546620  2 O  d  1              45     -0.546620  3 O  d  1       
-    28      0.453458  2 O  d -2              42      0.453458  3 O  d -2       
-    14      0.112477  1 Na d -2              25      0.079403  2 O  px         
-    39     -0.079403  3 O  px                21     -0.052431  2 O  px         
-    35      0.052431  3 O  px         
+    31      0.546862  2 O  d  1              45     -0.546862  3 O  d  1       
+    28      0.453183  2 O  d -2              42      0.453183  3 O  d -2       
+    14      0.112866  1 Na d -2              25      0.079485  2 O  px         
+    39     -0.079485  3 O  px                21     -0.052436  2 O  px         
+    35      0.052436  3 O  px         
 
- Vector   64  Occ=0.000000D+00  E= 1.858082D+00  Symmetry=b1
-              MO Center= -1.7D-17, -2.5D-11,  3.0D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.858654D+00  Symmetry=b1
+              MO Center= -4.2D-17, -2.3D-11,  3.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.593968  2 O  d  1              45      0.593968  3 O  d  1       
-    73      0.440538  5 C  d  1              28      0.238704  2 O  d -2       
-    42     -0.238704  3 O  d -2              17      0.189601  1 Na d  1       
-    67      0.144918  5 C  px                59      0.142887  4 C  d  1       
-    53     -0.131491  4 C  px                 7     -0.124691  1 Na px         
+    31      0.594332  2 O  d  1              45      0.594332  3 O  d  1       
+    73      0.439891  5 C  d  1              28      0.238457  2 O  d -2       
+    42     -0.238457  3 O  d -2              17      0.190062  1 Na d  1       
+    67      0.144616  5 C  px                59      0.143065  4 C  d  1       
+    53     -0.130786  4 C  px                 7     -0.125098  1 Na px         
 
- Vector   65  Occ=0.000000D+00  E= 1.896671D+00  Symmetry=b2
-              MO Center= -7.5D-16,  2.3D-14,  8.2D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.896940D+00  Symmetry=b2
+              MO Center= -7.6D-16,  7.7D-14,  8.0D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.374639  4 C  py                24      3.184631  2 O  s          
-    38     -3.184631  3 O  s                 68     -1.539248  5 C  py         
-    20     -1.135649  2 O  s                 34      1.135649  3 O  s          
-    26      0.745108  2 O  py                40      0.745108  3 O  py         
-    76     -0.528259  6 H  s                 78      0.528259  7 H  s          
+    54      3.367256  4 C  py                24      3.180816  2 O  s          
+    38     -3.180816  3 O  s                 68     -1.535676  5 C  py         
+    20     -1.134916  2 O  s                 34      1.134916  3 O  s          
+    26      0.744494  2 O  py                40      0.744494  3 O  py         
+    76     -0.526879  6 H  s                 78      0.526879  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.946955D+00  Symmetry=a1
-              MO Center=  1.4D-16, -7.5D-14,  4.4D-01, r^2= 2.5D+00
+ Vector   66  Occ=0.000000D+00  E= 1.947278D+00  Symmetry=a1
+              MO Center=  1.3D-16, -8.2D-14,  4.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.309250  4 C  pz                52     -1.808059  4 C  s          
-    66     -1.048954  5 C  s                 24      1.038816  2 O  s          
-    38      1.038816  3 O  s                  9      0.773858  1 Na pz         
-     6      0.714485  1 Na s                 26      0.518381  2 O  py         
-    40     -0.518381  3 O  py                60      0.496300  4 C  d  2       
+    55      2.312723  4 C  pz                52     -1.809034  4 C  s          
+    66     -1.047955  5 C  s                 24      1.039823  2 O  s          
+    38      1.039823  3 O  s                  9      0.774599  1 Na pz         
+     6      0.715888  1 Na s                 26      0.519403  2 O  py         
+    40     -0.519403  3 O  py                60      0.495227  4 C  d  2       
 
- Vector   67  Occ=0.000000D+00  E= 1.996054D+00  Symmetry=b2
-              MO Center=  5.1D-18,  3.9D-14,  3.5D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 1.996172D+00  Symmetry=b2
+              MO Center=  1.4D-17,  1.8D-14,  3.5D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.333142  4 C  py                24      1.484516  2 O  s          
-    38     -1.484516  3 O  s                 68     -0.929613  5 C  py         
-    27      0.615442  2 O  pz                41     -0.615442  3 O  pz         
-    32      0.460125  2 O  d  2              46     -0.460125  3 O  d  2       
-    71      0.425726  5 C  d -1              57     -0.413263  4 C  d -1       
+    54      2.343280  4 C  py                24      1.492797  2 O  s          
+    38     -1.492797  3 O  s                 68     -0.934775  5 C  py         
+    27      0.616761  2 O  pz                41     -0.616761  3 O  pz         
+    32      0.459863  2 O  d  2              46     -0.459863  3 O  d  2       
+    71      0.426684  5 C  d -1              57     -0.413284  4 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.038298D+00  Symmetry=a1
-              MO Center=  8.9D-17, -2.1D-13,  1.2D+00, r^2= 2.4D+00
+ Vector   68  Occ=0.000000D+00  E= 2.039001D+00  Symmetry=a1
+              MO Center=  7.3D-17, -2.2D-13,  1.2D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.548689  5 C  s                 55     -0.827403  4 C  pz         
-    74     -0.739312  5 C  d  2              24     -0.534363  2 O  s          
-    38     -0.534363  3 O  s                 69     -0.461592  5 C  pz         
-    62     -0.450276  5 C  s                 75     -0.417934  6 H  s          
-    77     -0.417934  7 H  s                 30     -0.322795  2 O  d  0       
+    66      1.555135  5 C  s                 55     -0.837268  4 C  pz         
+    74     -0.738964  5 C  d  2              24     -0.537459  2 O  s          
+    38     -0.537459  3 O  s                 69     -0.466127  5 C  pz         
+    62     -0.450488  5 C  s                 75     -0.417900  6 H  s          
+    77     -0.417900  7 H  s                 30     -0.321877  2 O  d  0       
 
- Vector   69  Occ=0.000000D+00  E= 2.071075D+00  Symmetry=b1
-              MO Center=  2.4D-17, -2.5D-14,  8.0D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.071572D+00  Symmetry=b1
+              MO Center=  3.5D-17, -2.6D-14,  8.0D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.673116  5 C  d  1              53     -0.590641  4 C  px         
-    31     -0.419768  2 O  d  1              45     -0.419768  3 O  d  1       
-    28      0.392534  2 O  d -2              42     -0.392534  3 O  d -2       
-    25      0.313863  2 O  px                39      0.313863  3 O  px         
-    67      0.271464  5 C  px                49     -0.238431  4 C  px         
+    73      0.673165  5 C  d  1              53     -0.591420  4 C  px         
+    31     -0.419313  2 O  d  1              45     -0.419313  3 O  d  1       
+    28      0.393126  2 O  d -2              42     -0.393126  3 O  d -2       
+    25      0.314192  2 O  px                39      0.314192  3 O  px         
+    67      0.271671  5 C  px                49     -0.238313  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.113464D+00  Symmetry=b2
-              MO Center= -2.8D-17,  1.8D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.113322D+00  Symmetry=b2
+              MO Center= -4.3D-17,  2.3D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.115759  4 C  py                24      1.573783  2 O  s          
-    38     -1.573783  3 O  s                 68     -1.350812  5 C  py         
-    71     -0.760031  5 C  d -1              75     -0.642513  6 H  s          
-    77      0.642513  7 H  s                 20     -0.501871  2 O  s          
-    34      0.501871  3 O  s                 27      0.476765  2 O  pz         
+    54      2.119478  4 C  py                24      1.576149  2 O  s          
+    38     -1.576149  3 O  s                 68     -1.355008  5 C  py         
+    71     -0.759876  5 C  d -1              75     -0.642651  6 H  s          
+    77      0.642651  7 H  s                 20     -0.502224  2 O  s          
+    34      0.502224  3 O  s                 27      0.476912  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.189468D+00  Symmetry=a1
-              MO Center=  6.7D-17, -5.3D-14,  1.3D+00, r^2= 2.0D+00
+ Vector   71  Occ=0.000000D+00  E= 2.190428D+00  Symmetry=a1
+              MO Center=  5.2D-17, -5.6D-14,  1.3D+00, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.257732  4 C  pz                69      0.756445  5 C  pz         
-    66     -0.704236  5 C  s                 74     -0.588911  5 C  d  2       
-    72     -0.579623  5 C  d  0              24      0.551264  2 O  s          
-    38      0.551264  3 O  s                 60      0.505395  4 C  d  2       
-    48      0.351992  4 C  s                 51      0.338762  4 C  pz         
+    55      1.255104  4 C  pz                69      0.753346  5 C  pz         
+    66     -0.700536  5 C  s                 74     -0.590370  5 C  d  2       
+    72     -0.579754  5 C  d  0              24      0.550687  2 O  s          
+    38      0.550687  3 O  s                 60      0.504427  4 C  d  2       
+    48      0.353463  4 C  s                 51      0.338729  4 C  pz         
 
- Vector   72  Occ=0.000000D+00  E= 2.455162D+00  Symmetry=a1
-              MO Center=  3.3D-16, -4.0D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.455574D+00  Symmetry=a1
+              MO Center=  3.1D-16, -2.7D-15,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.041241  5 C  s                 52     -2.512349  4 C  s          
-    55     -2.236440  4 C  pz                69     -1.460821  5 C  pz         
-    72      0.851138  5 C  d  0              60      0.628999  4 C  d  2       
-    58     -0.524469  4 C  d  0              48      0.442390  4 C  s          
-    51     -0.384950  4 C  pz                65     -0.354460  5 C  pz         
+    66      3.042558  5 C  s                 52     -2.515253  4 C  s          
+    55     -2.235200  4 C  pz                69     -1.460861  5 C  pz         
+    72      0.850874  5 C  d  0              60      0.629097  4 C  d  2       
+    58     -0.524923  4 C  d  0              48      0.443308  4 C  s          
+    51     -0.385643  4 C  pz                65     -0.354987  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.494942D+00  Symmetry=b1
-              MO Center= -2.1D-16, -3.3D-14,  4.8D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.495173D+00  Symmetry=b1
+              MO Center= -2.1D-16, -3.5D-14,  4.8D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.891252  4 C  d  1              28     -0.596329  2 O  d -2       
-    42      0.596329  3 O  d -2              73      0.422310  5 C  d  1       
-    25     -0.293378  2 O  px                39     -0.293378  3 O  px         
-    53      0.228474  4 C  px                49      0.193147  4 C  px         
-    17     -0.069340  1 Na d  1               7      0.059926  1 Na px         
+    59      0.891290  4 C  d  1              28     -0.595998  2 O  d -2       
+    42      0.595998  3 O  d -2              73      0.422818  5 C  d  1       
+    25     -0.293201  2 O  px                39     -0.293201  3 O  px         
+    53      0.228006  4 C  px                49      0.192739  4 C  px         
+    17     -0.069374  1 Na d  1               7      0.060031  1 Na px         
 
- Vector   74  Occ=0.000000D+00  E= 2.666065D+00  Symmetry=a2
-              MO Center=  3.2D-17, -4.5D-15,  3.2D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.666400D+00  Symmetry=a2
+              MO Center=  1.4D-17, -2.2D-15,  3.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.037359  4 C  d -2              28      0.548123  2 O  d -2       
-    42      0.548123  3 O  d -2              31     -0.422426  2 O  d  1       
-    45      0.422426  3 O  d  1              25      0.252156  2 O  px         
-    39     -0.252156  3 O  px                70     -0.106963  5 C  d -2       
+    56      1.037343  4 C  d -2              28      0.548156  2 O  d -2       
+    42      0.548156  3 O  d -2              31     -0.422140  2 O  d  1       
+    45      0.422140  3 O  d  1              25      0.252146  2 O  px         
+    39     -0.252146  3 O  px                70     -0.107035  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.809858D+00  Symmetry=b2
-              MO Center= -6.7D-17,  1.5D-13,  5.4D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.809990D+00  Symmetry=b2
+              MO Center= -3.5D-17,  6.0D-14,  5.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.291457  2 O  s                 38     -2.291457  3 O  s          
-    54      2.119051  4 C  py                27      0.913164  2 O  pz         
-    41     -0.913164  3 O  pz                50      0.861094  4 C  py         
-    20     -0.837322  2 O  s                 34      0.837322  3 O  s          
-    26      0.816461  2 O  py                40      0.816461  3 O  py         
+    24      2.292687  2 O  s                 38     -2.292687  3 O  s          
+    54      2.121726  4 C  py                27      0.913630  2 O  pz         
+    41     -0.913630  3 O  pz                50      0.861116  4 C  py         
+    20     -0.837500  2 O  s                 34      0.837500  3 O  s          
+    26      0.816909  2 O  py                40      0.816909  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.939733D+00  Symmetry=a1
-              MO Center= -3.6D-18, -4.8D-13,  1.7D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.940181D+00  Symmetry=a1
+              MO Center= -1.8D-17, -5.3D-13,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.601379  4 C  s                 24      2.495366  2 O  s          
-    38      2.495366  3 O  s                 55      1.717423  4 C  pz         
-    26      1.439645  2 O  py                40     -1.439645  3 O  py         
-    48     -1.376841  4 C  s                 32     -0.720397  2 O  d  2       
-    46     -0.720397  3 O  d  2              20     -0.715122  2 O  s          
+    52     -2.602677  4 C  s                 24      2.495481  2 O  s          
+    38      2.495481  3 O  s                 55      1.719526  4 C  pz         
+    26      1.440137  2 O  py                40     -1.440137  3 O  py         
+    48     -1.375264  4 C  s                 32     -0.720413  2 O  d  2       
+    46     -0.720413  3 O  d  2              20     -0.715468  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.002220D+00  Symmetry=b2
-              MO Center=  1.2D-15,  2.7D-13,  4.8D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 3.002194D+00  Symmetry=b2
+              MO Center=  5.9D-17,  3.8D-13,  4.8D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.885032  2 O  s                 38     -1.885032  3 O  s          
-    54      1.514978  4 C  py                57     -1.161338  4 C  d -1       
-    50      1.130006  4 C  py                26      0.916160  2 O  py         
-    40      0.916160  3 O  py                32     -0.614621  2 O  d  2       
-    46      0.614621  3 O  d  2              68     -0.574617  5 C  py         
+    24      1.882842  2 O  s                 38     -1.882842  3 O  s          
+    54      1.513251  4 C  py                57     -1.161314  4 C  d -1       
+    50      1.129476  4 C  py                26      0.915679  2 O  py         
+    40      0.915679  3 O  py                32     -0.614655  2 O  d  2       
+    46      0.614655  3 O  d  2              68     -0.573953  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.115119D+00  Symmetry=a1
-              MO Center= -3.1D-17,  3.7D-14,  3.7D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.115244D+00  Symmetry=a1
+              MO Center= -3.3D-17,  4.8D-14,  3.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.071650  4 C  s                 58     -0.999064  4 C  d  0       
-    60     -0.916064  4 C  d  2              24     -0.777529  2 O  s          
-    38     -0.777529  3 O  s                 29     -0.743550  2 O  d -1       
-    43      0.743550  3 O  d -1              27     -0.625303  2 O  pz         
-    41     -0.625303  3 O  pz                48      0.601987  4 C  s          
+    52      1.076000  4 C  s                 58     -0.998594  4 C  d  0       
+    60     -0.916677  4 C  d  2              24     -0.779556  2 O  s          
+    38     -0.779556  3 O  s                 29     -0.743733  2 O  d -1       
+    43      0.743733  3 O  d -1              27     -0.625380  2 O  pz         
+    41     -0.625380  3 O  pz                48      0.601680  4 C  s          
 
 
                      DFT Final Beta Molecular Orbital Analysis
                      -----------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-3.844524D+01  Symmetry=a1
-              MO Center= -1.5D-23,  7.2D-22, -2.0D+00, r^2= 7.7D-03
+ Vector    1  Occ=1.000000D+00  E=-3.844501D+01  Symmetry=a1
+              MO Center= -1.5D-23,  4.7D-21, -2.0D+00, r^2= 7.7D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.997729  1 Na s          
 
- Vector    2  Occ=1.000000D+00  E=-1.909242D+01  Symmetry=b2
-              MO Center= -1.7D-17,  1.6D-11, -3.6D-03, r^2= 1.3D+00
+ Vector    2  Occ=1.000000D+00  E=-1.909208D+01  Symmetry=b2
+              MO Center=  3.4D-17,  1.2D-10, -3.4D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703723  2 O  s                 33     -0.703723  3 O  s          
 
- Vector    3  Occ=1.000000D+00  E=-1.909235D+01  Symmetry=a1
-              MO Center= -5.3D-21, -1.6D-11, -3.6D-03, r^2= 1.3D+00
+ Vector    3  Occ=1.000000D+00  E=-1.909201D+01  Symmetry=a1
+              MO Center=  5.1D-29, -1.2D-10, -3.4D-03, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     19      0.703687  2 O  s                 33      0.703687  3 O  s          
 
- Vector    4  Occ=1.000000D+00  E=-1.027703D+01  Symmetry=a1
-              MO Center=  1.8D-20, -9.5D-18,  6.0D-01, r^2= 2.8D-02
+ Vector    4  Occ=1.000000D+00  E=-1.027672D+01  Symmetry=a1
+              MO Center=  5.5D-20, -3.0D-17,  6.0D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    47      0.995122  4 C  s                 48      0.036710  4 C  s          
+    47      0.995123  4 C  s                 48      0.036707  4 C  s          
 
- Vector    5  Occ=1.000000D+00  E=-1.018212D+01  Symmetry=a1
-              MO Center=  5.1D-21, -1.2D-18,  2.1D+00, r^2= 2.8D-02
+ Vector    5  Occ=1.000000D+00  E=-1.018177D+01  Symmetry=a1
+              MO Center=  1.8D-21,  1.7D-18,  2.1D+00, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      0.995207  5 C  s                 62      0.033877  5 C  s          
+    61      0.995207  5 C  s                 62      0.033879  5 C  s          
 
- Vector    6  Occ=1.000000D+00  E=-2.182566D+00  Symmetry=a1
-              MO Center=  2.5D-17, -1.5D-18, -2.0D+00, r^2= 2.1D-01
+ Vector    6  Occ=1.000000D+00  E=-2.182396D+00  Symmetry=a1
+              MO Center= -7.5D-18,  2.8D-19, -2.0D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.026787  1 Na s                  1     -0.246128  1 Na s          
+     2      1.026783  1 Na s                  1     -0.246127  1 Na s          
 
- Vector    7  Occ=1.000000D+00  E=-1.115301D+00  Symmetry=b1
-              MO Center= -1.8D-14,  3.9D-18, -2.0D+00, r^2= 2.4D-01
+ Vector    7  Occ=1.000000D+00  E=-1.115115D+00  Symmetry=b1
+              MO Center=  6.4D-15,  2.3D-17, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.996056  1 Na px         
+     3      0.996055  1 Na px         
 
- Vector    8  Occ=1.000000D+00  E=-1.115178D+00  Symmetry=a1
-              MO Center=  1.8D-14,  1.2D-15, -2.0D+00, r^2= 3.3D-01
+ Vector    8  Occ=1.000000D+00  E=-1.115061D+00  Symmetry=a1
+              MO Center= -6.4D-15,  4.0D-16, -2.0D+00, r^2= 3.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.984711  1 Na pz                24      0.039170  2 O  s          
-    38      0.039170  3 O  s                 20      0.034180  2 O  s          
-    34      0.034180  3 O  s                 48      0.027692  4 C  s          
+     5      0.984662  1 Na pz                24      0.039250  2 O  s          
+    38      0.039250  3 O  s                 20      0.034219  2 O  s          
+    34      0.034219  3 O  s                 48      0.027715  4 C  s          
 
- Vector    9  Occ=1.000000D+00  E=-1.114395D+00  Symmetry=b2
-              MO Center= -3.3D-17, -8.5D-16, -2.0D+00, r^2= 2.4D-01
+ Vector    9  Occ=1.000000D+00  E=-1.114199D+00  Symmetry=b2
+              MO Center= -5.2D-17, -2.2D-16, -2.0D+00, r^2= 2.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.995101  1 Na py         
+     4      0.995089  1 Na py         
 
- Vector   10  Occ=1.000000D+00  E=-1.020873D+00  Symmetry=a1
-              MO Center=  1.5D-16,  2.0D-14,  1.5D-01, r^2= 1.2D+00
+ Vector   10  Occ=1.000000D+00  E=-1.020355D+00  Symmetry=a1
+              MO Center= -2.3D-17, -1.7D-16,  1.5D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.278833  2 O  s                 34      0.278833  3 O  s          
-    24      0.272530  2 O  s                 38      0.272530  3 O  s          
-    48      0.259020  4 C  s                  5     -0.147334  1 Na pz         
-    47     -0.134532  4 C  s                 19     -0.129275  2 O  s          
-    33     -0.129275  3 O  s                 22      0.099556  2 O  py         
+    20      0.278853  2 O  s                 34      0.278853  3 O  s          
+    24      0.272823  2 O  s                 38      0.272823  3 O  s          
+    48      0.259067  4 C  s                  5     -0.147583  1 Na pz         
+    47     -0.134469  4 C  s                 19     -0.129299  2 O  s          
+    33     -0.129299  3 O  s                 22      0.099513  2 O  py         
 
- Vector   11  Occ=1.000000D+00  E=-9.288329D-01  Symmetry=b2
-              MO Center=  1.2D-15, -2.0D-14,  1.5D-01, r^2= 1.4D+00
+ Vector   11  Occ=1.000000D+00  E=-9.284379D-01  Symmetry=b2
+              MO Center= -1.1D-16,  4.1D-16,  1.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.335410  2 O  s                 38     -0.335410  3 O  s          
-    20      0.329913  2 O  s                 34     -0.329913  3 O  s          
-    50     -0.258830  4 C  py                19     -0.151420  2 O  s          
-    33      0.151420  3 O  s                 22      0.076684  2 O  py         
-    36      0.076684  3 O  py                23      0.051774  2 O  pz         
+    24      0.335557  2 O  s                 38     -0.335557  3 O  s          
+    20      0.329933  2 O  s                 34     -0.329933  3 O  s          
+    50     -0.258722  4 C  py                19     -0.151433  2 O  s          
+    33      0.151433  3 O  s                 22      0.076658  2 O  py         
+    36      0.076658  3 O  py                23      0.051647  2 O  pz         
 
- Vector   12  Occ=1.000000D+00  E=-6.829741D-01  Symmetry=a1
-              MO Center=  5.5D-18, -1.4D-17,  1.7D+00, r^2= 1.4D+00
+ Vector   12  Occ=1.000000D+00  E=-6.826402D-01  Symmetry=a1
+              MO Center=  1.2D-17, -1.0D-15,  1.7D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    62      0.356211  5 C  s                 66      0.309858  5 C  s          
-    51      0.228576  4 C  pz                61     -0.182342  5 C  s          
-    48      0.140780  4 C  s                 75      0.126431  6 H  s          
-    77      0.126431  7 H  s                 24     -0.119192  2 O  s          
-    38     -0.119192  3 O  s                 52      0.105904  4 C  s          
+    62      0.356323  5 C  s                 66      0.309718  5 C  s          
+    51      0.228479  4 C  pz                61     -0.182360  5 C  s          
+    48      0.140837  4 C  s                 75      0.126509  6 H  s          
+    77      0.126509  7 H  s                 24     -0.119103  2 O  s          
+    38     -0.119103  3 O  s                 52      0.105941  4 C  s          
 
- Vector   13  Occ=1.000000D+00  E=-5.033057D-01  Symmetry=a1
-              MO Center= -3.4D-17,  4.3D-15,  1.2D+00, r^2= 2.8D+00
+ Vector   13  Occ=1.000000D+00  E=-5.030274D-01  Symmetry=a1
+              MO Center= -4.9D-17,  2.9D-15,  1.2D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65     -0.291784  5 C  pz                48      0.270561  4 C  s          
-    52      0.230675  4 C  s                 24     -0.225192  2 O  s          
-    38     -0.225192  3 O  s                 20     -0.144402  2 O  s          
-    22      0.143757  2 O  py                34     -0.144402  3 O  s          
-    36     -0.143757  3 O  py                75     -0.143087  6 H  s          
+    65     -0.291526  5 C  pz                48      0.270859  4 C  s          
+    52      0.228992  4 C  s                 24     -0.225187  2 O  s          
+    38     -0.225187  3 O  s                 20     -0.144424  2 O  s          
+    22      0.144066  2 O  py                34     -0.144424  3 O  s          
+    36     -0.144066  3 O  py                75     -0.142873  6 H  s          
 
- Vector   14  Occ=1.000000D+00  E=-4.381250D-01  Symmetry=b2
-              MO Center= -4.5D-16, -6.1D-14,  1.3D+00, r^2= 2.8D+00
+ Vector   14  Occ=1.000000D+00  E=-4.379470D-01  Symmetry=b2
+              MO Center= -1.1D-15,  8.2D-16,  1.3D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    64      0.351390  5 C  py                50      0.228891  4 C  py         
-    75     -0.181770  6 H  s                 77      0.181770  7 H  s          
-    23     -0.174632  2 O  pz                24      0.174534  2 O  s          
-    37      0.174632  3 O  pz                38     -0.174534  3 O  s          
-    68      0.149173  5 C  py                22     -0.132790  2 O  py         
+    64      0.351499  5 C  py                50      0.228790  4 C  py         
+    75     -0.181918  6 H  s                 77      0.181918  7 H  s          
+    23     -0.174539  2 O  pz                24      0.173958  2 O  s          
+    37      0.174539  3 O  pz                38     -0.173958  3 O  s          
+    68      0.148762  5 C  py                22     -0.132769  2 O  py         
 
- Vector   15  Occ=1.000000D+00  E=-4.311276D-01  Symmetry=a1
-              MO Center=  3.0D-19,  6.3D-14,  5.8D-01, r^2= 2.4D+00
+ Vector   15  Occ=1.000000D+00  E=-4.307692D-01  Symmetry=a1
+              MO Center=  3.2D-16,  1.7D-14,  5.8D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    51      0.348946  4 C  pz                22     -0.298382  2 O  py         
-    36      0.298382  3 O  py                65     -0.236188  5 C  pz         
-    24      0.199718  2 O  s                 38      0.199718  3 O  s          
-    26     -0.174689  2 O  py                40      0.174689  3 O  py         
-    69     -0.127057  5 C  pz                20      0.108428  2 O  s          
+    51      0.349216  4 C  pz                22     -0.298198  2 O  py         
+    36      0.298198  3 O  py                65     -0.236562  5 C  pz         
+    24      0.199283  2 O  s                 38      0.199283  3 O  s          
+    26     -0.174721  2 O  py                40      0.174721  3 O  py         
+    69     -0.127837  5 C  pz                20      0.108196  2 O  s          
 
- Vector   16  Occ=1.000000D+00  E=-3.920499D-01  Symmetry=b1
-              MO Center= -4.6D-16,  3.2D-15,  3.1D-01, r^2= 1.6D+00
+ Vector   16  Occ=1.000000D+00  E=-3.914249D-01  Symmetry=b1
+              MO Center= -4.7D-16,  3.6D-15,  3.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      0.382780  4 C  px                21      0.310057  2 O  px         
-    35      0.310057  3 O  px                53      0.208431  4 C  px         
-    25      0.193978  2 O  px                39      0.193978  3 O  px         
-    63      0.089521  5 C  px                67      0.049912  5 C  px         
+    49      0.382691  4 C  px                21      0.310333  2 O  px         
+    35      0.310333  3 O  px                53      0.207157  4 C  px         
+    25      0.194554  2 O  px                39      0.194554  3 O  px         
+    63      0.089530  5 C  px                67      0.050104  5 C  px         
 
- Vector   17  Occ=1.000000D+00  E=-3.843828D-01  Symmetry=b2
-              MO Center=  1.4D-29, -4.6D-15,  9.3D-01, r^2= 3.2D+00
+ Vector   17  Occ=1.000000D+00  E=-3.841841D-01  Symmetry=b2
+              MO Center=  5.1D-16, -1.5D-14,  9.3D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      0.287792  4 C  py                64     -0.277620  5 C  py         
-    22     -0.247889  2 O  py                36     -0.247889  3 O  py         
-    23     -0.183323  2 O  pz                37      0.183323  3 O  pz         
-    75      0.170307  6 H  s                 76      0.170576  6 H  s          
-    77     -0.170307  7 H  s                 78     -0.170576  7 H  s          
+    50      0.287799  4 C  py                64     -0.277527  5 C  py         
+    22     -0.247903  2 O  py                36     -0.247903  3 O  py         
+    23     -0.183362  2 O  pz                37      0.183362  3 O  pz         
+    75      0.170333  6 H  s                 76      0.170865  6 H  s          
+    77     -0.170333  7 H  s                 78     -0.170865  7 H  s          
 
- Vector   18  Occ=1.000000D+00  E=-2.598761D-01  Symmetry=a1
-              MO Center= -6.3D-17, -1.4D-15,  2.1D-01, r^2= 2.3D+00
+ Vector   18  Occ=1.000000D+00  E=-2.595344D-01  Symmetry=a1
+              MO Center= -2.2D-16,  1.2D-14,  2.1D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.403064  2 O  pz                37      0.403064  3 O  pz         
-    27      0.281300  2 O  pz                41      0.281300  3 O  pz         
-    65      0.235963  5 C  pz                66     -0.221102  5 C  s          
-     6     -0.186989  1 Na s                 51     -0.146044  4 C  pz         
-     9     -0.102974  1 Na pz                69      0.101293  5 C  pz         
+    23      0.403034  2 O  pz                37      0.403034  3 O  pz         
+    27      0.281317  2 O  pz                41      0.281317  3 O  pz         
+    65      0.235832  5 C  pz                66     -0.221229  5 C  s          
+     6     -0.187397  1 Na s                 51     -0.146003  4 C  pz         
+     9     -0.102976  1 Na pz                69      0.101863  5 C  pz         
 
- Vector   19  Occ=1.000000D+00  E=-2.470023D-01  Symmetry=a2
-              MO Center=  1.8D-15, -4.8D-15,  8.5D-03, r^2= 1.8D+00
+ Vector   19  Occ=1.000000D+00  E=-2.467439D-01  Symmetry=a2
+              MO Center=  5.0D-16, -3.8D-15,  8.6D-03, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.451795  2 O  px                35     -0.451795  3 O  px         
-    25      0.361750  2 O  px                39     -0.361750  3 O  px         
-    56     -0.042373  4 C  d -2       
+    21      0.451751  2 O  px                35     -0.451751  3 O  px         
+    25      0.361773  2 O  px                39     -0.361773  3 O  px         
+    56     -0.042329  4 C  d -2       
 
- Vector   20  Occ=1.000000D+00  E=-2.396224D-01  Symmetry=b2
-              MO Center= -2.7D-15,  1.7D-16,  9.4D-02, r^2= 2.1D+00
+ Vector   20  Occ=1.000000D+00  E=-2.393258D-01  Symmetry=b2
+              MO Center= -3.6D-17, -1.7D-14,  9.4D-02, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23     -0.335514  2 O  pz                37      0.335514  3 O  pz         
-    22      0.320483  2 O  py                36      0.320483  3 O  py         
-    26      0.259308  2 O  py                40      0.259308  3 O  py         
-    27     -0.228399  2 O  pz                41      0.228399  3 O  pz         
-    54      0.149116  4 C  py                64     -0.073125  5 C  py         
+    23     -0.335572  2 O  pz                37      0.335572  3 O  pz         
+    22      0.320411  2 O  py                36      0.320411  3 O  py         
+    26      0.259214  2 O  py                40      0.259214  3 O  py         
+    27     -0.228451  2 O  pz                41      0.228451  3 O  pz         
+    54      0.148832  4 C  py                 8     -0.072908  1 Na py         
 
- Vector   21  Occ=0.000000D+00  E=-9.002968D-02  Symmetry=b1
-              MO Center= -8.2D-15,  5.3D-16,  1.5D+00, r^2= 2.1D+00
+ Vector   21  Occ=0.000000D+00  E=-8.962099D-02  Symmetry=b1
+              MO Center=  1.4D-16,  1.1D-17,  1.6D+00, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67      0.490945  5 C  px                63      0.451950  5 C  px         
-    21     -0.215346  2 O  px                35     -0.215346  3 O  px         
-    25     -0.184815  2 O  px                39     -0.184815  3 O  px         
-    49      0.159977  4 C  px                53      0.099032  4 C  px         
-     7     -0.079827  1 Na px                59     -0.034798  4 C  d  1       
+    67      0.491275  5 C  px                63      0.452147  5 C  px         
+    21     -0.215070  2 O  px                35     -0.215070  3 O  px         
+    25     -0.184421  2 O  px                39     -0.184421  3 O  px         
+    49      0.160398  4 C  px                53      0.098223  4 C  px         
+     7     -0.079820  1 Na px                59     -0.034759  4 C  d  1       
 
- Vector   22  Occ=0.000000D+00  E=-3.787293D-03  Symmetry=a1
-              MO Center=  4.6D-15,  1.1D-14, -2.3D+00, r^2= 9.0D+00
+ Vector   22  Occ=0.000000D+00  E=-3.802328D-03  Symmetry=a1
+              MO Center= -7.6D-15,  1.6D-14, -2.3D+00, r^2= 9.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.145213  1 Na s                  2     -0.199740  1 Na s          
-    66     -0.179224  5 C  s                 24     -0.131567  2 O  s          
-    38     -0.131567  3 O  s                  9     -0.112805  1 Na pz         
-     6     -0.096952  1 Na s                 23      0.069925  2 O  pz         
-    37      0.069925  3 O  pz                20     -0.058693  2 O  s          
+    10      1.141270  1 Na s                  2     -0.199362  1 Na s          
+    66     -0.178272  5 C  s                 24     -0.129342  2 O  s          
+    38     -0.129342  3 O  s                  9     -0.112381  1 Na pz         
+     6     -0.093884  1 Na s                 23      0.070064  2 O  pz         
+    37      0.070064  3 O  pz                20     -0.058260  2 O  s          
 
- Vector   23  Occ=0.000000D+00  E= 2.879703D-02  Symmetry=b1
-              MO Center= -9.2D-16,  6.1D-16, -2.0D+00, r^2= 1.4D+01
+ Vector   23  Occ=0.000000D+00  E= 2.891365D-02  Symmetry=b1
+              MO Center=  2.7D-16,  3.2D-16, -2.0D+00, r^2= 1.4D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.031667  1 Na px                49     -0.128521  4 C  px         
-    53     -0.124113  4 C  px                 3     -0.057557  1 Na px         
-    67      0.057249  5 C  px                 7     -0.039172  1 Na px         
-    63      0.025484  5 C  px         
+    11      1.031681  1 Na px                49     -0.128320  4 C  px         
+    53     -0.124980  4 C  px                 3     -0.057540  1 Na px         
+    67      0.057581  5 C  px                 7     -0.039170  1 Na px         
+    63      0.025621  5 C  px         
 
- Vector   24  Occ=0.000000D+00  E= 2.926785D-02  Symmetry=b2
-              MO Center= -3.0D-16, -1.2D-14, -2.1D+00, r^2= 1.5D+01
+ Vector   24  Occ=0.000000D+00  E= 2.923091D-02  Symmetry=b2
+              MO Center= -1.1D-16, -2.0D-14, -2.1D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.086393  1 Na py                24      0.113145  2 O  s          
-    38     -0.113145  3 O  s                  8     -0.090042  1 Na py         
-    50      0.052924  4 C  py                26     -0.050366  2 O  py         
-    40     -0.050366  3 O  py                 4     -0.049097  1 Na py         
-    20      0.047885  2 O  s                 22     -0.047665  2 O  py         
+    12      1.086494  1 Na py                24      0.112970  2 O  s          
+    38     -0.112970  3 O  s                  8     -0.090097  1 Na py         
+    50      0.053054  4 C  py                26     -0.050455  2 O  py         
+    40     -0.050455  3 O  py                 4     -0.049067  1 Na py         
+    20      0.047948  2 O  s                 22     -0.047728  2 O  py         
 
- Vector   25  Occ=0.000000D+00  E= 3.576550D-02  Symmetry=a1
-              MO Center=  2.4D-15, -2.1D-15, -1.7D+00, r^2= 1.6D+01
+ Vector   25  Occ=0.000000D+00  E= 3.596006D-02  Symmetry=a1
+              MO Center=  6.4D-15,  5.1D-15, -1.7D+00, r^2= 1.6D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.229010  1 Na pz                10      0.459139  1 Na s          
-     6     -0.359516  1 Na s                 66     -0.243807  5 C  s          
-     9     -0.232096  1 Na pz                24     -0.181560  2 O  s          
-    38     -0.181560  3 O  s                 55     -0.112161  4 C  pz         
-    52     -0.091404  4 C  s                 69     -0.085135  5 C  pz         
+    13      1.229184  1 Na pz                10      0.467939  1 Na s          
+     6     -0.358766  1 Na s                 66     -0.245123  5 C  s          
+     9     -0.231868  1 Na pz                24     -0.181212  2 O  s          
+    38     -0.181212  3 O  s                 55     -0.110526  4 C  pz         
+    52     -0.094134  4 C  s                 69     -0.084021  5 C  pz         
 
- Vector   26  Occ=0.000000D+00  E= 1.054396D-01  Symmetry=b1
-              MO Center= -2.3D-15,  1.0D-15,  7.6D-01, r^2= 2.7D+00
+ Vector   26  Occ=0.000000D+00  E= 1.059035D-01  Symmetry=b1
+              MO Center=  2.3D-16,  1.1D-15,  7.6D-01, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      0.624752  4 C  px                49      0.559211  4 C  px         
-    67     -0.484021  5 C  px                25     -0.329878  2 O  px         
-    39     -0.329878  3 O  px                21     -0.277169  2 O  px         
-    35     -0.277169  3 O  px                63     -0.268557  5 C  px         
-    11      0.213622  1 Na px                 7     -0.138267  1 Na px         
+    53      0.624073  4 C  px                49      0.560018  4 C  px         
+    67     -0.483982  5 C  px                25     -0.329580  2 O  px         
+    39     -0.329580  3 O  px                21     -0.276909  2 O  px         
+    35     -0.276909  3 O  px                63     -0.268027  5 C  px         
+    11      0.214259  1 Na px                 7     -0.138747  1 Na px         
 
- Vector   27  Occ=0.000000D+00  E= 1.326412D-01  Symmetry=a1
-              MO Center=  9.3D-15, -3.8D-16, -3.0D+00, r^2= 9.5D+00
+ Vector   27  Occ=0.000000D+00  E= 1.325575D-01  Symmetry=a1
+              MO Center= -7.3D-16, -3.2D-15, -3.0D+00, r^2= 9.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.984935  1 Na s                 10     -1.711145  1 Na s          
-     9     -0.420877  1 Na pz                13      0.364440  1 Na pz         
-    66      0.113195  5 C  s                  5      0.075257  1 Na pz         
-    23      0.074722  2 O  pz                27      0.074542  2 O  pz         
-    37      0.074722  3 O  pz                41      0.074542  3 O  pz         
+     6      1.982164  1 Na s                 10     -1.710565  1 Na s          
+     9     -0.426971  1 Na pz                13      0.366324  1 Na pz         
+    66      0.111575  5 C  s                  5      0.076196  1 Na pz         
+    23      0.074261  2 O  pz                37      0.074261  3 O  pz         
+    27      0.073879  2 O  pz                41      0.073879  3 O  pz         
 
- Vector   28  Occ=0.000000D+00  E= 1.613470D-01  Symmetry=a1
-              MO Center=  2.0D-15,  2.1D-14,  2.4D+00, r^2= 4.6D+00
+ Vector   28  Occ=0.000000D+00  E= 1.616074D-01  Symmetry=a1
+              MO Center= -3.4D-16, -1.2D-13,  2.4D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.734298  5 C  s                 76     -1.433649  6 H  s          
-    78     -1.433649  7 H  s                 69      0.817687  5 C  pz         
-    10      0.320544  1 Na s                 65      0.259790  5 C  pz         
-    13      0.212145  1 Na pz                62      0.174993  5 C  s          
-     6     -0.155185  1 Na s                  9      0.145270  1 Na pz         
+    66      1.736371  5 C  s                 76     -1.432406  6 H  s          
+    78     -1.432406  7 H  s                 69      0.813074  5 C  pz         
+    10      0.317020  1 Na s                 65      0.260304  5 C  pz         
+    13      0.212105  1 Na pz                62      0.174733  5 C  s          
+     6     -0.149931  1 Na s                  9      0.145901  1 Na pz         
 
- Vector   29  Occ=0.000000D+00  E= 1.706958D-01  Symmetry=b2
-              MO Center= -7.7D-17, -1.1D-14,  5.5D-01, r^2= 1.0D+01
+ Vector   29  Occ=0.000000D+00  E= 1.708519D-01  Symmetry=b2
+              MO Center= -1.5D-16,  1.0D-13,  5.5D-01, r^2= 1.0D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      1.186006  6 H  s                 78     -1.186006  7 H  s          
-    68      1.088281  5 C  py                 8      0.945444  1 Na py         
-    12     -0.542356  1 Na py                64      0.309386  5 C  py         
-     4     -0.148579  1 Na py                54     -0.138938  4 C  py         
-    50      0.106416  4 C  py                24      0.079453  2 O  s          
+    76      1.186684  6 H  s                 78     -1.186684  7 H  s          
+    68      1.089627  5 C  py                 8      0.946179  1 Na py         
+    12     -0.542474  1 Na py                64      0.309206  5 C  py         
+     4     -0.148617  1 Na py                54     -0.140167  4 C  py         
+    50      0.106550  4 C  py                24      0.079336  2 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 1.776623D-01  Symmetry=b1
-              MO Center= -9.0D-15, -1.9D-16, -2.0D+00, r^2= 7.8D+00
+ Vector   30  Occ=0.000000D+00  E= 1.778281D-01  Symmetry=b1
+              MO Center=  1.8D-15,  1.1D-15, -2.0D+00, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.381307  1 Na px                11     -0.862246  1 Na px         
-     3     -0.222577  1 Na px                25     -0.094885  2 O  px         
-    39     -0.094885  3 O  px                21     -0.090927  2 O  px         
-    35     -0.090927  3 O  px                53      0.056025  4 C  px         
-    63      0.041452  5 C  px                49      0.026334  4 C  px         
+     7      1.381336  1 Na px                11     -0.862149  1 Na px         
+     3     -0.222578  1 Na px                25     -0.094881  2 O  px         
+    39     -0.094881  3 O  px                21     -0.090952  2 O  px         
+    35     -0.090952  3 O  px                53      0.055678  4 C  px         
+    63      0.041329  5 C  px                49      0.026631  4 C  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.014500D-01  Symmetry=b2
-              MO Center= -4.8D-16, -2.2D-15, -1.2D-01, r^2= 1.1D+01
+ Vector   31  Occ=0.000000D+00  E= 2.016477D-01  Symmetry=b2
+              MO Center=  5.8D-30,  2.2D-14, -1.1D-01, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76     -1.133933  6 H  s                 78      1.133933  7 H  s          
-     8      1.089732  1 Na py                68     -1.012881  5 C  py         
-    12     -0.655225  1 Na py                64     -0.299855  5 C  py         
-    54      0.179931  4 C  py                 4     -0.164466  1 Na py         
-    24      0.154881  2 O  s                 38     -0.154881  3 O  s          
+    76     -1.136109  6 H  s                 78      1.136109  7 H  s          
+     8      1.089491  1 Na py                68     -1.015679  5 C  py         
+    12     -0.655197  1 Na py                64     -0.300074  5 C  py         
+    54      0.182486  4 C  py                 4     -0.164357  1 Na py         
+    24      0.156615  2 O  s                 38     -0.156615  3 O  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.365005D-01  Symmetry=a1
-              MO Center= -3.9D-16, -9.0D-15, -1.2D+00, r^2= 8.0D+00
+ Vector   32  Occ=0.000000D+00  E= 2.365615D-01  Symmetry=a1
+              MO Center= -5.6D-16, -7.6D-15, -1.2D+00, r^2= 8.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.524331  1 Na pz                66     -1.142469  5 C  s          
-    52      1.036349  4 C  s                  6      0.919097  1 Na s          
-    13     -0.770461  1 Na pz                55      0.722094  4 C  pz         
-    69      0.674871  5 C  pz                10     -0.534059  1 Na s          
-    24     -0.322556  2 O  s                 38     -0.322556  3 O  s          
+     9      1.525015  1 Na pz                66     -1.143916  5 C  s          
+    52      1.028406  4 C  s                  6      0.929200  1 Na s          
+    13     -0.770616  1 Na pz                55      0.725584  4 C  pz         
+    69      0.673667  5 C  pz                10     -0.540311  1 Na s          
+    24     -0.320347  2 O  s                 38     -0.320347  3 O  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.867159D-01  Symmetry=a1
-              MO Center=  4.4D-16,  8.1D-16,  1.2D+00, r^2= 4.6D+00
+ Vector   33  Occ=0.000000D+00  E= 2.869157D-01  Symmetry=a1
+              MO Center=  4.7D-17,  3.6D-16,  1.2D+00, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.095921  4 C  s                 69      1.970377  5 C  pz         
-    66     -1.693773  5 C  s                 55      1.174701  4 C  pz         
-     9     -0.534861  1 Na pz                27     -0.354684  2 O  pz         
-    41     -0.354684  3 O  pz                24     -0.307684  2 O  s          
-    38     -0.307684  3 O  s                  6     -0.293815  1 Na s          
+    52      3.094877  4 C  s                 69      1.977730  5 C  pz         
+    66     -1.700346  5 C  s                 55      1.184627  4 C  pz         
+     9     -0.529187  1 Na pz                27     -0.353965  2 O  pz         
+    41     -0.353965  3 O  pz                24     -0.304698  2 O  s          
+    38     -0.304698  3 O  s                  6     -0.292979  1 Na s          
 
- Vector   34  Occ=0.000000D+00  E= 3.719550D-01  Symmetry=a1
-              MO Center=  1.9D-15, -1.2D-13, -3.6D-02, r^2= 3.8D+00
+ Vector   34  Occ=0.000000D+00  E= 3.722601D-01  Symmetry=a1
+              MO Center= -2.1D-16, -7.9D-14, -3.5D-02, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.977818  4 C  pz                52     -1.349188  4 C  s          
-    66     -1.084975  5 C  s                 69      1.042109  5 C  pz         
-    24      1.027062  2 O  s                 38      1.027062  3 O  s          
-    26      0.759175  2 O  py                40     -0.759175  3 O  py         
-    51      0.418639  4 C  pz                10      0.298229  1 Na s          
+    55      1.971282  4 C  pz                52     -1.351054  4 C  s          
+    66     -1.078721  5 C  s                 69      1.036875  5 C  pz         
+    24      1.025415  2 O  s                 38      1.025415  3 O  s          
+    26      0.758726  2 O  py                40     -0.758726  3 O  py         
+    51      0.418039  4 C  pz                10      0.296527  1 Na s          
 
- Vector   35  Occ=0.000000D+00  E= 3.833136D-01  Symmetry=b2
-              MO Center=  1.8D-16,  1.3D-13,  6.1D-01, r^2= 4.8D+00
+ Vector   35  Occ=0.000000D+00  E= 3.839163D-01  Symmetry=b2
+              MO Center= -1.2D-16,  9.0D-14,  6.0D-01, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.598597  4 C  py                24      1.561700  2 O  s          
-    38     -1.561700  3 O  s                 68     -1.013441  5 C  py         
-    76     -0.791951  6 H  s                 78      0.791951  7 H  s          
-    26      0.496161  2 O  py                40      0.496161  3 O  py         
-    27      0.466551  2 O  pz                41     -0.466551  3 O  pz         
+    54      2.596370  4 C  py                24      1.561270  2 O  s          
+    38     -1.561270  3 O  s                 68     -1.013772  5 C  py         
+    76     -0.790686  6 H  s                 78      0.790686  7 H  s          
+    26      0.496896  2 O  py                40      0.496896  3 O  py         
+    27      0.465646  2 O  pz                41     -0.465646  3 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.134267D-01  Symmetry=a2
-              MO Center=  7.8D-16,  8.9D-16, -2.0D+00, r^2= 2.8D+00
+ Vector   36  Occ=0.000000D+00  E= 4.135567D-01  Symmetry=a2
+              MO Center=  2.5D-16, -3.5D-16, -2.0D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.997232  1 Na d -2              21      0.093664  2 O  px         
-    35     -0.093664  3 O  px         
+    14      0.997264  1 Na d -2              21      0.093908  2 O  px         
+    35     -0.093908  3 O  px         
 
- Vector   37  Occ=0.000000D+00  E= 4.174735D-01  Symmetry=b1
-              MO Center=  7.4D-16,  2.8D-15, -1.8D+00, r^2= 3.1D+00
+ Vector   37  Occ=0.000000D+00  E= 4.176394D-01  Symmetry=b1
+              MO Center=  1.0D-15,  2.7D-15, -1.8D+00, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.960653  1 Na d  1              53     -0.257830  4 C  px         
-    49      0.224030  4 C  px                21      0.138730  2 O  px         
-    35      0.138730  3 O  px                25      0.100818  2 O  px         
-    39      0.100818  3 O  px                67      0.058490  5 C  px         
-    31     -0.028968  2 O  d  1              45     -0.028968  3 O  d  1       
+    17      0.961429  1 Na d  1              53     -0.254952  4 C  px         
+    49      0.222468  4 C  px                21      0.138881  2 O  px         
+    35      0.138881  3 O  px                25      0.100900  2 O  px         
+    39      0.100900  3 O  px                67      0.058001  5 C  px         
+    31     -0.028938  2 O  d  1              45     -0.028938  3 O  d  1       
 
- Vector   38  Occ=0.000000D+00  E= 4.201860D-01  Symmetry=a1
-              MO Center= -2.7D-17, -7.1D-15, -1.6D+00, r^2= 4.2D+00
+ Vector   38  Occ=0.000000D+00  E= 4.204103D-01  Symmetry=a1
+              MO Center= -1.4D-16, -7.6D-15, -1.6D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.920928  1 Na d  2              55      0.761860  4 C  pz         
-    69      0.698557  5 C  pz                66     -0.564584  5 C  s          
-    24      0.337346  2 O  s                 38      0.337346  3 O  s          
-    51      0.261933  4 C  pz                26      0.253398  2 O  py         
-    40     -0.253398  3 O  py                16      0.239812  1 Na d  0       
+    18      0.921112  1 Na d  2              55      0.760941  4 C  pz         
+    69      0.697294  5 C  pz                66     -0.563015  5 C  s          
+    24      0.336953  2 O  s                 38      0.336953  3 O  s          
+    51      0.261230  4 C  pz                26      0.253265  2 O  py         
+    40     -0.253265  3 O  py                16      0.239737  1 Na d  0       
 
- Vector   39  Occ=0.000000D+00  E= 5.372308D-01  Symmetry=b2
-              MO Center= -2.2D-16, -1.6D-14, -1.5D+00, r^2= 4.3D+00
+ Vector   39  Occ=0.000000D+00  E= 5.375454D-01  Symmetry=b2
+              MO Center=  8.8D-17, -1.8D-14, -1.5D+00, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.155018  1 Na d -1              54     -1.034809  4 C  py         
-     8      0.405976  1 Na py                27     -0.406412  2 O  pz         
-    41      0.406412  3 O  pz                24     -0.277890  2 O  s          
-    38      0.277890  3 O  s                 23     -0.246659  2 O  pz         
-    37      0.246659  3 O  pz                76      0.237723  6 H  s          
+    15      1.155894  1 Na d -1              54     -1.038206  4 C  py         
+     8      0.408177  1 Na py                27     -0.408308  2 O  pz         
+    41      0.408308  3 O  pz                24     -0.278513  2 O  s          
+    38      0.278513  3 O  s                 23     -0.247178  2 O  pz         
+    37      0.247178  3 O  pz                76      0.239418  6 H  s          
 
- Vector   40  Occ=0.000000D+00  E= 5.613756D-01  Symmetry=a1
-              MO Center=  7.6D-18,  2.9D-14, -1.2D+00, r^2= 4.2D+00
+ Vector   40  Occ=0.000000D+00  E= 5.616587D-01  Symmetry=a1
+              MO Center= -1.4D-16,  3.2D-14, -1.2D+00, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.102901  1 Na d  0               9      0.945624  1 Na pz         
-     6      0.713892  1 Na s                 69      0.691656  5 C  pz         
-    55      0.518588  4 C  pz                48     -0.409567  4 C  s          
-    18     -0.360448  1 Na d  2              27      0.298611  2 O  pz         
-    41      0.298611  3 O  pz                66     -0.276698  5 C  s          
+    16      1.104446  1 Na d  0               9      0.953791  1 Na pz         
+     6      0.720623  1 Na s                 69      0.700694  5 C  pz         
+    55      0.528601  4 C  pz                48     -0.409715  4 C  s          
+    18     -0.360944  1 Na d  2              27      0.299068  2 O  pz         
+    41      0.299068  3 O  pz                66     -0.280641  5 C  s          
 
- Vector   41  Occ=0.000000D+00  E= 5.902134D-01  Symmetry=b1
-              MO Center= -6.6D-17,  1.7D-16,  1.4D+00, r^2= 2.8D+00
+ Vector   41  Occ=0.000000D+00  E= 5.911405D-01  Symmetry=b1
+              MO Center= -9.1D-18, -2.3D-16,  1.5D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    63      0.882274  5 C  px                53     -0.696674  4 C  px         
-    67     -0.689801  5 C  px                49      0.580121  4 C  px         
-    17     -0.200984  1 Na d  1              11      0.144860  1 Na px         
-    25      0.065229  2 O  px                39      0.065229  3 O  px         
-    21      0.062725  2 O  px                35      0.062725  3 O  px         
+    63      0.886943  5 C  px                67     -0.697741  5 C  px         
+    53     -0.686071  4 C  px                49      0.574241  4 C  px         
+    17     -0.197665  1 Na d  1              11      0.144359  1 Na px         
+    25      0.063473  2 O  px                39      0.063473  3 O  px         
+    21      0.063106  2 O  px                35      0.063106  3 O  px         
 
- Vector   42  Occ=0.000000D+00  E= 5.966970D-01  Symmetry=a1
-              MO Center=  7.7D-16,  6.3D-15,  1.8D+00, r^2= 2.4D+00
+ Vector   42  Occ=0.000000D+00  E= 5.967651D-01  Symmetry=a1
+              MO Center= -9.4D-17,  4.6D-15,  1.8D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    69      1.483779  5 C  pz                52      0.989598  4 C  s          
-    65     -0.853040  5 C  pz                55      0.638490  4 C  pz         
-    51     -0.585855  4 C  pz                75     -0.297100  6 H  s          
-    77     -0.297100  7 H  s                 66     -0.204585  5 C  s          
-    76     -0.167667  6 H  s                 78     -0.167667  7 H  s          
+    69      1.470995  5 C  pz                52      0.981417  4 C  s          
+    65     -0.851502  5 C  pz                55      0.629685  4 C  pz         
+    51     -0.588759  4 C  pz                75     -0.297313  6 H  s          
+    77     -0.297313  7 H  s                 66     -0.193737  5 C  s          
+    76     -0.165702  6 H  s                 78     -0.165702  7 H  s          
 
- Vector   43  Occ=0.000000D+00  E= 6.423789D-01  Symmetry=b2
-              MO Center= -3.4D-17,  1.4D-14,  6.2D-01, r^2= 1.7D+00
+ Vector   43  Occ=0.000000D+00  E= 6.428890D-01  Symmetry=b2
+              MO Center= -1.2D-16,  1.7D-14,  6.2D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.223349  4 C  py                50     -1.048370  4 C  py         
-    24      0.445330  2 O  s                 38     -0.445330  3 O  s          
-    22     -0.253095  2 O  py                36     -0.253095  3 O  py         
-    68      0.218670  5 C  py                76      0.202557  6 H  s          
-    78     -0.202557  7 H  s                 57     -0.132770  4 C  d -1       
+    54      1.231523  4 C  py                50     -1.048069  4 C  py         
+    24      0.448981  2 O  s                 38     -0.448981  3 O  s          
+    22     -0.252960  2 O  py                36     -0.252960  3 O  py         
+    68      0.214468  5 C  py                76      0.200462  6 H  s          
+    78     -0.200462  7 H  s                 57     -0.132545  4 C  d -1       
 
- Vector   44  Occ=0.000000D+00  E= 6.770206D-01  Symmetry=b1
-              MO Center= -2.8D-16, -5.6D-16,  1.2D+00, r^2= 3.4D+00
+ Vector   44  Occ=0.000000D+00  E= 6.778758D-01  Symmetry=b1
+              MO Center= -1.9D-16, -5.4D-16,  1.2D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.520580  4 C  px                67     -1.119514  5 C  px         
-    49     -0.787398  4 C  px                63      0.653871  5 C  px         
-    17      0.330875  1 Na d  1              25     -0.198755  2 O  px         
-    39     -0.198755  3 O  px                 7     -0.171192  1 Na px         
-    59     -0.044973  4 C  d  1              28     -0.042932  2 O  d -2       
+    53      1.526257  4 C  px                67     -1.114723  5 C  px         
+    49     -0.791632  4 C  px                63      0.647559  5 C  px         
+    17      0.331753  1 Na d  1              25     -0.198947  2 O  px         
+    39     -0.198947  3 O  px                 7     -0.172048  1 Na px         
+    59     -0.044982  4 C  d  1              28     -0.043133  2 O  d -2       
 
- Vector   45  Occ=0.000000D+00  E= 7.001796D-01  Symmetry=a1
-              MO Center= -1.3D-15, -2.3D-14,  1.3D+00, r^2= 3.3D+00
+ Vector   45  Occ=0.000000D+00  E= 7.008201D-01  Symmetry=a1
+              MO Center= -5.4D-17, -2.3D-14,  1.3D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.522561  4 C  s                 48     -1.019695  4 C  s          
-    66      0.856703  5 C  s                 62     -0.841226  5 C  s          
-    75     -0.436540  6 H  s                 77     -0.436540  7 H  s          
-    16     -0.283765  1 Na d  0              65      0.285114  5 C  pz         
-    10     -0.275575  1 Na s                 13     -0.250000  1 Na pz         
+    52      1.513006  4 C  s                 48     -1.017828  4 C  s          
+    66      0.864586  5 C  s                 62     -0.841758  5 C  s          
+    75     -0.436585  6 H  s                 77     -0.436585  7 H  s          
+    65      0.287709  5 C  pz                16     -0.284771  1 Na d  0       
+    10     -0.275173  1 Na s                 13     -0.249473  1 Na pz         
 
- Vector   46  Occ=0.000000D+00  E= 8.407048D-01  Symmetry=b2
-              MO Center=  1.5D-17,  3.9D-15,  2.0D+00, r^2= 3.0D+00
+ Vector   46  Occ=0.000000D+00  E= 8.412194D-01  Symmetry=b2
+              MO Center=  2.8D-19,  3.8D-15,  2.0D+00, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    68      3.572657  5 C  py                54     -2.511592  4 C  py         
-    76      1.962815  6 H  s                 78     -1.962815  7 H  s          
-    64     -1.159681  5 C  py                24     -1.113723  2 O  s          
-    38      1.113723  3 O  s                 27     -0.403074  2 O  pz         
-    41      0.403074  3 O  pz                26     -0.337515  2 O  py         
+    68      3.571824  5 C  py                54     -2.504085  4 C  py         
+    76      1.963574  6 H  s                 78     -1.963574  7 H  s          
+    64     -1.160491  5 C  py                24     -1.109831  2 O  s          
+    38      1.109831  3 O  s                 27     -0.401728  2 O  pz         
+    41      0.401728  3 O  pz                26     -0.336868  2 O  py         
 
- Vector   47  Occ=0.000000D+00  E= 8.957917D-01  Symmetry=a1
-              MO Center=  4.4D-18,  2.1D-15,  5.1D-01, r^2= 4.3D+00
+ Vector   47  Occ=0.000000D+00  E= 8.969560D-01  Symmetry=a1
+              MO Center=  8.5D-17,  1.2D-13,  5.2D-01, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.586203  4 C  s                 55     -2.283015  4 C  pz         
-     9     -1.214097  1 Na pz                48     -1.159598  4 C  s          
-    24     -1.143022  2 O  s                 38     -1.143022  3 O  s          
-     6     -0.989022  1 Na s                 16     -0.796596  1 Na d  0       
-    66      0.684281  5 C  s                 26     -0.575546  2 O  py         
+    52      3.581463  4 C  s                 55     -2.271947  4 C  pz         
+     9     -1.215250  1 Na pz                48     -1.160983  4 C  s          
+    24     -1.136796  2 O  s                 38     -1.136796  3 O  s          
+     6     -0.991454  1 Na s                 16     -0.795248  1 Na d  0       
+    66      0.701972  5 C  s                 26     -0.569988  2 O  py         
 
- Vector   48  Occ=0.000000D+00  E= 9.404523D-01  Symmetry=b2
-              MO Center= -5.4D-16, -7.1D-13,  7.2D-01, r^2= 5.0D+00
+ Vector   48  Occ=0.000000D+00  E= 9.409554D-01  Symmetry=b2
+              MO Center=  2.0D-15, -8.6D-13,  7.2D-01, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      1.770174  4 C  py                26      0.917713  2 O  py         
-    40      0.917713  3 O  py                24      0.809647  2 O  s          
-    38     -0.809647  3 O  s                 68     -0.686449  5 C  py         
-    75     -0.538607  6 H  s                 77      0.538607  7 H  s          
-    27      0.498678  2 O  pz                41     -0.498678  3 O  pz         
+    54      1.770014  4 C  py                26      0.919359  2 O  py         
+    40      0.919359  3 O  py                24      0.808956  2 O  s          
+    38     -0.808956  3 O  s                 68     -0.688426  5 C  py         
+    75     -0.537191  6 H  s                 77      0.537191  7 H  s          
+    27      0.499387  2 O  pz                41     -0.499387  3 O  pz         
 
- Vector   49  Occ=0.000000D+00  E= 9.460485D-01  Symmetry=a1
-              MO Center=  1.2D-16,  6.3D-13,  1.3D+00, r^2= 4.9D+00
+ Vector   49  Occ=0.000000D+00  E= 9.461166D-01  Symmetry=a1
+              MO Center=  9.1D-18,  7.6D-13,  1.3D+00, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      3.201980  4 C  pz                69      1.585098  5 C  pz         
-    76     -1.047053  6 H  s                 78     -1.047053  7 H  s          
-     9      0.943039  1 Na pz                62     -0.928573  5 C  s          
-     6      0.853195  1 Na s                 16      0.661007  1 Na d  0       
-    51     -0.596969  4 C  pz                75      0.519527  6 H  s          
+    55      3.222842  4 C  pz                69      1.586301  5 C  pz         
+    76     -1.037703  6 H  s                 78     -1.037703  7 H  s          
+     9      0.955444  1 Na pz                62     -0.918722  5 C  s          
+     6      0.866130  1 Na s                 16      0.667791  1 Na d  0       
+    51     -0.601493  4 C  pz                75      0.515432  6 H  s          
 
- Vector   50  Occ=0.000000D+00  E= 9.609021D-01  Symmetry=a1
-              MO Center=  4.5D-16,  1.1D-13,  2.5D-01, r^2= 4.5D+00
+ Vector   50  Occ=0.000000D+00  E= 9.611162D-01  Symmetry=a1
+              MO Center=  5.0D-17,  9.5D-15,  2.6D-01, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.253313  4 C  s                 66     -1.829747  5 C  s          
-    26     -1.121788  2 O  py                40      1.121788  3 O  py         
-    62      0.808259  5 C  s                 22      0.573645  2 O  py         
-    24     -0.573669  2 O  s                 36     -0.573645  3 O  py         
-    38     -0.573669  3 O  s                 76      0.482876  6 H  s          
+    52      2.272560  4 C  s                 66     -1.828937  5 C  s          
+    26     -1.125676  2 O  py                40      1.125676  3 O  py         
+    62      0.819970  5 C  s                 24     -0.584655  2 O  s          
+    38     -0.584655  3 O  s                 22      0.572975  2 O  py         
+    36     -0.572975  3 O  py                76      0.491479  6 H  s          
 
- Vector   51  Occ=0.000000D+00  E= 9.909299D-01  Symmetry=a2
-              MO Center=  4.8D-16, -2.2D-14, -1.5D-02, r^2= 2.7D+00
+ Vector   51  Occ=0.000000D+00  E= 9.912155D-01  Symmetry=a2
+              MO Center= -2.0D-15, -1.3D-14, -1.5D-02, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.801371  2 O  px                39     -0.801371  3 O  px         
-    21     -0.680191  2 O  px                35      0.680191  3 O  px         
-    14      0.212410  1 Na d -2              70     -0.045350  5 C  d -2       
-    28     -0.031901  2 O  d -2              42     -0.031901  3 O  d -2       
+    25      0.801429  2 O  px                39     -0.801429  3 O  px         
+    21     -0.680192  2 O  px                35      0.680192  3 O  px         
+    14      0.212909  1 Na d -2              70     -0.045379  5 C  d -2       
+    28     -0.031948  2 O  d -2              42     -0.031948  3 O  d -2       
 
- Vector   52  Occ=0.000000D+00  E= 1.083457D+00  Symmetry=b2
-              MO Center=  4.7D-17, -1.4D-14,  9.0D-01, r^2= 3.7D+00
+ Vector   52  Occ=0.000000D+00  E= 1.084446D+00  Symmetry=b2
+              MO Center= -4.9D-17,  5.2D-14,  9.1D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.369295  4 C  py                68     -1.744079  5 C  py         
-    24      0.910695  2 O  s                 38     -0.910695  3 O  s          
-    75     -0.611883  6 H  s                 77      0.611883  7 H  s          
-    26     -0.468732  2 O  py                40     -0.468732  3 O  py         
-    22      0.406495  2 O  py                36      0.406495  3 O  py         
+    54      2.378727  4 C  py                68     -1.752891  5 C  py         
+    24      0.914497  2 O  s                 38     -0.914497  3 O  s          
+    75     -0.613059  6 H  s                 77      0.613059  7 H  s          
+    26     -0.465647  2 O  py                40     -0.465647  3 O  py         
+    22      0.405848  2 O  py                36      0.405848  3 O  py         
 
- Vector   53  Occ=0.000000D+00  E= 1.107163D+00  Symmetry=a1
-              MO Center=  2.2D-16, -2.1D-14,  1.3D+00, r^2= 3.8D+00
+ Vector   53  Occ=0.000000D+00  E= 1.107443D+00  Symmetry=a1
+              MO Center= -1.7D-16, -7.1D-14,  1.3D+00, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      6.543522  5 C  s                 55     -4.735942  4 C  pz         
-    52     -3.345573  4 C  s                 69     -1.885253  5 C  pz         
-    62     -1.564193  5 C  s                 48      1.028140  4 C  s          
-     9     -0.796530  1 Na pz                 6     -0.733982  1 Na s          
-    76     -0.639017  6 H  s                 78     -0.639017  7 H  s          
+    66      6.544372  5 C  s                 55     -4.736099  4 C  pz         
+    52     -3.342177  4 C  s                 69     -1.888552  5 C  pz         
+    62     -1.564827  5 C  s                 48      1.028830  4 C  s          
+     9     -0.800041  1 Na pz                 6     -0.738425  1 Na s          
+    76     -0.638332  6 H  s                 78     -0.638332  7 H  s          
 
- Vector   54  Occ=0.000000D+00  E= 1.117136D+00  Symmetry=b1
-              MO Center= -2.9D-16,  2.2D-14, -2.8D-02, r^2= 3.0D+00
+ Vector   54  Occ=0.000000D+00  E= 1.117389D+00  Symmetry=b1
+              MO Center=  1.2D-16,  1.4D-14, -2.8D-02, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.059057  2 O  px                39      1.059057  3 O  px         
-    53     -0.829537  4 C  px                21     -0.664963  2 O  px         
-    35     -0.664963  3 O  px                17      0.258257  1 Na d  1       
-     7     -0.196608  1 Na px                67      0.144615  5 C  px         
-    49      0.111905  4 C  px                28     -0.061632  2 O  d -2       
+    25      1.059189  2 O  px                39      1.059189  3 O  px         
+    53     -0.829686  4 C  px                21     -0.664903  2 O  px         
+    35     -0.664903  3 O  px                17      0.258207  1 Na d  1       
+     7     -0.197026  1 Na px                67      0.144225  5 C  px         
+    49      0.112334  4 C  px                28     -0.061903  2 O  d -2       
 
- Vector   55  Occ=0.000000D+00  E= 1.182730D+00  Symmetry=a1
-              MO Center=  3.5D-17, -1.9D-14,  1.9D-01, r^2= 3.5D+00
+ Vector   55  Occ=0.000000D+00  E= 1.182986D+00  Symmetry=a1
+              MO Center=  1.0D-17, -1.9D-14,  1.8D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.748792  4 C  s                 27     -1.244051  2 O  pz         
-    41     -1.244051  3 O  pz                 6     -0.904486  1 Na s          
-     9     -0.871924  1 Na pz                24     -0.698898  2 O  s          
-    38     -0.698898  3 O  s                 55     -0.633856  4 C  pz         
-    23      0.605303  2 O  pz                37      0.605303  3 O  pz         
+    52      1.763776  4 C  s                 27     -1.245693  2 O  pz         
+    41     -1.245693  3 O  pz                 6     -0.903692  1 Na s          
+     9     -0.869610  1 Na pz                24     -0.695026  2 O  s          
+    38     -0.695026  3 O  s                 55     -0.612536  4 C  pz         
+    23      0.605449  2 O  pz                37      0.605449  3 O  pz         
 
- Vector   56  Occ=0.000000D+00  E= 1.327973D+00  Symmetry=b2
-              MO Center= -1.4D-17,  1.9D-14, -1.1D-01, r^2= 3.8D+00
+ Vector   56  Occ=0.000000D+00  E= 1.328416D+00  Symmetry=b2
+              MO Center= -7.1D-17,  1.9D-14, -1.1D-01, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.411985  2 O  pz                41     -1.411985  3 O  pz         
-    54      1.144118  4 C  py                 8     -0.695484  1 Na py         
-    15     -0.666723  1 Na d -1              23     -0.650591  2 O  pz         
-    37      0.650591  3 O  pz                68      0.612922  5 C  py         
-    24      0.432124  2 O  s                 38     -0.432124  3 O  s          
+    27      1.412442  2 O  pz                41     -1.412442  3 O  pz         
+    54      1.142436  4 C  py                 8     -0.697355  1 Na py         
+    15     -0.667416  1 Na d -1              23     -0.650674  2 O  pz         
+    37      0.650674  3 O  pz                68      0.615894  5 C  py         
+    24      0.430386  2 O  s                 38     -0.430386  3 O  s          
 
- Vector   57  Occ=0.000000D+00  E= 1.397726D+00  Symmetry=b1
-              MO Center= -4.6D-17,  9.4D-14,  9.3D-01, r^2= 1.6D+00
+ Vector   57  Occ=0.000000D+00  E= 1.398282D+00  Symmetry=b1
+              MO Center=  4.3D-17,  9.5D-14,  9.3D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.626593  4 C  d  1              73     -0.500365  5 C  d  1       
-    53      0.248707  4 C  px                28      0.236711  2 O  d -2       
-    42     -0.236711  3 O  d -2              17      0.122932  1 Na d  1       
-    63      0.122033  5 C  px                25     -0.100903  2 O  px         
-    39     -0.100903  3 O  px                49     -0.101338  4 C  px         
+    59      0.626481  4 C  d  1              73     -0.500598  5 C  d  1       
+    53      0.248462  4 C  px                28      0.236583  2 O  d -2       
+    42     -0.236583  3 O  d -2              17      0.123589  1 Na d  1       
+    63      0.122203  5 C  px                49     -0.101378  4 C  px         
+    25     -0.099895  2 O  px                39     -0.099895  3 O  px         
 
- Vector   58  Occ=0.000000D+00  E= 1.446448D+00  Symmetry=a2
-              MO Center=  1.5D-17, -3.1D-14,  3.6D-01, r^2= 1.5D+00
+ Vector   58  Occ=0.000000D+00  E= 1.446784D+00  Symmetry=a2
+              MO Center=  2.1D-16, -3.4D-14,  3.6D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      0.605333  4 C  d -2              28     -0.290913  2 O  d -2       
-    42     -0.290913  3 O  d -2              31      0.261747  2 O  d  1       
-    45     -0.261747  3 O  d  1              70      0.216595  5 C  d -2       
-    25      0.136997  2 O  px                39     -0.136997  3 O  px         
-    14      0.084265  1 Na d -2              21      0.055323  2 O  px         
+    56      0.605179  4 C  d -2              28     -0.291160  2 O  d -2       
+    42     -0.291160  3 O  d -2              31      0.261622  2 O  d  1       
+    45     -0.261622  3 O  d  1              70      0.216714  5 C  d -2       
+    25      0.136928  2 O  px                39     -0.136928  3 O  px         
+    14      0.084417  1 Na d -2              21      0.055275  2 O  px         
 
- Vector   59  Occ=0.000000D+00  E= 1.710750D+00  Symmetry=a2
-              MO Center=  1.5D-16,  4.6D-15,  1.9D+00, r^2= 9.2D-01
+ Vector   59  Occ=0.000000D+00  E= 1.711102D+00  Symmetry=a2
+              MO Center=  1.2D-16,  4.6D-15,  1.9D+00, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    70      0.969543  5 C  d -2              28      0.128305  2 O  d -2       
-    42      0.128305  3 O  d -2              31     -0.082153  2 O  d  1       
-    45      0.082153  3 O  d  1              56     -0.071520  4 C  d -2       
-    21     -0.052018  2 O  px                35      0.052018  3 O  px         
-    25      0.046020  2 O  px                39     -0.046020  3 O  px         
+    70      0.969505  5 C  d -2              28      0.128487  2 O  d -2       
+    42      0.128487  3 O  d -2              31     -0.082075  2 O  d  1       
+    45      0.082075  3 O  d  1              56     -0.071532  4 C  d -2       
+    21     -0.052055  2 O  px                35      0.052055  3 O  px         
+    25      0.046091  2 O  px                39     -0.046091  3 O  px         
 
- Vector   60  Occ=0.000000D+00  E= 1.736047D+00  Symmetry=a1
-              MO Center=  1.3D-16, -6.6D-14, -2.2D-01, r^2= 2.8D+00
+ Vector   60  Occ=0.000000D+00  E= 1.736382D+00  Symmetry=a1
+              MO Center=  1.4D-16, -4.4D-14, -2.2D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.536680  2 O  s                 38      2.536680  3 O  s          
-    55      1.613832  4 C  pz                20     -1.144162  2 O  s          
-    34     -1.144162  3 O  s                 52     -1.064332  4 C  s          
-    26      0.939076  2 O  py                40     -0.939076  3 O  py         
-     9     -0.851873  1 Na pz                 6     -0.805049  1 Na s          
+    24      2.539238  2 O  s                 38      2.539238  3 O  s          
+    55      1.604133  4 C  pz                20     -1.146300  2 O  s          
+    34     -1.146300  3 O  s                 52     -1.072957  4 C  s          
+    26      0.939470  2 O  py                40     -0.939470  3 O  py         
+     9     -0.853929  1 Na pz                 6     -0.807618  1 Na s          
 
- Vector   61  Occ=0.000000D+00  E= 1.777716D+00  Symmetry=a1
-              MO Center= -1.7D-17,  8.0D-14,  6.5D-01, r^2= 2.0D+00
+ Vector   61  Occ=0.000000D+00  E= 1.778688D+00  Symmetry=a1
+              MO Center=  3.6D-17,  7.5D-14,  6.5D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.542842  4 C  s                 66     -1.335418  5 C  s          
-    55      1.050797  4 C  pz                24     -0.775748  2 O  s          
-    38     -0.775748  3 O  s                 48     -0.634917  4 C  s          
-    27     -0.458912  2 O  pz                41     -0.458912  3 O  pz         
-    58      0.440904  4 C  d  0              20      0.399943  2 O  s          
+    52      2.541876  4 C  s                 66     -1.340875  5 C  s          
+    55      1.061214  4 C  pz                24     -0.762185  2 O  s          
+    38     -0.762185  3 O  s                 48     -0.638032  4 C  s          
+    27     -0.461648  2 O  pz                41     -0.461648  3 O  pz         
+    58      0.441784  4 C  d  0              20      0.393701  2 O  s          
 
- Vector   62  Occ=0.000000D+00  E= 1.834547D+00  Symmetry=b2
-              MO Center= -9.7D-17,  2.1D-13,  1.5D-01, r^2= 2.0D+00
+ Vector   62  Occ=0.000000D+00  E= 1.834780D+00  Symmetry=b2
+              MO Center= -1.0D-17,  2.1D-13,  1.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.556815  2 O  d  0              44     -0.556815  3 O  d  0       
-    57     -0.483259  4 C  d -1              68      0.468692  5 C  py         
-    24      0.389753  2 O  s                 38     -0.389753  3 O  s          
-    22      0.277851  2 O  py                36      0.277851  3 O  py         
-    15      0.260109  1 Na d -1               8      0.224730  1 Na py         
+    30      0.556771  2 O  d  0              44     -0.556771  3 O  d  0       
+    57     -0.483051  4 C  d -1              68      0.474562  5 C  py         
+    24      0.382712  2 O  s                 38     -0.382712  3 O  s          
+    22      0.278282  2 O  py                36      0.278282  3 O  py         
+    15      0.259528  1 Na d -1               8      0.224652  1 Na py         
 
- Vector   63  Occ=0.000000D+00  E= 1.861409D+00  Symmetry=a2
-              MO Center=  1.1D-15,  3.8D-12, -3.9D-02, r^2= 1.9D+00
+ Vector   63  Occ=0.000000D+00  E= 1.861745D+00  Symmetry=a2
+              MO Center=  9.8D-16,  3.6D-12, -3.8D-02, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.547368  2 O  d  1              45     -0.547368  3 O  d  1       
-    28      0.452275  2 O  d -2              42      0.452275  3 O  d -2       
-    14      0.112229  1 Na d -2              25      0.079073  2 O  px         
-    39     -0.079073  3 O  px                21     -0.052279  2 O  px         
-    35      0.052279  3 O  px                70     -0.031602  5 C  d -2       
+    31      0.547611  2 O  d  1              45     -0.547611  3 O  d  1       
+    28      0.451995  2 O  d -2              42      0.451995  3 O  d -2       
+    14      0.112616  1 Na d -2              25      0.079152  2 O  px         
+    39     -0.079152  3 O  px                21     -0.052282  2 O  px         
+    35      0.052282  3 O  px                70     -0.031739  5 C  d -2       
 
- Vector   64  Occ=0.000000D+00  E= 1.872269D+00  Symmetry=b1
-              MO Center= -6.0D-17, -3.8D-12,  2.6D-01, r^2= 2.4D+00
+ Vector   64  Occ=0.000000D+00  E= 1.872806D+00  Symmetry=b1
+              MO Center= -2.0D-17, -3.6D-12,  2.6D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.618266  2 O  d  1              45      0.618266  3 O  d  1       
-    73      0.406665  5 C  d  1              28      0.213633  2 O  d -2       
-    42     -0.213633  3 O  d -2              17      0.188187  1 Na d  1       
-    67      0.127187  5 C  px                 7     -0.124508  1 Na px         
-    59      0.100044  4 C  d  1              53     -0.095785  4 C  px         
+    31      0.618591  2 O  d  1              45      0.618591  3 O  d  1       
+    73      0.406040  5 C  d  1              28      0.213376  2 O  d -2       
+    42     -0.213376  3 O  d -2              17      0.188634  1 Na d  1       
+    67      0.126891  5 C  px                 7     -0.124909  1 Na px         
+    59      0.100252  4 C  d  1              53     -0.095058  4 C  px         
 
- Vector   65  Occ=0.000000D+00  E= 1.898664D+00  Symmetry=b2
-              MO Center= -9.1D-16,  4.9D-14,  8.1D-02, r^2= 2.5D+00
+ Vector   65  Occ=0.000000D+00  E= 1.898926D+00  Symmetry=b2
+              MO Center= -8.7D-16,  2.9D-14,  7.9D-02, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      3.364042  4 C  py                24      3.175439  2 O  s          
-    38     -3.175439  3 O  s                 68     -1.540173  5 C  py         
-    20     -1.134429  2 O  s                 34      1.134429  3 O  s          
-    26      0.743734  2 O  py                40      0.743734  3 O  py         
-    76     -0.529001  6 H  s                 78      0.529001  7 H  s          
+    54      3.357047  4 C  py                24      3.171892  2 O  s          
+    38     -3.171892  3 O  s                 68     -1.536737  5 C  py         
+    20     -1.133738  2 O  s                 34      1.133738  3 O  s          
+    26      0.743132  2 O  py                40      0.743132  3 O  py         
+    76     -0.527673  6 H  s                 78      0.527673  7 H  s          
 
- Vector   66  Occ=0.000000D+00  E= 1.953462D+00  Symmetry=a1
-              MO Center=  1.8D-16, -4.9D-14,  3.5D-01, r^2= 2.4D+00
+ Vector   66  Occ=0.000000D+00  E= 1.953747D+00  Symmetry=a1
+              MO Center=  1.4D-16, -1.0D-13,  3.5D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      2.208781  4 C  pz                52     -1.871035  4 C  s          
-    24      0.984912  2 O  s                 38      0.984912  3 O  s          
-    66     -0.889245  5 C  s                  9      0.788942  1 Na pz         
-     6      0.728807  1 Na s                 30     -0.508389  2 O  d  0       
-    44     -0.508389  3 O  d  0              26      0.498409  2 O  py         
+    55      2.212827  4 C  pz                52     -1.871678  4 C  s          
+    24      0.986422  2 O  s                 38      0.986422  3 O  s          
+    66     -0.889717  5 C  s                  9      0.789479  1 Na pz         
+     6      0.730014  1 Na s                 30     -0.508570  2 O  d  0       
+    44     -0.508570  3 O  d  0              26      0.499605  2 O  py         
 
- Vector   67  Occ=0.000000D+00  E= 2.000761D+00  Symmetry=b2
-              MO Center= -8.6D-18, -8.7D-14,  3.3D-01, r^2= 2.3D+00
+ Vector   67  Occ=0.000000D+00  E= 2.000878D+00  Symmetry=b2
+              MO Center= -7.3D-18, -1.6D-14,  3.3D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.355606  4 C  py                24      1.503088  2 O  s          
-    38     -1.503088  3 O  s                 68     -0.949662  5 C  py         
-    27      0.621526  2 O  pz                41     -0.621526  3 O  pz         
-    32      0.462976  2 O  d  2              46     -0.462976  3 O  d  2       
-    71      0.414764  5 C  d -1              57     -0.409635  4 C  d -1       
+    54      2.365462  4 C  py                24      1.511082  2 O  s          
+    38     -1.511082  3 O  s                 68     -0.954759  5 C  py         
+    27      0.622787  2 O  pz                41     -0.622787  3 O  pz         
+    32      0.462724  2 O  d  2              46     -0.462724  3 O  d  2       
+    71      0.415669  5 C  d -1              57     -0.409651  4 C  d -1       
 
- Vector   68  Occ=0.000000D+00  E= 2.079324D+00  Symmetry=a1
-              MO Center=  8.5D-17, -1.0D-13,  1.1D+00, r^2= 2.2D+00
+ Vector   68  Occ=0.000000D+00  E= 2.079975D+00  Symmetry=a1
+              MO Center=  7.2D-17, -1.1D-13,  1.1D+00, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      1.398374  5 C  s                 55     -0.832058  4 C  pz         
-    74     -0.694819  5 C  d  2              24     -0.557194  2 O  s          
-    38     -0.557194  3 O  s                 62     -0.462968  5 C  s          
-    60     -0.408790  4 C  d  2              69     -0.398254  5 C  pz         
-    75     -0.365797  6 H  s                 77     -0.365797  7 H  s          
+    66      1.402962  5 C  s                 55     -0.839437  4 C  pz         
+    74     -0.693839  5 C  d  2              24     -0.559328  2 O  s          
+    38     -0.559328  3 O  s                 62     -0.463185  5 C  s          
+    60     -0.410261  4 C  d  2              69     -0.402309  5 C  pz         
+    75     -0.365346  6 H  s                 77     -0.365346  7 H  s          
 
- Vector   69  Occ=0.000000D+00  E= 2.096221D+00  Symmetry=b1
-              MO Center=  5.7D-18, -2.1D-14,  8.7D-01, r^2= 2.3D+00
+ Vector   69  Occ=0.000000D+00  E= 2.096715D+00  Symmetry=b1
+              MO Center= -1.8D-17, -2.2D-14,  8.7D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.701669  5 C  d  1              53     -0.601632  4 C  px         
-    28      0.418544  2 O  d -2              42     -0.418544  3 O  d -2       
-    31     -0.382908  2 O  d  1              45     -0.382908  3 O  d  1       
-    25      0.326611  2 O  px                39      0.326611  3 O  px         
-    67      0.275987  5 C  px                49     -0.243410  4 C  px         
+    73      0.701625  5 C  d  1              53     -0.602351  4 C  px         
+    28      0.419139  2 O  d -2              42     -0.419139  3 O  d -2       
+    31     -0.382448  2 O  d  1              45     -0.382448  3 O  d  1       
+    25      0.326937  2 O  px                39      0.326937  3 O  px         
+    67      0.276162  5 C  px                49     -0.243304  4 C  px         
 
- Vector   70  Occ=0.000000D+00  E= 2.119899D+00  Symmetry=b2
-              MO Center= -1.6D-17,  2.9D-14,  1.4D+00, r^2= 2.4D+00
+ Vector   70  Occ=0.000000D+00  E= 2.119764D+00  Symmetry=b2
+              MO Center= -4.3D-17,  1.7D-14,  1.4D+00, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      2.097824  4 C  py                24      1.562889  2 O  s          
-    38     -1.562889  3 O  s                 68     -1.346141  5 C  py         
-    71     -0.762220  5 C  d -1              75     -0.641078  6 H  s          
-    77      0.641078  7 H  s                 20     -0.503324  2 O  s          
-    34      0.503324  3 O  s                 27      0.472920  2 O  pz         
+    54      2.101350  4 C  py                24      1.565107  2 O  s          
+    38     -1.565107  3 O  s                 68     -1.350282  5 C  py         
+    71     -0.762102  5 C  d -1              75     -0.641228  6 H  s          
+    77      0.641228  7 H  s                 20     -0.503637  2 O  s          
+    34      0.503637  3 O  s                 27      0.473026  2 O  pz         
 
- Vector   71  Occ=0.000000D+00  E= 2.198104D+00  Symmetry=a1
-              MO Center=  7.5D-17, -5.1D-14,  1.4D+00, r^2= 1.9D+00
+ Vector   71  Occ=0.000000D+00  E= 2.199113D+00  Symmetry=a1
+              MO Center=  6.9D-17, -4.5D-14,  1.4D+00, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      1.188759  4 C  pz                69      0.745471  5 C  pz         
-    74     -0.673124  5 C  d  2              66     -0.598244  5 C  s          
-    72     -0.564493  5 C  d  0              24      0.500001  2 O  s          
-    38      0.500001  3 O  s                 60      0.446910  4 C  d  2       
-    75     -0.369862  6 H  s                 77     -0.369862  7 H  s          
+    55      1.186018  4 C  pz                69      0.742225  5 C  pz         
+    74     -0.674470  5 C  d  2              66     -0.594699  5 C  s          
+    72     -0.564645  5 C  d  0              24      0.499421  2 O  s          
+    38      0.499421  3 O  s                 60      0.445712  4 C  d  2       
+    75     -0.371099  6 H  s                 77     -0.371099  7 H  s          
 
- Vector   72  Occ=0.000000D+00  E= 2.474373D+00  Symmetry=a1
-              MO Center=  3.7D-16, -1.7D-15,  1.2D+00, r^2= 1.8D+00
+ Vector   72  Occ=0.000000D+00  E= 2.474794D+00  Symmetry=a1
+              MO Center=  3.5D-16, -6.0D-16,  1.2D+00, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    66      3.110687  5 C  s                 52     -2.479414  4 C  s          
-    55     -2.250834  4 C  pz                69     -1.455667  5 C  pz         
-    72      0.863035  5 C  d  0              60      0.612035  4 C  d  2       
-    58     -0.501183  4 C  d  0              48      0.420814  4 C  s          
-    51     -0.378931  4 C  pz                65     -0.340122  5 C  pz         
+    66      3.112178  5 C  s                 52     -2.482424  4 C  s          
+    55     -2.249701  4 C  pz                69     -1.455867  5 C  pz         
+    72      0.862748  5 C  d  0              60      0.612141  4 C  d  2       
+    58     -0.501642  4 C  d  0              48      0.421671  4 C  s          
+    51     -0.379570  4 C  pz                65     -0.340618  5 C  pz         
 
- Vector   73  Occ=0.000000D+00  E= 2.505869D+00  Symmetry=b1
-              MO Center= -2.6D-16, -3.4D-14,  5.2D-01, r^2= 1.7D+00
+ Vector   73  Occ=0.000000D+00  E= 2.506118D+00  Symmetry=b1
+              MO Center= -2.4D-16, -3.5D-14,  5.3D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59      0.891514  4 C  d  1              28     -0.584036  2 O  d -2       
-    42      0.584036  3 O  d -2              73      0.455226  5 C  d  1       
-    25     -0.283330  2 O  px                39     -0.283330  3 O  px         
-    53      0.210428  4 C  px                49      0.185116  4 C  px         
-    17     -0.068831  1 Na d  1              63      0.060518  5 C  px         
+    59      0.891556  4 C  d  1              28     -0.583661  2 O  d -2       
+    42      0.583661  3 O  d -2              73      0.455791  5 C  d  1       
+    25     -0.283126  2 O  px                39     -0.283126  3 O  px         
+    53      0.209907  4 C  px                49      0.184692  4 C  px         
+    17     -0.068863  1 Na d  1              63      0.060598  5 C  px         
 
- Vector   74  Occ=0.000000D+00  E= 2.668206D+00  Symmetry=a2
-              MO Center=  1.0D-16, -3.6D-15,  3.2D-01, r^2= 1.6D+00
+ Vector   74  Occ=0.000000D+00  E= 2.668539D+00  Symmetry=a2
+              MO Center=  7.9D-17, -1.7D-15,  3.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    56      1.035330  4 C  d -2              28      0.548897  2 O  d -2       
-    42      0.548897  3 O  d -2              31     -0.422827  2 O  d  1       
-    45      0.422827  3 O  d  1              25      0.251584  2 O  px         
-    39     -0.251584  3 O  px                70     -0.112273  5 C  d -2       
+    56      1.035318  4 C  d -2              28      0.548928  2 O  d -2       
+    42      0.548928  3 O  d -2              31     -0.422539  2 O  d  1       
+    45      0.422539  3 O  d  1              25      0.251575  2 O  px         
+    39     -0.251575  3 O  px                70     -0.112350  5 C  d -2       
 
- Vector   75  Occ=0.000000D+00  E= 2.812678D+00  Symmetry=b2
-              MO Center= -3.9D-17,  9.6D-14,  5.4D-01, r^2= 2.1D+00
+ Vector   75  Occ=0.000000D+00  E= 2.812805D+00  Symmetry=b2
+              MO Center= -2.1D-17,  1.1D-13,  5.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      2.294601  2 O  s                 38     -2.294601  3 O  s          
-    54      2.118966  4 C  py                27      0.913147  2 O  pz         
-    41     -0.913147  3 O  pz                50      0.864153  4 C  py         
-    20     -0.838281  2 O  s                 34      0.838281  3 O  s          
-    26      0.818518  2 O  py                40      0.818518  3 O  py         
+    24      2.295831  2 O  s                 38     -2.295831  3 O  s          
+    54      2.121635  4 C  py                27      0.913614  2 O  pz         
+    41     -0.913614  3 O  pz                50      0.864182  4 C  py         
+    20     -0.838458  2 O  s                 34      0.838458  3 O  s          
+    26      0.818968  2 O  py                40      0.818968  3 O  py         
 
- Vector   76  Occ=0.000000D+00  E= 2.941555D+00  Symmetry=a1
-              MO Center= -1.2D-17, -4.9D-13,  1.7D-01, r^2= 2.2D+00
+ Vector   76  Occ=0.000000D+00  E= 2.942002D+00  Symmetry=a1
+              MO Center= -1.4D-17, -3.3D-13,  1.7D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -2.597525  4 C  s                 24      2.494595  2 O  s          
-    38      2.494595  3 O  s                 55      1.715526  4 C  pz         
-    26      1.439018  2 O  py                40     -1.439018  3 O  py         
-    48     -1.379242  4 C  s                 32     -0.721076  2 O  d  2       
-    46     -0.721076  3 O  d  2              20     -0.715546  2 O  s          
+    52     -2.598805  4 C  s                 24      2.494726  2 O  s          
+    38      2.494726  3 O  s                 55      1.717664  4 C  pz         
+    26      1.439519  2 O  py                40     -1.439519  3 O  py         
+    48     -1.377683  4 C  s                 32     -0.721093  2 O  d  2       
+    46     -0.721093  3 O  d  2              20     -0.715893  2 O  s          
 
- Vector   77  Occ=0.000000D+00  E= 3.003950D+00  Symmetry=b2
-              MO Center=  7.0D-17,  3.1D-13,  4.9D-01, r^2= 2.1D+00
+ Vector   77  Occ=0.000000D+00  E= 3.003921D+00  Symmetry=b2
+              MO Center=  5.7D-17,  1.3D-13,  4.9D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.878825  2 O  s                 38     -1.878825  3 O  s          
-    54      1.509265  4 C  py                57     -1.160528  4 C  d -1       
-    50      1.126635  4 C  py                26      0.913816  2 O  py         
-    40      0.913816  3 O  py                32     -0.614103  2 O  d  2       
-    46      0.614103  3 O  d  2              68     -0.575114  5 C  py         
+    24      1.876618  2 O  s                 38     -1.876618  3 O  s          
+    54      1.507516  4 C  py                57     -1.160510  4 C  d -1       
+    50      1.126103  4 C  py                26      0.913329  2 O  py         
+    40      0.913329  3 O  py                32     -0.614135  2 O  d  2       
+    46      0.614135  3 O  d  2              68     -0.574448  5 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 3.116423D+00  Symmetry=a1
-              MO Center= -3.0D-17,  5.8D-14,  3.7D-01, r^2= 1.8D+00
+ Vector   78  Occ=0.000000D+00  E= 3.116547D+00  Symmetry=a1
+              MO Center= -3.0D-17,  4.5D-14,  3.7D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      1.055579  4 C  s                 58     -1.001111  4 C  d  0       
-    60     -0.912783  4 C  d  2              24     -0.773366  2 O  s          
-    38     -0.773366  3 O  s                 29     -0.742111  2 O  d -1       
-    43      0.742111  3 O  d -1              27     -0.624020  2 O  pz         
-    41     -0.624020  3 O  pz                48      0.599174  4 C  s          
+    52      1.059883  4 C  s                 58     -1.000650  4 C  d  0       
+    60     -0.913390  4 C  d  2              24     -0.775362  2 O  s          
+    38     -0.775362  3 O  s                 29     -0.742291  2 O  d -1       
+    43      0.742291  3 O  d -1              27     -0.624093  2 O  pz         
+    41     -0.624093  3 O  pz                48      0.598853  4 C  s          
 
 
    alpha - beta orbital overlaps 
@@ -20675,12 +20928,12 @@ task dft optimize
 
    alpha     31     32     33     34     35     36     37     38     39     40
     beta     31     32     33     34     35     36     37     38     39     41
- overlap   0.997  0.994  0.994  1.000  1.000  1.000  1.000  1.000  1.000  0.961
+ overlap   0.997  0.994  0.994  1.000  1.000  1.000  1.000  1.000  1.000  0.962
 
 
    alpha     41     42     43     44     45     46     47     48     49     50
     beta     40     42     43     44     45     46     47     49     48     50
- overlap   0.997  0.995  1.000  0.964  0.998  1.000  0.997  0.967  1.000  0.970
+ overlap   0.996  0.995  1.000  0.965  0.998  1.000  0.997  0.966  1.000  0.969
 
 
    alpha     51     52     53     54     55     56     57     58     59     60
@@ -20705,13 +20958,13 @@ task dft optimize
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.20689938
+ x =   0.00000000 y =   0.00000000 z =  -0.20561704
 
  moments of inertia (a.u.)
  ------------------
-         725.850508896748           0.000000000000           0.000000000000
-           0.000000000000         574.629416659756           0.000000000000
-           0.000000000000           0.000000000000         151.221092236992
+         725.110316561979           0.000000000000           0.000000000000
+           0.000000000000         573.806096198856           0.000000000000
+           0.000000000000           0.000000000000         151.304220363123
 
      Multipole analysis of the density
      ---------------------------------
@@ -20721,20 +20974,34 @@ task dft optimize
      0   0 0 0     -0.000000    -21.000000    -20.000000     41.000000
 
      1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 0 1     -2.517931     -2.133259      1.205939     -1.590612
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -2.512594     -2.154816      1.185446     -1.543223
 
-     2   2 0 0    -20.401750    -11.226737     -9.175012      0.000000
+     2   2 0 0    -20.399321    -11.225615     -9.173705      0.000000
      2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
      2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0    -26.399303    -53.148788    -51.981087     78.730571
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -4.492270   -162.219970   -148.565366    306.293066
+     2   0 2 0    -26.413456    -53.177981    -52.011675     78.776200
+     2   0 1 1     -0.000000      0.000000     -0.000000      0.000000
+     2   0 0 2     -4.563863   -162.037524   -148.379707    305.853367
+
+
+------------------------------------------------------------
+EAF file 0: "./cosmo_h2cco2na_dat.aoints.0" size=1048576 bytes
+------------------------------------------------------------
+               write      read    awrite     aread      wait
+               -----      ----    ------     -----      ----
+     calls:        2         1         0         1         1
+   data(b): 1.05e+06  5.24e+05  0.00e+00  5.24e+05
+   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
+rate(mb/s): 0.00e+00  0.00e+00
+------------------------------------------------------------
+
+
+ Parallel integral file used      31 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-2.4D-06 hess= 1.0D-06 energy=   -390.213815 mode=accept  
- new step= 1.00                   predicted energy=   -390.213815
-  no constraints, skipping    0.0000000000000000     
+     step= 1.00 grad=-2.4D-06 hess= 1.0D-06 energy=   -390.213867 mode=accept  
+ new step= 1.00                   predicted energy=   -390.213867
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -20751,13 +21018,13 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 na                  11.0000     0.00000000     0.00000000    -2.00382587
-    2 o                    8.0000     0.00000000    -1.12635063    -0.00365618
-    3 o                    8.0000     0.00000000     1.12635063    -0.00365618
-    4 c                    6.0000     0.00000000     0.00000000     0.59964620
-    5 c                    6.0000     0.00000000     0.00000000     2.06981126
-    6 h                    1.0000     0.00000000    -0.93492154     2.62106162
-    7 h                    1.0000     0.00000000     0.93492154     2.62106162
+    1 na                  11.0000     0.00000000     0.00000000    -2.00147619
+    2 o                    8.0000     0.00000000    -1.12664162    -0.00345403
+    3 o                    8.0000     0.00000000     1.12664162    -0.00345403
+    4 c                    6.0000     0.00000000     0.00000000     0.59966040
+    5 c                    6.0000     0.00000000     0.00000000     2.06954707
+    6 h                    1.0000     0.00000000    -0.93553312     2.61980962
+    7 h                    1.0000     0.00000000     0.93553312     2.61980962
 
       Atomic Mass 
       ----------- 
@@ -20768,13 +21035,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)     169.0475504660
+ Effective nuclear repulsion energy (a.u.)     169.0963393433
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -1.5906115412
+     0.0000000000     0.0000000000    -1.5432228853
 
       Symmetry information
       --------------------
@@ -20827,33 +21094,18 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 11.000  1.755
-    2  8.000  1.720
-    3  8.000  1.720
-    4  6.000  2.000
-    5  6.000  2.000
-    6  1.000  1.300
-    7  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -3.78668182     1.755
-     2    0.00000000   -2.12849406   -0.00690918     1.720
-     3    0.00000000    2.12849406   -0.00690918     1.720
-     4    0.00000000    0.00000000    1.13316701     2.000
-     5    0.00000000    0.00000000    3.91137613     2.000
-     6    0.00000000   -1.76674553    4.95308827     1.300
-     7    0.00000000    1.76674553    4.95308827     1.300
+     1    0.00000000    0.00000000   -3.78224158     1.755
+     2    0.00000000   -2.12904396   -0.00652716     1.720
+     3    0.00000000    2.12904396   -0.00652716     1.720
+     4    0.00000000    0.00000000    1.13319385     2.000
+     5    0.00000000    0.00000000    3.91087689     2.000
+     6    0.00000000   -1.76790125    4.95072233     1.300
+     7    0.00000000    1.76790125    4.95072233     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -20866,16 +21118,31 @@ task dft optimize
     6 (     16,     0 )       0
     7 (     16,     0 )       0
  number of -cosmo- surface points =      116
- molecular surface =    108.467 angstrom**2
- molecular volume  =     64.395 angstrom**3
+ molecular surface =    108.420 angstrom**2
+ molecular volume  =     64.367 angstrom**3
  G(cav/disp)       =      1.402 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 11.000  1.755
+    2  8.000  1.720
+    3  8.000  1.720
+    4  6.000  2.000
+    5  6.000  2.000
+    6  1.000  1.300
+    7  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
 
   The DFT is already converged 
 
-         Total DFT energy =   -390.213814628976
+         Total DFT energy =   -390.213866882431
 
 
             General Information
@@ -20889,7 +21156,7 @@ task dft optimize
           Charge           :     0
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    78
                      number of shells:    36
           Convergence on energy requested:  1.00D-06
@@ -20932,7 +21199,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -20960,26 +21227,26 @@ task dft optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 na      0.000000   0.000000  -3.786682    0.000000   0.000000  -0.000033
-   2 o       0.000000  -2.128494  -0.006909    0.000000   0.000027  -0.000125
-   3 o       0.000000   2.128494  -0.006909    0.000000  -0.000027  -0.000125
-   4 c       0.000000   0.000000   1.133167    0.000000   0.000000   0.000313
-   5 c       0.000000   0.000000   3.911376    0.000000   0.000000  -0.000040
-   6 h       0.000000  -1.766746   4.953088    0.000000  -0.000014   0.000005
-   7 h       0.000000   1.766746   4.953088    0.000000   0.000014   0.000005
+   1 na      0.000000   0.000000  -3.782242    0.000000   0.000000  -0.000023
+   2 o       0.000000  -2.129044  -0.006527    0.000000   0.000003  -0.000118
+   3 o       0.000000   2.129044  -0.006527    0.000000  -0.000003  -0.000118
+   4 c       0.000000   0.000000   1.133194    0.000000   0.000000   0.000294
+   5 c       0.000000   0.000000   3.910877    0.000000   0.000000  -0.000045
+   6 h       0.000000  -1.767901   4.950722    0.000000  -0.000031   0.000006
+   7 h       0.000000   1.767901   4.950722    0.000000   0.000031   0.000006
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.20   |       3.20   |
+                 |  CPU   |       0.02   |       1.81   |
                  ----------------------------------------
-                 |  WALL  |       0.20   |       3.22   |
+                 |  WALL  |       0.02   |       1.81   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5    -390.21381463 -1.4D-06  0.00006  0.00002  0.00067  0.00168    129.1
+@    5    -390.21386688 -1.3D-06  0.00006  0.00002  0.00040  0.00078     47.0
                                      ok       ok       ok       ok  
 
 
@@ -20991,27 +21258,27 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       2.29551   -0.00000
-    2 Stretch                  1     3                       2.29551   -0.00000
-    3 Stretch                  1     4                       2.60347    0.00004
-    4 Stretch                  2     4                       1.27775    0.00004
-    5 Stretch                  3     4                       1.27775    0.00004
-    6 Stretch                  4     5                       1.47017   -0.00003
-    7 Stretch                  5     6                       1.08534    0.00002
-    8 Stretch                  5     7                       1.08534    0.00002
-    9 Bend                     1     2     4                88.78959    0.00002
-   10 Bend                     1     3     4                88.78959    0.00002
-   11 Bend                     1     4     2                61.82535   -0.00003
-   12 Bend                     1     4     3                61.82535   -0.00003
-   13 Bend                     2     1     3                58.77012    0.00001
-   14 Bend                     2     1     4                29.38506    0.00001
-   15 Bend                     2     4     3               123.65070   -0.00006
-   16 Bend                     2     4     5               118.17465    0.00003
-   17 Bend                     3     1     4                29.38506    0.00001
-   18 Bend                     3     4     5               118.17465    0.00003
-   19 Bend                     4     5     6               120.52454   -0.00000
-   20 Bend                     4     5     7               120.52454   -0.00000
-   21 Bend                     6     5     7               118.95092    0.00000
+    1 Stretch                  1     2                       2.29378   -0.00000
+    2 Stretch                  1     3                       2.29378   -0.00000
+    3 Stretch                  1     4                       2.60114    0.00004
+    4 Stretch                  2     4                       1.27792    0.00004
+    5 Stretch                  3     4                       1.27792    0.00004
+    6 Stretch                  4     5                       1.46989   -0.00003
+    7 Stretch                  5     6                       1.08536    0.00003
+    8 Stretch                  5     7                       1.08536    0.00003
+    9 Bend                     1     2     4                88.74335    0.00002
+   10 Bend                     1     3     4                88.74335    0.00002
+   11 Bend                     1     4     2                61.83894   -0.00003
+   12 Bend                     1     4     3                61.83894   -0.00003
+   13 Bend                     2     1     3                58.83543    0.00002
+   14 Bend                     2     1     4                29.41771    0.00001
+   15 Bend                     2     4     3               123.67788   -0.00006
+   16 Bend                     2     4     5               118.16106    0.00003
+   17 Bend                     3     1     4                29.41771    0.00001
+   18 Bend                     3     4     5               118.16106    0.00003
+   19 Bend                     4     5     6               120.46322   -0.00000
+   20 Bend                     4     5     7               120.46322   -0.00000
+   21 Bend                     6     5     7               119.07356    0.00001
    22 Torsion                  1     2     4     3           0.00000    0.00000
    23 Torsion                  1     2     4     5         180.00000    0.00000
    24 Torsion                  1     3     4     2           0.00000    0.00000
@@ -21039,7 +21306,7 @@ task dft optimize
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5    -390.21381463 -1.4D-06  0.00006  0.00002  0.00067  0.00168    129.1
+@    5    -390.21386688 -1.3D-06  0.00006  0.00002  0.00040  0.00078     47.0
                                      ok       ok       ok       ok  
 
 
@@ -21051,27 +21318,27 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       2.29551   -0.00000
-    2 Stretch                  1     3                       2.29551   -0.00000
-    3 Stretch                  1     4                       2.60347    0.00004
-    4 Stretch                  2     4                       1.27775    0.00004
-    5 Stretch                  3     4                       1.27775    0.00004
-    6 Stretch                  4     5                       1.47017   -0.00003
-    7 Stretch                  5     6                       1.08534    0.00002
-    8 Stretch                  5     7                       1.08534    0.00002
-    9 Bend                     1     2     4                88.78959    0.00002
-   10 Bend                     1     3     4                88.78959    0.00002
-   11 Bend                     1     4     2                61.82535   -0.00003
-   12 Bend                     1     4     3                61.82535   -0.00003
-   13 Bend                     2     1     3                58.77012    0.00001
-   14 Bend                     2     1     4                29.38506    0.00001
-   15 Bend                     2     4     3               123.65070   -0.00006
-   16 Bend                     2     4     5               118.17465    0.00003
-   17 Bend                     3     1     4                29.38506    0.00001
-   18 Bend                     3     4     5               118.17465    0.00003
-   19 Bend                     4     5     6               120.52454   -0.00000
-   20 Bend                     4     5     7               120.52454   -0.00000
-   21 Bend                     6     5     7               118.95092    0.00000
+    1 Stretch                  1     2                       2.29378   -0.00000
+    2 Stretch                  1     3                       2.29378   -0.00000
+    3 Stretch                  1     4                       2.60114    0.00004
+    4 Stretch                  2     4                       1.27792    0.00004
+    5 Stretch                  3     4                       1.27792    0.00004
+    6 Stretch                  4     5                       1.46989   -0.00003
+    7 Stretch                  5     6                       1.08536    0.00003
+    8 Stretch                  5     7                       1.08536    0.00003
+    9 Bend                     1     2     4                88.74335    0.00002
+   10 Bend                     1     3     4                88.74335    0.00002
+   11 Bend                     1     4     2                61.83894   -0.00003
+   12 Bend                     1     4     3                61.83894   -0.00003
+   13 Bend                     2     1     3                58.83543    0.00002
+   14 Bend                     2     1     4                29.41771    0.00001
+   15 Bend                     2     4     3               123.67788   -0.00006
+   16 Bend                     2     4     5               118.16106    0.00003
+   17 Bend                     3     1     4                29.41771    0.00001
+   18 Bend                     3     4     5               118.16106    0.00003
+   19 Bend                     4     5     6               120.46322   -0.00000
+   20 Bend                     4     5     7               120.46322   -0.00000
+   21 Bend                     6     5     7               119.07356    0.00001
    22 Torsion                  1     2     4     3           0.00000    0.00000
    23 Torsion                  1     2     4     5         180.00000    0.00000
    24 Torsion                  1     3     4     2           0.00000    0.00000
@@ -21100,13 +21367,13 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 na                  11.0000     0.00000000     0.00000000    -2.00382587
-    2 o                    8.0000     0.00000000    -1.12635063    -0.00365618
-    3 o                    8.0000     0.00000000     1.12635063    -0.00365618
-    4 c                    6.0000     0.00000000     0.00000000     0.59964620
-    5 c                    6.0000     0.00000000     0.00000000     2.06981126
-    6 h                    1.0000     0.00000000    -0.93492154     2.62106162
-    7 h                    1.0000     0.00000000     0.93492154     2.62106162
+    1 na                  11.0000     0.00000000     0.00000000    -2.00147619
+    2 o                    8.0000     0.00000000    -1.12664162    -0.00345403
+    3 o                    8.0000     0.00000000     1.12664162    -0.00345403
+    4 c                    6.0000     0.00000000     0.00000000     0.59966040
+    5 c                    6.0000     0.00000000     0.00000000     2.06954707
+    6 h                    1.0000     0.00000000    -0.93553312     2.61980962
+    7 h                    1.0000     0.00000000     0.93553312     2.61980962
 
       Atomic Mass 
       ----------- 
@@ -21117,13 +21384,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)     169.0475504660
+ Effective nuclear repulsion energy (a.u.)     169.0963393433
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -1.5906115412
+     0.0000000000     0.0000000000    -1.5432228853
 
       Symmetry information
       --------------------
@@ -21150,27 +21417,27 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value       Change
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       2.29551    0.11551
-    2 Stretch                  1     3                       2.29551    0.11551
-    3 Stretch                  1     4                       2.60347    0.13690
-    4 Stretch                  2     4                       1.27775   -0.00295
-    5 Stretch                  3     4                       1.27775   -0.00295
-    6 Stretch                  4     5                       1.47017    0.00462
-    7 Stretch                  5     6                       1.08534    0.00109
-    8 Stretch                  5     7                       1.08534    0.00109
-    9 Bend                     1     2     4                88.78959    1.95799
-   10 Bend                     1     3     4                88.78959    1.95799
-   11 Bend                     1     4     2                61.82535   -0.11605
-   12 Bend                     1     4     3                61.82535   -0.11605
-   13 Bend                     2     1     3                58.77012   -3.68388
-   14 Bend                     2     1     4                29.38506   -1.84194
-   15 Bend                     2     4     3               123.65070   -0.23209
-   16 Bend                     2     4     5               118.17465    0.11605
-   17 Bend                     3     1     4                29.38506   -1.84194
-   18 Bend                     3     4     5               118.17465    0.11605
-   19 Bend                     4     5     6               120.52454    0.53018
-   20 Bend                     4     5     7               120.52454    0.53018
-   21 Bend                     6     5     7               118.95092   -1.06037
+    1 Stretch                  1     2                       2.29378    0.11378
+    2 Stretch                  1     3                       2.29378    0.11378
+    3 Stretch                  1     4                       2.60114    0.13457
+    4 Stretch                  2     4                       1.27792   -0.00279
+    5 Stretch                  3     4                       1.27792   -0.00279
+    6 Stretch                  4     5                       1.46989    0.00434
+    7 Stretch                  5     6                       1.08536    0.00112
+    8 Stretch                  5     7                       1.08536    0.00112
+    9 Bend                     1     2     4                88.74335    1.91175
+   10 Bend                     1     3     4                88.74335    1.91175
+   11 Bend                     1     4     2                61.83894   -0.10246
+   12 Bend                     1     4     3                61.83894   -0.10246
+   13 Bend                     2     1     3                58.83543   -3.61857
+   14 Bend                     2     1     4                29.41771   -1.80929
+   15 Bend                     2     4     3               123.67788   -0.20492
+   16 Bend                     2     4     5               118.16106    0.10246
+   17 Bend                     3     1     4                29.41771   -1.80929
+   18 Bend                     3     4     5               118.16106    0.10246
+   19 Bend                     4     5     6               120.46322    0.46887
+   20 Bend                     4     5     7               120.46322    0.46887
+   21 Bend                     6     5     7               119.07356   -0.93773
    22 Torsion                  1     2     4     3           0.00000    0.00000
    23 Torsion                  1     2     4     5         180.00000    0.00000
    24 Torsion                  1     3     4     2           0.00000    0.00000
@@ -21195,14 +21462,14 @@ task dft optimize
  ------------------------------------------------------------------------------
        center one      |      center two      | atomic units |  angstroms
  ------------------------------------------------------------------------------
-    2 o                |   1 na               |     4.33788  |     2.29551
-    3 o                |   1 na               |     4.33788  |     2.29551
-    4 c                |   1 na               |     4.91985  |     2.60347
-    4 c                |   2 o                |     2.41459  |     1.27775
-    4 c                |   3 o                |     2.41459  |     1.27775
-    5 c                |   4 c                |     2.77821  |     1.47017
-    6 h                |   5 c                |     2.05099  |     1.08534
-    7 h                |   5 c                |     2.05099  |     1.08534
+    2 o                |   1 na               |     4.33461  |     2.29378
+    3 o                |   1 na               |     4.33461  |     2.29378
+    4 c                |   1 na               |     4.91544  |     2.60114
+    4 c                |   2 o                |     2.41491  |     1.27792
+    4 c                |   3 o                |     2.41491  |     1.27792
+    5 c                |   4 c                |     2.77768  |     1.46989
+    6 h                |   5 c                |     2.05104  |     1.08536
+    7 h                |   5 c                |     2.05104  |     1.08536
  ------------------------------------------------------------------------------
                          number of included internuclear distances:          8
  ==============================================================================
@@ -21214,20 +21481,20 @@ task dft optimize
  ------------------------------------------------------------------------------
         center 1       |       center 2       |       center 3       |  degrees
  ------------------------------------------------------------------------------
-    2 o                |   1 na               |   3 o                |    58.77
-    1 na               |   2 o                |   4 c                |    88.79
-    1 na               |   3 o                |   4 c                |    88.79
-    1 na               |   2 o                |   4 c                |    88.79
-    1 na               |   3 o                |   4 c                |    88.79
-    4 c                |   2 o                |   1 na               |    88.79
-    4 c                |   3 o                |   1 na               |    88.79
+    2 o                |   1 na               |   3 o                |    58.84
+    1 na               |   2 o                |   4 c                |    88.74
+    1 na               |   3 o                |   4 c                |    88.74
+    1 na               |   2 o                |   4 c                |    88.74
+    1 na               |   3 o                |   4 c                |    88.74
+    4 c                |   2 o                |   1 na               |    88.74
+    4 c                |   3 o                |   1 na               |    88.74
     1 na               |   4 c                |   5 c                |   180.00
-    2 o                |   4 c                |   3 o                |   123.65
-    2 o                |   4 c                |   5 c                |   118.17
-    3 o                |   4 c                |   5 c                |   118.17
-    4 c                |   5 c                |   6 h                |   120.52
-    4 c                |   5 c                |   7 h                |   120.52
-    6 h                |   5 c                |   7 h                |   118.95
+    2 o                |   4 c                |   3 o                |   123.68
+    2 o                |   4 c                |   5 c                |   118.16
+    3 o                |   4 c                |   5 c                |   118.16
+    4 c                |   5 c                |   6 h                |   120.46
+    4 c                |   5 c                |   7 h                |   120.46
+    6 h                |   5 c                |   7 h                |   119.07
  ------------------------------------------------------------------------------
                             number of included internuclear angles:         14
  ==============================================================================
@@ -21235,7 +21502,7 @@ task dft optimize
 
 
 
- Task  times  cpu:      128.4s     wall:      129.1s
+ Task  times  cpu:       47.0s     wall:       47.0s
 
 
                                 NWChem Input Module
@@ -21252,11 +21519,11 @@ task dft optimize
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 6886     6886     1.34e+06 7.03e+04 3.53e+05    0        0     5.95e+04 
-number of processes/call 6.29e+11 3.24e+13 7.07e+12 0.00e+00 0.00e+00
-bytes total:             1.12e+09 2.83e+08 5.54e+08 0.00e+00 0.00e+00 4.76e+05
-bytes remote:            7.69e+07 2.62e+07 4.05e+07 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 3066336 bytes
+calls: 6581     6581     5.63e+05 5.07e+04 1.17e+05    0        0     1.27e+04 
+number of processes/call 6.00e+11 -1.75e+14 2.76e+11 0.00e+00 0.00e+00
+bytes total:             6.39e+08 1.30e+08 3.04e+08 0.00e+00 0.00e+00 1.02e+05
+bytes remote:            3.83e+08 3.95e+07 1.96e+08 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 1110304 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@@ -21268,9 +21535,9 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        27	        57
 	current total bytes		         0	         0
-	maximum total bytes		  52633816	  25980136
-	maximum total K-bytes		     52634	     25981
-	maximum total M-bytes		        53	        26
+	maximum total bytes		   9085056	  25980136
+	maximum total K-bytes		      9086	     25981
+	maximum total M-bytes		        10	        26
 
 
                                      CITATION
@@ -21278,13 +21545,31 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
@@ -21293,25 +21578,19 @@ MA usage statistics:
        A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
     K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
        O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
-          Eric Hermes, L. Janssen, J. E. Moore, J. C. Becca, V. Konjkov,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
             D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
         P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
       M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
-       Aggregate GFloating-point ops:   167.6    
-        Aggregate GFLOPS (Real_time):   1.298    
-        Aggregate GFLOPS (Proc_time):   1.305    
-                    Average   GFLOPS:  0.6490    
-                    Max       GFLOPS:   1.128    
-                    Min       GFLOPS:  0.1697    
-
- Total times  cpu:      128.4s     wall:      129.1s
+
+ Total times  cpu:       47.0s     wall:       47.0s
diff --git a/QA/tests/cosmo_h2o/cosmo_h2o.out b/QA/tests/cosmo_h2o/cosmo_h2o.out
index ebcb1d1c7dd..9032fc3f769 100644
--- a/QA/tests/cosmo_h2o/cosmo_h2o.out
+++ b/QA/tests/cosmo_h2o/cosmo_h2o.out
@@ -1,6 +1,5 @@
- argument  1 = cosmo_h2o.nw
-All connections between all procs tested: SUCCESS
- 
+ argument  1 = ./cosmo_h2o.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -33,26 +32,26 @@ task scf energy
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.5
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2013
+
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -68,20 +67,21 @@ task scf energy
            Job information
            ---------------
 
-    hostname        = arcen
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Thu Oct 16 12:59:52 2014
-
-    compiled        = Thu_Oct_16_12:14:56_2014
-    source          = /home/d3y133/nwchem-dev/nwchem-newest
-    nwchem branch   = Development
-    nwchem revision = 26300
-    ga revision     = 10506
-    input           = cosmo_h2o.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 13:55:48 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_h2o.nw
     prefix          = cosmo_h2o_dat.
     data base       = ./cosmo_h2o_dat.db
     status          = startup
-    nproc           =        1
+    nproc           =        4
     time left       =     -1s
 
 
@@ -89,8 +89,8 @@ task scf energy
            Memory information
            ------------------
 
-    heap     =   13107200 doubles =    100.0 Mbytes
-    stack    =   13107197 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
     total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
@@ -99,17 +99,17 @@ task scf energy
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
                                         h2o
                                         ---
 
@@ -120,25 +120,27 @@ task scf energy
           ------
           auto-z
           ------
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 o                    8.0000     0.00000000     0.00000000    -0.04860203
     2 h                    1.0000     0.75456554     0.00000000     0.52430107
     3 h                    1.0000    -0.75456554     0.00000000     0.52430107
- 
+
       Atomic Mass 
       ----------- 
- 
+
       o                 15.994910
       h                  1.007825
- 
+
 
  Effective nuclear repulsion energy (a.u.)       9.2874668371
 
@@ -147,21 +149,21 @@ task scf energy
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     1.2468145009
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       0.94741
     2 Stretch                  1     3                       0.94741
     3 Bend                     2     1     3               105.58490
- 
- 
+
+
             XYZ format geometry
             -------------------
      3
@@ -169,7 +171,7 @@ task scf energy
  o                     0.00000000     0.00000000    -0.04860203
  h                     0.75456554     0.00000000     0.52430107
  h                    -0.75456554     0.00000000     0.52430107
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -207,21 +209,21 @@ task scf energy
   1 S  5.29645000E+01  0.232714
   1 S  1.68975700E+01  0.470193
   1 S  5.79963530E+00  0.358521
- 
+
   2 S  1.55396160E+01 -0.110778
   2 S  3.59993360E+00 -0.148026
   2 S  1.01376180E+00  1.130767
- 
+
   3 P  1.55396160E+01  0.070874
   3 P  3.59993360E+00  0.339753
   3 P  1.01376180E+00  0.727159
- 
+
   4 S  2.70005800E-01  1.000000
- 
+
   5 P  2.70005800E-01  1.000000
- 
+
   6 D  8.00000000E-01  1.000000
- 
+
   h (Hydrogen)
   ------------
             Exponent  Coefficients 
@@ -229,11 +231,11 @@ task scf energy
   1 S  1.87311370E+01  0.033495
   1 S  2.82539370E+00  0.234727
   1 S  6.40121700E-01  0.813757
- 
+
   2 S  1.61277800E-01  1.000000
- 
+
   3 P  1.10000000E+00  1.000000
- 
+
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -244,7 +246,7 @@ task scf energy
  h                          6-31g**                  3        5   2s1p
 
 
- 
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -258,17 +260,6 @@ task scf energy
  dielectric constant -eps-     =  78.00
  screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.400
-    2  1.000  1.160
-    3  1.000  1.160
 
  solvent accessible surface
  --------------------------
@@ -278,26 +269,37 @@ task scf energy
      2    1.42592211    0.00000000    0.99078535     1.160
      3   -1.42592211    0.00000000    0.99078535     1.160
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
     1 (     20,     0 )       0
     2 (     20,     0 )       0
     3 (     20,     0 )       0
  number of -cosmo- surface points =       60
- molecular surface =      1.678 angstrom**2
- molecular volume  =      0.704 angstrom**3
- G(cav/disp)       =      0.868 kcal/mol
+ molecular surface =     33.557 angstrom**2
+ molecular volume  =     14.080 angstrom**3
+ G(cav/disp)       =      1.028 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.400
+    2  1.000  1.160
+    3  1.000  1.160
  ...... end of -cosmo- initialization ......
 
 
                                  NWChem SCF Module
                                  -----------------
- 
- 
+
+
                                         h2o
- 
- 
+
+
 
   ao basis        = "ao basis"
   functions       =    25
@@ -323,12 +325,12 @@ task scf energy
 
  Forming initial guess at       0.1s
 
- 
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:         -75.75081731
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -337,7 +339,7 @@ task scf energy
  2-e energy   =      36.655964
  HOMO         =      -0.474852
  LUMO         =       0.117559
- 
+
 
  Starting SCF solution at       0.1s
 
@@ -357,268 +359,271 @@ task scf energy
 
 
  Integral file          = ./cosmo_h2o_dat.aoints.0
- Record size in doubles =    65536    No. of integs per rec  =    43688
- Max. records in memory =        3    Max. records in file   = ********
- No. of bits per label  =        8    No. of bits per value  =       64
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120117
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
 
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
                  1      -75.9892268445  8.38D-01  3.47D-01      0.1
-                 2      -76.0214334272  1.75D-01  9.15D-02      0.1
-                 3      -76.0235574624  1.41D-02  7.51D-03      0.1
-                 4      -76.0235721772  1.96D-04  7.59D-05      0.1
-                 5      -76.0235721797  7.16D-06  3.64D-06      0.1
+                 2      -76.0214334273  1.75D-01  9.15D-02      0.2
+                 3      -76.0235574625  1.41D-02  7.51D-03      0.2
+                 4      -76.0235721772  1.96D-04  7.59D-05      0.3
+                 5      -76.0235721798  7.16D-06  3.64D-06      0.3
      COSMO solvation phase
  Alternative 1
- -atmefc- energy =       0.153473779395
- -elcefc- energy =      -0.186171559394
- -efcefc- energy =       0.016348889999
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.016348889999
- -allefc- energy =      -0.032697779998     -0.032697779998
- -ecos  - energy =       0.169822669394
+ -atmefc- energy =       0.154970994452
+ -elcefc- energy =      -0.187917650757
+ -efcefc- energy =       0.016473328152
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.016473328152
+ -allefc- energy =      -0.032946656305     -0.032946656305
+ -ecos  - energy =       0.171444322604
  Alternative 2
- -atmefc- energy =       0.153473779395
- -elcefc- energy =      -0.186171559394
- -allefc- energy =      -0.032697779998
- -solnrg- energy =      -0.016348889999
- -ecos  - energy =       0.169822669394
+ -atmefc- energy =       0.154970994452
+ -elcefc- energy =      -0.187917650757
+ -allefc- energy =      -0.032946656305
+ -solnrg- energy =      -0.016473328152
+ -ecos  - energy =       0.171444322604
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -76.0399210697  1.53D-01  6.90D-02      0.1
+                 1      -76.0400455079  1.54D-01  6.86D-02      0.3
  Alternative 1
- -atmefc- energy =       0.170157576329
- -elcefc- energy =      -0.211896325267
- -efcefc- energy =       0.020869374469
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.020869374469
- -allefc- energy =      -0.041738748938     -0.041738748938
- -ecos  - energy =       0.191026950798
+ -atmefc- energy =       0.172226379637
+ -elcefc- energy =      -0.214295906891
+ -efcefc- energy =       0.021034763627
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.021034763627
+ -allefc- energy =      -0.042069527255     -0.042069527255
+ -ecos  - energy =       0.193261143264
  Alternative 2
- -atmefc- energy =       0.170157576329
- -elcefc- energy =      -0.211896325267
- -allefc- energy =      -0.041738748938
- -solnrg- energy =      -0.020869374469
- -ecos  - energy =       0.191026950798
-                 2      -76.0424646046  2.89D-02  1.60D-02      0.1
+ -atmefc- energy =       0.172226379637
+ -elcefc- energy =      -0.214295906891
+ -allefc- energy =      -0.042069527255
+ -solnrg- energy =      -0.021034763627
+ -ecos  - energy =       0.193261143264
+                 2      -76.0426121158  2.90D-02  1.60D-02      0.3
  Alternative 1
- -atmefc- energy =       0.174078646815
- -elcefc- energy =      -0.217930077064
- -efcefc- energy =       0.021925715125
+ -atmefc- energy =       0.176272281778
+ -elcefc- energy =      -0.220472683337
+ -efcefc- energy =       0.022100200780
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.021925715125
- -allefc- energy =      -0.043851430249     -0.043851430249
- -ecos  - energy =       0.196004361939
+ -solnrg- energy =      -0.022100200780
+ -allefc- energy =      -0.044200401559     -0.044200401559
+ -ecos  - energy =       0.198372482557
  Alternative 2
- -atmefc- energy =       0.174078646815
- -elcefc- energy =      -0.217930077064
- -allefc- energy =      -0.043851430249
- -solnrg- energy =      -0.021925715125
- -ecos  - energy =       0.196004361939
-                 3      -76.0425926627  5.05D-03  2.50D-03      0.2
+ -atmefc- energy =       0.176272281778
+ -elcefc- energy =      -0.220472683337
+ -allefc- energy =      -0.044200401559
+ -solnrg- energy =      -0.022100200780
+ -ecos  - energy =       0.198372482557
+                 3      -76.0427412902  5.05D-03  2.49D-03      0.4
  Alternative 1
- -atmefc- energy =       0.174583139606
- -elcefc- energy =      -0.218758209544
- -efcefc- energy =       0.022087534969
+ -atmefc- energy =       0.176797758898
+ -elcefc- energy =      -0.221324634492
+ -efcefc- energy =       0.022263437797
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.022087534969
- -allefc- energy =      -0.044175069938     -0.044175069938
- -ecos  - energy =       0.196670674575
+ -solnrg- energy =      -0.022263437797
+ -allefc- energy =      -0.044526875594     -0.044526875594
+ -ecos  - energy =       0.199061196695
  Alternative 2
- -atmefc- energy =       0.174583139606
- -elcefc- energy =      -0.218758209544
- -allefc- energy =      -0.044175069938
- -solnrg- energy =      -0.022087534969
- -ecos  - energy =       0.196670674575
-                 4      -76.0425952408  7.90D-04  3.93D-04      0.2
+ -atmefc- energy =       0.176797758898
+ -elcefc- energy =      -0.221324634492
+ -allefc- energy =      -0.044526875594
+ -solnrg- energy =      -0.022263437797
+ -ecos  - energy =       0.199061196695
+                 4      -76.0427438882  7.90D-04  3.91D-04      0.4
  Alternative 1
- -atmefc- energy =       0.174657838155
- -elcefc- energy =      -0.218882745741
- -efcefc- energy =       0.022112453793
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.022112453793
- -allefc- energy =      -0.044224907585     -0.044224907585
- -ecos  - energy =       0.196770291948
+ -atmefc- energy =       0.176875718341
+ -elcefc- energy =      -0.221452815602
+ -efcefc- energy =       0.022288548631
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.022288548631
+ -allefc- energy =      -0.044577097261     -0.044577097261
+ -ecos  - energy =       0.199164266972
  Alternative 2
- -atmefc- energy =       0.174657838155
- -elcefc- energy =      -0.218882745741
- -allefc- energy =      -0.044224907585
- -solnrg- energy =      -0.022112453793
- -ecos  - energy =       0.196770291948
-                 5      -76.0425953021  1.24D-04  6.17D-05      0.2
+ -atmefc- energy =       0.176875718341
+ -elcefc- energy =      -0.221452815602
+ -allefc- energy =      -0.044577097261
+ -solnrg- energy =      -0.022288548631
+ -ecos  - energy =       0.199164266972
+                 5      -76.0427439498  1.23D-04  6.13D-05      0.5
  Alternative 1
- -atmefc- energy =       0.174669296249
- -elcefc- energy =      -0.218901928454
- -efcefc- energy =       0.022116316102
+ -atmefc- energy =       0.176887671671
+ -elcefc- energy =      -0.221472543277
+ -efcefc- energy =       0.022292435803
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.022116316102
- -allefc- energy =      -0.044232632204     -0.044232632204
- -ecos  - energy =       0.196785612352
+ -solnrg- energy =      -0.022292435803
+ -allefc- energy =      -0.044584871605     -0.044584871605
+ -ecos  - energy =       0.199180107474
  Alternative 2
- -atmefc- energy =       0.174669296249
- -elcefc- energy =      -0.218901928454
- -allefc- energy =      -0.044232632204
- -solnrg- energy =      -0.022116316102
- -ecos  - energy =       0.196785612352
-                 6      -76.0425953036  1.94D-05  9.45D-06      0.3
+ -atmefc- energy =       0.176887671671
+ -elcefc- energy =      -0.221472543277
+ -allefc- energy =      -0.044584871605
+ -solnrg- energy =      -0.022292435803
+ -ecos  - energy =       0.199180107474
+                 6      -76.0427439513  1.94D-05  9.38D-06      0.5
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =       -76.0235721797
-                 sol phase energy =       -76.0425953036
- (electrostatic) solvation energy =         0.0190231239 (   11.94 kcal/mol)
+                 gas phase energy =       -76.0235721798
+                 sol phase energy =       -76.0427439513
+ (electrostatic) solvation energy =         0.0191717715 (   12.03 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -76.042595303592
-      One-electron energy =   -123.582140632266
-      Two-electron energy =     38.055292879246
+         Total SCF energy =    -76.042743951305
+      One-electron energy =   -123.585495564008
+      Two-electron energy =     38.056104668153
  Nuclear repulsion energy =      9.287466837077
-             COSMO energy =      0.196785612352
+             COSMO energy =      0.199180107474
 
-        Time for solution =      0.2s
+        Time for solution =      0.4s
 
 
              Final eigenvalues
              -----------------
 
               1      
-    1  -20.5658
-    2   -1.3525
+    1  -20.5659
+    2   -1.3527
     3   -0.7158
-    4   -0.5878
-    5   -0.5139
+    4   -0.5880
+    5   -0.5142
     6    0.2368
-    7    0.3319
+    7    0.3321
     8    1.0117
-    9    1.0747
+    9    1.0745
    10    1.1226
-   11    1.1474
-   12    1.2849
-   13    1.4123
+   11    1.1470
+   12    1.2848
+   13    1.4120
    14    1.7968
-   15    1.8127
- 
+   15    1.8125
+
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
- 
- Vector    2  Occ=2.000000D+00  E=-1.352528D+00
-              MO Center= -1.4D-15, -2.3D-17,  1.1D-01, r^2= 5.0D-01
+
+ Vector    2  Occ=2.000000D+00  E=-1.352712D+00
+              MO Center=  6.2D-16,  8.7D-17,  1.1D-01, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.472026  1 O  s                  6      0.433673  1 O  s          
-     1     -0.212219  1 O  s          
- 
- Vector    3  Occ=2.000000D+00  E=-7.157948D-01
-              MO Center=  7.4D-16,  2.7D-17,  1.5D-01, r^2= 7.4D-01
+     2      0.472002  1 O  s                  6      0.433839  1 O  s          
+     1     -0.212229  1 O  s          
+
+ Vector    3  Occ=2.000000D+00  E=-7.158327D-01
+              MO Center=  7.6D-16, -6.6D-17,  1.5D-01, r^2= 7.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.511000  1 O  px                 7      0.295653  1 O  px         
-    16      0.234096  2 H  s                 21     -0.234096  3 H  s          
- 
- Vector    4  Occ=2.000000D+00  E=-5.878201D-01
-              MO Center=  3.8D-16,  8.5D-17, -1.2D-01, r^2= 6.7D-01
+     3      0.511141  1 O  px                 7      0.295739  1 O  px         
+    16      0.234072  2 H  s                 21     -0.234072  3 H  s          
+
+ Vector    4  Occ=2.000000D+00  E=-5.880368D-01
+              MO Center= -1.7D-15,  6.9D-17, -1.2D-01, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.560801  1 O  pz                 9      0.411161  1 O  pz         
-     6     -0.310174  1 O  s          
- 
- Vector    5  Occ=2.000000D+00  E=-5.138739D-01
-              MO Center= -1.2D-16, -1.4D-16, -2.9D-02, r^2= 6.1D-01
+     5      0.560786  1 O  pz                 9      0.411263  1 O  pz         
+     6     -0.310061  1 O  s          
+
+ Vector    5  Occ=2.000000D+00  E=-5.141579D-01
+              MO Center=  1.4D-16, -3.8D-16, -2.9D-02, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.631063  1 O  py                 8      0.509879  1 O  py         
- 
- Vector    6  Occ=0.000000D+00  E= 2.367590D-01
-              MO Center= -3.7D-14, -5.8D-17,  7.1D-01, r^2= 2.6D+00
+     4      0.630959  1 O  py                 8      0.510021  1 O  py         
+
+ Vector    6  Occ=0.000000D+00  E= 2.368388D-01
+              MO Center=  4.2D-14,  3.9D-17,  7.1D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.392335  1 O  s                 17     -1.045593  2 H  s          
-    22     -1.045593  3 H  s                  9      0.500192  1 O  pz         
-     5      0.187075  1 O  pz         
- 
- Vector    7  Occ=0.000000D+00  E= 3.319242D-01
-              MO Center=  3.6D-14,  9.2D-18,  6.9D-01, r^2= 2.8D+00
+     6      1.392007  1 O  s                 17     -1.045534  2 H  s          
+    22     -1.045534  3 H  s                  9      0.500025  1 O  pz         
+     5      0.187093  1 O  pz         
+
+ Vector    7  Occ=0.000000D+00  E= 3.320998D-01
+              MO Center= -3.7D-14,  5.2D-18,  6.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.422548  2 H  s                 22     -1.422548  3 H  s          
-     7     -0.847987  1 O  px                 3     -0.325016  1 O  px         
- 
- Vector    8  Occ=0.000000D+00  E= 1.011703D+00
-              MO Center=  3.9D-14, -2.2D-17,  1.9D-01, r^2= 1.5D+00
+    17      1.422441  2 H  s                 22     -1.422441  3 H  s          
+     7     -0.847992  1 O  px                 3     -0.324946  1 O  px         
+
+ Vector    8  Occ=0.000000D+00  E= 1.011688D+00
+              MO Center= -3.0D-15, -3.2D-17,  1.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.774165  2 H  s                 21     -0.774165  3 H  s          
-    17     -0.551825  2 H  s                 22      0.551825  3 H  s          
-     7     -0.472683  1 O  px                12      0.473741  1 O  dxz        
- 
- Vector    9  Occ=0.000000D+00  E= 1.074666D+00
-              MO Center= -1.2D-14, -1.9D-16, -3.2D-01, r^2= 1.2D+00
+    16      0.774140  2 H  s                 21     -0.774140  3 H  s          
+    17     -0.551934  2 H  s                 22      0.551934  3 H  s          
+     7     -0.472761  1 O  px                12      0.473756  1 O  dxz        
+
+ Vector    9  Occ=0.000000D+00  E= 1.074480D+00
+              MO Center=  3.8D-15,  1.8D-15, -3.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.919472  1 O  s                  5      0.783362  1 O  pz         
-     9     -0.772103  1 O  pz                 2     -0.469826  1 O  s          
-    10     -0.418598  1 O  dxx               15     -0.273563  1 O  dzz        
-    16     -0.235693  2 H  s                 21     -0.235693  3 H  s          
-    17      0.182491  2 H  s                 22      0.182491  3 H  s          
- 
- Vector   10  Occ=0.000000D+00  E= 1.122618D+00
-              MO Center= -3.7D-14,  1.1D-16,  3.1D-01, r^2= 1.6D+00
+     6      0.922866  1 O  s                  5      0.783534  1 O  pz         
+     9     -0.772601  1 O  pz                 2     -0.471628  1 O  s          
+    10     -0.418743  1 O  dxx               15     -0.274139  1 O  dzz        
+    16     -0.234437  2 H  s                 21     -0.234437  3 H  s          
+    17      0.181140  2 H  s                 22      0.181140  3 H  s          
+
+ Vector   10  Occ=0.000000D+00  E= 1.122583D+00
+              MO Center= -4.6D-15,  3.5D-16,  3.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.350140  1 O  s                  2     -0.771432  1 O  s          
-    16      0.698210  2 H  s                 21      0.698210  3 H  s          
-    17     -0.612046  2 H  s                 22     -0.612046  3 H  s          
-     9     -0.410868  1 O  pz                13     -0.377095  1 O  dyy        
-    15     -0.206174  1 O  dzz        
- 
- Vector   11  Occ=0.000000D+00  E= 1.147387D+00
-              MO Center=  6.8D-17,  2.5D-17, -5.4D-02, r^2= 1.1D+00
+     6      1.347513  1 O  s                  2     -0.770208  1 O  s          
+    16      0.698772  2 H  s                 21      0.698772  3 H  s          
+    17     -0.612161  2 H  s                 22     -0.612161  3 H  s          
+     9     -0.409692  1 O  pz                13     -0.376834  1 O  dyy        
+    15     -0.205581  1 O  dzz        
+
+ Vector   11  Occ=0.000000D+00  E= 1.147038D+00
+              MO Center= -1.4D-16, -3.0D-15, -5.4D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -1.042919  1 O  py                 4      0.966775  1 O  py         
- 
- Vector   12  Occ=0.000000D+00  E= 1.284886D+00
-              MO Center=  5.9D-15,  6.2D-17,  2.8D-02, r^2= 1.6D+00
+     8     -1.042924  1 O  py                 4      0.966835  1 O  py         
+
+ Vector   12  Occ=0.000000D+00  E= 1.284830D+00
+              MO Center=  3.4D-14, -1.6D-17,  2.8D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.778675  1 O  px                17     -1.028978  2 H  s          
-    22      1.028978  3 H  s                  3     -0.877231  1 O  px         
-    12      0.304881  1 O  dxz               18      0.178869  2 H  px         
-    23      0.178869  3 H  px         
- 
- Vector   13  Occ=0.000000D+00  E= 1.412345D+00
-              MO Center=  6.3D-15,  2.4D-17,  4.7D-01, r^2= 1.4D+00
+     7      1.778659  1 O  px                17     -1.029088  2 H  s          
+    22      1.029088  3 H  s                  3     -0.877218  1 O  px         
+    12      0.304934  1 O  dxz               18      0.178825  2 H  px         
+    23      0.178825  3 H  px         
+
+ Vector   13  Occ=0.000000D+00  E= 1.411976D+00
+              MO Center= -3.0D-14,  1.1D-15,  4.7D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      3.569300  1 O  s                  2     -1.391481  1 O  s          
-     9      1.095982  1 O  pz                17     -0.808530  2 H  s          
-    22     -0.808530  3 H  s                 10     -0.586956  1 O  dxx        
-     5     -0.434780  1 O  pz                15     -0.350652  1 O  dzz        
-    16     -0.322626  2 H  s                 21     -0.322626  3 H  s          
- 
- Vector   14  Occ=0.000000D+00  E= 1.796842D+00
-              MO Center=  1.6D-15, -3.2D-16,  1.8D-01, r^2= 7.6D-01
+     6      3.569534  1 O  s                  2     -1.391559  1 O  s          
+     9      1.096134  1 O  pz                17     -0.808815  2 H  s          
+    22     -0.808815  3 H  s                 10     -0.586864  1 O  dxx        
+     5     -0.434936  1 O  pz                15     -0.350641  1 O  dzz        
+    16     -0.322451  2 H  s                 21     -0.322451  3 H  s          
+
+ Vector   14  Occ=0.000000D+00  E= 1.796830D+00
+              MO Center= -1.7D-15,  1.2D-16,  1.8D-01, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.180765  1 O  dxy               19      0.342728  2 H  py         
-    24     -0.342728  3 H  py         
- 
- Vector   15  Occ=0.000000D+00  E= 1.812696D+00
-              MO Center= -4.3D-16,  1.1D-16,  5.3D-02, r^2= 8.1D-01
+    11      1.181043  1 O  dxy               19      0.342598  2 H  py         
+    24     -0.342598  3 H  py         
+
+ Vector   15  Occ=0.000000D+00  E= 1.812540D+00
+              MO Center=  4.9D-16,  2.4D-17,  5.3D-02, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15     -0.793915  1 O  dzz                6      0.789261  1 O  s          
-     9      0.441263  1 O  pz                13      0.278193  1 O  dyy        
-     2     -0.273090  1 O  s                 20     -0.254581  2 H  pz         
-    25     -0.254581  3 H  pz                10      0.248903  1 O  dxx        
-    16     -0.217793  2 H  s                 21     -0.217793  3 H  s          
- 
+    15     -0.793914  1 O  dzz                6      0.788859  1 O  s          
+     9      0.441208  1 O  pz                13      0.278397  1 O  dyy        
+     2     -0.272960  1 O  s                 20     -0.254519  2 H  pz         
+    25     -0.254519  3 H  pz                10      0.248901  1 O  dxx        
+    16     -0.217576  2 H  s                 21     -0.217576  3 H  s          
+
 
  center of mass
  --------------
@@ -629,7 +634,7 @@ task scf energy
            2.098117097590           0.000000000000           0.000000000000
            0.000000000000           6.196445222521           0.000000000000
            0.000000000000           0.000000000000           4.098328124931
- 
+
   Mulliken analysis of the total density
   --------------------------------------
 
@@ -638,36 +643,36 @@ task scf energy
     1 O    8     8.78   2.00  0.88  2.91  0.90  2.06  0.03
     2 H    1     0.61   0.47  0.10  0.04
     3 H    1     0.61   0.47  0.10  0.04
- 
+
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
- 
+
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
      0   0 0 0     -0.000000      0.000000     10.000000
- 
+
      1   1 0 0      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000
-     1   0 0 1      1.017721      0.000000      1.246815
- 
-     2   2 0 0     -2.859309      0.000000      4.066508
+     1   0 0 1      1.018208      0.000000      1.246815
+
+     2   2 0 0     -2.857282      0.000000      4.066508
      2   1 1 0     -0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000      0.000000      0.000000
-     2   0 2 0     -5.336752      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000
+     2   0 2 0     -5.337291      0.000000      0.000000
      2   0 1 1     -0.000000      0.000000      0.000000
-     2   0 0 2     -4.146301      0.000000      2.030795
- 
+     2   0 0 2     -4.146053      0.000000      2.030795
 
- Parallel integral file used       1 records with       0 large values
+
+ Parallel integral file used       4 records with       0 large values
+
+
+ Task  times  cpu:        0.5s     wall:        0.5s
 
 
- Task  times  cpu:        0.3s     wall:        0.4s
- 
- 
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -678,12 +683,12 @@ task scf energy
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  562      562     4204     1680     2514        0        0       57     
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total:             3.02e+06 1.95e+06 5.52e+05 0.00e+00 0.00e+00 4.56e+02
-bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 65000 bytes
- 
+calls:  568      568     2582     1041     2424        0        0      116     
+number of processes/call 2.02e+13 -8.68e+15 1.60e+13 0.00e+00 0.00e+00
+bytes total:             2.64e+06 1.47e+06 5.35e+05 0.00e+00 0.00e+00 9.28e+02
+bytes remote:            4.37e+05 1.53e+05 2.46e+05 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 41000 bytes
+
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -692,44 +697,64 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        21	        23
+	maximum number of blocks	        21	        25
 	current total bytes		         0	         0
-	maximum total bytes		   1589280	  22509640
+	maximum total bytes		   1589312	  22509608
 	maximum total K-bytes		      1590	     22510
 	maximum total M-bytes		         2	        23
- 
- 
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-        S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov,
-    F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-         P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein,
-    D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        0.3s     wall:        0.4s
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        0.6s     wall:        0.6s
diff --git a/QA/tests/cosmo_h2o_bq/cosmo_h2o_bq.nw b/QA/tests/cosmo_h2o_bq/cosmo_h2o_bq.nw
index 520d19e9605..baa416cf495 100644
--- a/QA/tests/cosmo_h2o_bq/cosmo_h2o_bq.nw
+++ b/QA/tests/cosmo_h2o_bq/cosmo_h2o_bq.nw
@@ -31,27 +31,13 @@ bQ library h 6-31G
 Bq library h cc-pVQZ
 end
 
-dft
-print medium tasks
-xc hfexch
-iterations 200
-noio
-direct
-GRID nodisk
-end
 
 set "geometry" "bq_end"
 set "ao basis" "atoms_only"
-set dft:xcreplicated f
-set fock:replicated .false.
-task dft energy
+task scf
 
 set "geometry" "bq_mid"
-set dft:xcreplicated f
-set fock:replicated .false.
-task dft energy
+task scf
 
 set "ao basis" "atoms_bq"
-set dft:xcreplicated f
-set fock:replicated .false.
-task dft energy
+task scf
diff --git a/QA/tests/cosmo_h2o_bq/cosmo_h2o_bq.out b/QA/tests/cosmo_h2o_bq/cosmo_h2o_bq.out
index 22bbd6579d0..99ac0a4a466 100644
--- a/QA/tests/cosmo_h2o_bq/cosmo_h2o_bq.out
+++ b/QA/tests/cosmo_h2o_bq/cosmo_h2o_bq.out
@@ -1,5 +1,4 @@
-All connections between all procs tested: SUCCESS
- argument  1 = cosmo_h2o_bq.nw
+ argument  1 = /Users/edo/nwchem/nwchem-myfork//QA/tests/cosmo_h2o_bq/cosmo_h2o_bq.nw
 
 
 
@@ -37,30 +36,16 @@ bQ library h 6-31G
 Bq library h cc-pVQZ
 end
 
-dft
-print medium tasks
-xc hfexch
-iterations 200
-noio
-direct
-GRID nodisk
-end
 
 set "geometry" "bq_end"
 set "ao basis" "atoms_only"
-set dft:xcreplicated f
-set fock:replicated .false.
-task dft energy
+task scf
 
 set "geometry" "bq_mid"
-set dft:xcreplicated f
-set fock:replicated .false.
-task dft energy
+task scf
 
 set "ao basis" "atoms_bq"
-set dft:xcreplicated f
-set fock:replicated .false.
-task dft energy
+task scf
 ================================================================================
 
 
@@ -68,15 +53,15 @@ task dft energy
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.3
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2013
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -101,20 +86,21 @@ task dft energy
            Job information
            ---------------
 
-    hostname        = arcen
-    program         = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/../bin/LINUX64/nwchem
-    date            = Wed Oct 23 14:02:00 2013
-
-    compiled        = Wed_Oct_23_13:57:40_2013
-    source          = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16
-    nwchem branch   = Development
-    nwchem revision = 24691
-    ga revision     = 10432
-    input           = cosmo_h2o_bq.nw
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem-myfork//bin/MACX64/nwchem
+    date            = Thu Jul 15 09:21:56 2021
+
+    compiled        = Wed_Jul_14_18:51:58_2021
+    source          = /Users/edo/nwchem/nwchem-myfork
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-2744-g38279853c4
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = /Users/edo/nwchem/nwchem-myfork//QA/tests/cosmo_h2o_bq/cosmo_h2o_bq.nw
     prefix          = cosmo_h2o_bq_dat.
-    data base       = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/scratchdir/cosmo_h2o_bq_dat.db
+    data base       = ./cosmo_h2o_bq_dat.db
     status          = startup
-    nproc           =        4
+    nproc           =        1
     time left       =     -1s
 
 
@@ -122,10 +108,10 @@ task dft energy
            Memory information
            ------------------
 
-    heap     =   65536001 doubles =    500.0 Mbytes
+    heap     =   65535996 doubles =    500.0 Mbytes
     stack    =   65536001 doubles =    500.0 Mbytes
     global   =  131072000 doubles =   1000.0 Mbytes (distinct from heap & stack)
-    total    =  262144002 doubles =   2000.0 Mbytes
+    total    =  262143997 doubles =   2000.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -133,8 +119,8 @@ task dft energy
            Directory information
            ---------------------
 
-  0 permanent = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/scratchdir
-  0 scratch   = /home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/scratchdir
+  0 permanent = .
+  0 scratch   = .
 
 
 
@@ -343,9 +329,6 @@ task dft energy
 
 
 
-  library name resolved from: environment
-  library file name is: </home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/../src/basis/libraries/>
-  
 
 
  Summary of "atoms_only" -> "" (cartesian)
@@ -355,9 +338,6 @@ task dft energy
  *                           6-31G                    on all atoms 
 
 
-  library name resolved from: environment
-  library file name is: </home/d3y133/nwchem-dev/nwchem-dev-2013-10-16/QA/../src/basis/libraries/>
-  
 
 
  Summary of "atoms_bq" -> "" (cartesian)
@@ -369,12 +349,6 @@ task dft energy
  *                           6-31G                    on all atoms 
 
 
-  xc_inp: hfexch multiplicative factor not found.
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
                       Basis "ao basis" -> "atoms_only" (cartesian)
                       -----
   H (Hydrogen)
@@ -420,6 +394,22 @@ task dft energy
  O                           6-31G                   5        9   3s2p
 
 
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "atoms_only"
+  functions       =    13
+  atoms           =     5
+  closed shells   =     5
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = atomic
+  output vectors  = ./cosmo_h2o_bq_dat.movecs
+  use symmetry    = F
+  symmetry adapt  = F
 
 
  Summary of "ao basis" -> "atoms_only" (cartesian)
@@ -430,53 +420,8 @@ task dft energy
  O                           6-31G                   5        9   3s2p
 
 
-  Caching 1-el integrals 
 
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     5
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: 200
-          This is a Direct SCF calculation.
-          AO basis - number of functions:    13
-                     number of shells:     9
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                     Hartree-Fock (Exact) Exchange  1.000          
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        200 iters           200 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+ Forming initial guess at       0.1s
 
 
       Superposition of Atomic Density Guess
@@ -484,13 +429,6 @@ task dft energy
 
  Sum of atomic energies:         -75.75081731
 
- Fock matrix atom blocking: min nbf per block:    2
-                            max nbf per block:    9
-                                no. of blocks:    3
-
-(   1:   1)   (   2:   2)   (   3:   3)
-
-
       Non-variational initial energy
       ------------------------------
 
@@ -500,128 +438,154 @@ task dft energy
  HOMO         =      -0.469021
  LUMO         =       0.113106
 
-   Time after variat. SCF:      0.0
-   Time prior to 1st pass:      0.0
 
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       65.53            65534809
-          Stack Space remaining (MW):       65.54            65535791
+ Starting SCF solution at       0.1s
 
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -75.9504453242 -8.51D+01  2.93D-02  3.18D-01     0.0
- d= 0,ls=0.0,diis     2    -75.9768149870 -2.64D-02  1.00D-02  9.03D-02     0.0
- d= 0,ls=0.0,diis     3    -75.9847468070 -7.93D-03  1.82D-03  9.53D-04     0.0
- d= 0,ls=0.0,diis     4    -75.9849104904 -1.64D-04  3.65D-04  2.14D-05     0.1
- d= 0,ls=0.0,diis     5    -75.9849155319 -5.04D-06  6.66D-05  4.82D-07     0.1
- d= 0,ls=0.0,diis     6    -75.9849156639 -1.32D-07  6.31D-06  4.19D-09     0.1
 
 
-         Total DFT energy =      -75.984915663890
-      One electron energy =     -122.976953030316
-           Coulomb energy =       46.778392658107
-    Exchange-Corr. energy =       -8.953330994545
- Nuclear repulsion energy =        9.166975702864
+ ----------------------------------------------
+         Quadratically convergent ROHF
 
- Numeric. integr. density =        0.000000000000
+ Convergence threshold     :          1.000E-04
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-07
+ ----------------------------------------------
 
-     Total iterative time =      0.0s
 
+ #quartets = 1.035D+03 #integrals = 3.715D+03 #direct =  0.0% #cached =100.0%
 
 
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
+ Integral file          = ./cosmo_h2o_bq_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 177750
+ No. of bits per label  =      8        No. of bits per value  =     64
 
- Vector    1  Occ=2.000000D+00  E=-2.055340D+01
-              MO Center= -5.3D-01, -1.6D+00,  2.6D+00, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.995772  2 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.345497D+00
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1      -75.9504453241  7.97D-01  3.70D-01      0.1
+                 2      -75.9822619130  1.87D-01  1.11D-01      0.2
+                 3      -75.9848540186  2.44D-02  1.52D-02      0.2
+                 4      -75.9849156624  1.92D-04  1.13D-04      0.3
+                 5      -75.9849156651  4.08D-06  2.51D-06      0.4
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =    -75.984915665145
+      One-electron energy =   -122.976946778722
+      Two-electron energy =     37.825055410713
+ Nuclear repulsion energy =      9.166975702864
+
+        Time for solution =      0.3s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1  -20.5534
+    2   -1.3455
+    3   -0.7254
+    4   -0.5424
+    5   -0.4967
+    6    0.2047
+    7    0.3012
+    8    1.1185
+    9    1.1331
+   10    1.1680
+   11    1.2041
+   12    1.3895
+   13    1.6687
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    2  Occ=2.000000D+00  E=-1.345498D+00
               MO Center= -4.2D-01, -1.5D+00,  2.6D+00, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      0.484012  2 O  s                  4      0.470730  2 O  s          
-     3     -0.213568  2 O  s          
+     3     -0.213569  2 O  s          
 
- Vector    3  Occ=2.000000D+00  E=-7.253733D-01
+ Vector    3  Occ=2.000000D+00  E=-7.253763D-01
               MO Center= -4.1D-01, -1.5D+00,  2.6D+00, r^2= 8.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.356780  2 O  pz                 5     -0.320015  2 O  px         
-     1     -0.264482  1 H  s                 12      0.263207  3 H  s          
-    11      0.187881  2 O  pz                 9     -0.168034  2 O  px         
+     7      0.356781  2 O  pz                 5     -0.320017  2 O  px         
+     1     -0.264481  1 H  s                 12      0.263207  3 H  s          
+    11      0.187882  2 O  pz                 9     -0.168035  2 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-5.424425D-01
+ Vector    4  Occ=2.000000D+00  E=-5.424400D-01
               MO Center= -5.9D-01, -1.7D+00,  2.6D+00, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.440707  2 O  py                 5      0.332001  2 O  px         
-    10      0.332730  2 O  py                 8     -0.281036  2 O  s          
-     9      0.250440  2 O  px                 4     -0.166426  2 O  s          
+     6      0.440703  2 O  py                 5      0.332000  2 O  px         
+    10      0.332729  2 O  py                 8     -0.281042  2 O  s          
+     9      0.250440  2 O  px                 4     -0.166427  2 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-4.967008D-01
+ Vector    5  Occ=2.000000D+00  E=-4.967015D-01
               MO Center= -5.3D-01, -1.6D+00,  2.6D+00, r^2= 6.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.432031  2 O  pz                 6     -0.348164  2 O  py         
-    11      0.345656  2 O  pz                 5      0.318597  2 O  px         
-    10     -0.278702  2 O  py                 9      0.254810  2 O  px         
+     7      0.432032  2 O  pz                 6     -0.348165  2 O  py         
+    11      0.345655  2 O  pz                 5      0.318597  2 O  px         
+    10     -0.278702  2 O  py                 9      0.254809  2 O  px         
 
- Vector    6  Occ=0.000000D+00  E= 2.047020D-01
+ Vector    6  Occ=0.000000D+00  E= 2.047031D-01
               MO Center= -1.6D-01, -1.1D+00,  2.7D+00, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.199622  2 O  s                 13     -1.014070  3 H  s          
-     2     -0.983030  1 H  s                 10      0.344237  2 O  py         
-     9      0.249991  2 O  px                 6      0.170836  2 O  py         
+     8      1.199620  2 O  s                 13     -1.014069  3 H  s          
+     2     -0.983031  1 H  s                 10      0.344240  2 O  py         
+     9      0.249994  2 O  px                 6      0.170838  2 O  py         
 
- Vector    7  Occ=0.000000D+00  E= 3.012164D-01
+ Vector    7  Occ=0.000000D+00  E= 3.012161D-01
               MO Center= -1.1D-01, -1.1D+00,  2.7D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.386857  1 H  s                 13     -1.351315  3 H  s          
-    11      0.601344  2 O  pz                 9     -0.540769  2 O  px         
-    10      0.251822  2 O  py                 7      0.235515  2 O  pz         
-     5     -0.211502  2 O  px         
+     2      1.386856  1 H  s                 13     -1.351316  3 H  s          
+    11      0.601343  2 O  pz                 9     -0.540768  2 O  px         
+    10      0.251822  2 O  py                 7      0.235514  2 O  pz         
+     5     -0.211501  2 O  px         
 
- Vector    8  Occ=0.000000D+00  E= 1.118535D+00
+ Vector    8  Occ=0.000000D+00  E= 1.118536D+00
               MO Center= -5.8D-01, -1.4D+00,  2.8D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.195645  3 H  s                  1     -0.773308  1 H  s          
-    11     -0.555748  2 O  pz                13     -0.548644  3 H  s          
-     9      0.456992  2 O  px                 2      0.317739  1 H  s          
-    10     -0.271346  2 O  py         
+    12      1.195637  3 H  s                  1     -0.773322  1 H  s          
+    11     -0.555751  2 O  pz                13     -0.548638  3 H  s          
+     9      0.456993  2 O  px                 2      0.317745  1 H  s          
+    10     -0.271348  2 O  py         
 
- Vector    9  Occ=0.000000D+00  E= 1.133066D+00
+ Vector    9  Occ=0.000000D+00  E= 1.133067D+00
               MO Center= -3.7D-02, -1.3D+00,  2.5D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      1.194413  1 H  s                 12      0.759106  3 H  s          
-     2     -0.569003  1 H  s                 13     -0.406805  3 H  s          
-     9     -0.310313  2 O  px                 4     -0.281061  2 O  s          
-    10     -0.197787  2 O  py                 6     -0.168843  2 O  py         
-     5     -0.155557  2 O  px         
+     1      1.194405  1 H  s                 12      0.759121  3 H  s          
+     2     -0.568997  1 H  s                 13     -0.406809  3 H  s          
+     9     -0.310316  2 O  px                 4     -0.281064  2 O  s          
+    10     -0.197802  2 O  py                 6     -0.168836  2 O  py         
+     5     -0.155550  2 O  px         
 
- Vector   10  Occ=0.000000D+00  E= 1.168005D+00
+ Vector   10  Occ=0.000000D+00  E= 1.168004D+00
               MO Center= -5.3D-01, -1.6D+00,  2.6D+00, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11     -0.699029  2 O  pz                 7      0.649654  2 O  pz         
-    10      0.565289  2 O  py                 6     -0.526218  2 O  py         
-     9     -0.515510  2 O  px                 5      0.477184  2 O  px         
+    10      0.565287  2 O  py                 6     -0.526216  2 O  py         
+     9     -0.515512  2 O  px                 5      0.477184  2 O  px         
 
- Vector   11  Occ=0.000000D+00  E= 1.204110D+00
+ Vector   11  Occ=0.000000D+00  E= 1.204112D+00
               MO Center= -6.8D-01, -1.9D+00,  2.5D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.896493  2 O  py                 6     -0.742293  2 O  py         
-     9      0.673659  2 O  px                 5     -0.566011  2 O  px         
-    11      0.229245  2 O  pz                 4      0.212524  2 O  s          
-     2     -0.185867  1 H  s                  7     -0.183937  2 O  pz         
-    13     -0.168467  3 H  s          
+    10      0.896489  2 O  py                 6     -0.742297  2 O  py         
+     9      0.673655  2 O  px                 5     -0.566013  2 O  px         
+    11      0.229242  2 O  pz                 4      0.212522  2 O  s          
+     2     -0.185873  1 H  s                  7     -0.183937  2 O  pz         
+    13     -0.168472  3 H  s          
 
  Vector   12  Occ=0.000000D+00  E= 1.389530D+00
               MO Center= -5.2D-01, -1.6D+00,  2.6D+00, r^2= 1.4D+00
@@ -629,15 +593,15 @@ task dft energy
   ----- ------------  ---------------      ----- ------------  ---------------
     11      1.163326  2 O  pz                 9     -1.033921  2 O  px         
      2      0.897853  1 H  s                 13     -0.884362  3 H  s          
-     7     -0.736209  2 O  pz                 5      0.656930  2 O  px         
+     7     -0.736209  2 O  pz                 5      0.656929  2 O  px         
     10      0.498185  2 O  py                 6     -0.312870  2 O  py         
 
  Vector   13  Occ=0.000000D+00  E= 1.668674D+00
               MO Center= -3.6D-01, -1.4D+00,  2.7D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.712951  2 O  s                  4     -1.706542  2 O  s          
-     2     -0.653080  1 H  s                 13     -0.636551  3 H  s          
+     8      2.712952  2 O  s                  4     -1.706542  2 O  s          
+     2     -0.653080  1 H  s                 13     -0.636552  3 H  s          
     10      0.532376  2 O  py                 9      0.406505  2 O  px         
     12     -0.331090  3 H  s                  1     -0.327029  1 H  s          
 
@@ -652,38 +616,61 @@ task dft energy
            0.096308248243           4.896728093959          -1.277822468465
            1.896794114038          -1.277822468465           3.966077698630
 
-     Multipole analysis of the density
-     ---------------------------------
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 H    1     0.59   0.50  0.09
+    2 O    8     8.82   2.00  0.89  2.91  0.98  2.04
+    3 H    1     0.59   0.50  0.09
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -0.000000      0.000000     10.000000
+
+     1   1 0 0      0.571063      0.000000     -8.781557
+     1   0 1 0      0.754958      0.000000    -29.485395
+     1   0 0 1      0.188661      0.000000     49.561844
 
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
+     2   2 0 0     -5.114367      0.000000     10.102359
+     2   1 1 0     -2.550150      0.000000     25.718437
+     2   1 0 1      1.577108      0.000000    -45.425038
+     2   0 2 0     -9.193832      0.000000     88.319266
+     2   0 1 1      3.838457      0.000000   -144.893749
+     2   0 0 2     -2.167943      0.000000    248.039717
 
-     1   1 0 0      0.571066      4.676311      4.676311     -8.781557
-     1   0 1 0      0.754964     15.120179     15.120179    -29.485395
-     1   0 0 1      0.188663    -24.686590    -24.686590     49.561844
 
-     2   2 0 0     -5.114372     -7.608365     -7.608365     10.102359
-     2   1 1 0     -2.550161    -14.134299    -14.134299     25.718437
-     2   1 0 1      1.577123     23.501080     23.501080    -45.425038
-     2   0 2 0     -9.193862    -48.756564    -48.756564     88.319266
-     2   0 1 1      3.838483     74.366116     74.366116   -144.893749
-     2   0 0 2     -2.167924   -125.103820   -125.103820    248.039717
+ Parallel integral file used       1 records with       0 large values
 
 
- Task  times  cpu:        0.1s     wall:        0.2s
+ Task  times  cpu:        0.4s     wall:        0.4s
 
 
                                 NWChem Input Module
                                 -------------------
 
 
-
-                                 NWChem DFT Module
+                                 NWChem SCF Module
                                  -----------------
 
 
 
+  ao basis        = "atoms_only"
+  functions       =    13
+  atoms           =     5
+  closed shells   =     5
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./cosmo_h2o_bq_dat.movecs
+  output vectors  = ./cosmo_h2o_bq_dat.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
 
  Summary of "ao basis" -> "atoms_only" (cartesian)
  ------------------------------------------------------------------------------
@@ -693,92 +680,73 @@ task dft energy
  O                           6-31G                   5        9   3s2p
 
 
-  Caching 1-el integrals 
 
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     5
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: 200
-          This is a Direct SCF calculation.
-          AO basis - number of functions:    13
-                     number of shells:     9
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                     Hartree-Fock (Exact) Exchange  1.000          
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        200 iters           200 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+ Forming initial guess at       0.5s
 
 
  Loading old vectors from job with title :
 
 
 
-   Time after variat. SCF:      0.1
-   Time prior to 1st pass:      0.1
 
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       65.53            65534809
-          Stack Space remaining (MW):       65.54            65535791
+ Starting SCF solution at       0.5s
 
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -75.9849156651 -8.52D+01  1.26D-06  1.94D-10     0.1
- d= 0,ls=0.0,diis     2    -75.9849156652 -6.35D-11  1.02D-06  4.26D-11     0.1
 
 
-         Total DFT energy =      -75.984915665193
-      One electron energy =     -122.976944886456
-           Coulomb energy =       46.778383658284
-    Exchange-Corr. energy =       -8.953330139886
- Nuclear repulsion energy =        9.166975702864
+ ----------------------------------------------
+         Quadratically convergent ROHF
 
- Numeric. integr. density =        0.000000000000
+ Convergence threshold     :          1.000E-04
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-07
+ ----------------------------------------------
 
-     Total iterative time =      0.0s
 
+ #quartets = 1.035D+03 #integrals = 3.715D+03 #direct =  0.0% #cached =100.0%
 
 
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
+ Integral file          = ./cosmo_h2o_bq_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 177750
+ No. of bits per label  =      8        No. of bits per value  =     64
 
- Vector    1  Occ=2.000000D+00  E=-2.055340D+01
-              MO Center= -5.3D-01, -1.6D+00,  2.6D+00, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.995772  4 O  s          
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1      -75.9849156651  4.08D-06  2.51D-06      0.5
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =    -75.984915665144
+      One-electron energy =   -122.976946778722
+      Two-electron energy =     37.825055410713
+ Nuclear repulsion energy =      9.166975702864
+
+        Time for solution =      0.0s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1  -20.5534
+    2   -1.3455
+    3   -0.7254
+    4   -0.5424
+    5   -0.4967
+    6    0.2047
+    7    0.3012
+    8    1.1185
+    9    1.1331
+   10    1.1680
+   11    1.2041
+   12    1.3895
+   13    1.6687
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
 
  Vector    2  Occ=2.000000D+00  E=-1.345498D+00
               MO Center= -4.2D-01, -1.5D+00,  2.6D+00, r^2= 5.1D-01
@@ -787,7 +755,7 @@ task dft energy
      8      0.484012  4 O  s                  4      0.470730  4 O  s          
      3     -0.213569  4 O  s          
 
- Vector    3  Occ=2.000000D+00  E=-7.253766D-01
+ Vector    3  Occ=2.000000D+00  E=-7.253763D-01
               MO Center= -4.1D-01, -1.5D+00,  2.6D+00, r^2= 8.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -795,15 +763,15 @@ task dft energy
      1     -0.264481  1 H  s                 12      0.263207  5 H  s          
     11      0.187882  4 O  pz                 9     -0.168035  4 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-5.424403D-01
+ Vector    4  Occ=2.000000D+00  E=-5.424400D-01
               MO Center= -5.9D-01, -1.7D+00,  2.6D+00, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      0.440703  4 O  py                 5      0.332000  4 O  px         
     10      0.332729  4 O  py                 8     -0.281042  4 O  s          
-     9      0.250440  4 O  px                 4     -0.166428  4 O  s          
+     9      0.250440  4 O  px                 4     -0.166427  4 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-4.967019D-01
+ Vector    5  Occ=2.000000D+00  E=-4.967015D-01
               MO Center= -5.3D-01, -1.6D+00,  2.6D+00, r^2= 6.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -815,16 +783,16 @@ task dft energy
               MO Center= -1.6D-01, -1.1D+00,  2.7D+00, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.199619  4 O  s                 13     -1.014068  5 H  s          
+     8      1.199620  4 O  s                 13     -1.014069  5 H  s          
      2     -0.983031  1 H  s                 10      0.344240  4 O  py         
      9      0.249994  4 O  px                 6      0.170838  4 O  py         
 
- Vector    7  Occ=0.000000D+00  E= 3.012160D-01
+ Vector    7  Occ=0.000000D+00  E= 3.012161D-01
               MO Center= -1.1D-01, -1.1D+00,  2.7D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.386856  1 H  s                 13     -1.351316  5 H  s          
-    11      0.601343  4 O  pz                 9     -0.540767  4 O  px         
+    11      0.601343  4 O  pz                 9     -0.540768  4 O  px         
     10      0.251822  4 O  py                 7      0.235514  4 O  pz         
      5     -0.211501  4 O  px         
 
@@ -832,19 +800,19 @@ task dft energy
               MO Center= -5.8D-01, -1.4D+00,  2.8D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.195636  5 H  s                  1     -0.773323  1 H  s          
-    11     -0.555750  4 O  pz                13     -0.548638  5 H  s          
-     9      0.456994  4 O  px                 2      0.317746  1 H  s          
-    10     -0.271347  4 O  py         
+    12      1.195637  5 H  s                  1     -0.773322  1 H  s          
+    11     -0.555751  4 O  pz                13     -0.548638  5 H  s          
+     9      0.456993  4 O  px                 2      0.317745  1 H  s          
+    10     -0.271348  4 O  py         
 
  Vector    9  Occ=0.000000D+00  E= 1.133067D+00
               MO Center= -3.7D-02, -1.3D+00,  2.5D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      1.194404  1 H  s                 12      0.759122  5 H  s          
-     2     -0.568997  1 H  s                 13     -0.406810  5 H  s          
-     9     -0.310315  4 O  px                 4     -0.281064  4 O  s          
-    10     -0.197803  4 O  py                 6     -0.168836  4 O  py         
+     1      1.194405  1 H  s                 12      0.759121  5 H  s          
+     2     -0.568997  1 H  s                 13     -0.406809  5 H  s          
+     9     -0.310316  4 O  px                 4     -0.281064  4 O  s          
+    10     -0.197802  4 O  py                 6     -0.168836  4 O  py         
      5     -0.155550  4 O  px         
 
  Vector   10  Occ=0.000000D+00  E= 1.168004D+00
@@ -855,24 +823,24 @@ task dft energy
     10      0.565287  4 O  py                 6     -0.526216  4 O  py         
      9     -0.515512  4 O  px                 5      0.477184  4 O  px         
 
- Vector   11  Occ=0.000000D+00  E= 1.204111D+00
+ Vector   11  Occ=0.000000D+00  E= 1.204112D+00
               MO Center= -6.8D-01, -1.9D+00,  2.5D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      0.896489  4 O  py                 6     -0.742297  4 O  py         
      9      0.673655  4 O  px                 5     -0.566013  4 O  px         
     11      0.229242  4 O  pz                 4      0.212522  4 O  s          
-     2     -0.185872  1 H  s                  7     -0.183937  4 O  pz         
+     2     -0.185873  1 H  s                  7     -0.183937  4 O  pz         
     13     -0.168472  5 H  s          
 
  Vector   12  Occ=0.000000D+00  E= 1.389530D+00
               MO Center= -5.2D-01, -1.6D+00,  2.6D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.163327  4 O  pz                 9     -1.033922  4 O  px         
-     2      0.897854  1 H  s                 13     -0.884363  5 H  s          
+    11      1.163326  4 O  pz                 9     -1.033921  4 O  px         
+     2      0.897853  1 H  s                 13     -0.884362  5 H  s          
      7     -0.736209  4 O  pz                 5      0.656929  4 O  px         
-    10      0.498186  4 O  py                 6     -0.312870  4 O  py         
+    10      0.498185  4 O  py                 6     -0.312870  4 O  py         
 
  Vector   13  Occ=0.000000D+00  E= 1.668674D+00
               MO Center= -3.6D-01, -1.4D+00,  2.7D+00, r^2= 1.2D+00
@@ -894,35 +862,42 @@ task dft energy
            0.096308248243           4.896728093959          -1.277822468465
            1.896794114038          -1.277822468465           3.966077698630
 
-     Multipole analysis of the density
-     ---------------------------------
+  Mulliken analysis of the total density
+  --------------------------------------
 
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 H    1     0.59   0.50  0.09
+    4 O    8     8.82   2.00  0.89  2.91  0.98  2.04
+    5 H    1     0.59   0.50  0.09
 
-     1   1 0 0      0.571062      4.676310      4.676310     -8.781557
-     1   0 1 0      0.754958     15.120176     15.120176    -29.485395
-     1   0 0 1      0.188660    -24.686592    -24.686592     49.561844
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
 
-     2   2 0 0     -5.114366     -7.608362     -7.608362     10.102359
-     2   1 1 0     -2.550148    -14.134293    -14.134293     25.718437
-     2   1 0 1      1.577106     23.501072     23.501072    -45.425038
-     2   0 2 0     -9.193828    -48.756547    -48.756547     88.319266
-     2   0 1 1      3.838454     74.366101     74.366101   -144.893749
-     2   0 0 2     -2.167945   -125.103831   -125.103831    248.039717
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -0.000000      0.000000     10.000000
 
+     1   1 0 0      0.571063      0.000000     -8.781557
+     1   0 1 0      0.754958      0.000000    -29.485395
+     1   0 0 1      0.188661      0.000000     49.561844
 
- Task  times  cpu:        0.0s     wall:        0.1s
+     2   2 0 0     -5.114367      0.000000     10.102359
+     2   1 1 0     -2.550150      0.000000     25.718437
+     2   1 0 1      1.577108      0.000000    -45.425038
+     2   0 2 0     -9.193832      0.000000     88.319266
+     2   0 1 1      3.838457      0.000000   -144.893749
+     2   0 0 2     -2.167943      0.000000    248.039717
 
 
-                                NWChem Input Module
-                                -------------------
+ Parallel integral file used       1 records with       0 large values
 
 
+ Task  times  cpu:        0.1s     wall:        0.1s
 
-                                 NWChem DFT Module
-                                 -----------------
+
+                                NWChem Input Module
+                                -------------------
 
 
                       Basis "ao basis" -> "atoms_bq" (cartesian)
@@ -1008,6 +983,22 @@ task dft energy
  O                           6-31G                   5        9   3s2p
 
 
+                                 NWChem SCF Module
+                                 -----------------
+
+
+
+  ao basis        = "atoms_bq"
+  functions       =    50
+  atoms           =     5
+  closed shells   =     5
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = ./cosmo_h2o_bq_dat.movecs
+  output vectors  = ./cosmo_h2o_bq_dat.movecs
+  use symmetry    = F
+  symmetry adapt  = F
 
 
  Summary of "ao basis" -> "atoms_bq" (cartesian)
@@ -1020,58 +1011,13 @@ task dft energy
  O                           6-31G                   5        9   3s2p
 
 
-  Caching 1-el integrals 
 
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  closed shell.
-          No. of atoms     :     5
-          No. of electrons :    10
-           Alpha electrons :     5
-            Beta electrons :     5
-          Charge           :     0
-          Spin multiplicity:     1
-          Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations: 200
-          This is a Direct SCF calculation.
-          AO basis - number of functions:    50
-                     number of shells:    21
-          Convergence on energy requested: 1.00D-06
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
-
-              XC Information
-              --------------
-                     Hartree-Fock (Exact) Exchange  1.000          
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters        200 iters           200 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho: 1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+ Forming initial guess at       0.6s
 
 
  !! nbf/nmo/basis-name mismatch 
            nbf=  50 nbf_file=  13
-           nmo=  50nmo_file=  13
+           nmo=  50 nmo_file=  13
            basis="atoms_bq" basis_file="atoms_only"
 
   Either an incorrect movecs file was specified, or linear dependence has changed,
@@ -1099,172 +1045,199 @@ task dft energy
  HOMO         =      -0.469645
  LUMO         =       0.071034
 
-   Time after variat. SCF:      0.2
-   Time prior to 1st pass:      0.2
 
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       65.53            65533365
-          Stack Space remaining (MW):       65.54            65535607
+ Starting SCF solution at       0.6s
 
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1    -75.9580479404 -8.51D+01  9.69D-03  3.11D-01     0.2
- d= 0,ls=0.0,diis     2    -75.9832066727 -2.52D-02  3.03D-03  9.70D-02     0.3
- d= 0,ls=0.0,diis     3    -75.9918177629 -8.61D-03  4.49D-04  8.90D-04     0.4
- d= 0,ls=0.0,diis     4    -75.9919582430 -1.40D-04  1.55D-04  1.77D-05     0.5
- d= 0,ls=0.0,diis     5    -75.9919631986 -4.96D-06  3.33D-05  6.73D-07     0.6
- d= 0,ls=0.0,diis     6    -75.9919634159 -2.17D-07  3.45D-06  7.14D-09     0.7
 
 
-         Total DFT energy =      -75.991963415886
-      One electron energy =     -122.925789631129
-           Coulomb energy =       46.706104308606
-    Exchange-Corr. energy =       -8.939253796227
- Nuclear repulsion energy =        9.166975702864
+ ----------------------------------------------
+         Quadratically convergent ROHF
 
- Numeric. integr. density =        0.000000000000
+ Convergence threshold     :          1.000E-04
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-07
+ ----------------------------------------------
 
-     Total iterative time =      0.5s
 
+ Integral file          = ./cosmo_h2o_bq_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     28        Max. records in file   = 177750
+ No. of bits per label  =      8        No. of bits per value  =     64
 
 
-                       DFT Final Molecular Orbital Analysis
-                       ------------------------------------
+ #quartets = 2.605D+04 #integrals = 6.570D+05 #direct =  0.0% #cached =100.0%
 
- Vector    1  Occ=2.000000D+00  E=-2.056204D+01
-              MO Center= -5.3D-01, -1.6D+00,  2.6D+00, r^2= 1.5D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    40      0.995784  4 O  s          
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1      -75.9580479105  7.89D-01  2.68D-01      0.7
+                 2      -75.9895132691  1.83D-01  9.26D-02      0.8
+                 3      -75.9919528124  9.53D-03  3.14D-03      0.9
+                 4      -75.9919634099  1.94D-05  6.56D-06      1.1
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =    -75.991963409894
+      One-electron energy =   -122.925795464828
+      Two-electron energy =     37.766856352070
+ Nuclear repulsion energy =      9.166975702864
+
+        Time for solution =      0.5s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1  -20.5620
+    2   -1.3511
+    3   -0.7313
+    4   -0.5492
+    5   -0.5024
+    6    0.0997
+    7    0.2439
+    8    0.3204
+    9    0.3373
+   10    0.4871
+   11    0.5932
+   12    0.7052
+   13    0.7529
+   14    1.1361
+   15    1.1750
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
 
  Vector    2  Occ=2.000000D+00  E=-1.351096D+00
               MO Center= -4.3D-01, -1.5D+00,  2.6D+00, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    45      0.490505  4 O  s                 41      0.470780  4 O  s          
+    45      0.490506  4 O  s                 41      0.470780  4 O  s          
     40     -0.213989  4 O  s          
 
- Vector    3  Occ=2.000000D+00  E=-7.312943D-01
+ Vector    3  Occ=2.000000D+00  E=-7.312967D-01
               MO Center= -4.2D-01, -1.5D+00,  2.6D+00, r^2= 7.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      0.359432  4 O  pz                42     -0.321636  4 O  px         
-     1     -0.264619  1 H  s                 49      0.261591  5 H  s          
-    48      0.190072  4 O  pz                46     -0.169604  4 O  px         
+    44      0.359432  4 O  pz                42     -0.321635  4 O  px         
+     1     -0.264620  1 H  s                 49      0.261592  5 H  s          
+    48      0.190072  4 O  pz                46     -0.169603  4 O  px         
     43      0.150599  4 O  py         
 
- Vector    4  Occ=2.000000D+00  E=-5.492341D-01
+ Vector    4  Occ=2.000000D+00  E=-5.492330D-01
               MO Center= -5.7D-01, -1.7D+00,  2.6D+00, r^2= 7.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      0.442503  4 O  py                42      0.331739  4 O  px         
+    43      0.442502  4 O  py                42      0.331738  4 O  px         
     47      0.324313  4 O  py                46      0.258317  4 O  px         
-    45     -0.233305  4 O  s                 41     -0.168348  4 O  s          
+    45     -0.233305  4 O  s                 41     -0.168349  4 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-5.023709D-01
+ Vector    5  Occ=2.000000D+00  E=-5.023725D-01
               MO Center= -5.1D-01, -1.6D+00,  2.6D+00, r^2= 6.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     44      0.432519  4 O  pz                43     -0.346295  4 O  py         
-    48      0.323792  4 O  pz                42      0.318781  4 O  px         
-    47     -0.274573  4 O  py                46      0.259413  4 O  px         
+    48      0.323792  4 O  pz                42      0.318782  4 O  px         
+    47     -0.274572  4 O  py                46      0.259414  4 O  px         
 
- Vector    6  Occ=0.000000D+00  E= 9.971468D-02
+ Vector    6  Occ=0.000000D+00  E= 9.971519D-02
               MO Center=  1.6D+00, -1.1D+00,  2.5D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.561478  2 bq s                  5     -0.900754  2 bq s          
-    45     -0.288895  4 O  s                 50      0.182296  5 H  s          
-     4      0.170234  2 bq s          
+     6      1.561481  2 bq s                  5     -0.900756  2 bq s          
+    45     -0.288893  4 O  s                 50      0.182294  5 H  s          
+     4      0.170235  2 bq s          
 
- Vector    7  Occ=0.000000D+00  E= 2.439471D-01
+ Vector    7  Occ=0.000000D+00  E= 2.439475D-01
               MO Center= -2.1D-01, -8.3D-01,  3.1D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    50      1.366439  5 H  s                 45     -0.975845  4 O  s          
-     6     -0.967782  2 bq s                 39      0.514106  3 bq s          
-    47     -0.433914  4 O  py                 2      0.405953  1 H  s          
-    48     -0.295902  4 O  pz                 5      0.263027  2 bq s          
+    50      1.366442  5 H  s                 45     -0.975843  4 O  s          
+     6     -0.967775  2 bq s                 39      0.514103  3 bq s          
+    47     -0.433915  4 O  py                 2      0.405947  1 H  s          
+    48     -0.295904  4 O  pz                 5      0.263024  2 bq s          
     43     -0.202062  4 O  py         
 
- Vector    8  Occ=0.000000D+00  E= 3.203737D-01
+ Vector    8  Occ=0.000000D+00  E= 3.203742D-01
               MO Center=  4.7D-01, -4.5D-01,  2.6D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    39      1.655073  3 bq s                 50     -0.779446  5 H  s          
-     6     -0.700132  2 bq s                 45      0.604188  4 O  s          
-     2     -0.481460  1 H  s                 10     -0.317137  2 bq px         
-    13      0.172529  2 bq px         
+    39      1.655074  3 bq s                 50     -0.779448  5 H  s          
+     6     -0.700140  2 bq s                 45      0.604182  4 O  s          
+     2     -0.481445  1 H  s                 10     -0.317140  2 bq px         
+    13      0.172531  2 bq px         
 
- Vector    9  Occ=0.000000D+00  E= 3.372837D-01
+ Vector    9  Occ=0.000000D+00  E= 3.372839D-01
               MO Center=  6.2D-01, -1.3D+00,  2.2D+00, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      2.229165  1 H  s                  6     -1.129622  2 bq s          
-    45     -0.752495  4 O  s                 50     -0.611383  5 H  s          
-    46     -0.577360  4 O  px                 5      0.542019  2 bq s          
-    48      0.534443  4 O  pz                12      0.524612  2 bq pz         
-    10     -0.300281  2 bq px                13      0.261494  2 bq px         
+     2      2.229172  1 H  s                  6     -1.129619  2 bq s          
+    45     -0.752504  4 O  s                 50     -0.611374  5 H  s          
+    46     -0.577361  4 O  px                 5      0.542013  2 bq s          
+    48      0.534441  4 O  pz                12      0.524611  2 bq pz         
+    10     -0.300279  2 bq px                13      0.261494  2 bq px         
 
- Vector   10  Occ=0.000000D+00  E= 4.871329D-01
+ Vector   10  Occ=0.000000D+00  E= 4.871334D-01
               MO Center=  1.2D+00, -1.2D+00,  2.4D+00, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      3.582062  2 bq s                  6     -1.310381  2 bq s          
-     2     -0.818408  1 H  s                 12     -0.779252  2 bq pz         
+     5      3.582062  2 bq s                  6     -1.310383  2 bq s          
+     2     -0.818402  1 H  s                 12     -0.779259  2 bq pz         
      4     -0.709750  2 bq s                 27     -0.420505  2 bq dzz        
-    25     -0.416312  2 bq dyy               22     -0.374420  2 bq dxx        
-    15      0.350763  2 bq pz                45      0.347569  4 O  s          
+    25     -0.416313  2 bq dyy               22     -0.374420  2 bq dxx        
+    15      0.350765  2 bq pz                45      0.347567  4 O  s          
 
- Vector   11  Occ=0.000000D+00  E= 5.931791D-01
+ Vector   11  Occ=0.000000D+00  E= 5.931795D-01
               MO Center=  1.4D+00, -1.1D+00,  2.4D+00, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      2.535817  2 bq pz                15     -1.372150  2 bq pz         
-     5      1.197551  2 bq s                 30     -1.006426  2 bq fxxz       
-    11     -1.000902  2 bq py                35     -1.003676  2 bq fyyz       
-    37     -1.004102  2 bq fzzz               2     -0.886618  1 H  s          
-    10     -0.770113  2 bq px                 9     -0.683709  2 bq pz         
+     5      1.197554  2 bq s                 30     -1.006426  2 bq fxxz       
+    11     -1.000908  2 bq py                35     -1.003676  2 bq fyyz       
+    37     -1.004102  2 bq fzzz               2     -0.886617  1 H  s          
+    10     -0.770104  2 bq px                 9     -0.683709  2 bq pz         
 
- Vector   12  Occ=0.000000D+00  E= 7.052462D-01
+ Vector   12  Occ=0.000000D+00  E= 7.052465D-01
               MO Center=  1.3D+00, -1.1D+00,  2.4D+00, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      3.132115  2 bq py                14     -1.888983  2 bq py         
-     2     -1.640118  1 H  s                 12      1.266273  2 bq pz         
-    29     -1.233619  2 bq fxxy              34     -1.227738  2 bq fyyy       
-    36     -1.227454  2 bq fyzz              39      1.100511  3 bq s          
-     8     -0.840942  2 bq py                15     -0.754575  2 bq pz         
+    11      3.132125  2 bq py                14     -1.888985  2 bq py         
+     2     -1.640112  1 H  s                 12      1.266272  2 bq pz         
+    29     -1.233622  2 bq fxxy              34     -1.227742  2 bq fyyy       
+    36     -1.227458  2 bq fyzz              39      1.100513  3 bq s          
+     8     -0.840944  2 bq py                15     -0.754575  2 bq pz         
 
- Vector   13  Occ=0.000000D+00  E= 7.528734D-01
+ Vector   13  Occ=0.000000D+00  E= 7.528741D-01
               MO Center=  1.3D+00, -1.2D+00,  2.4D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      2.934620  2 bq px                13     -2.092841  2 bq px         
-     2     -1.654049  1 H  s                  6      1.456833  2 bq s          
-    28     -1.136738  2 bq fxxx              31     -1.130414  2 bq fxyy       
-    33     -1.129907  2 bq fxzz              11     -0.978485  2 bq py         
-    39     -0.880503  3 bq s                  7     -0.782058  2 bq px         
+    10      2.934616  2 bq px                13     -2.092841  2 bq px         
+     2     -1.654051  1 H  s                  6      1.456831  2 bq s          
+    28     -1.136736  2 bq fxxx              31     -1.130412  2 bq fxyy       
+    33     -1.129905  2 bq fxzz              11     -0.978481  2 bq py         
+    39     -0.880500  3 bq s                  7     -0.782056  2 bq px         
 
- Vector   14  Occ=0.000000D+00  E= 1.136085D+00
+ Vector   14  Occ=0.000000D+00  E= 1.136086D+00
               MO Center= -7.3D-01, -1.3D+00,  3.0D+00, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    49      1.139141  5 H  s                 46      0.711209  4 O  px         
-    50     -0.620349  5 H  s                 10      0.498406  2 bq px         
-     1     -0.421293  1 H  s                 44     -0.373746  4 O  pz         
-    42     -0.318359  4 O  px                13     -0.303936  2 bq px         
-    43     -0.244583  4 O  py                31     -0.203130  2 bq fxyy       
+    49      1.139137  5 H  s                 46      0.711212  4 O  px         
+    50     -0.620345  5 H  s                 10      0.498418  2 bq px         
+     1     -0.421300  1 H  s                 44     -0.373751  4 O  pz         
+    42     -0.318359  4 O  px                13     -0.303939  2 bq px         
+    43     -0.244576  4 O  py                31     -0.203135  2 bq fxyy       
 
- Vector   15  Occ=0.000000D+00  E= 1.174997D+00
+ Vector   15  Occ=0.000000D+00  E= 1.174998D+00
               MO Center=  2.2D-01, -1.5D+00,  2.5D+00, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.770309  2 bq px                 1     -0.934510  1 H  s          
-    31     -0.715673  2 bq fxyy              33     -0.712964  2 bq fxzz       
-    28     -0.702235  2 bq fxxx              12      0.595746  2 bq pz         
-    43      0.592361  4 O  py                13     -0.562836  2 bq px         
-     2      0.522252  1 H  s                  7     -0.481746  2 bq px         
+    10      1.770277  2 bq px                 1     -0.934499  1 H  s          
+    31     -0.715660  2 bq fxyy              33     -0.712951  2 bq fxzz       
+    28     -0.702223  2 bq fxxx              12      0.595746  2 bq pz         
+    43      0.592368  4 O  py                13     -0.562820  2 bq px         
+     2      0.522259  1 H  s                  7     -0.481738  2 bq px         
 
 
  center of mass
@@ -1277,26 +1250,40 @@ task dft energy
            0.096308248243           4.896728093959          -1.277822468465
            1.896794114038          -1.277822468465           3.966077698630
 
-     Multipole analysis of the density
-     ---------------------------------
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 H    1     0.54   0.50  0.04
+    2 X    0     0.05  -0.00 -0.00  0.02  0.02  0.00 -0.03  0.03 -0.00 -0.01  0.02
+    3 X    0     0.04  -0.00  0.04
+    4 O    8     8.79   2.00  0.90  2.91  0.98  2.01
+    5 H    1     0.58   0.50  0.08
 
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0      0.000000     -5.000000     -5.000000     10.000000
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
 
-     1   1 0 0      0.489882      4.635719      4.635719     -8.781557
-     1   0 1 0      0.695037     15.090216     15.090216    -29.485395
-     1   0 0 1      0.190550    -24.685647    -24.685647     49.561844
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0      0.000000      0.000000     10.000000
 
-     2   2 0 0     -5.095894     -7.599127     -7.599127     10.102359
-     2   1 1 0     -2.325847    -14.022142    -14.022142     25.718437
-     2   1 0 1      1.137944     23.281491     23.281491    -45.425038
-     2   0 2 0     -8.957936    -48.638601    -48.638601     88.319266
-     2   0 1 1      3.555536     74.224642     74.224642   -144.893749
-     2   0 0 2     -2.173831   -125.106774   -125.106774    248.039717
+     1   1 0 0      0.489876      0.000000     -8.781557
+     1   0 1 0      0.695030      0.000000    -29.485395
+     1   0 0 1      0.190549      0.000000     49.561844
 
+     2   2 0 0     -5.095892      0.000000     10.102359
+     2   1 1 0     -2.325828      0.000000     25.718437
+     2   1 0 1      1.137917      0.000000    -45.425038
+     2   0 2 0     -8.957904      0.000000     88.319266
+     2   0 1 1      3.555502      0.000000   -144.893749
+     2   0 0 2     -2.173843      0.000000    248.039717
 
- Task  times  cpu:        0.6s     wall:        0.7s
+
+ Parallel integral file used      16 records with       0 large values
+
+
+ Task  times  cpu:        0.6s     wall:        0.6s
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -1307,11 +1294,11 @@ task dft energy
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  278      278     2872      669     2404        0        0      406     
-number of processes/call 1.61e+00 1.43e+00 1.18e+00 0.00e+00 0.00e+00
-bytes total:             5.02e+06 1.09e+06 3.75e+06 0.00e+00 0.00e+00 3.25e+03
-bytes remote:            1.94e+06 2.05e+05 1.42e+06 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 396856 bytes
+calls:  462      459     4606     2914     2542        0        0      178     
+number of processes/call -5.36e+14 7.44e+14 1.05e+13 0.00e+00 0.00e+00
+bytes total:             5.72e+06 3.64e+06 7.91e+05 0.00e+00 0.00e+00 1.42e+03
+bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 260000 bytes
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -1320,11 +1307,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        22	        25
+	maximum number of blocks	        17	        14
 	current total bytes		         0	         0
-	maximum total bytes		   3220336	  22511776
-	maximum total K-bytes		      3221	     22512
-	maximum total M-bytes		         4	        23
+	maximum total bytes		  14699712	  22510312
+	maximum total K-bytes		     14700	     22511
+	maximum total M-bytes		        15	        23
 
 
                                 NWChem Input Module
@@ -1339,31 +1326,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
-
-                              AUTHORS & CONTRIBUTORS
-                              ----------------------
           E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-     F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, J. Mullin,
-        P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
-     R. J. Harrison, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha,
-       V. Tipparaju, M. Krishnan, B. E. Van Kuiken,  A. Vazquez-Mayagoitia,
-        L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,
-      L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza,
-   K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
-       D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
-        K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
-   B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long,
-        B. Meng,T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann,
-      G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong,
-                                     Z.Zhang.
-
- Total times  cpu:        0.7s     wall:        2.1s
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        1.2s     wall:        1.2s
diff --git a/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out b/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out
index aaa5956575e..9116204f0e8 100644
--- a/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out
+++ b/QA/tests/cosmo_h2o_dft/cosmo_h2o_dft.out
@@ -1,6 +1,5 @@
- argument  1 = cosmo_h2o_dft.nw
-All connections between all procs tested: SUCCESS
- 
+ argument  1 = ./cosmo_h2o_dft.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -46,26 +45,26 @@ task dft property
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.5
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2013
+
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -81,20 +80,21 @@ task dft property
            Job information
            ---------------
 
-    hostname        = arcen
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Thu Oct 16 13:02:05 2014
-
-    compiled        = Thu_Oct_16_12:14:56_2014
-    source          = /home/d3y133/nwchem-dev/nwchem-newest
-    nwchem branch   = Development
-    nwchem revision = 26300
-    ga revision     = 10506
-    input           = cosmo_h2o_dft.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 13:56:06 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_h2o_dft.nw
     prefix          = cosmo_h2o_dft_dat.
     data base       = ./cosmo_h2o_dft_dat.db
     status          = startup
-    nproc           =        1
+    nproc           =        4
     time left       =     -1s
 
 
@@ -102,52 +102,52 @@ task dft property
            Memory information
            ------------------
 
-    heap     =   13107194 doubles =    100.0 Mbytes
-    stack    =   13107199 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428793 doubles =    400.0 Mbytes
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
                                    cosmo_h2o_dft
                                    -------------
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
- 
- 
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 H                    1.0000     0.29000000    -1.47800000     2.13300000
     2 O                    8.0000    -0.52600000    -1.64200000     2.60200000
     3 H                    1.0000    -0.72900000    -0.98900000     3.27800000
- 
+
       Atomic Mass 
       ----------- 
- 
+
       H                  1.007825
       O                 15.994910
- 
+
 
  Effective nuclear repulsion energy (a.u.)       9.1628016539
 
@@ -156,8 +156,8 @@ task dft property
         X                 Y               Z
  ---------------- ---------------- ----------------
     -8.7815566689   -29.4853945998    49.5618435025
- 
- 
+
+
             XYZ format geometry
             -------------------
      3
@@ -165,7 +165,7 @@ task dft property
  H                     0.29000000    -1.47800000     2.13300000
  O                    -0.52600000    -1.64200000     2.60200000
  H                    -0.72900000    -0.98900000     3.27800000
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -194,20 +194,20 @@ task dft property
   xc_inp: hfexch multiplicative factor not found.
                               NWChem Property Module
                               ----------------------
- 
- 
+
+
                                    cosmo_h2o_dft
- 
+
   itol2e modified to match energy
   convergence criterion.
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
                                    cosmo_h2o_dft
- 
- 
+
+
 
 
  Summary of "ao basis" -> "ao basis" (cartesian)
@@ -218,7 +218,7 @@ task dft property
  O                           6-31G                   5        9   3s2p
 
 
- 
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -232,17 +232,6 @@ task dft property
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  1.000  1.300
-    2  8.000  1.720
-    3  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -252,21 +241,34 @@ task dft property
      2   -0.99399587   -3.10293007    4.91706702     1.720
      3   -1.37761025   -1.86893900    6.19452179     1.300
  number of segments per atom =         32
- number of   points per atom =        128
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
     1 (     18,     0 )       0
     2 (     26,     0 )       0
     3 (     17,     0 )       0
  number of -cosmo- surface points =       61
- molecular surface =     10.535 angstrom**2
- molecular volume  =      5.404 angstrom**3
- G(cav/disp)       =      0.913 kcal/mol
+ molecular surface =     42.141 angstrom**2
+ molecular volume  =     21.615 angstrom**3
+ G(cav/disp)       =      1.071 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  1.000  1.300
+    2  8.000  1.720
+    3  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
   Caching 1-el integrals 
- 
+  itol2e modified to match energy
+  convergence criterion.
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -282,20 +284,20 @@ task dft property
           This is a Direct SCF calculation.
           AO basis - number of functions:    13
                      number of shells:     9
-          Convergence on energy requested: 1.00D-07
-          Convergence on density requested: 1.00D-05
-          Convergence on gradient requested: 5.00D-04
- 
+          Convergence on energy requested:  1.00D-07
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
               XC Information
               --------------
                      Hartree-Fock (Exact) Exchange  1.000          
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
           total energy or number of iterations. 
           Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
           DIIS, if invoked, will attempt to extrapolate 
           using up to (NFOCK): 10 stored Fock matrices.
 
@@ -304,21 +306,21 @@ task dft property
           dE  on:    start            ASAP                start   
           dE off:    2 iters        200 iters           200 iters 
 
- 
+
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho: 1.00D-11
+          Density screening/tol_rho:  1.00D-11
           AO Gaussian exp screening on grid/accAOfunc:  16
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul: 1.00D-08
+          Schwarz screening/accCoul:  1.00D-08
+
 
- 
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:         -75.75081731
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -327,12 +329,12 @@ task dft property
  2-e energy   =      36.605923
  HOMO         =      -0.468658
  LUMO         =       0.113391
- 
-   Time after variat. SCF:      0.0
-   Time prior to 1st pass:      0.0
+
+   Time after variat. SCF:      0.1
+   Time prior to 1st pass:      0.1
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.11            13105690
+           Heap Space remaining (MW):       13.11            13105708
           Stack Space remaining (MW):       13.11            13106972
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
@@ -340,241 +342,256 @@ task dft property
      COSMO gas phase
  d= 0,ls=0.0,diis     1    -75.9504799103 -8.51D+01  2.93D-02  3.18D-01     0.1
  d= 0,ls=0.0,diis     2    -75.9768470171 -2.64D-02  1.00D-02  9.03D-02     0.1
- d= 0,ls=0.0,diis     3    -75.9847782864 -7.93D-03  1.82D-03  9.54D-04     0.1
- d= 0,ls=0.0,diis     4    -75.9849420289 -1.64D-04  3.64D-04  2.14D-05     0.1
+ d= 0,ls=0.0,diis     3    -75.9847782865 -7.93D-03  1.82D-03  9.54D-04     0.1
+ d= 0,ls=0.0,diis     4    -75.9849420290 -1.64D-04  3.64D-04  2.14D-05     0.1
  d= 0,ls=0.0,diis     5    -75.9849470684 -5.04D-06  6.65D-05  4.82D-07     0.1
- d= 0,ls=0.0,diis     6    -75.9849472000 -1.32D-07  6.19D-06  4.10D-09     0.1
- d= 0,ls=0.0,diis     7    -75.9849472012 -1.20D-09  2.02D-06  1.87D-10     0.2
+ d= 0,ls=0.0,diis     6    -75.9849472001 -1.32D-07  6.19D-06  4.10D-09     0.2
+ d= 0,ls=0.0,diis     7    -75.9849472013 -1.20D-09  2.02D-06  1.87D-10     0.2
  Alternative 1
- -atmefc- energy =       0.054597667558
- -elcefc- energy =      -0.083708737728
- -efcefc- energy =       0.014555535085
+ -atmefc- energy =       0.056379358756
+ -elcefc- energy =      -0.085788539472
+ -efcefc- energy =       0.014704590358
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.014555535085
- -allefc- energy =      -0.029111070170     -0.029111070170
- -ecos  - energy =       0.069153202643
+ -solnrg- energy =      -0.014704590358
+ -allefc- energy =      -0.029409180716     -0.029409180716
+ -ecos  - energy =       0.071083949114
  Alternative 2
- -atmefc- energy =       0.054597667558
- -elcefc- energy =      -0.083708737728
- -allefc- energy =      -0.029111070170
- -solnrg- energy =      -0.014555535085
- -ecos  - energy =       0.069153202643
+ -atmefc- energy =       0.056379358756
+ -elcefc- energy =      -0.085788539472
+ -allefc- energy =      -0.029409180716
+ -solnrg- energy =      -0.014704590358
+ -ecos  - energy =       0.071083949114
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       13.11            13105410
+           Heap Space remaining (MW):       13.11            13105428
           Stack Space remaining (MW):       13.11            13106972
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1    -75.9995027364 -1.46D-02  5.83D-03  4.17D-03     0.2
+ d= 0,ls=0.0,diis     1    -75.9996517917 -1.47D-02  5.87D-03  4.22D-03     0.2
  Alternative 1
- -atmefc- energy =       0.058154449310
- -elcefc- energy =      -0.090851194136
- -efcefc- energy =       0.016348372413
+ -atmefc- energy =       0.060116153832
+ -elcefc- energy =      -0.093151595876
+ -efcefc- energy =       0.016517721022
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.016348372413
- -allefc- energy =      -0.032696744826     -0.032696744826
- -ecos  - energy =       0.074502821723
+ -solnrg- energy =      -0.016517721022
+ -allefc- energy =      -0.033035442044     -0.033035442044
+ -ecos  - energy =       0.076633874854
  Alternative 2
- -atmefc- energy =       0.058154449310
- -elcefc- energy =      -0.090851194136
- -allefc- energy =      -0.032696744826
- -solnrg- energy =      -0.016348372413
- -ecos  - energy =       0.074502821723
- d= 0,ls=0.0,diis     2    -76.0006175482 -1.11D-03  2.38D-03  8.52D-04     0.2
+ -atmefc- energy =       0.060116153832
+ -elcefc- energy =      -0.093151595876
+ -allefc- energy =      -0.033035442044
+ -solnrg- energy =      -0.016517721022
+ -ecos  - energy =       0.076633874854
+ d= 0,ls=0.0,diis     2    -76.0007796418 -1.13D-03  2.40D-03  8.64D-04     0.2
  Alternative 1
- -atmefc- energy =       0.059079902401
- -elcefc- energy =      -0.092878858655
- -efcefc- energy =       0.016899478127
+ -atmefc- energy =       0.061086237265
+ -elcefc- energy =      -0.095237635307
+ -efcefc- energy =       0.017075699021
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.016899478127
- -allefc- energy =      -0.033798956254     -0.033798956254
- -ecos  - energy =       0.075979380528
+ -solnrg- energy =      -0.017075699021
+ -allefc- energy =      -0.034151398043     -0.034151398043
+ -ecos  - energy =       0.078161936286
  Alternative 2
- -atmefc- energy =       0.059079902401
- -elcefc- energy =      -0.092878858655
- -allefc- energy =      -0.033798956254
- -solnrg- energy =      -0.016899478127
- -ecos  - energy =       0.075979380528
- d= 0,ls=0.0,diis     3    -76.0007923613 -1.75D-04  1.12D-03  1.49D-04     0.3
+ -atmefc- energy =       0.061086237265
+ -elcefc- energy =      -0.095237635307
+ -allefc- energy =      -0.034151398043
+ -solnrg- energy =      -0.017075699021
+ -ecos  - energy =       0.078161936286
+ d= 0,ls=0.0,diis     3    -76.0009569142 -1.77D-04  1.13D-03  1.51D-04     0.2
  Alternative 1
- -atmefc- energy =       0.059716208197
- -elcefc- energy =      -0.094193992665
- -efcefc- energy =       0.017238892234
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.017238892234
- -allefc- energy =      -0.034477784468     -0.034477784468
- -ecos  - energy =       0.076955100431
+ -atmefc- energy =       0.061755610180
+ -elcefc- energy =      -0.096596796260
+ -efcefc- energy =       0.017420593040
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.017420593040
+ -allefc- energy =      -0.034841186080     -0.034841186080
+ -ecos  - energy =       0.079176203220
  Alternative 2
- -atmefc- energy =       0.059716208197
- -elcefc- energy =      -0.094193992665
- -allefc- energy =      -0.034477784468
- -solnrg- energy =      -0.017238892234
- -ecos  - energy =       0.076955100431
- d= 0,ls=0.0,diis     4    -76.0008261691 -3.38D-05  2.81D-04  4.62D-06     0.3
+ -atmefc- energy =       0.061755610180
+ -elcefc- energy =      -0.096596796260
+ -allefc- energy =      -0.034841186080
+ -solnrg- energy =      -0.017420593040
+ -ecos  - energy =       0.079176203220
+ d= 0,ls=0.0,diis     4    -76.0009912188 -3.43D-05  2.80D-04  4.61D-06     0.2
  Alternative 1
- -atmefc- energy =       0.059799408210
- -elcefc- energy =      -0.094379316839
- -efcefc- energy =       0.017289954314
+ -atmefc- energy =       0.061841301628
+ -elcefc- energy =      -0.096784865109
+ -efcefc- energy =       0.017471781741
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.017289954314
- -allefc- energy =      -0.034579908629     -0.034579908629
- -ecos  - energy =       0.077089362525
+ -solnrg- energy =      -0.017471781741
+ -allefc- energy =      -0.034943563481     -0.034943563481
+ -ecos  - energy =       0.079313083368
  Alternative 2
- -atmefc- energy =       0.059799408210
- -elcefc- energy =      -0.094379316839
- -allefc- energy =      -0.034579908629
- -solnrg- energy =      -0.017289954314
- -ecos  - energy =       0.077089362525
- d= 0,ls=0.0,diis     5    -76.0008277291 -1.56D-06  3.57D-05  1.06D-07     0.3
+ -atmefc- energy =       0.061841301628
+ -elcefc- energy =      -0.096784865109
+ -allefc- energy =      -0.034943563481
+ -solnrg- energy =      -0.017471781741
+ -ecos  - energy =       0.079313083368
+ d= 0,ls=0.0,diis     5    -76.0009927699 -1.55D-06  3.56D-05  1.06D-07     0.2
  Alternative 1
- -atmefc- energy =       0.059800537406
- -elcefc- energy =      -0.094383909104
- -efcefc- energy =       0.017291685849
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.017291685849
- -allefc- energy =      -0.034583371699     -0.034583371699
- -ecos  - energy =       0.077092223255
+ -atmefc- energy =       0.061842468983
+ -elcefc- energy =      -0.096789470007
+ -efcefc- energy =       0.017473500512
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.017473500512
+ -allefc- energy =      -0.034947001025     -0.034947001025
+ -ecos  - energy =       0.079315969495
  Alternative 2
- -atmefc- energy =       0.059800537406
- -elcefc- energy =      -0.094383909104
- -allefc- energy =      -0.034583371699
- -solnrg- energy =      -0.017291685849
- -ecos  - energy =       0.077092223255
- d= 0,ls=0.0,diis     6    -76.0008277642 -3.51D-08  5.70D-06  2.82D-09     0.4
-
-
-         Total DFT energy =      -76.000827764211
-      One electron energy =     -123.142356011896
-           Coulomb energy =       46.860473574236
-    Exchange-Corr. energy =       -8.958839203709
+ -atmefc- energy =       0.061842468983
+ -elcefc- energy =      -0.096789470007
+ -allefc- energy =      -0.034947001025
+ -solnrg- energy =      -0.017473500512
+ -ecos  - energy =       0.079315969495
+ d= 0,ls=0.0,diis     6    -76.0009928050 -3.50D-08  5.75D-06  2.86D-09     0.3
+
+
+         Total DFT energy =      -76.000992804950
+      One electron energy =     -123.145357902247
+           Coulomb energy =       46.861131435296
+    Exchange-Corr. energy =       -8.958883961398
  Nuclear repulsion energy =        9.162801653904
 
+             COSMO energy =        0.079315969495
+
  Numeric. integr. density =        0.000000000000
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.2s
 
 
-                  COSMO solvation results
-                  -----------------------
-  
-                 gas phase energy =       -75.9849472012
-                 sol phase energy =       -76.0008277642
- (electrostatic) solvation energy =         0.0158805630 (    9.97 kcal/mol)
- 
+                                   COSMO solvation results
+                                   -----------------------
+
+                 gas phase energy =       -75.984947201259
+                 sol phase energy =       -76.000992804950
+ (electrostatic) solvation energy =         0.016045603691 (   10.07 kcal/mol)
+
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
- Vector    1  Occ=2.000000D+00  E=-2.055208D+01
+
+ Vector    1  Occ=2.000000D+00  E=-2.055225D+01
               MO Center= -5.3D-01, -1.6D+00,  2.6D+00, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.995763  2 O  s          
- 
- Vector    2  Occ=2.000000D+00  E=-1.342538D+00
+
+ Vector    2  Occ=2.000000D+00  E=-1.342747D+00
               MO Center= -4.3D-01, -1.5D+00,  2.6D+00, r^2= 5.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.493082  2 O  s                  4      0.471277  2 O  s          
-     3     -0.214704  2 O  s          
- 
- Vector    3  Occ=2.000000D+00  E=-7.219693D-01
+     8      0.493256  2 O  s                  4      0.471230  2 O  s          
+     3     -0.214709  2 O  s                  1      0.136190  1 H  s          
+    12      0.133789  3 H  s                  6      0.074067  2 O  py         
+     5      0.057317  2 O  px                10      0.036792  2 O  py         
+     9      0.027837  2 O  px         
+
+ Vector    3  Occ=2.000000D+00  E=-7.220191D-01
               MO Center= -4.2D-01, -1.5D+00,  2.6D+00, r^2= 7.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.361187  2 O  pz                 5     -0.324374  2 O  px         
-     1     -0.255577  1 H  s                 12      0.254146  3 H  s          
-    11      0.202660  2 O  pz                 9     -0.181855  2 O  px         
-     6      0.151903  2 O  py         
- 
- Vector    4  Occ=2.000000D+00  E=-5.520180D-01
+     7      0.361339  2 O  pz                 5     -0.324383  2 O  px         
+     1     -0.255606  1 H  s                 12      0.254110  3 H  s          
+    11      0.202790  2 O  pz                 9     -0.181762  2 O  px         
+     6      0.151981  2 O  py                13      0.094733  3 H  s          
+     2     -0.093834  1 H  s                 10      0.085750  2 O  py         
+
+ Vector    4  Occ=2.000000D+00  E=-5.521941D-01
               MO Center= -5.9D-01, -1.7D+00,  2.6D+00, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.444200  2 O  py                10      0.344346  2 O  py         
-     5      0.333764  2 O  px                 9      0.258443  2 O  px         
-     8     -0.254835  2 O  s          
- 
- Vector    5  Occ=2.000000D+00  E=-5.009275D-01
+     6      0.443961  2 O  py                10      0.344232  2 O  py         
+     5      0.333967  2 O  px                 9      0.258684  2 O  px         
+     8     -0.254678  2 O  s                  4     -0.147057  2 O  s          
+    12      0.131353  3 H  s                  1      0.129658  1 H  s          
+     7      0.111315  2 O  pz                11      0.086445  2 O  pz         
+
+ Vector    5  Occ=2.000000D+00  E=-5.012137D-01
               MO Center= -5.3D-01, -1.6D+00,  2.6D+00, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.428711  2 O  pz                11      0.349651  2 O  pz         
-     6     -0.344666  2 O  py                 5      0.315909  2 O  px         
-    10     -0.281575  2 O  py                 9      0.258068  2 O  px         
- 
- Vector    6  Occ=0.000000D+00  E= 2.272827D-01
+     7      0.428471  2 O  pz                11      0.349716  2 O  pz         
+     6     -0.344961  2 O  py                 5      0.315642  2 O  px         
+    10     -0.281858  2 O  py                 9      0.257961  2 O  px         
+
+ Vector    6  Occ=0.000000D+00  E= 2.274477D-01
               MO Center= -1.6D-01, -1.1D+00,  2.7D+00, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.188982  2 O  s                 13     -1.008121  3 H  s          
-     2     -0.983454  1 H  s                 10      0.342506  2 O  py         
-     9      0.250684  2 O  px                 6      0.152990  2 O  py         
- 
- Vector    7  Occ=0.000000D+00  E= 3.263938D-01
-              MO Center= -1.1D-01, -1.1D+00,  2.7D+00, r^2= 2.8D+00
+     8      1.188591  2 O  s                 13     -1.005998  3 H  s          
+     2     -0.985438  1 H  s                 10      0.341917  2 O  py         
+     9      0.251233  2 O  px                 6      0.152884  2 O  py         
+     4      0.128935  2 O  s                  5      0.111474  2 O  px         
+     3     -0.090817  2 O  s                 11      0.090482  2 O  pz         
+
+ Vector    7  Occ=0.000000D+00  E= 3.266826D-01
+              MO Center= -1.2D-01, -1.1D+00,  2.7D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.377578  1 H  s                 13     -1.346045  3 H  s          
-    11      0.593703  2 O  pz                 9     -0.533372  2 O  px         
-    10      0.248952  2 O  py                 7      0.235399  2 O  pz         
-     5     -0.210997  2 O  px         
- 
- Vector    8  Occ=0.000000D+00  E= 1.121124D+00
+     2      1.375971  1 H  s                 13     -1.347372  3 H  s          
+    11      0.593717  2 O  pz                 9     -0.532984  2 O  px         
+    10      0.249353  2 O  py                 7      0.235513  2 O  pz         
+     5     -0.210825  2 O  px                 6      0.099338  2 O  py         
+    12     -0.042989  3 H  s                  1      0.042176  1 H  s          
+
+ Vector    8  Occ=0.000000D+00  E= 1.121232D+00
               MO Center= -5.2D-01, -1.5D+00,  2.7D+00, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.102546  3 H  s                  1     -0.901961  1 H  s          
-    11     -0.603936  2 O  pz                 9      0.539066  2 O  px         
-    13     -0.465498  3 H  s                  2      0.343598  1 H  s          
-    10     -0.266678  2 O  py         
- 
- Vector    9  Occ=0.000000D+00  E= 1.149713D+00
+    12      1.100390  3 H  s                  1     -0.904682  1 H  s          
+    11     -0.605054  2 O  pz                 9      0.538317  2 O  px         
+    13     -0.464528  3 H  s                  2      0.345232  1 H  s          
+    10     -0.265940  2 O  py                 7     -0.088170  2 O  pz         
+     6     -0.062107  2 O  py                 5      0.043931  2 O  px         
+
+ Vector    9  Occ=0.000000D+00  E= 1.149593D+00
               MO Center= -1.1D-01, -1.2D+00,  2.6D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      1.099177  1 H  s                 12      0.887417  3 H  s          
-     2     -0.530329  1 H  s                 13     -0.476280  3 H  s          
-     4     -0.277993  2 O  s                  9     -0.253511  2 O  px         
-    10     -0.203548  2 O  py                 6     -0.195395  2 O  py         
- 
- Vector   10  Occ=0.000000D+00  E= 1.160383D+00
+     1      1.097155  1 H  s                 12      0.890550  3 H  s          
+     2     -0.529108  1 H  s                 13     -0.476788  3 H  s          
+     4     -0.278018  2 O  s                  9     -0.253778  2 O  px         
+    10     -0.205519  2 O  py                 6     -0.194587  2 O  py         
+     5     -0.146461  2 O  px                 3      0.068259  2 O  s          
+
+ Vector   10  Occ=0.000000D+00  E= 1.159987D+00
               MO Center= -5.3D-01, -1.6D+00,  2.6D+00, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11     -0.699128  2 O  pz                 7      0.650582  2 O  pz         
-    10      0.565968  2 O  py                 6     -0.529680  2 O  py         
-     9     -0.508715  2 O  px                 5      0.479382  2 O  px         
- 
- Vector   11  Occ=0.000000D+00  E= 1.187319D+00
+    11     -0.699061  2 O  pz                 7      0.651485  2 O  pz         
+    10      0.564117  2 O  py                 6     -0.527417  2 O  py         
+     9     -0.510713  2 O  px                 5      0.480837  2 O  px         
+
+ Vector   11  Occ=0.000000D+00  E= 1.187120D+00
               MO Center= -6.9D-01, -1.9D+00,  2.5D+00, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.881040  2 O  py                 6     -0.736847  2 O  py         
-     9      0.660903  2 O  px                 5     -0.564158  2 O  px         
-     4      0.263818  2 O  s                 11      0.230401  2 O  pz         
-     7     -0.184875  2 O  pz         
- 
- Vector   12  Occ=0.000000D+00  E= 1.387026D+00
+    10      0.882217  2 O  py                 6     -0.738727  2 O  py         
+     9      0.659370  2 O  px                 5     -0.563003  2 O  px         
+     4      0.262992  2 O  s                 11      0.228425  2 O  pz         
+     7     -0.183516  2 O  pz                 2     -0.150351  1 H  s          
+    13     -0.132176  3 H  s                 12     -0.116943  3 H  s          
+
+ Vector   12  Occ=0.000000D+00  E= 1.387051D+00
               MO Center= -5.0D-01, -1.6D+00,  2.6D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.140629  2 O  pz                 9     -1.012015  2 O  px         
-     2      0.927754  1 H  s                 13     -0.913884  3 H  s          
-     7     -0.739688  2 O  pz                 5      0.659435  2 O  px         
-    10      0.488085  2 O  py                 6     -0.313288  2 O  py         
- 
- Vector   13  Occ=0.000000D+00  E= 1.673988D+00
+    11      1.140488  2 O  pz                 9     -1.012544  2 O  px         
+     2      0.928008  1 H  s                 13     -0.913919  3 H  s          
+     7     -0.739446  2 O  pz                 5      0.659620  2 O  px         
+    10      0.487900  2 O  py                 6     -0.313208  2 O  py         
+     1     -0.083521  1 H  s                 12      0.059713  3 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 1.673690D+00
               MO Center= -3.5D-01, -1.4D+00,  2.7D+00, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      2.719835  2 O  s                  4     -1.701170  2 O  s          
-     2     -0.664106  1 H  s                 13     -0.647810  3 H  s          
-    10      0.559400  2 O  py                 9      0.426212  2 O  px         
-    12     -0.331780  3 H  s                  1     -0.327593  1 H  s          
-     6     -0.157201  2 O  py         
- 
+     8      2.720001  2 O  s                  4     -1.701296  2 O  s          
+     2     -0.664137  1 H  s                 13     -0.648322  3 H  s          
+    10      0.559297  2 O  py                 9      0.425838  2 O  px         
+    12     -0.331493  3 H  s                  1     -0.327300  1 H  s          
+     6     -0.157165  2 O  py                11      0.136908  2 O  pz         
+
 
  center of mass
  --------------
@@ -585,25 +602,27 @@ task dft property
            3.924693981154           0.096308248243           1.896794114038
            0.096308248243           4.896728093959          -1.277822468465
            1.896794114038          -1.277822468465           3.966077698630
- 
+
      Multipole analysis of the density
      ---------------------------------
- 
+
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
- 
-     1   1 0 0      0.629166      4.705361      4.705361     -8.781557
-     1   0 1 0      0.833922     15.159658     15.159658    -29.485395
-     1   0 0 1      0.208527    -24.676658    -24.676658     49.561844
- 
-     2   2 0 0     -5.149070     -7.625714     -7.625714     10.102359
-     2   1 1 0     -2.802131    -14.260284    -14.260284     25.718437
-     2   1 0 1      1.776147     23.600593     23.600593    -45.425038
-     2   0 2 0     -9.631123    -48.975195    -48.975195     88.319266
-     2   0 1 1      4.215708     74.554728     74.554728   -144.893749
-     2   0 0 2     -1.898246   -124.968981   -124.968981    248.039717
- 
+
+     1   1 0 0      0.628918      4.705238      4.705238     -8.781557
+     1   0 1 0      0.834479     15.159937     15.159937    -29.485395
+     1   0 0 1      0.209160    -24.676342    -24.676342     49.561844
+
+     2   2 0 0     -5.148262     -7.625310     -7.625310     10.102359
+     2   1 1 0     -2.802249    -14.260343    -14.260343     25.718437
+     2   1 0 1      1.773420     23.599229     23.599229    -45.425038
+     2   0 2 0     -9.633947    -48.976607    -48.976607     88.319266
+     2   0 1 1      4.217442     74.555596     74.555596   -144.893749
+     2   0 0 2     -1.891293   -124.965505   -124.965505    248.039717
+
+ scftyp:RHF
+ theory:dft                           
 
           --------------
           Electric field
@@ -614,17 +633,17 @@ task dft property
    Atom       X         Y         Z                        Electric field (a.u.)
                                               X              Y              Z           Field
   ------------------------------------------------------------------------------------------------
-    1 H    0.54802  -2.79302   4.03079       0.086185       0.012246      -0.053737       0.102301
-    2 O   -0.99400  -3.10293   4.91707      -0.131411      -0.172430      -0.042429       0.220909
-    3 H   -1.37761  -1.86894   6.19452      -0.024855       0.061416       0.067950       0.094905
+    1 H    0.54802  -2.79302   4.03079       0.086312       0.012147      -0.053967       0.102517
+    2 O   -0.99400  -3.10293   4.91707      -0.131526      -0.172476      -0.042337       0.220997
+    3 H   -1.37761  -1.86894   6.19452      -0.025512       0.061310       0.068115       0.095128
+
+ Task  times  cpu:        0.2s     wall:        0.2s
+
 
- Task  times  cpu:        0.4s     wall:        0.4s
- 
- 
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -635,12 +654,12 @@ task dft property
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  212      212     2683      515     2753        0        0      513     
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total:             7.55e+05 2.54e+05 5.93e+05 0.00e+00 0.00e+00 4.10e+03
-bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 52728 bytes
- 
+calls:  212      212     1023      311     1043        0        0      224     
+number of processes/call 1.07e+14 -3.22e+13 1.23e+14 0.00e+00 0.00e+00
+bytes total:             5.58e+05 1.64e+05 3.10e+05 0.00e+00 0.00e+00 1.79e+03
+bytes remote:            1.35e+05 1.70e+04 9.20e+04 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 39368 bytes
+
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -649,44 +668,64 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        26	        26
+	maximum number of blocks	        24	        27
 	current total bytes		         0	         0
-	maximum total bytes		   3214552	  22510488
+	maximum total bytes		   3214272	  22510504
 	maximum total K-bytes		      3215	     22511
 	maximum total M-bytes		         4	        23
- 
- 
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-        S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov,
-    F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-         P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein,
-    D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        0.4s     wall:        0.5s
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        0.3s     wall:        0.3s
diff --git a/QA/tests/cosmo_h3co/cosmo_h3co.out b/QA/tests/cosmo_h3co/cosmo_h3co.out
index cf72e45193c..c22c28f9e4f 100644
--- a/QA/tests/cosmo_h3co/cosmo_h3co.out
+++ b/QA/tests/cosmo_h3co/cosmo_h3co.out
@@ -1,4 +1,4 @@
- argument  1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/cosmo_h3co/cosmo_h3co.nw
+ argument  1 = ./cosmo_h3co.nw
 
 
 
@@ -39,15 +39,15 @@ task scf optimize
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2018
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -72,21 +72,21 @@ task scf optimize
            Job information
            ---------------
 
-    hostname        = durian
-    program         = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem
-    date            = Wed Sep 25 00:43:49 2019
-
-    compiled        = Wed_Sep_25_00:28:29_2019
-    source          = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem
-    nwchem branch   = Development
-    nwchem revision = 26821eaa
-    ga revision     = 5.7.0
-    use scalapack   = T
-    input           = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/cosmo_h3co/cosmo_h3co.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:56:53 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_h3co.nw
     prefix          = h3co_dat.
     data base       = ./h3co_dat.db
     status          = startup
-    nproc           =        2
+    nproc           =        4
     time left       =     -1s
 
 
@@ -94,10 +94,10 @@ task scf optimize
            Memory information
            ------------------
 
-    heap     =  208704542 doubles =   1592.3 Mbytes
-    stack    =  208704539 doubles =   1592.3 Mbytes
-    global   =  417409088 doubles =   3184.6 Mbytes (distinct from heap & stack)
-    total    =  834818169 doubles =   6369.2 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -256,7 +256,7 @@ task scf optimize
  fixed trust radius                (trust) =   0.300000
  maximum step size to saddle      (sadstp) =   0.100000
  energy precision                  (eprec) =   1.0D-07
- maximum number of steps          (nptopt) =   20
+ maximum number of steps          (nptopt) =   40
  initial hessian option           (inhess) =    0
  line search option               (linopt) =    1
  hessian update option            (modupd) =    1
@@ -416,19 +416,6 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -452,6 +439,19 @@ task scf optimize
  molecular surface =     63.480 angstrom**2
  molecular volume  =     35.859 angstrom**3
  G(cav/disp)       =      1.177 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -525,7 +525,7 @@ task scf optimize
     16 a1         17 a1         18 e          19 e       
 
 
- Starting SCF solution at       0.1s
+ Starting SCF solution at       0.2s
 
 
 
@@ -539,42 +539,54 @@ task scf optimize
 
      COSMO gas phase
 
+ #quartets = 6.629D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3co_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120028
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -114.2840466082  1.28D+00  4.83D-01      0.1
-                 2     -114.3777046457  2.00D-01  8.02D-02      0.2
-                 3     -114.3810582773  1.34D-02  5.65D-03      0.3
-                 4     -114.3810797925  1.19D-04  4.35D-05      0.5
-                 5     -114.3810797941  8.48D-06  3.36D-06      0.6
+                 1     -114.2840465885  1.28D+00  4.83D-01      0.3
+                 2     -114.3777046318  2.00D-01  8.02D-02      0.3
+                 3     -114.3810582620  1.34D-02  5.65D-03      0.4
+                 4     -114.3810797776  1.19D-04  4.35D-05      0.5
+                 5     -114.3810797791  8.48D-06  3.36D-06      0.5
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -114.5087615008  1.35D-01  5.83D-02      0.7
-                 2     -114.5120058229  2.77D-02  1.42D-02      0.9
-                 3     -114.5121143398  5.27D-03  2.68D-03      1.0
-                 4     -114.5121144949  9.76D-04  4.75D-04      1.3
-                 5     -114.5121138207  1.80D-04  8.82D-05      1.5
-                 6     -114.5121136775  3.32D-05  1.67D-05      1.7
+                 1     -114.5065245377  1.37D-01  5.87D-02      0.5
+                 2     -114.5100177188  2.77D-02  1.41D-02      0.6
+                 3     -114.5101542170  5.23D-03  2.64D-03      0.7
+                 4     -114.5101588630  9.58D-04  4.63D-04      0.8
+                 5     -114.5101590167  1.75D-04  8.52D-05      0.8
+                 6     -114.5101590218  3.20D-05  1.60D-05      0.9
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =      -114.3810797941
-                 sol phase energy =      -114.5121136775
- (electrostatic) solvation energy =         0.1310338834 (   82.23 kcal/mol)
+                 gas phase energy =      -114.3810797791
+                 sol phase energy =      -114.5101590218
+ (electrostatic) solvation energy =         0.1290792426 (   81.00 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -114.512113677465
-      One-electron energy =   -235.029283002936
-      Two-electron energy =     81.743576607339
+         Total SCF energy =   -114.510159021751
+      One-electron energy =   -235.026376434484
+      Two-electron energy =     81.744433073277
  Nuclear repulsion energy =     34.505872551266
-             COSMO energy =      4.267720166866
+             COSMO energy =      4.265911788189
 
-        Time for solution =      1.6s
+        Time for solution =      0.7s
 
 
 
@@ -597,183 +609,180 @@ task scf optimize
 
               1      
     1  -20.3854
-    2  -11.2127
-    3   -1.1824
-    4   -0.8264
-    5   -0.5435
-    6   -0.5435
-    7   -0.4675
+    2  -11.2122
+    3   -1.1822
+    4   -0.8260
+    5   -0.5430
+    6   -0.5430
+    7   -0.4673
     8   -0.3049
     9   -0.3049
-   10    0.2812
-   11    0.3661
-   12    0.3661
-   13    0.4181
-   14    0.8158
-   15    0.8158
-   16    0.9126
-   17    1.1315
-   18    1.1640
-   19    1.1640
+   10    0.2819
+   11    0.3666
+   12    0.3666
+   13    0.4184
+   14    0.8165
+   15    0.8165
+   16    0.9130
+   17    1.1316
+   18    1.1645
+   19    1.1645
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    2  Occ=2.000000D+00  E=-1.121269D+01  Symmetry=a1
-              MO Center=  6.8D-21, -7.0D-21,  5.6D-01, r^2= 2.7D-02
+ Vector    2  Occ=2.000000D+00  E=-1.121216D+01  Symmetry=a1
+              MO Center= -3.0D-21, -2.6D-21,  5.6D-01, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.995808  2 C  s          
+    16      0.995807  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.182373D+00  Symmetry=a1
-              MO Center=  1.2D-19, -1.3D-18, -4.5D-01, r^2= 6.5D-01
+ Vector    3  Occ=2.000000D+00  E=-1.182196D+00  Symmetry=a1
+              MO Center=  9.0D-19, -8.8D-19, -4.5D-01, r^2= 6.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.437657  1 O  s                  2      0.420222  1 O  s          
-     1     -0.195168  1 O  s                 17      0.190543  2 C  s          
+     6      0.438191  1 O  s                  2      0.420295  1 O  s          
+     1     -0.195243  1 O  s                 17      0.190400  2 C  s          
 
- Vector    4  Occ=2.000000D+00  E=-8.263752D-01  Symmetry=a1
-              MO Center=  3.3D-18, -2.1D-17,  6.0D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.260001D-01  Symmetry=a1
+              MO Center=  1.2D-17, -1.6D-17,  6.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.308624  1 O  s                 17     -0.306771  2 C  s          
-    21     -0.304966  2 C  s                  2      0.196062  1 O  s          
-    20     -0.165148  2 C  pz                16      0.158469  2 C  s          
+     6      0.308070  1 O  s                 17     -0.306859  2 C  s          
+    21     -0.305049  2 C  s                  2      0.195893  1 O  s          
+    20     -0.164978  2 C  pz                16      0.158535  2 C  s          
 
- Vector    5  Occ=2.000000D+00  E=-5.434643D-01  Symmetry=e
-              MO Center= -1.3D-01, -1.5D-01,  4.9D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-5.429556D-01  Symmetry=e
+              MO Center= -3.0D-02,  1.9D-01,  4.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19     -0.292399  2 C  py                18      0.268646  2 C  px         
-    33      0.208866  4 H  s                 35     -0.198899  5 H  s          
-    34      0.195328  4 H  s                 36     -0.186007  5 H  s          
-     4     -0.172125  1 O  py                 3      0.158142  1 O  px         
+    18      0.377418  2 C  px                 3      0.222666  1 O  px         
+    31      0.209999  3 H  s                 35     -0.197353  5 H  s          
+    32      0.196331  3 H  s                 36     -0.184508  5 H  s          
+    22      0.179723  2 C  px         
 
- Vector    6  Occ=2.000000D+00  E=-5.434643D-01  Symmetry=e
-              MO Center=  1.3D-01,  1.5D-01,  4.9D-01, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-5.429556D-01  Symmetry=e
+              MO Center=  3.0D-02, -1.9D-01,  4.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.292399  2 C  px                19      0.268646  2 C  py         
-    31      0.235423  3 H  s                 32      0.220163  3 H  s          
-     3      0.172125  1 O  px                 4      0.158142  1 O  py         
+    19      0.377418  2 C  py                33     -0.235185  4 H  s          
+     4      0.222666  1 O  py                34     -0.219877  4 H  s          
+    23      0.179723  2 C  py         
 
- Vector    7  Occ=2.000000D+00  E=-4.674549D-01  Symmetry=a1
-              MO Center=  6.9D-18,  7.2D-18, -4.7D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-4.673186D-01  Symmetry=a1
+              MO Center=  4.6D-18, -1.9D-18, -4.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.467717  1 O  pz                20     -0.363106  2 C  pz         
-     6     -0.347755  1 O  s                  9      0.343667  1 O  pz         
+     5      0.467826  1 O  pz                20     -0.363050  2 C  pz         
+     6     -0.347961  1 O  s                  9      0.343615  1 O  pz         
 
- Vector    8  Occ=2.000000D+00  E=-3.049287D-01  Symmetry=e
-              MO Center= -6.5D-02,  6.0D-02, -4.1D-01, r^2= 1.4D+00
+ Vector    8  Occ=2.000000D+00  E=-3.049054D-01  Symmetry=e
+              MO Center=  6.7D-02, -5.8D-02, -4.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.550875  1 O  px                 7      0.514626  1 O  px         
-    36      0.274193  5 H  s                 32     -0.195798  3 H  s          
-    35      0.163880  5 H  s          
+     4      0.550308  1 O  py                 8      0.514518  1 O  py         
+    34      0.269520  4 H  s                 32     -0.206691  3 H  s          
+    33      0.161444  4 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-3.049287D-01  Symmetry=e
-              MO Center=  6.5D-02, -6.0D-02, -4.1D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-3.049054D-01  Symmetry=e
+              MO Center= -6.7D-02,  5.8D-02, -4.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.550875  1 O  py                 8      0.514626  1 O  py         
-    34      0.271349  4 H  s                 32     -0.203567  3 H  s          
-    33      0.162180  4 H  s          
+     3      0.550308  1 O  px                 7      0.514518  1 O  px         
+    36      0.274941  5 H  s                 32     -0.191882  3 H  s          
+    35      0.164691  5 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 2.812027D-01  Symmetry=a1
-              MO Center=  2.7D-17, -3.9D-16,  1.1D+00, r^2= 3.6D+00
+ Vector   10  Occ=0.000000D+00  E= 2.818557D-01  Symmetry=a1
+              MO Center= -2.0D-16, -4.5D-16,  1.1D+00, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.469038  2 C  s                 32     -1.244189  3 H  s          
-    34     -1.244189  4 H  s                 36     -1.244189  5 H  s          
-    24      0.810175  2 C  pz                20      0.176619  2 C  pz         
+    21      2.472403  2 C  s                 32     -1.244380  3 H  s          
+    34     -1.244380  4 H  s                 36     -1.244380  5 H  s          
+    24      0.806582  2 C  pz                20      0.176674  2 C  pz         
 
- Vector   11  Occ=0.000000D+00  E= 3.660581D-01  Symmetry=e
-              MO Center= -4.6D-01, -9.2D-02,  9.6D-01, r^2= 3.0D+00
+ Vector   11  Occ=0.000000D+00  E= 3.665757D-01  Symmetry=e
+              MO Center= -4.7D-01,  5.5D-02,  9.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.854792  5 H  s                 22      1.334126  2 C  px         
-    34     -1.303291  4 H  s                 23     -0.714482  2 C  py         
-    32     -0.551501  3 H  s                 18      0.327099  2 C  px         
-     7     -0.288986  1 O  px                19     -0.175175  2 C  py         
-     8      0.154764  1 O  py         
+    36      1.900088  5 H  s                 22      1.430006  2 C  px         
+    34     -1.068849  4 H  s                 32     -0.831239  3 H  s          
+    23     -0.496010  2 C  py                18      0.350456  2 C  px         
+     7     -0.309647  1 O  px         
 
- Vector   12  Occ=0.000000D+00  E= 3.660581D-01  Symmetry=e
-              MO Center=  4.6D-01,  9.2D-02,  9.6D-01, r^2= 3.0D+00
+ Vector   12  Occ=0.000000D+00  E= 3.665757D-01  Symmetry=e
+              MO Center=  4.7D-01, -5.5D-02,  9.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.823320  3 H  s                 34     -1.389274  4 H  s          
-    23     -1.334126  2 C  py                22     -0.714482  2 C  px         
-    36     -0.434046  5 H  s                 19     -0.327099  2 C  py         
-     8      0.288986  1 O  py                18     -0.175175  2 C  px         
-     7      0.154764  1 O  px         
+    32      1.714117  3 H  s                 34     -1.576932  4 H  s          
+    23     -1.430006  2 C  py                22     -0.496010  2 C  px         
+    19     -0.350456  2 C  py                 8      0.309647  1 O  py         
 
- Vector   13  Occ=0.000000D+00  E= 4.180677D-01  Symmetry=a1
-              MO Center= -3.1D-17,  1.1D-16,  6.5D-01, r^2= 2.6D+00
+ Vector   13  Occ=0.000000D+00  E= 4.183723D-01  Symmetry=a1
+              MO Center= -5.7D-18,  3.1D-17,  6.5D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.798138  1 O  s                 24      1.731962  2 C  pz         
-    21     -1.639093  2 C  s                  9      0.987989  1 O  pz         
-     5      0.200423  1 O  pz         
+     6      1.797601  1 O  s                 24      1.733349  2 C  pz         
+    21     -1.633526  2 C  s                  9      0.987730  1 O  pz         
+     5      0.200274  1 O  pz         
 
- Vector   14  Occ=0.000000D+00  E= 8.158374D-01  Symmetry=e
-              MO Center=  9.7D-02,  1.9D-01,  5.4D-01, r^2= 2.1D+00
+ Vector   14  Occ=0.000000D+00  E= 8.164520D-01  Symmetry=e
+              MO Center=  2.0D-01,  6.9D-02,  5.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.377787  2 C  py                22     -1.001046  2 C  px         
-    19     -0.595470  2 C  py                33      0.467172  4 H  s          
-    18      0.432645  2 C  px                35     -0.388896  5 H  s          
-    34      0.339728  4 H  s                 36     -0.282806  5 H  s          
-     8     -0.225038  1 O  py                 7      0.163504  1 O  px         
+    22      1.445972  2 C  px                23     -0.899492  2 C  py         
+    18     -0.625004  2 C  px                35      0.478799  5 H  s          
+    19      0.388794  2 C  py                33     -0.365257  4 H  s          
+    36      0.348055  5 H  s                 34     -0.265518  4 H  s          
+     7     -0.236092  1 O  px         
 
- Vector   15  Occ=0.000000D+00  E= 8.158374D-01  Symmetry=e
-              MO Center= -9.7D-02, -1.9D-01,  5.4D-01, r^2= 2.1D+00
+ Vector   15  Occ=0.000000D+00  E= 8.164520D-01  Symmetry=e
+              MO Center= -2.0D-01, -6.9D-02,  5.4D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.377787  2 C  px                23      1.001046  2 C  py         
-    18     -0.595470  2 C  px                31     -0.494251  3 H  s          
-    19     -0.432645  2 C  py                32     -0.359420  3 H  s          
-    35      0.314914  5 H  s                 36      0.229006  5 H  s          
-     7     -0.225038  1 O  px                33      0.179337  4 H  s          
+    23      1.445972  2 C  py                22      0.899492  2 C  px         
+    19     -0.625004  2 C  py                31     -0.487316  3 H  s          
+    18     -0.388794  2 C  px                32     -0.354247  3 H  s          
+    33      0.341988  4 H  s                 34      0.248603  4 H  s          
+     8     -0.236092  1 O  py                26     -0.171020  2 C  dxy        
 
- Vector   16  Occ=0.000000D+00  E= 9.125832D-01  Symmetry=a1
-              MO Center= -2.3D-17,  3.8D-18,  1.2D-01, r^2= 1.4D+00
+ Vector   16  Occ=0.000000D+00  E= 9.129733D-01  Symmetry=a1
+              MO Center= -1.2D-17, -1.0D-18,  1.2D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.018963  2 C  pz                24     -0.985234  2 C  pz         
-     6     -0.550136  1 O  s                 17     -0.465378  2 C  s          
-     5      0.315081  1 O  pz                 2      0.249356  1 O  s          
-     9      0.220237  1 O  pz                21      0.152440  2 C  s          
+    20      1.018899  2 C  pz                24     -0.985491  2 C  pz         
+     6     -0.549956  1 O  s                 17     -0.465206  2 C  s          
+     5      0.315195  1 O  pz                 2      0.249296  1 O  s          
+     9      0.220030  1 O  pz                21      0.151187  2 C  s          
 
- Vector   17  Occ=0.000000D+00  E= 1.131543D+00  Symmetry=a1
-              MO Center= -1.2D-15,  3.4D-16, -5.1D-01, r^2= 2.5D+00
+ Vector   17  Occ=0.000000D+00  E= 1.131560D+00  Symmetry=a1
+              MO Center= -2.6D-16, -1.9D-16, -5.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.553211  1 O  s                 21      1.542392  2 C  s          
-     2     -0.900409  1 O  s                 24      0.555529  2 C  pz         
-     9     -0.524124  1 O  pz                17     -0.494588  2 C  s          
-     5      0.468907  1 O  pz                15     -0.402259  1 O  dzz        
-    31     -0.356914  3 H  s                 33     -0.356914  4 H  s          
+     6      1.555165  1 O  s                 21      1.540265  2 C  s          
+     2     -0.901005  1 O  s                 24      0.555791  2 C  pz         
+     9     -0.524132  1 O  pz                17     -0.494117  2 C  s          
+     5      0.469426  1 O  pz                15     -0.402591  1 O  dzz        
+    31     -0.356174  3 H  s                 33     -0.356174  4 H  s          
 
- Vector   18  Occ=0.000000D+00  E= 1.163951D+00  Symmetry=e
-              MO Center= -2.7D-01,  1.8D-01,  8.1D-01, r^2= 1.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.164467D+00  Symmetry=e
+              MO Center= -2.2D-01,  2.4D-01,  8.1D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.480521  5 H  s                 22      1.218449  2 C  px         
-    32     -0.954923  3 H  s                 18     -0.868479  2 C  px         
-    35     -0.782044  5 H  s                 34     -0.525598  4 H  s          
-    31      0.504411  3 H  s                 33      0.277633  4 H  s          
-    27      0.244301  2 C  dxz               12     -0.187339  1 O  dxz        
+    36      1.441891  5 H  s                 22      1.223798  2 C  px         
+    32     -1.082447  3 H  s                 18     -0.872270  2 C  px         
+    35     -0.761654  5 H  s                 31      0.571784  3 H  s          
+    34     -0.359444  4 H  s                 27      0.245451  2 C  dxz        
+    33      0.189870  4 H  s                 12     -0.188266  1 O  dxz        
 
- Vector   19  Occ=0.000000D+00  E= 1.163951D+00  Symmetry=e
-              MO Center=  2.7D-01, -1.8D-01,  8.1D-01, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.164467D+00  Symmetry=e
+              MO Center=  2.2D-01, -2.4D-01,  8.1D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.406104  4 H  s                 23      1.218449  2 C  py         
-    32     -1.158234  3 H  s                 19     -0.868479  2 C  py         
-    33     -0.742735  4 H  s                 31      0.611804  3 H  s          
-    36     -0.247871  5 H  s                 29      0.244301  2 C  dyz        
-    26      0.200741  2 C  dxy               14     -0.187339  1 O  dyz        
+    34      1.457427  4 H  s                 23      1.223798  2 C  py         
+    32     -1.040001  3 H  s                 19     -0.872270  2 C  py         
+    33     -0.769861  4 H  s                 31      0.549363  3 H  s          
+    36     -0.417426  5 H  s                 29      0.245451  2 C  dyz        
+    35      0.220498  5 H  s                 14     -0.188266  1 O  dyz        
 
 
  center of mass
@@ -791,7 +800,7 @@ task scf optimize
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 O    8     9.04   2.00  0.85  2.85  1.06  2.27  0.01
+    1 O    8     9.04   2.00  0.85  2.85  1.06  2.28  0.01
     2 C    6     6.05   2.00  0.64  1.95  0.53  0.82  0.12
     3 H    1     0.97   0.55  0.42
     4 H    1     0.97   0.55  0.42
@@ -805,15 +814,18 @@ task scf optimize
      0   0 0 0     -1.000000      0.000000     17.000000
 
      1   1 0 0     -0.000000      0.000000      0.000000
-     1   0 1 0     -0.000000      0.000000     -0.000000
-     1   0 0 1      1.429549      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000     -0.000000
+     1   0 0 1      1.432317      0.000000      0.000000
 
-     2   2 0 0    -11.387985      0.000000      5.475494
+     2   2 0 0    -11.385012      0.000000      5.475494
      2   1 1 0      0.000000      0.000000      0.000000
      2   1 0 1     -0.000000      0.000000      0.000000
-     2   0 2 0    -11.387985      0.000000      5.475494
-     2   0 1 1     -0.000000      0.000000     -0.000000
-     2   0 0 2    -14.272938      0.000000     35.326586
+     2   0 2 0    -11.385012      0.000000      5.475494
+     2   0 1 1      0.000000      0.000000     -0.000000
+     2   0 0 2    -14.276644      0.000000     35.326586
+
+
+ Parallel integral file used       4 records with       0 large values
 
                               NWChem Gradients Module
                               -----------------------
@@ -829,24 +841,24 @@ task scf optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o      -0.000000  -0.000000  -1.499342    0.000000   0.000000  -0.001234
-   2 c       0.000000   0.000000   1.058235    0.000000   0.000000   0.024822
-   3 h       1.350987   1.350987   1.881773   -0.002307  -0.002307  -0.007863
-   4 h       0.494495  -1.845482   1.881773   -0.000845   0.003152  -0.007863
-   5 h      -1.845482   0.494495   1.881773    0.003152  -0.000845  -0.007863
+   1 o      -0.000000  -0.000000  -1.499342   -0.000000  -0.000000  -0.001833
+   2 c       0.000000   0.000000   1.058235   -0.000000   0.000000   0.024796
+   3 h       1.350987   1.350987   1.881773   -0.002422  -0.002422  -0.007654
+   4 h       0.494495  -1.845482   1.881773   -0.000887   0.003308  -0.007654
+   5 h      -1.845482   0.494495   1.881773    0.003308  -0.000887  -0.007654
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.04   |       0.26   |
+                 |  CPU   |       0.01   |       0.18   |
                  ----------------------------------------
-                 |  WALL  |       0.04   |       0.26   |
+                 |  WALL  |       0.01   |       0.18   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0    -114.51211368  0.0D+00  0.00611  0.00412  0.00000  0.00000      2.1
+@    0    -114.51015902  0.0D+00  0.00618  0.00411  0.00000  0.00000      1.2
                                                                     
 
 
@@ -858,16 +870,16 @@ task scf optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.35341    0.00123
-    2 Stretch                  2     3                       1.10096   -0.00611
-    3 Stretch                  2     4                       1.10096   -0.00611
-    4 Stretch                  2     5                       1.10096   -0.00611
-    5 Bend                     1     2     3               113.31798   -0.00286
-    6 Bend                     1     2     4               113.31798   -0.00286
-    7 Bend                     1     2     5               113.31798   -0.00286
-    8 Bend                     3     2     4               105.36538    0.00324
-    9 Bend                     3     2     5               105.36538    0.00324
-   10 Bend                     4     2     5               105.36538    0.00324
+    1 Stretch                  1     2                       1.35341    0.00183
+    2 Stretch                  2     3                       1.10096   -0.00618
+    3 Stretch                  2     4                       1.10096   -0.00618
+    4 Stretch                  2     5                       1.10096   -0.00618
+    5 Bend                     1     2     3               113.31798   -0.00274
+    6 Bend                     1     2     4               113.31798   -0.00274
+    7 Bend                     1     2     5               113.31798   -0.00274
+    8 Bend                     3     2     4               105.36538    0.00310
+    9 Bend                     3     2     5               105.36538    0.00310
+   10 Bend                     4     2     5               105.36538    0.00310
 
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -891,29 +903,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.53379718     1.720
-     2    0.00000000    0.00000000    1.02082779     2.000
-     3    1.34550959    1.34550959    1.90572780     1.300
-     4    0.49249069   -1.83800028    1.90572780     1.300
-     5   -1.83800028    0.49249069    1.90572780     1.300
+     1   -0.00000000    0.00000000   -1.53132118     1.720
+     2   -0.00000000   -0.00000000    1.02186930     2.000
+     3    1.34638868    1.34638868    1.90455530     1.300
+     4    0.49281246   -1.83920114    1.90455530     1.300
+     5   -1.83920114    0.49281246    1.90455530     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -924,9 +923,22 @@ task scf optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     64.113 angstrom**2
- molecular volume  =     36.202 angstrom**3
- G(cav/disp)       =      1.181 kcal/mol
+ molecular surface =     64.093 angstrom**2
+ molecular volume  =     36.188 angstrom**3
+ G(cav/disp)       =      1.180 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -965,7 +977,7 @@ task scf optimize
         e          20
 
 
- Forming initial guess at       2.1s
+ Forming initial guess at       1.2s
 
 
  Loading old vectors from job with title :
@@ -988,7 +1000,7 @@ task scf optimize
     16 a1         17 a1         18 e          19 e       
 
 
- Starting SCF solution at       2.1s
+ Starting SCF solution at       1.2s
 
 
 
@@ -1002,40 +1014,52 @@ task scf optimize
 
      COSMO gas phase
 
+ #quartets = 6.629D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3co_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120026
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -114.3775073796  1.82D-01  6.95D-02      2.1
-                 2     -114.3826823745  8.26D-03  3.09D-03      2.2
-                 3     -114.3826901824  2.02D-05  7.71D-06      2.5
+                 1     -114.3774612299  1.83D-01  7.03D-02      1.3
+                 2     -114.3826995326  8.39D-03  2.51D-03      1.4
+                 3     -114.3827075349  2.07D-05  6.41D-06      1.5
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -114.5095485786  1.34D-01  5.55D-02      2.5
-                 2     -114.5127390120  2.79D-02  1.39D-02      2.7
-                 3     -114.5128518982  5.45D-03  2.71D-03      2.9
-                 4     -114.5128524396  1.04D-03  4.93D-04      3.1
-                 5     -114.5128517711  1.96D-04  9.42D-05      3.4
-                 6     -114.5128516229  3.72D-05  1.84D-05      3.5
+                 1     -114.5073246047  1.35D-01  5.48D-02      1.5
+                 2     -114.5107535367  2.78D-02  1.38D-02      1.6
+                 3     -114.5108931018  5.38D-03  2.66D-03      1.7
+                 4     -114.5108980948  1.01D-03  4.77D-04      1.8
+                 5     -114.5108982680  1.89D-04  9.00D-05      1.8
+                 6     -114.5108982740  3.53D-05  1.73D-05      1.9
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =      -114.3826901824
-                 sol phase energy =      -114.5128516229
- (electrostatic) solvation energy =         0.1301614405 (   81.68 kcal/mol)
+                 gas phase energy =      -114.3827075349
+                 sol phase energy =      -114.5108982740
+ (electrostatic) solvation energy =         0.1281907391 (   80.44 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -114.512851622930
-      One-electron energy =   -234.738696499924
-      Two-electron energy =     81.580373610048
- Nuclear repulsion energy =     34.382758011960
-             COSMO energy =      4.262713254986
+         Total SCF energy =   -114.510898273967
+      One-electron energy =   -234.762037984054
+      Two-electron energy =     81.594402759808
+ Nuclear repulsion energy =     34.395947651103
+             COSMO energy =      4.260789299175
 
-        Time for solution =      1.5s
+        Time for solution =      0.7s
 
 
 
@@ -1057,194 +1081,195 @@ task scf optimize
              -----------------
 
               1      
-    1  -20.3907
-    2  -11.2179
-    3   -1.1855
-    4   -0.8275
-    5   -0.5394
-    6   -0.5394
-    7   -0.4734
-    8   -0.3076
-    9   -0.3076
-   10    0.2786
-   11    0.3653
-   12    0.3653
-   13    0.4175
-   14    0.8175
-   15    0.8175
-   16    0.9110
-   17    1.1404
-   18    1.1518
-   19    1.1518
+    1  -20.3904
+    2  -11.2174
+    3   -1.1856
+    4   -0.8268
+    5   -0.5391
+    6   -0.5391
+    7   -0.4733
+    8   -0.3074
+    9   -0.3074
+   10    0.2792
+   11    0.3658
+   12    0.3658
+   13    0.4179
+   14    0.8182
+   15    0.8182
+   16    0.9121
+   17    1.1400
+   18    1.1524
+   19    1.1524
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    2  Occ=2.000000D+00  E=-1.121793D+01  Symmetry=a1
-              MO Center= -8.4D-21, -7.1D-21,  5.4D-01, r^2= 2.7D-02
+ Vector    2  Occ=2.000000D+00  E=-1.121739D+01  Symmetry=a1
+              MO Center= -3.1D-21,  5.7D-22,  5.4D-01, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.995827  2 C  s          
+    16      0.995826  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.185481D+00  Symmetry=a1
-              MO Center=  1.3D-18, -7.7D-19, -4.7D-01, r^2= 6.4D-01
+ Vector    3  Occ=2.000000D+00  E=-1.185617D+00  Symmetry=a1
+              MO Center= -1.0D-18, -5.6D-19, -4.7D-01, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.437610  1 O  s                  2      0.422465  1 O  s          
-     1     -0.195803  1 O  s                 17      0.189035  2 C  s          
+     6      0.437839  1 O  s                  2      0.422424  1 O  s          
+     1     -0.195834  1 O  s                 17      0.189070  2 C  s          
 
- Vector    4  Occ=2.000000D+00  E=-8.274605D-01  Symmetry=a1
-              MO Center=  4.2D-18, -2.3D-18,  6.0D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.267754D-01  Symmetry=a1
+              MO Center=  2.5D-17,  1.0D-17,  6.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21     -0.309680  2 C  s                 17     -0.305503  2 C  s          
-     6      0.303059  1 O  s                  2      0.191620  1 O  s          
-    20     -0.167699  2 C  pz                16      0.158236  2 C  s          
+    21     -0.309682  2 C  s                 17     -0.305590  2 C  s          
+     6      0.302877  1 O  s                  2      0.191603  1 O  s          
+    20     -0.167436  2 C  pz                16      0.158276  2 C  s          
 
- Vector    5  Occ=2.000000D+00  E=-5.394333D-01  Symmetry=e
-              MO Center=  1.2D-01,  1.5D-01,  4.7D-01, r^2= 1.5D+00
+ Vector    5  Occ=2.000000D+00  E=-5.391307D-01  Symmetry=e
+              MO Center=  1.7D-01, -8.2D-02,  4.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.290137  2 C  px                19      0.266568  2 C  py         
-    31      0.231948  3 H  s                 32      0.221025  3 H  s          
-     3      0.177894  1 O  px                 4      0.163443  1 O  py         
+    19      0.388142  2 C  py                 4      0.238680  1 O  py         
+    33     -0.210595  4 H  s                 34     -0.200533  4 H  s          
+    31      0.189581  3 H  s                 23      0.188420  2 C  py         
+    32      0.180523  3 H  s                  8      0.160762  1 O  py         
 
- Vector    6  Occ=2.000000D+00  E=-5.394333D-01  Symmetry=e
-              MO Center= -1.2D-01, -1.5D-01,  4.7D-01, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-5.391307D-01  Symmetry=e
+              MO Center= -1.7D-01,  8.2D-02,  4.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19     -0.290137  2 C  py                18      0.266568  2 C  px         
-    33      0.205783  4 H  s                 34      0.196092  4 H  s          
-    35     -0.195963  5 H  s                 36     -0.186735  5 H  s          
-     4     -0.177894  1 O  py                 3      0.163443  1 O  px         
+    18      0.388142  2 C  px                 3      0.238680  1 O  px         
+    35     -0.231042  5 H  s                 36     -0.220003  5 H  s          
+    22      0.188420  2 C  px                 7      0.160762  1 O  px         
 
- Vector    7  Occ=2.000000D+00  E=-4.733869D-01  Symmetry=a1
-              MO Center= -5.4D-18,  5.8D-18, -5.0D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-4.732876D-01  Symmetry=a1
+              MO Center=  4.7D-18, -3.0D-18, -4.9D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.467827  1 O  pz                20     -0.361640  2 C  pz         
-     6     -0.349467  1 O  s                  9      0.341852  1 O  pz         
+     5      0.468032  1 O  pz                20     -0.361645  2 C  pz         
+     6     -0.349581  1 O  s                  9      0.341884  1 O  pz         
 
- Vector    8  Occ=2.000000D+00  E=-3.075942D-01  Symmetry=e
-              MO Center= -9.2D-02, -1.5D-02, -4.0D-01, r^2= 1.5D+00
+ Vector    8  Occ=2.000000D+00  E=-3.074258D-01  Symmetry=e
+              MO Center=  8.4D-02, -4.1D-02, -3.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.487769  1 O  px                 7      0.453981  1 O  px         
-    36      0.283678  5 H  s                  4     -0.248815  1 O  py         
-     8     -0.231580  1 O  py                34     -0.194177  4 H  s          
-    35      0.168108  5 H  s          
+     4      0.539455  1 O  py                 8      0.502616  1 O  py         
+    34      0.263428  4 H  s                 32     -0.236380  3 H  s          
+    33      0.156450  4 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-3.075942D-01  Symmetry=e
-              MO Center=  9.2D-02,  1.5D-02, -4.0D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-3.074258D-01  Symmetry=e
+              MO Center= -8.4D-02,  4.1D-02, -3.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.487769  1 O  py                 8      0.453981  1 O  py         
-    32     -0.275889  3 H  s                  3      0.248815  1 O  px         
-     7      0.231580  1 O  px                34      0.215455  4 H  s          
-    31     -0.163493  3 H  s          
+     3      0.539455  1 O  px                 7      0.502616  1 O  px         
+    36      0.288564  5 H  s                 35      0.171378  5 H  s          
+    32     -0.167706  3 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 2.785973D-01  Symmetry=a1
-              MO Center= -3.2D-16, -2.6D-16,  1.1D+00, r^2= 3.5D+00
+ Vector   10  Occ=0.000000D+00  E= 2.792420D-01  Symmetry=a1
+              MO Center=  3.1D-16, -9.7D-18,  1.1D+00, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.446387  2 C  s                 32     -1.239671  3 H  s          
-    34     -1.239671  4 H  s                 36     -1.239671  5 H  s          
-    24      0.845468  2 C  pz                20      0.176663  2 C  pz         
+    21      2.448039  2 C  s                 32     -1.239103  3 H  s          
+    34     -1.239103  4 H  s                 36     -1.239103  5 H  s          
+    24      0.840074  2 C  pz                20      0.176907  2 C  pz         
 
- Vector   11  Occ=0.000000D+00  E= 3.653219D-01  Symmetry=e
-              MO Center= -4.5D-01,  7.4D-02,  9.6D-01, r^2= 3.0D+00
+ Vector   11  Occ=0.000000D+00  E= 3.657719D-01  Symmetry=e
+              MO Center= -4.5D-01, -7.9D-02,  9.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.863024  5 H  s                 22      1.408122  2 C  px         
-    34     -1.010034  4 H  s                 32     -0.852990  3 H  s          
-    23     -0.451726  2 C  py                18      0.359539  2 C  px         
-     7     -0.319058  1 O  px         
+    36      1.821115  5 H  s                 22      1.312445  2 C  px         
+    34     -1.260969  4 H  s                 23     -0.683992  2 C  py         
+    32     -0.560146  3 H  s                 18      0.334672  2 C  px         
+     7     -0.297290  1 O  px                19     -0.174417  2 C  py         
+     8      0.154935  1 O  py         
 
- Vector   12  Occ=0.000000D+00  E= 3.653219D-01  Symmetry=e
-              MO Center=  4.5D-01, -7.4D-02,  9.6D-01, r^2= 3.0D+00
+ Vector   12  Occ=0.000000D+00  E= 3.657719D-01  Symmetry=e
+              MO Center=  4.5D-01,  7.9D-02,  9.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.658761  3 H  s                 34     -1.568092  4 H  s          
-    23     -1.408122  2 C  py                22     -0.451726  2 C  px         
-    19     -0.359539  2 C  py                 8      0.319058  1 O  py         
+    32      1.779442  3 H  s                 34     -1.374822  4 H  s          
+    23     -1.312445  2 C  py                22     -0.683992  2 C  px         
+    36     -0.404621  5 H  s                 19     -0.334672  2 C  py         
+     8      0.297290  1 O  py                18     -0.174417  2 C  px         
+     7      0.154935  1 O  px         
 
- Vector   13  Occ=0.000000D+00  E= 4.174847D-01  Symmetry=a1
-              MO Center= -1.1D-16, -1.5D-16,  5.9D-01, r^2= 2.6D+00
+ Vector   13  Occ=0.000000D+00  E= 4.179438D-01  Symmetry=a1
+              MO Center=  3.5D-17, -1.1D-16,  5.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.808964  1 O  s                 24      1.759884  2 C  pz         
-    21     -1.571669  2 C  s                  9      0.991223  1 O  pz         
-     5      0.200260  1 O  pz         
+     6      1.811162  1 O  s                 24      1.761502  2 C  pz         
+    21     -1.572393  2 C  s                  9      0.991045  1 O  pz         
+     5      0.199597  1 O  pz         
 
- Vector   14  Occ=0.000000D+00  E= 8.174989D-01  Symmetry=e
-              MO Center=  1.1D-01, -1.6D-01,  5.2D-01, r^2= 2.1D+00
+ Vector   14  Occ=0.000000D+00  E= 8.182310D-01  Symmetry=e
+              MO Center= -1.9D-01,  5.8D-02,  5.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.656358  2 C  px                18     -0.734427  2 C  px         
-    35      0.469620  5 H  s                 31     -0.390205  3 H  s          
-    36      0.306360  5 H  s                  7     -0.267501  1 O  px         
-    32     -0.254554  3 H  s                 23      0.171494  2 C  py         
-     3     -0.166916  1 O  px         
+    23      1.618508  2 C  py                19     -0.717302  2 C  py         
+    33      0.439960  4 H  s                 31     -0.430009  3 H  s          
+    22      0.399490  2 C  px                34      0.288534  4 H  s          
+    32     -0.282008  3 H  s                  8     -0.261539  1 O  py         
+    18     -0.177049  2 C  px                 4     -0.162593  1 O  py         
 
- Vector   15  Occ=0.000000D+00  E= 8.174989D-01  Symmetry=e
-              MO Center= -1.1D-01,  1.6D-01,  5.2D-01, r^2= 2.1D+00
+ Vector   15  Occ=0.000000D+00  E= 8.182310D-01  Symmetry=e
+              MO Center=  1.9D-01, -5.8D-02,  5.2D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.656358  2 C  py                19     -0.734427  2 C  py         
-    33      0.496420  4 H  s                 34      0.323844  4 H  s          
-    31     -0.316985  3 H  s                  8     -0.267501  1 O  py         
-    32     -0.206788  3 H  s                 35     -0.179435  5 H  s          
-    22     -0.171494  2 C  px                 4     -0.166916  1 O  py         
+    22      1.618508  2 C  px                18     -0.717302  2 C  px         
+    35      0.502277  5 H  s                 23     -0.399490  2 C  py         
+    36      0.329402  5 H  s                  7     -0.261539  1 O  px         
+    31     -0.259757  3 H  s                 33     -0.242520  4 H  s          
+    19      0.177049  2 C  py                32     -0.170353  3 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 9.110266D-01  Symmetry=a1
-              MO Center=  1.2D-18,  6.1D-18,  9.1D-02, r^2= 1.4D+00
+ Vector   16  Occ=0.000000D+00  E= 9.120954D-01  Symmetry=a1
+              MO Center=  3.4D-19, -9.0D-19,  9.1D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.009708  2 C  pz                24     -0.993769  2 C  pz         
-     6     -0.558871  1 O  s                 17     -0.491555  2 C  s          
-     5      0.318569  1 O  pz                 2      0.247700  1 O  s          
-     9      0.214787  1 O  pz                21      0.191392  2 C  s          
+    20      1.010220  2 C  pz                24     -0.991866  2 C  pz         
+     6     -0.556817  1 O  s                 17     -0.490597  2 C  s          
+     5      0.318218  1 O  pz                 2      0.248114  1 O  s          
+     9      0.217021  1 O  pz                21      0.187406  2 C  s          
 
- Vector   17  Occ=0.000000D+00  E= 1.140426D+00  Symmetry=a1
-              MO Center= -2.3D-17,  6.7D-17, -6.0D-01, r^2= 2.4D+00
+ Vector   17  Occ=0.000000D+00  E= 1.139954D+00  Symmetry=a1
+              MO Center= -5.1D-17, -5.9D-17, -6.0D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.666753  1 O  s                 21      1.421817  2 C  s          
-     2     -0.918713  1 O  s                 24      0.631933  2 C  pz         
-     9     -0.523952  1 O  pz                 5      0.498924  1 O  pz         
-    17     -0.474116  2 C  s                 15     -0.409554  1 O  dzz        
-    31     -0.329315  3 H  s                 33     -0.329315  4 H  s          
+     6      1.662079  1 O  s                 21      1.418815  2 C  s          
+     2     -0.917599  1 O  s                 24      0.627257  2 C  pz         
+     9     -0.524330  1 O  pz                 5      0.498121  1 O  pz         
+    17     -0.472126  2 C  s                 15     -0.409511  1 O  dzz        
+    31     -0.330867  3 H  s                 33     -0.330867  4 H  s          
 
- Vector   18  Occ=0.000000D+00  E= 1.151801D+00  Symmetry=e
-              MO Center=  1.5D-01,  2.9D-01,  8.2D-01, r^2= 1.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.152385D+00  Symmetry=e
+              MO Center= -3.1D-01, -1.1D-01,  8.2D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.485723  3 H  s                 22     -0.986655  2 C  px         
-    36     -0.943787  5 H  s                 31     -0.782431  3 H  s          
-    23     -0.720127  2 C  py                18      0.698390  2 C  px         
-    34     -0.541936  4 H  s                 19      0.509732  2 C  py         
-    35      0.497029  5 H  s                 33      0.285402  4 H  s          
+    36      1.437619  5 H  s                 34     -1.098115  4 H  s          
+    22      1.035476  2 C  px                35     -0.757826  5 H  s          
+    18     -0.733314  2 C  px                23     -0.645627  2 C  py         
+    33      0.578860  4 H  s                 19      0.457227  2 C  py         
+    32     -0.339504  3 H  s                 27      0.213471  2 C  dxz        
 
- Vector   19  Occ=0.000000D+00  E= 1.151801D+00  Symmetry=e
-              MO Center= -1.5D-01, -2.9D-01,  8.2D-01, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.152385D+00  Symmetry=e
+              MO Center=  3.1D-01,  1.1D-01,  8.2D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.402678  4 H  s                 36     -1.170670  5 H  s          
-    23      0.986655  2 C  py                33     -0.738697  4 H  s          
-    22     -0.720127  2 C  px                19     -0.698390  2 C  py         
-    35      0.616514  5 H  s                 18      0.509732  2 C  px         
-    32     -0.232008  3 H  s                 29      0.203501  2 C  dyz        
+    32      1.464007  3 H  s                 23     -1.035476  2 C  py         
+    34     -1.026022  4 H  s                 31     -0.771736  3 H  s          
+    19      0.733314  2 C  py                22     -0.645627  2 C  px         
+    33      0.540857  4 H  s                 18      0.457227  2 C  px         
+    36     -0.437985  5 H  s                 26     -0.240593  2 C  dxy        
 
 
  center of mass
  --------------
- x =   0.00000000 y =  -0.00000000 z =  -0.21023319
+ x =   0.00000000 y =  -0.00000000 z =  -0.20866778
 
  moments of inertia (a.u.)
  ------------------
-          65.217027436570          -0.000000000000           0.000000000000
-          -0.000000000000          65.217027436570           0.000000000000
-           0.000000000000           0.000000000000          10.947374459060
+          65.135155963730          -0.000000000000           0.000000000000
+          -0.000000000000          65.135155963730           0.000000000000
+           0.000000000000           0.000000000000          10.961684049069
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -1252,7 +1277,7 @@ task scf optimize
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
     1 O    8     9.02   2.00  0.85  2.85  1.05  2.26  0.01
-    2 C    6     6.05   2.00  0.63  1.93  0.54  0.83  0.12
+    2 C    6     6.05   2.00  0.63  1.93  0.54  0.82  0.12
     3 H    1     0.98   0.55  0.43
     4 H    1     0.98   0.55  0.43
     5 H    1     0.98   0.55  0.43
@@ -1264,20 +1289,23 @@ task scf optimize
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     17.000000
 
-     1   1 0 0     -0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000
-     1   0 0 1      1.422753      0.000000     -0.428227
+     1   1 0 0      0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000      0.000000      0.000000
+     1   0 0 1      1.422732      0.000000     -0.405688
 
-     2   2 0 0    -11.470456      0.000000      5.431188
+     2   2 0 0    -11.466940      0.000000      5.438287
      2   1 1 0     -0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000      0.000000      0.000000
-     2   0 2 0    -11.470456      0.000000      5.431188
-     2   0 1 1      0.000000      0.000000      0.000000
-     2   0 0 2    -14.360506      0.000000     35.968202
+     2   1 0 1      0.000000      0.000000      0.000000
+     2   0 2 0    -11.466940      0.000000      5.438287
+     2   0 1 1     -0.000000      0.000000      0.000000
+     2   0 0 2    -14.361473      0.000000     35.906850
+
+
+ Parallel integral file used       4 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-1.4D-03 hess= 6.6D-04 energy=   -114.512852 mode=accept  
- new step= 1.00                   predicted energy=   -114.512852
+     step= 1.00 grad=-1.3D-03 hess= 5.8D-04 energy=   -114.510898 mode=downhill
+ new step= 1.14                   predicted energy=   -114.510910
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -1299,11 +1327,11 @@ task scf optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000     0.00000000     0.00000000    -0.81165057
-    2 c                    6.0000     0.00000000     0.00000000     0.54019884
-    3 h                    1.0000     0.71201306     0.71201306     1.00846780
-    4 h                    1.0000     0.26061487    -0.97262793     1.00846780
-    5 h                    1.0000    -0.97262793     0.26061487     1.00846780
+    1 o                    8.0000    -0.00000000    -0.00000000    -0.81268398
+    2 c                    6.0000    -0.00000000    -0.00000000     0.53808167
+    3 h                    1.0000     0.71210055     0.71210055     1.00951799
+    4 h                    1.0000     0.26064689    -0.97274745     1.00951799
+    5 h                    1.0000    -0.97274745     0.26064689     1.00951799
 
       Atomic Mass 
       ----------- 
@@ -1313,13 +1341,13 @@ task scf optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      34.3827580120
+ Effective nuclear repulsion energy (a.u.)      34.3810029868
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -0.4282273169
+     0.0000000000     0.0000000000    -0.4619017145
 
       Symmetry information
       --------------------
@@ -1347,29 +1375,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.53379718     1.720
-     2    0.00000000    0.00000000    1.02082779     2.000
-     3    1.34550959    1.34550959    1.90572780     1.300
-     4    0.49249069   -1.83800028    1.90572780     1.300
-     5   -1.83800028    0.49249069    1.90572780     1.300
+     1   -0.00000000   -0.00000000   -1.53575004     1.720
+     2   -0.00000000   -0.00000000    1.01682691     2.000
+     3    1.34567492    1.34567492    1.90771238     1.300
+     4    0.49255121   -1.83822613    1.90771238     1.300
+     5   -1.83822613    0.49255121    1.90771238     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -1380,131 +1395,13 @@ task scf optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     64.113 angstrom**2
- molecular volume  =     36.202 angstrom**3
+ molecular surface =     64.167 angstrom**2
+ molecular volume  =     36.227 angstrom**3
  G(cav/disp)       =      1.181 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-
-  ao basis        = "ao basis"
-  functions       =    36
-  atoms           =     5
-  closed shells   =     9
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./h3co_dat.movecs
-  output vectors  = ./h3co_dat.movecs
-  use symmetry    = T
-  symmetry adapt  = T
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- o                           6-31g*                  6       15   3s2p1d
- c                           6-31g*                  6       15   3s2p1d
- h                           6-31g*                  2        2   2s
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         16
-        a2          0
-        e          20
-
-
-  The SCF is already converged 
-
-         Total SCF energy =   -114.512851622930
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-
-  wavefunction    =   RHF     
-
-  Using symmetry
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 o       0.000000   0.000000  -1.533797    0.000000   0.000000  -0.007452
-   2 c       0.000000   0.000000   1.020828    0.000000   0.000000   0.010575
-   3 h       1.345510   1.345510   1.905728   -0.000693  -0.000693  -0.001041
-   4 h       0.492491  -1.838000   1.905728   -0.000254   0.000947  -0.001041
-   5 h      -1.838000   0.492491   1.905728    0.000947  -0.000254  -0.001041
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.04   |       0.26   |
-                 ----------------------------------------
-                 |  WALL  |       0.04   |       0.26   |
-                 ----------------------------------------
-  no constraints, skipping    0.0000000000000000     
-
-  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-  ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1    -114.51285162 -7.4D-04  0.00745  0.00248  0.01722  0.03710      3.9
-                                                                    
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value     Gradient
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.35185    0.00745
-    2 Stretch                  2     3                       1.11050   -0.00133
-    3 Stretch                  2     4                       1.11050   -0.00133
-    4 Stretch                  2     5                       1.11050   -0.00133
-    5 Bend                     1     2     3               114.94042   -0.00025
-    6 Bend                     1     2     4               114.94042   -0.00025
-    7 Bend                     1     2     5               114.94042   -0.00025
-    8 Bend                     3     2     4               103.49053    0.00029
-    9 Bend                     3     2     5               103.49053    0.00029
-   10 Bend                     4     2     5               103.49053    0.00029
-
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
- surface charge correction     = lagrangian
  -lineq- algorithm             =   0
  -bem- low  level              =   2
  -bem- from -octahedral-
- gaussian surface charge width =   0.98000
+ gaussian surface charge width =   4.50000
  degree of switching           =   1.00000
  switching function tolerance  =   0.00010
  atomic radii = 
@@ -1514,29 +1411,6 @@ task scf optimize
     3  1.000  1.300
     4  1.000  1.300
     5  1.000  1.300
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.00000000   -0.00000000   -1.52600947     1.720
-     2   -0.00000000   -0.00000000    1.00764577     2.000
-     3    1.34584784    1.34584784    1.90752590     1.300
-     4    0.49261450   -1.83846234    1.90752590     1.300
-     5   -1.83846234    0.49261450    1.90752590     1.300
- number of segments per atom =         32
- number of   points per atom =         32
- atom (   nspa,  nppa )
- ----------------------
-    1 (     24,     0 )       0
-    2 (     23,     0 )       0
-    3 (     15,     0 )       0
-    4 (     16,     0 )       0
-    5 (     16,     0 )       0
- number of -cosmo- surface points =       94
- molecular surface =     64.148 angstrom**2
- molecular volume  =     36.205 angstrom**3
- G(cav/disp)       =      1.181 kcal/mol
  ...... end of -cosmo- initialization ......
 
 
@@ -1575,7 +1449,7 @@ task scf optimize
         e          20
 
 
- Forming initial guess at       3.9s
+ Forming initial guess at       2.0s
 
 
  Loading old vectors from job with title :
@@ -1598,7 +1472,7 @@ task scf optimize
     16 a1         17 a1         18 e          19 e       
 
 
- Starting SCF solution at       3.9s
+ Starting SCF solution at       2.0s
 
 
 
@@ -1612,40 +1486,52 @@ task scf optimize
 
      COSMO gas phase
 
+ #quartets = 6.629D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3co_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120026
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -114.3787303271  1.71D-01  7.13D-02      3.9
-                 2     -114.3833926697  7.38D-03  2.79D-03      4.1
-                 3     -114.3833986265  5.51D-05  2.25D-05      4.3
+                 1     -114.3784820361  1.65D-01  7.12D-02      2.1
+                 2     -114.3828416974  7.14D-03  2.56D-03      2.2
+                 3     -114.3828482354  1.78D-05  5.53D-06      2.3
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -114.5097459405  1.32D-01  5.71D-02      4.3
-                 2     -114.5128432040  2.76D-02  1.34D-02      4.5
-                 3     -114.5129528627  5.42D-03  2.62D-03      4.7
-                 4     -114.5129532294  1.04D-03  4.80D-04      5.0
-                 5     -114.5129525418  1.97D-04  9.20D-05      5.2
-                 6     -114.5129523895  3.75D-05  1.80D-05      5.3
+                 1     -114.5073504204  1.35D-01  5.44D-02      2.3
+                 2     -114.5107701888  2.79D-02  1.38D-02      2.4
+                 3     -114.5109101718  5.40D-03  2.66D-03      2.5
+                 4     -114.5109152145  1.02D-03  4.79D-04      2.6
+                 5     -114.5109153906  1.91D-04  9.06D-05      2.7
+                 6     -114.5109153968  3.58D-05  1.75D-05      2.7
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =      -114.3833986265
-                 sol phase energy =      -114.5129523895
- (electrostatic) solvation energy =         0.1295537630 (   81.30 kcal/mol)
+                 gas phase energy =      -114.3828482354
+                 sol phase energy =      -114.5109153968
+ (electrostatic) solvation energy =         0.1280671614 (   80.36 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -114.512952389453
-      One-electron energy =   -234.980507153441
-      Two-electron energy =     81.689104279039
- Nuclear repulsion energy =     34.518152725511
-             COSMO energy =      4.260297759438
+         Total SCF energy =   -114.510915396760
+      One-electron energy =   -234.725788611940
+      Two-electron energy =     81.573819063021
+ Nuclear repulsion energy =     34.381002986772
+             COSMO energy =      4.260051165387
 
-        Time for solution =      1.5s
+        Time for solution =      0.7s
 
 
 
@@ -1667,205 +1553,204 @@ task scf optimize
              -----------------
 
               1      
-    1  -20.3915
-    2  -11.2194
-    3   -1.1917
-    4   -0.8259
-    5   -0.5397
-    6   -0.5397
-    7   -0.4780
-    8   -0.3076
-    9   -0.3076
-   10    0.2779
-   11    0.3655
-   12    0.3655
-   13    0.4185
+    1  -20.3911
+    2  -11.2181
+    3   -1.1861
+    4   -0.8269
+    5   -0.5386
+    6   -0.5386
+    7   -0.4741
+    8   -0.3078
+    9   -0.3078
+   10    0.2789
+   11    0.3656
+   12    0.3656
+   13    0.4179
    14    0.8185
    15    0.8185
-   16    0.9194
-   17    1.1424
-   18    1.1478
-   19    1.1478
+   16    0.9120
+   17    1.1412
+   18    1.1507
+   19    1.1507
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    2  Occ=2.000000D+00  E=-1.121938D+01  Symmetry=a1
-              MO Center= -2.3D-22,  1.2D-21,  5.3D-01, r^2= 2.7D-02
+ Vector    2  Occ=2.000000D+00  E=-1.121811D+01  Symmetry=a1
+              MO Center=  8.0D-22,  3.6D-21,  5.4D-01, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.995827  2 C  s          
+    16      0.995829  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.191660D+00  Symmetry=a1
-              MO Center=  7.7D-19,  1.5D-19, -4.7D-01, r^2= 6.3D-01
+ Vector    3  Occ=2.000000D+00  E=-1.186106D+00  Symmetry=a1
+              MO Center=  8.7D-19,  3.8D-19, -4.7D-01, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.433782  1 O  s                  2      0.422319  1 O  s          
-     1     -0.195628  1 O  s                 17      0.190596  2 C  s          
+     6      0.437787  1 O  s                  2      0.422709  1 O  s          
+     1     -0.195912  1 O  s                 17      0.188893  2 C  s          
 
- Vector    4  Occ=2.000000D+00  E=-8.259260D-01  Symmetry=a1
-              MO Center= -1.0D-17, -4.2D-18,  6.0D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.268719D-01  Symmetry=a1
+              MO Center=  1.2D-17,  1.3D-17,  6.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21     -0.310371  2 C  s                  6      0.302849  1 O  s          
-    17     -0.304347  2 C  s                  2      0.190659  1 O  s          
-    20     -0.169520  2 C  pz                16      0.157682  2 C  s          
+    21     -0.310323  2 C  s                 17     -0.305409  2 C  s          
+     6      0.302166  1 O  s                  2      0.191022  1 O  s          
+    20     -0.167757  2 C  pz                16      0.158239  2 C  s          
 
- Vector    5  Occ=2.000000D+00  E=-5.397244D-01  Symmetry=e
-              MO Center=  1.9D-01, -1.9D-02,  4.5D-01, r^2= 1.5D+00
+ Vector    5  Occ=2.000000D+00  E=-5.386030D-01  Symmetry=e
+              MO Center= -1.8D-02,  1.9D-01,  4.6D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.369528  2 C  py                 4      0.233912  1 O  py         
-    31      0.207274  3 H  s                 32      0.198283  3 H  s          
-    33     -0.188952  4 H  s                 23      0.180115  2 C  py         
-    34     -0.180755  4 H  s                  8      0.157487  1 O  py         
+    18      0.370310  2 C  px                 3      0.229067  1 O  px         
+    31      0.209359  3 H  s                 32      0.199864  3 H  s          
+    35     -0.190202  5 H  s                 36     -0.181576  5 H  s          
+    22      0.180249  2 C  px                 7      0.154430  1 O  px         
 
- Vector    6  Occ=2.000000D+00  E=-5.397244D-01  Symmetry=e
-              MO Center= -1.9D-01,  1.9D-02,  4.5D-01, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-5.386030D-01  Symmetry=e
+              MO Center=  1.8D-02, -1.9D-01,  4.6D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.369528  2 C  px                 3      0.233912  1 O  px         
-    35     -0.228761  5 H  s                 36     -0.218837  5 H  s          
-    22      0.180115  2 C  px                 7      0.157487  1 O  px         
+    19      0.370310  2 C  py                33     -0.230686  4 H  s          
+     4      0.229067  1 O  py                34     -0.220224  4 H  s          
+    23      0.180249  2 C  py                 8      0.154430  1 O  py         
 
- Vector    7  Occ=2.000000D+00  E=-4.779897D-01  Symmetry=a1
-              MO Center= -8.8D-18,  2.4D-18, -5.0D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-4.741107D-01  Symmetry=a1
+              MO Center=  7.9D-18,  3.0D-18, -5.0D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.469413  1 O  pz                20     -0.361017  2 C  pz         
-     6     -0.350766  1 O  s                  9      0.341469  1 O  pz         
+     5      0.468054  1 O  pz                20     -0.361452  2 C  pz         
+     6     -0.349794  1 O  s                  9      0.341643  1 O  pz         
 
- Vector    8  Occ=2.000000D+00  E=-3.076070D-01  Symmetry=e
-              MO Center= -8.5D-02,  4.9D-02, -3.7D-01, r^2= 1.5D+00
+ Vector    8  Occ=2.000000D+00  E=-3.077631D-01  Symmetry=e
+              MO Center= -4.7D-02, -8.2D-02, -3.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.539718  1 O  px                 7      0.502640  1 O  px         
-    36      0.294704  5 H  s                 32     -0.180809  3 H  s          
-    35      0.173867  5 H  s          
+     4      0.435048  1 O  py                 8      0.405158  1 O  py         
+     3     -0.331031  1 O  px                 7     -0.308287  1 O  px         
+    34      0.269224  4 H  s                 36     -0.230082  5 H  s          
+    33      0.159714  4 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-3.076070D-01  Symmetry=e
-              MO Center=  8.5D-02, -4.9D-02, -3.7D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-3.077631D-01  Symmetry=e
+              MO Center=  4.7D-02,  8.2D-02, -3.9D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.539718  1 O  py                 8      0.502640  1 O  py         
-    34      0.274537  4 H  s                 32     -0.235905  3 H  s          
-    33      0.161970  4 H  s          
+     3      0.435048  1 O  px                 7      0.405158  1 O  px         
+     4      0.331031  1 O  py                 8      0.308287  1 O  py         
+    32     -0.288275  3 H  s                 36      0.178035  5 H  s          
+    31     -0.171016  3 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 2.778552D-01  Symmetry=a1
-              MO Center= -2.6D-17, -5.8D-18,  1.1D+00, r^2= 3.5D+00
+ Vector   10  Occ=0.000000D+00  E= 2.788627D-01  Symmetry=a1
+              MO Center=  2.1D-16, -1.0D-16,  1.1D+00, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.432494  2 C  s                 32     -1.236026  3 H  s          
-    34     -1.236026  4 H  s                 36     -1.236026  5 H  s          
-    24      0.854952  2 C  pz                20      0.178367  2 C  pz         
+    21      2.444441  2 C  s                 32     -1.238274  3 H  s          
+    34     -1.238274  4 H  s                 36     -1.238274  5 H  s          
+    24      0.844726  2 C  pz                20      0.176940  2 C  pz         
 
- Vector   11  Occ=0.000000D+00  E= 3.654597D-01  Symmetry=e
-              MO Center= -3.4D-01, -3.0D-01,  9.5D-01, r^2= 3.0D+00
+ Vector   11  Occ=0.000000D+00  E= 3.656475D-01  Symmetry=e
+              MO Center=  3.5D-01, -2.9D-01,  9.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.634507  5 H  s                 34      1.574631  4 H  s          
-    22     -1.075038  2 C  px                23      1.007729  2 C  py         
-    18     -0.277277  2 C  px                19      0.259917  2 C  py         
-     7      0.250286  1 O  px                 8     -0.234616  1 O  py         
+    34      1.775491  4 H  s                 23      1.474094  2 C  py         
+    32     -1.367976  3 H  s                 36     -0.407515  5 H  s          
+    19      0.377957  2 C  py                 8     -0.335923  1 O  py         
 
- Vector   12  Occ=0.000000D+00  E= 3.654597D-01  Symmetry=e
-              MO Center=  3.4D-01,  3.0D-01,  9.5D-01, r^2= 3.0D+00
+ Vector   12  Occ=0.000000D+00  E= 3.656475D-01  Symmetry=e
+              MO Center= -3.5D-01,  2.9D-01,  9.6D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.852797  3 H  s                 23     -1.075038  2 C  py         
-    22     -1.007729  2 C  px                34     -0.978253  4 H  s          
-    36     -0.874543  5 H  s                 19     -0.277277  2 C  py         
-    18     -0.259917  2 C  px                 8      0.250286  1 O  py         
-     7      0.234616  1 O  px         
+    36      1.814881  5 H  s                 22      1.474094  2 C  px         
+    32     -1.260359  3 H  s                 34     -0.554522  4 H  s          
+    18      0.377957  2 C  px                 7     -0.335923  1 O  px         
 
- Vector   13  Occ=0.000000D+00  E= 4.184524D-01  Symmetry=a1
-              MO Center= -2.9D-16,  7.3D-17,  5.9D-01, r^2= 2.6D+00
+ Vector   13  Occ=0.000000D+00  E= 4.178637D-01  Symmetry=a1
+              MO Center= -1.2D-16, -1.3D-16,  5.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.853798  1 O  s                 24      1.785081  2 C  pz         
-    21     -1.600357  2 C  s                  9      0.994184  1 O  pz         
-     5      0.193555  1 O  pz         
+     6      1.813128  1 O  s                 24      1.765600  2 C  pz         
+    21     -1.564145  2 C  s                  9      0.991516  1 O  pz         
+     5      0.199512  1 O  pz         
 
- Vector   14  Occ=0.000000D+00  E= 8.185019D-01  Symmetry=e
-              MO Center= -4.1D-02,  1.9D-01,  5.1D-01, r^2= 2.1D+00
+ Vector   14  Occ=0.000000D+00  E= 8.184533D-01  Symmetry=e
+              MO Center=  1.9D-01,  2.1D-02,  5.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.598090  2 C  py                19     -0.711738  2 C  py         
-    33      0.500655  4 H  s                 22     -0.472397  2 C  px         
-    34      0.327451  4 H  s                 35     -0.261437  5 H  s          
-     8     -0.259970  1 O  py                31     -0.239218  3 H  s          
-    18      0.210391  2 C  px                36     -0.170992  5 H  s          
+    22      1.499704  2 C  px                23     -0.716494  2 C  py         
+    18     -0.667024  2 C  px                35      0.494170  5 H  s          
+    33     -0.326685  4 H  s                 19      0.318676  2 C  py         
+    36      0.319198  5 H  s                  7     -0.241965  1 O  px         
+    34     -0.211015  4 H  s                 31     -0.167485  3 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 8.185019D-01  Symmetry=e
-              MO Center=  4.1D-02, -1.9D-01,  5.1D-01, r^2= 2.1D+00
+ Vector   15  Occ=0.000000D+00  E= 8.184533D-01  Symmetry=e
+              MO Center= -1.9D-01, -2.1D-02,  5.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.598090  2 C  px                18     -0.711738  2 C  px         
-    23      0.472397  2 C  py                31     -0.439994  3 H  s          
-    35      0.427166  5 H  s                 32     -0.287776  3 H  s          
-    36      0.279386  5 H  s                  7     -0.259970  1 O  px         
-    19     -0.210391  2 C  py                 3     -0.161317  1 O  px         
+    23      1.499704  2 C  py                22      0.716494  2 C  px         
+    19     -0.667024  2 C  py                31     -0.473921  3 H  s          
+    33      0.382007  4 H  s                 18     -0.318676  2 C  px         
+    32     -0.306119  3 H  s                 34      0.246749  4 H  s          
+     8     -0.241965  1 O  py                26     -0.162459  2 C  dxy        
 
- Vector   16  Occ=0.000000D+00  E= 9.194458D-01  Symmetry=a1
-              MO Center= -1.9D-17,  1.0D-17,  6.6D-02, r^2= 1.3D+00
+ Vector   16  Occ=0.000000D+00  E= 9.119719D-01  Symmetry=a1
+              MO Center=  3.1D-17,  1.2D-17,  8.7D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.009915  2 C  pz                24     -0.972740  2 C  pz         
-     6     -0.539956  1 O  s                 17     -0.499388  2 C  s          
-     5      0.314686  1 O  pz                 2      0.253048  1 O  s          
-     9      0.243682  1 O  pz                21      0.174816  2 C  s          
+    20      1.008997  2 C  pz                24     -0.992733  2 C  pz         
+     6     -0.557757  1 O  s                 17     -0.494168  2 C  s          
+     5      0.318650  1 O  pz                 2      0.247864  1 O  s          
+     9      0.216504  1 O  pz                21      0.192762  2 C  s          
 
- Vector   17  Occ=0.000000D+00  E= 1.142381D+00  Symmetry=a1
-              MO Center=  9.4D-18,  5.6D-17, -6.3D-01, r^2= 2.4D+00
+ Vector   17  Occ=0.000000D+00  E= 1.141157D+00  Symmetry=a1
+              MO Center= -3.2D-16, -7.1D-17, -6.1D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.662398  1 O  s                 21      1.369545  2 C  s          
-     2     -0.910822  1 O  s                 24      0.630525  2 C  pz         
-     9     -0.543520  1 O  pz                 5      0.514741  1 O  pz         
-    17     -0.455343  2 C  s                 15     -0.411980  1 O  dzz        
-    31     -0.322115  3 H  s                 33     -0.322115  4 H  s          
+     6      1.676271  1 O  s                 21      1.401680  2 C  s          
+     2     -0.919765  1 O  s                 24      0.636481  2 C  pz         
+     9     -0.525454  1 O  pz                 5      0.502711  1 O  pz         
+    17     -0.468872  2 C  s                 15     -0.410425  1 O  dzz        
+    31     -0.326401  3 H  s                 33     -0.326401  4 H  s          
 
- Vector   18  Occ=0.000000D+00  E= 1.147797D+00  Symmetry=e
-              MO Center=  2.7D-01,  1.9D-01,  8.2D-01, r^2= 1.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.150746D+00  Symmetry=e
+              MO Center=  3.2D-01,  7.6D-02,  8.2D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.493551  3 H  s                 23     -0.926474  2 C  py         
-    34     -0.861300  4 H  s                 31     -0.791017  3 H  s          
-    22     -0.775756  2 C  px                19      0.657274  2 C  py         
-    36     -0.632251  5 H  s                 18      0.550349  2 C  px         
-    33      0.456163  4 H  s                 35      0.334854  5 H  s          
+    32      1.446796  3 H  s                 34     -1.076415  4 H  s          
+    23     -1.064007  2 C  py                31     -0.762459  3 H  s          
+    19      0.752851  2 C  py                22     -0.596239  2 C  px         
+    33      0.567269  4 H  s                 18      0.421876  2 C  px         
+    36     -0.370381  5 H  s                 26     -0.236022  2 C  dxy        
 
- Vector   19  Occ=0.000000D+00  E= 1.147797D+00  Symmetry=e
-              MO Center= -2.7D-01, -1.9D-01,  8.2D-01, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.150746D+00  Symmetry=e
+              MO Center= -3.2D-01, -7.6D-02,  8.2D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.359574  5 H  s                 34     -1.227332  4 H  s          
-    22      0.926474  2 C  px                23     -0.775756  2 C  py         
-    35     -0.720060  5 H  s                 18     -0.657274  2 C  px         
-    33      0.650022  4 H  s                 19      0.550349  2 C  py         
-    27      0.193483  2 C  dxz               29     -0.162008  2 C  dyz        
+    36      1.456776  5 H  s                 22      1.064007  2 C  px         
+    34     -1.049147  4 H  s                 35     -0.767719  5 H  s          
+    18     -0.752851  2 C  px                23     -0.596239  2 C  py         
+    33      0.552899  4 H  s                 19      0.421876  2 C  py         
+    32     -0.407629  3 H  s                 27      0.220146  2 C  dxz        
 
 
  center of mass
  --------------
- x =  -0.00000000 y =  -0.00000000 z =  -0.21114181
+ x =   0.00000000 y =   0.00000000 z =  -0.21259456
 
  moments of inertia (a.u.)
  ------------------
-          64.526620926820           0.000000000000           0.000000000000
-           0.000000000000          64.526620926820           0.000000000000
-           0.000000000000           0.000000000000          10.952879294680
+          65.208334819710          -0.000000000000          -0.000000000000
+          -0.000000000000          65.208334819710          -0.000000000000
+          -0.000000000000          -0.000000000000          10.950064959227
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 O    8     9.02   2.00  0.85  2.85  1.05  2.25  0.01
-    2 C    6     6.04   2.00  0.63  1.93  0.54  0.82  0.12
-    3 H    1     0.98   0.54  0.44
-    4 H    1     0.98   0.54  0.44
-    5 H    1     0.98   0.54  0.44
+    1 O    8     9.02   2.00  0.85  2.85  1.05  2.26  0.01
+    2 C    6     6.05   2.00  0.63  1.93  0.54  0.83  0.12
+    3 H    1     0.98   0.54  0.43
+    4 H    1     0.98   0.54  0.43
+    5 H    1     0.98   0.54  0.43
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -1874,199 +1759,52 @@ task scf optimize
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     17.000000
 
-     1   1 0 0      0.000000      0.000000     -0.000000
-     1   0 1 0     -0.000000      0.000000     -0.000000
-     1   0 0 1      1.385844      0.000000     -0.439623
+     1   1 0 0     -0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000
+     1   0 0 1      1.421287      0.000000     -0.461902
 
-     2   2 0 0    -11.505091      0.000000      5.433919
-     2   1 1 0     -0.000000      0.000000     -0.000000
-     2   1 0 1      0.000000      0.000000     -0.000000
-     2   0 2 0    -11.505091      0.000000      5.433919
-     2   0 1 1     -0.000000      0.000000     -0.000000
-     2   0 0 2    -14.367697      0.000000     35.637704
+     2   2 0 0    -11.478413      0.000000      5.432523
+     2   1 1 0      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000      0.000000      0.000000
+     2   0 2 0    -11.478413      0.000000      5.432523
+     2   0 1 1      0.000000      0.000000      0.000000
+     2   0 0 2    -14.373275      0.000000     35.989947
 
- Line search: 
-     step= 1.00 grad=-2.0D-04 hess= 1.0D-04 energy=   -114.512952 mode=accept  
- new step= 1.00                   predicted energy=   -114.512952
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
 
-          --------
-          Step   2
-          --------
+ Parallel integral file used       4 records with       0 large values
 
+                              NWChem Gradients Module
+                              -----------------------
 
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
 
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
 
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000    -0.00000000    -0.00000000    -0.80752949
-    2 c                    6.0000    -0.00000000    -0.00000000     0.53322321
-    3 h                    1.0000     0.71219206     0.71219206     1.00941931
-    4 h                    1.0000     0.26068039    -0.97287244     1.00941931
-    5 h                    1.0000    -0.97287244     0.26068039     1.00941931
+  wavefunction    =   RHF     
 
-      Atomic Mass 
-      ----------- 
+  Using symmetry
 
-      o                 15.994910
-      c                 12.000000
-      h                  1.007825
 
+                         RHF ENERGY GRADIENTS
 
- Effective nuclear repulsion energy (a.u.)      34.5181527255
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-    -0.0000000000    -0.0000000000    -0.4396234349
-
-      Symmetry information
-      --------------------
-
- Group name             C3v       
- Group number             17
- Group order               6
- No. of unique centers     3
-
-      Symmetry unique atoms
-
-     1    2    3
-
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
- surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.00000000   -0.00000000   -1.52600947     1.720
-     2   -0.00000000   -0.00000000    1.00764577     2.000
-     3    1.34584784    1.34584784    1.90752590     1.300
-     4    0.49261450   -1.83846234    1.90752590     1.300
-     5   -1.83846234    0.49261450    1.90752590     1.300
- number of segments per atom =         32
- number of   points per atom =         32
- atom (   nspa,  nppa )
- ----------------------
-    1 (     24,     0 )       0
-    2 (     23,     0 )       0
-    3 (     15,     0 )       0
-    4 (     16,     0 )       0
-    5 (     16,     0 )       0
- number of -cosmo- surface points =       94
- molecular surface =     64.148 angstrom**2
- molecular volume  =     36.205 angstrom**3
- G(cav/disp)       =      1.181 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-
-  ao basis        = "ao basis"
-  functions       =    36
-  atoms           =     5
-  closed shells   =     9
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./h3co_dat.movecs
-  output vectors  = ./h3co_dat.movecs
-  use symmetry    = T
-  symmetry adapt  = T
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- o                           6-31g*                  6       15   3s2p1d
- c                           6-31g*                  6       15   3s2p1d
- h                           6-31g*                  2        2   2s
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         16
-        a2          0
-        e          20
-
-
-  The SCF is already converged 
-
-         Total SCF energy =   -114.512952389453
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-
-  wavefunction    =   RHF     
-
-  Using symmetry
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 o      -0.000000  -0.000000  -1.526009    0.000000   0.000000  -0.000469
-   2 c      -0.000000  -0.000000   1.007646   -0.000000   0.000000   0.000612
-   3 h       1.345848   1.345848   1.907526   -0.000180  -0.000180  -0.000047
-   4 h       0.492614  -1.838462   1.907526   -0.000066   0.000246  -0.000047
-   5 h      -1.838462   0.492614   1.907526    0.000246  -0.000066  -0.000047
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 o      -0.000000  -0.000000  -1.535750    0.000000   0.000000  -0.007978
+   2 c      -0.000000  -0.000000   1.016827    0.000000   0.000000   0.008692
+   3 h       1.345675   1.345675   1.907712   -0.000427  -0.000427  -0.000238
+   4 h       0.492551  -1.838226   1.907712   -0.000156   0.000584  -0.000238
+   5 h      -1.838226   0.492551   1.907712    0.000584  -0.000156  -0.000238
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.04   |       0.26   |
+                 |  CPU   |       0.00   |       0.18   |
                  ----------------------------------------
-                 |  WALL  |       0.04   |       0.26   |
+                 |  WALL  |       0.00   |       0.18   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2    -114.51295239 -1.0D-04  0.00047  0.00020  0.00404  0.01318      5.7
+@    1    -114.51091540 -7.6D-04  0.00798  0.00255  0.01860  0.04114      3.0
                                                                     
 
 
@@ -2078,20 +1816,25 @@ task scf optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.34075    0.00047
-    2 Stretch                  2     3                       1.11409   -0.00025
-    3 Stretch                  2     4                       1.11409   -0.00025
-    4 Stretch                  2     5                       1.11409   -0.00025
-    5 Bend                     1     2     3               115.30459    0.00003
-    6 Bend                     1     2     4               115.30459    0.00003
-    7 Bend                     1     2     5               115.30459    0.00003
-    8 Bend                     3     2     4               103.05904   -0.00004
-    9 Bend                     3     2     5               103.05904   -0.00004
-   10 Bend                     4     2     5               103.05904   -0.00004
+    1 Stretch                  1     2                       1.35077    0.00798
+    2 Stretch                  2     3                       1.11195   -0.00065
+    3 Stretch                  2     4                       1.11195   -0.00065
+    4 Stretch                  2     5                       1.11195   -0.00065
+    5 Bend                     1     2     3               115.08572    0.00002
+    6 Bend                     1     2     4               115.08572    0.00002
+    7 Bend                     1     2     5               115.08572    0.00002
+    8 Bend                     3     2     4               103.31883   -0.00002
+    9 Bend                     3     2     5               103.31883   -0.00002
+   10 Bend                     4     2     5               103.31883   -0.00002
 
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
  solvent parameters
  solvname_short: h2o     
@@ -2106,29 +1849,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.52513852     1.720
-     2   -0.00000000    0.00000000    1.00718221     2.000
-     3    1.34650418    1.34650418    1.90739011     1.300
-     4    0.49285474   -1.83935892    1.90739011     1.300
-     5   -1.83935892    0.49285474    1.90739011     1.300
+     1   -0.00000000   -0.00000000   -1.52427226     1.720
+     2   -0.00000000   -0.00000000    1.00765201     2.000
+     3    1.34637661    1.34637661    1.90694476     1.300
+     4    0.49280804   -1.83918466    1.90694476     1.300
+     5   -1.83918466    0.49280804    1.90694476     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -2139,9 +1869,22 @@ task scf optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     64.153 angstrom**2
- molecular volume  =     36.205 angstrom**3
+ molecular surface =     64.139 angstrom**2
+ molecular volume  =     36.198 angstrom**3
  G(cav/disp)       =      1.181 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -2180,7 +1923,7 @@ task scf optimize
         e          20
 
 
- Forming initial guess at       5.8s
+ Forming initial guess at       3.1s
 
 
  Loading old vectors from job with title :
@@ -2203,7 +1946,7 @@ task scf optimize
     16 a1         17 a1         18 e          19 e       
 
 
- Starting SCF solution at       5.8s
+ Starting SCF solution at       3.1s
 
 
 
@@ -2217,40 +1960,52 @@ task scf optimize
 
      COSMO gas phase
 
+ #quartets = 6.630D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3co_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120026
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -114.3793261323  1.60D-01  6.82D-02      5.8
-                 2     -114.3834373719  6.70D-03  2.14D-03      5.9
-                 3     -114.3834429853  1.54D-05  4.35D-06      6.1
+                 1     -114.3788094411  1.71D-01  6.31D-02      3.1
+                 2     -114.3834266258  7.36D-03  2.26D-03      3.2
+                 3     -114.3834326319  5.20D-05  2.14D-05      3.3
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -114.5097531836  1.31D-01  5.18D-02      6.2
-                 2     -114.5128443835  2.75D-02  1.33D-02      6.4
-                 3     -114.5129538168  5.41D-03  2.61D-03      6.6
-                 4     -114.5129541712  1.04D-03  4.79D-04      6.8
-                 5     -114.5129534824  1.97D-04  9.18D-05      7.0
-                 6     -114.5129533298  3.75D-05  1.80D-05      7.2
+                 1     -114.5075207387  1.33D-01  5.23D-02      3.3
+                 2     -114.5108559768  2.75D-02  1.32D-02      3.4
+                 3     -114.5109927878  5.34D-03  2.56D-03      3.5
+                 4     -114.5109977352  1.01D-03  4.64D-04      3.6
+                 5     -114.5109979087  1.90D-04  8.79D-05      3.7
+                 6     -114.5109979148  3.56D-05  1.70D-05      3.8
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =      -114.3834429853
-                 sol phase energy =      -114.5129533298
- (electrostatic) solvation energy =         0.1295103445 (   81.27 kcal/mol)
+                 gas phase energy =      -114.3834326319
+                 sol phase energy =      -114.5109979148
+ (electrostatic) solvation energy =         0.1275652829 (   80.05 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -114.512953329834
-      One-electron energy =   -234.991189525435
-      Two-electron energy =     81.693775474229
- Nuclear repulsion energy =     34.524388152291
-             COSMO energy =      4.260072569081
+         Total SCF energy =   -114.510997914780
+      One-electron energy =   -235.003578440201
+      Two-electron energy =     81.702306758809
+ Nuclear repulsion energy =     34.531614391795
+             COSMO energy =      4.258659374816
 
-        Time for solution =      1.5s
+        Time for solution =      0.7s
 
 
 
@@ -2272,206 +2027,199 @@ task scf optimize
              -----------------
 
               1      
-    1  -20.3916
-    2  -11.2196
-    3   -1.1921
-    4   -0.8257
-    5   -0.5397
-    6   -0.5397
-    7   -0.4782
-    8   -0.3076
-    9   -0.3076
-   10    0.2778
-   11    0.3654
-   12    0.3654
-   13    0.4185
-   14    0.8187
-   15    0.8187
-   16    0.9200
-   17    1.1423
-   18    1.1474
-   19    1.1474
+    1  -20.3914
+    2  -11.2189
+    3   -1.1920
+    4   -0.8253
+    5   -0.5394
+    6   -0.5394
+    7   -0.4781
+    8   -0.3075
+    9   -0.3075
+   10    0.2784
+   11    0.3659
+   12    0.3659
+   13    0.4189
+   14    0.8192
+   15    0.8192
+   16    0.9206
+   17    1.1422
+   18    1.1482
+   19    1.1482
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    2  Occ=2.000000D+00  E=-1.121959D+01  Symmetry=a1
-              MO Center=  3.2D-21,  2.8D-21,  5.3D-01, r^2= 2.7D-02
+ Vector    2  Occ=2.000000D+00  E=-1.121893D+01  Symmetry=a1
+              MO Center= -8.0D-21, -5.7D-21,  5.3D-01, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.995828  2 C  s          
+    16      0.995827  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.192066D+00  Symmetry=a1
-              MO Center= -3.5D-19, -7.3D-19, -4.6D-01, r^2= 6.3D-01
+ Vector    3  Occ=2.000000D+00  E=-1.191959D+00  Symmetry=a1
+              MO Center= -7.5D-19, -5.1D-19, -4.6D-01, r^2= 6.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.433533  1 O  s                  2      0.422308  1 O  s          
-     1     -0.195618  1 O  s                 17      0.190686  2 C  s          
+     6      0.433941  1 O  s                  2      0.422317  1 O  s          
+     1     -0.195667  1 O  s                 17      0.190626  2 C  s          
 
- Vector    4  Occ=2.000000D+00  E=-8.256724D-01  Symmetry=a1
-              MO Center= -7.8D-18,  2.5D-18,  6.0D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.253072D-01  Symmetry=a1
+              MO Center= -5.5D-18, -3.0D-18,  6.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21     -0.310538  2 C  s                  6      0.302958  1 O  s          
-    17     -0.304298  2 C  s                  2      0.190621  1 O  s          
-    20     -0.169502  2 C  pz                16      0.157656  2 C  s          
+    21     -0.310435  2 C  s                 17     -0.304387  2 C  s          
+     6      0.302569  1 O  s                  2      0.190542  1 O  s          
+    20     -0.169368  2 C  pz                16      0.157708  2 C  s          
 
- Vector    5  Occ=2.000000D+00  E=-5.397461D-01  Symmetry=e
-              MO Center=  1.7D-02,  1.9D-01,  4.5D-01, r^2= 1.5D+00
+ Vector    5  Occ=2.000000D+00  E=-5.393778D-01  Symmetry=e
+              MO Center=  1.5D-01,  1.2D-01,  4.5D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.355259  2 C  px                 3      0.225382  1 O  px         
-    31      0.215497  3 H  s                 32      0.206198  3 H  s          
-    35     -0.175611  5 H  s                 22      0.173214  2 C  px         
-    36     -0.168034  5 H  s                 19      0.165790  2 C  py         
-     7      0.151752  1 O  px         
+    19      0.293477  2 C  py                18      0.259909  2 C  px         
+    31      0.228800  3 H  s                 32      0.218786  3 H  s          
+     4      0.186522  1 O  py                 3      0.165187  1 O  px         
 
- Vector    6  Occ=2.000000D+00  E=-5.397461D-01  Symmetry=e
-              MO Center= -1.7D-02, -1.9D-01,  4.5D-01, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-5.393778D-01  Symmetry=e
+              MO Center= -1.5D-01, -1.2D-01,  4.5D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.355259  2 C  py                 4      0.225382  1 O  py         
-    33     -0.225806  4 H  s                 34     -0.216063  4 H  s          
-    23      0.173214  2 C  py                18     -0.165790  2 C  px         
-     8      0.151752  1 O  py         
+    18      0.293477  2 C  px                19     -0.259909  2 C  py         
+    35     -0.205086  5 H  s                 36     -0.196110  5 H  s          
+    33      0.191207  4 H  s                  3      0.186522  1 O  px         
+    34      0.182838  4 H  s                  4     -0.165187  1 O  py         
 
- Vector    7  Occ=2.000000D+00  E=-4.782427D-01  Symmetry=a1
-              MO Center= -4.5D-18, -1.8D-18, -5.0D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-4.780901D-01  Symmetry=a1
+              MO Center= -5.1D-18,  1.1D-17, -5.0D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.469498  1 O  pz                20     -0.361014  2 C  pz         
-     6     -0.350760  1 O  s                  9      0.341448  1 O  pz         
+     5      0.469638  1 O  pz                20     -0.360981  2 C  pz         
+     6     -0.350918  1 O  s                  9      0.341461  1 O  pz         
 
- Vector    8  Occ=2.000000D+00  E=-3.075908D-01  Symmetry=e
-              MO Center=  9.4D-02,  2.9D-02, -3.7D-01, r^2= 1.5D+00
+ Vector    8  Occ=2.000000D+00  E=-3.075022D-01  Symmetry=e
+              MO Center=  3.9D-02, -9.1D-02, -3.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.466978  1 O  py                 8      0.434933  1 O  py         
-    32     -0.288681  3 H  s                  3      0.279437  1 O  px         
-     7      0.260261  1 O  px                34      0.207156  4 H  s          
-    31     -0.170287  3 H  s          
+     4      0.534337  1 O  py                 8      0.498116  1 O  py         
+    34      0.296451  4 H  s                 33      0.175234  4 H  s          
+    32     -0.167213  3 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-3.075908D-01  Symmetry=e
-              MO Center= -9.4D-02, -2.9D-02, -3.7D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-3.075022D-01  Symmetry=e
+              MO Center= -3.9D-02,  9.1D-02, -3.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.466978  1 O  px                 7      0.434933  1 O  px         
-    36      0.286272  5 H  s                  4     -0.279437  1 O  py         
-     8     -0.260261  1 O  py                34     -0.213739  4 H  s          
-    35      0.168865  5 H  s          
+     3      0.534337  1 O  px                 7      0.498116  1 O  px         
+    36      0.267696  5 H  s                 32     -0.245772  3 H  s          
+    35      0.158237  5 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 2.777676D-01  Symmetry=a1
-              MO Center=  9.3D-17,  3.3D-17,  1.1D+00, r^2= 3.5D+00
+ Vector   10  Occ=0.000000D+00  E= 2.784384D-01  Symmetry=a1
+              MO Center= -4.6D-16,  2.2D-16,  1.1D+00, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.429870  2 C  s                 32     -1.235102  3 H  s          
-    34     -1.235102  4 H  s                 36     -1.235102  5 H  s          
-    24      0.854527  2 C  pz                20      0.178563  2 C  pz         
+    21      2.433988  2 C  s                 32     -1.235563  3 H  s          
+    34     -1.235563  4 H  s                 36     -1.235563  5 H  s          
+    24      0.850960  2 C  pz                20      0.178585  2 C  pz         
 
- Vector   11  Occ=0.000000D+00  E= 3.653717D-01  Symmetry=e
-              MO Center= -4.0D-01, -2.1D-01,  9.5D-01, r^2= 3.0D+00
+ Vector   11  Occ=0.000000D+00  E= 3.659214D-01  Symmetry=e
+              MO Center=  1.4D-01, -4.3D-01,  9.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.724604  5 H  s                 34     -1.447418  4 H  s          
-    22      1.185726  2 C  px                23     -0.873980  2 C  py         
-    18      0.306069  2 C  px                 7     -0.276515  1 O  px         
-    32     -0.277186  3 H  s                 19     -0.225598  2 C  py         
-     8      0.203815  1 O  py         
+    34      1.852567  4 H  s                 23      1.434986  2 C  py         
+    32     -0.976221  3 H  s                 36     -0.876346  5 H  s          
+    19      0.369934  2 C  py                22     -0.337027  2 C  px         
+     8     -0.334386  1 O  py         
 
- Vector   12  Occ=0.000000D+00  E= 3.653717D-01  Symmetry=e
-              MO Center=  4.0D-01,  2.1D-01,  9.5D-01, r^2= 3.0D+00
+ Vector   12  Occ=0.000000D+00  E= 3.659214D-01  Symmetry=e
+              MO Center= -1.4D-01,  4.3D-01,  9.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.831368  3 H  s                 23     -1.185726  2 C  py         
-    34     -1.155734  4 H  s                 22     -0.873980  2 C  px         
-    36     -0.675634  5 H  s                 19     -0.306069  2 C  py         
-     8      0.276515  1 O  py                18     -0.225598  2 C  px         
-     7      0.203815  1 O  px         
+    36      1.633201  5 H  s                 32     -1.575538  3 H  s          
+    22      1.434986  2 C  px                18      0.369934  2 C  px         
+    23      0.337027  2 C  py                 7     -0.334386  1 O  px         
 
- Vector   13  Occ=0.000000D+00  E= 4.185060D-01  Symmetry=a1
-              MO Center= -7.3D-17, -2.0D-16,  5.9D-01, r^2= 2.6D+00
+ Vector   13  Occ=0.000000D+00  E= 4.189063D-01  Symmetry=a1
+              MO Center= -1.6D-16, -1.5D-16,  5.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.856596  1 O  s                 24      1.786278  2 C  pz         
-    21     -1.603262  2 C  s                  9      0.994338  1 O  pz         
-     5      0.193128  1 O  pz         
+     6      1.856690  1 O  s                 24      1.787515  2 C  pz         
+    21     -1.600142  2 C  s                  9      0.994083  1 O  pz         
+     5      0.192826  1 O  pz         
 
- Vector   14  Occ=0.000000D+00  E= 8.186782D-01  Symmetry=e
-              MO Center=  1.7D-01,  9.3D-02,  5.1D-01, r^2= 2.1D+00
+ Vector   14  Occ=0.000000D+00  E= 8.191976D-01  Symmetry=e
+              MO Center= -3.3D-02,  1.9D-01,  5.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.335574  2 C  px                23     -0.997170  2 C  py         
-    18     -0.595171  2 C  px                35      0.464976  5 H  s          
-    19      0.444368  2 C  py                33     -0.393108  4 H  s          
-    36      0.304325  5 H  s                 34     -0.257287  4 H  s          
-     7     -0.217325  1 O  px                 8      0.162260  1 O  py         
+    23      1.589647  2 C  py                19     -0.707979  2 C  py         
+    22     -0.503569  2 C  px                33      0.499985  4 H  s          
+    34      0.328006  4 H  s                 35     -0.269482  5 H  s          
+     8     -0.258694  1 O  py                31     -0.230503  3 H  s          
+    18      0.224274  2 C  px                36     -0.176789  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 8.186782D-01  Symmetry=e
-              MO Center= -1.7D-01, -9.3D-02,  5.1D-01, r^2= 2.1D+00
+ Vector   15  Occ=0.000000D+00  E= 8.191976D-01  Symmetry=e
+              MO Center=  3.3D-02, -1.9D-01,  5.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.335574  2 C  py                22      0.997170  2 C  px         
-    19     -0.595171  2 C  py                31     -0.495415  3 H  s          
-    18     -0.444368  2 C  px                32     -0.324247  3 H  s          
-    33      0.309947  4 H  s                  8     -0.217325  1 O  py         
-    34      0.202859  4 H  s                 35      0.185468  5 H  s          
+    22      1.589647  2 C  px                18     -0.707979  2 C  px         
+    23      0.503569  2 C  py                31     -0.444252  3 H  s          
+    35      0.421748  5 H  s                 32     -0.291444  3 H  s          
+    36      0.276680  5 H  s                  7     -0.258694  1 O  px         
+    19     -0.224274  2 C  py                 3     -0.160212  1 O  px         
 
- Vector   16  Occ=0.000000D+00  E= 9.199793D-01  Symmetry=a1
-              MO Center=  2.4D-17,  1.6D-17,  6.5D-02, r^2= 1.3D+00
+ Vector   16  Occ=0.000000D+00  E= 9.205983D-01  Symmetry=a1
+              MO Center=  7.7D-18, -2.1D-17,  6.5D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.010100  2 C  pz                24     -0.971105  2 C  pz         
-     6     -0.538582  1 O  s                 17     -0.499614  2 C  s          
-     5      0.314358  1 O  pz                 2      0.253414  1 O  s          
-     9      0.245675  1 O  pz                21      0.173704  2 C  s          
+    20      1.010199  2 C  pz                24     -0.970837  2 C  pz         
+     6     -0.537834  1 O  s                 17     -0.499171  2 C  s          
+     5      0.314292  1 O  pz                 2      0.253459  1 O  s          
+     9      0.246187  1 O  pz                21      0.171515  2 C  s          
 
- Vector   17  Occ=0.000000D+00  E= 1.142274D+00  Symmetry=a1
-              MO Center=  7.7D-17, -9.3D-17, -6.3D-01, r^2= 2.4D+00
+ Vector   17  Occ=0.000000D+00  E= 1.142189D+00  Symmetry=a1
+              MO Center= -1.6D-16, -9.5D-17, -6.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.660720  1 O  s                 21      1.363556  2 C  s          
-     2     -0.909994  1 O  s                 24      0.628624  2 C  pz         
-     9     -0.543938  1 O  pz                 5      0.514751  1 O  pz         
-    17     -0.452977  2 C  s                 15     -0.411939  1 O  dzz        
-    31     -0.323068  3 H  s                 33     -0.323068  4 H  s          
+     6      1.660364  1 O  s                 21      1.364446  2 C  s          
+     2     -0.910050  1 O  s                 24      0.627958  2 C  pz         
+     9     -0.544491  1 O  pz                 5      0.515112  1 O  pz         
+    17     -0.453067  2 C  s                 15     -0.412195  1 O  dzz        
+    31     -0.322459  3 H  s                 33     -0.322459  4 H  s          
 
- Vector   18  Occ=0.000000D+00  E= 1.147383D+00  Symmetry=e
-              MO Center= -3.3D-01,  3.2D-02,  8.2D-01, r^2= 1.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.148152D+00  Symmetry=e
+              MO Center=  2.2D-01, -2.4D-01,  8.2D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.493654  5 H  s                 22      1.136432  2 C  px         
-    34     -0.853278  4 H  s                 18     -0.806373  2 C  px         
-    35     -0.791693  5 H  s                 32     -0.640376  3 H  s          
-    33      0.452269  4 H  s                 23     -0.407002  2 C  py         
-    31      0.339423  3 H  s                 19      0.288795  2 C  py         
+    34      1.454093  4 H  s                 23      1.206801  2 C  py         
+    32     -1.041223  3 H  s                 19     -0.856500  2 C  py         
+    33     -0.770770  4 H  s                 31      0.551920  3 H  s          
+    36     -0.412870  5 H  s                 29      0.252162  2 C  dyz        
+    35      0.218850  5 H  s                 14     -0.189175  1 O  dyz        
 
- Vector   19  Occ=0.000000D+00  E= 1.147383D+00  Symmetry=e
-              MO Center=  3.3D-01, -3.2D-02,  8.2D-01, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.148152D+00  Symmetry=e
+              MO Center= -2.2D-01,  2.4D-01,  8.2D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.355002  3 H  s                 34     -1.232083  4 H  s          
-    23     -1.136432  2 C  py                19      0.806373  2 C  py         
-    31     -0.718202  3 H  s                 33      0.653050  4 H  s          
-    22     -0.407002  2 C  px                18      0.288795  2 C  px         
-    29     -0.237406  2 C  dyz               26     -0.221449  2 C  dxy        
+    36      1.440671  5 H  s                 22      1.206801  2 C  px         
+    32     -1.077892  3 H  s                 18     -0.856500  2 C  px         
+    35     -0.763656  5 H  s                 31      0.571357  3 H  s          
+    34     -0.362780  4 H  s                 27      0.252162  2 C  dxz        
+    33      0.192298  4 H  s                 12     -0.189175  1 O  dxz        
 
 
  center of mass
  --------------
- x =  -0.00000000 y =  -0.00000000 z =  -0.21088527
+ x =   0.00000000 y =   0.00000000 z =  -0.21030024
 
  moments of inertia (a.u.)
  ------------------
-          64.480043289652           0.000000000000           0.000000000000
-           0.000000000000          64.480043289652           0.000000000000
-           0.000000000000           0.000000000000          10.963564887201
+          64.450618776364          -0.000000000000           0.000000000000
+          -0.000000000000          64.450618776364          -0.000000000000
+           0.000000000000          -0.000000000000          10.961487597069
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 O    8     9.01   2.00  0.85  2.85  1.05  2.25  0.01
+    1 O    8     9.02   2.00  0.85  2.85  1.05  2.25  0.01
     2 C    6     6.04   2.00  0.63  1.93  0.54  0.82  0.12
     3 H    1     0.98   0.54  0.44
     4 H    1     0.98   0.54  0.44
@@ -2484,26 +2232,34 @@ task scf optimize
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     17.000000
 
-     1   1 0 0     -0.000000      0.000000     -0.000000
-     1   0 1 0     -0.000000      0.000000     -0.000000
-     1   0 0 1      1.382891      0.000000     -0.435845
+     1   1 0 0      0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000      0.000000      0.000000
+     1   0 0 1      1.385526      0.000000     -0.427432
+
+     2   2 0 0    -11.503453      0.000000      5.438190
+     2   1 1 0     -0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000
+     2   0 2 0    -11.503453      0.000000      5.438190
+     2   0 1 1     -0.000000      0.000000      0.000000
+     2   0 0 2    -14.369603      0.000000     35.588738
+
 
-     2   2 0 0    -11.507782      0.000000      5.439221
-     2   1 1 0     -0.000000      0.000000     -0.000000
-     2   1 0 1      0.000000      0.000000     -0.000000
-     2   0 2 0    -11.507782      0.000000      5.439221
-     2   0 1 1     -0.000000      0.000000     -0.000000
-     2   0 0 2    -14.368892      0.000000     35.609287
+ Parallel integral file used       4 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-1.4D-06 hess= 4.4D-07 energy=   -114.512953 mode=downhill
- new step= 1.57                   predicted energy=   -114.512953
+     step= 1.00 grad=-1.7D-04 hess= 9.0D-05 energy=   -114.510998 mode=accept  
+ new step= 1.00                   predicted energy=   -114.510998
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
 
           --------
-          Step   3
+          Step   2
           --------
 
 
@@ -2514,11 +2270,11 @@ task scf optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000     0.00000000    -0.00000000    -0.80680807
-    2 c                    6.0000     0.00000000     0.00000000     0.53283927
-    3 h                    1.0000     0.71273572     0.71273572     1.00930682
-    4 h                    1.0000     0.26087938    -0.97361509     1.00930682
-    5 h                    1.0000    -0.97361509     0.26087938     1.00930682
+    1 o                    8.0000    -0.00000000    -0.00000000    -0.80661020
+    2 c                    6.0000    -0.00000000    -0.00000000     0.53322652
+    3 h                    1.0000     0.71247187     0.71247187     1.00911178
+    4 h                    1.0000     0.26078280    -0.97325468     1.00911178
+    5 h                    1.0000    -0.97325468     0.26078280     1.00911178
 
       Atomic Mass 
       ----------- 
@@ -2528,13 +2284,13 @@ task scf optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      34.5279191438
+ Effective nuclear repulsion energy (a.u.)      34.5316143918
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000    -0.0000000000    -0.4337081823
+     0.0000000000     0.0000000000    -0.4274318033
 
       Symmetry information
       --------------------
@@ -2562,29 +2318,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000   -0.00000000   -1.52464618     1.720
-     2    0.00000000    0.00000000    1.00692021     2.000
-     3    1.34687521    1.34687521    1.90731333     1.300
-     4    0.49299054   -1.83986575    1.90731333     1.300
-     5   -1.83986575    0.49299054    1.90731333     1.300
+     1   -0.00000000   -0.00000000   -1.52427226     1.720
+     2   -0.00000000   -0.00000000    1.00765201     2.000
+     3    1.34637661    1.34637661    1.90694476     1.300
+     4    0.49280804   -1.83918466    1.90694476     1.300
+     5   -1.83918466    0.49280804    1.90694476     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -2595,9 +2338,22 @@ task scf optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     64.156 angstrom**2
- molecular volume  =     36.205 angstrom**3
+ molecular surface =     64.139 angstrom**2
+ molecular volume  =     36.198 angstrom**3
  G(cav/disp)       =      1.181 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -2636,313 +2392,9 @@ task scf optimize
         e          20
 
 
- Forming initial guess at       7.3s
-
-
- Loading old vectors from job with title :
-
-
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 e       
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 a1          4 a1          5 e       
-     6 e           7 a1          8 e           9 e          10 a1      
-    11 e          12 e          13 a1         14 e          15 e       
-    16 a1         17 a1         18 e          19 e       
-
-
- Starting SCF solution at       7.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-04
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-07
- ----------------------------------------------
-
-     COSMO gas phase
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -114.3793685044  1.60D-01  6.83D-02      7.3
-                 2     -114.3834618715  6.67D-03  1.99D-03      7.4
-                 3     -114.3834674599  1.54D-05  4.03D-06      7.7
-     COSMO solvation phase
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1     -114.5097567246  1.31D-01  5.17D-02      7.7
-                 2     -114.5128444269  2.75D-02  1.33D-02      7.9
-                 3     -114.5129537302  5.41D-03  2.61D-03      8.1
-                 4     -114.5129540775  1.04D-03  4.78D-04      8.3
-                 5     -114.5129533880  1.97D-04  9.18D-05      8.6
-                 6     -114.5129532353  3.75D-05  1.80D-05      8.7
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =      -114.3834674599
-                 sol phase energy =      -114.5129532353
- (electrostatic) solvation energy =         0.1294857754 (   81.25 kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =   -114.512953235273
-      One-electron energy =   -234.997235857165
-      Two-electron energy =     81.696418354880
- Nuclear repulsion energy =     34.527919143782
-             COSMO energy =      4.259945123231
-
-        Time for solution =      1.5s
-
-
-
-       Symmetry analysis of molecular orbitals - final
-       -----------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 e       
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 a1          4 a1          5 e       
-     6 e           7 a1          8 e           9 e          10 a1      
-    11 e          12 e          13 a1         14 e          15 e       
-    16 a1         17 a1         18 e          19 e       
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1  -20.3916
-    2  -11.2197
-    3   -1.1923
-    4   -0.8255
-    5   -0.5398
-    6   -0.5398
-    7   -0.4784
-    8   -0.3076
-    9   -0.3076
-   10    0.2777
-   11    0.3653
-   12    0.3653
-   13    0.4185
-   14    0.8188
-   15    0.8188
-   16    0.9203
-   17    1.1422
-   18    1.1471
-   19    1.1471
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    2  Occ=2.000000D+00  E=-1.121971D+01  Symmetry=a1
-              MO Center=  2.3D-21,  5.1D-21,  5.3D-01, r^2= 2.7D-02
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.995828  2 C  s          
-
- Vector    3  Occ=2.000000D+00  E=-1.192296D+00  Symmetry=a1
-              MO Center=  6.0D-19, -2.8D-19, -4.6D-01, r^2= 6.3D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.433393  1 O  s                  2      0.422302  1 O  s          
-     1     -0.195612  1 O  s                 17      0.190737  2 C  s          
-
- Vector    4  Occ=2.000000D+00  E=-8.255292D-01  Symmetry=a1
-              MO Center= -5.6D-18,  2.0D-18,  6.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21     -0.310632  2 C  s                  6      0.303020  1 O  s          
-    17     -0.304271  2 C  s                  2      0.190600  1 O  s          
-    20     -0.169492  2 C  pz                16      0.157641  2 C  s          
-
- Vector    5  Occ=2.000000D+00  E=-5.397586D-01  Symmetry=e
-              MO Center=  1.9D-01, -1.1D-03,  4.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.362547  2 C  py                 4      0.230296  1 O  py         
-    31      0.211489  3 H  s                 32      0.202392  3 H  s          
-    33     -0.182238  4 H  s                 23      0.176798  2 C  py         
-    34     -0.174398  4 H  s                  8      0.155065  1 O  py         
-
- Vector    6  Occ=2.000000D+00  E=-5.397586D-01  Symmetry=e
-              MO Center= -1.9D-01,  1.1D-03,  4.5D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.362547  2 C  px                 3      0.230296  1 O  px         
-    35     -0.227319  5 H  s                 36     -0.217540  5 H  s          
-    22      0.176798  2 C  px                 7      0.155065  1 O  px         
-
- Vector    7  Occ=2.000000D+00  E=-4.783858D-01  Symmetry=a1
-              MO Center= -3.4D-18, -1.0D-18, -5.0D-01, r^2= 1.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.469546  1 O  pz                20     -0.361013  2 C  pz         
-     6     -0.350756  1 O  s                  9      0.341435  1 O  pz         
-
- Vector    8  Occ=2.000000D+00  E=-3.075817D-01  Symmetry=e
-              MO Center=  6.7D-02, -7.3D-02, -3.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.543925  1 O  py                 8      0.506623  1 O  py         
-    34      0.289496  4 H  s                 32     -0.205583  3 H  s          
-    33      0.170752  4 H  s          
-
- Vector    9  Occ=2.000000D+00  E=-3.075817D-01  Symmetry=e
-              MO Center= -6.7D-02,  7.3D-02, -3.7D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.543925  1 O  px                 7      0.506623  1 O  px         
-    36      0.285834  5 H  s                 32     -0.215587  3 H  s          
-    35      0.168592  5 H  s          
-
- Vector   10  Occ=0.000000D+00  E= 2.777180D-01  Symmetry=a1
-              MO Center=  1.1D-16,  3.0D-16,  1.1D+00, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.428388  2 C  s                 32     -1.234579  3 H  s          
-    34     -1.234579  4 H  s                 36     -1.234579  5 H  s          
-    24      0.854286  2 C  pz                20      0.178674  2 C  pz         
-
- Vector   11  Occ=0.000000D+00  E= 3.653220D-01  Symmetry=e
-              MO Center= -1.2D-01,  4.3D-01,  9.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.608274  5 H  s                 32      1.598324  3 H  s          
-    22     -1.424590  2 C  px                23     -0.373523  2 C  py         
-    18     -0.367891  2 C  px                 7      0.332530  1 O  px         
-
- Vector   12  Occ=0.000000D+00  E= 3.653220D-01  Symmetry=e
-              MO Center=  1.2D-01, -4.3D-01,  9.5D-01, r^2= 3.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.851331  4 H  s                 23      1.424590  2 C  py         
-    32     -0.934282  3 H  s                 36     -0.917048  5 H  s          
-    22     -0.373523  2 C  px                19      0.367891  2 C  py         
-     8     -0.332530  1 O  py         
-
- Vector   13  Occ=0.000000D+00  E= 4.185361D-01  Symmetry=a1
-              MO Center= -7.3D-17, -5.1D-17,  5.9D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.858178  1 O  s                 24      1.786953  2 C  pz         
-    21     -1.604903  2 C  s                  9      0.994424  1 O  pz         
-     5      0.192886  1 O  pz         
-
- Vector   14  Occ=0.000000D+00  E= 8.187777D-01  Symmetry=e
-              MO Center= -6.2D-02, -1.9D-01,  5.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.417339  2 C  px                23      0.877415  2 C  py         
-    18     -0.631817  2 C  px                31     -0.487173  3 H  s          
-    19     -0.391131  2 C  py                35      0.342855  5 H  s          
-    32     -0.318979  3 H  s                  7     -0.230666  1 O  px         
-    36      0.224486  5 H  s                 26     -0.167498  2 C  dxy        
-
- Vector   15  Occ=0.000000D+00  E= 8.187777D-01  Symmetry=e
-              MO Center=  6.2D-02,  1.9D-01,  5.1D-01, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.417339  2 C  py                22     -0.877415  2 C  px         
-    19     -0.631817  2 C  py                33      0.479217  4 H  s          
-    18      0.391131  2 C  px                35     -0.364592  5 H  s          
-    34      0.313769  4 H  s                 36     -0.238718  5 H  s          
-     8     -0.230666  1 O  py         
-
- Vector   16  Occ=0.000000D+00  E= 9.202815D-01  Symmetry=a1
-              MO Center=  1.7D-17, -1.4D-18,  6.4D-02, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.010205  2 C  pz                24     -0.970182  2 C  pz         
-     6     -0.537804  1 O  s                 17     -0.499741  2 C  s          
-     5      0.314171  1 O  pz                 2      0.253621  1 O  s          
-     9      0.246804  1 O  pz                21      0.173068  2 C  s          
-
- Vector   17  Occ=0.000000D+00  E= 1.142212D+00  Symmetry=a1
-              MO Center= -2.5D-16, -1.9D-16, -6.3D-01, r^2= 2.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.659770  1 O  s                 21      1.360153  2 C  s          
-     2     -0.909524  1 O  s                 24      0.627545  2 C  pz         
-     9     -0.544172  1 O  pz                 5      0.514754  1 O  pz         
-    17     -0.451630  2 C  s                 15     -0.411916  1 O  dzz        
-    31     -0.323610  3 H  s                 33     -0.323610  4 H  s          
-
- Vector   18  Occ=0.000000D+00  E= 1.147149D+00  Symmetry=e
-              MO Center=  1.0D-01,  3.1D-01,  8.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.458791  3 H  s                 22     -1.025194  2 C  px         
-    36     -1.025456  5 H  s                 31     -0.773558  3 H  s          
-    18      0.727518  2 C  px                23     -0.635919  2 C  py         
-    35      0.543772  5 H  s                 19      0.451273  2 C  py         
-    34     -0.433335  4 H  s                 26     -0.238496  2 C  dxy        
-
- Vector   19  Occ=0.000000D+00  E= 1.147149D+00  Symmetry=e
-              MO Center= -1.0D-01, -3.1D-01,  8.2D-01, r^2= 1.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.434281  4 H  s                 36     -1.092419  5 H  s          
-    23      1.025194  2 C  py                33     -0.760561  4 H  s          
-    19     -0.727518  2 C  py                22     -0.635919  2 C  px         
-    35      0.579281  5 H  s                 18      0.451273  2 C  px         
-    32     -0.341862  3 H  s                 29      0.214207  2 C  dyz        
-
-
- center of mass
- --------------
- x =   0.00000000 y =  -0.00000000 z =  -0.21074023
-
- moments of inertia (a.u.)
- ------------------
-          64.453726292670           0.000000000000           0.000000000000
-           0.000000000000          64.453726292670           0.000000000000
-           0.000000000000           0.000000000000          10.969607638882
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 O    8     9.01   2.00  0.85  2.85  1.05  2.25  0.01
-    2 C    6     6.04   2.00  0.63  1.93  0.54  0.82  0.12
-    3 H    1     0.98   0.54  0.44
-    4 H    1     0.98   0.54  0.44
-    5 H    1     0.98   0.54  0.44
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     17.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000     -0.000000
-     1   0 0 1      1.381219      0.000000     -0.433708
+  The SCF is already converged 
 
-     2   2 0 0    -11.509307      0.000000      5.442218
-     2   1 1 0      0.000000      0.000000     -0.000000
-     2   1 0 1     -0.000000      0.000000     -0.000000
-     2   0 2 0    -11.509307      0.000000      5.442218
-     2   0 1 1      0.000000      0.000000     -0.000000
-     2   0 0 2    -14.369568      0.000000     35.593230
+         Total SCF energy =   -114.510997914780
 
                               NWChem Gradients Module
                               -----------------------
@@ -2958,25 +2410,25 @@ task scf optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o       0.000000  -0.000000  -1.524646    0.000000   0.000000   0.000277
-   2 c       0.000000   0.000000   1.006920    0.000000   0.000000  -0.000366
-   3 h       1.346875   1.346875   1.907313    0.000108   0.000108   0.000029
-   4 h       0.492991  -1.839866   1.907313    0.000040  -0.000148   0.000029
-   5 h      -1.839866   0.492991   1.907313   -0.000148   0.000040   0.000029
+   1 o      -0.000000  -0.000000  -1.524272    0.000000   0.000000  -0.000112
+   2 c      -0.000000  -0.000000   1.007652    0.000000   0.000000   0.000193
+   3 h       1.346377   1.346377   1.906945   -0.000139  -0.000139  -0.000027
+   4 h       0.492808  -1.839185   1.906945   -0.000051   0.000190  -0.000027
+   5 h      -1.839185   0.492808   1.906945    0.000190  -0.000051  -0.000027
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.04   |       0.26   |
+                 |  CPU   |       0.00   |       0.18   |
                  ----------------------------------------
-                 |  WALL  |       0.04   |       0.26   |
+                 |  WALL  |       0.00   |       0.18   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3    -114.51295324 -8.5D-07  0.00028  0.00012  0.00077  0.00140      9.1
-                                                       ok       ok  
+@    2    -114.51099791 -8.3D-05  0.00019  0.00011  0.00383  0.01148      4.1
+                                                                    
 
 
 
@@ -2987,16 +2439,16 @@ task scf optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.33965   -0.00028
-    2 Stretch                  2     3                       1.11490    0.00015
-    3 Stretch                  2     4                       1.11490    0.00015
-    4 Stretch                  2     5                       1.11490    0.00015
-    5 Bend                     1     2     3               115.30032   -0.00002
-    6 Bend                     1     2     4               115.30032   -0.00002
-    7 Bend                     1     2     5               115.30032   -0.00002
-    8 Bend                     3     2     4               103.06413    0.00002
-    9 Bend                     3     2     5               103.06413    0.00002
-   10 Bend                     4     2     5               103.06413    0.00002
+    1 Stretch                  1     2                       1.33984    0.00011
+    2 Stretch                  2     3                       1.11432   -0.00019
+    3 Stretch                  2     4                       1.11432   -0.00019
+    4 Stretch                  2     5                       1.11432   -0.00019
+    5 Bend                     1     2     3               115.28145    0.00003
+    6 Bend                     1     2     4               115.28145    0.00003
+    7 Bend                     1     2     5               115.28145    0.00003
+    8 Bend                     3     2     4               103.08658   -0.00003
+    9 Bend                     3     2     5               103.08658   -0.00003
+   10 Bend                     4     2     5               103.08658   -0.00003
 
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -3015,29 +2467,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.00000000   -0.00000000   -1.52515124     1.720
-     2    0.00000000   -0.00000000    1.00719324     2.000
-     3    1.34649038    1.34649038    1.90739067     1.300
-     4    0.49284968   -1.83934006    1.90739067     1.300
-     5   -1.83934006    0.49284968    1.90739067     1.300
+     1   -0.00000000   -0.00000000   -1.52393007     1.720
+     2    0.00000000    0.00000000    1.00764739     2.000
+     3    1.34690723    1.34690723    1.90683223     1.300
+     4    0.49300226   -1.83990949    1.90683223     1.300
+     5   -1.83990949    0.49300226    1.90683223     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -3048,9 +2487,22 @@ task scf optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     64.153 angstrom**2
- molecular volume  =     36.205 angstrom**3
+ molecular surface =     64.144 angstrom**2
+ molecular volume  =     36.199 angstrom**3
  G(cav/disp)       =      1.181 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -3089,7 +2541,7 @@ task scf optimize
         e          20
 
 
- Forming initial guess at       9.2s
+ Forming initial guess at       4.1s
 
 
  Loading old vectors from job with title :
@@ -3112,7 +2564,7 @@ task scf optimize
     16 a1         17 a1         18 e          19 e       
 
 
- Starting SCF solution at       9.2s
+ Starting SCF solution at       4.1s
 
 
 
@@ -3126,40 +2578,52 @@ task scf optimize
 
      COSMO gas phase
 
+ #quartets = 6.630D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3co_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120028
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -114.3793743474  1.60D-01  6.89D-02      9.1
-                 2     -114.3834364960  6.62D-03  2.28D-03      9.3
-                 3     -114.3834420873  1.54D-05  4.55D-06      9.5
+                 1     -114.3792895100  1.61D-01  6.87D-02      4.2
+                 2     -114.3834435022  6.80D-03  2.23D-03      4.2
+                 3     -114.3834493296  1.60D-05  4.63D-06      4.3
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -114.5097530623  1.31D-01  5.18D-02      9.6
-                 2     -114.5128443746  2.75D-02  1.33D-02      9.7
-                 3     -114.5129538115  5.41D-03  2.61D-03      9.9
-                 4     -114.5129541660  1.04D-03  4.79D-04     10.2
-                 5     -114.5129534773  1.97D-04  9.18D-05     10.4
-                 6     -114.5129533247  3.75D-05  1.80D-05     10.6
+                 1     -114.5075224985  1.33D-01  5.23D-02      4.3
+                 2     -114.5108560196  2.75D-02  1.32D-02      4.4
+                 3     -114.5109927810  5.34D-03  2.56D-03      4.5
+                 4     -114.5109977276  1.01D-03  4.64D-04      4.6
+                 5     -114.5109979011  1.90D-04  8.78D-05      4.7
+                 6     -114.5109979072  3.56D-05  1.70D-05      4.7
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =      -114.3834420873
-                 sol phase energy =      -114.5129533247
- (electrostatic) solvation energy =         0.1295112374 (   81.27 kcal/mol)
+                 gas phase energy =      -114.3834493296
+                 sol phase energy =      -114.5109979072
+ (electrostatic) solvation energy =         0.1275485776 (   80.04 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -114.512953324688
-      One-electron energy =   -234.991062332641
-      Two-electron energy =     81.693725308015
- Nuclear repulsion energy =     34.524306152048
-             COSMO energy =      4.260077547890
+         Total SCF energy =   -114.510997907201
+      One-electron energy =   -235.002509409028
+      Two-electron energy =     81.701622211114
+ Nuclear repulsion energy =     34.531338511374
+             COSMO energy =      4.258550779339
 
-        Time for solution =      1.5s
+        Time for solution =      0.6s
 
 
 
@@ -3181,201 +2645,202 @@ task scf optimize
              -----------------
 
               1      
-    1  -20.3916
-    2  -11.2196
+    1  -20.3915
+    2  -11.2191
     3   -1.1921
-    4   -0.8257
-    5   -0.5397
-    6   -0.5397
-    7   -0.4782
-    8   -0.3076
-    9   -0.3076
-   10    0.2778
-   11    0.3654
-   12    0.3654
-   13    0.4185
-   14    0.8187
-   15    0.8187
-   16    0.9200
-   17    1.1423
-   18    1.1474
-   19    1.1474
+    4   -0.8252
+    5   -0.5394
+    6   -0.5394
+    7   -0.4781
+    8   -0.3075
+    9   -0.3075
+   10    0.2784
+   11    0.3658
+   12    0.3658
+   13    0.4189
+   14    0.8193
+   15    0.8193
+   16    0.9207
+   17    1.1421
+   18    1.1479
+   19    1.1479
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    2  Occ=2.000000D+00  E=-1.121959D+01  Symmetry=a1
-              MO Center= -3.6D-21, -1.6D-21,  5.3D-01, r^2= 2.7D-02
+ Vector    2  Occ=2.000000D+00  E=-1.121907D+01  Symmetry=a1
+              MO Center=  2.6D-22,  4.8D-22,  5.3D-01, r^2= 2.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16      0.995828  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.192058D+00  Symmetry=a1
-              MO Center= -7.9D-19,  1.0D-18, -4.6D-01, r^2= 6.3D-01
+ Vector    3  Occ=2.000000D+00  E=-1.192075D+00  Symmetry=a1
+              MO Center= -8.2D-19, -7.5D-19, -4.6D-01, r^2= 6.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.433538  1 O  s                  2      0.422308  1 O  s          
-     1     -0.195618  1 O  s                 17      0.190684  2 C  s          
+     6      0.433876  1 O  s                  2      0.422320  1 O  s          
+     1     -0.195666  1 O  s                 17      0.190639  2 C  s          
 
- Vector    4  Occ=2.000000D+00  E=-8.256775D-01  Symmetry=a1
-              MO Center= -6.6D-18,  3.5D-17,  6.0D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-8.251521D-01  Symmetry=a1
+              MO Center=  6.1D-18, -1.0D-17,  6.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21     -0.310534  2 C  s                  6      0.302956  1 O  s          
-    17     -0.304299  2 C  s                  2      0.190622  1 O  s          
-    20     -0.169503  2 C  pz                16      0.157656  2 C  s          
+    21     -0.310566  2 C  s                 17     -0.304386  2 C  s          
+     6      0.302655  1 O  s                  2      0.190534  1 O  s          
+    20     -0.169290  2 C  pz                16      0.157706  2 C  s          
 
- Vector    5  Occ=2.000000D+00  E=-5.397462D-01  Symmetry=e
-              MO Center= -1.5D-01,  1.2D-01,  4.5D-01, r^2= 1.5D+00
+ Vector    5  Occ=2.000000D+00  E=-5.393709D-01  Symmetry=e
+              MO Center= -1.8D-01,  3.3D-02,  4.5D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.391552  2 C  px                 3      0.248396  1 O  px         
-    35     -0.224185  5 H  s                 36     -0.214510  5 H  s          
-    22      0.190907  2 C  px                 7      0.167247  1 O  px         
-    31      0.153826  3 H  s          
+    18      0.373858  2 C  px                 3      0.237803  1 O  px         
+    35     -0.228936  5 H  s                 36     -0.218941  5 H  s          
+    22      0.182018  2 C  px                 7      0.160345  1 O  px         
 
- Vector    6  Occ=2.000000D+00  E=-5.397462D-01  Symmetry=e
-              MO Center=  1.5D-01, -1.2D-01,  4.5D-01, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-5.393709D-01  Symmetry=e
+              MO Center=  1.8D-01, -3.3D-02,  4.5D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.391552  2 C  py                 4      0.248396  1 O  py         
-    33     -0.218245  4 H  s                 34     -0.208826  4 H  s          
-    23      0.190907  2 C  py                31      0.170055  3 H  s          
-     8      0.167247  1 O  py                32      0.162716  3 H  s          
+    19      0.373858  2 C  py                 4      0.237803  1 O  py         
+    31      0.203204  3 H  s                 32      0.194332  3 H  s          
+    33     -0.193324  4 H  s                 34     -0.184884  4 H  s          
+    23      0.182018  2 C  py                 8      0.160345  1 O  py         
 
- Vector    7  Occ=2.000000D+00  E=-4.782377D-01  Symmetry=a1
-              MO Center= -2.5D-18, -1.0D-17, -5.0D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-4.781473D-01  Symmetry=a1
+              MO Center=  8.1D-18,  1.2D-17, -5.0D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.469497  1 O  pz                20     -0.361014  2 C  pz         
-     6     -0.350760  1 O  s                  9      0.341448  1 O  pz         
+     5      0.469649  1 O  pz                20     -0.360999  2 C  pz         
+     6     -0.350869  1 O  s                  9      0.341452  1 O  pz         
 
- Vector    8  Occ=2.000000D+00  E=-3.075909D-01  Symmetry=e
-              MO Center=  7.2D-02, -6.7D-02, -3.7D-01, r^2= 1.5D+00
+ Vector    8  Occ=2.000000D+00  E=-3.074956D-01  Symmetry=e
+              MO Center=  7.7D-02,  6.3D-02, -3.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.544116  1 O  py                 8      0.506777  1 O  py         
-    34      0.286071  4 H  s                 32     -0.214219  3 H  s          
-    33      0.168748  4 H  s          
+     4      0.403124  1 O  py                 8      0.375812  1 O  py         
+     3      0.365047  1 O  px                 7      0.340314  1 O  px         
+    32     -0.297010  3 H  s                 31     -0.175566  3 H  s          
+    34      0.161255  4 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-3.075909D-01  Symmetry=e
-              MO Center= -7.2D-02,  6.7D-02, -3.7D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-3.074956D-01  Symmetry=e
+              MO Center= -7.7D-02, -6.3D-02, -3.7D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.544116  1 O  px                 7      0.506777  1 O  px         
-    36      0.288843  5 H  s                 32     -0.206648  3 H  s          
-    35      0.170383  5 H  s          
+     3      0.403124  1 O  px                 7      0.375812  1 O  px         
+     4     -0.365047  1 O  py                 8     -0.340314  1 O  py         
+    36      0.264579  5 H  s                 34     -0.249857  4 H  s          
+    35      0.156396  5 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 2.777697D-01  Symmetry=a1
-              MO Center= -8.5D-16, -7.9D-16,  1.1D+00, r^2= 3.5D+00
+ Vector   10  Occ=0.000000D+00  E= 2.783837D-01  Symmetry=a1
+              MO Center= -5.0D-16, -2.1D-16,  1.1D+00, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.429928  2 C  s                 32     -1.235122  3 H  s          
-    34     -1.235122  4 H  s                 36     -1.235122  5 H  s          
-    24      0.854535  2 C  pz                20      0.178559  2 C  pz         
+    21      2.432196  2 C  s                 32     -1.234897  3 H  s          
+    34     -1.234897  4 H  s                 36     -1.234897  5 H  s          
+    24      0.850350  2 C  pz                20      0.178688  2 C  pz         
 
- Vector   11  Occ=0.000000D+00  E= 3.653738D-01  Symmetry=e
-              MO Center= -2.1D-01,  4.0D-01,  9.5D-01, r^2= 3.0D+00
+ Vector   11  Occ=0.000000D+00  E= 3.658377D-01  Symmetry=e
+              MO Center= -4.5D-01,  3.1D-03,  9.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.695011  5 H  s                 32     -1.494312  3 H  s          
-    22      1.455774  2 C  px                18      0.375768  2 C  px         
-     7     -0.339479  1 O  px                23      0.224834  2 C  py         
-    34     -0.200699  4 H  s          
+    36      1.837446  5 H  s                 22      1.363479  2 C  px         
+    34     -1.122602  4 H  s                 32     -0.714843  3 H  s          
+    23     -0.559235  2 C  py                18      0.351646  2 C  px         
+     7     -0.317887  1 O  px         
 
- Vector   12  Occ=0.000000D+00  E= 3.653738D-01  Symmetry=e
-              MO Center=  2.1D-01, -4.0D-01,  9.5D-01, r^2= 3.0D+00
+ Vector   12  Occ=0.000000D+00  E= 3.658377D-01  Symmetry=e
+              MO Center=  4.5D-01, -3.1D-03,  9.5D-01, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.841356  4 H  s                 23      1.455774  2 C  py         
-    32     -1.094489  3 H  s                 36     -0.746867  5 H  s          
-    19      0.375768  2 C  py                 8     -0.339479  1 O  py         
-    22     -0.224834  2 C  px         
+    32      1.708984  3 H  s                 34     -1.473565  4 H  s          
+    23     -1.363479  2 C  py                22     -0.559235  2 C  px         
+    19     -0.351646  2 C  py                 8      0.317887  1 O  py         
+    36     -0.235420  5 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 4.185052D-01  Symmetry=a1
-              MO Center=  1.4D-16,  1.4D-16,  5.9D-01, r^2= 2.6D+00
+ Vector   13  Occ=0.000000D+00  E= 4.189156D-01  Symmetry=a1
+              MO Center=  3.0D-17, -8.0D-18,  5.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.856546  1 O  s                 24      1.786255  2 C  pz         
-    21     -1.603214  2 C  s                  9      0.994335  1 O  pz         
-     5      0.193135  1 O  pz         
+     6      1.857398  1 O  s                 24      1.787668  2 C  pz         
+    21     -1.601342  2 C  s                  9      0.994121  1 O  pz         
+     5      0.192717  1 O  pz         
 
- Vector   14  Occ=0.000000D+00  E= 8.186744D-01  Symmetry=e
-              MO Center=  8.0D-02,  1.8D-01,  5.1D-01, r^2= 2.1D+00
+ Vector   14  Occ=0.000000D+00  E= 8.193152D-01  Symmetry=e
+              MO Center= -1.9D-01, -1.8D-02,  5.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.372172  2 C  py                22     -0.946173  2 C  px         
-    19     -0.611471  2 C  py                33      0.471634  4 H  s          
-    18      0.421636  2 C  px                35     -0.381162  5 H  s          
-    34      0.308682  4 H  s                 36     -0.249468  5 H  s          
-     8     -0.223280  1 O  py                 7      0.153961  1 O  px         
+    23      1.509507  2 C  py                22      0.708726  2 C  px         
+    19     -0.672564  2 C  py                31     -0.470659  3 H  s          
+    33      0.382473  4 H  s                 18     -0.315775  2 C  px         
+    32     -0.308802  3 H  s                 34      0.250943  4 H  s          
+     8     -0.245636  1 O  py                26     -0.161903  2 C  dxy        
 
- Vector   15  Occ=0.000000D+00  E= 8.186744D-01  Symmetry=e
-              MO Center= -8.0D-02, -1.8D-01,  5.1D-01, r^2= 2.1D+00
+ Vector   15  Occ=0.000000D+00  E= 8.193152D-01  Symmetry=e
+              MO Center=  1.9D-01,  1.8D-02,  5.1D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.372172  2 C  px                23      0.946173  2 C  py         
-    18     -0.611471  2 C  px                31     -0.492362  3 H  s          
-    19     -0.421636  2 C  py                35      0.324532  5 H  s          
-    32     -0.322248  3 H  s                  7     -0.223280  1 O  px         
-    36      0.212405  5 H  s                 26     -0.169175  2 C  dxy        
+    22      1.509507  2 C  px                23     -0.708726  2 C  py         
+    18     -0.672564  2 C  px                35      0.492556  5 H  s          
+    33     -0.322649  4 H  s                 36      0.323169  5 H  s          
+    19      0.315775  2 C  py                 7     -0.245636  1 O  px         
+    34     -0.211692  4 H  s                 31     -0.169907  3 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 9.199702D-01  Symmetry=a1
-              MO Center=  2.1D-18, -7.0D-18,  6.5D-02, r^2= 1.3D+00
+ Vector   16  Occ=0.000000D+00  E= 9.207202D-01  Symmetry=a1
+              MO Center=  1.2D-17,  2.1D-18,  6.5D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    20      1.010097  2 C  pz                24     -0.971134  2 C  pz         
-     6     -0.538606  1 O  s                 17     -0.499608  2 C  s          
-     5      0.314364  1 O  pz                 2      0.253408  1 O  s          
-     9      0.245640  1 O  pz                21      0.173718  2 C  s          
+    20      1.010317  2 C  pz                24     -0.970269  2 C  pz         
+     6     -0.537420  1 O  s                 17     -0.499155  2 C  s          
+     5      0.314192  1 O  pz                 2      0.253552  1 O  s          
+     9      0.246736  1 O  pz                21      0.171378  2 C  s          
 
- Vector   17  Occ=0.000000D+00  E= 1.142275D+00  Symmetry=a1
-              MO Center=  6.0D-17, -1.7D-16, -6.3D-01, r^2= 2.4D+00
+ Vector   17  Occ=0.000000D+00  E= 1.142052D+00  Symmetry=a1
+              MO Center=  6.0D-17, -6.6D-18, -6.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.660743  1 O  s                 21      1.363690  2 C  s          
-     2     -0.910008  1 O  s                 24      0.628658  2 C  pz         
-     9     -0.543934  1 O  pz                 5      0.514751  1 O  pz         
-    17     -0.453027  2 C  s                 15     -0.411940  1 O  dzz        
-    31     -0.323049  3 H  s                 33     -0.323049  4 H  s          
+     6      1.659471  1 O  s                 21      1.360999  2 C  s          
+     2     -0.909716  1 O  s                 24      0.626655  2 C  pz         
+     9     -0.544107  1 O  pz                 5      0.514610  1 O  pz         
+    17     -0.451721  2 C  s                 15     -0.412082  1 O  dzz        
+    31     -0.323450  3 H  s                 33     -0.323450  4 H  s          
 
- Vector   18  Occ=0.000000D+00  E= 1.147392D+00  Symmetry=e
-              MO Center= -1.1D-01, -3.1D-01,  8.2D-01, r^2= 1.8D+00
+ Vector   18  Occ=0.000000D+00  E= 1.147914D+00  Symmetry=e
+              MO Center=  1.7D-01,  2.8D-01,  8.2D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.431448  4 H  s                 36     -1.100212  5 H  s          
-    23      1.021120  2 C  py                33     -0.758710  4 H  s          
-    19     -0.724550  2 C  py                22     -0.643817  2 C  px         
-    35      0.583145  5 H  s                 18      0.456830  2 C  px         
-    32     -0.331235  3 H  s                 29      0.213315  2 C  dyz        
+    32      1.487227  3 H  s                 22     -0.950084  2 C  px         
+    36     -0.900729  5 H  s                 31     -0.788682  3 H  s          
+    23     -0.743491  2 C  py                18      0.674331  2 C  px         
+    34     -0.586498  4 H  s                 19      0.527699  2 C  py         
+    35      0.477660  5 H  s                 33      0.311022  4 H  s          
 
- Vector   19  Occ=0.000000D+00  E= 1.147392D+00  Symmetry=e
-              MO Center=  1.1D-01,  3.1D-01,  8.2D-01, r^2= 1.8D+00
+ Vector   19  Occ=0.000000D+00  E= 1.147914D+00  Symmetry=e
+              MO Center= -1.7D-01, -2.8D-01,  8.2D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.461655  3 H  s                 22     -1.021120  2 C  px         
-    36     -1.017686  5 H  s                 31     -0.774720  3 H  s          
-    18      0.724550  2 C  px                23     -0.643817  2 C  py         
-    35      0.539404  5 H  s                 19      0.456830  2 C  py         
-    34     -0.443969  4 H  s                 26     -0.238877  2 C  dxy        
+    34      1.378688  4 H  s                 36     -1.197266  5 H  s          
+    23      0.950084  2 C  py                22     -0.743491  2 C  px         
+    33     -0.731123  4 H  s                 19     -0.674331  2 C  py         
+    35      0.634914  5 H  s                 18      0.527699  2 C  px         
+    29      0.198494  2 C  dyz               32     -0.181422  3 H  s          
 
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.21088751
+ x =   0.00000000 y =   0.00000000 z =  -0.21013654
 
  moments of inertia (a.u.)
  ------------------
-          64.480795197415           0.000000000000           0.000000000000
-           0.000000000000          64.480795197416           0.000000000000
-           0.000000000000           0.000000000000          10.963340080891
+          64.438981177357          -0.000000000000          -0.000000000000
+          -0.000000000000          64.438981177357          -0.000000000000
+          -0.000000000000          -0.000000000000          10.970129283993
 
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
-    1 O    8     9.01   2.00  0.85  2.85  1.05  2.25  0.01
+    1 O    8     9.02   2.00  0.85  2.85  1.05  2.25  0.01
     2 C    6     6.04   2.00  0.63  1.93  0.54  0.82  0.12
     3 H    1     0.98   0.54  0.44
     4 H    1     0.98   0.54  0.44
@@ -3389,25 +2854,28 @@ task scf optimize
      0   0 0 0     -1.000000      0.000000     17.000000
 
      1   1 0 0     -0.000000      0.000000      0.000000
-     1   0 1 0     -0.000000      0.000000      0.000000
-     1   0 0 1      1.382947      0.000000     -0.435878
+     1   0 1 0      0.000000      0.000000      0.000000
+     1   0 0 1      1.384419      0.000000     -0.425060
 
-     2   2 0 0    -11.507722      0.000000      5.439109
-     2   1 1 0     -0.000000      0.000000     -0.000000
+     2   2 0 0    -11.504663      0.000000      5.442477
+     2   1 1 0     -0.000000      0.000000      0.000000
      2   1 0 1     -0.000000      0.000000      0.000000
-     2   0 2 0    -11.507722      0.000000      5.439109
+     2   0 2 0    -11.504663      0.000000      5.442477
      2   0 1 1      0.000000      0.000000      0.000000
-     2   0 0 2    -14.368856      0.000000     35.609737
+     2   0 0 2    -14.370585      0.000000     35.579050
+
+
+ Parallel integral file used       4 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-4.8D-07 hess= 3.9D-07 energy=   -114.512953 mode=accept  
- new step= 1.00                   predicted energy=   -114.512953
+     step= 1.00 grad=-4.7D-07 hess= 4.8D-07 energy=   -114.510998 mode=accept  
+ new step= 1.00                   predicted energy=   -114.510998
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
 
           --------
-          Step   4
+          Step   3
           --------
 
 
@@ -3418,11 +2886,11 @@ task scf optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000    -0.00000000    -0.00000000    -0.80707534
-    2 c                    6.0000     0.00000000    -0.00000000     0.53298375
-    3 h                    1.0000     0.71253207     0.71253207     1.00934775
-    4 h                    1.0000     0.26080484    -0.97333691     1.00934775
-    5 h                    1.0000    -0.97333691     0.26080484     1.00934775
+    1 o                    8.0000    -0.00000000    -0.00000000    -0.80642912
+    2 c                    6.0000     0.00000000     0.00000000     0.53322407
+    3 h                    1.0000     0.71275266     0.71275266     1.00905223
+    4 h                    1.0000     0.26088558    -0.97363824     1.00905223
+    5 h                    1.0000    -0.97363824     0.26088558     1.00905223
 
       Atomic Mass 
       ----------- 
@@ -3432,13 +2900,13 @@ task scf optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      34.5243061520
+ Effective nuclear repulsion energy (a.u.)      34.5313385114
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -0.4358784942
+     0.0000000000     0.0000000000    -0.4250595290
 
       Symmetry information
       --------------------
@@ -3466,29 +2934,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.00000000   -0.00000000   -1.52515124     1.720
-     2    0.00000000   -0.00000000    1.00719324     2.000
-     3    1.34649038    1.34649038    1.90739067     1.300
-     4    0.49284968   -1.83934006    1.90739067     1.300
-     5   -1.83934006    0.49284968    1.90739067     1.300
+     1   -0.00000000   -0.00000000   -1.52393007     1.720
+     2    0.00000000    0.00000000    1.00764739     2.000
+     3    1.34690723    1.34690723    1.90683223     1.300
+     4    0.49300226   -1.83990949    1.90683223     1.300
+     5   -1.83990949    0.49300226    1.90683223     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -3499,9 +2954,22 @@ task scf optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     64.153 angstrom**2
- molecular volume  =     36.205 angstrom**3
+ molecular surface =     64.144 angstrom**2
+ molecular volume  =     36.199 angstrom**3
  G(cav/disp)       =      1.181 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -3542,7 +3010,7 @@ task scf optimize
 
   The SCF is already converged 
 
-         Total SCF energy =   -114.512953324688
+         Total SCF energy =   -114.510997907201
 
                               NWChem Gradients Module
                               -----------------------
@@ -3558,24 +3026,24 @@ task scf optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o      -0.000000  -0.000000  -1.525151    0.000000   0.000000  -0.000001
-   2 c       0.000000  -0.000000   1.007193    0.000000   0.000000   0.000000
-   3 h       1.346490   1.346490   1.907391    0.000000   0.000000   0.000000
-   4 h       0.492850  -1.839340   1.907391    0.000000  -0.000000   0.000000
-   5 h      -1.839340   0.492850   1.907391   -0.000000   0.000000   0.000000
+   1 o      -0.000000  -0.000000  -1.523930    0.000000   0.000000   0.000001
+   2 c       0.000000   0.000000   1.007647   -0.000000   0.000000   0.000001
+   3 h       1.346907   1.346907   1.906832    0.000004   0.000004  -0.000001
+   4 h       0.493002  -1.839909   1.906832    0.000001  -0.000005  -0.000001
+   5 h      -1.839909   0.493002   1.906832   -0.000005   0.000001  -0.000001
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.04   |       0.26   |
+                 |  CPU   |       0.00   |       0.17   |
                  ----------------------------------------
-                 |  WALL  |       0.04   |       0.26   |
+                 |  WALL  |       0.00   |       0.17   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4    -114.51295332 -8.9D-08  0.00000  0.00000  0.00029  0.00053     11.0
+@    3    -114.51099791  7.6D-09  0.00000  0.00000  0.00035  0.00072      5.0
                                      ok       ok       ok       ok  
 
 
@@ -3587,16 +3055,16 @@ task scf optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.34006    0.00000
-    2 Stretch                  2     3                       1.11460    0.00000
-    3 Stretch                  2     4                       1.11460    0.00000
-    4 Stretch                  2     5                       1.11460    0.00000
-    5 Bend                     1     2     3               115.30183    0.00000
-    6 Bend                     1     2     4               115.30183    0.00000
-    7 Bend                     1     2     5               115.30183    0.00000
-    8 Bend                     3     2     4               103.06233   -0.00000
-    9 Bend                     3     2     5               103.06233   -0.00000
-   10 Bend                     4     2     5               103.06233   -0.00000
+    1 Stretch                  1     2                       1.33965   -0.00000
+    2 Stretch                  2     3                       1.11465    0.00000
+    3 Stretch                  2     4                       1.11465    0.00000
+    4 Stretch                  2     5                       1.11465    0.00000
+    5 Bend                     1     2     3               115.27008   -0.00000
+    6 Bend                     1     2     4               115.27008   -0.00000
+    7 Bend                     1     2     5               115.27008   -0.00000
+    8 Bend                     3     2     4               103.10010    0.00000
+    9 Bend                     3     2     5               103.10010    0.00000
+   10 Bend                     4     2     5               103.10010    0.00000
 
 
       ----------------------
@@ -3606,7 +3074,7 @@ task scf optimize
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4    -114.51295332 -8.9D-08  0.00000  0.00000  0.00029  0.00053     11.0
+@    3    -114.51099791  7.6D-09  0.00000  0.00000  0.00035  0.00072      5.0
                                      ok       ok       ok       ok  
 
 
@@ -3618,16 +3086,16 @@ task scf optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.34006    0.00000
-    2 Stretch                  2     3                       1.11460    0.00000
-    3 Stretch                  2     4                       1.11460    0.00000
-    4 Stretch                  2     5                       1.11460    0.00000
-    5 Bend                     1     2     3               115.30183    0.00000
-    6 Bend                     1     2     4               115.30183    0.00000
-    7 Bend                     1     2     5               115.30183    0.00000
-    8 Bend                     3     2     4               103.06233   -0.00000
-    9 Bend                     3     2     5               103.06233   -0.00000
-   10 Bend                     4     2     5               103.06233   -0.00000
+    1 Stretch                  1     2                       1.33965   -0.00000
+    2 Stretch                  2     3                       1.11465    0.00000
+    3 Stretch                  2     4                       1.11465    0.00000
+    4 Stretch                  2     5                       1.11465    0.00000
+    5 Bend                     1     2     3               115.27008   -0.00000
+    6 Bend                     1     2     4               115.27008   -0.00000
+    7 Bend                     1     2     5               115.27008   -0.00000
+    8 Bend                     3     2     4               103.10010    0.00000
+    9 Bend                     3     2     5               103.10010    0.00000
+   10 Bend                     4     2     5               103.10010    0.00000
 
 
 
@@ -3638,11 +3106,11 @@ task scf optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000    -0.00000000    -0.00000000    -0.80707534
-    2 c                    6.0000     0.00000000    -0.00000000     0.53298375
-    3 h                    1.0000     0.71253207     0.71253207     1.00934775
-    4 h                    1.0000     0.26080484    -0.97333691     1.00934775
-    5 h                    1.0000    -0.97333691     0.26080484     1.00934775
+    1 o                    8.0000    -0.00000000    -0.00000000    -0.80642912
+    2 c                    6.0000     0.00000000     0.00000000     0.53322407
+    3 h                    1.0000     0.71275266     0.71275266     1.00905223
+    4 h                    1.0000     0.26088558    -0.97363824     1.00905223
+    5 h                    1.0000    -0.97363824     0.26088558     1.00905223
 
       Atomic Mass 
       ----------- 
@@ -3652,13 +3120,13 @@ task scf optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      34.5243061520
+ Effective nuclear repulsion energy (a.u.)      34.5313385114
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -0.4358784942
+     0.0000000000     0.0000000000    -0.4250595290
 
       Symmetry information
       --------------------
@@ -3685,26 +3153,26 @@ task scf optimize
 
       Type          Name      I     J     K     L     M      Value       Change
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.34006   -0.01335
-    2 Stretch                  2     3                       1.11460    0.01364
-    3 Stretch                  2     4                       1.11460    0.01364
-    4 Stretch                  2     5                       1.11460    0.01364
-    5 Bend                     1     2     3               115.30183    1.98385
-    6 Bend                     1     2     4               115.30183    1.98385
-    7 Bend                     1     2     5               115.30183    1.98385
-    8 Bend                     3     2     4               103.06233   -2.30305
-    9 Bend                     3     2     5               103.06233   -2.30305
-   10 Bend                     4     2     5               103.06233   -2.30305
+    1 Stretch                  1     2                       1.33965   -0.01376
+    2 Stretch                  2     3                       1.11465    0.01369
+    3 Stretch                  2     4                       1.11465    0.01369
+    4 Stretch                  2     5                       1.11465    0.01369
+    5 Bend                     1     2     3               115.27008    1.95210
+    6 Bend                     1     2     4               115.27008    1.95210
+    7 Bend                     1     2     5               115.27008    1.95210
+    8 Bend                     3     2     4               103.10010   -2.26528
+    9 Bend                     3     2     5               103.10010   -2.26528
+   10 Bend                     4     2     5               103.10010   -2.26528
 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
        center one      |      center two      | atomic units |  angstroms
  ------------------------------------------------------------------------------
-    2 c                |   1 o                |     2.53234  |     1.34006
-    3 h                |   2 c                |     2.10628  |     1.11460
-    4 h                |   2 c                |     2.10628  |     1.11460
-    5 h                |   2 c                |     2.10628  |     1.11460
+    2 c                |   1 o                |     2.53158  |     1.33965
+    3 h                |   2 c                |     2.10638  |     1.11465
+    4 h                |   2 c                |     2.10638  |     1.11465
+    5 h                |   2 c                |     2.10638  |     1.11465
  ------------------------------------------------------------------------------
                          number of included internuclear distances:          4
  ==============================================================================
@@ -3716,12 +3184,12 @@ task scf optimize
  ------------------------------------------------------------------------------
         center 1       |       center 2       |       center 3       |  degrees
  ------------------------------------------------------------------------------
-    1 o                |   2 c                |   3 h                |   115.30
-    1 o                |   2 c                |   4 h                |   115.30
-    1 o                |   2 c                |   5 h                |   115.30
-    3 h                |   2 c                |   4 h                |   103.06
-    3 h                |   2 c                |   5 h                |   103.06
-    4 h                |   2 c                |   5 h                |   103.06
+    1 o                |   2 c                |   3 h                |   115.27
+    1 o                |   2 c                |   4 h                |   115.27
+    1 o                |   2 c                |   5 h                |   115.27
+    3 h                |   2 c                |   4 h                |   103.10
+    3 h                |   2 c                |   5 h                |   103.10
+    4 h                |   2 c                |   5 h                |   103.10
  ------------------------------------------------------------------------------
                             number of included internuclear angles:          6
  ==============================================================================
@@ -3729,7 +3197,7 @@ task scf optimize
 
 
 
- Task  times  cpu:       10.9s     wall:       11.0s
+ Task  times  cpu:        5.0s     wall:        5.0s
 
 
                                 NWChem Input Module
@@ -3746,11 +3214,11 @@ task scf optimize
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 4627     4627     9.93e+04 1.31e+04 4.13e+04    0        0     2.01e+04 
-number of processes/call 5.60e+13 3.83e+14 9.57e+13 0.00e+00 0.00e+00
-bytes total:             4.06e+07 2.38e+07 1.95e+07 0.00e+00 0.00e+00 1.61e+05
-bytes remote:            3.10e+06 7.00e+05 1.02e+06 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 123888 bytes
+calls: 3693     3693     4.78e+04 8262     2.26e+04    0        0     2892     
+number of processes/call -8.60e+13 6.79e+14 -2.21e+14 0.00e+00 0.00e+00
+bytes total:             2.91e+07 1.54e+07 1.12e+07 0.00e+00 0.00e+00 2.31e+04
+bytes remote:            6.26e+06 1.25e+06 3.29e+06 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 87136 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@@ -3760,11 +3228,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        22	        32
+	maximum number of blocks	        23	        32
 	current total bytes		         0	         0
-	maximum total bytes		     80120	  32697208
-	maximum total K-bytes		        81	     32698
-	maximum total M-bytes		         1	        33
+	maximum total bytes		   1595408	  32697192
+	maximum total K-bytes		      1596	     32698
+	maximum total M-bytes		         2	        33
 
 
                                      CITATION
@@ -3772,33 +3240,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-    S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
-      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
             D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
         P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
       M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
 
- Total times  cpu:       10.9s     wall:       11.0s
+ Total times  cpu:        5.1s     wall:        5.1s
diff --git a/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out b/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out
index d43669e5494..0e9d927c3ad 100644
--- a/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out
+++ b/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.out
@@ -1,4 +1,4 @@
- argument  1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.nw
+ argument  1 = ./cosmo_h3co_ecp.nw
 
 
 
@@ -44,15 +44,15 @@ task scf optimize
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2018
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -77,21 +77,21 @@ task scf optimize
            Job information
            ---------------
 
-    hostname        = durian
-    program         = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem
-    date            = Wed Sep 25 00:44:00 2019
-
-    compiled        = Wed_Sep_25_00:28:29_2019
-    source          = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem
-    nwchem branch   = Development
-    nwchem revision = 26821eaa
-    ga revision     = 5.7.0
-    use scalapack   = T
-    input           = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/cosmo_h3co_ecp/cosmo_h3co_ecp.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:55:48 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_h3co_ecp.nw
     prefix          = h3co_dat.
     data base       = ./h3co_dat.db
     status          = startup
-    nproc           =        2
+    nproc           =        4
     time left       =     -1s
 
 
@@ -99,10 +99,10 @@ task scf optimize
            Memory information
            ------------------
 
-    heap     =  208704542 doubles =   1592.3 Mbytes
-    stack    =  208704539 doubles =   1592.3 Mbytes
-    global   =  417409088 doubles =   3184.6 Mbytes (distinct from heap & stack)
-    total    =  834818169 doubles =   6369.2 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -347,7 +347,7 @@ task scf optimize
  fixed trust radius                (trust) =   0.300000
  maximum step size to saddle      (sadstp) =   0.100000
  energy precision                  (eprec) =   1.0D-07
- maximum number of steps          (nptopt) =   20
+ maximum number of steps          (nptopt) =   40
  initial hessian option           (inhess) =    0
  line search option               (linopt) =    1
  hessian update option            (modupd) =    1
@@ -434,19 +434,6 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.720
-    2  4.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -470,6 +457,19 @@ task scf optimize
  molecular surface =     63.480 angstrom**2
  molecular volume  =     35.859 angstrom**3
  G(cav/disp)       =      1.177 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  1.720
+    2  4.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -557,39 +557,51 @@ task scf optimize
 
      COSMO gas phase
 
+ #quartets = 2.892D+03 #integrals = 1.727D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3co_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120037
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -22.8521756376  8.22D-01  4.41D-01      0.1
-                 2      -22.9031813836  1.71D-01  8.25D-02      0.1
-                 3      -22.9057263966  9.64D-03  3.11D-03      0.1
-                 4      -22.9057432440  4.79D-05  2.23D-05      0.2
+                 1      -22.8521756376  8.22D-01  4.41D-01      0.2
+                 2      -22.9031813836  1.71D-01  8.25D-02      0.2
+                 3      -22.9057263968  9.64D-03  3.76D-03      0.3
+                 4      -22.9057432440  4.79D-05  2.23D-05      0.3
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -23.0388930375  1.58D-01  7.25D-02      0.2
-                 2      -23.0434651597  2.99D-02  1.50D-02      0.3
-                 3      -23.0437072962  5.71D-03  2.81D-03      0.4
-                 4      -23.0437244525  1.06D-03  4.98D-04      0.4
-                 5      -23.0437263237  1.98D-04  9.35D-05      0.5
-                 6      -23.0437266352  3.69D-05  1.80D-05      0.6
+                 1      -23.0351059002  1.59D-01  7.29D-02      0.3
+                 2      -23.0399074954  2.99D-02  1.49D-02      0.4
+                 3      -23.0401022960  5.66D-03  2.77D-03      0.4
+                 4      -23.0401091777  1.04D-03  4.86D-04      0.5
+                 5      -23.0401094091  1.92D-04  9.05D-05      0.6
+                 6      -23.0401094169  3.55D-05  1.72D-05      0.6
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =       -22.9057432440
-                 sol phase energy =       -23.0437266352
- (electrostatic) solvation energy =         0.1379833913 (   86.59 kcal/mol)
+                 sol phase energy =       -23.0401094169
+ (electrostatic) solvation energy =         0.1343661729 (   84.32 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -23.043726635247
-      One-electron energy =    -85.298712637258
-      Two-electron energy =     38.272738620787
+         Total SCF energy =    -23.040109416878
+      One-electron energy =    -85.294216021831
+      Two-electron energy =     38.271703716059
  Nuclear repulsion energy =     20.693127128192
-             COSMO energy =      3.289120253032
+             COSMO energy =      3.289275760702
 
         Time for solution =      0.5s
 
@@ -613,176 +625,182 @@ task scf optimize
              -----------------
 
               1      
-    1   -1.2338
-    2   -0.8542
-    3   -0.5653
-    4   -0.5653
+    1   -1.2337
+    2   -0.8539
+    3   -0.5648
+    4   -0.5648
     5   -0.4924
-    6   -0.3328
-    7   -0.3328
-    8    0.1932
-    9    0.2146
-   10    0.2146
-   11    0.2862
-   12    0.3624
-   13    0.3624
-   14    0.4082
-   15    0.8180
-   16    0.8180
-   17    0.9037
+    6   -0.3329
+    7   -0.3329
+    8    0.1935
+    9    0.2145
+   10    0.2145
+   11    0.2869
+   12    0.3628
+   13    0.3628
+   14    0.4084
+   15    0.8185
+   16    0.8185
+   17    0.9040
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.233835D+00  Symmetry=a1
-              MO Center=  3.3D-18, -2.6D-19, -4.4D-01, r^2= 6.3D-01
+ Vector    1  Occ=2.000000D+00  E=-1.233744D+00  Symmetry=a1
+              MO Center= -1.1D-18, -4.5D-18, -4.4D-01, r^2= 6.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.439346  1 O  s                  1     -0.391982  1 O  s          
-    12     -0.244056  2 C  s          
+     2      0.439718  1 O  s                  1     -0.392109  1 O  s          
+    12     -0.243785  2 C  s          
 
- Vector    2  Occ=2.000000D+00  E=-8.542109D-01  Symmetry=a1
-              MO Center=  3.0D-17, -1.3D-17,  5.9D-01, r^2= 1.4D+00
+ Vector    2  Occ=2.000000D+00  E=-8.539021D-01  Symmetry=a1
+              MO Center= -5.3D-18, -4.2D-17,  5.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.419786  2 C  s                  2      0.286025  1 O  s          
-    13     -0.197328  2 C  s                  1     -0.187924  1 O  s          
-    16      0.152492  2 C  pz                20     -0.150232  3 H  s          
-    22     -0.150232  4 H  s                 24     -0.150232  5 H  s          
+    12      0.419923  2 C  s                  2      0.285508  1 O  s          
+    13     -0.197457  2 C  s                  1     -0.187763  1 O  s          
+    16      0.152302  2 C  pz                20     -0.150185  3 H  s          
+    22     -0.150185  4 H  s                 24     -0.150185  5 H  s          
 
- Vector    3  Occ=2.000000D+00  E=-5.652517D-01  Symmetry=e
-              MO Center= -1.2D-01, -1.3D-01,  4.5D-01, r^2= 1.5D+00
+ Vector    3  Occ=2.000000D+00  E=-5.647968D-01  Symmetry=e
+              MO Center= -5.7D-02, -1.6D-01,  4.5D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15     -0.291450  2 C  py                14      0.279292  2 C  px         
-    22     -0.211089  4 H  s                 24      0.205960  5 H  s          
-     4      0.175482  1 O  py                 3     -0.168161  1 O  px         
-    23     -0.156528  4 H  s                 25      0.152725  5 H  s          
+    15      0.341561  2 C  py                22      0.229973  4 H  s          
+    14     -0.214962  2 C  px                 4     -0.206163  1 O  py         
+    24     -0.176578  5 H  s                 18     -0.173616  2 C  py         
+    23      0.170521  4 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.652517D-01  Symmetry=e
-              MO Center=  1.2D-01,  1.3D-01,  4.5D-01, r^2= 1.5D+00
+ Vector    4  Occ=2.000000D+00  E=-5.647968D-01  Symmetry=e
+              MO Center=  5.7D-02,  1.6D-01,  4.5D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.291450  2 C  px                15      0.279292  2 C  py         
-    20     -0.240783  3 H  s                 21     -0.178547  3 H  s          
-     3     -0.175482  1 O  px                 4     -0.168161  1 O  py         
+    14      0.341561  2 C  px                20     -0.234722  3 H  s          
+    15      0.214962  2 C  py                 3     -0.206163  1 O  px         
+    17     -0.173616  2 C  px                21     -0.174043  3 H  s          
+    24      0.163602  5 H  s          
 
- Vector    5  Occ=2.000000D+00  E=-4.924242D-01  Symmetry=a1
-              MO Center= -1.1D-18, -3.0D-18, -5.1D-01, r^2= 1.3D+00
+ Vector    5  Occ=2.000000D+00  E=-4.923961D-01  Symmetry=a1
+              MO Center= -5.6D-19, -7.5D-18, -5.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.458139  1 O  pz                16      0.372324  2 C  pz         
-     8      0.351408  1 O  pz                 2     -0.214350  1 O  s          
+     5      0.458331  1 O  pz                16      0.372240  2 C  pz         
+     8      0.351449  1 O  pz                 2     -0.214186  1 O  s          
 
- Vector    6  Occ=2.000000D+00  E=-3.328222D-01  Symmetry=e
-              MO Center= -8.5D-02, -2.6D-02, -4.2D-01, r^2= 1.6D+00
+ Vector    6  Occ=2.000000D+00  E=-3.328841D-01  Symmetry=e
+              MO Center=  6.2D-02, -6.4D-02, -4.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.454461  1 O  px                 6      0.404391  1 O  px         
-    25      0.283671  5 H  s                  4     -0.271655  1 O  py         
-     7     -0.241726  1 O  py                23     -0.211672  4 H  s          
-    24      0.172632  5 H  s          
+     4      0.529061  1 O  py                 7      0.470993  1 O  py         
+    23      0.285113  4 H  s                 21     -0.206717  3 H  s          
+    22      0.173813  4 H  s                 10      0.166236  1 O  py         
+    15      0.163996  2 C  py         
 
- Vector    7  Occ=2.000000D+00  E=-3.328222D-01  Symmetry=e
-              MO Center=  8.5D-02,  2.6D-02, -4.2D-01, r^2= 1.6D+00
+ Vector    7  Occ=2.000000D+00  E=-3.328841D-01  Symmetry=e
+              MO Center= -6.2D-02,  6.4D-02, -4.2D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.454461  1 O  py                 7      0.404391  1 O  py         
-    21     -0.285986  3 H  s                  3      0.271655  1 O  px         
-     6      0.241726  1 O  px                23      0.205346  4 H  s          
-    20     -0.174041  3 H  s          
+     3      0.529061  1 O  px                 6      0.470993  1 O  px         
+    25      0.283958  5 H  s                 21     -0.209872  3 H  s          
+    24      0.173109  5 H  s                  9      0.166236  1 O  px         
+    14      0.163996  2 C  px         
 
- Vector    8  Occ=0.000000D+00  E= 1.932475D-01  Symmetry=a1
-              MO Center=  5.5D-17,  2.5D-17, -2.1D+00, r^2= 4.0D+00
+ Vector    8  Occ=0.000000D+00  E= 1.934635D-01  Symmetry=a1
+              MO Center=  7.7D-17,  3.7D-17, -2.1D+00, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.433340  1 O  pz                13     -0.620103  2 C  s          
-     2      0.520505  1 O  s                 19      0.268901  2 C  pz         
-    21     -0.176673  3 H  s                 23     -0.176673  4 H  s          
-    25     -0.176673  5 H  s                  8     -0.167239  1 O  pz         
+    11      1.433327  1 O  pz                13     -0.618269  2 C  s          
+     2      0.521468  1 O  s                 19      0.271017  2 C  pz         
+    21     -0.178062  3 H  s                 23     -0.178062  4 H  s          
+    25     -0.178062  5 H  s                  8     -0.166825  1 O  pz         
 
- Vector    9  Occ=0.000000D+00  E= 2.146326D-01  Symmetry=e
-              MO Center=  5.6D-02, -7.2D-02, -9.1D-01, r^2= 6.0D+00
+ Vector    9  Occ=0.000000D+00  E= 2.144813D-01  Symmetry=e
+              MO Center= -4.6D-02, -7.8D-02, -9.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.234745  1 O  py                18     -0.614055  2 C  py         
-    23     -0.351347  4 H  s                  7     -0.314832  1 O  py         
-    21      0.237331  3 H  s          
+    10      0.976704  1 O  py                 9     -0.760248  1 O  px         
+    18     -0.484408  2 C  py                17      0.377054  2 C  px         
+    23     -0.327745  4 H  s                 25      0.283749  5 H  s          
+     7     -0.249408  1 O  py                 6      0.194134  1 O  px         
 
- Vector   10  Occ=0.000000D+00  E= 2.146326D-01  Symmetry=e
-              MO Center= -5.6D-02,  7.2D-02, -9.1D-01, r^2= 6.0D+00
+ Vector   10  Occ=0.000000D+00  E= 2.144813D-01  Symmetry=e
+              MO Center=  4.6D-02,  7.8D-02, -9.1D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.234745  1 O  px                17     -0.614055  2 C  px         
-    25     -0.339873  5 H  s                  6     -0.314832  1 O  px         
-    21      0.268677  3 H  s          
+     9      0.976704  1 O  px                10      0.760248  1 O  py         
+    17     -0.484408  2 C  px                18     -0.377054  2 C  py         
+    21      0.353046  3 H  s                  6     -0.249408  1 O  px         
+    25     -0.214625  5 H  s                  7     -0.194134  1 O  py         
 
- Vector   11  Occ=0.000000D+00  E= 2.862067D-01  Symmetry=a1
-              MO Center= -2.8D-16, -8.9D-16,  8.6D-01, r^2= 3.7D+00
+ Vector   11  Occ=0.000000D+00  E= 2.868891D-01  Symmetry=a1
+              MO Center= -5.6D-16, -1.0D-15,  8.6D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      2.530768  2 C  s                 21     -1.511177  3 H  s          
-    23     -1.511177  4 H  s                 25     -1.511177  5 H  s          
-    19      1.214954  2 C  pz                 2      0.324363  1 O  s          
-    12     -0.259996  2 C  s                 11      0.221788  1 O  pz         
-    16     -0.203592  2 C  pz         
+    13      2.534324  2 C  s                 21     -1.511845  3 H  s          
+    23     -1.511845  4 H  s                 25     -1.511845  5 H  s          
+    19      1.212493  2 C  pz                 2      0.321574  1 O  s          
+    12     -0.260214  2 C  s                 11      0.221008  1 O  pz         
+    16     -0.203701  2 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 3.624249D-01  Symmetry=e
-              MO Center=  3.4D-02, -2.9D-01,  7.9D-01, r^2= 3.4D+00
+ Vector   12  Occ=0.000000D+00  E= 3.628089D-01  Symmetry=e
+              MO Center= -1.4D-01,  2.6D-01,  7.9D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.990735  4 H  s                 18      1.502062  2 C  py         
-    25     -1.120162  5 H  s                 21     -0.870573  3 H  s          
-    17     -0.521315  2 C  px                 7     -0.402707  1 O  py         
-    15     -0.311976  2 C  py                10      0.287180  1 O  py         
-     4     -0.161733  1 O  py         
+    25      1.831318  5 H  s                 21     -1.604309  3 H  s          
+    17      1.573138  2 C  px                 6     -0.421027  1 O  px         
+    14     -0.326970  2 C  px                 9      0.298978  1 O  px         
+    18      0.234298  2 C  py                23     -0.227009  4 H  s          
+     3     -0.168971  1 O  px         
 
- Vector   13  Occ=0.000000D+00  E= 3.624249D-01  Symmetry=e
-              MO Center= -3.4D-02,  2.9D-01,  7.9D-01, r^2= 3.4D+00
+ Vector   13  Occ=0.000000D+00  E= 3.628089D-01  Symmetry=e
+              MO Center=  1.4D-01, -2.6D-01,  7.9D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.796077  3 H  s                 25     -1.651977  5 H  s          
-    17     -1.502062  2 C  px                18     -0.521315  2 C  py         
-     6      0.402707  1 O  px                14      0.311976  2 C  px         
-     9     -0.287180  1 O  px                 3      0.161733  1 O  px         
+    23      1.983560  4 H  s                 18      1.573138  2 C  py         
+    21     -1.188376  3 H  s                 25     -0.795184  5 H  s          
+     7     -0.421027  1 O  py                15     -0.326970  2 C  py         
+    10      0.298978  1 O  py                17     -0.234298  2 C  px         
+     4     -0.168971  1 O  py         
 
- Vector   14  Occ=0.000000D+00  E= 4.082056D-01  Symmetry=a1
-              MO Center=  9.5D-16,  4.1D-16,  5.0D-01, r^2= 3.4D+00
+ Vector   14  Occ=0.000000D+00  E= 4.083997D-01  Symmetry=a1
+              MO Center=  4.2D-15,  6.6D-16,  5.0D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.713555  2 C  s                 19     -1.246882  2 C  pz         
-     2     -1.229762  1 O  s                  8     -0.781246  1 O  pz         
-    21     -0.546724  3 H  s                 23     -0.546724  4 H  s          
-    25     -0.546724  5 H  s                 11      0.531162  1 O  pz         
-     5     -0.248848  1 O  pz                12     -0.196338  2 C  s          
+    13      1.707959  2 C  s                 19     -1.248793  2 C  pz         
+     2     -1.229750  1 O  s                  8     -0.781260  1 O  pz         
+    21     -0.544166  3 H  s                 23     -0.544166  4 H  s          
+    25     -0.544166  5 H  s                 11      0.531587  1 O  pz         
+     5     -0.248782  1 O  pz                12     -0.196371  2 C  s          
 
- Vector   15  Occ=0.000000D+00  E= 8.179575D-01  Symmetry=e
-              MO Center=  1.5D-01, -1.8D-01,  4.6D-01, r^2= 2.6D+00
+ Vector   15  Occ=0.000000D+00  E= 8.184573D-01  Symmetry=e
+              MO Center=  2.2D-01,  5.9D-02,  4.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.961748  2 C  px                14      0.841219  2 C  px         
-     9     -0.471110  1 O  px                25      0.420209  5 H  s          
-    24      0.409158  5 H  s                 21     -0.327853  3 H  s          
-    20     -0.319232  3 H  s                  6     -0.266692  1 O  px         
+    17      1.703380  2 C  px                18     -0.978323  2 C  py         
+    14      0.730339  2 C  px                25      0.427069  5 H  s          
+    15     -0.419464  2 C  py                24      0.415702  5 H  s          
+     9     -0.408345  1 O  px                23     -0.311741  4 H  s          
+    22     -0.303444  4 H  s                 10      0.234530  1 O  py         
 
- Vector   16  Occ=0.000000D+00  E= 8.179575D-01  Symmetry=e
-              MO Center= -1.5D-01,  1.8D-01,  4.6D-01, r^2= 2.6D+00
+ Vector   16  Occ=0.000000D+00  E= 8.184573D-01  Symmetry=e
+              MO Center= -2.2D-01, -5.9D-02,  4.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.961748  2 C  py                15      0.841219  2 C  py         
-    10     -0.471110  1 O  py                23      0.431894  4 H  s          
-    22      0.420536  4 H  s                 21     -0.295929  3 H  s          
-    20     -0.288147  3 H  s                  7     -0.266692  1 O  py         
+    18      1.703380  2 C  py                17      0.978323  2 C  px         
+    15      0.730339  2 C  py                21     -0.426552  3 H  s          
+    14      0.419464  2 C  px                20     -0.415199  3 H  s          
+    10     -0.408345  1 O  py                23      0.313153  4 H  s          
+    22      0.304818  4 H  s                  9     -0.234530  1 O  px         
 
- Vector   17  Occ=0.000000D+00  E= 9.037272D-01  Symmetry=a1
-              MO Center=  5.5D-17, -1.1D-17,  2.1D-01, r^2= 1.3D+00
+ Vector   17  Occ=0.000000D+00  E= 9.040137D-01  Symmetry=a1
+              MO Center=  2.8D-17, -5.5D-17,  2.1D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.110147  2 C  pz                19      0.945834  2 C  pz         
-    13      0.800866  2 C  s                  8     -0.414136  1 O  pz         
-     5     -0.408557  1 O  pz                21     -0.368217  3 H  s          
-    23     -0.368217  4 H  s                 25     -0.368217  5 H  s          
-    12     -0.338671  2 C  s                  1      0.172540  1 O  s          
+    16      1.110095  2 C  pz                19      0.946077  2 C  pz         
+    13      0.802042  2 C  s                  8     -0.413821  1 O  pz         
+     5     -0.408597  1 O  pz                21     -0.368518  3 H  s          
+    23     -0.368518  4 H  s                 25     -0.368518  5 H  s          
+    12     -0.338517  2 C  s                  1      0.172555  1 O  s          
 
 
  center of mass
@@ -813,16 +831,19 @@ task scf optimize
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     13.000000
 
-     1   1 0 0      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000     -0.000000
-     1   0 0 1      2.016777      0.000000      0.882212
+     1   1 0 0     -0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000      0.000000     -0.000000
+     1   0 0 1      2.019644      0.000000      0.882212
 
-     2   2 0 0    -11.853635      0.000000      5.475494
-     2   1 1 0      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0    -11.853635      0.000000      5.475494
-     2   0 1 1      0.000000      0.000000     -0.000000
-     2   0 0 2    -15.586091      0.000000     28.590812
+     2   2 0 0    -11.854550      0.000000      5.475494
+     2   1 1 0     -0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000      0.000000      0.000000
+     2   0 2 0    -11.854550      0.000000      5.475494
+     2   0 1 1     -0.000000      0.000000     -0.000000
+     2   0 0 2    -15.592657      0.000000     28.590812
+
+
+ Parallel integral file used       4 records with       0 large values
 
                               NWChem Gradients Module
                               -----------------------
@@ -838,24 +859,24 @@ task scf optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o      -0.000000  -0.000000  -1.499342    0.000000   0.000000   0.047786
-   2 c       0.000000   0.000000   1.058235    0.000000   0.000000  -0.045117
-   3 h       1.350987   1.350987   1.881773    0.001992   0.001992  -0.000890
-   4 h       0.494495  -1.845482   1.881773    0.000729  -0.002721  -0.000890
-   5 h      -1.845482   0.494495   1.881773   -0.002721   0.000729  -0.000890
+   1 o      -0.000000  -0.000000  -1.499342   -0.000000   0.000000   0.047247
+   2 c       0.000000   0.000000   1.058235    0.000000   0.000000  -0.045217
+   3 h       1.350987   1.350987   1.881773    0.001891   0.001891  -0.000677
+   4 h       0.494495  -1.845482   1.881773    0.000692  -0.002583  -0.000677
+   5 h      -1.845482   0.494495   1.881773   -0.002583   0.000692  -0.000677
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.02   |       0.06   |
+                 |  CPU   |       0.01   |       0.05   |
                  ----------------------------------------
-                 |  WALL  |       0.02   |       0.06   |
+                 |  WALL  |       0.01   |       0.05   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0     -23.04372664  0.0D+00  0.04779  0.01518  0.00000  0.00000      0.7
+@    0     -23.04010942  0.0D+00  0.04725  0.01500  0.00000  0.00000      0.7
                                                                     
 
 
@@ -867,16 +888,16 @@ task scf optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.35341   -0.04779
-    2 Stretch                  2     3                       1.10096    0.00223
-    3 Stretch                  2     4                       1.10096    0.00223
-    4 Stretch                  2     5                       1.10096    0.00223
-    5 Bend                     1     2     3               113.31798   -0.00093
-    6 Bend                     1     2     4               113.31798   -0.00093
-    7 Bend                     1     2     5               113.31798   -0.00093
-    8 Bend                     3     2     4               105.36538    0.00106
-    9 Bend                     3     2     5               105.36538    0.00106
-   10 Bend                     4     2     5               105.36538    0.00106
+    1 Stretch                  1     2                       1.35341   -0.04725
+    2 Stretch                  2     3                       1.10096    0.00219
+    3 Stretch                  2     4                       1.10096    0.00219
+    4 Stretch                  2     5                       1.10096    0.00219
+    5 Bend                     1     2     3               113.31798   -0.00081
+    6 Bend                     1     2     4               113.31798   -0.00081
+    7 Bend                     1     2     5               113.31798   -0.00081
+    8 Bend                     3     2     4               105.36538    0.00092
+    9 Bend                     3     2     5               105.36538    0.00092
+   10 Bend                     4     2     5               105.36538    0.00092
 
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -900,29 +921,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.720
-    2  4.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.00000000   -0.00000000   -1.59986163     1.720
-     2    0.00000000    0.00000000    1.07205890     2.000
-     3    1.34124785    1.34124785    1.91067225     1.300
-     4    0.49093079   -1.83217863    1.91067225     1.300
-     5   -1.83217863    0.49093079    1.91067225     1.300
+     1   -0.00000000   -0.00000000   -1.59748769     1.720
+     2    0.00000000   -0.00000000    1.07314484     2.000
+     3    1.34205384    1.34205384    1.90951895     1.300
+     4    0.49122580   -1.83327964    1.90951895     1.300
+     5   -1.83327964    0.49122580    1.90951895     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -933,9 +941,22 @@ task scf optimize
     4 (     15,     0 )       0
     5 (     15,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     64.405 angstrom**2
- molecular volume  =     36.439 angstrom**3
+ molecular surface =     64.378 angstrom**2
+ molecular volume  =     36.421 angstrom**3
  G(cav/disp)       =      1.182 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  1.720
+    2  4.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -997,7 +1018,7 @@ task scf optimize
     16 e          17 a1      
 
 
- Starting SCF solution at       0.7s
+ Starting SCF solution at       0.8s
 
 
 
@@ -1011,41 +1032,53 @@ task scf optimize
 
      COSMO gas phase
 
+ #quartets = 2.892D+03 #integrals = 1.727D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3co_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120037
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -22.8993730048  2.28D-01  1.28D-01      0.7
-                 2      -22.9058318978  1.28D-01  6.00D-02      0.7
-                 3      -22.9070709523  9.35D-03  2.62D-03      0.8
-                 4      -22.9070879077  6.65D-05  2.70D-05      0.8
+                 1      -22.8993905997  2.28D-01  1.28D-01      0.8
+                 2      -22.9058525810  1.28D-01  5.59D-02      0.8
+                 3      -22.9070908278  9.30D-03  2.53D-03      0.8
+                 4      -22.9071076782  6.69D-05  2.70D-05      0.9
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -23.0411450220  1.64D-01  8.37D-02      0.8
-                 2      -23.0461561300  3.19D-02  1.78D-02      0.9
-                 3      -23.0464404888  6.35D-03  3.43D-03      1.0
-                 4      -23.0464596333  1.22D-03  6.42D-04      1.1
-                 5      -23.0464619720  2.37D-04  1.24D-04      1.1
-                 6      -23.0464623704  4.63D-05  2.54D-05      1.2
+                 1      -23.0371976447  1.64D-01  8.41D-02      0.9
+                 2      -23.0424265842  3.17D-02  1.77D-02      1.0
+                 3      -23.0426524989  6.24D-03  3.36D-03      1.0
+                 4      -23.0426608950  1.19D-03  6.21D-04      1.0
+                 5      -23.0426612033  2.28D-04  1.19D-04      1.1
+                 6      -23.0426612146  4.39D-05  2.40D-05      1.1
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =       -22.9070879077
-                 sol phase energy =       -23.0464623704
- (electrostatic) solvation energy =         0.1393744628 (   87.46 kcal/mol)
+                 gas phase energy =       -22.9071076782
+                 sol phase energy =       -23.0426612146
+ (electrostatic) solvation energy =         0.1355535364 (   85.06 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -23.046462370423
-      One-electron energy =    -84.363403603935
-      Two-electron energy =     37.834194032220
- Nuclear repulsion energy =     20.192618170831
-             COSMO energy =      3.290129030461
+         Total SCF energy =    -23.042661214619
+      One-electron energy =    -84.368559396046
+      Two-electron energy =     37.838488890426
+ Nuclear repulsion energy =     20.198911758062
+             COSMO energy =      3.288497532939
 
-        Time for solution =      0.5s
+        Time for solution =      0.4s
 
 
 
@@ -1067,190 +1100,187 @@ task scf optimize
              -----------------
 
               1      
-    1   -1.2073
-    2   -0.8656
-    3   -0.5582
-    4   -0.5582
-    5   -0.4789
-    6   -0.3396
-    7   -0.3396
-    8    0.1919
-    9    0.2174
-   10    0.2174
-   11    0.2862
-   12    0.3585
-   13    0.3585
-   14    0.3953
-   15    0.8114
-   16    0.8114
-   17    0.8491
+    1   -1.2074
+    2   -0.8650
+    3   -0.5578
+    4   -0.5578
+    5   -0.4788
+    6   -0.3395
+    7   -0.3395
+    8    0.1921
+    9    0.2173
+   10    0.2173
+   11    0.2869
+   12    0.3589
+   13    0.3589
+   14    0.3958
+   15    0.8121
+   16    0.8121
+   17    0.8500
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.207323D+00  Symmetry=a1
-              MO Center=  2.8D-19, -3.8D-19, -5.1D-01, r^2= 6.6D-01
+ Vector    1  Occ=2.000000D+00  E=-1.207367D+00  Symmetry=a1
+              MO Center=  1.5D-18, -2.6D-19, -5.1D-01, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.457094  1 O  s                  1     -0.396396  1 O  s          
-    12     -0.229144  2 C  s          
+     2      0.457284  1 O  s                  1     -0.396433  1 O  s          
+    12     -0.229105  2 C  s          
 
- Vector    2  Occ=2.000000D+00  E=-8.655905D-01  Symmetry=a1
-              MO Center=  3.2D-18, -8.3D-19,  6.0D-01, r^2= 1.4D+00
+ Vector    2  Occ=2.000000D+00  E=-8.649624D-01  Symmetry=a1
+              MO Center=  2.0D-17,  4.8D-18,  6.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.425194  2 C  s                  2      0.273977  1 O  s          
-    13     -0.197515  2 C  s                  1     -0.183748  1 O  s          
-    20     -0.150471  3 H  s                 22     -0.150471  4 H  s          
-    24     -0.150471  5 H  s          
+    12      0.425301  2 C  s                  2      0.273680  1 O  s          
+    13     -0.197530  2 C  s                  1     -0.183720  1 O  s          
+    20     -0.150406  3 H  s                 22     -0.150406  4 H  s          
+    24     -0.150406  5 H  s          
 
- Vector    3  Occ=2.000000D+00  E=-5.581924D-01  Symmetry=e
-              MO Center=  1.6D-01, -8.2D-02,  5.0D-01, r^2= 1.5D+00
+ Vector    3  Occ=2.000000D+00  E=-5.578174D-01  Symmetry=e
+              MO Center= -1.8D-01,  1.2D-02,  5.0D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.402420  2 C  py                22      0.227897  4 H  s          
-     4     -0.219798  1 O  py                18     -0.206325  2 C  py         
-    20     -0.202308  3 H  s                 23      0.172087  4 H  s          
-    21     -0.152764  3 H  s          
+    14      0.381232  2 C  px                24      0.248384  5 H  s          
+     3     -0.208751  1 O  px                17     -0.194830  2 C  px         
+    25      0.187647  5 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.581924D-01  Symmetry=e
-              MO Center= -1.6D-01,  8.2D-02,  5.0D-01, r^2= 1.5D+00
+ Vector    4  Occ=2.000000D+00  E=-5.578174D-01  Symmetry=e
+              MO Center=  1.8D-01, -1.2D-02,  5.0D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.402420  2 C  px                24      0.248379  5 H  s          
-     3     -0.219798  1 O  px                17     -0.206325  2 C  px         
-    25      0.187553  5 H  s          
+    15      0.381232  2 C  py                20     -0.227481  3 H  s          
+     4     -0.208751  1 O  py                22      0.202732  4 H  s          
+    18     -0.194830  2 C  py                21     -0.171856  3 H  s          
+    23      0.153159  4 H  s          
 
- Vector    5  Occ=2.000000D+00  E=-4.789439D-01  Symmetry=a1
-              MO Center= -1.6D-18,  3.2D-19, -5.1D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-4.788430D-01  Symmetry=a1
+              MO Center= -2.9D-19, -4.5D-18, -5.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.451067  1 O  pz                16      0.370076  2 C  pz         
-     8      0.355475  1 O  pz                 2     -0.207222  1 O  s          
+     5      0.451375  1 O  pz                16      0.370000  2 C  pz         
+     8      0.355568  1 O  pz                 2     -0.206990  1 O  s          
 
- Vector    6  Occ=2.000000D+00  E=-3.396329D-01  Symmetry=e
-              MO Center= -2.4D-04,  7.3D-02, -5.2D-01, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-3.394919D-01  Symmetry=e
+              MO Center= -1.9D-02,  7.1D-02, -5.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.497830  1 O  px                 6      0.435227  1 O  px         
-    21     -0.248715  3 H  s                 25      0.213988  5 H  s          
-     4      0.205258  1 O  py                 7      0.179446  1 O  py         
-     9      0.155637  1 O  px                20     -0.153111  3 H  s          
+     3      0.519292  1 O  px                 6      0.454265  1 O  px         
+    21     -0.233693  3 H  s                 25      0.232743  5 H  s          
+     9      0.163132  1 O  px                14      0.151684  2 C  px         
 
- Vector    7  Occ=2.000000D+00  E=-3.396329D-01  Symmetry=e
-              MO Center=  2.4D-04, -7.3D-02, -5.2D-01, r^2= 1.5D+00
+ Vector    7  Occ=2.000000D+00  E=-3.394919D-01  Symmetry=e
+              MO Center=  1.9D-02, -7.1D-02, -5.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.497830  1 O  py                 7      0.435227  1 O  py         
-    23      0.267142  4 H  s                  3     -0.205258  1 O  px         
-     6     -0.179446  1 O  px                22      0.164455  4 H  s          
-    25     -0.163645  5 H  s                 10      0.155637  1 O  py         
+     4      0.519292  1 O  py                 7      0.454265  1 O  py         
+    23      0.269297  4 H  s                 22      0.165968  4 H  s          
+    10      0.163132  1 O  py                15      0.151684  2 C  py         
 
- Vector    8  Occ=0.000000D+00  E= 1.918543D-01  Symmetry=a1
-              MO Center= -2.2D-17, -2.0D-17, -2.1D+00, r^2= 4.1D+00
+ Vector    8  Occ=0.000000D+00  E= 1.920767D-01  Symmetry=a1
+              MO Center= -4.3D-17, -8.7D-18, -2.1D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.418496  1 O  pz                13     -0.687383  2 C  s          
-     2      0.532211  1 O  s                 19      0.313234  2 C  pz         
+    11      1.418858  1 O  pz                13     -0.682973  2 C  s          
+     2      0.532911  1 O  s                 19      0.315089  2 C  pz         
+    21     -0.150564  3 H  s                 23     -0.150564  4 H  s          
+    25     -0.150564  5 H  s          
 
- Vector    9  Occ=0.000000D+00  E= 2.173971D-01  Symmetry=e
-              MO Center= -2.9D-02,  8.1D-02, -9.7D-01, r^2= 6.0D+00
+ Vector    9  Occ=0.000000D+00  E= 2.173107D-01  Symmetry=e
+              MO Center=  6.3D-02,  5.8D-02, -9.7D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.203254  1 O  px                17     -0.586431  2 C  px         
-     6     -0.326942  1 O  px                25     -0.317892  5 H  s          
-    21      0.304256  3 H  s                 10      0.273945  1 O  py         
-     3     -0.154395  1 O  px         
+    10      0.890503  1 O  py                 9      0.854968  1 O  px         
+    18     -0.433533  2 C  py                17     -0.416233  2 C  px         
+    21      0.357314  3 H  s                  7     -0.242050  1 O  py         
+     6     -0.232392  1 O  px                23     -0.184956  4 H  s          
+    25     -0.172357  5 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 2.173971D-01  Symmetry=e
-              MO Center=  2.9D-02, -8.1D-02, -9.7D-01, r^2= 6.0D+00
+ Vector   10  Occ=0.000000D+00  E= 2.173107D-01  Symmetry=e
+              MO Center= -6.3D-02, -5.8D-02, -9.7D-01, r^2= 6.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.203254  1 O  py                18     -0.586431  2 C  py         
-    23     -0.359198  4 H  s                  7     -0.326942  1 O  py         
-     9     -0.273945  1 O  px                21      0.191408  3 H  s          
-    25      0.167789  5 H  s                  4     -0.154395  1 O  py         
+     9      0.890503  1 O  px                10     -0.854968  1 O  py         
+    17     -0.433533  2 C  px                18      0.416233  2 C  py         
+    25     -0.313080  5 H  s                 23      0.305805  4 H  s          
+     6     -0.242050  1 O  px                 7      0.232392  1 O  py         
 
- Vector   11  Occ=0.000000D+00  E= 2.861781D-01  Symmetry=a1
-              MO Center= -4.5D-16, -2.0D-16,  8.7D-01, r^2= 3.7D+00
+ Vector   11  Occ=0.000000D+00  E= 2.868604D-01  Symmetry=a1
+              MO Center=  1.1D-16,  4.8D-16,  8.7D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      2.582215  2 C  s                 21     -1.536004  3 H  s          
-    23     -1.536004  4 H  s                 25     -1.536004  5 H  s          
-    19      1.246894  2 C  pz                 2      0.317192  1 O  s          
-    12     -0.259543  2 C  s                 11      0.235600  1 O  pz         
-    16     -0.202789  2 C  pz         
+    13      2.584204  2 C  s                 21     -1.535218  3 H  s          
+    23     -1.535218  4 H  s                 25     -1.535218  5 H  s          
+    19      1.240284  2 C  pz                 2      0.313008  1 O  s          
+    12     -0.259816  2 C  s                 11      0.233951  1 O  pz         
+    16     -0.202969  2 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 3.584727D-01  Symmetry=e
-              MO Center= -3.6D-02, -3.0D-01,  8.2D-01, r^2= 3.4D+00
+ Vector   12  Occ=0.000000D+00  E= 3.589001D-01  Symmetry=e
+              MO Center=  2.1D-01, -2.2D-01,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.950761  4 H  s                 18      1.406649  2 C  py         
-    25     -1.298757  5 H  s                 17     -0.681096  2 C  px         
-    21     -0.652004  3 H  s                  7     -0.354017  1 O  py         
-    15     -0.298144  2 C  py                10      0.254971  1 O  py         
-     6      0.171414  1 O  px         
+    23      1.926605  4 H  s                 18      1.563921  2 C  py         
+    21     -1.384947  3 H  s                 25     -0.541658  5 H  s          
+     7     -0.393147  1 O  py                15     -0.331478  2 C  py         
+    10      0.282849  1 O  py                 4     -0.162971  1 O  py         
 
- Vector   13  Occ=0.000000D+00  E= 3.584727D-01  Symmetry=e
-              MO Center=  3.6D-02,  3.0D-01,  8.2D-01, r^2= 3.4D+00
+ Vector   13  Occ=0.000000D+00  E= 3.589001D-01  Symmetry=e
+              MO Center= -2.1D-01,  2.2D-01,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.876110  3 H  s                 25     -1.502707  5 H  s          
-    17     -1.406649  2 C  px                18     -0.681096  2 C  py         
-    23     -0.373403  4 H  s                  6      0.354017  1 O  px         
-    14      0.298144  2 C  px                 9     -0.254971  1 O  px         
-     7      0.171414  1 O  py         
+    25      1.911925  5 H  s                 17      1.563921  2 C  px         
+    21     -1.425052  3 H  s                 23     -0.486873  4 H  s          
+     6     -0.393147  1 O  px                14     -0.331478  2 C  px         
+     9      0.282849  1 O  px                 3     -0.162971  1 O  px         
 
- Vector   14  Occ=0.000000D+00  E= 3.952749D-01  Symmetry=a1
-              MO Center= -3.8D-17,  1.7D-16,  3.9D-01, r^2= 3.4D+00
+ Vector   14  Occ=0.000000D+00  E= 3.957959D-01  Symmetry=a1
+              MO Center= -5.2D-16,  1.4D-16,  3.9D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.506362  2 C  s                 19     -1.153898  2 C  pz         
-     2     -1.083818  1 O  s                  8     -0.809448  1 O  pz         
-    11      0.548622  1 O  pz                21     -0.500714  3 H  s          
-    23     -0.500714  4 H  s                 25     -0.500714  5 H  s          
-     5     -0.284423  1 O  pz                12     -0.211503  2 C  s          
+    13      1.503436  2 C  s                 19     -1.157730  2 C  pz         
+     2     -1.085724  1 O  s                  8     -0.809195  1 O  pz         
+    11      0.548975  1 O  pz                21     -0.499465  3 H  s          
+    23     -0.499465  4 H  s                 25     -0.499465  5 H  s          
+     5     -0.283928  1 O  pz                12     -0.211882  2 C  s          
 
- Vector   15  Occ=0.000000D+00  E= 8.114338D-01  Symmetry=e
-              MO Center=  2.0D-01, -8.5D-02,  4.6D-01, r^2= 2.6D+00
+ Vector   15  Occ=0.000000D+00  E= 8.121082D-01  Symmetry=e
+              MO Center= -1.4D-01,  1.7D-01,  4.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.872765  2 C  px                14      0.811960  2 C  px         
-     9     -0.446083  1 O  px                24      0.441417  5 H  s          
-    25      0.409863  5 H  s                 18     -0.367607  2 C  py         
-    20     -0.246733  3 H  s                  6     -0.237292  1 O  px         
-    21     -0.229096  3 H  s                 22     -0.194684  4 H  s          
+    18      1.908050  2 C  py                15      0.826819  2 C  py         
+    10     -0.453096  1 O  py                22      0.431864  4 H  s          
+    23      0.402645  4 H  s                 20     -0.298148  3 H  s          
+    21     -0.277977  3 H  s                  7     -0.242447  1 O  py         
 
- Vector   16  Occ=0.000000D+00  E= 8.114338D-01  Symmetry=e
-              MO Center= -2.0D-01,  8.5D-02,  4.6D-01, r^2= 2.6D+00
+ Vector   16  Occ=0.000000D+00  E= 8.121082D-01  Symmetry=e
+              MO Center=  1.4D-01, -1.7D-01,  4.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.872765  2 C  py                15      0.811960  2 C  py         
-    10     -0.446083  1 O  py                22      0.397304  4 H  s          
-    17      0.367607  2 C  px                20     -0.367253  3 H  s          
-    23      0.368903  4 H  s                 21     -0.341001  3 H  s          
-     7     -0.237292  1 O  py                14      0.159380  2 C  px         
+    17      1.908050  2 C  px                14      0.826819  2 C  px         
+     9     -0.453096  1 O  px                24      0.421473  5 H  s          
+    25      0.392957  5 H  s                 20     -0.326537  3 H  s          
+    21     -0.304445  3 H  s                  6     -0.242447  1 O  px         
 
- Vector   17  Occ=0.000000D+00  E= 8.490700D-01  Symmetry=a1
-              MO Center=  5.5D-19,  2.3D-18,  2.7D-01, r^2= 1.4D+00
+ Vector   17  Occ=0.000000D+00  E= 8.499642D-01  Symmetry=a1
+              MO Center=  1.3D-17,  3.6D-17,  2.7D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.069796  2 C  pz                19      1.052117  2 C  pz         
-    13      0.490652  2 C  s                  5     -0.396784  1 O  pz         
-    12     -0.344189  2 C  s                 21     -0.287408  3 H  s          
-    23     -0.287408  4 H  s                 25     -0.287408  5 H  s          
-     2      0.280942  1 O  s                  8     -0.257291  1 O  pz         
+    16      1.070407  2 C  pz                19      1.049866  2 C  pz         
+    13      0.496795  2 C  s                  5     -0.396813  1 O  pz         
+    12     -0.342865  2 C  s                 21     -0.288632  3 H  s          
+    23     -0.288632  4 H  s                 25     -0.288632  5 H  s          
+     2      0.278133  1 O  s                  8     -0.259209  1 O  pz         
 
 
  center of mass
  --------------
- x =   0.00000000 y =  -0.00000000 z =  -0.22399832
+ x =   0.00000000 y =  -0.00000000 z =  -0.22246648
 
  moments of inertia (a.u.)
  ------------------
-          69.652028125959           0.000000000000          -0.000000000000
-           0.000000000000          69.652028125959          -0.000000000000
-          -0.000000000000          -0.000000000000          10.878135239207
+          69.573008553518           0.000000000000           0.000000000000
+           0.000000000000          69.573008553518           0.000000000000
+           0.000000000000           0.000000000000          10.891213174483
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -1270,20 +1300,23 @@ task scf optimize
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     13.000000
 
-     1   1 0 0     -0.000000      0.000000      0.000000
+     1   1 0 0      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000     -0.000000
-     1   0 0 1      2.187742      0.000000      0.421083
+     1   0 0 1      2.187672      0.000000      0.436210
 
-     2   2 0 0    -11.897879      0.000000      5.396837
-     2   1 1 0     -0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000      0.000000     -0.000000
-     2   0 2 0    -11.897879      0.000000      5.396837
+     2   2 0 0    -11.897871      0.000000      5.403326
+     2   1 1 0      0.000000      0.000000     -0.000000
+     2   1 0 1      0.000000      0.000000      0.000000
+     2   0 2 0    -11.897871      0.000000      5.403326
      2   0 1 1      0.000000      0.000000     -0.000000
-     2   0 0 2    -15.752469      0.000000     30.906590
+     2   0 0 2    -15.760395      0.000000     30.857149
+
+
+ Parallel integral file used       4 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-5.6D-03 hess= 2.9D-03 energy=    -23.046462 mode=accept  
- new step= 1.00                   predicted energy=    -23.046462
+     step= 1.00 grad=-5.5D-03 hess= 2.9D-03 energy=    -23.042661 mode=accept  
+ new step= 1.00                   predicted energy=    -23.042661
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -1305,11 +1338,11 @@ task scf optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000    -0.00000000    -0.00000000    -0.84661038
-    2 c                    6.0000     0.00000000     0.00000000     0.56730918
-    3 h                    1.0000     0.70975785     0.70975785     1.01108428
-    4 h                    1.0000     0.25978940    -0.96954725     1.01108428
-    5 h                    1.0000    -0.96954725     0.25978940     1.01108428
+    1 o                    8.0000    -0.00000000    -0.00000000    -0.84535414
+    2 c                    6.0000     0.00000000    -0.00000000     0.56788384
+    3 h                    1.0000     0.71018436     0.71018436     1.01047399
+    4 h                    1.0000     0.25994552    -0.97012988     1.01047399
+    5 h                    1.0000    -0.97012988     0.25994552     1.01047399
 
       Atomic Mass 
       ----------- 
@@ -1319,13 +1352,13 @@ task scf optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      33.5716686353
+ Effective nuclear repulsion energy (a.u.)      33.5830664557
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000    -0.0000000000    -0.6345229264
+     0.0000000000    -0.0000000000    -0.6124755771
 
       Symmetry information
       --------------------
@@ -1353,29 +1386,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.720
-    2  4.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.00000000   -0.00000000   -1.59986163     1.720
-     2    0.00000000    0.00000000    1.07205890     2.000
-     3    1.34124785    1.34124785    1.91067225     1.300
-     4    0.49093079   -1.83217863    1.91067225     1.300
-     5   -1.83217863    0.49093079    1.91067225     1.300
+     1   -0.00000000   -0.00000000   -1.59748769     1.720
+     2    0.00000000   -0.00000000    1.07314484     2.000
+     3    1.34205384    1.34205384    1.90951895     1.300
+     4    0.49122580   -1.83327964    1.90951895     1.300
+     5   -1.83327964    0.49122580    1.90951895     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -1386,9 +1406,22 @@ task scf optimize
     4 (     15,     0 )       0
     5 (     15,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     64.405 angstrom**2
- molecular volume  =     36.439 angstrom**3
+ molecular surface =     64.378 angstrom**2
+ molecular volume  =     36.421 angstrom**3
  G(cav/disp)       =      1.182 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  1.720
+    2  4.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -1429,7 +1462,7 @@ task scf optimize
 
   The SCF is already converged 
 
-         Total SCF energy =    -23.046462370423
+         Total SCF energy =    -23.042661214619
 
                               NWChem Gradients Module
                               -----------------------
@@ -1445,24 +1478,24 @@ task scf optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o      -0.000000  -0.000000  -1.599862   -0.000000  -0.000000   0.001071
-   2 c       0.000000   0.000000   1.072059    0.000000   0.000000  -0.014236
-   3 h       1.341248   1.341248   1.910672    0.000684   0.000684   0.004388
-   4 h       0.490931  -1.832179   1.910672    0.000250  -0.000934   0.004388
-   5 h      -1.832179   0.490931   1.910672   -0.000934   0.000250   0.004388
+   1 o      -0.000000  -0.000000  -1.597488    0.000000   0.000000   0.000311
+   2 c       0.000000  -0.000000   1.073145    0.000000   0.000000  -0.013463
+   3 h       1.342054   1.342054   1.909519    0.000701   0.000701   0.004384
+   4 h       0.491226  -1.833280   1.909519    0.000257  -0.000957   0.004384
+   5 h      -1.833280   0.491226   1.909519   -0.000957   0.000257   0.004384
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.02   |       0.06   |
+                 |  CPU   |       0.01   |       0.04   |
                  ----------------------------------------
-                 |  WALL  |       0.02   |       0.06   |
+                 |  WALL  |       0.01   |       0.04   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1     -23.04646237 -2.7D-03  0.00266  0.00207  0.02983  0.10042      1.3
+@    1     -23.04266121 -2.6D-03  0.00267  0.00205  0.02901  0.09807      1.3
                                                                     
 
 
@@ -1474,16 +1507,16 @@ task scf optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.41392   -0.00107
-    2 Stretch                  2     3                       1.09747    0.00266
-    3 Stretch                  2     4                       1.09747    0.00266
-    4 Stretch                  2     5                       1.09747    0.00266
-    5 Bend                     1     2     3               113.85106    0.00172
-    6 Bend                     1     2     4               113.85106    0.00172
-    7 Bend                     1     2     5               113.85106    0.00172
-    8 Bend                     3     2     4               104.75811   -0.00197
-    9 Bend                     3     2     5               104.75811   -0.00197
-   10 Bend                     4     2     5               104.75811   -0.00197
+    1 Stretch                  1     2                       1.41324   -0.00031
+    2 Stretch                  2     3                       1.09755    0.00267
+    3 Stretch                  2     4                       1.09755    0.00267
+    4 Stretch                  2     5                       1.09755    0.00267
+    5 Bend                     1     2     3               113.78175    0.00172
+    6 Bend                     1     2     4               113.78175    0.00172
+    7 Bend                     1     2     5               113.78175    0.00172
+    8 Bend                     3     2     4               104.83756   -0.00196
+    9 Bend                     3     2     5               104.83756   -0.00196
+   10 Bend                     4     2     5               104.83756   -0.00196
 
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -1507,29 +1540,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.720
-    2  4.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.58843290     1.720
-     2    0.00000000    0.00000000    1.09512707     2.000
-     3    1.34540730    1.34540730    1.89917328     1.300
-     4    0.49245325   -1.83786055    1.89917328     1.300
-     5   -1.83786055    0.49245325    1.89917328     1.300
+     1    0.00000000    0.00000000   -1.58461199     1.720
+     2   -0.00000000   -0.00000000    1.09569586     2.000
+     3    1.34616008    1.34616008    1.89771005     1.300
+     4    0.49272879   -1.83888886    1.89771005     1.300
+     5   -1.83888886    0.49272879    1.89771005     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -1540,9 +1560,22 @@ task scf optimize
     4 (     15,     0 )       0
     5 (     15,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     64.134 angstrom**2
- molecular volume  =     36.289 angstrom**3
- G(cav/disp)       =      1.181 kcal/mol
+ molecular surface =     64.089 angstrom**2
+ molecular volume  =     36.260 angstrom**3
+ G(cav/disp)       =      1.180 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  1.720
+    2  4.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -1604,919 +1637,7 @@ task scf optimize
     16 e          17 a1      
 
 
- Starting SCF solution at       1.3s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-04
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-07
- ----------------------------------------------
-
-     COSMO gas phase
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1      -22.9006550783  1.89D-01  1.07D-01      1.3
-                 2      -22.9059277595  1.10D-01  4.99D-02      1.3
-                 3      -22.9068106051  6.62D-03  2.52D-03      1.4
-                 4      -22.9068200914  1.70D-05  6.26D-06      1.4
-     COSMO solvation phase
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1      -23.0414495417  1.64D-01  8.59D-02      1.5
-                 2      -23.0465114684  3.16D-02  1.80D-02      1.5
-                 3      -23.0467927310  6.24D-03  3.42D-03      1.6
-                 4      -23.0468115034  1.19D-03  6.36D-04      1.7
-                 5      -23.0468137663  2.29D-04  1.22D-04      1.8
-                 6      -23.0468141527  4.42D-05  2.47D-05      1.8
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =       -22.9068200914
-                 sol phase energy =       -23.0468141527
- (electrostatic) solvation energy =         0.1399940613 (   87.85 kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =    -23.046814152726
-      One-electron energy =    -84.376640014789
-      Two-electron energy =     37.843567574112
- Nuclear repulsion energy =     20.193827858002
-             COSMO energy =      3.292430429949
-
-        Time for solution =      0.5s
-
-
-
-       Symmetry analysis of molecular orbitals - final
-       -----------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 e       
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 e           4 e           5 a1      
-     6 e           7 e           8 a1          9 e          10 e       
-    11 a1         12 e          13 e          14 a1         15 e       
-    16 e          17 a1      
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1   -1.2045
-    2   -0.8658
-    3   -0.5603
-    4   -0.5603
-    5   -0.4751
-    6   -0.3394
-    7   -0.3394
-    8    0.1916
-    9    0.2178
-   10    0.2178
-   11    0.2869
-   12    0.3587
-   13    0.3587
-   14    0.3960
-   15    0.8084
-   16    0.8084
-   17    0.8449
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.204476D+00  Symmetry=a1
-              MO Center= -5.6D-18, -5.5D-18, -5.0D-01, r^2= 6.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.457901  1 O  s                  1     -0.395949  1 O  s          
-    12     -0.228905  2 C  s          
-
- Vector    2  Occ=2.000000D+00  E=-8.657686D-01  Symmetry=a1
-              MO Center= -1.3D-17, -1.1D-17,  5.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.426610  2 C  s                  2      0.276907  1 O  s          
-    13     -0.194790  2 C  s                  1     -0.185506  1 O  s          
-    20     -0.150633  3 H  s                 22     -0.150633  4 H  s          
-    24     -0.150633  5 H  s          
-
- Vector    3  Occ=2.000000D+00  E=-5.602727D-01  Symmetry=e
-              MO Center= -4.5D-02,  1.8D-01,  5.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.394590  2 C  px                20     -0.219425  3 H  s          
-    24      0.217347  5 H  s                  3     -0.209099  1 O  px         
-    17     -0.200698  2 C  px                21     -0.163903  3 H  s          
-    25      0.162350  5 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-5.602727D-01  Symmetry=e
-              MO Center=  4.5D-02, -1.8D-01,  5.1D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.394590  2 C  py                22      0.252171  4 H  s          
-     4     -0.209099  1 O  py                18     -0.200698  2 C  py         
-    23      0.188362  4 H  s          
-
- Vector    5  Occ=2.000000D+00  E=-4.750739D-01  Symmetry=a1
-              MO Center= -1.5D-18, -2.1D-19, -5.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.450784  1 O  pz                16      0.370212  2 C  pz         
-     8      0.357023  1 O  pz                 2     -0.204219  1 O  s          
-
- Vector    6  Occ=2.000000D+00  E=-3.394444D-01  Symmetry=e
-              MO Center=  2.0D-02, -6.7D-02, -5.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.523956  1 O  py                 7      0.457452  1 O  py         
-    23      0.264448  4 H  s                 10      0.165357  1 O  py         
-    22      0.162852  4 H  s                 15      0.150363  2 C  py         
-
- Vector    7  Occ=2.000000D+00  E=-3.394444D-01  Symmetry=e
-              MO Center= -2.0D-02,  6.7D-02, -5.3D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.523956  1 O  px                 6      0.457452  1 O  px         
-    25      0.230669  5 H  s                 21     -0.227368  3 H  s          
-     9      0.165357  1 O  px                14      0.150363  2 C  px         
-
- Vector    8  Occ=0.000000D+00  E= 1.916205D-01  Symmetry=a1
-              MO Center= -2.4D-19,  5.3D-19, -2.1D+00, r^2= 4.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.420353  1 O  pz                13     -0.657459  2 C  s          
-     2      0.530520  1 O  s                 19      0.322728  2 C  pz         
-    21     -0.161935  3 H  s                 23     -0.161935  4 H  s          
-    25     -0.161935  5 H  s          
-
- Vector    9  Occ=0.000000D+00  E= 2.178259D-01  Symmetry=e
-              MO Center= -4.4D-02, -7.5D-02, -9.6D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.973670  1 O  py                 9     -0.755632  1 O  px         
-    18     -0.473882  2 C  py                17      0.367763  2 C  px         
-    23     -0.330830  4 H  s                 25      0.285933  5 H  s          
-     7     -0.267662  1 O  py                 6      0.207724  1 O  px         
-
- Vector   10  Occ=0.000000D+00  E= 2.178259D-01  Symmetry=e
-              MO Center=  4.4D-02,  7.5D-02, -9.6D-01, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.973670  1 O  px                10      0.755632  1 O  py         
-    17     -0.473882  2 C  px                18     -0.367763  2 C  py         
-    21      0.356088  3 H  s                  6     -0.267662  1 O  px         
-    25     -0.216926  5 H  s                  7     -0.207724  1 O  py         
-
- Vector   11  Occ=0.000000D+00  E= 2.869026D-01  Symmetry=a1
-              MO Center= -9.3D-16, -1.2D-15,  8.7D-01, r^2= 3.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      2.577247  2 C  s                 21     -1.522585  3 H  s          
-    23     -1.522585  4 H  s                 25     -1.522585  5 H  s          
-    19      1.218141  2 C  pz                 2      0.310026  1 O  s          
-    12     -0.258680  2 C  s                 11      0.211383  1 O  pz         
-    16     -0.202633  2 C  pz         
-
- Vector   12  Occ=0.000000D+00  E= 3.586670D-01  Symmetry=e
-              MO Center= -2.8D-01, -1.3D-01,  8.2D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.886375  5 H  s                 23     -1.545047  4 H  s          
-    17      1.294287  2 C  px                18     -0.913849  2 C  py         
-    21     -0.341328  3 H  s                  6     -0.318157  1 O  px         
-    14     -0.267404  2 C  px                 9      0.235410  1 O  px         
-     7      0.224639  1 O  py                15      0.188804  2 C  py         
-
- Vector   13  Occ=0.000000D+00  E= 3.586670D-01  Symmetry=e
-              MO Center=  2.8D-01,  1.3D-01,  8.2D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.981133  3 H  s                 18     -1.294287  2 C  py         
-    23     -1.286165  4 H  s                 17     -0.913849  2 C  px         
-    25     -0.694968  5 H  s                  7      0.318157  1 O  py         
-    15      0.267404  2 C  py                10     -0.235410  1 O  py         
-     6      0.224639  1 O  px                14      0.188804  2 C  px         
-
- Vector   14  Occ=0.000000D+00  E= 3.959577D-01  Symmetry=a1
-              MO Center= -8.3D-16, -2.0D-16,  4.1D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.563188  2 C  s                 19     -1.127560  2 C  pz         
-     2     -1.066677  1 O  s                  8     -0.809701  1 O  pz         
-    11      0.558116  1 O  pz                21     -0.546211  3 H  s          
-    23     -0.546211  4 H  s                 25     -0.546211  5 H  s          
-     5     -0.287701  1 O  pz                12     -0.222291  2 C  s          
-
- Vector   15  Occ=0.000000D+00  E= 8.084177D-01  Symmetry=e
-              MO Center=  2.2D-01,  2.2D-02,  4.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.730917  2 C  px                18     -0.817799  2 C  py         
-    14      0.745676  2 C  px                24      0.434852  5 H  s          
-    25      0.411684  5 H  s                  9     -0.406956  1 O  px         
-    15     -0.352306  2 C  py                22     -0.285790  4 H  s          
-    23     -0.270564  4 H  s                  6     -0.218987  1 O  px         
-
- Vector   16  Occ=0.000000D+00  E= 8.084177D-01  Symmetry=e
-              MO Center= -2.2D-01, -2.2D-02,  4.7D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.730917  2 C  py                17      0.817799  2 C  px         
-    15      0.745676  2 C  py                20     -0.416063  3 H  s          
-    10     -0.406956  1 O  py                21     -0.393897  3 H  s          
-    14      0.352306  2 C  px                22      0.337122  4 H  s          
-    23      0.319162  4 H  s                  7     -0.218987  1 O  py         
-
- Vector   17  Occ=0.000000D+00  E= 8.448534D-01  Symmetry=a1
-              MO Center= -1.7D-17, -4.7D-17,  3.0D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.070346  2 C  pz                19      1.042920  2 C  pz         
-    13      0.491413  2 C  s                  5     -0.391803  1 O  pz         
-    12     -0.328698  2 C  s                  2      0.281512  1 O  s          
-    21     -0.282088  3 H  s                 23     -0.282088  4 H  s          
-    25     -0.282088  5 H  s                  8     -0.249932  1 O  pz         
-
-
- center of mass
- --------------
- x =   0.00000000 y =  -0.00000000 z =  -0.21030152
-
- moments of inertia (a.u.)
- ------------------
-          69.754963864750          -0.000000000000           0.000000000000
-          -0.000000000000          69.754963864750           0.000000000000
-           0.000000000000           0.000000000000          10.945710019555
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 O    6     7.13   0.83  1.06  2.68  2.23  0.33
-    2 C    4     4.09   0.89  0.33  1.98  0.89
-    3 H    1     0.93   0.56  0.37
-    4 H    1     0.93   0.56  0.37
-    5 H    1     0.93   0.56  0.37
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     13.000000
-
-     1   1 0 0     -0.000000      0.000000     -0.000000
-     1   0 1 0      0.000000      0.000000     -0.000000
-     1   0 0 1      2.201479      0.000000      0.547431
-
-     2   2 0 0    -11.867886      0.000000      5.430362
-     2   1 1 0     -0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000      0.000000     -0.000000
-     2   0 2 0    -11.867886      0.000000      5.430362
-     2   0 1 1      0.000000      0.000000     -0.000000
-     2   0 0 2    -15.728244      0.000000     30.756505
-
- Line search: 
-     step= 1.00 grad=-4.5D-04 hess= 9.5D-05 energy=    -23.046814 mode=downhill
- new step= 2.35                   predicted energy=    -23.046987
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-
-          --------
-          Step   2
-          --------
-
-
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000     0.00000000     0.00000000    -0.83220957
-    2 c                    6.0000     0.00000000     0.00000000     0.59615688
-    3 h                    1.0000     0.71466257     0.71466257     0.99666811
-    4 h                    1.0000     0.26158465    -0.97624722     0.99666811
-    5 h                    1.0000    -0.97624722     0.26158465     0.99666811
-
-      Atomic Mass 
-      ----------- 
-
-      o                 15.994910
-      c                 12.000000
-      h                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)      33.5293407580
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -0.1714565398
-
-      Symmetry information
-      --------------------
-
- Group name             C3v       
- Group number             17
- Group order               6
- No. of unique centers     3
-
-      Symmetry unique atoms
-
-     1    2    3
-
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
- surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.720
-    2  4.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.57264805     1.720
-     2    0.00000000    0.00000000    1.12657315     2.000
-     3    1.35051642    1.35051642    1.88342963     1.300
-     4    0.49432332   -1.84483974    1.88342963     1.300
-     5   -1.84483974    0.49432332    1.88342963     1.300
- number of segments per atom =         32
- number of   points per atom =         32
- atom (   nspa,  nppa )
- ----------------------
-    1 (     24,     0 )       0
-    2 (     25,     0 )       0
-    3 (     15,     0 )       0
-    4 (     14,     0 )       0
-    5 (     14,     0 )       0
- number of -cosmo- surface points =       92
- molecular surface =     63.744 angstrom**2
- molecular volume  =     36.071 angstrom**3
- G(cav/disp)       =      1.179 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-
-  ao basis        = "ao basis"
-  functions       =    25
-  atoms           =     5
-  closed shells   =     7
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./h3co_dat.movecs
-  output vectors  = ./h3co_dat.movecs
-  use symmetry    = T
-  symmetry adapt  = T
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- h                           6-31g*                  2        2   2s
- c                     Stuttgart RLC ECP             4        8   2s2p
- o                     Stuttgart RLC ECP             5       11   2s3p
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         11
-        a2          0
-        e          14
-
-
- Forming initial guess at       1.9s
-
-
- Loading old vectors from job with title :
-
-
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 e       
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 e           4 e           5 a1      
-     6 e           7 e           8 a1          9 e          10 e       
-    11 a1         12 e          13 e          14 a1         15 e       
-    16 e          17 a1      
-
-
- Starting SCF solution at       1.9s
-
-
-
- ----------------------------------------------
-         Quadratically convergent ROHF
-
- Convergence threshold     :          1.000E-04
- Maximum no. of iterations :           30
- Final Fock-matrix accuracy:          1.000E-07
- ----------------------------------------------
-
-     COSMO gas phase
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1      -22.8997924289  1.89D-01  1.11D-01      1.9
-                 2      -22.9050299134  1.13D-01  4.64D-02      1.9
-                 3      -22.9059569978  6.67D-03  2.29D-03      1.9
-                 4      -22.9059669937  1.80D-05  5.73D-06      2.0
-     COSMO solvation phase
-
-              iter       energy          gnorm     gmax       time
-             ----- ------------------- --------- --------- --------
-                 1      -23.0413572725  1.65D-01  8.89D-02      2.0
-                 2      -23.0464892922  3.14D-02  1.83D-02      2.1
-                 3      -23.0467664779  6.10D-03  3.41D-03      2.2
-                 4      -23.0467847079  1.15D-03  6.24D-04      2.2
-                 5      -23.0467869557  2.19D-04  1.19D-04      2.3
-                 6      -23.0467873206  4.19D-05  2.38D-05      2.4
- 
-                  COSMO solvation results
-                  -----------------------
- 
-                 gas phase energy =       -22.9059669937
-                 sol phase energy =       -23.0467873206
- (electrostatic) solvation energy =         0.1408203270 (   88.37 kcal/mol)
-
-
-       Final RHF  results 
-       ------------------ 
-
-         Total SCF energy =    -23.046787320627
-      One-electron energy =    -84.397867356315
-      Two-electron energy =     37.857700972468
- Nuclear repulsion energy =     20.197861795641
-             COSMO energy =      3.295517267578
-
-        Time for solution =      0.5s
-
-
-
-       Symmetry analysis of molecular orbitals - final
-       -----------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 e       
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 e           4 e           5 a1      
-     6 e           7 e           8 a1          9 e          10 e       
-    11 a1         12 e          13 e          14 a1         15 e       
-    16 e          17 a1      
-
-             Final eigenvalues
-             -----------------
-
-              1      
-    1   -1.2008
-    2   -0.8660
-    3   -0.5632
-    4   -0.5632
-    5   -0.4698
-    6   -0.3391
-    7   -0.3391
-    8    0.1913
-    9    0.2184
-   10    0.2184
-   11    0.2876
-   12    0.3589
-   13    0.3589
-   14    0.3968
-   15    0.8042
-   16    0.8042
-   17    0.8394
-
-                       ROHF Final Molecular Orbital Analysis
-                       -------------------------------------
-
- Vector    1  Occ=2.000000D+00  E=-1.200805D+00  Symmetry=a1
-              MO Center= -1.2D-18, -7.9D-19, -4.9D-01, r^2= 6.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.458853  1 O  s                  1     -0.395308  1 O  s          
-    12     -0.228661  2 C  s          
-
- Vector    2  Occ=2.000000D+00  E=-8.660121D-01  Symmetry=a1
-              MO Center=  8.0D-18,  1.8D-17,  5.9D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.428449  2 C  s                  2      0.280829  1 O  s          
-    13     -0.191190  2 C  s                  1     -0.187948  1 O  s          
-    20     -0.150841  3 H  s                 22     -0.150841  4 H  s          
-    24     -0.150841  5 H  s          
-
- Vector    3  Occ=2.000000D+00  E=-5.631672D-01  Symmetry=e
-              MO Center= -1.4D-02,  1.9D-01,  5.4D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.386202  2 C  px                20     -0.232046  3 H  s          
-    24      0.208296  5 H  s                  3     -0.196598  1 O  px         
-    17     -0.194322  2 C  px                21     -0.170773  3 H  s          
-    25      0.153294  5 H  s          
-
- Vector    4  Occ=2.000000D+00  E=-5.631672D-01  Symmetry=e
-              MO Center=  1.4D-02, -1.9D-01,  5.4D-01, r^2= 1.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.386202  2 C  py                22      0.254232  4 H  s          
-     4     -0.196598  1 O  py                18     -0.194322  2 C  py         
-    23      0.187100  4 H  s          
-
- Vector    5  Occ=2.000000D+00  E=-4.698266D-01  Symmetry=a1
-              MO Center= -1.3D-18, -1.2D-18, -4.8D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.450415  1 O  pz                16      0.370337  2 C  pz         
-     8      0.359070  1 O  pz                 2     -0.200170  1 O  s          
-
- Vector    6  Occ=2.000000D+00  E=-3.391272D-01  Symmetry=e
-              MO Center=  6.7D-03,  6.5D-02, -5.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.490665  1 O  px                 6      0.427717  1 O  px         
-    21     -0.243088  3 H  s                  4      0.233492  1 O  py         
-     7      0.203537  1 O  py                25      0.196307  5 H  s          
-     9      0.156849  1 O  px         
-
- Vector    7  Occ=2.000000D+00  E=-3.391272D-01  Symmetry=e
-              MO Center= -6.7D-03, -6.5D-02, -5.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.490665  1 O  py                 7      0.427717  1 O  py         
-    23      0.253685  4 H  s                  3     -0.233492  1 O  px         
-     6     -0.203537  1 O  px                25     -0.167356  5 H  s          
-    10      0.156849  1 O  py                22      0.156288  4 H  s          
-
- Vector    8  Occ=0.000000D+00  E= 1.912672D-01  Symmetry=a1
-              MO Center= -5.7D-17, -5.8D-17, -2.1D+00, r^2= 4.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.422337  1 O  pz                13     -0.617308  2 C  s          
-     2      0.527882  1 O  s                 19      0.334247  2 C  pz         
-    21     -0.180229  3 H  s                 23     -0.180229  4 H  s          
-    25     -0.180229  5 H  s          
-
- Vector    9  Occ=0.000000D+00  E= 2.184016D-01  Symmetry=e
-              MO Center= -2.0D-03, -8.8D-02, -9.5D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.131296  1 O  py                18     -0.548713  2 C  py         
-     9     -0.483891  1 O  px                23     -0.353613  4 H  s          
-     7     -0.316015  1 O  py                17      0.234702  2 C  px         
-    25      0.220707  5 H  s          
-
- Vector   10  Occ=0.000000D+00  E= 2.184016D-01  Symmetry=e
-              MO Center=  2.0D-03,  8.8D-02, -9.5D-01, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.131296  1 O  px                17     -0.548713  2 C  px         
-    10      0.483891  1 O  py                21      0.331584  3 H  s          
-     6     -0.316015  1 O  px                25     -0.280892  5 H  s          
-    18     -0.234702  2 C  py         
-
- Vector   11  Occ=0.000000D+00  E= 2.876455D-01  Symmetry=a1
-              MO Center= -5.5D-17, -2.0D-16,  8.7D-01, r^2= 3.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      2.567389  2 C  s                 21     -1.502235  3 H  s          
-    23     -1.502235  4 H  s                 25     -1.502235  5 H  s          
-    19      1.178459  2 C  pz                 2      0.300786  1 O  s          
-    12     -0.256875  2 C  s                 16     -0.202369  2 C  pz         
-    11      0.177897  1 O  pz         
-
- Vector   12  Occ=0.000000D+00  E= 3.588826D-01  Symmetry=e
-              MO Center= -2.9D-01, -1.2D-01,  8.2D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.934268  5 H  s                 23     -1.538780  4 H  s          
-    17      1.340658  2 C  px                18     -0.898934  2 C  py         
-    21     -0.395488  3 H  s                  6     -0.318798  1 O  px         
-    14     -0.267410  2 C  px                 9      0.244770  1 O  px         
-     7      0.213760  1 O  py                15      0.179303  2 C  py         
-
- Vector   13  Occ=0.000000D+00  E= 3.588826D-01  Symmetry=e
-              MO Center=  2.9D-01,  1.2D-01,  8.2D-01, r^2= 3.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.005165  3 H  s                 18     -1.340658  2 C  py         
-    23     -1.345085  4 H  s                 17     -0.898934  2 C  px         
-    25     -0.660080  5 H  s                  7      0.318798  1 O  py         
-    15      0.267410  2 C  py                10     -0.244770  1 O  py         
-     6      0.213760  1 O  px                14      0.179303  2 C  px         
-
- Vector   14  Occ=0.000000D+00  E= 3.967975D-01  Symmetry=a1
-              MO Center= -6.2D-17, -5.4D-16,  4.3D-01, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.641130  2 C  s                 19     -1.094610  2 C  pz         
-     2     -1.044145  1 O  s                  8     -0.809477  1 O  pz         
-    21     -0.607531  3 H  s                 23     -0.607531  4 H  s          
-    25     -0.607531  5 H  s                 11      0.570314  1 O  pz         
-     5     -0.291830  1 O  pz                12     -0.236753  2 C  s          
-
- Vector   15  Occ=0.000000D+00  E= 8.041627D-01  Symmetry=e
-              MO Center=  2.0D-01, -1.2D-01,  5.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.907446  2 C  px                14      0.815062  2 C  px         
-     9     -0.440696  1 O  px                24      0.436810  5 H  s          
-    25      0.423566  5 H  s                 20     -0.272294  3 H  s          
-    21     -0.264038  3 H  s                  6     -0.240726  1 O  px         
-    18     -0.230573  2 C  py                22     -0.164516  4 H  s          
-
- Vector   16  Occ=0.000000D+00  E= 8.041627D-01  Symmetry=e
-              MO Center= -2.0D-01,  1.2D-01,  5.0D-01, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.907446  2 C  py                15      0.815062  2 C  py         
-    10     -0.440696  1 O  py                22      0.409401  4 H  s          
-    23      0.396988  4 H  s                 20     -0.347175  3 H  s          
-    21     -0.336649  3 H  s                  7     -0.240726  1 O  py         
-    17      0.230573  2 C  px         
-
- Vector   17  Occ=0.000000D+00  E= 8.394390D-01  Symmetry=a1
-              MO Center= -3.7D-19, -2.1D-17,  3.4D-01, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.071348  2 C  pz                19      1.030944  2 C  pz         
-    13      0.490642  2 C  s                  5     -0.384997  1 O  pz         
-    12     -0.307560  2 C  s                  2      0.282668  1 O  s          
-    21     -0.274326  3 H  s                 23     -0.274326  4 H  s          
-    25     -0.274326  5 H  s                  8     -0.239659  1 O  pz         
-
-
- center of mass
- --------------
- x =   0.00000000 y =  -0.00000000 z =  -0.19153104
-
- moments of inertia (a.u.)
- ------------------
-          69.890777669262           0.000000000000           0.000000000000
-           0.000000000000          69.890777669262           0.000000000000
-           0.000000000000           0.000000000000          11.028999519024
-
-  Mulliken analysis of the total density
-  --------------------------------------
-
-    Atom       Charge   Shell Charges
- -----------   ------   -------------------------------------------------------
-    1 O    6     7.14   0.83  1.06  2.67  2.24  0.34
-    2 C    4     4.09   0.89  0.32  1.99  0.89
-    3 H    1     0.92   0.56  0.36
-    4 H    1     0.92   0.56  0.36
-    5 H    1     0.92   0.56  0.36
-
-       Multipole analysis of the density wrt the origin
-       ------------------------------------------------
-
-     L   x y z        total         open         nuclear
-     -   - - -        -----         ----         -------
-     0   0 0 0     -1.000000      0.000000     13.000000
-
-     1   1 0 0     -0.000000      0.000000      0.000000
-     1   0 1 0     -0.000000      0.000000      0.000000
-     1   0 0 1      2.218802      0.000000      0.720693
-
-     2   2 0 0    -11.828277      0.000000      5.471684
-     2   1 1 0     -0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000      0.000000      0.000000
-     2   0 2 0    -11.828277      0.000000      5.471684
-     2   0 1 1     -0.000000      0.000000      0.000000
-     2   0 0 2    -15.695833      0.000000     30.557921
-
-                              NWChem Gradients Module
-                              -----------------------
-
-
-
-  wavefunction    =   RHF     
-
-  Using symmetry
-
-
-                         RHF ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 o       0.000000   0.000000  -1.572648   -0.000000  -0.000000   0.000810
-   2 c       0.000000   0.000000   1.126573    0.000000   0.000000   0.008590
-   3 h       1.350516   1.350516   1.883430   -0.000607  -0.000607  -0.003134
-   4 h       0.494323  -1.844840   1.883430   -0.000222   0.000829  -0.003134
-   5 h      -1.844840   0.494323   1.883430    0.000829  -0.000222  -0.003134
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.02   |       0.06   |
-                 ----------------------------------------
-                 |  WALL  |       0.02   |       0.06   |
-                 ----------------------------------------
-  no constraints, skipping    0.0000000000000000     
-
-  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-  ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2     -23.04678732 -3.2D-04  0.00195  0.00152  0.02072  0.05441      2.5
-                                                                    
-
-
-
-                                Z-matrix (autoz)
-                                -------- 
-
- Units are Angstrom for bonds and degrees for angles
-
-      Type          Name      I     J     K     L     M      Value     Gradient
-      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.42837   -0.00081
-    2 Stretch                  2     3                       1.08715   -0.00195
-    3 Stretch                  2     4                       1.08715   -0.00195
-    4 Stretch                  2     5                       1.08715   -0.00195
-    5 Bend                     1     2     3               111.61727   -0.00131
-    6 Bend                     1     2     4               111.61727   -0.00131
-    7 Bend                     1     2     5               111.61727   -0.00131
-    8 Bend                     3     2     4               107.24251    0.00141
-    9 Bend                     3     2     5               107.24251    0.00141
-   10 Bend                     4     2     5               107.24251    0.00141
-
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-
- solvent parameters
- solvname_short: h2o     
- solvname_long:  water                              
- dielec:       78.4000
- dielecinf:     1.7769
-
-          ---------------
-          -cosmo- solvent
-          ---------------
- Cosmo: York-Karplus, doi: 10.1021/jp992097l
- dielectric constant -eps-     =  78.40
- screen = (eps-1)/(eps    )    =   0.98724
- surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.720
-    2  4.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
-
- solvent accessible surface
- --------------------------
-
- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000   -0.00000000   -1.58585073     1.720
-     2    0.00000000    0.00000000    1.10449753     2.000
-     3    1.34690615    1.34690615    1.89518907     1.300
-     4    0.49300187   -1.83990802    1.89518907     1.300
-     5   -1.83990802    0.49300187    1.89518907     1.300
- number of segments per atom =         32
- number of   points per atom =         32
- atom (   nspa,  nppa )
- ----------------------
-    1 (     24,     0 )       0
-    2 (     25,     0 )       0
-    3 (     15,     0 )       0
-    4 (     15,     0 )       0
-    5 (     15,     0 )       0
- number of -cosmo- surface points =       94
- molecular surface =     64.045 angstrom**2
- molecular volume  =     36.240 angstrom**3
- G(cav/disp)       =      1.180 kcal/mol
- ...... end of -cosmo- initialization ......
-
-
-                                 NWChem SCF Module
-                                 -----------------
-
-
-
-  ao basis        = "ao basis"
-  functions       =    25
-  atoms           =     5
-  closed shells   =     7
-  open shells     =     0
-  charge          =  -1.00
-  wavefunction    = RHF 
-  input vectors   = ./h3co_dat.movecs
-  output vectors  = ./h3co_dat.movecs
-  use symmetry    = T
-  symmetry adapt  = T
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- h                           6-31g*                  2        2   2s
- c                     Stuttgart RLC ECP             4        8   2s2p
- o                     Stuttgart RLC ECP             5       11   2s3p
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1         11
-        a2          0
-        e          14
-
-
- Forming initial guess at       2.5s
-
-
- Loading old vectors from job with title :
-
-
-
-
-      Symmetry analysis of molecular orbitals - initial
-      -------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 e       
-
-  Orbital symmetries:
-
-     1 a1          2 a1          3 e           4 e           5 a1      
-     6 e           7 e           8 a1          9 e          10 e       
-    11 a1         12 e          13 e          14 a1         15 e       
-    16 e          17 a1      
-
-
- Starting SCF solution at       2.5s
+ Starting SCF solution at       1.3s
 
 
 
@@ -2530,41 +1651,53 @@ task scf optimize
 
      COSMO gas phase
 
+ #quartets = 2.892D+03 #integrals = 1.727D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3co_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120037
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -22.8996522653  2.00D-01  1.01D-01      2.5
-                 2      -22.9057157739  1.00D-01  4.38D-02      2.5
-                 3      -22.9066010183  7.75D-03  2.65D-03      2.5
-                 4      -22.9066128274  5.94D-05  1.98D-05      2.6
+                 1      -22.9006610131  1.89D-01  1.07D-01      1.4
+                 2      -22.9059513883  1.09D-01  4.85D-02      1.4
+                 3      -22.9068299929  6.57D-03  2.49D-03      1.4
+                 4      -22.9068393794  1.70D-05  6.22D-06      1.5
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -23.0414740553  1.65D-01  8.69D-02      2.6
-                 2      -23.0465654436  3.16D-02  1.82D-02      2.7
-                 3      -23.0468465060  6.21D-03  3.43D-03      2.8
-                 4      -23.0468652184  1.18D-03  6.38D-04      2.8
-                 5      -23.0468674660  2.27D-04  1.22D-04      2.9
-                 6      -23.0468678499  4.38D-05  2.46D-05      3.0
+                 1      -23.0374464450  1.65D-01  8.61D-02      1.5
+                 2      -23.0427242789  3.15D-02  1.79D-02      1.5
+                 3      -23.0429473470  6.13D-03  3.35D-03      1.6
+                 4      -23.0429554807  1.16D-03  6.14D-04      1.6
+                 5      -23.0429557743  2.19D-04  1.16D-04      1.6
+                 6      -23.0429557849  4.19D-05  2.33D-05      1.7
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =       -22.9066128274
-                 sol phase energy =       -23.0468678499
- (electrostatic) solvation energy =         0.1402550225 (   88.01 kcal/mol)
+                 gas phase energy =       -22.9068393794
+                 sol phase energy =       -23.0429557849
+ (electrostatic) solvation energy =         0.1361164055 (   85.41 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -23.046867849857
-      One-electron energy =    -84.363470546498
-      Two-electron energy =     37.838551120710
- Nuclear repulsion energy =     20.184693252722
-             COSMO energy =      3.293358323209
+         Total SCF energy =    -23.042955784871
+      One-electron energy =    -84.397160438596
+      Two-electron energy =     37.855108427738
+ Nuclear repulsion energy =     20.208345053221
+             COSMO energy =      3.290751172766
 
-        Time for solution =      0.5s
+        Time for solution =      0.4s
 
 
 
@@ -2586,190 +1719,192 @@ task scf optimize
              -----------------
 
               1      
-    1   -1.2029
-    2   -0.8660
-    3   -0.5610
-    4   -0.5610
-    5   -0.4733
-    6   -0.3395
-    7   -0.3395
-    8    0.1915
-    9    0.2180
-   10    0.2180
-   11    0.2871
-   12    0.3586
-   13    0.3586
-   14    0.3959
-   15    0.8071
-   16    0.8071
-   17    0.8424
+    1   -1.2049
+    2   -0.8650
+    3   -0.5600
+    4   -0.5600
+    5   -0.4752
+    6   -0.3392
+    7   -0.3392
+    8    0.1919
+    9    0.2177
+   10    0.2177
+   11    0.2876
+   12    0.3592
+   13    0.3592
+   14    0.3967
+   15    0.8092
+   16    0.8092
+   17    0.8465
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.202936D+00  Symmetry=a1
-              MO Center= -1.0D-18, -1.3D-20, -5.0D-01, r^2= 6.7D-01
+ Vector    1  Occ=2.000000D+00  E=-1.204925D+00  Symmetry=a1
+              MO Center=  2.0D-18, -4.3D-20, -5.0D-01, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.458501  1 O  s                  1     -0.395873  1 O  s          
-    12     -0.228519  2 C  s          
+     2      0.457839  1 O  s                  1     -0.395910  1 O  s          
+    12     -0.229111  2 C  s          
 
- Vector    2  Occ=2.000000D+00  E=-8.660199D-01  Symmetry=a1
-              MO Center= -6.6D-18, -2.6D-18,  5.9D-01, r^2= 1.4D+00
+ Vector    2  Occ=2.000000D+00  E=-8.649916D-01  Symmetry=a1
+              MO Center=  7.0D-18,  1.4D-17,  5.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.427266  2 C  s                  2      0.277802  1 O  s          
-    13     -0.193786  2 C  s                  1     -0.186102  1 O  s          
-    20     -0.150691  3 H  s                 22     -0.150691  4 H  s          
-    24     -0.150691  5 H  s          
+    12      0.426608  2 C  s                  2      0.276763  1 O  s          
+    13     -0.194818  2 C  s                  1     -0.185536  1 O  s          
+    20     -0.150570  3 H  s                 22     -0.150570  4 H  s          
+    24     -0.150570  5 H  s          
 
- Vector    3  Occ=2.000000D+00  E=-5.609788D-01  Symmetry=e
-              MO Center=  9.0D-02, -1.6D-01,  5.2D-01, r^2= 1.5D+00
+ Vector    3  Occ=2.000000D+00  E=-5.599601D-01  Symmetry=e
+              MO Center=  1.9D-01, -1.2D-02,  5.1D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.405988  2 C  py                22      0.251489  4 H  s          
-     4     -0.212237  1 O  py                18     -0.205878  2 C  py         
-    23      0.187118  4 H  s                 20     -0.151619  3 H  s          
+    15      0.382904  2 C  py                20     -0.229611  3 H  s          
+     4     -0.203814  1 O  py                22      0.204631  4 H  s          
+    18     -0.194141  2 C  py                21     -0.171558  3 H  s          
+    23      0.152894  4 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.609788D-01  Symmetry=e
-              MO Center= -9.0D-02,  1.6D-01,  5.2D-01, r^2= 1.5D+00
+ Vector    4  Occ=2.000000D+00  E=-5.599601D-01  Symmetry=e
+              MO Center= -1.9D-01,  1.2D-02,  5.1D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.405988  2 C  px                24      0.232734  5 H  s          
-     3     -0.212237  1 O  px                17     -0.205878  2 C  px         
-    20     -0.202857  3 H  s                 25      0.173164  5 H  s          
-    21     -0.150934  3 H  s          
+    14      0.382904  2 C  px                24      0.250710  5 H  s          
+     3     -0.203814  1 O  px                17     -0.194141  2 C  px         
+    25      0.187323  5 H  s          
 
- Vector    5  Occ=2.000000D+00  E=-4.732957D-01  Symmetry=a1
-              MO Center= -5.5D-18, -5.8D-18, -5.0D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-4.752284D-01  Symmetry=a1
+              MO Center= -1.2D-18, -4.1D-18, -5.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.450536  1 O  pz                16      0.370202  2 C  pz         
-     8      0.357664  1 O  pz                 2     -0.202921  1 O  s          
+     5      0.451213  1 O  pz                16      0.370172  2 C  pz         
+     8      0.357061  1 O  pz                 2     -0.204126  1 O  s          
 
- Vector    6  Occ=2.000000D+00  E=-3.394873D-01  Symmetry=e
-              MO Center= -3.4D-03,  6.8D-02, -5.4D-01, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-3.392035D-01  Symmetry=e
+              MO Center= -2.5D-02, -6.6D-02, -5.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.505416  1 O  px                 6      0.440911  1 O  px         
-    21     -0.239576  3 H  s                 25      0.211847  5 H  s          
-     4      0.194751  1 O  py                 7      0.169895  1 O  py         
-     9      0.160089  1 O  px         
+     4      0.454589  1 O  py                 7      0.397244  1 O  py         
+     3     -0.291759  1 O  px                 6     -0.254955  1 O  px         
+    23      0.252279  4 H  s                 25     -0.195835  5 H  s          
+    22      0.155517  4 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-3.394873D-01  Symmetry=e
-              MO Center=  3.4D-03, -6.8D-02, -5.4D-01, r^2= 1.5D+00
+ Vector    7  Occ=2.000000D+00  E=-3.392035D-01  Symmetry=e
+              MO Center=  2.5D-02,  6.6D-02, -5.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.505416  1 O  py                 7      0.440911  1 O  py         
-    23      0.260629  4 H  s                  3     -0.194751  1 O  px         
-     6     -0.169895  1 O  px                10      0.160089  1 O  py         
-    22      0.160549  4 H  s                 25     -0.154329  5 H  s          
+     3      0.454589  1 O  px                 6      0.397244  1 O  px         
+     4      0.291759  1 O  py                21     -0.258719  3 H  s          
+     7      0.254955  1 O  py                25      0.178241  5 H  s          
+    20     -0.159487  3 H  s          
 
- Vector    8  Occ=0.000000D+00  E= 1.914910D-01  Symmetry=a1
-              MO Center= -4.2D-18, -1.6D-17, -2.1D+00, r^2= 4.1D+00
+ Vector    8  Occ=0.000000D+00  E= 1.918769D-01  Symmetry=a1
+              MO Center=  2.6D-17, -1.4D-17, -2.1D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.420661  1 O  pz                13     -0.647165  2 C  s          
-     2      0.529954  1 O  s                 19      0.327045  2 C  pz         
-    21     -0.166686  3 H  s                 23     -0.166686  4 H  s          
-    25     -0.166686  5 H  s          
+    11      1.420916  1 O  pz                13     -0.652414  2 C  s          
+     2      0.531053  1 O  s                 19      0.323644  2 C  pz         
+    21     -0.164726  3 H  s                 23     -0.164726  4 H  s          
+    25     -0.164726  5 H  s          
 
- Vector    9  Occ=0.000000D+00  E= 2.180396D-01  Symmetry=e
-              MO Center=  2.4D-02,  8.4D-02, -9.6D-01, r^2= 5.9D+00
+ Vector    9  Occ=0.000000D+00  E= 2.176992D-01  Symmetry=e
+              MO Center=  8.7D-02,  3.9D-03, -9.6D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.061829  1 O  px                10      0.624417  1 O  py         
-    17     -0.516154  2 C  px                21      0.346998  3 H  s          
-    18     -0.303529  2 C  py                 6     -0.293556  1 O  px         
-    25     -0.251451  5 H  s                  7     -0.172628  1 O  py         
+    10      1.128148  1 O  py                18     -0.548529  2 C  py         
+     9      0.497621  1 O  px                21      0.332584  3 H  s          
+     7     -0.309949  1 O  py                23     -0.277998  4 H  s          
+    17     -0.241954  2 C  px         
 
- Vector   10  Occ=0.000000D+00  E= 2.180396D-01  Symmetry=e
-              MO Center= -2.4D-02, -8.4D-02, -9.6D-01, r^2= 5.9D+00
+ Vector   10  Occ=0.000000D+00  E= 2.176992D-01  Symmetry=e
+              MO Center= -8.7D-02, -3.9D-03, -9.6D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.061829  1 O  py                 9     -0.624417  1 O  px         
-    18     -0.516154  2 C  py                23     -0.345515  4 H  s          
-    17      0.303529  2 C  px                 7     -0.293556  1 O  py         
-    25      0.255504  5 H  s                  6      0.172628  1 O  px         
+     9      1.128148  1 O  px                17     -0.548529  2 C  px         
+    10     -0.497621  1 O  py                25     -0.352520  5 H  s          
+     6     -0.309949  1 O  px                18      0.241954  2 C  py         
+    23      0.223533  4 H  s          
 
- Vector   11  Occ=0.000000D+00  E= 2.871248D-01  Symmetry=a1
-              MO Center=  8.8D-16,  9.9D-16,  8.7D-01, r^2= 3.6D+00
+ Vector   11  Occ=0.000000D+00  E= 2.876108D-01  Symmetry=a1
+              MO Center= -1.8D-16, -5.0D-16,  8.7D-01, r^2= 3.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      2.574943  2 C  s                 21     -1.517069  3 H  s          
-    23     -1.517069  4 H  s                 25     -1.517069  5 H  s          
-    19      1.207071  2 C  pz                 2      0.307117  1 O  s          
-    12     -0.258215  2 C  s                 11      0.201967  1 O  pz         
-    16     -0.202595  2 C  pz         
+    13      2.579017  2 C  s                 21     -1.521859  3 H  s          
+    23     -1.521859  4 H  s                 25     -1.521859  5 H  s          
+    19      1.211949  2 C  pz                 2      0.306359  1 O  s          
+    12     -0.258915  2 C  s                 11      0.209820  1 O  pz         
+    16     -0.202784  2 C  pz         
 
- Vector   12  Occ=0.000000D+00  E= 3.586403D-01  Symmetry=e
-              MO Center= -3.1D-01, -2.7D-02,  8.2D-01, r^2= 3.4D+00
+ Vector   12  Occ=0.000000D+00  E= 3.591840D-01  Symmetry=e
+              MO Center= -2.8D-01, -1.4D-01,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.988877  5 H  s                 17      1.443335  2 C  px         
-    23     -1.297595  4 H  s                 21     -0.691282  3 H  s          
-    18     -0.672492  2 C  py                 6     -0.351047  1 O  px         
-    14     -0.295341  2 C  px                 9      0.262598  1 O  px         
-     7      0.163563  1 O  py         
+    25      1.877403  5 H  s                 23     -1.563977  4 H  s          
+    17      1.282415  2 C  px                18     -0.932947  2 C  py         
+     6     -0.315223  1 O  px                21     -0.313426  3 H  s          
+    14     -0.264934  2 C  px                 9      0.232836  1 O  px         
+     7      0.229323  1 O  py                15      0.192737  2 C  py         
 
- Vector   13  Occ=0.000000D+00  E= 3.586403D-01  Symmetry=e
-              MO Center=  3.1D-01,  2.7D-02,  8.2D-01, r^2= 3.4D+00
+ Vector   13  Occ=0.000000D+00  E= 3.591840D-01  Symmetry=e
+              MO Center=  2.8D-01,  1.4D-01,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.897445  3 H  s                 23     -1.547390  4 H  s          
-    18     -1.443335  2 C  py                17     -0.672492  2 C  px         
-     7      0.351047  1 O  py                25     -0.350055  5 H  s          
-    15      0.295341  2 C  py                10     -0.262598  1 O  py         
-     6      0.163563  1 O  px         
+    21      1.986881  3 H  s                 18     -1.282415  2 C  py         
+    23     -1.264875  4 H  s                 17     -0.932947  2 C  px         
+    25     -0.722006  5 H  s                  7      0.315223  1 O  py         
+    15      0.264934  2 C  py                10     -0.232836  1 O  py         
+     6      0.229323  1 O  px                14      0.192737  2 C  px         
 
- Vector   14  Occ=0.000000D+00  E= 3.959196D-01  Symmetry=a1
-              MO Center=  1.0D-16,  1.5D-16,  4.1D-01, r^2= 3.5D+00
+ Vector   14  Occ=0.000000D+00  E= 3.966823D-01  Symmetry=a1
+              MO Center= -9.1D-16,  3.5D-16,  4.1D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.581688  2 C  s                 19     -1.115551  2 C  pz         
-     2     -1.057104  1 O  s                  8     -0.810061  1 O  pz         
-    11      0.562224  1 O  pz                21     -0.563253  3 H  s          
-    23     -0.563253  4 H  s                 25     -0.563253  5 H  s          
-     5     -0.289614  1 O  pz                12     -0.226811  2 C  s          
+    13      1.563138  2 C  s                 19     -1.133310  2 C  pz         
+     2     -1.071164  1 O  s                  8     -0.809143  1 O  pz         
+    11      0.557986  1 O  pz                21     -0.545243  3 H  s          
+    23     -0.545243  4 H  s                 25     -0.545243  5 H  s          
+     5     -0.286622  1 O  pz                12     -0.222331  2 C  s          
 
- Vector   15  Occ=0.000000D+00  E= 8.071066D-01  Symmetry=e
-              MO Center=  1.5D-01, -1.7D-01,  4.8D-01, r^2= 2.6D+00
+ Vector   15  Occ=0.000000D+00  E= 8.092036D-01  Symmetry=e
+              MO Center=  2.3D-01, -1.1D-02,  4.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.914608  2 C  px                14      0.823096  2 C  px         
-     9     -0.447783  1 O  px                24      0.423154  5 H  s          
-    25      0.402859  5 H  s                 20     -0.321877  3 H  s          
-    21     -0.306439  3 H  s                  6     -0.241678  1 O  px         
+    17      1.788683  2 C  px                14      0.770005  2 C  px         
+    18     -0.688478  2 C  py                24      0.439134  5 H  s          
+     9     -0.419362  1 O  px                25      0.417822  5 H  s          
+    15     -0.296381  2 C  py                22     -0.259888  4 H  s          
+    23     -0.247275  4 H  s                  6     -0.227236  1 O  px         
 
- Vector   16  Occ=0.000000D+00  E= 8.071066D-01  Symmetry=e
-              MO Center= -1.5D-01,  1.7D-01,  4.8D-01, r^2= 2.6D+00
+ Vector   16  Occ=0.000000D+00  E= 8.092036D-01  Symmetry=e
+              MO Center= -2.3D-01,  1.1D-02,  4.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.914608  2 C  py                15      0.823096  2 C  py         
-    10     -0.447783  1 O  py                22      0.430144  4 H  s          
-    23      0.409513  4 H  s                 20     -0.302781  3 H  s          
-    21     -0.288258  3 H  s                  7     -0.241678  1 O  py         
+    18      1.788683  2 C  py                15      0.770005  2 C  py         
+    17      0.688478  2 C  px                10     -0.419362  1 O  py         
+    20     -0.403580  3 H  s                 21     -0.383994  3 H  s          
+    22      0.357022  4 H  s                 23      0.339695  4 H  s          
+    14      0.296381  2 C  px                 7     -0.227236  1 O  py         
 
- Vector   17  Occ=0.000000D+00  E= 8.423526D-01  Symmetry=a1
-              MO Center=  7.8D-17,  3.1D-17,  3.1D-01, r^2= 1.4D+00
+ Vector   17  Occ=0.000000D+00  E= 8.465297D-01  Symmetry=a1
+              MO Center= -1.3D-17, -2.6D-17,  3.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.069958  2 C  pz                19      1.041530  2 C  pz         
-    13      0.486780  2 C  s                  5     -0.389458  1 O  pz         
-    12     -0.322382  2 C  s                  2      0.284623  1 O  s          
-    21     -0.278661  3 H  s                 23     -0.278661  4 H  s          
-    25     -0.278661  5 H  s                  8     -0.244150  1 O  pz         
+    16      1.071481  2 C  pz                19      1.039020  2 C  pz         
+    13      0.501408  2 C  s                  5     -0.392204  1 O  pz         
+    12     -0.327731  2 C  s                 21     -0.284438  3 H  s          
+    23     -0.284438  4 H  s                 25     -0.284438  5 H  s          
+     2      0.276381  1 O  s                  8     -0.254259  1 O  pz         
 
 
  center of mass
  --------------
- x =  -0.00000000 y =  -0.00000000 z =  -0.20573323
+ x =   0.00000000 y =   0.00000000 z =  -0.20825381
 
  moments of inertia (a.u.)
  ------------------
-          69.896644638366           0.000000000000           0.000000000000
-           0.000000000000          69.896644638366           0.000000000000
-           0.000000000000           0.000000000000          10.970111770723
+          69.591909857656           0.000000000000          -0.000000000000
+           0.000000000000          69.591909857656          -0.000000000000
+          -0.000000000000          -0.000000000000          10.957962020413
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -2778,9 +1913,9 @@ task scf optimize
  -----------   ------   -------------------------------------------------------
     1 O    6     7.13   0.83  1.06  2.68  2.23  0.33
     2 C    4     4.09   0.89  0.33  1.98  0.89
-    3 H    1     0.93   0.56  0.36
-    4 H    1     0.93   0.56  0.36
-    5 H    1     0.93   0.56  0.36
+    3 H    1     0.93   0.56  0.37
+    4 H    1     0.93   0.56  0.37
+    5 H    1     0.93   0.56  0.37
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -2789,20 +1924,23 @@ task scf optimize
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     13.000000
 
-     1   1 0 0     -0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000
-     1   0 0 1      2.209566      0.000000      0.588453
+     1   1 0 0      0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000      0.000000      0.000000
+     1   0 0 1      2.198899      0.000000      0.568242
 
-     2   2 0 0    -11.857366      0.000000      5.442469
+     2   2 0 0    -11.867389      0.000000      5.436441
      2   1 1 0      0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000      0.000000      0.000000
-     2   0 2 0    -11.857366      0.000000      5.442469
-     2   0 1 1      0.000000      0.000000      0.000000
-     2   0 0 2    -15.722544      0.000000     30.744419
+     2   1 0 1      0.000000      0.000000      0.000000
+     2   0 2 0    -11.867389      0.000000      5.436441
+     2   0 1 1     -0.000000      0.000000      0.000000
+     2   0 0 2    -15.733259      0.000000     30.672079
+
+
+ Parallel integral file used       4 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-3.0D-04 hess= 2.2D-04 energy=    -23.046868 mode=downhill
- new step= 0.68                   predicted energy=    -23.046890
+     step= 1.00 grad=-4.3D-04 hess= 1.4D-04 energy=    -23.042956 mode=downhill
+ new step= 1.55                   predicted energy=    -23.042999
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -2813,7 +1951,7 @@ task scf optimize
   no constraints, skipping    0.0000000000000000     
 
           --------
-          Step   3
+          Step   2
           --------
 
 
@@ -2824,11 +1962,11 @@ task scf optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000     0.00000000     0.00000000    -0.83699768
-    2 c                    6.0000    -0.00000000     0.00000000     0.58816097
-    3 h                    1.0000     0.71337364     0.71337364     1.00092946
-    4 h                    1.0000     0.26111287    -0.97448651     1.00092946
-    5 h                    1.0000    -0.97448651     0.26111287     1.00092946
+    1 o                    8.0000     0.00000000     0.00000000    -0.83470792
+    2 c                    6.0000    -0.00000000     0.00000000     0.58648674
+    3 h                    1.0000     0.71349228     0.71349228     1.00072428
+    4 h                    1.0000     0.26115630    -0.97464857     1.00072428
+    5 h                    1.0000    -0.97464857     0.26115630     1.00072428
 
       Atomic Mass 
       ----------- 
@@ -2838,13 +1976,13 @@ task scf optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      33.5273639656
+ Effective nuclear repulsion energy (a.u.)      33.5773083004
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -0.3103445652
+     0.0000000000     0.0000000000    -0.2958746131
 
       Symmetry information
       --------------------
@@ -2872,29 +2010,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.720
-    2  4.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.58169627     1.720
-     2   -0.00000000    0.00000000    1.11146307     2.000
-     3    1.34808071    1.34808071    1.89148241     1.300
-     4    0.49343179   -1.84151249    1.89148241     1.300
-     5   -1.84151249    0.49343179    1.89148241     1.300
+     1    0.00000000    0.00000000   -1.57736925     1.720
+     2   -0.00000000    0.00000000    1.10829923     2.000
+     3    1.34830490    1.34830490    1.89109468     1.300
+     4    0.49351384   -1.84181874    1.89109468     1.300
+     5   -1.84181874    0.49351384    1.89109468     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -2905,9 +2030,22 @@ task scf optimize
     4 (     15,     0 )       0
     5 (     15,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     63.949 angstrom**2
- molecular volume  =     36.186 angstrom**3
+ molecular surface =     63.919 angstrom**2
+ molecular volume  =     36.165 angstrom**3
  G(cav/disp)       =      1.180 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  1.720
+    2  4.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -2946,7 +2084,7 @@ task scf optimize
         e          14
 
 
- Forming initial guess at       3.1s
+ Forming initial guess at       1.8s
 
 
  Loading old vectors from job with title :
@@ -2969,7 +2107,7 @@ task scf optimize
     16 e          17 a1      
 
 
- Starting SCF solution at       3.1s
+ Starting SCF solution at       1.8s
 
 
 
@@ -2983,41 +2121,53 @@ task scf optimize
 
      COSMO gas phase
 
+ #quartets = 2.892D+03 #integrals = 1.727D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3co_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120037
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -22.9000242928  1.91D-01  1.06D-01      3.0
-                 2      -22.9055437381  1.06D-01  4.22D-02      3.0
-                 3      -22.9064297764  7.04D-03  2.39D-03      3.1
-                 4      -22.9064401964  1.85D-05  5.64D-06      3.1
+                 1      -22.9002324338  1.90D-01  1.06D-01      1.8
+                 2      -22.9056649849  1.07D-01  4.08D-02      1.8
+                 3      -22.9065476166  6.83D-03  2.35D-03      1.8
+                 4      -22.9065575946  1.80D-05  6.05D-06      1.9
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -23.0414700526  1.65D-01  8.76D-02      3.2
-                 2      -23.0465737906  3.15D-02  1.82D-02      3.2
-                 3      -23.0468535756  6.17D-03  3.43D-03      3.3
-                 4      -23.0468721493  1.17D-03  6.36D-04      3.4
-                 5      -23.0468743739  2.24D-04  1.21D-04      3.5
-                 6      -23.0468747530  4.31D-05  2.43D-05      3.5
+                 1      -23.0374494883  1.65D-01  8.72D-02      1.9
+                 2      -23.0427551256  3.14D-02  1.80D-02      1.9
+                 3      -23.0429766912  6.07D-03  3.34D-03      2.0
+                 4      -23.0429846904  1.14D-03  6.12D-04      2.0
+                 5      -23.0429849763  2.15D-04  1.15D-04      2.1
+                 6      -23.0429849865  4.09D-05  2.29D-05      2.1
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =       -22.9064401964
-                 sol phase energy =       -23.0468747530
- (electrostatic) solvation energy =         0.1404345566 (   88.12 kcal/mol)
+                 gas phase energy =       -22.9065575946
+                 sol phase energy =       -23.0429849865
+ (electrostatic) solvation energy =         0.1364273920 (   85.61 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -23.046874752954
-      One-electron energy =    -84.374149926533
-      Two-electron energy =     37.844516989325
- Nuclear repulsion energy =     20.188716569589
-             COSMO energy =      3.294041614665
+         Total SCF energy =    -23.042984986520
+      One-electron energy =    -84.413893737208
+      Two-electron energy =     37.864723222454
+ Nuclear repulsion energy =     20.214184708479
+             COSMO energy =      3.292000819755
 
-        Time for solution =      0.5s
+        Time for solution =      0.4s
 
 
 
@@ -3039,187 +2189,192 @@ task scf optimize
              -----------------
 
               1      
-    1   -1.2023
-    2   -0.8660
-    3   -0.5617
-    4   -0.5617
-    5   -0.4722
-    6   -0.3394
-    7   -0.3394
-    8    0.1914
-    9    0.2182
-   10    0.2182
-   11    0.2873
-   12    0.3587
-   13    0.3587
-   14    0.3962
-   15    0.8062
-   16    0.8062
-   17    0.8414
+    1   -1.2036
+    2   -0.8650
+    3   -0.5612
+    4   -0.5612
+    5   -0.4732
+    6   -0.3390
+    7   -0.3390
+    8    0.1918
+    9    0.2179
+   10    0.2179
+   11    0.2880
+   12    0.3593
+   13    0.3593
+   14    0.3972
+   15    0.8075
+   16    0.8075
+   17    0.8447
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.202252D+00  Symmetry=a1
-              MO Center= -6.3D-19,  5.4D-19, -5.0D-01, r^2= 6.7D-01
+ Vector    1  Occ=2.000000D+00  E=-1.203609D+00  Symmetry=a1
+              MO Center=  1.3D-18,  2.2D-18, -4.9D-01, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.458620  1 O  s                  1     -0.395697  1 O  s          
-    12     -0.228559  2 C  s          
+     2      0.458114  1 O  s                  1     -0.395608  1 O  s          
+    12     -0.229135  2 C  s          
 
- Vector    2  Occ=2.000000D+00  E=-8.660178D-01  Symmetry=a1
-              MO Center=  1.1D-18,  9.9D-18,  5.9D-01, r^2= 1.4D+00
+ Vector    2  Occ=2.000000D+00  E=-8.650074D-01  Symmetry=a1
+              MO Center=  2.4D-19,  2.2D-18,  5.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.427645  2 C  s                  2      0.278760  1 O  s          
-    13     -0.192959  2 C  s                  1     -0.186681  1 O  s          
-    20     -0.150740  3 H  s                 22     -0.150740  4 H  s          
-    24     -0.150740  5 H  s          
+    12      0.427314  2 C  s                  2      0.278470  1 O  s          
+    13     -0.193331  2 C  s                  1     -0.186564  1 O  s          
+    20     -0.150658  3 H  s                 22     -0.150658  4 H  s          
+    24     -0.150658  5 H  s          
 
- Vector    3  Occ=2.000000D+00  E=-5.616672D-01  Symmetry=e
-              MO Center= -9.0D-02,  1.7D-01,  5.3D-01, r^2= 1.5D+00
+ Vector    3  Occ=2.000000D+00  E=-5.611705D-01  Symmetry=e
+              MO Center= -1.7D-01,  8.2D-02,  5.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.406515  2 C  px                24      0.233350  5 H  s          
-     3     -0.210721  1 O  px                17     -0.205636  2 C  px         
-    20     -0.203393  3 H  s                 25      0.173024  5 H  s          
-    21     -0.150812  3 H  s          
+    14      0.404720  2 C  px                24      0.252009  5 H  s          
+     3     -0.212107  1 O  px                17     -0.204303  2 C  px         
+    25      0.187133  5 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.616672D-01  Symmetry=e
-              MO Center=  9.0D-02, -1.7D-01,  5.3D-01, r^2= 1.5D+00
+ Vector    4  Occ=2.000000D+00  E=-5.611705D-01  Symmetry=e
+              MO Center=  1.7D-01, -8.2D-02,  5.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.406515  2 C  py                22      0.252154  4 H  s          
-     4     -0.210721  1 O  py                18     -0.205636  2 C  py         
-    23      0.186967  4 H  s                 20     -0.152020  3 H  s          
+    15      0.404720  2 C  py                22      0.230509  4 H  s          
+     4     -0.212107  1 O  py                20     -0.205984  3 H  s          
+    18     -0.204303  2 C  py                23      0.171167  4 H  s          
+    21     -0.152956  3 H  s          
 
- Vector    5  Occ=2.000000D+00  E=-4.721998D-01  Symmetry=a1
-              MO Center= -4.9D-19,  1.7D-18, -4.9D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-4.732131D-01  Symmetry=a1
+              MO Center=  1.1D-18,  1.8D-18, -4.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.450498  1 O  pz                16      0.370248  2 C  pz         
-     8      0.358111  1 O  pz                 2     -0.202051  1 O  s          
+     5      0.451123  1 O  pz                16      0.370256  2 C  pz         
+     8      0.357881  1 O  pz                 2     -0.202532  1 O  s          
 
- Vector    6  Occ=2.000000D+00  E=-3.393768D-01  Symmetry=e
-              MO Center= -2.7D-02,  6.2D-02, -5.4D-01, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-3.390266D-01  Symmetry=e
+              MO Center= -6.0D-02,  3.4D-02, -5.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.532434  1 O  px                 6      0.464361  1 O  px         
-    25      0.234601  5 H  s                 21     -0.215931  3 H  s          
-     9      0.169136  1 O  px                14      0.151223  2 C  px         
+     3      0.536282  1 O  px                 6      0.468387  1 O  px         
+    25      0.260250  5 H  s                  9      0.170939  1 O  px         
+    24      0.160449  5 H  s                 21     -0.158770  3 H  s          
+    14      0.153478  2 C  px         
 
- Vector    7  Occ=2.000000D+00  E=-3.393768D-01  Symmetry=e
-              MO Center=  2.7D-02, -6.2D-02, -5.4D-01, r^2= 1.5D+00
+ Vector    7  Occ=2.000000D+00  E=-3.390266D-01  Symmetry=e
+              MO Center=  6.0D-02, -3.4D-02, -5.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.532434  1 O  py                 7      0.464361  1 O  py         
-    23      0.260114  4 H  s                 10      0.169136  1 O  py         
-    22      0.160237  4 H  s                 15      0.151223  2 C  py         
+     4      0.536282  1 O  py                 7      0.468387  1 O  py         
+    23      0.241921  4 H  s                 21     -0.208845  3 H  s          
+    10      0.170939  1 O  py                15      0.153478  2 C  py         
 
- Vector    8  Occ=0.000000D+00  E= 1.914225D-01  Symmetry=a1
-              MO Center=  4.0D-17,  3.8D-18, -2.1D+00, r^2= 4.1D+00
+ Vector    8  Occ=0.000000D+00  E= 1.917568D-01  Symmetry=a1
+              MO Center=  8.6D-17,  8.3D-17, -2.1D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.421224  1 O  pz                13     -0.637706  2 C  s          
-     2      0.529319  1 O  s                 19      0.329407  2 C  pz         
-    21     -0.171001  3 H  s                 23     -0.171001  4 H  s          
-    25     -0.171001  5 H  s          
+    11      1.421919  1 O  pz                13     -0.635544  2 C  s          
+     2      0.529921  1 O  s                 19      0.328021  2 C  pz         
+    21     -0.172435  3 H  s                 23     -0.172435  4 H  s          
+    25     -0.172435  5 H  s          
 
- Vector    9  Occ=0.000000D+00  E= 2.181542D-01  Symmetry=e
-              MO Center=  4.5D-02,  7.5D-02, -9.6D-01, r^2= 5.9D+00
+ Vector    9  Occ=0.000000D+00  E= 2.179141D-01  Symmetry=e
+              MO Center=  2.2D-02, -8.4D-02, -9.5D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.972878  1 O  px                10      0.754851  1 O  py         
-    17     -0.472637  2 C  px                18     -0.366716  2 C  py         
-    21      0.355332  3 H  s                  6     -0.269840  1 O  px         
-    25     -0.216499  5 H  s                  7     -0.209367  1 O  py         
+    10      1.188848  1 O  py                18     -0.577401  2 C  py         
+    23     -0.356110  4 H  s                  7     -0.328606  1 O  py         
+     9     -0.324062  1 O  px                25      0.179387  5 H  s          
+    21      0.176723  3 H  s                 17      0.157391  2 C  px         
+     4     -0.155656  1 O  py         
 
- Vector   10  Occ=0.000000D+00  E= 2.181542D-01  Symmetry=e
-              MO Center= -4.5D-02, -7.5D-02, -9.6D-01, r^2= 5.9D+00
+ Vector   10  Occ=0.000000D+00  E= 2.179141D-01  Symmetry=e
+              MO Center= -2.2D-02,  8.4D-02, -9.5D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.972878  1 O  py                 9     -0.754851  1 O  px         
-    18     -0.472637  2 C  py                17      0.366716  2 C  px         
-    23     -0.330146  4 H  s                 25      0.285306  5 H  s          
-     7     -0.269840  1 O  py                 6      0.209367  1 O  px         
+     9      1.188848  1 O  px                17     -0.577401  2 C  px         
+     6     -0.328606  1 O  px                10      0.324062  1 O  py         
+    21      0.309170  3 H  s                 25     -0.307631  5 H  s          
+    18     -0.157391  2 C  py                 3     -0.155656  1 O  px         
 
- Vector   11  Occ=0.000000D+00  E= 2.873050D-01  Symmetry=a1
-              MO Center= -8.0D-16, -7.5D-16,  8.7D-01, r^2= 3.6D+00
+ Vector   11  Occ=0.000000D+00  E= 2.879624D-01  Symmetry=a1
+              MO Center=  6.2D-16,  9.6D-16,  8.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      2.572741  2 C  s                 21     -1.512508  3 H  s          
-    23     -1.512508  4 H  s                 25     -1.512508  5 H  s          
-    19      1.198071  2 C  pz                 2      0.305090  1 O  s          
-    12     -0.257827  2 C  s                 16     -0.202530  2 C  pz         
-    11      0.194393  1 O  pz         
+    13      2.575264  2 C  s                 21     -1.513840  3 H  s          
+    23     -1.513840  4 H  s                 25     -1.513840  5 H  s          
+    19      1.195987  2 C  pz                 2      0.302797  1 O  s          
+    12     -0.258249  2 C  s                 16     -0.202655  2 C  pz         
+    11      0.196243  1 O  pz         
 
- Vector   12  Occ=0.000000D+00  E= 3.587207D-01  Symmetry=e
-              MO Center= -9.4D-02,  3.0D-01,  8.2D-01, r^2= 3.4D+00
+ Vector   12  Occ=0.000000D+00  E= 3.593264D-01  Symmetry=e
+              MO Center= -3.1D-01, -5.6D-02,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25     -1.777584  5 H  s                 21      1.732590  3 H  s          
-    17     -1.553495  2 C  px                18     -0.379510  2 C  py         
-     6      0.375187  1 O  px                14      0.315336  2 C  px         
-     9     -0.282968  1 O  px                 3      0.153257  1 O  px         
+    25      1.975965  5 H  s                 17      1.415568  2 C  px         
+    23     -1.372215  4 H  s                 18     -0.741773  2 C  py         
+    21     -0.603750  3 H  s                  6     -0.343516  1 O  px         
+    14     -0.288259  2 C  px                 9      0.257511  1 O  px         
+     7      0.180006  1 O  py                15      0.151051  2 C  py         
 
- Vector   13  Occ=0.000000D+00  E= 3.587207D-01  Symmetry=e
-              MO Center=  9.4D-02, -3.0D-01,  8.2D-01, r^2= 3.4D+00
+ Vector   13  Occ=0.000000D+00  E= 3.593264D-01  Symmetry=e
+              MO Center=  3.1D-01,  5.6D-02,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.026600  4 H  s                 18      1.553495  2 C  py         
-    21     -1.052266  3 H  s                 25     -0.974334  5 H  s          
-    17     -0.379510  2 C  px                 7     -0.375187  1 O  py         
-    15     -0.315336  2 C  py                10      0.282968  1 O  py         
-     4     -0.153257  1 O  py         
+    21      1.933072  3 H  s                 23     -1.489399  4 H  s          
+    18     -1.415568  2 C  py                17     -0.741773  2 C  px         
+    25     -0.443674  5 H  s                  7      0.343516  1 O  py         
+    15      0.288259  2 C  py                10     -0.257511  1 O  py         
+     6      0.180006  1 O  px                14      0.151051  2 C  px         
 
- Vector   14  Occ=0.000000D+00  E= 3.962014D-01  Symmetry=a1
-              MO Center=  3.5D-16, -1.3D-15,  4.2D-01, r^2= 3.5D+00
+ Vector   14  Occ=0.000000D+00  E= 3.971588D-01  Symmetry=a1
+              MO Center=  5.8D-16, -5.5D-16,  4.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.600453  2 C  s                 19     -1.108732  2 C  pz         
-     2     -1.052962  1 O  s                  8     -0.809905  1 O  pz         
-    21     -0.577292  3 H  s                 23     -0.577292  4 H  s          
-    25     -0.577292  5 H  s                 11      0.564828  1 O  pz         
-     5     -0.290330  1 O  pz                12     -0.229967  2 C  s          
+    13      1.596574  2 C  s                 19     -1.120501  2 C  pz         
+     2     -1.063254  1 O  s                  8     -0.808989  1 O  pz         
+    21     -0.570612  3 H  s                 23     -0.570612  4 H  s          
+    25     -0.570612  5 H  s                 11      0.562816  1 O  pz         
+     5     -0.288050  1 O  pz                12     -0.228111  2 C  s          
 
- Vector   15  Occ=0.000000D+00  E= 8.061874D-01  Symmetry=e
-              MO Center=  1.8D-01, -1.5D-01,  4.9D-01, r^2= 2.6D+00
+ Vector   15  Occ=0.000000D+00  E= 8.075397D-01  Symmetry=e
+              MO Center=  2.0D-01, -1.2D-01,  4.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.915064  2 C  px                14      0.821685  2 C  px         
-     9     -0.446156  1 O  px                24      0.431786  5 H  s          
-    25      0.413546  5 H  s                 20     -0.296453  3 H  s          
-    21     -0.283930  3 H  s                  6     -0.241727  1 O  px         
+    17      1.905120  2 C  px                14      0.817246  2 C  px         
+     9     -0.443523  1 O  px                24      0.437103  5 H  s          
+    25      0.420327  5 H  s                 20     -0.270842  3 H  s          
+    21     -0.260446  3 H  s                  6     -0.241978  1 O  px         
+    18     -0.238485  2 C  py                22     -0.166262  4 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 8.061874D-01  Symmetry=e
-              MO Center= -1.8D-01,  1.5D-01,  4.9D-01, r^2= 2.6D+00
+ Vector   16  Occ=0.000000D+00  E= 8.075397D-01  Symmetry=e
+              MO Center= -2.0D-01,  1.2D-01,  4.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.915064  2 C  py                15      0.821685  2 C  py         
-    10     -0.446156  1 O  py                22      0.420449  4 H  s          
-    23      0.402688  4 H  s                 20     -0.327426  3 H  s          
-    21     -0.313594  3 H  s                  7     -0.241727  1 O  py         
+    18      1.905120  2 C  py                15      0.817246  2 C  py         
+    10     -0.443523  1 O  py                22      0.408732  4 H  s          
+    23      0.393044  4 H  s                 20     -0.348353  3 H  s          
+    21     -0.334983  3 H  s                  7     -0.241978  1 O  py         
+    17      0.238485  2 C  px         
 
- Vector   17  Occ=0.000000D+00  E= 8.414185D-01  Symmetry=a1
-              MO Center=  3.2D-17, -2.3D-17,  3.2D-01, r^2= 1.4D+00
+ Vector   17  Occ=0.000000D+00  E= 8.446775D-01  Symmetry=a1
+              MO Center=  6.3D-17,  3.7D-17,  3.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.070383  2 C  pz                19      1.038151  2 C  pz         
-    13      0.488157  2 C  s                  5     -0.388050  1 O  pz         
-    12     -0.317698  2 C  s                  2      0.283964  1 O  s          
-    21     -0.277328  3 H  s                 23     -0.277328  4 H  s          
-    25     -0.277328  5 H  s                  8     -0.242760  1 O  pz         
+    16      1.072141  2 C  pz                19      1.033092  2 C  pz         
+    13      0.503384  2 C  s                  5     -0.389629  1 O  pz         
+    12     -0.319292  2 C  s                 21     -0.281950  3 H  s          
+    23     -0.281950  4 H  s                 25     -0.281950  5 H  s          
+     2      0.275549  1 O  s                  8     -0.251398  1 O  pz         
 
 
  center of mass
  --------------
- x =   0.00000000 y =  -0.00000000 z =  -0.20125751
+ x =   0.00000000 y =   0.00000000 z =  -0.20028802
 
  moments of inertia (a.u.)
  ------------------
-          69.895020730385           0.000000000000           0.000000000000
-           0.000000000000          69.895020730385           0.000000000000
-           0.000000000000           0.000000000000          10.989252801187
+          69.601573929829          -0.000000000000           0.000000000000
+          -0.000000000000          69.601573929829           0.000000000000
+           0.000000000000           0.000000000000          10.992908194307
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -3228,9 +2383,9 @@ task scf optimize
  -----------   ------   -------------------------------------------------------
     1 O    6     7.13   0.83  1.06  2.68  2.23  0.33
     2 C    4     4.09   0.89  0.33  1.98  0.89
-    3 H    1     0.92   0.56  0.36
-    4 H    1     0.92   0.56  0.36
-    5 H    1     0.92   0.56  0.36
+    3 H    1     0.93   0.56  0.36
+    4 H    1     0.93   0.56  0.36
+    5 H    1     0.93   0.56  0.36
 
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
@@ -3241,14 +2396,17 @@ task scf optimize
 
      1   1 0 0      0.000000      0.000000      0.000000
      1   0 1 0     -0.000000      0.000000      0.000000
-     1   0 0 1      2.212563      0.000000      0.630122
+     1   0 0 1      2.204836      0.000000      0.642265
 
-     2   2 0 0    -11.848104      0.000000      5.451965
-     2   1 1 0      0.000000      0.000000     -0.000000
+     2   2 0 0    -11.850702      0.000000      5.453778
+     2   1 1 0      0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0    -11.848104      0.000000      5.451965
-     2   0 1 1      0.000000      0.000000     -0.000000
-     2   0 0 2    -15.714079      0.000000     30.685096
+     2   0 2 0    -11.850702      0.000000      5.453778
+     2   0 1 1     -0.000000      0.000000      0.000000
+     2   0 0 2    -15.718216      0.000000     30.570589
+
+
+ Parallel integral file used       4 records with       0 large values
 
                               NWChem Gradients Module
                               -----------------------
@@ -3264,24 +2422,24 @@ task scf optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o       0.000000   0.000000  -1.581696    0.000000  -0.000000   0.000267
-   2 c      -0.000000   0.000000   1.111463   -0.000000   0.000000   0.002634
-   3 h       1.348081   1.348081   1.891482   -0.000161  -0.000161  -0.000967
-   4 h       0.493432  -1.841512   1.891482   -0.000059   0.000219  -0.000967
-   5 h      -1.841512   0.493432   1.891482    0.000219  -0.000059  -0.000967
+   1 o       0.000000   0.000000  -1.577369    0.000000   0.000000   0.000890
+   2 c      -0.000000   0.000000   1.108299   -0.000000   0.000000   0.001022
+   3 h       1.348305   1.348305   1.891095   -0.000113  -0.000113  -0.000638
+   4 h       0.493514  -1.841819   1.891095   -0.000041   0.000155  -0.000638
+   5 h      -1.841819   0.493514   1.891095    0.000155  -0.000041  -0.000638
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.02   |       0.06   |
+                 |  CPU   |       0.00   |       0.04   |
                  ----------------------------------------
-                 |  WALL  |       0.02   |       0.06   |
+                 |  WALL  |       0.00   |       0.04   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3     -23.04687475 -8.7D-05  0.00058  0.00046  0.00597  0.01499      3.7
+@    2     -23.04298499 -3.2D-04  0.00089  0.00041  0.01391  0.03524      2.2
                                                                     
 
 
@@ -3293,16 +2451,16 @@ task scf optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.42516   -0.00027
-    2 Stretch                  2     3                       1.09004   -0.00058
-    3 Stretch                  2     4                       1.09004   -0.00058
-    4 Stretch                  2     5                       1.09004   -0.00058
-    5 Bend                     1     2     3               112.25155   -0.00040
-    6 Bend                     1     2     4               112.25155   -0.00040
-    7 Bend                     1     2     5               112.25155   -0.00040
-    8 Bend                     3     2     4               106.55343    0.00044
-    9 Bend                     3     2     5               106.55343    0.00044
-   10 Bend                     4     2     5               106.55343    0.00044
+    1 Stretch                  1     2                       1.42119   -0.00089
+    2 Stretch                  2     3                       1.09075   -0.00039
+    3 Stretch                  2     4                       1.09075   -0.00039
+    4 Stretch                  2     5                       1.09075   -0.00039
+    5 Bend                     1     2     3               112.31963   -0.00026
+    6 Bend                     1     2     4               112.31963   -0.00026
+    7 Bend                     1     2     5               112.31963   -0.00026
+    8 Bend                     3     2     4               106.47868    0.00029
+    9 Bend                     3     2     5               106.47868    0.00029
+   10 Bend                     4     2     5               106.47868    0.00029
 
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -3326,29 +2484,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.720
-    2  4.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.00000000   -0.00000000   -1.58572890     1.720
-     2   -0.00000000   -0.00000000    1.10482348     2.000
-     3    1.34687808    1.34687808    1.89503981     1.300
-     4    0.49299159   -1.83986967    1.89503981     1.300
-     5   -1.83986967    0.49299159    1.89503981     1.300
+     1    0.00000000   -0.00000000   -1.58127804     1.720
+     2    0.00000000    0.00000000    1.10474647     2.000
+     3    1.34762385    1.34762385    1.89358186     1.300
+     4    0.49326456   -1.84088841    1.89358186     1.300
+     5   -1.84088841    0.49326456    1.89358186     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -3359,9 +2504,22 @@ task scf optimize
     4 (     15,     0 )       0
     5 (     15,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     64.040 angstrom**2
- molecular volume  =     36.237 angstrom**3
+ molecular surface =     63.991 angstrom**2
+ molecular volume  =     36.206 angstrom**3
  G(cav/disp)       =      1.180 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  1.720
+    2  4.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -3400,7 +2558,7 @@ task scf optimize
         e          14
 
 
- Forming initial guess at       3.7s
+ Forming initial guess at       2.3s
 
 
  Loading old vectors from job with title :
@@ -3423,7 +2581,7 @@ task scf optimize
     16 e          17 a1      
 
 
- Starting SCF solution at       3.7s
+ Starting SCF solution at       2.3s
 
 
 
@@ -3437,41 +2595,53 @@ task scf optimize
 
      COSMO gas phase
 
+ #quartets = 2.892D+03 #integrals = 1.727D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3co_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120037
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -22.8999683609  1.95D-01  1.03D-01      3.6
-                 2      -22.9057132086  1.03D-01  4.63D-02      3.7
-                 3      -22.9065922372  7.34D-03  2.51D-03      3.7
-                 4      -22.9066031867  1.93D-05  5.95D-06      3.8
+                 1      -22.9000551319  1.93D-01  1.04D-01      2.3
+                 2      -22.9057471872  1.03D-01  4.54D-02      2.3
+                 3      -22.9066287827  7.24D-03  2.47D-03      2.3
+                 4      -22.9066395439  1.91D-05  5.84D-06      2.4
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -23.0414748663  1.65D-01  8.70D-02      3.8
-                 2      -23.0465664791  3.16D-02  1.82D-02      3.9
-                 3      -23.0468474538  6.21D-03  3.43D-03      3.9
-                 4      -23.0468661588  1.18D-03  6.38D-04      4.0
-                 5      -23.0468684054  2.27D-04  1.22D-04      4.1
-                 6      -23.0468687890  4.37D-05  2.46D-05      4.1
+                 1      -23.0374520708  1.65D-01  8.70D-02      2.4
+                 2      -23.0427566678  3.15D-02  1.80D-02      2.4
+                 3      -23.0429793452  6.10D-03  3.35D-03      2.5
+                 4      -23.0429874224  1.15D-03  6.16D-04      2.5
+                 5      -23.0429877126  2.17D-04  1.16D-04      2.6
+                 6      -23.0429877229  4.14D-05  2.32D-05      2.6
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =       -22.9066031867
-                 sol phase energy =       -23.0468687890
- (electrostatic) solvation energy =         0.1402656023 (   88.02 kcal/mol)
+                 gas phase energy =       -22.9066395439
+                 sol phase energy =       -23.0429877229
+ (electrostatic) solvation energy =         0.1363481791 (   85.56 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -23.046868788985
-      One-electron energy =    -84.364075967746
-      Two-electron energy =     37.838859525166
- Nuclear repulsion energy =     20.184946469032
-             COSMO energy =      3.293401184563
+         Total SCF energy =    -23.042987722949
+      One-electron energy =    -84.392106654381
+      Two-electron energy =     37.853929277345
+ Nuclear repulsion energy =     20.203574290816
+             COSMO energy =      3.291615363271
 
-        Time for solution =      0.5s
+        Time for solution =      0.4s
 
 
 
@@ -3493,188 +2663,191 @@ task scf optimize
              -----------------
 
               1      
-    1   -1.2029
-    2   -0.8660
-    3   -0.5610
-    4   -0.5610
-    5   -0.4732
-    6   -0.3395
-    7   -0.3395
-    8    0.1915
-    9    0.2180
-   10    0.2180
-   11    0.2871
-   12    0.3587
-   13    0.3587
-   14    0.3959
-   15    0.8070
-   16    0.8070
-   17    0.8423
+    1   -1.2036
+    2   -0.8652
+    3   -0.5607
+    4   -0.5607
+    5   -0.4736
+    6   -0.3392
+    7   -0.3392
+    8    0.1918
+    9    0.2179
+   10    0.2179
+   11    0.2878
+   12    0.3592
+   13    0.3592
+   14    0.3968
+   15    0.8080
+   16    0.8080
+   17    0.8444
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.202888D+00  Symmetry=a1
-              MO Center= -4.2D-20,  6.4D-19, -5.0D-01, r^2= 6.7D-01
+ Vector    1  Occ=2.000000D+00  E=-1.203597D+00  Symmetry=a1
+              MO Center= -1.3D-18, -1.6D-18, -5.0D-01, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.458514  1 O  s                  1     -0.395866  1 O  s          
-    12     -0.228517  2 C  s          
+     2      0.458306  1 O  s                  1     -0.395791  1 O  s          
+    12     -0.228859  2 C  s          
 
- Vector    2  Occ=2.000000D+00  E=-8.660479D-01  Symmetry=a1
-              MO Center=  2.1D-17,  1.3D-17,  5.9D-01, r^2= 1.4D+00
+ Vector    2  Occ=2.000000D+00  E=-8.651639D-01  Symmetry=a1
+              MO Center= -2.3D-17, -1.2D-17,  5.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.427283  2 C  s                  2      0.277834  1 O  s          
-    13     -0.193725  2 C  s                  1     -0.186128  1 O  s          
-    20     -0.150700  3 H  s                 22     -0.150700  4 H  s          
-    24     -0.150700  5 H  s          
+    12      0.427202  2 C  s                  2      0.277736  1 O  s          
+    13     -0.193817  2 C  s                  1     -0.186161  1 O  s          
+    20     -0.150629  3 H  s                 22     -0.150629  4 H  s          
+    24     -0.150629  5 H  s          
 
- Vector    3  Occ=2.000000D+00  E=-5.610153D-01  Symmetry=e
-              MO Center= -1.5D-01,  1.1D-01,  5.2D-01, r^2= 1.5D+00
+ Vector    3  Occ=2.000000D+00  E=-5.606937D-01  Symmetry=e
+              MO Center=  1.6D-01, -8.8D-02,  5.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.408642  2 C  px                24      0.249506  5 H  s          
-     3     -0.213508  1 O  px                17     -0.207188  2 C  px         
-    25      0.185608  5 H  s                 20     -0.162591  3 H  s          
+    15      0.405641  2 C  py                22      0.232143  4 H  s          
+     4     -0.213233  1 O  py                18     -0.205059  2 C  py         
+    20     -0.203082  3 H  s                 23      0.172763  4 H  s          
+    21     -0.151136  3 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.610153D-01  Symmetry=e
-              MO Center=  1.5D-01, -1.1D-01,  5.2D-01, r^2= 1.5D+00
+ Vector    4  Occ=2.000000D+00  E=-5.606937D-01  Symmetry=e
+              MO Center= -1.6D-01,  8.8D-02,  5.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.408642  2 C  py                22      0.237925  4 H  s          
-     4     -0.213508  1 O  py                18     -0.207188  2 C  py         
-    20     -0.194233  3 H  s                 23      0.176993  4 H  s          
+    14      0.405641  2 C  px                24      0.251278  5 H  s          
+     3     -0.213233  1 O  px                17     -0.205059  2 C  px         
+    25      0.187003  5 H  s                 20     -0.150807  3 H  s          
 
- Vector    5  Occ=2.000000D+00  E=-4.732377D-01  Symmetry=a1
-              MO Center=  4.1D-18,  1.3D-17, -5.0D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-4.735915D-01  Symmetry=a1
+              MO Center= -1.3D-17, -7.1D-18, -4.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.450532  1 O  pz                16      0.370200  2 C  pz         
-     8      0.357686  1 O  pz                 2     -0.202884  1 O  s          
+     5      0.451027  1 O  pz                16      0.370184  2 C  pz         
+     8      0.357674  1 O  pz                 2     -0.202905  1 O  s          
 
- Vector    6  Occ=2.000000D+00  E=-3.394873D-01  Symmetry=e
-              MO Center=  5.6D-02, -3.9D-02, -5.4D-01, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-3.391921D-01  Symmetry=e
+              MO Center= -6.0D-02,  3.3D-02, -5.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.539662  1 O  py                 7      0.470774  1 O  py         
-    23      0.246307  4 H  s                 21     -0.200545  3 H  s          
-    10      0.170959  1 O  py                15      0.153809  2 C  py         
-    22      0.151729  4 H  s          
+     3      0.535695  1 O  px                 6      0.467813  1 O  px         
+    25      0.260752  5 H  s                  9      0.170474  1 O  px         
+    24      0.160778  5 H  s                 21     -0.157830  3 H  s          
+    14      0.153459  2 C  px         
 
- Vector    7  Occ=2.000000D+00  E=-3.394873D-01  Symmetry=e
-              MO Center= -5.6D-02,  3.9D-02, -5.4D-01, r^2= 1.5D+00
+ Vector    7  Occ=2.000000D+00  E=-3.391921D-01  Symmetry=e
+              MO Center=  6.0D-02, -3.3D-02, -5.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.539662  1 O  px                 6      0.470774  1 O  px         
-    25      0.257990  5 H  s                  9      0.170959  1 O  px         
-    21     -0.168626  3 H  s                 24      0.158926  5 H  s          
-    14      0.153809  2 C  px         
+     4      0.535695  1 O  py                 7      0.467813  1 O  py         
+    23      0.241668  4 H  s                 21     -0.209967  3 H  s          
+    10      0.170474  1 O  py                15      0.153459  2 C  py         
 
- Vector    8  Occ=0.000000D+00  E= 1.914876D-01  Symmetry=a1
-              MO Center= -8.5D-20, -1.4D-17, -2.1D+00, r^2= 4.1D+00
+ Vector    8  Occ=0.000000D+00  E= 1.917661D-01  Symmetry=a1
+              MO Center= -1.3D-17, -1.2D-17, -2.1D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.420680  1 O  pz                13     -0.646687  2 C  s          
-     2      0.529935  1 O  s                 19      0.327218  2 C  pz         
-    21     -0.166902  3 H  s                 23     -0.166902  4 H  s          
-    25     -0.166902  5 H  s          
+    11      1.421341  1 O  pz                13     -0.641822  2 C  s          
+     2      0.530415  1 O  s                 19      0.327466  2 C  pz         
+    21     -0.169589  3 H  s                 23     -0.169589  4 H  s          
+    25     -0.169589  5 H  s          
 
- Vector    9  Occ=0.000000D+00  E= 2.180470D-01  Symmetry=e
-              MO Center= -6.3D-02,  6.1D-02, -9.6D-01, r^2= 5.9D+00
+ Vector    9  Occ=0.000000D+00  E= 2.178925D-01  Symmetry=e
+              MO Center= -1.4D-03, -8.7D-02, -9.6D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.231769  1 O  px                17     -0.598721  2 C  px         
-    25     -0.346922  5 H  s                  6     -0.340610  1 O  px         
-    21      0.251627  3 H  s                  3     -0.160993  1 O  px         
+    10      1.134693  1 O  py                18     -0.551111  2 C  py         
+     9     -0.480933  1 O  px                23     -0.352848  4 H  s          
+     7     -0.313353  1 O  py                17      0.233585  2 C  px         
+    25      0.219203  5 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 2.180470D-01  Symmetry=e
-              MO Center=  6.3D-02, -6.1D-02, -9.6D-01, r^2= 5.9D+00
+ Vector   10  Occ=0.000000D+00  E= 2.178925D-01  Symmetry=e
+              MO Center=  1.4D-03,  8.7D-02, -9.6D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.231769  1 O  py                18     -0.598721  2 C  py         
-    23     -0.345573  4 H  s                  7     -0.340610  1 O  py         
-    21      0.255315  3 H  s                  4     -0.160993  1 O  py         
+     9      1.134693  1 O  px                17     -0.551111  2 C  px         
+    10      0.480933  1 O  py                21      0.330274  3 H  s          
+     6     -0.313353  1 O  px                25     -0.280877  5 H  s          
+    18     -0.233585  2 C  py         
 
- Vector   11  Occ=0.000000D+00  E= 2.871462D-01  Symmetry=a1
-              MO Center=  4.4D-16,  2.2D-16,  8.7D-01, r^2= 3.6D+00
+ Vector   11  Occ=0.000000D+00  E= 2.878434D-01  Symmetry=a1
+              MO Center= -3.9D-16,  3.1D-16,  8.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      2.575298  2 C  s                 21     -1.517045  3 H  s          
-    23     -1.517045  4 H  s                 25     -1.517045  5 H  s          
-    19      1.206836  2 C  pz                 2      0.307043  1 O  s          
-    12     -0.258184  2 C  s                 11      0.201604  1 O  pz         
-    16     -0.202586  2 C  pz         
+    13      2.576706  2 C  s                 21     -1.516442  3 H  s          
+    23     -1.516442  4 H  s                 25     -1.516442  5 H  s          
+    19      1.201107  2 C  pz                 2      0.303686  1 O  s          
+    12     -0.258447  2 C  s                 16     -0.202723  2 C  pz         
+    11      0.200537  1 O  pz         
 
- Vector   12  Occ=0.000000D+00  E= 3.586563D-01  Symmetry=e
-              MO Center=  8.9D-02, -3.0D-01,  8.2D-01, r^2= 3.4D+00
+ Vector   12  Occ=0.000000D+00  E= 3.592030D-01  Symmetry=e
+              MO Center= -1.7D-01, -2.6D-01,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.019755  4 H  s                 18      1.544398  2 C  py         
-    21     -1.035837  3 H  s                 25     -0.983918  5 H  s          
-    17     -0.389351  2 C  px                 7     -0.375459  1 O  py         
-    15     -0.315878  2 C  py                10      0.280933  1 O  py         
-     4     -0.153850  1 O  py         
+    23      1.848435  4 H  s                 25     -1.631035  5 H  s          
+    18      1.241758  2 C  py                17     -0.999238  2 C  px         
+     7     -0.302206  1 O  py                15     -0.254082  2 C  py         
+     6      0.243184  1 O  px                10      0.225593  1 O  py         
+    21     -0.217400  3 H  s                 14      0.204459  2 C  px         
 
- Vector   13  Occ=0.000000D+00  E= 3.586563D-01  Symmetry=e
-              MO Center= -8.9D-02,  3.0D-01,  8.2D-01, r^2= 3.4D+00
+ Vector   13  Occ=0.000000D+00  E= 3.592030D-01  Symmetry=e
+              MO Center=  1.7D-01,  2.6D-01,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25     -1.764147  5 H  s                 21      1.734172  3 H  s          
-    17     -1.544398  2 C  px                18     -0.389351  2 C  py         
-     6      0.375459  1 O  px                14      0.315878  2 C  px         
-     9     -0.280933  1 O  px                 3      0.153850  1 O  px         
+    21      2.008873  3 H  s                 17     -1.241758  2 C  px         
+    25     -1.192710  5 H  s                 18     -0.999238  2 C  py         
+    23     -0.816163  4 H  s                  6      0.302206  1 O  px         
+    14      0.254082  2 C  px                 7      0.243184  1 O  py         
+     9     -0.225593  1 O  px                15      0.204459  2 C  py         
 
- Vector   14  Occ=0.000000D+00  E= 3.959235D-01  Symmetry=a1
-              MO Center=  3.6D-16,  1.0D-16,  4.1D-01, r^2= 3.5D+00
+ Vector   14  Occ=0.000000D+00  E= 3.967621D-01  Symmetry=a1
+              MO Center=  1.6D-16, -2.1D-16,  4.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.582570  2 C  s                 19     -1.115106  2 C  pz         
-     2     -1.056805  1 O  s                  8     -0.810059  1 O  pz         
-    11      0.562357  1 O  pz                21     -0.563933  3 H  s          
-    23     -0.563933  4 H  s                 25     -0.563933  5 H  s          
-     5     -0.289666  1 O  pz                12     -0.226966  2 C  s          
+    13      1.582929  2 C  s                 19     -1.122457  2 C  pz         
+     2     -1.063024  1 O  s                  8     -0.809371  1 O  pz         
+    11      0.561796  1 O  pz                21     -0.562267  3 H  s          
+    23     -0.562267  4 H  s                 25     -0.562267  5 H  s          
+     5     -0.288223  1 O  pz                12     -0.226643  2 C  s          
 
- Vector   15  Occ=0.000000D+00  E= 8.070404D-01  Symmetry=e
-              MO Center=  2.3D-01,  2.5D-02,  4.8D-01, r^2= 2.6D+00
+ Vector   15  Occ=0.000000D+00  E= 8.079591D-01  Symmetry=e
+              MO Center=  1.7D-01,  1.5D-01,  4.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.726498  2 C  px                18     -0.829786  2 C  py         
-    14      0.742111  2 C  px                24      0.434292  5 H  s          
-    25      0.413517  5 H  s                  9     -0.403726  1 O  px         
-    15     -0.356672  2 C  py                22     -0.288007  4 H  s          
-    23     -0.274230  4 H  s                  6     -0.217922  1 O  px         
+    17      1.400396  2 C  px                18     -1.310719  2 C  py         
+    14      0.601539  2 C  px                15     -0.563018  2 C  py         
+    24      0.389436  5 H  s                 22     -0.374840  4 H  s          
+    25      0.372779  5 H  s                 23     -0.358807  4 H  s          
+     9     -0.326660  1 O  px                10      0.305741  1 O  py         
 
- Vector   16  Occ=0.000000D+00  E= 8.070404D-01  Symmetry=e
-              MO Center= -2.3D-01, -2.5D-02,  4.8D-01, r^2= 2.6D+00
+ Vector   16  Occ=0.000000D+00  E= 8.079591D-01  Symmetry=e
+              MO Center= -1.7D-01, -1.5D-01,  4.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.726498  2 C  py                17      0.829786  2 C  px         
-    15      0.742111  2 C  py                20     -0.417019  3 H  s          
-    10     -0.403726  1 O  py                21     -0.397071  3 H  s          
-    14      0.356672  2 C  px                22      0.335196  4 H  s          
-    23      0.319162  4 H  s                  7     -0.217922  1 O  py         
+    18      1.400396  2 C  py                17      1.310719  2 C  px         
+    15      0.601539  2 C  py                14      0.563018  2 C  px         
+    20     -0.441255  3 H  s                 21     -0.422381  3 H  s          
+    10     -0.326660  1 O  py                 9     -0.305741  1 O  px         
+    22      0.233268  4 H  s                 23      0.223290  4 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 8.422841D-01  Symmetry=a1
-              MO Center= -6.4D-17, -2.1D-17,  3.1D-01, r^2= 1.4D+00
+ Vector   17  Occ=0.000000D+00  E= 8.444345D-01  Symmetry=a1
+              MO Center= -1.1D-18,  4.7D-17,  3.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.069945  2 C  pz                19      1.041504  2 C  pz         
-    13      0.486884  2 C  s                  5     -0.389383  1 O  pz         
-    12     -0.322173  2 C  s                  2      0.284684  1 O  s          
-    21     -0.278634  3 H  s                 23     -0.278634  4 H  s          
-    25     -0.278634  5 H  s                  8     -0.243994  1 O  pz         
+    16      1.071359  2 C  pz                19      1.036762  2 C  pz         
+    13      0.498728  2 C  s                  5     -0.390078  1 O  pz         
+    12     -0.321657  2 C  s                 21     -0.281609  3 H  s          
+    23     -0.281609  4 H  s                 25     -0.281609  5 H  s          
+     2      0.278299  1 O  s                  8     -0.249759  1 O  pz         
 
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.20555885
+ x =  -0.00000000 y =  -0.00000000 z =  -0.20343563
 
  moments of inertia (a.u.)
  ------------------
-          69.899391387066          -0.000000000000          -0.000000000000
-          -0.000000000000          69.899391387066          -0.000000000000
-          -0.000000000000          -0.000000000000          10.969654466071
+          69.688197686147          -0.000000000000           0.000000000000
+          -0.000000000000          69.688197686147           0.000000000000
+           0.000000000000           0.000000000000          10.981805629618
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -3694,20 +2867,23 @@ task scf optimize
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     13.000000
 
-     1   1 0 0      0.000000      0.000000      0.000000
-     1   0 1 0     -0.000000      0.000000      0.000000
-     1   0 0 1      2.209876      0.000000      0.590040
+     1   1 0 0      0.000000      0.000000     -0.000000
+     1   0 1 0     -0.000000      0.000000     -0.000000
+     1   0 0 1      2.205637      0.000000      0.612063
 
-     2   2 0 0    -11.856868      0.000000      5.442242
-     2   1 1 0      0.000000      0.000000      0.000000
+     2   2 0 0    -11.856665      0.000000      5.448270
+     2   1 1 0     -0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0    -11.856868      0.000000      5.442242
+     2   0 2 0    -11.856665      0.000000      5.448270
      2   0 1 1     -0.000000      0.000000      0.000000
-     2   0 0 2    -15.722039      0.000000     30.743284
+     2   0 0 2    -15.726104      0.000000     30.641457
+
+
+ Parallel integral file used       4 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-2.8D-05 hess= 3.4D-05 energy=    -23.046869 mode=bracket 
- new step= 0.41                   predicted energy=    -23.046880
+     step= 1.00 grad=-1.1D-05 hess= 8.7D-06 energy=    -23.042988 mode=downhill
+ new step= 0.66                   predicted energy=    -23.042989
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -3718,7 +2894,7 @@ task scf optimize
   no constraints, skipping    0.0000000000000000     
 
           --------
-          Step   4
+          Step   3
           --------
 
 
@@ -3729,11 +2905,11 @@ task scf optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000     0.00000000    -0.00000000    -0.83787775
-    2 c                    6.0000     0.00000000    -0.00000000     0.58671297
-    3 h                    1.0000     0.71311331     0.71311331     1.00170548
-    4 h                    1.0000     0.26101759    -0.97413089     1.00170548
-    5 h                    1.0000    -0.97413089     0.26101759     1.00170548
+    1 o                    8.0000     0.00000000     0.00000000    -0.83606841
+    2 c                    6.0000     0.00000000    -0.00000000     0.58525012
+    3 h                    1.0000     0.71325586     0.71325586     1.00158998
+    4 h                    1.0000     0.26106976    -0.97432562     1.00158998
+    5 h                    1.0000    -0.97432562     0.26106976     1.00158998
 
       Atomic Mass 
       ----------- 
@@ -3743,13 +2919,13 @@ task scf optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      33.5270841534
+ Effective nuclear repulsion energy (a.u.)      33.5669436410
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0000000000    -0.0000000000    -0.3356677335
+    -0.0000000000    -0.0000000000    -0.3255555961
 
       Symmetry information
       --------------------
@@ -3777,29 +2953,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.720
-    2  4.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000   -0.00000000   -1.58335935     1.720
-     2    0.00000000   -0.00000000    1.10872675     2.000
-     3    1.34758875    1.34758875    1.89294887     1.300
-     4    0.49325172   -1.84084047    1.89294887     1.300
-     5   -1.84084047    0.49325172    1.89294887     1.300
+     1    0.00000000    0.00000000   -1.57994020     1.720
+     2    0.00000000   -0.00000000    1.10596236     2.000
+     3    1.34785813    1.34785813    1.89273062     1.300
+     4    0.49335032   -1.84120845    1.89273062     1.300
+     5   -1.84120845    0.49335032    1.89273062     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -3810,9 +2973,22 @@ task scf optimize
     4 (     15,     0 )       0
     5 (     15,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     63.987 angstrom**2
- molecular volume  =     36.207 angstrom**3
+ molecular surface =     63.966 angstrom**2
+ molecular volume  =     36.192 angstrom**3
  G(cav/disp)       =      1.180 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  1.720
+    2  4.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -3851,7 +3027,7 @@ task scf optimize
         e          14
 
 
- Forming initial guess at       4.2s
+ Forming initial guess at       2.7s
 
 
  Loading old vectors from job with title :
@@ -3874,7 +3050,7 @@ task scf optimize
     16 e          17 a1      
 
 
- Starting SCF solution at       4.2s
+ Starting SCF solution at       2.7s
 
 
 
@@ -3888,41 +3064,53 @@ task scf optimize
 
      COSMO gas phase
 
+ #quartets = 2.892D+03 #integrals = 1.727D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3co_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120037
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -22.9000512878  1.92D-01  1.05D-01      4.2
-                 2      -22.9056172695  1.06D-01  4.81D-02      4.2
-                 3      -22.9065000337  7.10D-03  2.42D-03      4.2
-                 4      -22.9065105457  1.86D-05  6.35D-06      4.3
+                 1      -22.9001107244  1.93D-01  1.04D-01      2.8
+                 2      -22.9057251082  1.04D-01  4.16D-02      2.8
+                 3      -22.9066023263  7.08D-03  2.42D-03      2.8
+                 4      -22.9066127491  1.87D-05  5.29D-06      2.9
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -23.0414753277  1.65D-01  8.73D-02      4.3
-                 2      -23.0465740626  3.16D-02  1.82D-02      4.4
-                 3      -23.0468543363  6.19D-03  3.43D-03      4.5
-                 4      -23.0468729639  1.18D-03  6.37D-04      4.6
-                 5      -23.0468751974  2.25D-04  1.21D-04      4.6
-                 6      -23.0468755783  4.34D-05  2.44D-05      4.7
+                 1      -23.0374524461  1.65D-01  8.70D-02      2.9
+                 2      -23.0427574030  3.14D-02  1.80D-02      2.9
+                 3      -23.0429796996  6.09D-03  3.35D-03      3.0
+                 4      -23.0429877500  1.15D-03  6.14D-04      3.0
+                 5      -23.0429880387  2.17D-04  1.16D-04      3.1
+                 6      -23.0429880490  4.13D-05  2.31D-05      3.1
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =       -22.9065105457
-                 sol phase energy =       -23.0468755783
- (electrostatic) solvation energy =         0.1403650326 (   88.08 kcal/mol)
+                 gas phase energy =       -22.9066127491
+                 sol phase energy =       -23.0429880490
+ (electrostatic) solvation energy =         0.1363752999 (   85.58 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -23.046875578276
-      One-electron energy =    -84.369980676099
-      Two-electron energy =     37.842177558890
- Nuclear repulsion energy =     20.187149589962
-             COSMO energy =      3.293777948971
+         Total SCF energy =    -23.042988049014
+      One-electron energy =    -84.399560873982
+      Two-electron energy =     37.857622088289
+ Nuclear repulsion energy =     20.207203389636
+             COSMO energy =      3.291747347042
 
-        Time for solution =      0.5s
+        Time for solution =      0.4s
 
 
 
@@ -3944,192 +3132,192 @@ task scf optimize
              -----------------
 
               1      
-    1   -1.2025
-    2   -0.8660
-    3   -0.5614
-    4   -0.5614
-    5   -0.4726
-    6   -0.3394
-    7   -0.3394
-    8    0.1914
-    9    0.2181
-   10    0.2181
-   11    0.2872
-   12    0.3587
-   13    0.3587
-   14    0.3961
-   15    0.8065
-   16    0.8065
-   17    0.8418
+    1   -1.2036
+    2   -0.8651
+    3   -0.5609
+    4   -0.5609
+    5   -0.4735
+    6   -0.3391
+    7   -0.3391
+    8    0.1918
+    9    0.2179
+   10    0.2179
+   11    0.2879
+   12    0.3592
+   13    0.3592
+   14    0.3969
+   15    0.8078
+   16    0.8078
+   17    0.8445
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.202513D+00  Symmetry=a1
-              MO Center=  1.3D-18,  2.0D-18, -5.0D-01, r^2= 6.7D-01
+ Vector    1  Occ=2.000000D+00  E=-1.203601D+00  Symmetry=a1
+              MO Center=  8.7D-19,  1.5D-19, -4.9D-01, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.458577  1 O  s                  1     -0.395767  1 O  s          
-    12     -0.228542  2 C  s          
+     2      0.458240  1 O  s                  1     -0.395728  1 O  s          
+    12     -0.228953  2 C  s          
 
- Vector    2  Occ=2.000000D+00  E=-8.660302D-01  Symmetry=a1
-              MO Center=  1.5D-17,  3.2D-18,  5.9D-01, r^2= 1.4D+00
+ Vector    2  Occ=2.000000D+00  E=-8.651104D-01  Symmetry=a1
+              MO Center=  8.1D-18, -2.8D-18,  5.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.427496  2 C  s                  2      0.278379  1 O  s          
-    13     -0.193274  2 C  s                  1     -0.186453  1 O  s          
-    20     -0.150723  3 H  s                 22     -0.150723  4 H  s          
-    24     -0.150723  5 H  s          
+    12      0.427241  2 C  s                  2      0.277987  1 O  s          
+    13     -0.193650  2 C  s                  1     -0.186299  1 O  s          
+    20     -0.150639  3 H  s                 22     -0.150639  4 H  s          
+    24     -0.150639  5 H  s          
 
- Vector    3  Occ=2.000000D+00  E=-5.613983D-01  Symmetry=e
-              MO Center=  3.2D-02, -1.9D-01,  5.2D-01, r^2= 1.5D+00
+ Vector    3  Occ=2.000000D+00  E=-5.608569D-01  Symmetry=e
+              MO Center=  1.8D-01, -4.7D-02,  5.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.391304  2 C  py                22      0.253409  4 H  s          
-     4     -0.203498  1 O  py                18     -0.198129  2 C  py         
-    23      0.188150  4 H  s          
+    15      0.395727  2 C  py                20     -0.219634  3 H  s          
+    22      0.218637  4 H  s                  4     -0.207806  1 O  py         
+    18     -0.199950  2 C  py                21     -0.163330  3 H  s          
+    23      0.162588  4 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.613983D-01  Symmetry=e
-              MO Center= -3.2D-02,  1.9D-01,  5.2D-01, r^2= 1.5D+00
+ Vector    4  Occ=2.000000D+00  E=-5.608569D-01  Symmetry=e
+              MO Center= -1.8D-01,  4.7D-02,  5.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.391304  2 C  px                20     -0.225228  3 H  s          
-    24      0.213689  5 H  s                  3     -0.203498  1 O  px         
-    17     -0.198129  2 C  px                21     -0.167226  3 H  s          
-    25      0.158659  5 H  s          
+    14      0.395727  2 C  px                24      0.253036  5 H  s          
+     3     -0.207806  1 O  px                17     -0.199950  2 C  px         
+    25      0.188169  5 H  s          
 
- Vector    5  Occ=2.000000D+00  E=-4.726274D-01  Symmetry=a1
-              MO Center=  4.4D-20, -4.8D-18, -4.9D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-4.734621D-01  Symmetry=a1
+              MO Center= -3.6D-18, -3.8D-18, -4.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.450512  1 O  pz                16      0.370229  2 C  pz         
-     8      0.357936  1 O  pz                 2     -0.202394  1 O  s          
+     5      0.451060  1 O  pz                16      0.370209  2 C  pz         
+     8      0.357745  1 O  pz                 2     -0.202778  1 O  s          
 
- Vector    6  Occ=2.000000D+00  E=-3.394227D-01  Symmetry=e
-              MO Center= -3.7D-02,  5.7D-02, -5.4D-01, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-3.391355D-01  Symmetry=e
+              MO Center=  5.7D-02, -3.8D-02, -5.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.538922  1 O  px                 6      0.470064  1 O  px         
-    25      0.243774  5 H  s                 21     -0.203344  3 H  s          
-     9      0.171002  1 O  px                14      0.153283  2 C  px         
-    24      0.150170  5 H  s          
+     4      0.538532  1 O  py                 7      0.470311  1 O  py         
+    23      0.245772  4 H  s                 21     -0.202886  3 H  s          
+    10      0.171472  1 O  py                15      0.154220  2 C  py         
+    22      0.151535  4 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-3.394227D-01  Symmetry=e
-              MO Center=  3.7D-02, -5.7D-02, -5.4D-01, r^2= 1.5D+00
+ Vector    7  Occ=2.000000D+00  E=-3.391355D-01  Symmetry=e
+              MO Center= -5.7D-02,  3.8D-02, -5.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.538922  1 O  py                 7      0.470064  1 O  py         
-    23      0.258144  4 H  s                 10      0.171002  1 O  py         
-    21     -0.164085  3 H  s                 22      0.159022  4 H  s          
-    15      0.153283  2 C  py         
+     3      0.538532  1 O  px                 6      0.470311  1 O  px         
+    25      0.259033  5 H  s                  9      0.171472  1 O  px         
+    21     -0.166657  3 H  s                 24      0.159712  5 H  s          
+    14      0.154220  2 C  px         
 
- Vector    8  Occ=0.000000D+00  E= 1.914496D-01  Symmetry=a1
-              MO Center=  5.2D-17,  4.9D-17, -2.1D+00, r^2= 4.1D+00
+ Vector    8  Occ=0.000000D+00  E= 1.917630D-01  Symmetry=a1
+              MO Center=  1.8D-17,  4.2D-18, -2.1D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.421003  1 O  pz                13     -0.641403  2 C  s          
-     2      0.529575  1 O  s                 19      0.328514  2 C  pz         
-    21     -0.169316  3 H  s                 23     -0.169316  4 H  s          
-    25     -0.169316  5 H  s          
+    11      1.421540  1 O  pz                13     -0.639672  2 C  s          
+     2      0.530247  1 O  s                 19      0.327660  2 C  pz         
+    21     -0.170565  3 H  s                 23     -0.170565  4 H  s          
+    25     -0.170565  5 H  s          
 
- Vector    9  Occ=0.000000D+00  E= 2.181101D-01  Symmetry=e
-              MO Center= -7.6D-02, -4.4D-02, -9.6D-01, r^2= 5.9D+00
+ Vector    9  Occ=0.000000D+00  E= 2.178999D-01  Symmetry=e
+              MO Center= -8.5D-02, -2.0D-02, -9.6D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.976363  1 O  px                10     -0.750623  1 O  py         
-    17     -0.474436  2 C  px                18      0.364745  2 C  py         
-    25     -0.330889  5 H  s                 23      0.284451  4 H  s          
-     6     -0.270467  1 O  px                 7      0.207934  1 O  py         
+     9      1.077397  1 O  px                10     -0.598236  1 O  py         
+    17     -0.523281  2 C  px                25     -0.345587  5 H  s          
+     6     -0.297622  1 O  px                18      0.290557  2 C  py         
+    23      0.247645  4 H  s                  7      0.165258  1 O  py         
 
- Vector   10  Occ=0.000000D+00  E= 2.181101D-01  Symmetry=e
-              MO Center=  7.6D-02,  4.4D-02, -9.6D-01, r^2= 5.9D+00
+ Vector   10  Occ=0.000000D+00  E= 2.178999D-01  Symmetry=e
+              MO Center=  8.5D-02,  2.0D-02, -9.6D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.976363  1 O  py                 9      0.750623  1 O  px         
-    18     -0.474436  2 C  py                17     -0.364745  2 C  px         
-    21      0.355266  3 H  s                  7     -0.270467  1 O  py         
-    23     -0.217850  4 H  s                  6     -0.207934  1 O  px         
+    10      1.077397  1 O  py                 9      0.598236  1 O  px         
+    18     -0.523281  2 C  py                21      0.342503  3 H  s          
+     7     -0.297622  1 O  py                17     -0.290557  2 C  px         
+    23     -0.256071  4 H  s                  6     -0.165258  1 O  px         
 
- Vector   11  Occ=0.000000D+00  E= 2.872412D-01  Symmetry=a1
-              MO Center= -1.0D-15, -5.1D-16,  8.7D-01, r^2= 3.6D+00
+ Vector   11  Occ=0.000000D+00  E= 2.878847D-01  Symmetry=a1
+              MO Center=  7.5D-16,  9.8D-16,  8.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      2.573813  2 C  s                 21     -1.514390  3 H  s          
-    23     -1.514390  4 H  s                 25     -1.514390  5 H  s          
-    19      1.201686  2 C  pz                 2      0.305891  1 O  s          
-    12     -0.257978  2 C  s                 16     -0.202554  2 C  pz         
-    11      0.197366  1 O  pz         
+    13      2.576218  2 C  s                 21     -1.515555  3 H  s          
+    23     -1.515555  4 H  s                 25     -1.515555  5 H  s          
+    19      1.199356  2 C  pz                 2      0.303381  1 O  s          
+    12     -0.258380  2 C  s                 16     -0.202700  2 C  pz         
+    11      0.199066  1 O  pz         
 
- Vector   12  Occ=0.000000D+00  E= 3.586946D-01  Symmetry=e
-              MO Center= -5.9D-03, -3.1D-01,  8.2D-01, r^2= 3.4D+00
+ Vector   12  Occ=0.000000D+00  E= 3.592455D-01  Symmetry=e
+              MO Center= -1.3D-01, -2.8D-01,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.004264  4 H  s                 18      1.469161  2 C  py         
-    25     -1.247319  5 H  s                 21     -0.756945  3 H  s          
-    17     -0.624841  2 C  px                 7     -0.355789  1 O  py         
-    15     -0.299152  2 C  py                10      0.267460  1 O  py         
-     6      0.151319  1 O  px         
+    23      1.902179  4 H  s                 25     -1.545347  5 H  s          
+    18      1.309430  2 C  py                17     -0.911310  2 C  px         
+    21     -0.356832  3 H  s                  7     -0.318363  1 O  py         
+    15     -0.267489  2 C  py                10      0.237996  1 O  py         
+     6      0.221567  1 O  px                14      0.186162  2 C  px         
 
- Vector   13  Occ=0.000000D+00  E= 3.586946D-01  Symmetry=e
-              MO Center=  5.9D-03,  3.1D-01,  8.2D-01, r^2= 3.4D+00
+ Vector   13  Occ=0.000000D+00  E= 3.592455D-01  Symmetry=e
+              MO Center=  1.3D-01,  2.8D-01,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.877302  3 H  s                 25     -1.594184  5 H  s          
-    17     -1.469161  2 C  px                18     -0.624841  2 C  py         
-     6      0.355789  1 O  px                14      0.299152  2 C  px         
-    23     -0.283118  4 H  s                  9     -0.267460  1 O  px         
-     7      0.151319  1 O  py         
+    21      1.990430  3 H  s                 17     -1.309430  2 C  px         
+    25     -1.304240  5 H  s                 18     -0.911310  2 C  py         
+    23     -0.686189  4 H  s                  6      0.318363  1 O  px         
+    14      0.267489  2 C  px                 9     -0.237996  1 O  px         
+     7      0.221567  1 O  py                15      0.186162  2 C  py         
 
- Vector   14  Occ=0.000000D+00  E= 3.960873D-01  Symmetry=a1
-              MO Center=  3.6D-16,  8.5D-16,  4.2D-01, r^2= 3.5D+00
+ Vector   14  Occ=0.000000D+00  E= 3.968979D-01  Symmetry=a1
+              MO Center=  3.5D-16,  4.4D-16,  4.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.593085  2 C  s                 19     -1.111336  2 C  pz         
-     2     -1.054540  1 O  s                  8     -0.809971  1 O  pz         
-    21     -0.571794  3 H  s                 23     -0.571794  4 H  s          
-    25     -0.571794  5 H  s                 11      0.563815  1 O  pz         
-     5     -0.290058  1 O  pz                12     -0.228732  2 C  s          
+    13      1.587603  2 C  s                 19     -1.121778  2 C  pz         
+     2     -1.063101  1 O  s                  8     -0.809240  1 O  pz         
+    21     -0.565127  3 H  s                 23     -0.565127  4 H  s          
+    25     -0.565127  5 H  s                 11      0.562147  1 O  pz         
+     5     -0.288164  1 O  pz                12     -0.227146  2 C  s          
 
- Vector   15  Occ=0.000000D+00  E= 8.065399D-01  Symmetry=e
-              MO Center= -1.3D-01,  1.9D-01,  4.8D-01, r^2= 2.6D+00
+ Vector   15  Occ=0.000000D+00  E= 8.078160D-01  Symmetry=e
+              MO Center=  6.0D-02,  2.2D-01,  4.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.907755  2 C  py                15      0.819152  2 C  py         
-    10     -0.445135  1 O  py                22      0.435765  4 H  s          
-    23      0.416359  4 H  s                 20     -0.280863  3 H  s          
-    21     -0.268356  3 H  s                  7     -0.240803  1 O  py         
-    17     -0.184547  2 C  px                24     -0.154901  5 H  s          
+    18      1.660571  2 C  py                17     -0.961299  2 C  px         
+    15      0.712968  2 C  py                22      0.426240  4 H  s          
+    14     -0.412735  2 C  px                23      0.408652  4 H  s          
+    10     -0.387088  1 O  py                24     -0.312488  5 H  s          
+    25     -0.299594  5 H  s                  9      0.224084  1 O  px         
 
- Vector   16  Occ=0.000000D+00  E= 8.065399D-01  Symmetry=e
-              MO Center=  1.3D-01, -1.9D-01,  4.8D-01, r^2= 2.6D+00
+ Vector   16  Occ=0.000000D+00  E= 8.078160D-01  Symmetry=e
+              MO Center= -6.0D-02, -2.2D-01,  4.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.907755  2 C  px                14      0.819152  2 C  px         
-     9     -0.445135  1 O  px                24      0.413745  5 H  s          
-    25      0.395320  5 H  s                 20     -0.341021  3 H  s          
-    21     -0.325835  3 H  s                  6     -0.240803  1 O  px         
-    18      0.184547  2 C  py         
+    17      1.660571  2 C  px                18      0.961299  2 C  py         
+    14      0.712968  2 C  px                20     -0.426504  3 H  s          
+    15      0.412735  2 C  py                21     -0.408906  3 H  s          
+     9     -0.387088  1 O  px                24      0.311764  5 H  s          
+    25      0.298900  5 H  s                 10     -0.224084  1 O  py         
 
- Vector   17  Occ=0.000000D+00  E= 8.417738D-01  Symmetry=a1
-              MO Center=  3.8D-18, -3.2D-17,  3.1D-01, r^2= 1.4D+00
+ Vector   17  Occ=0.000000D+00  E= 8.445177D-01  Symmetry=a1
+              MO Center=  4.4D-17,  3.7D-17,  3.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.070201  2 C  pz                19      1.039529  2 C  pz         
-    13      0.487648  2 C  s                  5     -0.388599  1 O  pz         
-    12     -0.319541  2 C  s                  2      0.284256  1 O  s          
-    21     -0.277870  3 H  s                 23     -0.277870  4 H  s          
-    25     -0.277870  5 H  s                  8     -0.243271  1 O  pz         
+    16      1.071626  2 C  pz                19      1.035504  2 C  pz         
+    13      0.500327  2 C  s                  5     -0.389924  1 O  pz         
+    12     -0.320847  2 C  s                 21     -0.281725  3 H  s          
+    23     -0.281725  4 H  s                 25     -0.281725  5 H  s          
+     2      0.277356  1 O  s                  8     -0.250322  1 O  pz         
 
 
  center of mass
  --------------
- x =  -0.00000000 y =  -0.00000000 z =  -0.20303074
+ x =  -0.00000000 y =  -0.00000000 z =  -0.20235835
 
  moments of inertia (a.u.)
  ------------------
-          69.896844995146           0.000000000000           0.000000000000
-           0.000000000000          69.896844995146           0.000000000000
-           0.000000000000           0.000000000000          10.981233637230
+          69.658532516199           0.000000000000           0.000000000000
+           0.000000000000          69.658532516199           0.000000000000
+           0.000000000000           0.000000000000          10.985624380617
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -4149,16 +3337,19 @@ task scf optimize
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     13.000000
 
-     1   1 0 0      0.000000      0.000000     -0.000000
+     1   1 0 0     -0.000000      0.000000     -0.000000
      1   0 1 0     -0.000000      0.000000     -0.000000
-     1   0 0 1      2.211463      0.000000      0.613597
+     1   0 0 1      2.205364      0.000000      0.622400
+
+     2   2 0 0    -11.854621      0.000000      5.450165
+     2   1 1 0     -0.000000      0.000000     -0.000000
+     2   1 0 1     -0.000000      0.000000     -0.000000
+     2   0 2 0    -11.854621      0.000000      5.450165
+     2   0 1 1     -0.000000      0.000000     -0.000000
+     2   0 0 2    -15.723403      0.000000     30.617165
 
-     2   2 0 0    -11.851708      0.000000      5.447986
-     2   1 1 0      0.000000      0.000000     -0.000000
-     2   1 0 1      0.000000      0.000000     -0.000000
-     2   0 2 0    -11.851708      0.000000      5.447986
-     2   0 1 1      0.000000      0.000000     -0.000000
-     2   0 0 2    -15.717356      0.000000     30.709027
+
+ Parallel integral file used       4 records with       0 large values
 
                               NWChem Gradients Module
                               -----------------------
@@ -4174,24 +3365,24 @@ task scf optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o       0.000000  -0.000000  -1.583359    0.000000   0.000000   0.000168
-   2 c       0.000000  -0.000000   1.108727   -0.000000   0.000000   0.001556
-   3 h       1.347589   1.347589   1.892949   -0.000097  -0.000097  -0.000575
-   4 h       0.493252  -1.840840   1.892949   -0.000035   0.000132  -0.000575
-   5 h      -1.840840   0.493252   1.892949    0.000132  -0.000035  -0.000575
+   1 o       0.000000   0.000000  -1.579940    0.000000   0.000000   0.000395
+   2 c       0.000000  -0.000000   1.105962    0.000000   0.000000   0.000264
+   3 h       1.347858   1.347858   1.892731   -0.000038  -0.000038  -0.000219
+   4 h       0.493350  -1.841208   1.892731   -0.000014   0.000052  -0.000219
+   5 h      -1.841208   0.493350   1.892731    0.000052  -0.000014  -0.000219
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.02   |       0.06   |
+                 |  CPU   |       0.01   |       0.05   |
                  ----------------------------------------
-                 |  WALL  |       0.02   |       0.06   |
+                 |  WALL  |       0.01   |       0.05   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4     -23.04687558 -8.3D-07  0.00035  0.00028  0.00110  0.00273      4.9
+@    3     -23.04298805 -3.1D-06  0.00039  0.00016  0.00119  0.00257      3.2
                                      ok       ok       ok           
 
 
@@ -4203,25 +3394,20 @@ task scf optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.42459   -0.00017
-    2 Stretch                  2     3                       1.09054   -0.00035
-    3 Stretch                  2     4                       1.09054   -0.00035
-    4 Stretch                  2     5                       1.09054   -0.00035
-    5 Bend                     1     2     3               112.36702   -0.00024
-    6 Bend                     1     2     4               112.36702   -0.00024
-    7 Bend                     1     2     5               112.36702   -0.00024
-    8 Bend                     3     2     4               106.42656    0.00026
-    9 Bend                     3     2     5               106.42656    0.00026
-   10 Bend                     4     2     5               106.42656    0.00026
+    1 Stretch                  1     2                       1.42132   -0.00039
+    2 Stretch                  2     3                       1.09124   -0.00013
+    3 Stretch                  2     4                       1.09124   -0.00013
+    4 Stretch                  2     5                       1.09124   -0.00013
+    5 Bend                     1     2     3               112.42841   -0.00009
+    6 Bend                     1     2     4               112.42841   -0.00009
+    7 Bend                     1     2     5               112.42841   -0.00009
+    8 Bend                     3     2     4               106.35892    0.00010
+    9 Bend                     3     2     5               106.35892    0.00010
+   10 Bend                     4     2     5               106.35892    0.00010
 
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
 
  solvent parameters
  solvname_short: h2o     
@@ -4236,29 +3422,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.720
-    2  4.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.00000000   -0.00000000   -1.58580696     1.720
-     2    0.00000000    0.00000000    1.10478562     2.000
-     3    1.34688839    1.34688839    1.89507845     1.300
-     4    0.49299537   -1.83988375    1.89507845     1.300
-     5   -1.83988375    0.49299537    1.89507845     1.300
+     1   -0.00000000    0.00000000   -1.58151423     1.720
+     2    0.00000000    0.00000000    1.10489429     2.000
+     3    1.34763449    1.34763449    1.89361132     1.300
+     4    0.49326846   -1.84090295    1.89361132     1.300
+     5   -1.84090295    0.49326846    1.89361132     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -4269,9 +3442,22 @@ task scf optimize
     4 (     15,     0 )       0
     5 (     15,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     64.042 angstrom**2
- molecular volume  =     36.238 angstrom**3
+ molecular surface =     63.993 angstrom**2
+ molecular volume  =     36.207 angstrom**3
  G(cav/disp)       =      1.180 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  1.720
+    2  4.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -4310,7 +3496,7 @@ task scf optimize
         e          14
 
 
- Forming initial guess at       4.9s
+ Forming initial guess at       3.3s
 
 
  Loading old vectors from job with title :
@@ -4333,7 +3519,7 @@ task scf optimize
     16 e          17 a1      
 
 
- Starting SCF solution at       4.9s
+ Starting SCF solution at       3.3s
 
 
 
@@ -4347,41 +3533,53 @@ task scf optimize
 
      COSMO gas phase
 
+ #quartets = 2.892D+03 #integrals = 1.727D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3co_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120037
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -22.9000183591  1.94D-01  1.04D-01      4.8
-                 2      -22.9057143855  1.04D-01  3.86D-02      4.8
-                 3      -22.9065933318  7.28D-03  2.52D-03      4.9
-                 4      -22.9066041539  1.90D-05  7.22D-06      4.9
+                 1      -22.9000913822  1.93D-01  1.04D-01      3.3
+                 2      -22.9057435777  1.04D-01  4.67D-02      3.3
+                 3      -22.9066240964  7.17D-03  2.57D-03      3.4
+                 4      -22.9066347155  1.89D-05  7.16D-06      3.4
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -23.0414745993  1.65D-01  8.70D-02      5.0
-                 2      -23.0465663395  3.16D-02  1.82D-02      5.0
-                 3      -23.0468473506  6.21D-03  3.43D-03      5.1
-                 4      -23.0468660590  1.18D-03  6.38D-04      5.2
-                 5      -23.0468683060  2.27D-04  1.22D-04      5.2
-                 6      -23.0468686897  4.37D-05  2.46D-05      5.3
+                 1      -23.0374506721  1.65D-01  8.70D-02      3.4
+                 2      -23.0427567546  3.15D-02  1.80D-02      3.5
+                 3      -23.0429795339  6.10D-03  3.36D-03      3.5
+                 4      -23.0429876167  1.15D-03  6.16D-04      3.6
+                 5      -23.0429879071  2.17D-04  1.16D-04      3.6
+                 6      -23.0429879175  4.15D-05  2.32D-05      3.7
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =       -22.9066041539
-                 sol phase energy =       -23.0468686897
- (electrostatic) solvation energy =         0.1402645359 (   88.02 kcal/mol)
+                 gas phase energy =       -22.9066347155
+                 sol phase energy =       -23.0429879175
+ (electrostatic) solvation energy =         0.1363532020 (   85.56 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -23.046868689729
-      One-electron energy =    -84.363329917547
-      Two-electron energy =     37.838505683573
- Nuclear repulsion energy =     20.184560474994
-             COSMO energy =      3.293395069250
+         Total SCF energy =    -23.042987917495
+      One-electron energy =    -84.389365994253
+      Two-electron energy =     37.852650752997
+ Nuclear repulsion energy =     20.202103102162
+             COSMO energy =      3.291624221599
 
-        Time for solution =      0.5s
+        Time for solution =      0.4s
 
 
 
@@ -4403,188 +3601,191 @@ task scf optimize
              -----------------
 
               1      
-    1   -1.2029
-    2   -0.8660
-    3   -0.5610
-    4   -0.5610
-    5   -0.4732
-    6   -0.3395
-    7   -0.3395
-    8    0.1915
-    9    0.2180
-   10    0.2180
-   11    0.2871
-   12    0.3586
-   13    0.3586
-   14    0.3959
-   15    0.8070
-   16    0.8070
-   17    0.8423
+    1   -1.2035
+    2   -0.8652
+    3   -0.5607
+    4   -0.5607
+    5   -0.4735
+    6   -0.3392
+    7   -0.3392
+    8    0.1918
+    9    0.2179
+   10    0.2179
+   11    0.2878
+   12    0.3592
+   13    0.3592
+   14    0.3967
+   15    0.8079
+   16    0.8079
+   17    0.8443
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.202881D+00  Symmetry=a1
-              MO Center=  1.5D-18,  4.7D-19, -5.0D-01, r^2= 6.7D-01
+ Vector    1  Occ=2.000000D+00  E=-1.203517D+00  Symmetry=a1
+              MO Center=  2.2D-18,  2.9D-18, -5.0D-01, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.458522  1 O  s                  1     -0.395870  1 O  s          
-    12     -0.228508  2 C  s          
+     2      0.458355  1 O  s                  1     -0.395804  1 O  s          
+    12     -0.228813  2 C  s          
 
- Vector    2  Occ=2.000000D+00  E=-8.660474D-01  Symmetry=a1
-              MO Center=  1.6D-17,  1.2D-18,  5.9D-01, r^2= 1.4D+00
+ Vector    2  Occ=2.000000D+00  E=-8.651916D-01  Symmetry=a1
+              MO Center= -2.0D-18, -7.9D-18,  5.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.427285  2 C  s                  2      0.277822  1 O  s          
-    13     -0.193738  2 C  s                  1     -0.186121  1 O  s          
-    20     -0.150698  3 H  s                 22     -0.150698  4 H  s          
-    24     -0.150698  5 H  s          
+    12      0.427225  2 C  s                  2      0.277713  1 O  s          
+    13     -0.193812  2 C  s                  1     -0.186154  1 O  s          
+    20     -0.150629  3 H  s                 22     -0.150629  4 H  s          
+    24     -0.150629  5 H  s          
 
- Vector    3  Occ=2.000000D+00  E=-5.610053D-01  Symmetry=e
-              MO Center=  1.7D-01,  8.0D-02,  5.2D-01, r^2= 1.5D+00
+ Vector    3  Occ=2.000000D+00  E=-5.606847D-01  Symmetry=e
+              MO Center= -9.2D-02, -1.6D-01,  5.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.335765  2 C  py                20     -0.249504  3 H  s          
-    14      0.235711  2 C  px                21     -0.185615  3 H  s          
-     4     -0.175436  1 O  py                18     -0.170244  2 C  py         
-    22      0.162583  4 H  s          
+    15      0.326846  2 C  py                14     -0.247631  2 C  px         
+    22      0.234316  4 H  s                 24     -0.199758  5 H  s          
+    23      0.174381  4 H  s                  4     -0.171742  1 O  py         
+    18     -0.165223  2 C  py         
 
- Vector    4  Occ=2.000000D+00  E=-5.610053D-01  Symmetry=e
-              MO Center= -1.7D-01, -8.0D-02,  5.2D-01, r^2= 1.5D+00
+ Vector    4  Occ=2.000000D+00  E=-5.606847D-01  Symmetry=e
+              MO Center=  9.2D-02,  1.6D-01,  5.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.335765  2 C  px                24      0.237919  5 H  s          
-    15     -0.235711  2 C  py                22     -0.194235  4 H  s          
-    25      0.176996  5 H  s                  3     -0.175436  1 O  px         
-    17     -0.170244  2 C  px         
+    14      0.326846  2 C  px                20     -0.250613  3 H  s          
+    15      0.247631  2 C  py                21     -0.186510  3 H  s          
+     3     -0.171742  1 O  px                17     -0.165223  2 C  px         
+    24      0.155234  5 H  s          
 
- Vector    5  Occ=2.000000D+00  E=-4.732380D-01  Symmetry=a1
-              MO Center= -2.1D-18, -2.7D-18, -5.0D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-4.735353D-01  Symmetry=a1
+              MO Center= -3.2D-18, -2.6D-18, -4.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.450528  1 O  pz                16      0.370199  2 C  pz         
-     8      0.357684  1 O  pz                 2     -0.202885  1 O  s          
+     5      0.451005  1 O  pz                16      0.370176  2 C  pz         
+     8      0.357687  1 O  pz                 2     -0.202874  1 O  s          
 
- Vector    6  Occ=2.000000D+00  E=-3.394912D-01  Symmetry=e
-              MO Center=  4.2D-02,  5.4D-02, -5.4D-01, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-3.392097D-01  Symmetry=e
+              MO Center=  3.0D-02, -6.2D-02, -5.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.407444  1 O  px                 4      0.356933  1 O  py         
-     6      0.355432  1 O  px                 7      0.311368  1 O  py         
-    21     -0.261445  3 H  s                 20     -0.161054  3 H  s          
+     4      0.533710  1 O  py                 7      0.466054  1 O  py         
+    23      0.261358  4 H  s                 10      0.169847  1 O  py         
+    22      0.161156  4 H  s                 15      0.152853  2 C  py         
+    21     -0.152596  3 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-3.394912D-01  Symmetry=e
-              MO Center= -4.2D-02, -5.4D-02, -5.4D-01, r^2= 1.5D+00
+ Vector    7  Occ=2.000000D+00  E=-3.392097D-01  Symmetry=e
+              MO Center= -3.0D-02,  6.2D-02, -5.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.407444  1 O  py                 3     -0.356933  1 O  px         
-     7      0.355432  1 O  py                 6     -0.311368  1 O  px         
-    23      0.235056  4 H  s                 25     -0.217780  5 H  s          
+     3      0.533710  1 O  px                 6      0.466054  1 O  px         
+    25      0.238997  5 H  s                 21     -0.213689  3 H  s          
+     9      0.169847  1 O  px                14      0.152853  2 C  px         
 
- Vector    8  Occ=0.000000D+00  E= 1.914871D-01  Symmetry=a1
-              MO Center=  4.6D-18, -3.9D-17, -2.1D+00, r^2= 4.1D+00
+ Vector    8  Occ=0.000000D+00  E= 1.917603D-01  Symmetry=a1
+              MO Center= -3.5D-17, -5.1D-17, -2.1D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.420667  1 O  pz                13     -0.646807  2 C  s          
-     2      0.529942  1 O  s                 19      0.327216  2 C  pz         
-    21     -0.166848  3 H  s                 23     -0.166848  4 H  s          
-    25     -0.166848  5 H  s          
+    11      1.421300  1 O  pz                13     -0.641890  2 C  s          
+     2      0.530431  1 O  s                 19      0.327628  2 C  pz         
+    21     -0.169561  3 H  s                 23     -0.169561  4 H  s          
+    25     -0.169561  5 H  s          
 
- Vector    9  Occ=0.000000D+00  E= 2.180473D-01  Symmetry=e
-              MO Center= -7.0D-02,  5.3D-02, -9.6D-01, r^2= 5.9D+00
+ Vector    9  Occ=0.000000D+00  E= 2.179017D-01  Symmetry=e
+              MO Center= -2.0D-02,  8.5D-02, -9.6D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.229030  1 O  px                17     -0.597389  2 C  px         
-    25     -0.351697  5 H  s                  6     -0.339852  1 O  px         
-    21      0.235913  3 H  s                  3     -0.160635  1 O  px         
+     9      1.185865  1 O  px                17     -0.575925  2 C  px         
+    10      0.335423  1 O  py                 6     -0.327553  1 O  px         
+    21      0.310984  3 H  s                 25     -0.306050  5 H  s          
+    18     -0.162901  2 C  py                 3     -0.155148  1 O  px         
 
- Vector   10  Occ=0.000000D+00  E= 2.180473D-01  Symmetry=e
-              MO Center=  7.0D-02, -5.3D-02, -9.6D-01, r^2= 5.9D+00
+ Vector   10  Occ=0.000000D+00  E= 2.179017D-01  Symmetry=e
+              MO Center=  2.0D-02, -8.5D-02, -9.6D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.229030  1 O  py                18     -0.597389  2 C  py         
-     7     -0.339852  1 O  py                23     -0.339257  4 H  s          
-    21      0.269901  3 H  s                  4     -0.160635  1 O  py         
+    10      1.185865  1 O  py                18     -0.575925  2 C  py         
+    23     -0.356245  4 H  s                  9     -0.335423  1 O  px         
+     7     -0.327553  1 O  py                25      0.182396  5 H  s          
+    21      0.173849  3 H  s                 17      0.162901  2 C  px         
+     4     -0.155148  1 O  py         
 
- Vector   11  Occ=0.000000D+00  E= 2.871411D-01  Symmetry=a1
-              MO Center= -6.2D-16, -2.2D-16,  8.7D-01, r^2= 3.6D+00
+ Vector   11  Occ=0.000000D+00  E= 2.878430D-01  Symmetry=a1
+              MO Center=  2.6D-16,  6.1D-16,  8.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      2.575211  2 C  s                 21     -1.517036  3 H  s          
-    23     -1.517036  4 H  s                 25     -1.517036  5 H  s          
-    19      1.206865  2 C  pz                 2      0.307045  1 O  s          
-    12     -0.258189  2 C  s                 11      0.201664  1 O  pz         
-    16     -0.202589  2 C  pz         
+    13      2.576712  2 C  s                 21     -1.516398  3 H  s          
+    23     -1.516398  4 H  s                 25     -1.516398  5 H  s          
+    19      1.201023  2 C  pz                 2      0.303627  1 O  s          
+    12     -0.258439  2 C  s                 16     -0.202726  2 C  pz         
+    11      0.200456  1 O  pz         
 
- Vector   12  Occ=0.000000D+00  E= 3.586496D-01  Symmetry=e
-              MO Center= -3.0D-01,  6.6D-02,  8.2D-01, r^2= 3.4D+00
+ Vector   12  Occ=0.000000D+00  E= 3.591900D-01  Symmetry=e
+              MO Center= -2.1D-01,  2.3D-01,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      2.019273  5 H  s                 17      1.527909  2 C  px         
-    23     -1.052082  4 H  s                 21     -0.967191  3 H  s          
-    18     -0.449410  2 C  py                 6     -0.371464  1 O  px         
-    14     -0.312534  2 C  px                 9      0.277938  1 O  px         
-     3     -0.152220  1 O  px         
+    25      1.937674  5 H  s                 17      1.593351  2 C  px         
+    21     -1.465138  3 H  s                 23     -0.472536  4 H  s          
+     6     -0.387664  1 O  px                14     -0.326010  2 C  px         
+     9      0.289435  1 O  px                 3     -0.158501  1 O  px         
 
- Vector   13  Occ=0.000000D+00  E= 3.586496D-01  Symmetry=e
-              MO Center=  3.0D-01, -6.6D-02,  8.2D-01, r^2= 3.4D+00
+ Vector   13  Occ=0.000000D+00  E= 3.591900D-01  Symmetry=e
+              MO Center=  2.1D-01, -2.3D-01,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.773248  3 H  s                 23     -1.724236  4 H  s          
-    18     -1.527909  2 C  py                17     -0.449410  2 C  px         
-     7      0.371464  1 O  py                15      0.312534  2 C  py         
-    10     -0.277938  1 O  py                 4      0.152220  1 O  py         
+    23      1.964614  4 H  s                 18      1.593351  2 C  py         
+    21     -1.391535  3 H  s                 25     -0.573079  5 H  s          
+     7     -0.387664  1 O  py                15     -0.326010  2 C  py         
+    10      0.289435  1 O  py                 4     -0.158501  1 O  py         
 
- Vector   14  Occ=0.000000D+00  E= 3.959138D-01  Symmetry=a1
-              MO Center= -4.1D-16,  4.2D-17,  4.1D-01, r^2= 3.5D+00
+ Vector   14  Occ=0.000000D+00  E= 3.967221D-01  Symmetry=a1
+              MO Center= -2.7D-17, -3.3D-16,  4.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.582305  2 C  s                 19     -1.115108  2 C  pz         
-     2     -1.056757  1 O  s                  8     -0.810071  1 O  pz         
-    11      0.562353  1 O  pz                21     -0.563805  3 H  s          
-    23     -0.563805  4 H  s                 25     -0.563805  5 H  s          
-     5     -0.289680  1 O  pz                12     -0.226953  2 C  s          
+    13      1.582594  2 C  s                 19     -1.122032  2 C  pz         
+     2     -1.062510  1 O  s                  8     -0.809425  1 O  pz         
+    11      0.561909  1 O  pz                21     -0.562355  3 H  s          
+    23     -0.562355  4 H  s                 25     -0.562355  5 H  s          
+     5     -0.288338  1 O  pz                12     -0.226738  2 C  s          
 
- Vector   15  Occ=0.000000D+00  E= 8.070488D-01  Symmetry=e
-              MO Center=  2.3D-01,  1.9D-02,  4.8D-01, r^2= 2.6D+00
+ Vector   15  Occ=0.000000D+00  E= 8.079306D-01  Symmetry=e
+              MO Center=  3.9D-02,  2.2D-01,  4.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.737239  2 C  px                18     -0.806965  2 C  py         
-    14      0.746758  2 C  px                24      0.435329  5 H  s          
-    25      0.414480  5 H  s                  9     -0.406243  1 O  px         
-    15     -0.346877  2 C  py                22     -0.283567  4 H  s          
-    23     -0.269986  4 H  s                  6     -0.219268  1 O  px         
+    18      1.703046  2 C  py                17     -0.882180  2 C  px         
+    15      0.731557  2 C  py                22      0.431243  4 H  s          
+    23      0.412733  4 H  s                 10     -0.397222  1 O  py         
+    14     -0.378948  2 C  px                24     -0.297626  5 H  s          
+    25     -0.284851  5 H  s                  7     -0.215974  1 O  py         
 
- Vector   16  Occ=0.000000D+00  E= 8.070488D-01  Symmetry=e
-              MO Center= -2.3D-01, -1.9D-02,  4.8D-01, r^2= 2.6D+00
+ Vector   16  Occ=0.000000D+00  E= 8.079306D-01  Symmetry=e
+              MO Center= -3.9D-02, -2.2D-01,  4.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.737239  2 C  py                17      0.806965  2 C  px         
-    15      0.746758  2 C  py                20     -0.415055  3 H  s          
-    10     -0.406243  1 O  py                21     -0.395176  3 H  s          
-    14      0.346877  2 C  px                22      0.338958  4 H  s          
-    23      0.322724  4 H  s                  7     -0.219268  1 O  py         
+    17      1.703046  2 C  px                18      0.882180  2 C  py         
+    14      0.731557  2 C  px                20     -0.420813  3 H  s          
+    21     -0.402750  3 H  s                  9     -0.397222  1 O  px         
+    15      0.378948  2 C  py                24      0.326122  5 H  s          
+    25      0.312124  5 H  s                  6     -0.215974  1 O  px         
 
- Vector   17  Occ=0.000000D+00  E= 8.422658D-01  Symmetry=a1
-              MO Center= -5.4D-17, -1.7D-17,  3.1D-01, r^2= 1.4D+00
+ Vector   17  Occ=0.000000D+00  E= 8.442823D-01  Symmetry=a1
+              MO Center=  3.3D-17,  2.7D-17,  3.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.069928  2 C  pz                19      1.041569  2 C  pz         
-    13      0.486707  2 C  s                  5     -0.389382  1 O  pz         
-    12     -0.322195  2 C  s                  2      0.284763  1 O  s          
-    21     -0.278593  3 H  s                 23     -0.278593  4 H  s          
-    25     -0.278593  5 H  s                  8     -0.243928  1 O  pz         
+    16      1.071265  2 C  pz                19      1.037039  2 C  pz         
+    13      0.498038  2 C  s                  5     -0.389999  1 O  pz         
+    12     -0.321556  2 C  s                 21     -0.281398  3 H  s          
+    23     -0.281398  4 H  s                 25     -0.281398  5 H  s          
+     2      0.278724  1 O  s                  8     -0.249303  1 O  pz         
 
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.20560999
+ x =   0.00000000 y =   0.00000000 z =  -0.20349737
 
  moments of inertia (a.u.)
  ------------------
-          69.902222144255          -0.000000000000          -0.000000000000
-          -0.000000000000          69.902222144255           0.000000000000
-          -0.000000000000           0.000000000000          10.969822322166
+          69.703710583010           0.000000000000          -0.000000000000
+           0.000000000000          69.703710583010          -0.000000000000
+          -0.000000000000          -0.000000000000          10.981979112579
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -4605,25 +3806,28 @@ task scf optimize
      0   0 0 0     -1.000000      0.000000     13.000000
 
      1   1 0 0      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000     -0.000000
-     1   0 0 1      2.209914      0.000000      0.589536
+     1   0 1 0     -0.000000      0.000000      0.000000
+     1   0 0 1      2.206127      0.000000      0.611326
 
-     2   2 0 0    -11.856983      0.000000      5.442325
-     2   1 1 0      0.000000      0.000000      0.000000
+     2   2 0 0    -11.856692      0.000000      5.448356
+     2   1 1 0     -0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0    -11.856983      0.000000      5.442325
-     2   0 1 1      0.000000      0.000000     -0.000000
-     2   0 0 2    -15.722251      0.000000     30.744874
+     2   0 2 0    -11.856692      0.000000      5.448356
+     2   0 1 1      0.000000      0.000000      0.000000
+     2   0 0 2    -15.726561      0.000000     30.647581
+
+
+ Parallel integral file used       4 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-9.8D-06 hess= 1.7D-05 energy=    -23.046869 mode=bracket 
- new step= 0.29                   predicted energy=    -23.046877
+     step= 1.00 grad=-1.4D-06 hess= 1.6D-06 energy=    -23.042988 mode=bracket 
+ new step= 0.46                   predicted energy=    -23.042988
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
 
           --------
-          Step   5
+          Step   4
           --------
 
 
@@ -4634,11 +3838,11 @@ task scf optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000    -0.00000000    -0.00000000    -0.83825890
-    2 c                    6.0000     0.00000000     0.00000000     0.58609952
-    3 h                    1.0000     0.71300488     0.71300488     1.00203701
-    4 h                    1.0000     0.26097790    -0.97398278     1.00203701
-    5 h                    1.0000    -0.97398278     0.26097790     1.00203701
+    1 o                    8.0000    -0.00000000    -0.00000000    -0.83644990
+    2 c                    6.0000     0.00000000     0.00000000     0.58499124
+    3 h                    1.0000     0.71320173     0.71320173     1.00180344
+    4 h                    1.0000     0.26104995    -0.97425168     1.00180344
+    5 h                    1.0000    -0.97425168     0.26104995     1.00180344
 
       Atomic Mass 
       ----------- 
@@ -4648,13 +3852,13 @@ task scf optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      33.5267925798
+ Effective nuclear repulsion energy (a.u.)      33.5631943724
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -0.3465058812
+     0.0000000000     0.0000000000    -0.3330480791
 
       Symmetry information
       --------------------
@@ -4682,29 +3886,16 @@ task scf optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.720
-    2  4.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.00000000   -0.00000000   -1.58407963     1.720
-     2    0.00000000    0.00000000    1.10756750     2.000
-     3    1.34738386    1.34738386    1.89357538     1.300
-     4    0.49317672   -1.84056058    1.89357538     1.300
-     5   -1.84056058    0.49317672    1.89357538     1.300
+     1   -0.00000000   -0.00000000   -1.58066112     1.720
+     2    0.00000000    0.00000000    1.10547314     2.000
+     3    1.34775584    1.34775584    1.89313399     1.300
+     4    0.49331287   -1.84106871    1.89313399     1.300
+     5   -1.84106871    0.49331287    1.89313399     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -4715,9 +3906,22 @@ task scf optimize
     4 (     15,     0 )       0
     5 (     15,     0 )       0
  number of -cosmo- surface points =       94
- molecular surface =     64.003 angstrom**2
- molecular volume  =     36.216 angstrom**3
+ molecular surface =     63.979 angstrom**2
+ molecular volume  =     36.199 angstrom**3
  G(cav/disp)       =      1.180 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  1.720
+    2  4.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -4756,7 +3960,7 @@ task scf optimize
         e          14
 
 
- Forming initial guess at       5.4s
+ Forming initial guess at       3.7s
 
 
  Loading old vectors from job with title :
@@ -4779,7 +3983,7 @@ task scf optimize
     16 e          17 a1      
 
 
- Starting SCF solution at       5.4s
+ Starting SCF solution at       3.7s
 
 
 
@@ -4793,41 +3997,53 @@ task scf optimize
 
      COSMO gas phase
 
+ #quartets = 2.892D+03 #integrals = 1.727D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3co_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120037
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -22.9000638972  1.92D-01  1.05D-01      5.4
-                 2      -22.9056470478  1.05D-01  4.67D-02      5.4
-                 3      -22.9065285102  7.12D-03  2.42D-03      5.4
-                 4      -22.9065390504  1.86D-05  6.37D-06      5.5
+                 1      -22.9001085889  1.93D-01  1.04D-01      3.8
+                 2      -22.9057349461  1.04D-01  3.70D-02      3.8
+                 3      -22.9066125186  7.10D-03  2.56D-03      3.8
+                 4      -22.9066229843  1.87D-05  7.12D-06      3.9
      COSMO solvation phase
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1      -23.0414761185  1.65D-01  8.72D-02      5.5
-                 2      -23.0465727933  3.16D-02  1.82D-02      5.6
-                 3      -23.0468532834  6.20D-03  3.43D-03      5.6
-                 4      -23.0468719346  1.18D-03  6.37D-04      5.7
-                 5      -23.0468741720  2.25D-04  1.21D-04      5.8
-                 6      -23.0468745538  4.35D-05  2.45D-05      5.8
+                 1      -23.0374518086  1.65D-01  8.70D-02      3.9
+                 2      -23.0427572807  3.14D-02  1.80D-02      3.9
+                 3      -23.0429797983  6.10D-03  3.35D-03      4.0
+                 4      -23.0429878636  1.15D-03  6.15D-04      4.0
+                 5      -23.0429881531  2.17D-04  1.16D-04      4.1
+                 6      -23.0429881634  4.14D-05  2.31D-05      4.1
  
                   COSMO solvation results
                   -----------------------
  
-                 gas phase energy =       -22.9065390504
-                 sol phase energy =       -23.0468745538
- (electrostatic) solvation energy =         0.1403355033 (   88.06 kcal/mol)
+                 gas phase energy =       -22.9066229843
+                 sol phase energy =       -23.0429881634
+ (electrostatic) solvation energy =         0.1363651791 (   85.57 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =    -23.046874553780
-      One-electron energy =    -84.368019263688
-      Two-electron energy =     37.841095191920
- Nuclear repulsion energy =     20.186384099118
-             COSMO energy =      3.293665418869
+         Total SCF energy =    -23.042988163400
+      One-electron energy =    -84.394891099201
+      Two-electron energy =     37.855344922520
+ Nuclear repulsion energy =     20.204867061698
+             COSMO energy =      3.291690951582
 
-        Time for solution =      0.5s
+        Time for solution =      0.4s
 
 
 
@@ -4849,192 +4065,193 @@ task scf optimize
              -----------------
 
               1      
-    1   -1.2026
-    2   -0.8660
-    3   -0.5613
-    4   -0.5613
-    5   -0.4728
-    6   -0.3394
-    7   -0.3394
-    8    0.1915
-    9    0.2181
-   10    0.2181
-   11    0.2872
-   12    0.3587
-   13    0.3587
-   14    0.3960
-   15    0.8067
-   16    0.8067
-   17    0.8419
+    1   -1.2036
+    2   -0.8651
+    3   -0.5608
+    4   -0.5608
+    5   -0.4735
+    6   -0.3392
+    7   -0.3392
+    8    0.1918
+    9    0.2179
+   10    0.2179
+   11    0.2879
+   12    0.3592
+   13    0.3592
+   14    0.3968
+   15    0.8079
+   16    0.8079
+   17    0.8444
 
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.202621D+00  Symmetry=a1
-              MO Center= -2.0D-18, -2.8D-18, -5.0D-01, r^2= 6.7D-01
+ Vector    1  Occ=2.000000D+00  E=-1.203562D+00  Symmetry=a1
+              MO Center=  2.1D-18,  5.9D-18, -5.0D-01, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.458561  1 O  s                  1     -0.395797  1 O  s          
-    12     -0.228531  2 C  s          
+     2      0.458293  1 O  s                  1     -0.395763  1 O  s          
+    12     -0.228889  2 C  s          
 
- Vector    2  Occ=2.000000D+00  E=-8.660353D-01  Symmetry=a1
-              MO Center=  4.9D-18,  8.3D-18,  5.9D-01, r^2= 1.4D+00
+ Vector    2  Occ=2.000000D+00  E=-8.651476D-01  Symmetry=a1
+              MO Center= -9.8D-18, -3.5D-18,  5.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.427434  2 C  s                  2      0.278215  1 O  s          
-    13     -0.193410  2 C  s                  1     -0.186355  1 O  s          
-    20     -0.150716  3 H  s                 22     -0.150716  4 H  s          
-    24     -0.150716  5 H  s          
+    12      0.427234  2 C  s                  2      0.277862  1 O  s          
+    13     -0.193724  2 C  s                  1     -0.186233  1 O  s          
+    20     -0.150635  3 H  s                 22     -0.150635  4 H  s          
+    24     -0.150635  5 H  s          
 
- Vector    3  Occ=2.000000D+00  E=-5.612827D-01  Symmetry=e
-              MO Center=  1.9D-01,  8.1D-03,  5.2D-01, r^2= 1.5D+00
+ Vector    3  Occ=2.000000D+00  E=-5.607780D-01  Symmetry=e
+              MO Center=  1.7D-01,  7.6D-02,  5.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.375747  2 C  py                20     -0.236290  3 H  s          
-    22      0.197805  4 H  s                  4     -0.195677  1 O  py         
-    18     -0.190330  2 C  py                21     -0.175541  3 H  s          
-    14      0.165176  2 C  px         
+    15      0.337874  2 C  py                20     -0.248795  3 H  s          
+    14      0.232419  2 C  px                21     -0.185080  3 H  s          
+     4     -0.177477  1 O  py                18     -0.170755  2 C  py         
+    22      0.164240  4 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.612827D-01  Symmetry=e
-              MO Center= -1.9D-01, -8.1D-03,  5.2D-01, r^2= 1.5D+00
+ Vector    4  Occ=2.000000D+00  E=-5.607780D-01  Symmetry=e
+              MO Center= -1.7D-01, -7.6D-02,  5.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.375747  2 C  px                24      0.250625  5 H  s          
-     3     -0.195677  1 O  px                17     -0.190330  2 C  px         
-    25      0.186190  5 H  s                 15     -0.165176  2 C  py         
-    22     -0.158641  4 H  s          
+    14      0.337874  2 C  px                24      0.238466  5 H  s          
+    15     -0.232419  2 C  py                22     -0.192460  4 H  s          
+     3     -0.177477  1 O  px                25      0.177396  5 H  s          
+    17     -0.170755  2 C  px         
 
- Vector    5  Occ=2.000000D+00  E=-4.728070D-01  Symmetry=a1
-              MO Center=  7.7D-18, -1.8D-18, -4.9D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-4.734956D-01  Symmetry=a1
+              MO Center=  1.5D-18,  5.8D-18, -4.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.450517  1 O  pz                16      0.370220  2 C  pz         
-     8      0.357862  1 O  pz                 2     -0.202539  1 O  s          
+     5      0.451035  1 O  pz                16      0.370194  2 C  pz         
+     8      0.357719  1 O  pz                 2     -0.202822  1 O  s          
 
- Vector    6  Occ=2.000000D+00  E=-3.394430D-01  Symmetry=e
-              MO Center=  6.2D-02, -2.8D-02, -5.4D-01, r^2= 1.5D+00
+ Vector    6  Occ=2.000000D+00  E=-3.391695D-01  Symmetry=e
+              MO Center=  3.8D-02,  5.8D-02, -5.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.532922  1 O  py                 7      0.464848  1 O  py         
-    23      0.236142  4 H  s                 21     -0.215363  3 H  s          
-    10      0.169016  1 O  py                15      0.151667  2 C  py         
+     3      0.420298  1 O  px                 6      0.367039  1 O  px         
+     4      0.340790  1 O  py                 7      0.297606  1 O  py         
+    21     -0.261148  3 H  s                 20     -0.161021  3 H  s          
+    25      0.154200  5 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-3.394430D-01  Symmetry=e
-              MO Center= -6.2D-02,  2.8D-02, -5.4D-01, r^2= 1.5D+00
+ Vector    7  Occ=2.000000D+00  E=-3.391695D-01  Symmetry=e
+              MO Center= -3.8D-02, -5.8D-02, -5.3D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.532922  1 O  px                 6      0.464848  1 O  px         
-    25      0.260677  5 H  s                  9      0.169016  1 O  px         
-    24      0.160582  5 H  s                 14      0.151667  2 C  px         
+     4      0.420298  1 O  py                 7      0.367039  1 O  py         
+     3     -0.340790  1 O  px                 6     -0.297606  1 O  px         
+    23      0.239801  4 H  s                 25     -0.212520  5 H  s          
 
- Vector    8  Occ=0.000000D+00  E= 1.914607D-01  Symmetry=a1
-              MO Center=  1.2D-16,  1.5D-16, -2.1D+00, r^2= 4.1D+00
+ Vector    8  Occ=0.000000D+00  E= 1.917618D-01  Symmetry=a1
+              MO Center=  3.9D-17,  4.3D-17, -2.1D+00, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.420905  1 O  pz                13     -0.642991  2 C  s          
-     2      0.529684  1 O  s                 19      0.328135  2 C  pz         
-    21     -0.168592  3 H  s                 23     -0.168592  4 H  s          
-    25     -0.168592  5 H  s          
+    11      1.421430  1 O  pz                13     -0.640687  2 C  s          
+     2      0.530331  1 O  s                 19      0.327646  2 C  pz         
+    21     -0.170105  3 H  s                 23     -0.170105  4 H  s          
+    25     -0.170105  5 H  s          
 
- Vector    9  Occ=0.000000D+00  E= 2.180916D-01  Symmetry=e
-              MO Center=  2.1D-02, -8.5D-02, -9.6D-01, r^2= 5.9D+00
+ Vector    9  Occ=0.000000D+00  E= 2.179007D-01  Symmetry=e
+              MO Center= -5.9D-02, -6.4D-02, -9.6D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.186522  1 O  py                18     -0.576609  2 C  py         
-    23     -0.358327  4 H  s                  9     -0.330252  1 O  px         
-     7     -0.328511  1 O  py                25      0.182163  5 H  s          
-    21      0.176164  3 H  s                 17      0.160491  2 C  px         
-     4     -0.155282  1 O  py         
+    10     -0.888585  1 O  py                 9      0.853896  1 O  px         
+    18      0.431564  2 C  py                17     -0.414716  2 C  px         
+    23      0.312009  4 H  s                 25     -0.304918  5 H  s          
+     7      0.245453  1 O  py                 6     -0.235871  1 O  px         
 
- Vector   10  Occ=0.000000D+00  E= 2.180916D-01  Symmetry=e
-              MO Center= -2.1D-02,  8.5D-02, -9.6D-01, r^2= 5.9D+00
+ Vector   10  Occ=0.000000D+00  E= 2.179007D-01  Symmetry=e
+              MO Center=  5.9D-02,  6.4D-02, -9.6D-01, r^2= 5.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.186522  1 O  px                17     -0.576609  2 C  px         
-    10      0.330252  1 O  py                 6     -0.328511  1 O  px         
-    21      0.312052  3 H  s                 25     -0.308589  5 H  s          
-    18     -0.160491  2 C  py                 3     -0.155282  1 O  px         
+     9      0.888585  1 O  px                10      0.853896  1 O  py         
+    17     -0.431564  2 C  px                18     -0.414716  2 C  py         
+    21      0.356183  3 H  s                  6     -0.245453  1 O  px         
+     7     -0.235871  1 O  py                25     -0.184232  5 H  s          
+    23     -0.171950  4 H  s          
 
- Vector   11  Occ=0.000000D+00  E= 2.872122D-01  Symmetry=a1
-              MO Center= -4.2D-16, -1.2D-17,  8.7D-01, r^2= 3.6D+00
+ Vector   11  Occ=0.000000D+00  E= 2.878656D-01  Symmetry=a1
+              MO Center=  4.9D-16, -1.9D-16,  8.7D-01, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      2.574230  2 C  s                 21     -1.515172  3 H  s          
-    23     -1.515172  4 H  s                 25     -1.515172  5 H  s          
-    19      1.203210  2 C  pz                 2      0.306230  1 O  s          
-    12     -0.258041  2 C  s                 16     -0.202564  2 C  pz         
-    11      0.198631  1 O  pz         
+    13      2.576445  2 C  s                 21     -1.515942  3 H  s          
+    23     -1.515942  4 H  s                 25     -1.515942  5 H  s          
+    19      1.200120  2 C  pz                 2      0.303493  1 O  s          
+    12     -0.258407  2 C  s                 16     -0.202712  2 C  pz         
+    11      0.199703  1 O  pz         
 
- Vector   12  Occ=0.000000D+00  E= 3.586815D-01  Symmetry=e
-              MO Center= -3.0D-01, -8.6D-02,  8.2D-01, r^2= 3.4D+00
+ Vector   12  Occ=0.000000D+00  E= 3.592201D-01  Symmetry=e
+              MO Center= -2.8D-01, -1.4D-01,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      1.949043  5 H  s                 23     -1.443573  4 H  s          
-    17      1.374196  2 C  px                18     -0.810431  2 C  py         
-    21     -0.505470  3 H  s                  6     -0.333174  1 O  px         
-    14     -0.280191  2 C  px                 9      0.250115  1 O  px         
-     7      0.196489  1 O  py                15      0.165242  2 C  py         
+    25      1.893550  5 H  s                 23     -1.559633  4 H  s          
+    17      1.298374  2 C  px                18     -0.925847  2 C  py         
+    21     -0.333917  3 H  s                  6     -0.315776  1 O  px         
+    14     -0.265425  2 C  px                 9      0.235925  1 O  px         
+     7      0.225174  1 O  py                15      0.189270  2 C  py         
 
- Vector   13  Occ=0.000000D+00  E= 3.586815D-01  Symmetry=e
-              MO Center=  3.0D-01,  8.6D-02,  8.2D-01, r^2= 3.4D+00
+ Vector   13  Occ=0.000000D+00  E= 3.592201D-01  Symmetry=e
+              MO Center=  2.8D-01,  1.4D-01,  8.2D-01, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      1.958728  3 H  s                 23     -1.417114  4 H  s          
-    18     -1.374196  2 C  py                17     -0.810431  2 C  px         
-    25     -0.541614  5 H  s                  7      0.333174  1 O  py         
-    15      0.280191  2 C  py                10     -0.250115  1 O  py         
-     6      0.196489  1 O  px                14      0.165242  2 C  px         
+    21      1.993696  3 H  s                 18     -1.298374  2 C  py         
+    23     -1.286029  4 H  s                 17     -0.925847  2 C  px         
+    25     -0.707667  5 H  s                  7      0.315776  1 O  py         
+    15      0.265425  2 C  py                10     -0.235925  1 O  py         
+     6      0.225174  1 O  px                14      0.189270  2 C  px         
 
- Vector   14  Occ=0.000000D+00  E= 3.960364D-01  Symmetry=a1
-              MO Center=  2.1D-16,  6.2D-16,  4.1D-01, r^2= 3.5D+00
+ Vector   14  Occ=0.000000D+00  E= 3.968174D-01  Symmetry=a1
+              MO Center= -4.0D-16,  4.4D-16,  4.2D-01, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.589915  2 C  s                 19     -1.112439  2 C  pz         
-     2     -1.055191  1 O  s                  8     -0.810001  1 O  pz         
-    21     -0.569446  3 H  s                 23     -0.569446  4 H  s          
-    25     -0.569446  5 H  s                 11      0.563387  1 O  pz         
-     5     -0.289948  1 O  pz                12     -0.228209  2 C  s          
+    13      1.585310  2 C  s                 19     -1.121893  2 C  pz         
+     2     -1.062830  1 O  s                  8     -0.809325  1 O  pz         
+    11      0.562038  1 O  pz                21     -0.563858  3 H  s          
+    23     -0.563858  4 H  s                 25     -0.563858  5 H  s          
+     5     -0.288243  1 O  pz                12     -0.226959  2 C  s          
 
- Vector   15  Occ=0.000000D+00  E= 8.066899D-01  Symmetry=e
-              MO Center=  2.3D-01, -2.8D-02,  4.8D-01, r^2= 2.6D+00
+ Vector   15  Occ=0.000000D+00  E= 8.078685D-01  Symmetry=e
+              MO Center=  1.0D-01, -2.0D-01,  4.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.812635  2 C  px                14      0.778561  2 C  px         
-    18     -0.621816  2 C  py                24      0.440791  5 H  s          
-     9     -0.423215  1 O  px                25      0.420728  5 H  s          
-    15     -0.267082  2 C  py                22     -0.246649  4 H  s          
-    23     -0.235423  4 H  s                  6     -0.228793  1 O  px         
+    17      1.894399  2 C  px                14      0.813542  2 C  px         
+     9     -0.441713  1 O  px                24      0.403071  5 H  s          
+    25      0.386133  5 H  s                 20     -0.357471  3 H  s          
+    21     -0.342449  3 H  s                 18      0.302456  2 C  py         
+     6     -0.240331  1 O  px         
 
- Vector   16  Occ=0.000000D+00  E= 8.066899D-01  Symmetry=e
-              MO Center= -2.3D-01,  2.8D-02,  4.8D-01, r^2= 2.6D+00
+ Vector   16  Occ=0.000000D+00  E= 8.078685D-01  Symmetry=e
+              MO Center= -1.0D-01,  2.0D-01,  4.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.812635  2 C  py                15      0.778561  2 C  py         
-    17      0.621816  2 C  px                10     -0.423215  1 O  py         
-    20     -0.396894  3 H  s                 21     -0.378829  3 H  s          
-    22      0.366579  4 H  s                 23      0.349893  4 H  s          
-    14      0.267082  2 C  px                 7     -0.228793  1 O  py         
+    18      1.894399  2 C  py                15      0.813542  2 C  py         
+    10     -0.441713  1 O  py                22      0.439099  4 H  s          
+    23      0.420647  4 H  s                 17     -0.302456  2 C  px         
+    20     -0.259040  3 H  s                 21     -0.248155  3 H  s          
+     7     -0.240331  1 O  py                24     -0.180059  5 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 8.419181D-01  Symmetry=a1
-              MO Center=  3.4D-17, -2.7D-17,  3.1D-01, r^2= 1.4D+00
+ Vector   17  Occ=0.000000D+00  E= 8.444098D-01  Symmetry=a1
+              MO Center=  2.3D-17,  4.3D-17,  3.1D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.070120  2 C  pz                19      1.040128  2 C  pz         
-    13      0.487376  2 C  s                  5     -0.388829  1 O  pz         
-    12     -0.320322  2 C  s                  2      0.284404  1 O  s          
-    21     -0.278083  3 H  s                 23     -0.278083  4 H  s          
-    25     -0.278083  5 H  s                  8     -0.243465  1 O  pz         
+    16      1.071461  2 C  pz                19      1.036207  2 C  pz         
+    13      0.499279  2 C  s                  5     -0.389959  1 O  pz         
+    12     -0.321172  2 C  s                 21     -0.281575  3 H  s          
+    23     -0.281575  4 H  s                 25     -0.281575  5 H  s          
+     2      0.277982  1 O  s                  8     -0.249856  1 O  pz         
 
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.20378957
+ x =  -0.00000000 y =  -0.00000000 z =  -0.20288004
 
  moments of inertia (a.u.)
  ------------------
-          69.898432788240          -0.000000000000          -0.000000000000
-          -0.000000000000          69.898432788240          -0.000000000000
-          -0.000000000000          -0.000000000000          10.977894601170
+          69.679220594414           0.000000000000           0.000000000000
+           0.000000000000          69.679220594414           0.000000000000
+           0.000000000000           0.000000000000          10.983956924324
 
   Mulliken analysis of the total density
   --------------------------------------
@@ -5054,16 +4271,19 @@ task scf optimize
      -   - - -        -----         ----         -------
      0   0 0 0     -1.000000      0.000000     13.000000
 
-     1   1 0 0     -0.000000      0.000000      0.000000
-     1   0 1 0     -0.000000      0.000000      0.000000
-     1   0 0 1      2.211010      0.000000      0.606518
+     1   1 0 0      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000
+     1   0 0 1      2.205714      0.000000      0.617328
 
-     2   2 0 0    -11.853257      0.000000      5.446330
-     2   1 1 0     -0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000      0.000000      0.000000
-     2   0 2 0    -11.853257      0.000000      5.446330
-     2   0 1 1     -0.000000      0.000000      0.000000
-     2   0 0 2    -15.718794      0.000000     30.719556
+     2   2 0 0    -11.855569      0.000000      5.449337
+     2   1 1 0      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000
+     2   0 2 0    -11.855569      0.000000      5.449337
+     2   0 1 1      0.000000      0.000000      0.000000
+     2   0 0 2    -15.724849      0.000000     30.631090
+
+
+ Parallel integral file used       4 records with       0 large values
 
                               NWChem Gradients Module
                               -----------------------
@@ -5079,24 +4299,24 @@ task scf optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o      -0.000000  -0.000000  -1.584080   -0.000000   0.000000   0.000121
-   2 c       0.000000   0.000000   1.107568    0.000000   0.000000   0.001099
-   3 h       1.347384   1.347384   1.893575   -0.000068  -0.000068  -0.000407
-   4 h       0.493177  -1.840561   1.893575   -0.000025   0.000093  -0.000407
-   5 h      -1.840561   0.493177   1.893575    0.000093  -0.000025  -0.000407
+   1 o      -0.000000  -0.000000  -1.580661   -0.000000  -0.000000   0.000225
+   2 c       0.000000   0.000000   1.105473    0.000000   0.000000   0.000132
+   3 h       1.347756   1.347756   1.893134   -0.000021  -0.000021  -0.000119
+   4 h       0.493313  -1.841069   1.893134   -0.000008   0.000029  -0.000119
+   5 h      -1.841069   0.493313   1.893134    0.000029  -0.000008  -0.000119
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
                  |  CPU   |       0.01   |       0.06   |
                  ----------------------------------------
-                 |  WALL  |       0.02   |       0.06   |
+                 |  WALL  |       0.01   |       0.06   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5     -23.04687455  1.0D-06  0.00024  0.00019  0.00047  0.00116      6.0
+@    4     -23.04298816 -1.1D-07  0.00023  0.00009  0.00030  0.00072      4.2
                                      ok       ok       ok       ok  
 
 
@@ -5108,16 +4328,16 @@ task scf optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.42436   -0.00012
-    2 Stretch                  2     3                       1.09076   -0.00024
-    3 Stretch                  2     4                       1.09076   -0.00024
-    4 Stretch                  2     5                       1.09076   -0.00024
-    5 Bend                     1     2     3               112.41599   -0.00017
-    6 Bend                     1     2     4               112.41599   -0.00017
-    7 Bend                     1     2     5               112.41599   -0.00017
-    8 Bend                     3     2     4               106.37262    0.00018
-    9 Bend                     3     2     5               106.37262    0.00018
-   10 Bend                     4     2     5               106.37262    0.00018
+    1 Stretch                  1     2                       1.42144   -0.00023
+    2 Stretch                  2     3                       1.09135   -0.00007
+    3 Stretch                  2     4                       1.09135   -0.00007
+    4 Stretch                  2     5                       1.09135   -0.00007
+    5 Bend                     1     2     3               112.45287   -0.00005
+    6 Bend                     1     2     4               112.45287   -0.00005
+    7 Bend                     1     2     5               112.45287   -0.00005
+    8 Bend                     3     2     4               106.33195    0.00005
+    9 Bend                     3     2     5               106.33195    0.00005
+   10 Bend                     4     2     5               106.33195    0.00005
 
 
       ----------------------
@@ -5127,7 +4347,7 @@ task scf optimize
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5     -23.04687455  1.0D-06  0.00024  0.00019  0.00047  0.00116      6.0
+@    4     -23.04298816 -1.1D-07  0.00023  0.00009  0.00030  0.00072      4.2
                                      ok       ok       ok       ok  
 
 
@@ -5139,16 +4359,16 @@ task scf optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.42436   -0.00012
-    2 Stretch                  2     3                       1.09076   -0.00024
-    3 Stretch                  2     4                       1.09076   -0.00024
-    4 Stretch                  2     5                       1.09076   -0.00024
-    5 Bend                     1     2     3               112.41599   -0.00017
-    6 Bend                     1     2     4               112.41599   -0.00017
-    7 Bend                     1     2     5               112.41599   -0.00017
-    8 Bend                     3     2     4               106.37262    0.00018
-    9 Bend                     3     2     5               106.37262    0.00018
-   10 Bend                     4     2     5               106.37262    0.00018
+    1 Stretch                  1     2                       1.42144   -0.00023
+    2 Stretch                  2     3                       1.09135   -0.00007
+    3 Stretch                  2     4                       1.09135   -0.00007
+    4 Stretch                  2     5                       1.09135   -0.00007
+    5 Bend                     1     2     3               112.45287   -0.00005
+    6 Bend                     1     2     4               112.45287   -0.00005
+    7 Bend                     1     2     5               112.45287   -0.00005
+    8 Bend                     3     2     4               106.33195    0.00005
+    9 Bend                     3     2     5               106.33195    0.00005
+   10 Bend                     4     2     5               106.33195    0.00005
 
 
 
@@ -5159,11 +4379,11 @@ task scf optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000    -0.00000000    -0.00000000    -0.83825890
-    2 c                    6.0000     0.00000000     0.00000000     0.58609952
-    3 h                    1.0000     0.71300488     0.71300488     1.00203701
-    4 h                    1.0000     0.26097790    -0.97398278     1.00203701
-    5 h                    1.0000    -0.97398278     0.26097790     1.00203701
+    1 o                    8.0000    -0.00000000    -0.00000000    -0.83644990
+    2 c                    6.0000     0.00000000     0.00000000     0.58499124
+    3 h                    1.0000     0.71320173     0.71320173     1.00180344
+    4 h                    1.0000     0.26104995    -0.97425168     1.00180344
+    5 h                    1.0000    -0.97425168     0.26104995     1.00180344
 
       Atomic Mass 
       ----------- 
@@ -5173,13 +4393,13 @@ task scf optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      33.5267925798
+ Effective nuclear repulsion energy (a.u.)      33.5631943724
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -0.3465058812
+     0.0000000000     0.0000000000    -0.3330480791
 
       Symmetry information
       --------------------
@@ -5206,26 +4426,26 @@ task scf optimize
 
       Type          Name      I     J     K     L     M      Value       Change
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.42436    0.07095
-    2 Stretch                  2     3                       1.09076   -0.01020
-    3 Stretch                  2     4                       1.09076   -0.01020
-    4 Stretch                  2     5                       1.09076   -0.01020
-    5 Bend                     1     2     3               112.41599   -0.90199
-    6 Bend                     1     2     4               112.41599   -0.90199
-    7 Bend                     1     2     5               112.41599   -0.90199
-    8 Bend                     3     2     4               106.37262    1.00724
-    9 Bend                     3     2     5               106.37262    1.00724
-   10 Bend                     4     2     5               106.37262    1.00724
+    1 Stretch                  1     2                       1.42144    0.06803
+    2 Stretch                  2     3                       1.09135   -0.00961
+    3 Stretch                  2     4                       1.09135   -0.00961
+    4 Stretch                  2     5                       1.09135   -0.00961
+    5 Bend                     1     2     3               112.45287   -0.86511
+    6 Bend                     1     2     4               112.45287   -0.86511
+    7 Bend                     1     2     5               112.45287   -0.86511
+    8 Bend                     3     2     4               106.33195    0.96657
+    9 Bend                     3     2     5               106.33195    0.96657
+   10 Bend                     4     2     5               106.33195    0.96657
 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
        center one      |      center two      | atomic units |  angstroms
  ------------------------------------------------------------------------------
-    2 c                |   1 o                |     2.69165  |     1.42436
-    3 h                |   2 c                |     2.06124  |     1.09076
-    4 h                |   2 c                |     2.06124  |     1.09076
-    5 h                |   2 c                |     2.06124  |     1.09076
+    2 c                |   1 o                |     2.68613  |     1.42144
+    3 h                |   2 c                |     2.06235  |     1.09135
+    4 h                |   2 c                |     2.06235  |     1.09135
+    5 h                |   2 c                |     2.06235  |     1.09135
  ------------------------------------------------------------------------------
                          number of included internuclear distances:          4
  ==============================================================================
@@ -5237,12 +4457,12 @@ task scf optimize
  ------------------------------------------------------------------------------
         center 1       |       center 2       |       center 3       |  degrees
  ------------------------------------------------------------------------------
-    1 o                |   2 c                |   3 h                |   112.42
-    1 o                |   2 c                |   4 h                |   112.42
-    1 o                |   2 c                |   5 h                |   112.42
-    3 h                |   2 c                |   4 h                |   106.37
-    3 h                |   2 c                |   5 h                |   106.37
-    4 h                |   2 c                |   5 h                |   106.37
+    1 o                |   2 c                |   3 h                |   112.45
+    1 o                |   2 c                |   4 h                |   112.45
+    1 o                |   2 c                |   5 h                |   112.45
+    3 h                |   2 c                |   4 h                |   106.33
+    3 h                |   2 c                |   5 h                |   106.33
+    4 h                |   2 c                |   5 h                |   106.33
  ------------------------------------------------------------------------------
                             number of included internuclear angles:          6
  ==============================================================================
@@ -5250,7 +4470,7 @@ task scf optimize
 
 
 
- Task  times  cpu:        5.9s     wall:        6.0s
+ Task  times  cpu:        4.2s     wall:        4.2s
 
 
                                 NWChem Input Module
@@ -5267,11 +4487,11 @@ task scf optimize
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 7822     7822     8.48e+04 1.85e+04 6.42e+04    0        0     3.00e+04 
-number of processes/call -8.12e+13 2.92e+13 -5.11e+13 0.00e+00 0.00e+00
-bytes total:             3.41e+07 2.16e+07 1.49e+07 0.00e+00 0.00e+00 2.40e+05
-bytes remote:            1.25e+06 6.56e+05 7.59e+05 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 61512 bytes
+calls: 5985     5985     4.07e+04 1.15e+04 3.26e+04    0        0     3859     
+number of processes/call 1.36e+13 -7.70e+14 -6.12e+12 0.00e+00 0.00e+00
+bytes total:             2.43e+07 1.39e+07 8.87e+06 0.00e+00 0.00e+00 3.09e+04
+bytes remote:            3.96e+06 1.17e+06 3.13e+06 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 44432 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@@ -5283,9 +4503,9 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        43	        32
 	current total bytes		         0	         0
-	maximum total bytes		    202840	  22509688
-	maximum total K-bytes		       203	     22510
-	maximum total M-bytes		         1	        23
+	maximum total bytes		   1610088	  22509672
+	maximum total K-bytes		      1611	     22510
+	maximum total M-bytes		         2	        23
 
 
                                      CITATION
@@ -5293,33 +4513,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-    S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
-      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
             D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
         P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
       M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
 
- Total times  cpu:        5.9s     wall:        6.0s
+ Total times  cpu:        4.3s     wall:        4.3s
diff --git a/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.out b/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.out
index ab42cd1412a..eb120621295 100644
--- a/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.out
+++ b/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.out
@@ -1,4 +1,4 @@
- argument  1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.nw
+ argument  1 = ./cosmo_h3co_gp.nw
 
 
 
@@ -47,15 +47,15 @@ task dft optimize
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2018
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -80,21 +80,21 @@ task dft optimize
            Job information
            ---------------
 
-    hostname        = durian
-    program         = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/bin/LINUX64/nwchem
-    date            = Wed Sep 25 00:46:13 2019
-
-    compiled        = Wed_Sep_25_00:28:29_2019
-    source          = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem
-    nwchem branch   = Development
-    nwchem revision = 26821eaa
-    ga revision     = 5.7.0
-    use scalapack   = T
-    input           = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/cosmo_h3co_gp/cosmo_h3co_gp.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 13:55:58 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_h3co_gp.nw
     prefix          = h3cona_dat.
     data base       = ./h3cona_dat.db
     status          = startup
-    nproc           =        2
+    nproc           =        4
     time left       =     -1s
 
 
@@ -102,10 +102,10 @@ task dft optimize
            Memory information
            ------------------
 
-    heap     =  208704544 doubles =   1592.3 Mbytes
-    stack    =  208704541 doubles =   1592.3 Mbytes
-    global   =  417409088 doubles =   3184.6 Mbytes (distinct from heap & stack)
-    total    =  834818173 doubles =   6369.2 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -360,19 +360,6 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -396,6 +383,19 @@ task dft optimize
  molecular surface =     63.480 angstrom**2
  molecular volume  =     35.859 angstrom**3
  G(cav/disp)       =      1.177 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -413,7 +413,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -455,7 +455,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -501,62 +501,73 @@ task dft optimize
    Time after variat. SCF:      0.1
    Time prior to 1st pass:      0.1
 
+ #quartets = 6.629D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3cona_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120113
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
  Grid_pts file          = ./h3cona_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     13        Max. recs in file   = 506625431
+ Max. records in memory =      7        Max. recs in file   =    640557
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      125.12           125121928
-          Stack Space remaining (MW):      208.70           208704204
+           Heap Space remaining (MW):       12.82            12821996
+          Stack Space remaining (MW):       13.11            13106860
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -114.9403144113 -1.49D+02  3.53D-02  1.02D+00     0.2
- d= 0,ls=0.0,diis     2   -114.9325506057  7.76D-03  2.14D-02  1.14D+00     0.3
- d= 0,ls=0.0,diis     3   -115.0637142867 -1.31D-01  2.14D-03  8.33D-03     0.4
- d= 0,ls=0.0,diis     4   -115.0645942443 -8.80D-04  1.21D-03  1.33D-03     0.5
- d= 0,ls=0.0,diis     5   -115.0646703719 -7.61D-05  6.73D-04  3.87D-04     0.6
+ d= 0,ls=0.0,diis     1   -114.9403144107 -1.49D+02  3.53D-02  1.02D+00     0.2
+ d= 0,ls=0.0,diis     2   -114.9325506044  7.76D-03  2.14D-02  1.14D+00     0.3
+ d= 0,ls=0.0,diis     3   -115.0637142858 -1.31D-01  2.14D-03  8.33D-03     0.3
+ d= 0,ls=0.0,diis     4   -115.0645942434 -8.80D-04  1.21D-03  1.33D-03     0.4
+ d= 0,ls=0.0,diis     5   -115.0646703714 -7.61D-05  6.73D-04  3.87D-04     0.4
   Resetting Diis
- d= 0,ls=0.0,diis     6   -115.0647113080 -4.09D-05  1.58D-05  3.64D-07     0.7
- d= 0,ls=0.0,diis     7   -115.0647113520 -4.39D-08  6.08D-06  1.17D-08     0.8
+ d= 0,ls=0.0,diis     6   -115.0647113071 -4.09D-05  1.58D-05  3.64D-07     0.4
+ d= 0,ls=0.0,diis     7   -115.0647113511 -4.39D-08  6.08D-06  1.17D-08     0.5
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      125.12           125121552
-          Stack Space remaining (MW):      208.70           208704204
+           Heap Space remaining (MW):       12.82            12821620
+          Stack Space remaining (MW):       13.11            13106860
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -115.1879324337 -1.23D-01  1.31D-02  7.25D-03     0.9
- d= 0,ls=0.0,diis     2   -115.1899913330 -2.06D-03  2.02D-03  8.98D-03     1.0
- d= 0,ls=0.0,diis     3   -115.1908198312 -8.28D-04  6.55D-04  3.23D-04     1.1
- d= 0,ls=0.0,diis     4   -115.1908359750 -1.61D-05  1.69D-04  5.16D-05     1.2
- d= 0,ls=0.0,diis     5   -115.1908334882  2.49D-06  4.55D-05  8.08D-06     1.4
- d= 0,ls=0.0,diis     6   -115.1908361211 -2.63D-06  4.16D-06  2.56D-08     1.5
- d= 0,ls=0.0,diis     7   -115.1908360272  9.40D-08  4.29D-07  3.60D-10     1.6
-
-
-         Total DFT energy =     -115.190836027153
-      One electron energy =     -235.172066569542
-           Coulomb energy =       96.678353625838
-    Exchange-Corr. energy =      -15.446817254685
+ d= 0,ls=0.0,diis     1   -115.1854312962 -1.21D-01  1.32D-02  7.44D-03     0.5
+ d= 0,ls=0.0,diis     2   -115.1878271047 -2.40D-03  2.04D-03  9.21D-03     0.6
+ d= 0,ls=0.0,diis     3   -115.1886464507 -8.19D-04  6.62D-04  3.36D-04     0.6
+ d= 0,ls=0.0,diis     4   -115.1886749766 -2.85D-05  1.71D-04  5.12D-05     0.7
+ d= 0,ls=0.0,diis     5   -115.1886797911 -4.81D-06  4.61D-05  8.37D-06     0.7
+ d= 0,ls=0.0,diis     6   -115.1886807857 -9.95D-07  4.36D-06  2.69D-08     0.8
+
+
+         Total DFT energy =     -115.188680785728
+      One electron energy =     -235.169724028187
+           Coulomb energy =       96.679852451481
+    Exchange-Corr. energy =      -15.446942782064
  Nuclear repulsion energy =       34.505872551266
 
-             COSMO energy =        4.243821619969
+             COSMO energy =        4.242261021776
 
- Numeric. integr. density =       17.999999821802
+ Numeric. integr. density =       17.999999825225
 
-     Total iterative time =      1.5s
+     Total iterative time =      0.6s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -115.064711351977
-                 sol phase energy =      -115.190836027153
- (electrostatic) solvation energy =         0.126124675177 (   79.14 kcal/mol)
+                 gas phase energy =      -115.064711351092
+                 sol phase energy =      -115.188680785728
+ (electrostatic) solvation energy =         0.123969434635 (   77.79 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -571,357 +582,357 @@ task dft optimize
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.897002D+01  Symmetry=a1
-              MO Center=  7.9D-24, -5.2D-24, -7.9D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.896991D+01  Symmetry=a1
+              MO Center=  1.2D-19, -5.8D-20, -7.9D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.992900  1 O  s                  2      0.026034  1 O  s          
+     1      0.992900  1 O  s                  2      0.026033  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.016320D+01  Symmetry=a1
-              MO Center= -8.6D-18,  5.7D-18,  5.6D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.016265D+01  Symmetry=a1
+              MO Center= -2.2D-18, -5.3D-19,  5.6D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.992926  2 C  s                 17      0.048822  2 C  s          
+    16      0.992925  2 C  s                 17      0.048823  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-8.461583D-01  Symmetry=a1
-              MO Center=  9.8D-16, -3.3D-16, -3.7D-01, r^2= 6.8D-01
+ Vector    3  Occ=2.000000D+00  E=-8.459040D-01  Symmetry=a1
+              MO Center=  2.5D-16,  2.5D-16, -3.7D-01, r^2= 6.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.415436  1 O  s                  2      0.405503  1 O  s          
-    17      0.220676  2 C  s                  1     -0.189906  1 O  s          
-    21      0.130498  2 C  s                 20     -0.127059  2 C  pz         
-     5      0.124853  1 O  pz                16     -0.115834  2 C  s          
-    31      0.044862  3 H  s                 33      0.044862  4 H  s          
+     6      0.416057  1 O  s                  2      0.405610  1 O  s          
+    17      0.220493  2 C  s                  1     -0.190003  1 O  s          
+    21      0.130102  2 C  s                 20     -0.127067  2 C  pz         
+     5      0.124768  1 O  pz                16     -0.115720  2 C  s          
+    31      0.044788  3 H  s                 33      0.044788  4 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.834955D-01  Symmetry=a1
-              MO Center= -2.8D-16,  3.3D-15,  6.2D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-5.830794D-01  Symmetry=a1
+              MO Center= -5.4D-16,  1.9D-15,  6.2D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17     -0.310316  2 C  s                  6      0.297582  1 O  s          
-    21     -0.279740  2 C  s                  2      0.220110  1 O  s          
-    20     -0.204058  2 C  pz                16      0.154156  2 C  s          
-    31     -0.148999  3 H  s                 33     -0.148999  4 H  s          
-    35     -0.148999  5 H  s                  1     -0.103329  1 O  s          
+    17     -0.310457  2 C  s                  6      0.297105  1 O  s          
+    21     -0.279874  2 C  s                  2      0.219910  1 O  s          
+    20     -0.203831  2 C  pz                16      0.154246  2 C  s          
+    31     -0.148964  3 H  s                 33     -0.148964  4 H  s          
+    35     -0.148964  5 H  s                  1     -0.103222  1 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-3.717795D-01  Symmetry=e
-              MO Center=  1.4D-02,  2.1D-01,  6.0D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-3.712198D-01  Symmetry=e
+              MO Center=  5.9D-02,  2.0D-01,  6.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.389714  2 C  px                31      0.230201  3 H  s          
-    32      0.223572  3 H  s                 35     -0.190160  5 H  s          
-    36     -0.184684  5 H  s                 19      0.176524  2 C  py         
-    22      0.170588  2 C  px                 3      0.161003  1 O  px         
-     7      0.095785  1 O  px                23      0.077269  2 C  py         
+    18      0.368191  2 C  px                31      0.238205  3 H  s          
+    32      0.231242  3 H  s                 19      0.217895  2 C  py         
+    35     -0.172004  5 H  s                 36     -0.166976  5 H  s          
+    22      0.161046  2 C  px                 3      0.152435  1 O  px         
+    23      0.095307  2 C  py                 7      0.090856  1 O  px         
 
- Vector    6  Occ=2.000000D+00  E=-3.717795D-01  Symmetry=e
-              MO Center= -1.4D-02, -2.1D-01,  6.0D-01, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-3.712198D-01  Symmetry=e
+              MO Center= -5.9D-02, -2.0D-01,  6.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.389714  2 C  py                33     -0.242696  4 H  s          
-    34     -0.235707  4 H  s                 18     -0.176524  2 C  px         
-    23      0.170588  2 C  py                 4      0.161003  1 O  py         
-    35      0.156024  5 H  s                 36      0.151531  5 H  s          
-     8      0.095785  1 O  py                31      0.086671  3 H  s          
+    19      0.368191  2 C  py                33     -0.236834  4 H  s          
+    34     -0.229912  4 H  s                 18     -0.217895  2 C  px         
+    35      0.175749  5 H  s                 36      0.170612  5 H  s          
+    23      0.161046  2 C  py                 4      0.152435  1 O  py         
+    22     -0.095307  2 C  px                 8      0.090856  1 O  py         
 
- Vector    7  Occ=2.000000D+00  E=-2.930945D-01  Symmetry=a1
-              MO Center= -7.4D-17,  7.1D-17, -5.6D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-2.929238D-01  Symmetry=a1
+              MO Center=  5.1D-17, -3.0D-17, -5.6D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.481083  1 O  pz                 6     -0.451618  1 O  s          
-    20     -0.362045  2 C  pz                 9      0.299817  1 O  pz         
-    21      0.142501  2 C  s                 24     -0.139566  2 C  pz         
-     2     -0.120493  1 O  s                 17      0.101459  2 C  s          
-    32     -0.084752  3 H  s                 34     -0.084752  4 H  s          
+     5      0.481182  1 O  pz                 6     -0.451702  1 O  s          
+    20     -0.362027  2 C  pz                 9      0.299847  1 O  pz         
+    21      0.142348  2 C  s                 24     -0.139650  2 C  pz         
+     2     -0.120104  1 O  s                 17      0.101370  2 C  s          
+    32     -0.084745  3 H  s                 34     -0.084745  4 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-1.332768D-01  Symmetry=e
-              MO Center= -7.6D-02, -1.0D-02, -4.9D-01, r^2= 1.3D+00
+ Vector    8  Occ=2.000000D+00  E=-1.332052D-01  Symmetry=e
+              MO Center= -6.1D-02,  4.7D-02, -4.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.517722  1 O  px                 7      0.444225  1 O  px         
-    36      0.329203  5 H  s                  4     -0.256306  1 O  py         
-    34     -0.221769  4 H  s                  8     -0.219921  1 O  py         
-    35      0.154546  5 H  s                 32     -0.107434  3 H  s          
-    33     -0.104110  4 H  s                 18     -0.082166  2 C  px         
+     3      0.576293  1 O  px                 7      0.494954  1 O  px         
+    36      0.328544  5 H  s                 32     -0.221058  3 H  s          
+    35      0.154630  5 H  s                 34     -0.107487  4 H  s          
+    31     -0.104041  3 H  s                 18     -0.091994  2 C  px         
+    22      0.083798  2 C  px                27     -0.066708  2 C  dxz        
 
- Vector    9  Occ=2.000000D+00  E=-1.332768D-01  Symmetry=e
-              MO Center=  7.6D-02,  1.0D-02, -4.9D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.332052D-01  Symmetry=e
+              MO Center=  6.1D-02, -4.7D-02, -4.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.517722  1 O  py                 8      0.444225  1 O  py         
-    32     -0.318104  3 H  s                  3      0.256306  1 O  px         
-    34      0.252093  4 H  s                  7      0.219921  1 O  px         
-    31     -0.149335  3 H  s                 33      0.118346  4 H  s          
-    19     -0.082166  2 C  py                23      0.076139  2 C  py         
+     4      0.576293  1 O  py                 8      0.494954  1 O  py         
+    34      0.317313  4 H  s                 32     -0.251743  3 H  s          
+    33      0.149344  4 H  s                 31     -0.118483  3 H  s          
+    19     -0.091994  2 C  py                23      0.083798  2 C  py         
+    29     -0.066708  2 C  dyz               36     -0.065570  5 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 1.403476D-01  Symmetry=a1
-              MO Center=  9.3D-16,  1.4D-16,  1.1D+00, r^2= 3.4D+00
+ Vector   10  Occ=0.000000D+00  E= 1.410142D-01  Symmetry=a1
+              MO Center= -4.5D-16, -7.5D-16,  1.1D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.322753  2 C  s                 32     -1.191473  3 H  s          
-    34     -1.191473  4 H  s                 36     -1.191473  5 H  s          
-    24      0.755860  2 C  pz                20      0.218597  2 C  pz         
-    17      0.150847  2 C  s                 16     -0.138828  2 C  s          
-     6      0.070723  1 O  s                  5     -0.032935  1 O  pz         
+    21      2.325944  2 C  s                 32     -1.191619  3 H  s          
+    34     -1.191619  4 H  s                 36     -1.191619  5 H  s          
+    24      0.752276  2 C  pz                20      0.218605  2 C  pz         
+    17      0.150790  2 C  s                 16     -0.138952  2 C  s          
+     6      0.066567  1 O  s                  5     -0.033346  1 O  pz         
 
- Vector   11  Occ=0.000000D+00  E= 2.137987D-01  Symmetry=e
-              MO Center=  2.2D-01, -3.9D-01,  9.1D-01, r^2= 2.8D+00
+ Vector   11  Occ=0.000000D+00  E= 2.143366D-01  Symmetry=e
+              MO Center= -2.4D-01, -3.8D-01,  9.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.759058  4 H  s                 23      1.336071  2 C  py         
-    32     -1.070487  3 H  s                 36     -0.688572  5 H  s          
-    19      0.453743  2 C  py                 8     -0.314083  1 O  py         
-    22     -0.184331  2 C  px                 4     -0.144322  1 O  py         
-    18     -0.062601  2 C  px                 7      0.043332  1 O  px         
+    34      1.625067  4 H  s                 36     -1.426692  5 H  s          
+    23      1.054706  2 C  py                22     -0.841243  2 C  px         
+    19      0.357956  2 C  py                18     -0.285509  2 C  px         
+     8     -0.247798  1 O  py                 7      0.197646  1 O  px         
+    32     -0.198375  3 H  s                  4     -0.113615  1 O  py         
 
- Vector   12  Occ=0.000000D+00  E= 2.137987D-01  Symmetry=e
-              MO Center= -2.2D-01,  3.9D-01,  9.1D-01, r^2= 2.8D+00
+ Vector   12  Occ=0.000000D+00  E= 2.143366D-01  Symmetry=e
+              MO Center=  2.4D-01,  3.8D-01,  9.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.633638  5 H  s                 32     -1.413140  3 H  s          
-    22      1.336071  2 C  px                18      0.453743  2 C  px         
-     7     -0.314083  1 O  px                34     -0.220499  4 H  s          
-    23      0.184331  2 C  py                 3     -0.144322  1 O  px         
-    19      0.062601  2 C  py                 8     -0.043332  1 O  py         
+    32      1.761934  3 H  s                 22     -1.054706  2 C  px         
+    36     -1.052765  5 H  s                 23     -0.841243  2 C  py         
+    34     -0.709170  4 H  s                 18     -0.357956  2 C  px         
+    19     -0.285509  2 C  py                 7      0.247798  1 O  px         
+     8      0.197646  1 O  py                 3      0.113615  1 O  px         
 
- Vector   13  Occ=0.000000D+00  E= 2.546252D-01  Symmetry=a1
-              MO Center=  9.5D-17, -5.5D-16,  5.6D-01, r^2= 2.5D+00
+ Vector   13  Occ=0.000000D+00  E= 2.549999D-01  Symmetry=a1
+              MO Center= -1.3D-15,  1.4D-15,  5.6D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.676595  1 O  s                 24      1.624547  2 C  pz         
-    21     -1.532635  2 C  s                  9      0.934247  1 O  pz         
-     5      0.265549  1 O  pz                20      0.131429  2 C  pz         
-     1     -0.104183  1 O  s                 32      0.096182  3 H  s          
-    34      0.096182  4 H  s                 36      0.096182  5 H  s          
+     6      1.675991  1 O  s                 24      1.625758  2 C  pz         
+    21     -1.527575  2 C  s                  9      0.934070  1 O  pz         
+     5      0.265348  1 O  pz                20      0.131908  2 C  pz         
+     1     -0.104194  1 O  s                 32      0.093907  3 H  s          
+    34      0.093907  4 H  s                 36      0.093907  5 H  s          
 
- Vector   14  Occ=0.000000D+00  E= 6.132172D-01  Symmetry=e
-              MO Center= -1.5D-01,  1.9D-01,  5.0D-01, r^2= 2.0D+00
+ Vector   14  Occ=0.000000D+00  E= 6.138225D-01  Symmetry=e
+              MO Center= -2.3D-01,  9.3D-02,  5.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.787908  2 C  py                19     -0.752403  2 C  py         
-    34      0.488976  4 H  s                 33      0.446214  4 H  s          
-    32     -0.333153  3 H  s                 31     -0.304018  3 H  s          
-     8     -0.258999  1 O  py                 4     -0.194361  1 O  py         
-    36     -0.155823  5 H  s                 35     -0.142196  5 H  s          
+    23      1.755480  2 C  py                19     -0.738931  2 C  py         
+    34      0.447507  4 H  s                 32     -0.415667  3 H  s          
+    33      0.408460  4 H  s                 31     -0.379398  3 H  s          
+    22      0.352191  2 C  px                 8     -0.254142  1 O  py         
+     4     -0.190852  1 O  py                18     -0.148247  2 C  px         
 
- Vector   15  Occ=0.000000D+00  E= 6.132172D-01  Symmetry=e
-              MO Center=  1.5D-01, -1.9D-01,  5.0D-01, r^2= 2.0D+00
+ Vector   15  Occ=0.000000D+00  E= 6.138225D-01  Symmetry=e
+              MO Center=  2.3D-01, -9.3D-02,  5.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.787908  2 C  px                18     -0.752403  2 C  px         
-    36      0.474657  5 H  s                 35      0.433146  5 H  s          
-    32     -0.372275  3 H  s                 31     -0.339718  3 H  s          
-     7     -0.258999  1 O  px                 3     -0.194361  1 O  px         
-    26     -0.126497  2 C  dxy               34     -0.102382  4 H  s          
+    22      1.755480  2 C  px                18     -0.738931  2 C  px         
+    36      0.498354  5 H  s                 35      0.454870  5 H  s          
+    23     -0.352191  2 C  py                32     -0.276751  3 H  s          
+     7     -0.254142  1 O  px                31     -0.252603  3 H  s          
+    34     -0.221603  4 H  s                 33     -0.202266  4 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 6.438751D-01  Symmetry=a1
-              MO Center= -9.2D-17,  2.9D-16,  2.2D-01, r^2= 1.4D+00
+ Vector   16  Occ=0.000000D+00  E= 6.442868D-01  Symmetry=a1
+              MO Center= -1.6D-15,  3.5D-16,  2.2D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.150018  2 C  pz                20     -1.018765  2 C  pz         
-     6      0.593084  1 O  s                 17      0.405167  2 C  s          
-     5     -0.392248  1 O  pz                 2     -0.195995  1 O  s          
-    32     -0.143619  3 H  s                 34     -0.143619  4 H  s          
-    36     -0.143619  5 H  s                 15      0.121738  1 O  dzz        
+    24      1.150144  2 C  pz                20     -1.018630  2 C  pz         
+     6      0.592522  1 O  s                 17      0.405181  2 C  s          
+     5     -0.392394  1 O  pz                 2     -0.195722  1 O  s          
+    32     -0.143914  3 H  s                 34     -0.143914  4 H  s          
+    36     -0.143914  5 H  s                 15      0.121927  1 O  dzz        
 
- Vector   17  Occ=0.000000D+00  E= 8.915876D-01  Symmetry=a1
-              MO Center= -2.6D-15, -9.9D-14, -5.6D-01, r^2= 2.5D+00
+ Vector   17  Occ=0.000000D+00  E= 8.916360D-01  Symmetry=a1
+              MO Center= -8.2D-14, -6.3D-14, -5.6D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.417721  1 O  s                 21      1.033538  2 C  s          
-     2     -0.866302  1 O  s                  9     -0.627657  1 O  pz         
-     5      0.483120  1 O  pz                24      0.463497  2 C  pz         
-    31     -0.398119  3 H  s                 33     -0.398119  4 H  s          
-    35     -0.398119  5 H  s                 15     -0.340599  1 O  dzz        
+     6      1.419688  1 O  s                 21      1.034905  2 C  s          
+     2     -0.867021  1 O  s                  9     -0.628345  1 O  pz         
+     5      0.484073  1 O  pz                24      0.464629  2 C  pz         
+    31     -0.396722  3 H  s                 33     -0.396722  4 H  s          
+    35     -0.396722  5 H  s                 15     -0.340998  1 O  dzz        
 
- Vector   18  Occ=0.000000D+00  E= 8.924069D-01  Symmetry=e
-              MO Center= -2.5D-01, -2.9D-01,  8.6D-01, r^2= 2.0D+00
+ Vector   18  Occ=0.000000D+00  E= 8.929465D-01  Symmetry=e
+              MO Center= -2.0D-01, -3.3D-01,  8.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.423776  4 H  s                 36     -1.363389  5 H  s          
-    23      0.927447  2 C  py                22     -0.860357  2 C  px         
-    33     -0.728314  4 H  s                 35      0.697424  5 H  s          
-    19     -0.598817  2 C  py                18      0.555499  2 C  px         
-    29      0.163720  2 C  dyz               27     -0.151877  2 C  dxz        
+    34      1.476998  4 H  s                 36     -1.294074  5 H  s          
+    23      0.990372  2 C  py                22     -0.787137  2 C  px         
+    33     -0.755528  4 H  s                 35      0.661957  5 H  s          
+    19     -0.639382  2 C  py                18      0.508174  2 C  px         
+    32     -0.182925  3 H  s                 29      0.174869  2 C  dyz        
 
- Vector   19  Occ=0.000000D+00  E= 8.924069D-01  Symmetry=e
-              MO Center=  2.5D-01,  2.9D-01,  8.6D-01, r^2= 2.0D+00
+ Vector   19  Occ=0.000000D+00  E= 8.929465D-01  Symmetry=e
+              MO Center=  2.0D-01,  3.3D-01,  8.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.609171  3 H  s                 22     -0.927447  2 C  px         
-    23     -0.860357  2 C  py                36     -0.856882  5 H  s          
-    31     -0.823150  3 H  s                 34     -0.752289  4 H  s          
-    18      0.598817  2 C  px                19      0.555499  2 C  py         
-    35      0.438327  5 H  s                 33      0.384823  4 H  s          
+    32      1.599879  3 H  s                 22     -0.990372  2 C  px         
+    36     -0.958357  5 H  s                 31     -0.818385  3 H  s          
+    23     -0.787137  2 C  py                18      0.639382  2 C  px         
+    34     -0.641522  4 H  s                 19      0.508174  2 C  py         
+    35      0.490228  5 H  s                 33      0.328157  4 H  s          
 
- Vector   20  Occ=0.000000D+00  E= 9.715304D-01  Symmetry=a1
-              MO Center= -1.0D-15,  2.2D-15,  6.2D-01, r^2= 2.4D+00
+ Vector   20  Occ=0.000000D+00  E= 9.720176D-01  Symmetry=a1
+              MO Center=  2.0D-15, -2.2D-15,  6.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.327579  2 C  s                 17     -1.045316  2 C  s          
-    32     -0.866400  3 H  s                 34     -0.866400  4 H  s          
-    36     -0.866400  5 H  s                  9     -0.604684  1 O  pz         
-    31      0.570642  3 H  s                 33      0.570642  4 H  s          
-    35      0.570642  5 H  s                 20     -0.459588  2 C  pz         
+    21      2.323078  2 C  s                 17     -1.043809  2 C  s          
+    32     -0.865641  3 H  s                 34     -0.865641  4 H  s          
+    36     -0.865641  5 H  s                  9     -0.603667  1 O  pz         
+    31      0.571582  3 H  s                 33      0.571582  4 H  s          
+    35      0.571582  5 H  s                 20     -0.459638  2 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 1.078137D+00  Symmetry=a1
-              MO Center=  4.2D-16, -1.8D-15,  2.8D-01, r^2= 2.6D+00
+ Vector   21  Occ=0.000000D+00  E= 1.078043D+00  Symmetry=e
+              MO Center=  1.1D-02,  1.4D-02, -8.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      3.782353  2 C  s                 17     -1.652091  2 C  s          
-    32     -0.945296  3 H  s                 34     -0.945296  4 H  s          
-    36     -0.945296  5 H  s                 24      0.864816  2 C  pz         
-     9      0.643436  1 O  pz                 5     -0.480201  1 O  pz         
-    31     -0.235460  3 H  s                 33     -0.235460  4 H  s          
+     8      0.913822  1 O  py                 7     -0.817632  1 O  px         
+     4     -0.711625  1 O  py                 3      0.636719  1 O  px         
+    23     -0.491322  2 C  py                22      0.439605  2 C  px         
+    33     -0.134627  4 H  s                 34     -0.134485  4 H  s          
+    35      0.126260  5 H  s                 36      0.126126  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.078273D+00  Symmetry=e
-              MO Center= -1.2D-02,  1.2D-02, -8.0D-01, r^2= 1.3D+00
+ Vector   22  Occ=0.000000D+00  E= 1.078043D+00  Symmetry=e
+              MO Center= -1.1D-02, -1.4D-02, -8.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.226254  1 O  py                 4     -0.954798  1 O  py         
-    23     -0.659340  2 C  py                33     -0.145345  4 H  s          
-    34     -0.145629  4 H  s                 26      0.126050  2 C  dxy        
-    14     -0.107303  1 O  dyz               31      0.107078  3 H  s          
-    32      0.107287  3 H  s                 25      0.062396  2 C  dxx        
+     7      0.913822  1 O  px                 8      0.817632  1 O  py         
+     3     -0.711625  1 O  px                 4     -0.636719  1 O  py         
+    22     -0.491322  2 C  px                23     -0.439605  2 C  py         
+    26      0.176820  2 C  dxy               31      0.150623  3 H  s          
+    32      0.150464  3 H  s                 35     -0.082558  5 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 1.078273D+00  Symmetry=e
-              MO Center=  1.2D-02, -1.2D-02, -8.0D-01, r^2= 1.3D+00
+ Vector   23  Occ=0.000000D+00  E= 1.078578D+00  Symmetry=a1
+              MO Center=  2.6D-15, -2.1D-16,  2.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.226254  1 O  px                 3     -0.954798  1 O  px         
-    22     -0.659340  2 C  px                35     -0.145736  5 H  s          
-    36     -0.146021  5 H  s                 26      0.124791  2 C  dxy        
-    12     -0.107303  1 O  dxz               31      0.106008  3 H  s          
-    32      0.106216  3 H  s                 25     -0.063025  2 C  dxx        
+    21      3.784402  2 C  s                 17     -1.652770  2 C  s          
+    32     -0.945869  3 H  s                 34     -0.945869  4 H  s          
+    36     -0.945869  5 H  s                 24      0.864840  2 C  pz         
+     9      0.642671  1 O  pz                 5     -0.479709  1 O  pz         
+    31     -0.235301  3 H  s                 33     -0.235301  4 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 1.553185D+00  Symmetry=a1
-              MO Center= -1.5D-16,  3.4D-16, -1.4D-01, r^2= 2.1D+00
+ Vector   24  Occ=0.000000D+00  E= 1.553423D+00  Symmetry=a1
+              MO Center=  1.2D-15, -7.5D-16, -1.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.507930  1 O  s                 21     -4.368057  2 C  s          
-     9      1.763732  1 O  pz                 2     -1.506830  1 O  s          
-    24      1.105239  2 C  pz                17      0.878708  2 C  s          
-    15     -0.615038  1 O  dzz               32      0.435582  3 H  s          
-    34      0.435582  4 H  s                 36      0.435582  5 H  s          
+     6      4.507446  1 O  s                 21     -4.368444  2 C  s          
+     9      1.763991  1 O  pz                 2     -1.506452  1 O  s          
+    24      1.105412  2 C  pz                17      0.878987  2 C  s          
+    15     -0.614989  1 O  dzz               32      0.435512  3 H  s          
+    34      0.435512  4 H  s                 36      0.435512  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.595938D+00  Symmetry=e
-              MO Center=  9.2D-03,  4.6D-05,  9.0D-02, r^2= 1.1D+00
+ Vector   25  Occ=0.000000D+00  E= 1.596296D+00  Symmetry=e
+              MO Center=  9.1D-03, -1.3D-03,  9.0D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.970658  2 C  dxz               12     -0.757508  1 O  dxz        
-    29     -0.404887  2 C  dyz               25      0.366582  2 C  dxx        
-    28     -0.366582  2 C  dyy               14      0.315977  1 O  dyz        
-    26     -0.301555  2 C  dxy               36     -0.191742  5 H  s          
-    22     -0.178952  2 C  px                18      0.166176  2 C  px         
+    27      0.997319  2 C  dxz               12     -0.778749  1 O  dxz        
+    25      0.354582  2 C  dxx               26     -0.354025  2 C  dxy        
+    28     -0.354582  2 C  dyy               29     -0.333136  2 C  dyz        
+    14      0.260127  1 O  dyz               36     -0.193071  5 H  s          
+    22     -0.183633  2 C  px                18      0.170837  2 C  px         
 
- Vector   26  Occ=0.000000D+00  E= 1.595938D+00  Symmetry=e
-              MO Center= -9.2D-03, -4.6D-05,  9.0D-02, r^2= 1.1D+00
+ Vector   26  Occ=0.000000D+00  E= 1.596296D+00  Symmetry=e
+              MO Center= -9.1D-03,  1.3D-03,  9.0D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.970658  2 C  dyz               14     -0.757508  1 O  dyz        
-    26     -0.733165  2 C  dxy               27      0.404887  2 C  dxz        
-    12     -0.315977  1 O  dxz               11     -0.236972  1 O  dxy        
-    23     -0.178952  2 C  py                32      0.178917  3 H  s          
-    19      0.166176  2 C  py                34     -0.153189  4 H  s          
+    29      0.997319  2 C  dyz               14     -0.778749  1 O  dyz        
+    26     -0.709163  2 C  dxy               27      0.333136  2 C  dxz        
+    12     -0.260127  1 O  dxz               11     -0.229469  1 O  dxy        
+    23     -0.183633  2 C  py                25     -0.177012  2 C  dxx        
+    28      0.177012  2 C  dyy               32      0.173059  3 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.905845D+00  Symmetry=e
-              MO Center=  5.0D-03,  2.8D-03, -5.8D-01, r^2= 9.2D-01
+ Vector   27  Occ=0.000000D+00  E= 1.905903D+00  Symmetry=e
+              MO Center=  4.5D-03,  3.6D-03, -5.8D-01, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.764963  1 O  dxx               13     -0.764963  1 O  dyy        
-    22     -0.301048  2 C  px                12      0.299176  1 O  dxz        
-    27     -0.297327  2 C  dxz               35     -0.283219  5 H  s          
-    25      0.247266  2 C  dxx               28     -0.247266  2 C  dyy        
-    33      0.242421  4 H  s                 23      0.229696  2 C  py         
+    10      0.770865  1 O  dxx               13     -0.770865  1 O  dyy        
+    22     -0.281991  2 C  px                12      0.280333  1 O  dxz        
+    27     -0.278521  2 C  dxz               35     -0.272925  5 H  s          
+    33      0.255965  4 H  s                 23      0.252313  2 C  py         
+    14     -0.250830  1 O  dyz               25      0.248611  2 C  dxx        
 
- Vector   28  Occ=0.000000D+00  E= 1.905845D+00  Symmetry=e
-              MO Center= -5.0D-03, -2.8D-03, -5.8D-01, r^2= 9.2D-01
+ Vector   28  Occ=0.000000D+00  E= 1.905903D+00  Symmetry=e
+              MO Center= -4.5D-03, -3.6D-03, -5.8D-01, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.529925  1 O  dxy               26      0.494533  2 C  dxy        
-    31     -0.303478  3 H  s                 23      0.301048  2 C  py         
-    14     -0.299176  1 O  dyz               29      0.297327  2 C  dyz        
-    22      0.229696  2 C  px                12     -0.228268  1 O  dxz        
-    27      0.226857  2 C  dxz               33      0.187072  4 H  s          
+    11      1.541730  1 O  dxy               26      0.497222  2 C  dxy        
+    31     -0.305355  3 H  s                 23      0.281991  2 C  py         
+    14     -0.280333  1 O  dyz               29      0.278521  2 C  dyz        
+    22      0.252313  2 C  px                12     -0.250830  1 O  dxz        
+    27      0.249209  2 C  dxz               33      0.167366  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 2.233845D+00  Symmetry=a1
-              MO Center= -5.3D-17,  1.3D-16,  3.4D-01, r^2= 9.5D-01
+ Vector   29  Occ=0.000000D+00  E= 2.234270D+00  Symmetry=a1
+              MO Center= -9.2D-15,  2.4D-15,  3.4D-01, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.915691  2 C  dzz               25     -0.544372  2 C  dxx        
-    28     -0.544372  2 C  dyy                5     -0.500728  1 O  pz         
-     2     -0.432881  1 O  s                 24     -0.400519  2 C  pz         
-     9      0.338758  1 O  pz                31      0.252451  3 H  s          
-    33      0.252451  4 H  s                 35      0.252451  5 H  s          
+    30      0.915666  2 C  dzz               25     -0.544290  2 C  dxx        
+    28     -0.544290  2 C  dyy                5     -0.500689  1 O  pz         
+     2     -0.432945  1 O  s                 24     -0.400466  2 C  pz         
+     9      0.338930  1 O  pz                31      0.252447  3 H  s          
+    33      0.252447  4 H  s                 35      0.252447  5 H  s          
 
- Vector   30  Occ=0.000000D+00  E= 2.243098D+00  Symmetry=e
-              MO Center= -5.5D-02, -5.1D-02,  1.6D-01, r^2= 1.3D+00
+ Vector   30  Occ=0.000000D+00  E= 2.243490D+00  Symmetry=e
+              MO Center= -5.5D-02, -5.0D-02,  1.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.773723  2 C  dxx               28     -0.773723  2 C  dyy        
-    12      0.572590  1 O  dxz               14     -0.550868  1 O  dyz        
-    35     -0.542674  5 H  s                 33      0.530692  4 H  s          
-    22     -0.425838  2 C  px                23      0.409683  2 C  py         
-    10     -0.370285  1 O  dxx               13      0.370285  1 O  dyy        
+    25      0.773786  2 C  dxx               28     -0.773786  2 C  dyy        
+    12      0.575388  1 O  dxz               14     -0.548710  1 O  dyz        
+    35     -0.544026  5 H  s                 33      0.529319  4 H  s          
+    22     -0.427832  2 C  px                23      0.407995  2 C  py         
+    10     -0.369771  1 O  dxx               13      0.369771  1 O  dyy        
 
- Vector   31  Occ=0.000000D+00  E= 2.243098D+00  Symmetry=e
-              MO Center=  5.5D-02,  5.1D-02,  1.6D-01, r^2= 1.3D+00
+ Vector   31  Occ=0.000000D+00  E= 2.243490D+00  Symmetry=e
+              MO Center=  5.5D-02,  5.0D-02,  1.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.547445  2 C  dxy               11     -0.740570  1 O  dxy        
-    31     -0.619708  3 H  s                 14     -0.572590  1 O  dyz        
-    12     -0.550868  1 O  dxz               23      0.425838  2 C  py         
-    22      0.409683  2 C  px                33      0.320231  4 H  s          
-    35      0.299477  5 H  s                  8     -0.233942  1 O  py         
+    26      1.547572  2 C  dxy               11     -0.739541  1 O  dxy        
+    31     -0.619696  3 H  s                 14     -0.575388  1 O  dyz        
+    12     -0.548710  1 O  dxz               23      0.427832  2 C  py         
+    22      0.407995  2 C  px                33      0.322585  4 H  s          
+    35      0.297111  5 H  s                  8     -0.235032  1 O  py         
 
- Vector   32  Occ=0.000000D+00  E= 2.560454D+00  Symmetry=e
-              MO Center= -4.4D-03,  3.4D-03, -3.6D-02, r^2= 1.3D+00
+ Vector   32  Occ=0.000000D+00  E= 2.560764D+00  Symmetry=e
+              MO Center= -5.4D-03, -1.1D-03, -3.6D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.608051  2 C  dxz               12      1.459230  1 O  dxz        
-    35      0.361782  5 H  s                 26      0.322218  2 C  dxy        
-     7      0.307220  1 O  px                36     -0.255570  5 H  s          
-    31     -0.244039  3 H  s                 22     -0.204362  2 C  px         
-    25     -0.182773  2 C  dxx               28      0.182773  2 C  dyy        
+    27      1.417472  2 C  dxz               12      1.285731  1 O  dxz        
+    29     -0.766557  2 C  dyz               14     -0.695313  1 O  dyz        
+    35      0.359255  5 H  s                  7      0.270678  1 O  px         
+    33     -0.253771  4 H  s                 36     -0.253622  5 H  s          
+    25     -0.233727  2 C  dxx               28      0.233727  2 C  dyy        
 
- Vector   33  Occ=0.000000D+00  E= 2.560454D+00  Symmetry=e
-              MO Center=  4.4D-03, -3.4D-03, -3.6D-02, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.560764D+00  Symmetry=e
+              MO Center=  5.4D-03,  1.1D-03, -3.6D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.608051  2 C  dyz               14      1.459230  1 O  dyz        
-    26      0.365545  2 C  dxy               33      0.349771  4 H  s          
-     8      0.307220  1 O  py                31     -0.276854  3 H  s          
-    34     -0.247086  4 H  s                 23     -0.204362  2 C  py         
-    32      0.195575  3 H  s                 25      0.161109  2 C  dxx        
+    29      1.417472  2 C  dyz               14      1.285731  1 O  dyz        
+    27      0.766557  2 C  dxz               12      0.695313  1 O  dxz        
+    26      0.467455  2 C  dxy               31     -0.353931  3 H  s          
+     8      0.270678  1 O  py                33      0.268317  4 H  s          
+    32      0.249863  3 H  s                 34     -0.189423  4 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.909014D+00  Symmetry=a1
-              MO Center= -2.9D-17, -3.9D-17, -4.7D-01, r^2= 1.3D+00
+ Vector   34  Occ=0.000000D+00  E= 2.909316D+00  Symmetry=a1
+              MO Center=  3.8D-17, -4.6D-17, -4.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.571191  1 O  s                 21     -1.656412  2 C  s          
-     9      1.541666  1 O  pz                15      1.265233  1 O  dzz        
-    20      1.000791  2 C  pz                30     -0.832274  2 C  dzz        
-     2     -0.785266  1 O  s                 24      0.786219  2 C  pz         
-    10     -0.678784  1 O  dxx               13     -0.678784  1 O  dyy        
+     6      2.571646  1 O  s                 21     -1.656550  2 C  s          
+     9      1.541830  1 O  pz                15      1.265136  1 O  dzz        
+    20      1.000830  2 C  pz                30     -0.832446  2 C  dzz        
+     2     -0.785327  1 O  s                 24      0.786408  2 C  pz         
+    10     -0.678827  1 O  dxx               13     -0.678827  1 O  dyy        
 
- Vector   35  Occ=0.000000D+00  E= 3.731507D+00  Symmetry=a1
-              MO Center=  2.7D-17,  2.8D-17, -7.9D-01, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 3.731455D+00  Symmetry=a1
+              MO Center= -1.2D-17, -2.1D-17, -7.9D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.509101  1 O  s                 10     -1.697234  1 O  dxx        
-    13     -1.697234  1 O  dyy               21     -1.581498  2 C  s          
-    15     -1.397440  1 O  dzz                9      0.959495  1 O  pz         
-    24      0.793796  2 C  pz                 1     -0.491066  1 O  s          
-    17      0.389416  2 C  s                  5     -0.203667  1 O  pz         
+     6      4.509027  1 O  s                 10     -1.697210  1 O  dxx        
+    13     -1.697210  1 O  dyy               21     -1.581652  2 C  s          
+    15     -1.397530  1 O  dzz                9      0.959485  1 O  pz         
+    24      0.793794  2 C  pz                 1     -0.491071  1 O  s          
+    17      0.389014  2 C  s                  5     -0.203717  1 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.266608D+00  Symmetry=a1
-              MO Center= -4.7D-17, -8.7D-17,  5.8D-01, r^2= 8.6D-01
+ Vector   36  Occ=0.000000D+00  E= 4.267122D+00  Symmetry=a1
+              MO Center=  1.2D-16,  8.1D-18,  5.8D-01, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.880176  2 C  s                 21      2.237347  2 C  s          
-    30     -2.108360  2 C  dzz               25     -1.824219  2 C  dxx        
-    28     -1.824219  2 C  dyy               15      0.540157  1 O  dzz        
-    32     -0.517764  3 H  s                 34     -0.517764  4 H  s          
-    36     -0.517764  5 H  s                  6     -0.486996  1 O  s          
+    17      2.880249  2 C  s                 21      2.237146  2 C  s          
+    30     -2.108329  2 C  dzz               25     -1.824263  2 C  dxx        
+    28     -1.824263  2 C  dyy               15      0.539935  1 O  dzz        
+    32     -0.517748  3 H  s                 34     -0.517748  4 H  s          
+    36     -0.517748  5 H  s                  6     -0.486443  1 O  s          
 
 
  center of mass
@@ -943,17 +954,20 @@ task dft optimize
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000     -0.000000
-     1   0 0 1      1.165518      0.582759      0.582759      0.000000
+     1   0 0 1      1.169710      0.584855      0.584855      0.000000
 
-     2   2 0 0    -11.436397     -8.455945     -8.455945      5.475494
+     2   2 0 0    -11.432348     -8.453921     -8.453921      5.475494
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0    -11.436397     -8.455945     -8.455945      5.475494
+     2   0 2 0    -11.432348     -8.453921     -8.453921      5.475494
      2   0 1 1      0.000000      0.000000      0.000000     -0.000000
-     2   0 0 2    -14.194268    -24.760427    -24.760427     35.326586
+     2   0 0 2    -14.197113    -24.761850    -24.761850     35.326586
+
 
+ Parallel integral file used       4 records with       0 large values
 
- Task  times  cpu:        1.6s     wall:        1.6s
+
+ Task  times  cpu:        0.8s     wall:        0.8s
 
 
                                 NWChem Input Module
@@ -974,7 +988,7 @@ task dft optimize
  fixed trust radius                (trust) =   0.300000
  maximum step size to saddle      (sadstp) =   0.100000
  energy precision                  (eprec) =   5.0D-06
- maximum number of steps          (nptopt) =   20
+ maximum number of steps          (nptopt) =   40
  initial hessian option           (inhess) =    0
  line search option               (linopt) =    1
  hessian update option            (modupd) =    1
@@ -1084,19 +1098,6 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -1120,6 +1121,19 @@ task dft optimize
  molecular surface =     63.480 angstrom**2
  molecular volume  =     35.859 angstrom**3
  G(cav/disp)       =      1.177 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -1137,7 +1151,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -1179,7 +1193,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -1210,44 +1224,56 @@ task dft optimize
     11 e          12 e          13 a1         14 e          15 e       
     16 a1         17 a1         18 e          19 e       
 
-   Time after variat. SCF:      1.7
-   Time prior to 1st pass:      1.7
+   Time after variat. SCF:      0.8
+   Time prior to 1st pass:      0.8
+
+ #quartets = 6.629D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3cona_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120113
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
 
  Grid_pts file          = ./h3cona_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     13        Max. recs in file   = 506625431
+ Max. records in memory =      7        Max. recs in file   =    640557
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      125.12           125121392
-          Stack Space remaining (MW):      208.70           208704204
+           Heap Space remaining (MW):       12.82            12821548
+          Stack Space remaining (MW):       13.11            13106860
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -115.1908360081 -1.50D+02  1.24D-07  9.62D-12     1.8
- d= 0,ls=0.0,diis     2   -115.1908360112 -3.10D-09  9.11D-08  1.47D-11     1.9
+ d= 0,ls=0.0,diis     1   -115.1886807885 -1.50D+02  6.37D-07  3.79D-10     1.0
+ d= 0,ls=0.0,diis     2   -115.1886807885 -1.25D-11  4.24D-07  3.22D-10     1.0
 
 
-         Total DFT energy =     -115.190836011225
-      One electron energy =     -235.172047584373
-           Coulomb energy =       96.678334298159
-    Exchange-Corr. energy =      -15.446815985131
+         Total DFT energy =     -115.188680788543
+      One electron energy =     -235.170066962890
+           Coulomb energy =       96.680209633370
+    Exchange-Corr. energy =      -15.446971686951
  Nuclear repulsion energy =       34.505872551266
 
-             COSMO energy =        4.243820708854
+             COSMO energy =        4.242275676662
 
- Numeric. integr. density =       17.999999821803
+ Numeric. integr. density =       17.999999825154
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.2s
 
 
                                    COSMO solvation results
                                    -----------------------
 
                  gas phase energy =         0.000000000000
-                 sol phase energy =      -115.190836011225
- (electrostatic) solvation energy =       115.190836011225 (72283.34 kcal/mol)
+                 sol phase energy =      -115.188680788543
+ (electrostatic) solvation energy =       115.188680788543 (72281.99 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -1262,357 +1288,357 @@ task dft optimize
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.897002D+01  Symmetry=a1
-              MO Center=  1.3D-26, -8.2D-24, -7.9D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.896991D+01  Symmetry=a1
+              MO Center=  8.2D-25,  1.2D-23, -7.9D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.992900  1 O  s                  2      0.026034  1 O  s          
+     1      0.992900  1 O  s                  2      0.026033  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.016320D+01  Symmetry=a1
-              MO Center=  7.1D-18, -1.2D-17,  5.6D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.016266D+01  Symmetry=a1
+              MO Center= -2.0D-18,  7.1D-18,  5.6D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.992926  2 C  s                 17      0.048822  2 C  s          
+    16      0.992925  2 C  s                 17      0.048823  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-8.461578D-01  Symmetry=a1
-              MO Center=  8.3D-19, -2.4D-18, -3.7D-01, r^2= 6.8D-01
+ Vector    3  Occ=2.000000D+00  E=-8.459022D-01  Symmetry=a1
+              MO Center=  3.5D-16, -5.7D-16, -3.7D-01, r^2= 6.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.415435  1 O  s                  2      0.405503  1 O  s          
-    17      0.220676  2 C  s                  1     -0.189906  1 O  s          
-    21      0.130499  2 C  s                 20     -0.127059  2 C  pz         
-     5      0.124854  1 O  pz                16     -0.115834  2 C  s          
-    31      0.044862  3 H  s                 33      0.044862  4 H  s          
+     6      0.416056  1 O  s                  2      0.405609  1 O  s          
+    17      0.220494  2 C  s                  1     -0.190003  1 O  s          
+    21      0.130104  2 C  s                 20     -0.127065  2 C  pz         
+     5      0.124766  1 O  pz                16     -0.115721  2 C  s          
+    31      0.044788  3 H  s                 33      0.044788  4 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.834950D-01  Symmetry=a1
-              MO Center= -2.4D-17, -8.3D-18,  6.2D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-5.830826D-01  Symmetry=a1
+              MO Center= -1.7D-16, -3.4D-17,  6.2D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17     -0.310316  2 C  s                  6      0.297582  1 O  s          
-    21     -0.279740  2 C  s                  2      0.220110  1 O  s          
-    20     -0.204057  2 C  pz                16      0.154156  2 C  s          
-    31     -0.148999  3 H  s                 33     -0.148999  4 H  s          
-    35     -0.148999  5 H  s                  1     -0.103329  1 O  s          
+    17     -0.310456  2 C  s                  6      0.297104  1 O  s          
+    21     -0.279873  2 C  s                  2      0.219911  1 O  s          
+    20     -0.203834  2 C  pz                16      0.154246  2 C  s          
+    31     -0.148964  3 H  s                 33     -0.148964  4 H  s          
+    35     -0.148964  5 H  s                  1     -0.103223  1 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-3.717792D-01  Symmetry=e
-              MO Center=  2.0D-01,  5.3D-02,  6.0D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-3.712219D-01  Symmetry=e
+              MO Center=  2.0D-01,  7.0D-02,  6.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.371552  2 C  py                31      0.237281  3 H  s          
-    32      0.230448  3 H  s                 18      0.212100  2 C  px         
-    33     -0.174780  4 H  s                 34     -0.169747  4 H  s          
-    23      0.162639  2 C  py                 4      0.153500  1 O  py         
-    22      0.092842  2 C  px                 8      0.091321  1 O  py         
+    19      0.362078  2 C  py                31      0.239792  3 H  s          
+    32      0.232782  3 H  s                 18      0.227910  2 C  px         
+    33     -0.167121  4 H  s                 34     -0.162235  4 H  s          
+    23      0.158372  2 C  py                 4      0.149901  1 O  py         
+    22      0.099688  2 C  px                 3      0.094355  1 O  px         
 
- Vector    6  Occ=2.000000D+00  E=-3.717792D-01  Symmetry=e
-              MO Center= -2.0D-01, -5.3D-02,  6.0D-01, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-3.712219D-01  Symmetry=e
+              MO Center= -2.0D-01, -7.0D-02,  6.0D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.371552  2 C  px                35     -0.237904  5 H  s          
-    36     -0.231053  5 H  s                 19     -0.212100  2 C  py         
-    33      0.173079  4 H  s                 34      0.168095  4 H  s          
-    22      0.162639  2 C  px                 3      0.153500  1 O  px         
-    23     -0.092842  2 C  py                 7      0.091321  1 O  px         
+    18      0.362078  2 C  px                35     -0.234931  5 H  s          
+    19     -0.227910  2 C  py                36     -0.228063  5 H  s          
+    33      0.180401  4 H  s                 34      0.175127  4 H  s          
+    22      0.158372  2 C  px                 3      0.149901  1 O  px         
+    23     -0.099688  2 C  py                 4     -0.094355  1 O  py         
 
- Vector    7  Occ=2.000000D+00  E=-2.930940D-01  Symmetry=a1
-              MO Center=  4.2D-19, -3.8D-18, -5.6D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-2.929237D-01  Symmetry=a1
+              MO Center=  5.3D-17, -1.2D-17, -5.6D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.481082  1 O  pz                 6     -0.451618  1 O  s          
-    20     -0.362045  2 C  pz                 9      0.299817  1 O  pz         
-    21      0.142501  2 C  s                 24     -0.139566  2 C  pz         
-     2     -0.120493  1 O  s                 17      0.101459  2 C  s          
-    32     -0.084752  3 H  s                 34     -0.084752  4 H  s          
+     5      0.481182  1 O  pz                 6     -0.451704  1 O  s          
+    20     -0.362027  2 C  pz                 9      0.299846  1 O  pz         
+    21      0.142351  2 C  s                 24     -0.139652  2 C  pz         
+     2     -0.120103  1 O  s                 17      0.101372  2 C  s          
+    32     -0.084744  3 H  s                 34     -0.084744  4 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-1.332763D-01  Symmetry=e
-              MO Center=  5.1D-02,  5.7D-02, -4.9D-01, r^2= 1.3D+00
+ Vector    8  Occ=2.000000D+00  E=-1.332050D-01  Symmetry=e
+              MO Center=  6.6D-02,  3.9D-02, -4.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.420628  1 O  px                 4      0.395980  1 O  py         
-     7      0.360916  1 O  px                 8      0.339767  1 O  py         
-    32     -0.335603  3 H  s                 36      0.176574  5 H  s          
-    34      0.159029  4 H  s                 31     -0.157550  3 H  s          
-    35      0.082893  5 H  s                 33      0.074657  4 H  s          
+     4      0.456164  1 O  py                 8      0.391780  1 O  py         
+     3      0.354159  1 O  px                32     -0.332397  3 H  s          
+     7      0.304172  1 O  px                34      0.202435  4 H  s          
+    31     -0.156444  3 H  s                 36      0.129962  5 H  s          
+    33      0.095277  4 H  s                 19     -0.072816  2 C  py         
 
- Vector    9  Occ=2.000000D+00  E=-1.332763D-01  Symmetry=e
-              MO Center= -5.1D-02, -5.7D-02, -4.9D-01, r^2= 1.3D+00
+ Vector    9  Occ=2.000000D+00  E=-1.332050D-01  Symmetry=e
+              MO Center= -6.6D-02, -3.9D-02, -4.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4     -0.420628  1 O  py                 3      0.395980  1 O  px         
-     8     -0.360916  1 O  py                 7      0.339767  1 O  px         
-    34     -0.295706  4 H  s                 36      0.285576  5 H  s          
-    33     -0.138820  4 H  s                 35      0.134065  5 H  s          
-    19      0.066756  2 C  py                18     -0.062844  2 C  px         
+     3      0.456164  1 O  px                 7      0.391780  1 O  px         
+     4     -0.354159  1 O  py                36      0.308786  5 H  s          
+     8     -0.304172  1 O  py                34     -0.266943  4 H  s          
+    35      0.145331  5 H  s                 33     -0.125638  4 H  s          
+    18     -0.072816  2 C  px                22      0.066330  2 C  px         
 
- Vector   10  Occ=0.000000D+00  E= 1.403479D-01  Symmetry=a1
-              MO Center= -5.0D-16, -2.9D-17,  1.1D+00, r^2= 3.4D+00
+ Vector   10  Occ=0.000000D+00  E= 1.410127D-01  Symmetry=a1
+              MO Center= -5.5D-15, -8.5D-15,  1.1D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.322753  2 C  s                 32     -1.191474  3 H  s          
-    34     -1.191474  4 H  s                 36     -1.191474  5 H  s          
-    24      0.755860  2 C  pz                20      0.218597  2 C  pz         
-    17      0.150847  2 C  s                 16     -0.138828  2 C  s          
-     6      0.070723  1 O  s                  5     -0.032936  1 O  pz         
+    21      2.325936  2 C  s                 32     -1.191617  3 H  s          
+    34     -1.191617  4 H  s                 36     -1.191617  5 H  s          
+    24      0.752277  2 C  pz                20      0.218607  2 C  pz         
+    17      0.150791  2 C  s                 16     -0.138951  2 C  s          
+     6      0.066570  1 O  s                  5     -0.033345  1 O  pz         
 
- Vector   11  Occ=0.000000D+00  E= 2.137990D-01  Symmetry=e
-              MO Center= -4.3D-01, -1.3D-01,  9.1D-01, r^2= 2.8D+00
+ Vector   11  Occ=0.000000D+00  E= 2.143355D-01  Symmetry=e
+              MO Center= -3.6D-01, -2.7D-01,  9.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.703735  5 H  s                 34     -1.276303  4 H  s          
-    22      1.155498  2 C  px                23     -0.695623  2 C  py         
-    32     -0.427431  3 H  s                 18      0.392418  2 C  px         
-     7     -0.271634  1 O  px                19     -0.236240  2 C  py         
-     8      0.163526  1 O  py                 3     -0.124816  1 O  px         
+    36     -1.594851  5 H  s                 34      1.468364  4 H  s          
+    22     -1.019587  2 C  px                23      0.883479  2 C  py         
+    18     -0.346038  2 C  px                19      0.299844  2 C  py         
+     7      0.239546  1 O  px                 8     -0.207568  1 O  py         
+    32      0.126487  3 H  s                  3      0.109832  1 O  px         
 
- Vector   12  Occ=0.000000D+00  E= 2.137990D-01  Symmetry=e
-              MO Center=  4.3D-01,  1.3D-01,  9.1D-01, r^2= 2.8D+00
+ Vector   12  Occ=0.000000D+00  E= 2.143355D-01  Symmetry=e
+              MO Center=  3.6D-01,  2.7D-01,  9.1D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.720526  3 H  s                 34     -1.230429  4 H  s          
-    23     -1.155498  2 C  py                22     -0.695623  2 C  px         
-    36     -0.490097  5 H  s                 19     -0.392418  2 C  py         
-     8      0.271634  1 O  py                18     -0.236240  2 C  px         
-     7      0.163526  1 O  px                 4      0.124816  1 O  py         
+    32      1.768548  3 H  s                 23     -1.019587  2 C  py         
+    34     -0.993815  4 H  s                 22     -0.883479  2 C  px         
+    36     -0.774733  5 H  s                 19     -0.346038  2 C  py         
+    18     -0.299844  2 C  px                 8      0.239546  1 O  py         
+     7      0.207568  1 O  px                 4      0.109832  1 O  py         
 
- Vector   13  Occ=0.000000D+00  E= 2.546255D-01  Symmetry=a1
-              MO Center=  4.5D-18, -2.5D-16,  5.6D-01, r^2= 2.5D+00
+ Vector   13  Occ=0.000000D+00  E= 2.549991D-01  Symmetry=a1
+              MO Center= -1.2D-16,  3.3D-16,  5.6D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.676596  1 O  s                 24      1.624548  2 C  pz         
-    21     -1.532636  2 C  s                  9      0.934248  1 O  pz         
-     5      0.265549  1 O  pz                20      0.131429  2 C  pz         
-     1     -0.104183  1 O  s                 32      0.096182  3 H  s          
-    34      0.096182  4 H  s                 36      0.096182  5 H  s          
+     6      1.675995  1 O  s                 24      1.625759  2 C  pz         
+    21     -1.527577  2 C  s                  9      0.934071  1 O  pz         
+     5      0.265347  1 O  pz                20      0.131905  2 C  pz         
+     1     -0.104195  1 O  s                 32      0.093908  3 H  s          
+    34      0.093908  4 H  s                 36      0.093908  5 H  s          
 
- Vector   14  Occ=0.000000D+00  E= 6.132174D-01  Symmetry=e
-              MO Center= -2.0D-01, -1.4D-01,  5.0D-01, r^2= 2.0D+00
+ Vector   14  Occ=0.000000D+00  E= 6.138211D-01  Symmetry=e
+              MO Center=  3.2D-02,  2.4D-01,  5.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.360835  2 C  py                22      1.163861  2 C  px         
-    19     -0.572679  2 C  py                32     -0.498066  3 H  s          
-    18     -0.489786  2 C  px                31     -0.454509  3 H  s          
-    34      0.282685  4 H  s                 33      0.257964  4 H  s          
-    36      0.215380  5 H  s                  8     -0.197133  1 O  py         
+    23      1.605248  2 C  py                22     -0.793047  2 C  px         
+    19     -0.675693  2 C  py                34      0.489703  4 H  s          
+    33      0.446977  4 H  s                 18      0.333815  2 C  px         
+    36     -0.329524  5 H  s                 35     -0.300774  5 H  s          
+     8     -0.232395  1 O  py                 4     -0.174519  1 O  py         
 
- Vector   15  Occ=0.000000D+00  E= 6.132174D-01  Symmetry=e
-              MO Center=  2.0D-01,  1.4D-01,  5.0D-01, r^2= 2.0D+00
+ Vector   15  Occ=0.000000D+00  E= 6.138211D-01  Symmetry=e
+              MO Center= -3.2D-02, -2.4D-01,  5.0D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.360835  2 C  px                23     -1.163861  2 C  py         
-    18     -0.572679  2 C  px                19      0.489786  2 C  py         
-    36      0.450767  5 H  s                 34     -0.411908  4 H  s          
-    35      0.411346  5 H  s                 33     -0.375886  4 H  s          
-     7     -0.197133  1 O  px                 8      0.168599  1 O  py         
+    22      1.605248  2 C  px                23      0.793047  2 C  py         
+    18     -0.675693  2 C  px                32     -0.472981  3 H  s          
+    31     -0.431714  3 H  s                 36      0.375209  5 H  s          
+    35      0.342473  5 H  s                 19     -0.333815  2 C  py         
+     7     -0.232395  1 O  px                 3     -0.174519  1 O  px         
 
- Vector   16  Occ=0.000000D+00  E= 6.438755D-01  Symmetry=a1
-              MO Center=  7.2D-16, -6.8D-16,  2.2D-01, r^2= 1.4D+00
+ Vector   16  Occ=0.000000D+00  E= 6.442867D-01  Symmetry=a1
+              MO Center= -4.3D-17, -2.3D-17,  2.2D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.150018  2 C  pz                20     -1.018765  2 C  pz         
-     6      0.593083  1 O  s                 17      0.405167  2 C  s          
-     5     -0.392248  1 O  pz                 2     -0.195995  1 O  s          
-    32     -0.143618  3 H  s                 34     -0.143618  4 H  s          
-    36     -0.143618  5 H  s                 15      0.121738  1 O  dzz        
+    24      1.150146  2 C  pz                20     -1.018631  2 C  pz         
+     6      0.592518  1 O  s                 17      0.405173  2 C  s          
+     5     -0.392394  1 O  pz                 2     -0.195723  1 O  s          
+    32     -0.143921  3 H  s                 34     -0.143921  4 H  s          
+    36     -0.143921  5 H  s                 15      0.121927  1 O  dzz        
 
- Vector   17  Occ=0.000000D+00  E= 8.915879D-01  Symmetry=a1
-              MO Center= -7.2D-14, -2.3D-14, -5.6D-01, r^2= 2.5D+00
+ Vector   17  Occ=0.000000D+00  E= 8.916346D-01  Symmetry=a1
+              MO Center=  1.4D-14,  3.1D-15, -5.6D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.417721  1 O  s                 21      1.033538  2 C  s          
-     2     -0.866302  1 O  s                  9     -0.627657  1 O  pz         
-     5      0.483120  1 O  pz                24      0.463497  2 C  pz         
-    31     -0.398119  3 H  s                 33     -0.398119  4 H  s          
-    35     -0.398119  5 H  s                 15     -0.340599  1 O  dzz        
+     6      1.419681  1 O  s                 21      1.034887  2 C  s          
+     2     -0.867019  1 O  s                  9     -0.628339  1 O  pz         
+     5      0.484066  1 O  pz                24      0.464622  2 C  pz         
+    31     -0.396731  3 H  s                 33     -0.396731  4 H  s          
+    35     -0.396731  5 H  s                 15     -0.340997  1 O  dzz        
 
- Vector   18  Occ=0.000000D+00  E= 8.924072D-01  Symmetry=e
-              MO Center=  3.1D-01, -2.3D-01,  8.6D-01, r^2= 2.0D+00
+ Vector   18  Occ=0.000000D+00  E= 8.929445D-01  Symmetry=e
+              MO Center=  3.8D-01, -5.0D-02,  8.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.519682  4 H  s                 23      1.261475  2 C  py         
-    32     -1.221069  3 H  s                 19     -0.814486  2 C  py         
-    33     -0.777373  4 H  s                 31      0.624622  3 H  s          
-    36     -0.298613  5 H  s                 29      0.222685  2 C  dyz        
-    26      0.185390  2 C  dxy                8     -0.175171  1 O  py         
+    32      1.444047  3 H  s                 34     -1.339161  4 H  s          
+    23     -1.198053  2 C  py                19      0.773460  2 C  py         
+    31     -0.738671  3 H  s                 33      0.685019  4 H  s          
+    22     -0.406324  2 C  px                18      0.262322  2 C  px         
+    26     -0.219231  2 C  dxy               29     -0.211536  2 C  dyz        
 
- Vector   19  Occ=0.000000D+00  E= 8.924072D-01  Symmetry=e
-              MO Center= -3.1D-01,  2.3D-01,  8.6D-01, r^2= 2.0D+00
+ Vector   19  Occ=0.000000D+00  E= 8.929445D-01  Symmetry=e
+              MO Center= -3.8D-01,  5.0D-02,  8.6D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.582374  5 H  s                 22      1.261475  2 C  px         
-    32     -1.049793  3 H  s                 18     -0.814486  2 C  px         
-    35     -0.809442  5 H  s                 31      0.537008  3 H  s          
-    34     -0.532580  4 H  s                 33      0.272434  4 H  s          
-    27      0.222685  2 C  dxz                7     -0.175171  1 O  px         
+    36      1.606886  5 H  s                 22      1.198053  2 C  px         
+    34     -0.894277  4 H  s                 35     -0.821968  5 H  s          
+    18     -0.773460  2 C  px                32     -0.712609  3 H  s          
+    33      0.457448  4 H  s                 23     -0.406324  2 C  py         
+    31      0.364520  3 H  s                 19      0.262322  2 C  py         
 
- Vector   20  Occ=0.000000D+00  E= 9.715307D-01  Symmetry=a1
-              MO Center=  2.0D-15,  6.7D-16,  6.2D-01, r^2= 2.4D+00
+ Vector   20  Occ=0.000000D+00  E= 9.720146D-01  Symmetry=a1
+              MO Center=  1.1D-14, -4.0D-15,  6.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.327578  2 C  s                 17     -1.045315  2 C  s          
-    32     -0.866400  3 H  s                 34     -0.866400  4 H  s          
-    36     -0.866400  5 H  s                  9     -0.604685  1 O  pz         
-    31      0.570642  3 H  s                 33      0.570642  4 H  s          
-    35      0.570642  5 H  s                 20     -0.459588  2 C  pz         
+    21      2.323107  2 C  s                 17     -1.043820  2 C  s          
+    32     -0.865648  3 H  s                 34     -0.865648  4 H  s          
+    36     -0.865648  5 H  s                  9     -0.603670  1 O  pz         
+    31      0.571576  3 H  s                 33      0.571576  4 H  s          
+    35      0.571576  5 H  s                 20     -0.459636  2 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 1.078138D+00  Symmetry=a1
-              MO Center= -1.5D-14, -2.7D-15,  2.8D-01, r^2= 2.6D+00
+ Vector   21  Occ=0.000000D+00  E= 1.078043D+00  Symmetry=e
+              MO Center= -3.6D-04, -1.7D-02, -8.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      3.782354  2 C  s                 17     -1.652091  2 C  s          
-    32     -0.945297  3 H  s                 34     -0.945297  4 H  s          
-    36     -0.945297  5 H  s                 24      0.864816  2 C  pz         
-     9      0.643436  1 O  pz                 5     -0.480201  1 O  pz         
-    31     -0.235460  3 H  s                 33     -0.235460  4 H  s          
+     7      1.127981  1 O  px                 3     -0.878399  1 O  px         
+    22     -0.606465  2 C  px                 8      0.480885  1 O  py         
+     4     -0.374483  1 O  py                23     -0.258551  2 C  py         
+    26      0.164301  2 C  dxy               31      0.139957  3 H  s          
+    32      0.139812  3 H  s                 35     -0.118729  5 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.078273D+00  Symmetry=e
-              MO Center=  1.7D-02,  1.6D-03, -8.0D-01, r^2= 1.3D+00
+ Vector   22  Occ=0.000000D+00  E= 1.078043D+00  Symmetry=e
+              MO Center=  3.6D-04,  1.7D-02, -8.0D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.110549  1 O  px                 3     -0.864707  1 O  px         
-    22     -0.597127  2 C  px                 8     -0.520017  1 O  py         
-     4      0.404901  1 O  py                23      0.279606  2 C  py         
-    35     -0.148345  5 H  s                 36     -0.148635  5 H  s          
-    12     -0.097178  1 O  dxz               33      0.097037  4 H  s          
+     8      1.127981  1 O  py                 4     -0.878399  1 O  py         
+    23     -0.606465  2 C  py                 7     -0.480885  1 O  px         
+     3      0.374483  1 O  px                22      0.258551  2 C  px         
+    33     -0.149353  4 H  s                 34     -0.149198  4 H  s          
+    14     -0.098896  1 O  dyz               35      0.093061  5 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 1.078273D+00  Symmetry=e
-              MO Center= -1.7D-02, -1.6D-03, -8.0D-01, r^2= 1.3D+00
+ Vector   23  Occ=0.000000D+00  E= 1.078578D+00  Symmetry=a1
+              MO Center=  3.4D-15, -2.6D-15,  2.8D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.110549  1 O  py                 4     -0.864707  1 O  py         
-    23     -0.597127  2 C  py                 7      0.520017  1 O  px         
-     3     -0.404901  1 O  px                22     -0.279606  2 C  px         
-    26      0.166773  2 C  dxy               31      0.141671  3 H  s          
-    32      0.141949  3 H  s                 33     -0.115270  4 H  s          
+    21      3.784403  2 C  s                 17     -1.652767  2 C  s          
+    32     -0.945866  3 H  s                 34     -0.945866  4 H  s          
+    36     -0.945866  5 H  s                 24      0.864830  2 C  pz         
+     9      0.642669  1 O  pz                 5     -0.479710  1 O  pz         
+    31     -0.235303  3 H  s                 33     -0.235303  4 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 1.553185D+00  Symmetry=a1
-              MO Center= -2.5D-17,  1.7D-16, -1.4D-01, r^2= 2.1D+00
+ Vector   24  Occ=0.000000D+00  E= 1.553422D+00  Symmetry=a1
+              MO Center=  3.4D-16,  1.8D-16, -1.3D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.507930  1 O  s                 21     -4.368057  2 C  s          
-     9      1.763733  1 O  pz                 2     -1.506830  1 O  s          
-    24      1.105239  2 C  pz                17      0.878708  2 C  s          
-    15     -0.615038  1 O  dzz               32      0.435582  3 H  s          
-    34      0.435582  4 H  s                 36      0.435582  5 H  s          
+     6      4.507450  1 O  s                 21     -4.368436  2 C  s          
+     9      1.763993  1 O  pz                 2     -1.506453  1 O  s          
+    24      1.105414  2 C  pz                17      0.878984  2 C  s          
+    15     -0.614990  1 O  dzz               32      0.435511  3 H  s          
+    34      0.435511  4 H  s                 36      0.435511  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.595939D+00  Symmetry=e
-              MO Center= -2.9D-03,  8.8D-03,  9.0D-02, r^2= 1.1D+00
+ Vector   25  Occ=0.000000D+00  E= 1.596295D+00  Symmetry=e
+              MO Center= -5.2D-03, -7.6D-03,  9.0D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.023153  2 C  dyz               14     -0.798476  1 O  dyz        
-    26     -0.415581  2 C  dxy               25     -0.337549  2 C  dxx        
-    28      0.337549  2 C  dyy               27     -0.243450  2 C  dxz        
-    34     -0.193383  4 H  s                 12      0.189990  1 O  dxz        
-    23     -0.188630  2 C  py                19      0.175163  2 C  py         
+    27     -0.809576  2 C  dxz               26      0.789170  2 C  dxy        
+    29     -0.670982  2 C  dyz               12      0.632148  1 O  dxz        
+    14      0.523928  1 O  dyz               11      0.255355  1 O  dxy        
+    32     -0.192583  3 H  s                 22      0.149064  2 C  px         
+    18     -0.138675  2 C  px                23      0.123546  2 C  py         
 
- Vector   26  Occ=0.000000D+00  E= 1.595939D+00  Symmetry=e
-              MO Center=  2.9D-03, -8.8D-03,  9.0D-02, r^2= 1.1D+00
+ Vector   26  Occ=0.000000D+00  E= 1.596295D+00  Symmetry=e
+              MO Center=  5.2D-03,  7.6D-03,  9.0D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.023153  2 C  dxz               12     -0.798476  1 O  dxz        
-    26     -0.675099  2 C  dxy               29      0.243450  2 C  dyz        
-    11     -0.218204  1 O  dxy               25      0.207790  2 C  dxx        
-    28     -0.207790  2 C  dyy               14     -0.189990  1 O  dyz        
-    22     -0.188630  2 C  px                18      0.175163  2 C  px         
+    29      0.809576  2 C  dyz               27     -0.670982  2 C  dxz        
+    14     -0.632148  1 O  dyz               12      0.523928  1 O  dxz        
+    25     -0.394585  2 C  dxx               28      0.394585  2 C  dyy        
+    34     -0.175795  4 H  s                 36      0.157768  5 H  s          
+    23     -0.149064  2 C  py                19      0.138675  2 C  py         
 
- Vector   27  Occ=0.000000D+00  E= 1.905846D+00  Symmetry=e
-              MO Center=  5.1D-03,  2.6D-03, -5.8D-01, r^2= 9.2D-01
+ Vector   27  Occ=0.000000D+00  E= 1.905904D+00  Symmetry=e
+              MO Center=  4.0D-03,  4.1D-03, -5.8D-01, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.761906  1 O  dxx               13     -0.761906  1 O  dyy        
-    22     -0.307142  2 C  px                12      0.305232  1 O  dxz        
-    27     -0.303345  2 C  dxz               35     -0.286260  5 H  s          
-    11     -0.246924  1 O  dxy               25      0.246278  2 C  dxx        
-    28     -0.246278  2 C  dyy               33      0.237280  4 H  s          
+    10      0.772050  1 O  dxx               13     -0.772050  1 O  dyy        
+    22     -0.266949  2 C  px                23      0.268179  2 C  py         
+    12      0.265379  1 O  dxz               14     -0.266601  1 O  dyz        
+    33      0.265204  4 H  s                 27     -0.263665  2 C  dxz        
+    29      0.264879  2 C  dyz               35     -0.264502  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 1.905846D+00  Symmetry=e
-              MO Center= -5.1D-03, -2.6D-03, -5.8D-01, r^2= 9.2D-01
+ Vector   28  Occ=0.000000D+00  E= 1.905904D+00  Symmetry=e
+              MO Center= -4.0D-03, -4.1D-03, -5.8D-01, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.523812  1 O  dxy               26      0.492557  2 C  dxy        
-    23      0.307142  2 C  py                14     -0.305232  1 O  dyz        
-    29      0.303345  2 C  dyz               31     -0.302266  3 H  s          
-    22      0.221482  2 C  px                12     -0.220104  1 O  dxz        
-    27      0.218744  2 C  dxz               33      0.193551  4 H  s          
+    11      1.544101  1 O  dxy               26      0.497992  2 C  dxy        
+    31     -0.305826  3 H  s                 22      0.268179  2 C  px         
+    12     -0.266601  1 O  dxz               23      0.266949  2 C  py         
+    14     -0.265379  1 O  dyz               27      0.264879  2 C  dxz        
+    29      0.263665  2 C  dyz               35      0.153522  5 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 2.233845D+00  Symmetry=a1
-              MO Center= -3.6D-15, -7.2D-16,  3.4D-01, r^2= 9.5D-01
+ Vector   29  Occ=0.000000D+00  E= 2.234269D+00  Symmetry=a1
+              MO Center= -2.8D-17, -3.5D-17,  3.4D-01, r^2= 9.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.915691  2 C  dzz               25     -0.544372  2 C  dxx        
-    28     -0.544372  2 C  dyy                5     -0.500728  1 O  pz         
-     2     -0.432881  1 O  s                 24     -0.400519  2 C  pz         
-     9      0.338758  1 O  pz                31      0.252451  3 H  s          
-    33      0.252451  4 H  s                 35      0.252451  5 H  s          
+    30      0.915667  2 C  dzz               25     -0.544291  2 C  dxx        
+    28     -0.544291  2 C  dyy                5     -0.500690  1 O  pz         
+     2     -0.432945  1 O  s                 24     -0.400466  2 C  pz         
+     9      0.338928  1 O  pz                31      0.252447  3 H  s          
+    33      0.252447  4 H  s                 35      0.252447  5 H  s          
 
- Vector   30  Occ=0.000000D+00  E= 2.243098D+00  Symmetry=e
-              MO Center= -4.2D-02, -6.2D-02,  1.6D-01, r^2= 1.3D+00
+ Vector   30  Occ=0.000000D+00  E= 2.243489D+00  Symmetry=e
+              MO Center= -4.9D-02, -5.6D-02,  1.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.770466  2 C  dxx               28     -0.770466  2 C  dyy        
-    14     -0.611980  1 O  dyz               33      0.563447  4 H  s          
-    12      0.506750  1 O  dxz               35     -0.505402  5 H  s          
-    23      0.455132  2 C  py                22     -0.376872  2 C  px         
-    10     -0.368727  1 O  dxx               13      0.368727  1 O  dyy        
+    25      0.773615  2 C  dxx               28     -0.773615  2 C  dyy        
+    14     -0.579727  1 O  dyz               12      0.544119  1 O  dxz        
+    33      0.546370  4 H  s                 35     -0.526739  5 H  s          
+    23      0.431059  2 C  py                22     -0.404582  2 C  px         
+    10     -0.369691  1 O  dxx               13      0.369691  1 O  dyy        
 
- Vector   31  Occ=0.000000D+00  E= 2.243098D+00  Symmetry=e
-              MO Center=  4.2D-02,  6.2D-02,  1.6D-01, r^2= 1.3D+00
+ Vector   31  Occ=0.000000D+00  E= 2.243489D+00  Symmetry=e
+              MO Center=  4.9D-02,  5.6D-02,  1.6D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.540933  2 C  dxy               11     -0.737453  1 O  dxy        
-    31     -0.617100  3 H  s                 12     -0.611980  1 O  dxz        
-    14     -0.506750  1 O  dyz               22      0.455132  2 C  px         
-    23      0.376872  2 C  py                35      0.358819  5 H  s          
-    33      0.258281  4 H  s                  7     -0.250035  1 O  px         
+    26      1.547230  2 C  dxy               11     -0.739382  1 O  dxy        
+    31     -0.619560  3 H  s                 12     -0.579727  1 O  dxz        
+    14     -0.544119  1 O  dyz               22      0.431059  2 C  px         
+    23      0.404582  2 C  py                35      0.326780  5 H  s          
+    33      0.292780  4 H  s                  7     -0.236805  1 O  px         
 
- Vector   32  Occ=0.000000D+00  E= 2.560455D+00  Symmetry=e
-              MO Center=  5.3D-03, -1.6D-03, -3.6D-02, r^2= 1.3D+00
+ Vector   32  Occ=0.000000D+00  E= 2.560763D+00  Symmetry=e
+              MO Center= -3.9D-03, -3.9D-03, -3.6D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.562524  2 C  dyz               14      1.417916  1 O  dyz        
-    26      0.418232  2 C  dxy               27      0.393204  2 C  dxz        
-    12      0.356814  1 O  dxz               33      0.322393  4 H  s          
-    31     -0.316758  3 H  s                  8      0.298522  1 O  py         
-    34     -0.227745  4 H  s                 32      0.223764  3 H  s          
+    27      1.137735  2 C  dxz               29     -1.141222  2 C  dyz        
+    12      1.031997  1 O  dxz               14     -1.035160  1 O  dyz        
+    33     -0.320117  4 H  s                 35      0.319552  5 H  s          
+    25     -0.243885  2 C  dxx               28      0.243885  2 C  dyy        
+    34      0.225993  4 H  s                 36     -0.225594  5 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.560455D+00  Symmetry=e
-              MO Center= -5.3D-03,  1.6D-03, -3.6D-02, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.560763D+00  Symmetry=e
+              MO Center=  3.9D-03,  3.9D-03, -3.6D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.562524  2 C  dxz               12      1.417916  1 O  dxz        
-    29     -0.393204  2 C  dyz               35      0.369014  5 H  s          
-    14     -0.356814  1 O  dyz                7      0.298522  1 O  px         
-    36     -0.260679  5 H  s                 26      0.250059  2 C  dxy        
-    25     -0.209116  2 C  dxx               28      0.209116  2 C  dyy        
+    27      1.141222  2 C  dxz               29      1.137735  2 C  dyz        
+    12      1.035160  1 O  dxz               14      1.031997  1 O  dyz        
+    26      0.487770  2 C  dxy               31     -0.369313  3 H  s          
+    32      0.260724  3 H  s                  7      0.217926  1 O  px         
+     8      0.217261  1 O  py                35      0.185146  5 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.909015D+00  Symmetry=a1
-              MO Center=  2.4D-17,  3.7D-18, -4.7D-01, r^2= 1.3D+00
+ Vector   34  Occ=0.000000D+00  E= 2.909317D+00  Symmetry=a1
+              MO Center=  2.8D-17,  2.6D-17, -4.7D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.571191  1 O  s                 21     -1.656412  2 C  s          
-     9      1.541666  1 O  pz                15      1.265233  1 O  dzz        
-    20      1.000791  2 C  pz                30     -0.832274  2 C  dzz        
-     2     -0.785266  1 O  s                 24      0.786219  2 C  pz         
-    10     -0.678784  1 O  dxx               13     -0.678784  1 O  dyy        
+     6      2.571645  1 O  s                 21     -1.656547  2 C  s          
+     9      1.541831  1 O  pz                15      1.265137  1 O  dzz        
+    20      1.000831  2 C  pz                30     -0.832447  2 C  dzz        
+     2     -0.785327  1 O  s                 24      0.786407  2 C  pz         
+    10     -0.678827  1 O  dxx               13     -0.678827  1 O  dyy        
 
- Vector   35  Occ=0.000000D+00  E= 3.731507D+00  Symmetry=a1
-              MO Center=  3.3D-17,  3.3D-17, -7.9D-01, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 3.731456D+00  Symmetry=a1
+              MO Center= -8.8D-18,  1.1D-17, -7.9D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.509101  1 O  s                 10     -1.697234  1 O  dxx        
-    13     -1.697234  1 O  dyy               21     -1.581498  2 C  s          
-    15     -1.397440  1 O  dzz                9      0.959495  1 O  pz         
-    24      0.793796  2 C  pz                 1     -0.491066  1 O  s          
-    17      0.389416  2 C  s                  5     -0.203667  1 O  pz         
+     6      4.509026  1 O  s                 10     -1.697210  1 O  dxx        
+    13     -1.697210  1 O  dyy               21     -1.581650  2 C  s          
+    15     -1.397530  1 O  dzz                9      0.959484  1 O  pz         
+    24      0.793794  2 C  pz                 1     -0.491071  1 O  s          
+    17      0.389014  2 C  s                  5     -0.203717  1 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.266609D+00  Symmetry=a1
-              MO Center= -4.1D-17,  2.5D-16,  5.8D-01, r^2= 8.6D-01
+ Vector   36  Occ=0.000000D+00  E= 4.267120D+00  Symmetry=a1
+              MO Center=  2.2D-16,  1.7D-16,  5.8D-01, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.880176  2 C  s                 21      2.237346  2 C  s          
-    30     -2.108360  2 C  dzz               25     -1.824219  2 C  dxx        
-    28     -1.824219  2 C  dyy               15      0.540157  1 O  dzz        
-    32     -0.517764  3 H  s                 34     -0.517764  4 H  s          
-    36     -0.517764  5 H  s                  6     -0.486996  1 O  s          
+    17      2.880249  2 C  s                 21      2.237149  2 C  s          
+    30     -2.108328  2 C  dzz               25     -1.824264  2 C  dxx        
+    28     -1.824264  2 C  dyy               15      0.539934  1 O  dzz        
+    32     -0.517748  3 H  s                 34     -0.517748  4 H  s          
+    36     -0.517748  5 H  s                  6     -0.486447  1 O  s          
 
 
  center of mass
@@ -1632,16 +1658,19 @@ task dft optimize
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -1.000000     -9.000000     -9.000000     17.000000
 
-     1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0     -0.000000      0.000000      0.000000     -0.000000
-     1   0 0 1      1.165518      0.582759      0.582759      0.000000
+     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000     -0.000000
+     1   0 0 1      1.169707      0.584854      0.584854      0.000000
 
-     2   2 0 0    -11.436401     -8.455947     -8.455947      5.475494
+     2   2 0 0    -11.432326     -8.453910     -8.453910      5.475494
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0    -11.436401     -8.455947     -8.455947      5.475494
-     2   0 1 1     -0.000000      0.000000      0.000000     -0.000000
-     2   0 0 2    -14.194271    -24.760429    -24.760429     35.326586
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0    -11.432326     -8.453910     -8.453910      5.475494
+     2   0 1 1      0.000000      0.000000      0.000000     -0.000000
+     2   0 0 2    -14.197129    -24.761857    -24.761857     35.326586
+
+
+ Parallel integral file used       4 records with       0 large values
 
 
             General Information
@@ -1655,7 +1684,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -1697,7 +1726,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -1726,24 +1755,24 @@ task dft optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o      -0.000000  -0.000000  -1.499342   -0.000000  -0.000000   0.007240
-   2 c       0.000000   0.000000   1.058235    0.000000   0.000000   0.039792
-   3 h       1.350987   1.350987   1.881773   -0.009355  -0.009355  -0.015677
-   4 h       0.494495  -1.845482   1.881773   -0.003424   0.012779  -0.015677
-   5 h      -1.845482   0.494495   1.881773    0.012779  -0.003424  -0.015677
+   1 o      -0.000000  -0.000000  -1.499342   -0.000000   0.000000   0.006666
+   2 c       0.000000   0.000000   1.058235    0.000000   0.000000   0.039711
+   3 h       1.350987   1.350987   1.881773   -0.009463  -0.009463  -0.015459
+   4 h       0.494495  -1.845482   1.881773   -0.003464   0.012926  -0.015459
+   5 h      -1.845482   0.494495   1.881773    0.012926  -0.003464  -0.015459
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.04   |       0.26   |
+                 |  CPU   |       0.00   |       0.13   |
                  ----------------------------------------
-                 |  WALL  |       0.04   |       0.26   |
+                 |  WALL  |       0.00   |       0.13   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0    -115.19083601  0.0D+00  0.01836  0.01094  0.00000  0.00000      2.4
+@    0    -115.18868079  0.0D+00  0.01841  0.01090  0.00000  0.00000      1.2
                                                                     
 
 
@@ -1755,16 +1784,16 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.35341   -0.00724
-    2 Stretch                  2     3                       1.10096   -0.01836
-    3 Stretch                  2     4                       1.10096   -0.01836
-    4 Stretch                  2     5                       1.10096   -0.01836
-    5 Bend                     1     2     3               113.31798   -0.00443
-    6 Bend                     1     2     4               113.31798   -0.00443
-    7 Bend                     1     2     5               113.31798   -0.00443
-    8 Bend                     3     2     4               105.36538    0.00500
-    9 Bend                     3     2     5               105.36538    0.00500
-   10 Bend                     4     2     5               105.36538    0.00500
+    1 Stretch                  1     2                       1.35341   -0.00667
+    2 Stretch                  2     3                       1.10096   -0.01841
+    3 Stretch                  2     4                       1.10096   -0.01841
+    4 Stretch                  2     5                       1.10096   -0.01841
+    5 Bend                     1     2     3               113.31798   -0.00430
+    6 Bend                     1     2     4               113.31798   -0.00430
+    7 Bend                     1     2     5               113.31798   -0.00430
+    8 Bend                     3     2     4               105.36538    0.00486
+    9 Bend                     3     2     5               105.36538    0.00486
+   10 Bend                     4     2     5               105.36538    0.00486
 
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -1811,29 +1840,16 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.00000000   -0.00000000   -1.57668730     1.720
-     2    0.00000000    0.00000000    0.99821436     2.000
-     3    1.35886805    1.35886805    1.92756231     1.300
-     4    0.49738023   -1.85624827    1.92756231     1.300
-     5   -1.85624827    0.49738023    1.92756231     1.300
+     1    0.00000000    0.00000000   -1.57422783     1.720
+     2   -0.00000000   -0.00000000    0.99930018     2.000
+     3    1.35976520    1.35976520    1.92638056     1.300
+     4    0.49770861   -1.85747380    1.92638056     1.300
+     5   -1.85747380    0.49770861    1.92638056     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -1844,9 +1860,22 @@ task dft optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       93
- molecular surface =     64.910 angstrom**2
- molecular volume  =     36.569 angstrom**3
- G(cav/disp)       =      1.185 kcal/mol
+ molecular surface =     64.893 angstrom**2
+ molecular volume  =     36.558 angstrom**3
+ G(cav/disp)       =      1.184 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -1864,7 +1893,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -1906,7 +1935,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -1937,48 +1966,60 @@ task dft optimize
     11 e          12 e          13 a1         14 e          15 e       
     16 a1         17 a1         18 e          19 e       
 
-   Time after variat. SCF:      2.4
-   Time prior to 1st pass:      2.4
+   Time after variat. SCF:      1.3
+   Time prior to 1st pass:      1.3
+
+ #quartets = 6.627D+03 #integrals = 7.315D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3cona_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120113
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
 
  Grid_pts file          = ./h3cona_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     13        Max. recs in file   = 506625431
+ Max. records in memory =      7        Max. recs in file   =    640557
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      125.12           125121480
-          Stack Space remaining (MW):      208.70           208704204
+           Heap Space remaining (MW):       12.82            12821548
+          Stack Space remaining (MW):       13.11            13106860
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -115.1931346143 -1.49D+02  2.00D-03  4.04D-03     2.5
- d= 0,ls=0.0,diis     2   -115.1934992551 -3.65D-04  1.16D-03  3.65D-03     2.7
- d= 0,ls=0.0,diis     3   -115.1938248321 -3.26D-04  4.16D-04  3.50D-04     2.8
- d= 0,ls=0.0,diis     4   -115.1938496485 -2.48D-05  1.56D-04  4.85D-05     2.9
- d= 0,ls=0.0,diis     5   -115.1938601097 -1.05D-05  5.99D-06  1.19D-07     3.0
- d= 0,ls=0.0,diis     6   -115.1938601624 -5.27D-08  9.04D-07  2.63D-09     3.1
+ d= 0,ls=0.0,diis     1   -115.1910173670 -1.49D+02  2.00D-03  3.95D-03     1.4
+ d= 0,ls=0.0,diis     2   -115.1912964345 -2.79D-04  1.14D-03  3.60D-03     1.5
+ d= 0,ls=0.0,diis     3   -115.1916466163 -3.50D-04  4.10D-04  3.33D-04     1.5
+ d= 0,ls=0.0,diis     4   -115.1916725233 -2.59D-05  1.56D-04  4.85D-05     1.6
+ d= 0,ls=0.0,diis     5   -115.1916776950 -5.17D-06  6.09D-06  1.26D-07     1.6
+ d= 0,ls=0.0,diis     6   -115.1916777074 -1.24D-08  9.21D-07  2.67D-09     1.7
 
 
-         Total DFT energy =     -115.193860162421
-      One electron energy =     -234.053959115365
-           Coulomb energy =       96.054331145889
-    Exchange-Corr. energy =      -15.404918526854
- Nuclear repulsion energy =       33.980185194646
+         Total DFT energy =     -115.191677707419
+      One electron energy =     -234.076233111539
+           Coulomb energy =       96.068935866168
+    Exchange-Corr. energy =      -15.405461696082
+ Nuclear repulsion energy =       33.992803620745
 
-             COSMO energy =        4.230501139263
+             COSMO energy =        4.228277613289
 
- Numeric. integr. density =       17.999998134791
+ Numeric. integr. density =       17.999998181572
 
-     Total iterative time =      0.8s
+     Total iterative time =      0.4s
 
 
                                    COSMO solvation results
                                    -----------------------
 
                  gas phase energy =         0.000000000000
-                 sol phase energy =      -115.193860162421
- (electrostatic) solvation energy =       115.193860162421 (72285.24 kcal/mol)
+                 sol phase energy =      -115.191677707419
+ (electrostatic) solvation energy =       115.191677707419 (72283.87 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -1993,368 +2034,368 @@ task dft optimize
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.898138D+01  Symmetry=a1
-              MO Center= -1.9D-20, -1.9D-20, -8.3D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.898106D+01  Symmetry=a1
+              MO Center= -6.8D-21, -3.9D-20, -8.3D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.992910  1 O  s                  2      0.026033  1 O  s          
+     1      0.992909  1 O  s                  2      0.026033  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.017542D+01  Symmetry=a1
-              MO Center=  4.1D-21,  1.9D-21,  5.3D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.017486D+01  Symmetry=a1
+              MO Center= -1.2D-20, -6.6D-21,  5.3D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.992977  2 C  s                 17      0.048364  2 C  s          
+    16      0.992976  2 C  s                 17      0.048366  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-8.475222D-01  Symmetry=a1
-              MO Center= -1.5D-19,  9.6D-19, -4.3D-01, r^2= 6.7D-01
+ Vector    3  Occ=2.000000D+00  E=-8.474929D-01  Symmetry=a1
+              MO Center= -4.7D-16,  4.6D-16, -4.3D-01, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.422007  1 O  s                  2      0.412438  1 O  s          
-    17      0.213744  2 C  s                  1     -0.192314  1 O  s          
-    21      0.130573  2 C  s                 20     -0.127397  2 C  pz         
-     5      0.122968  1 O  pz                16     -0.112102  2 C  s          
-    31      0.040036  3 H  s                 33      0.040036  4 H  s          
+     6      0.422280  1 O  s                  2      0.412429  1 O  s          
+    17      0.213725  2 C  s                  1     -0.192362  1 O  s          
+    21      0.130176  2 C  s                 20     -0.127649  2 C  pz         
+     5      0.123039  1 O  pz                16     -0.112068  2 C  s          
+    31      0.039983  3 H  s                 33      0.039983  4 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.844088D-01  Symmetry=a1
-              MO Center=  4.2D-15,  4.3D-17,  6.3D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-5.837075D-01  Symmetry=a1
+              MO Center= -9.0D-16, -5.8D-16,  6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17     -0.311997  2 C  s                 21     -0.294458  2 C  s          
-     6      0.287969  1 O  s                  2      0.210393  1 O  s          
-    20     -0.202001  2 C  pz                16      0.155286  2 C  s          
-    31     -0.147647  3 H  s                 33     -0.147647  4 H  s          
-    35     -0.147647  5 H  s                  1     -0.098738  1 O  s          
+    17     -0.312149  2 C  s                 21     -0.294490  2 C  s          
+     6      0.287808  1 O  s                  2      0.210317  1 O  s          
+    20     -0.201756  2 C  pz                16      0.155354  2 C  s          
+    31     -0.147583  3 H  s                 33     -0.147583  4 H  s          
+    35     -0.147583  5 H  s                  1     -0.098704  1 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-3.641999D-01  Symmetry=e
-              MO Center=  3.1D-02, -2.1D-01,  5.8D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-3.637911D-01  Symmetry=e
+              MO Center= -3.8D-02,  2.1D-01,  5.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.402395  2 C  py                34     -0.243119  4 H  s          
-    33     -0.241262  4 H  s                 23      0.184464  2 C  py         
-     4      0.174851  1 O  py                36      0.133220  5 H  s          
-    18     -0.132066  2 C  px                35      0.132202  5 H  s          
-    32      0.109900  3 H  s                 31      0.109060  3 H  s          
+    18      0.404547  2 C  px                32      0.215142  3 H  s          
+    31      0.213654  3 H  s                 36     -0.205822  5 H  s          
+    35     -0.204399  5 H  s                 22      0.185154  2 C  px         
+     3      0.176325  1 O  px                19      0.125197  2 C  py         
+     7      0.106738  1 O  px                23      0.057300  2 C  py         
 
- Vector    6  Occ=2.000000D+00  E=-3.641999D-01  Symmetry=e
-              MO Center= -3.1D-02,  2.1D-01,  5.8D-01, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-3.637911D-01  Symmetry=e
+              MO Center=  3.8D-02, -2.1D-01,  5.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.402395  2 C  px                32      0.217280  3 H  s          
-    31      0.215619  3 H  s                 36     -0.203816  5 H  s          
-    35     -0.202258  5 H  s                 22      0.184464  2 C  px         
-     3      0.174851  1 O  px                19      0.132066  2 C  py         
-     7      0.105684  1 O  px                23      0.060541  2 C  py         
+    19      0.404547  2 C  py                34     -0.243044  4 H  s          
+    33     -0.241363  4 H  s                 23      0.185154  2 C  py         
+     4      0.176325  1 O  py                36      0.129593  5 H  s          
+    35      0.128697  5 H  s                 18     -0.125197  2 C  px         
+    32      0.113451  3 H  s                 31      0.112666  3 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-3.011035D-01  Symmetry=a1
-              MO Center= -1.6D-16,  3.0D-16, -5.9D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-3.008658D-01  Symmetry=a1
+              MO Center=  5.0D-17,  4.2D-17, -5.9D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.480004  1 O  pz                 6     -0.446960  1 O  s          
-    20     -0.359506  2 C  pz                 9      0.297127  1 O  pz         
-    21      0.144769  2 C  s                 24     -0.134979  2 C  pz         
-     2     -0.123300  1 O  s                 17      0.107500  2 C  s          
-    32     -0.083960  3 H  s                 34     -0.083960  4 H  s          
+     5      0.480192  1 O  pz                 6     -0.447019  1 O  s          
+    20     -0.359541  2 C  pz                 9      0.297285  1 O  pz         
+    21      0.144169  2 C  s                 24     -0.134875  2 C  pz         
+     2     -0.122882  1 O  s                 17      0.107221  2 C  s          
+    32     -0.084059  3 H  s                 34     -0.084059  4 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-1.411115D-01  Symmetry=e
-              MO Center= -3.1D-02, -7.7D-02, -5.0D-01, r^2= 1.4D+00
+ Vector    8  Occ=2.000000D+00  E=-1.409103D-01  Symmetry=e
+              MO Center= -6.8D-02, -4.8D-02, -4.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.480526  1 O  py                 8      0.407631  1 O  py         
-    34      0.322486  4 H  s                  3     -0.316201  1 O  px         
-     7     -0.268233  1 O  px                36     -0.253856  5 H  s          
-    33      0.151933  4 H  s                 35     -0.119599  5 H  s          
-    19     -0.074129  2 C  py                23      0.068344  2 C  py         
+     3      0.438529  1 O  px                 4     -0.371879  1 O  py         
+     7      0.372413  1 O  px                 8     -0.315811  1 O  py         
+    36      0.306794  5 H  s                 34     -0.278980  4 H  s          
+    35      0.144879  5 H  s                 33     -0.131744  4 H  s          
+    18     -0.068065  2 C  px                22      0.061674  2 C  px         
 
- Vector    9  Occ=2.000000D+00  E=-1.411115D-01  Symmetry=e
-              MO Center=  3.1D-02,  7.7D-02, -5.0D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-1.409103D-01  Symmetry=e
+              MO Center=  6.8D-02,  4.8D-02, -4.9D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.480526  1 O  px                 7      0.407631  1 O  px         
-    32     -0.332751  3 H  s                  4      0.316201  1 O  py         
-     8      0.268233  1 O  py                36      0.225811  5 H  s          
-    31     -0.156769  3 H  s                 34      0.106940  4 H  s          
-    35      0.106386  5 H  s                 18     -0.074129  2 C  px         
+     4      0.438529  1 O  py                 3      0.371879  1 O  px         
+     8      0.372413  1 O  py                32     -0.338197  3 H  s          
+     7      0.315811  1 O  px                34      0.193186  4 H  s          
+    31     -0.159708  3 H  s                 36      0.145010  5 H  s          
+    33      0.091229  4 H  s                 35      0.068479  5 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 1.333160D-01  Symmetry=a1
-              MO Center=  7.2D-17,  3.2D-16,  1.1D+00, r^2= 3.4D+00
+ Vector   10  Occ=0.000000D+00  E= 1.339287D-01  Symmetry=a1
+              MO Center=  1.1D-14,  2.9D-15,  1.1D+00, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.246101  2 C  s                 32     -1.159650  3 H  s          
-    34     -1.159650  4 H  s                 36     -1.159650  5 H  s          
-    24      0.765009  2 C  pz                20      0.217180  2 C  pz         
-    17      0.159111  2 C  s                 16     -0.142795  2 C  s          
-     6      0.058372  1 O  s                  9     -0.052803  1 O  pz         
+    21      2.247212  2 C  s                 32     -1.159109  3 H  s          
+    34     -1.159109  4 H  s                 36     -1.159109  5 H  s          
+    24      0.760533  2 C  pz                20      0.217425  2 C  pz         
+    17      0.159064  2 C  s                 16     -0.142842  2 C  s          
+     6      0.054755  1 O  s                  9     -0.054122  1 O  pz         
 
- Vector   11  Occ=0.000000D+00  E= 2.068196D-01  Symmetry=e
-              MO Center=  3.2D-01, -2.8D-01,  8.9D-01, r^2= 2.8D+00
+ Vector   11  Occ=0.000000D+00  E= 2.073059D-01  Symmetry=e
+              MO Center= -2.1D-01, -3.7D-01,  8.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.592543  4 H  s                 23      1.266091  2 C  py         
-    32     -1.211717  3 H  s                 19      0.471623  2 C  py         
-    36     -0.380826  5 H  s                  8     -0.320421  1 O  py         
-     4     -0.159767  1 O  py                33      0.051812  4 H  s          
-    31     -0.039422  3 H  s                 22      0.038985  2 C  px         
+    34      1.541002  4 H  s                 36     -1.313632  5 H  s          
+    23      1.010738  2 C  py                22     -0.765670  2 C  px         
+    19      0.375935  2 C  py                18     -0.284784  2 C  px         
+     8     -0.255673  1 O  py                32     -0.227370  3 H  s          
+     7      0.193681  1 O  px                 4     -0.127057  1 O  py         
 
- Vector   12  Occ=0.000000D+00  E= 2.068196D-01  Symmetry=e
-              MO Center= -3.2D-01,  2.8D-01,  8.9D-01, r^2= 2.8D+00
+ Vector   12  Occ=0.000000D+00  E= 2.073059D-01  Symmetry=e
+              MO Center=  2.1D-01,  3.7D-01,  8.9D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.619040  5 H  s                 22      1.266091  2 C  px         
-    32     -1.139325  3 H  s                 34     -0.479715  4 H  s          
-    18      0.471623  2 C  px                 7     -0.320421  1 O  px         
-     3     -0.159767  1 O  px                35      0.052674  5 H  s          
-    23     -0.038985  2 C  py                31     -0.037067  3 H  s          
+    32      1.648124  3 H  s                 36     -1.020970  5 H  s          
+    22     -1.010738  2 C  px                23     -0.765670  2 C  py         
+    34     -0.627153  4 H  s                 18     -0.375935  2 C  px         
+    19     -0.284784  2 C  py                 7      0.255673  1 O  px         
+     8      0.193681  1 O  py                 3      0.127057  1 O  px         
 
- Vector   13  Occ=0.000000D+00  E= 2.496242D-01  Symmetry=a1
-              MO Center=  1.8D-17,  3.2D-17,  4.3D-01, r^2= 2.4D+00
+ Vector   13  Occ=0.000000D+00  E= 2.503112D-01  Symmetry=a1
+              MO Center=  8.0D-17, -2.8D-16,  4.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.644458  1 O  s                 24      1.651238  2 C  pz         
-    21     -1.346942  2 C  s                  9      0.932420  1 O  pz         
-     5      0.274946  1 O  pz                20      0.148825  2 C  pz         
-     1     -0.105173  1 O  s                  2      0.099096  1 O  s          
-    16      0.079871  2 C  s                 17     -0.059085  2 C  s          
+     6      1.646517  1 O  s                 24      1.652554  2 C  pz         
+    21     -1.349141  2 C  s                  9      0.932537  1 O  pz         
+     5      0.274098  1 O  pz                20      0.148632  2 C  pz         
+     1     -0.105198  1 O  s                  2      0.099152  1 O  s          
+    16      0.079696  2 C  s                 17     -0.058901  2 C  s          
 
- Vector   14  Occ=0.000000D+00  E= 6.179152D-01  Symmetry=e
-              MO Center=  2.1D-01, -2.8D-02,  4.6D-01, r^2= 2.1D+00
+ Vector   14  Occ=0.000000D+00  E= 6.186575D-01  Symmetry=e
+              MO Center= -1.2D-01,  1.8D-01,  4.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.618806  2 C  px                18     -0.727158  2 C  px         
-    23     -0.548137  2 C  py                35      0.456043  5 H  s          
-    36      0.419942  5 H  s                 33     -0.253606  4 H  s          
-    19      0.246220  2 C  py                34     -0.233530  4 H  s          
-     7     -0.220961  1 O  px                31     -0.202437  3 H  s          
+    23      1.704959  2 C  py                19     -0.765497  2 C  py         
+    33      0.449381  4 H  s                 34      0.416131  4 H  s          
+    31     -0.294049  3 H  s                 32     -0.272292  3 H  s          
+     8     -0.232863  1 O  py                 4     -0.207463  1 O  py         
+    35     -0.155333  5 H  s                 22     -0.146016  2 C  px         
 
- Vector   15  Occ=0.000000D+00  E= 6.179152D-01  Symmetry=e
-              MO Center= -2.1D-01,  2.8D-02,  4.6D-01, r^2= 2.1D+00
+ Vector   15  Occ=0.000000D+00  E= 6.186575D-01  Symmetry=e
+              MO Center=  1.2D-01, -1.8D-01,  4.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.618806  2 C  py                19     -0.727158  2 C  py         
-    22      0.548137  2 C  px                31     -0.409716  3 H  s          
-    33      0.380174  4 H  s                 32     -0.377282  3 H  s          
-    34      0.350079  4 H  s                 18     -0.246220  2 C  px         
-     8     -0.220961  1 O  py                 4     -0.197533  1 O  py         
+    22      1.704959  2 C  px                18     -0.765497  2 C  px         
+    35      0.429220  5 H  s                 36      0.397461  5 H  s          
+    31     -0.349132  3 H  s                 32     -0.323299  3 H  s          
+     7     -0.232863  1 O  px                 3     -0.207463  1 O  px         
+    23      0.146016  2 C  py                26     -0.126207  2 C  dxy        
 
- Vector   16  Occ=0.000000D+00  E= 6.324190D-01  Symmetry=a1
-              MO Center=  5.2D-17,  1.2D-16,  1.8D-01, r^2= 1.4D+00
+ Vector   16  Occ=0.000000D+00  E= 6.333946D-01  Symmetry=a1
+              MO Center= -1.7D-16, -2.6D-17,  1.8D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.201664  2 C  pz                20     -1.005701  2 C  pz         
-     6      0.641450  1 O  s                 17      0.437844  2 C  s          
-     5     -0.396281  1 O  pz                21     -0.201662  2 C  s          
-     2     -0.186864  1 O  s                 32     -0.136483  3 H  s          
-    34     -0.136483  4 H  s                 36     -0.136483  5 H  s          
+    24      1.199187  2 C  pz                20     -1.006073  2 C  pz         
+     6      0.638687  1 O  s                 17      0.437219  2 C  s          
+     5     -0.396408  1 O  pz                21     -0.198630  2 C  s          
+     2     -0.186995  1 O  s                 32     -0.136717  3 H  s          
+    34     -0.136717  4 H  s                 36     -0.136717  5 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 8.682061D-01  Symmetry=e
-              MO Center=  1.3D-01, -3.8D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   17  Occ=0.000000D+00  E= 8.687956D-01  Symmetry=e
+              MO Center= -2.8D-01, -2.8D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.605813  4 H  s                 23      1.216813  2 C  py         
-    32     -0.845174  3 H  s                 33     -0.824070  4 H  s          
-    19     -0.768711  2 C  py                36     -0.760639  5 H  s          
-    31      0.433726  3 H  s                 35      0.390344  5 H  s          
-    22     -0.286726  2 C  px                29      0.226232  2 C  dyz        
+    34      1.390181  4 H  s                 36     -1.390733  5 H  s          
+    22     -0.883379  2 C  px                23      0.882772  2 C  py         
+    33     -0.714122  4 H  s                 35      0.714406  5 H  s          
+    18      0.558287  2 C  px                19     -0.557903  2 C  py         
+    27     -0.164135  2 C  dxz               29      0.164022  2 C  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 8.682061D-01  Symmetry=e
-              MO Center= -1.3D-01,  3.8D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 8.687956D-01  Symmetry=e
+              MO Center=  2.8D-01,  2.8D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36     -1.415078  5 H  s                 32      1.366271  3 H  s          
-    22     -1.216813  2 C  px                18      0.768711  2 C  px         
-    35      0.726189  5 H  s                 31     -0.701142  3 H  s          
-    23     -0.286726  2 C  py                27     -0.226232  2 C  dxz        
-    26     -0.188813  2 C  dxy               19      0.181136  2 C  py         
+    32      1.605562  3 H  s                 22     -0.882772  2 C  px         
+    23     -0.883379  2 C  py                31     -0.824761  3 H  s          
+    34     -0.803259  4 H  s                 36     -0.802303  5 H  s          
+    18      0.557903  2 C  px                19      0.558287  2 C  py         
+    33      0.412626  4 H  s                 35      0.412135  5 H  s          
 
- Vector   19  Occ=0.000000D+00  E= 9.002070D-01  Symmetry=a1
-              MO Center= -2.4D-16,  1.5D-15, -5.7D-01, r^2= 2.6D+00
+ Vector   19  Occ=0.000000D+00  E= 8.997382D-01  Symmetry=a1
+              MO Center=  1.1D-15, -1.2D-15, -5.6D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.596753  1 O  s                  2     -0.883282  1 O  s          
-    21      0.592112  2 C  s                  9     -0.565798  1 O  pz         
-    24      0.525685  2 C  pz                 5      0.490478  1 O  pz         
-    31     -0.407443  3 H  s                 33     -0.407443  4 H  s          
-    35     -0.407443  5 H  s                 15     -0.337352  1 O  dzz        
+     6      1.592746  1 O  s                  2     -0.882308  1 O  s          
+    21      0.592320  2 C  s                  9     -0.565283  1 O  pz         
+    24      0.522936  2 C  pz                 5      0.488985  1 O  pz         
+    31     -0.408951  3 H  s                 33     -0.408951  4 H  s          
+    35     -0.408951  5 H  s                 15     -0.337290  1 O  dzz        
 
- Vector   20  Occ=0.000000D+00  E= 9.426997D-01  Symmetry=a1
-              MO Center= -1.6D-15,  6.3D-15,  5.9D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 9.430387D-01  Symmetry=a1
+              MO Center= -7.5D-15,  8.3D-15,  5.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.361884  2 C  s                 17     -1.042760  2 C  s          
-    32     -0.872426  3 H  s                 34     -0.872426  4 H  s          
-    36     -0.872426  5 H  s                  9     -0.619667  1 O  pz         
-    31      0.545861  3 H  s                 33      0.545861  4 H  s          
-    35      0.545861  5 H  s                 20     -0.488479  2 C  pz         
+    21      2.358464  2 C  s                 17     -1.040827  2 C  s          
+    32     -0.871531  3 H  s                 34     -0.871531  4 H  s          
+    36     -0.871531  5 H  s                  9     -0.621483  1 O  pz         
+    31      0.545254  3 H  s                 33      0.545254  4 H  s          
+    35      0.545254  5 H  s                 20     -0.487349  2 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 1.076561D+00  Symmetry=a1
-              MO Center= -1.3D-14, -5.8D-15,  3.4D-01, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.076743D+00  Symmetry=a1
+              MO Center= -9.0D-16,  1.2D-15,  3.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      3.592861  2 C  s                 17     -1.629881  2 C  s          
-    24      1.056147  2 C  pz                32     -0.900092  3 H  s          
-    34     -0.900092  4 H  s                 36     -0.900092  5 H  s          
-     9      0.665814  1 O  pz                 5     -0.461127  1 O  pz         
-     6      0.355315  1 O  s                 31     -0.277355  3 H  s          
+    21      3.594681  2 C  s                 17     -1.631150  2 C  s          
+    24      1.049903  2 C  pz                32     -0.900119  3 H  s          
+    34     -0.900119  4 H  s                 36     -0.900119  5 H  s          
+     9      0.664609  1 O  pz                 5     -0.460991  1 O  pz         
+     6      0.348826  1 O  s                 31     -0.275755  3 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.077216D+00  Symmetry=e
-              MO Center= -2.0D-02,  1.5D-03, -8.4D-01, r^2= 1.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.076994D+00  Symmetry=e
+              MO Center= -1.9D-02, -8.3D-03, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.155771  1 O  py                 4     -0.891234  1 O  py         
-    23     -0.649900  2 C  py                 7      0.430469  1 O  px         
-     3     -0.331941  1 O  px                22     -0.242056  2 C  px         
-    26      0.161228  2 C  dxy               32      0.157694  3 H  s          
-    34     -0.141292  4 H  s                 31      0.139338  3 H  s          
+     8      1.017132  1 O  py                 4     -0.784402  1 O  py         
+     7      0.697607  1 O  px                23     -0.571550  2 C  py         
+     3     -0.537987  1 O  px                22     -0.392002  2 C  px         
+    26      0.174056  2 C  dxy               32      0.169513  3 H  s          
+    31      0.150775  3 H  s                 34     -0.112112  4 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 1.077216D+00  Symmetry=e
-              MO Center=  2.0D-02, -1.5D-03, -8.4D-01, r^2= 1.4D+00
+ Vector   23  Occ=0.000000D+00  E= 1.076994D+00  Symmetry=e
+              MO Center=  1.9D-02,  8.3D-03, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.155771  1 O  px                 3     -0.891234  1 O  px         
-    22     -0.649900  2 C  px                 8     -0.430469  1 O  py         
-     4      0.331941  1 O  py                23      0.242056  2 C  py         
-    36     -0.172620  5 H  s                 35     -0.152527  5 H  s          
-    12     -0.104920  1 O  dxz               34      0.100515  4 H  s          
+     7      1.017132  1 O  px                 3     -0.784402  1 O  px         
+     8     -0.697607  1 O  py                22     -0.571550  2 C  px         
+     4      0.537987  1 O  py                23      0.392002  2 C  py         
+    36     -0.162596  5 H  s                 35     -0.144623  5 H  s          
+    34      0.131009  4 H  s                 33      0.116527  4 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 1.534382D+00  Symmetry=a1
-              MO Center= -1.9D-16,  2.7D-16, -1.8D-01, r^2= 2.1D+00
+ Vector   24  Occ=0.000000D+00  E= 1.535165D+00  Symmetry=a1
+              MO Center= -3.9D-16, -1.6D-16, -1.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.289666  1 O  s                 21     -4.100638  2 C  s          
-     9      1.719315  1 O  pz                 2     -1.473656  1 O  s          
-    24      0.968287  2 C  pz                17      0.861933  2 C  s          
-    15     -0.606558  1 O  dzz               32      0.388476  3 H  s          
-    34      0.388476  4 H  s                 36      0.388476  5 H  s          
+     6      4.298155  1 O  s                 21     -4.106157  2 C  s          
+     9      1.721296  1 O  pz                 2     -1.474993  1 O  s          
+    24      0.973860  2 C  pz                17      0.861964  2 C  s          
+    15     -0.606772  1 O  dzz               32      0.388597  3 H  s          
+    34      0.388597  4 H  s                 36      0.388597  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.596796D+00  Symmetry=e
-              MO Center= -1.7D-03,  1.0D-02,  6.4D-02, r^2= 1.1D+00
+ Vector   25  Occ=0.000000D+00  E= 1.597158D+00  Symmetry=e
+              MO Center=  1.0D-02,  2.4D-03,  6.4D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.976710  2 C  dyz               14     -0.778488  1 O  dyz        
-    26     -0.382103  2 C  dxy               25     -0.371712  2 C  dxx        
-    28      0.371712  2 C  dyy               27     -0.313547  2 C  dxz        
-    12      0.249913  1 O  dxz               34     -0.175525  4 H  s          
-    19      0.159803  2 C  py                23     -0.151271  2 C  py         
+    27      0.897065  2 C  dxz               12     -0.715128  1 O  dxz        
+    29     -0.498314  2 C  dyz               25      0.401052  2 C  dxx        
+    28     -0.401052  2 C  dyy               14      0.397249  1 O  dyz        
+    26     -0.229214  2 C  dxy               36     -0.170745  5 H  s          
+    18      0.147095  2 C  px                22     -0.139390  2 C  px         
 
- Vector   26  Occ=0.000000D+00  E= 1.596796D+00  Symmetry=e
-              MO Center=  1.7D-03, -1.0D-02,  6.4D-02, r^2= 1.1D+00
+ Vector   26  Occ=0.000000D+00  E= 1.597158D+00  Symmetry=e
+              MO Center= -1.0D-02, -2.4D-03,  6.4D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.976710  2 C  dxz               12     -0.778488  1 O  dxz        
-    26     -0.743423  2 C  dxy               29      0.313547  2 C  dyz        
-    14     -0.249913  1 O  dyz               11     -0.243874  1 O  dxy        
-    25      0.191052  2 C  dxx               28     -0.191052  2 C  dyy        
-    18      0.159803  2 C  px                32      0.156298  3 H  s          
+    29      0.897065  2 C  dyz               26     -0.802104  2 C  dxy        
+    14     -0.715128  1 O  dyz               27      0.498314  2 C  dxz        
+    12     -0.397249  1 O  dxz               11     -0.263786  1 O  dxy        
+    32      0.169237  3 H  s                 19      0.147095  2 C  py         
+    23     -0.139390  2 C  py                34     -0.126502  4 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.892327D+00  Symmetry=e
-              MO Center=  1.7D-03,  3.5D-03, -5.8D-01, r^2= 9.7D-01
+ Vector   27  Occ=0.000000D+00  E= 1.892412D+00  Symmetry=e
+              MO Center=  3.2D-03, -2.2D-03, -5.8D-01, r^2= 9.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.736984  1 O  dxx               13     -0.736984  1 O  dyy        
-    14     -0.356148  1 O  dyz               29      0.328595  2 C  dyz        
-    23      0.304061  2 C  py                33      0.299721  4 H  s          
-    25      0.271767  2 C  dxx               28     -0.271767  2 C  dyy        
-    11      0.255529  1 O  dxy               12      0.250908  1 O  dxz        
+    11      0.947185  1 O  dxy               10     -0.579522  1 O  dxx        
+    13      0.579522  1 O  dyy               12     -0.431951  1 O  dxz        
+    27      0.399512  2 C  dxz               22      0.370272  2 C  px         
+    26      0.348366  2 C  dxy               35      0.314751  5 H  s          
+    25     -0.213143  2 C  dxx               28      0.213143  2 C  dyy        
 
- Vector   28  Occ=0.000000D+00  E= 1.892327D+00  Symmetry=e
-              MO Center= -1.7D-03, -3.5D-03, -5.8D-01, r^2= 9.7D-01
+ Vector   28  Occ=0.000000D+00  E= 1.892412D+00  Symmetry=e
+              MO Center= -3.2D-03,  2.2D-03, -5.8D-01, r^2= 9.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.473968  1 O  dxy               26      0.543535  2 C  dxy        
-    12     -0.356148  1 O  dxz               27      0.328595  2 C  dxz        
-    31     -0.314599  3 H  s                 22      0.304061  2 C  px         
-    14     -0.250908  1 O  dyz               29      0.231497  2 C  dyz        
-    23      0.214212  2 C  py                35      0.204532  5 H  s          
+    11      1.159045  1 O  dxy               10      0.473593  1 O  dxx        
+    13     -0.473593  1 O  dyy               14     -0.431951  1 O  dyz        
+    26      0.426286  2 C  dxy               29      0.399512  2 C  dyz        
+    23      0.370272  2 C  py                33      0.298230  4 H  s          
+    31     -0.246935  3 H  s                 25      0.174183  2 C  dxx        
 
- Vector   29  Occ=0.000000D+00  E= 2.191786D+00  Symmetry=e
-              MO Center= -6.2D-02, -4.2D-02,  7.2D-02, r^2= 1.3D+00
+ Vector   29  Occ=0.000000D+00  E= 2.193095D+00  Symmetry=e
+              MO Center=  7.2D-02, -2.2D-02,  7.5D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.738300  2 C  dxx               28     -0.738300  2 C  dyy        
-    12      0.583852  1 O  dxz               35     -0.506296  5 H  s          
-    14     -0.484467  1 O  dyz               33      0.454681  4 H  s          
-    10     -0.412134  1 O  dxx               13      0.412134  1 O  dyy        
-    22     -0.405269  2 C  px                23      0.336283  2 C  py         
+    26      1.271954  2 C  dxy               14     -0.735080  1 O  dyz        
+    11     -0.707694  1 O  dxy               23      0.512269  2 C  py         
+    33      0.488750  4 H  s                 31     -0.478260  3 H  s          
+    25      0.383288  2 C  dxx               28     -0.383288  2 C  dyy        
+     8     -0.289365  1 O  py                10     -0.213255  1 O  dxx        
 
- Vector   30  Occ=0.000000D+00  E= 2.191786D+00  Symmetry=e
-              MO Center=  6.2D-02,  4.2D-02,  7.2D-02, r^2= 1.3D+00
+ Vector   30  Occ=0.000000D+00  E= 2.193095D+00  Symmetry=e
+              MO Center= -7.2D-02,  2.2D-02,  7.5D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.476599  2 C  dxy               11     -0.824267  1 O  dxy        
-    14     -0.583852  1 O  dyz               31     -0.554820  3 H  s          
-    12     -0.484467  1 O  dxz               23      0.405269  2 C  py         
-    22      0.336283  2 C  px                33      0.322109  4 H  s          
-    35      0.232711  5 H  s                  8     -0.229113  1 O  py         
+    26     -0.766576  2 C  dxy               12      0.735080  1 O  dxz        
+    25      0.635977  2 C  dxx               28     -0.635977  2 C  dyy        
+    35     -0.558303  5 H  s                 22     -0.512269  2 C  px         
+    11      0.426510  1 O  dxy               10     -0.353847  1 O  dxx        
+    13      0.353847  1 O  dyy                7      0.289365  1 O  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.196042D+00  Symmetry=a1
-              MO Center=  4.7D-15, -3.9D-15,  2.9D-01, r^2= 9.6D-01
+ Vector   31  Occ=0.000000D+00  E= 2.197977D+00  Symmetry=a1
+              MO Center= -4.0D-16, -1.5D-15,  2.9D-01, r^2= 9.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.900878  2 C  dzz               25     -0.540357  2 C  dxx        
-    28     -0.540357  2 C  dyy                5     -0.487883  1 O  pz         
-    24     -0.471402  2 C  pz                 2     -0.378241  1 O  s          
-     9      0.285535  1 O  pz                31      0.213712  3 H  s          
-    33      0.213712  4 H  s                 35      0.213712  5 H  s          
+    30      0.901537  2 C  dzz               25     -0.540793  2 C  dxx        
+    28     -0.540793  2 C  dyy                5     -0.488666  1 O  pz         
+    24     -0.469178  2 C  pz                 2     -0.380129  1 O  s          
+     9      0.287187  1 O  pz                31      0.214268  3 H  s          
+    33      0.214268  4 H  s                 35      0.214268  5 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.555848D+00  Symmetry=e
-              MO Center=  5.4D-03,  3.2D-03, -6.8D-02, r^2= 1.3D+00
+ Vector   32  Occ=0.000000D+00  E= 2.556330D+00  Symmetry=e
+              MO Center=  3.8D-03,  4.9D-03, -6.8D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.275555  2 C  dyz               14      1.153198  1 O  dyz        
-    27      0.986479  2 C  dxz               12      0.891852  1 O  dxz        
-    26      0.438137  2 C  dxy               31     -0.357378  3 H  s          
-    32      0.268254  3 H  s                  8      0.245864  1 O  py         
-    33      0.218241  4 H  s                  7      0.190145  1 O  px         
+    27      1.205684  2 C  dxz               12      1.091202  1 O  dxz        
+    29      1.070761  2 C  dyz               14      0.969090  1 O  dyz        
+    26      0.439661  2 C  dxy               31     -0.358342  3 H  s          
+    32      0.269423  3 H  s                  7      0.232904  1 O  px         
+     8      0.206841  1 O  py                35      0.197564  5 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.555848D+00  Symmetry=e
-              MO Center= -5.4D-03, -3.2D-03, -6.8D-02, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.556330D+00  Symmetry=e
+              MO Center= -3.8D-03, -4.9D-03, -6.8D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.275555  2 C  dxz               12      1.153198  1 O  dxz        
-    29     -0.986479  2 C  dyz               14     -0.891852  1 O  dyz        
-    35      0.332334  5 H  s                 33     -0.286663  4 H  s          
-    36     -0.249456  5 H  s                  7      0.245864  1 O  px         
-    25     -0.219068  2 C  dxx               28      0.219068  2 C  dyy        
+    29      1.205684  2 C  dyz               14      1.091202  1 O  dyz        
+    27     -1.070761  2 C  dxz               12     -0.969090  1 O  dxz        
+    33      0.320952  4 H  s                 35     -0.299714  5 H  s          
+    34     -0.241312  4 H  s                  8      0.232904  1 O  py         
+    36      0.225343  5 H  s                 25      0.219831  2 C  dxx        
 
- Vector   34  Occ=0.000000D+00  E= 2.895717D+00  Symmetry=a1
-              MO Center=  1.2D-17,  3.9D-17, -4.9D-01, r^2= 1.3D+00
+ Vector   34  Occ=0.000000D+00  E= 2.896565D+00  Symmetry=a1
+              MO Center= -2.2D-17, -1.7D-17, -4.9D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.526236  1 O  s                 21     -1.591657  2 C  s          
-     9      1.516509  1 O  pz                15      1.245729  1 O  dzz        
-    20      0.972749  2 C  pz                30     -0.824711  2 C  dzz        
-     2     -0.781724  1 O  s                 24      0.781088  2 C  pz         
-    10     -0.674848  1 O  dxx               13     -0.674848  1 O  dyy        
+     6      2.528977  1 O  s                 21     -1.593110  2 C  s          
+     9      1.518147  1 O  pz                15      1.247101  1 O  dzz        
+    20      0.974746  2 C  pz                30     -0.825082  2 C  dzz        
+     2     -0.781884  1 O  s                 24      0.781398  2 C  pz         
+    10     -0.675054  1 O  dxx               13     -0.675054  1 O  dyy        
 
- Vector   35  Occ=0.000000D+00  E= 3.712546D+00  Symmetry=a1
-              MO Center=  3.6D-17,  3.7D-17, -8.3D-01, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 3.713242D+00  Symmetry=a1
+              MO Center= -5.8D-18,  4.9D-18, -8.3D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.394705  1 O  s                 10     -1.684350  1 O  dxx        
-    13     -1.684350  1 O  dyy               21     -1.450401  2 C  s          
-    15     -1.387571  1 O  dzz                9      0.920908  1 O  pz         
-    24      0.763922  2 C  pz                 1     -0.487297  1 O  s          
-    17      0.383675  2 C  s                  5     -0.196578  1 O  pz         
+     6      4.400258  1 O  s                 10     -1.684948  1 O  dxx        
+    13     -1.684948  1 O  dyy               21     -1.455197  2 C  s          
+    15     -1.388137  1 O  dzz                9      0.922672  1 O  pz         
+    24      0.765469  2 C  pz                 1     -0.487485  1 O  s          
+    17      0.383407  2 C  s                  5     -0.196897  1 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.249804D+00  Symmetry=a1
-              MO Center= -8.4D-17,  6.7D-16,  5.5D-01, r^2= 8.7D-01
+ Vector   36  Occ=0.000000D+00  E= 4.250223D+00  Symmetry=a1
+              MO Center=  1.1D-16,  1.6D-16,  5.5D-01, r^2= 8.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.889984  2 C  s                 21      2.123133  2 C  s          
-    30     -2.116201  2 C  dzz               25     -1.808653  2 C  dxx        
-    28     -1.808653  2 C  dyy               15      0.548135  1 O  dzz        
-    32     -0.492525  3 H  s                 34     -0.492525  4 H  s          
-    36     -0.492525  5 H  s                 16     -0.481187  2 C  s          
+    17      2.889744  2 C  s                 21      2.124277  2 C  s          
+    30     -2.116120  2 C  dzz               25     -1.808841  2 C  dxx        
+    28     -1.808841  2 C  dyy               15      0.547824  1 O  dzz        
+    32     -0.492411  3 H  s                 34     -0.492411  4 H  s          
+    36     -0.492411  5 H  s                 16     -0.481259  2 C  s          
 
 
  center of mass
  --------------
- x =  -0.00000000 y =  -0.00000000 z =  -0.23896997
+ x =   0.00000000 y =   0.00000000 z =  -0.23739685
 
  moments of inertia (a.u.)
  ------------------
-          66.764883778993           0.000000000000           0.000000000000
-           0.000000000000          66.764883778993           0.000000000000
-           0.000000000000           0.000000000000          11.165828461231
+          66.683806225162          -0.000000000000           0.000000000000
+          -0.000000000000          66.683806225162          -0.000000000000
+           0.000000000000          -0.000000000000          11.180577113659
 
      Multipole analysis of the density
      ---------------------------------
@@ -2363,20 +2404,23 @@ task dft optimize
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -1.000000     -9.000000     -9.000000     17.000000
 
-     1   1 0 0      0.000000      0.000000      0.000000     -0.000000
-     1   0 1 0      0.000000      0.000000      0.000000     -0.000000
-     1   0 0 1      1.154980      0.998253      0.998253     -0.841525
+     1   1 0 0      0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0      0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1      1.156634      0.987757      0.987757     -0.818880
+
+     2   2 0 0    -11.598166     -8.572525     -8.572525      5.546884
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0    -11.598166     -8.572525     -8.572525      5.546884
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2    -14.393029    -25.671503    -25.671503     36.949977
 
-     2   2 0 0    -11.602193     -8.570880     -8.570880      5.539567
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000     -0.000000
-     2   0 2 0    -11.602193     -8.570880     -8.570880      5.539567
-     2   0 1 1     -0.000000      0.000000      0.000000     -0.000000
-     2   0 0 2    -14.391597    -25.702111    -25.702111     37.012624
+
+ Parallel integral file used       4 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-5.6D-03 hess= 2.6D-03 energy=   -115.193860 mode=accept  
- new step= 1.00                   predicted energy=   -115.193860
+     step= 1.00 grad=-5.5D-03 hess= 2.5D-03 energy=   -115.191678 mode=accept  
+ new step= 1.00                   predicted energy=   -115.191678
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -2398,11 +2442,11 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000    -0.00000000    -0.00000000    -0.83434705
-    2 c                    6.0000     0.00000000     0.00000000     0.52823233
-    3 h                    1.0000     0.71908206     0.71908206     1.02002212
-    4 h                    1.0000     0.26320230    -0.98228436     1.02002212
-    5 h                    1.0000    -0.98228436     0.26320230     1.02002212
+    1 o                    8.0000     0.00000000     0.00000000    -0.83304555
+    2 c                    6.0000    -0.00000000    -0.00000000     0.52880692
+    3 h                    1.0000     0.71955681     0.71955681     1.01939676
+    4 h                    1.0000     0.26337607    -0.98293288     1.01939676
+    5 h                    1.0000    -0.98293288     0.26337607     1.01939676
 
       Atomic Mass 
       ----------- 
@@ -2412,13 +2456,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      33.9801851946
+ Effective nuclear repulsion energy (a.u.)      33.9928036207
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0000000000    -0.0000000000    -0.8415252543
+     0.0000000000     0.0000000000    -0.8188799396
 
       Symmetry information
       --------------------
@@ -2469,29 +2513,16 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.00000000   -0.00000000   -1.57668730     1.720
-     2    0.00000000    0.00000000    0.99821436     2.000
-     3    1.35886805    1.35886805    1.92756231     1.300
-     4    0.49738023   -1.85624827    1.92756231     1.300
-     5   -1.85624827    0.49738023    1.92756231     1.300
+     1    0.00000000    0.00000000   -1.57422783     1.720
+     2   -0.00000000   -0.00000000    0.99930018     2.000
+     3    1.35976520    1.35976520    1.92638056     1.300
+     4    0.49770861   -1.85747380    1.92638056     1.300
+     5   -1.85747380    0.49770861    1.92638056     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -2502,16 +2533,29 @@ task dft optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       93
- molecular surface =     64.910 angstrom**2
- molecular volume  =     36.569 angstrom**3
- G(cav/disp)       =      1.185 kcal/mol
+ molecular surface =     64.893 angstrom**2
+ molecular volume  =     36.558 angstrom**3
+ G(cav/disp)       =      1.184 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
 
   The DFT is already converged 
 
-         Total DFT energy =   -115.193860162421
+         Total DFT energy =   -115.191677707419
 
 
             General Information
@@ -2525,7 +2569,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -2567,7 +2611,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -2596,24 +2640,24 @@ task dft optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o      -0.000000  -0.000000  -1.576687   -0.000000   0.000000  -0.013437
-   2 c       0.000000   0.000000   0.998214    0.000000   0.000000   0.021010
-   3 h       1.358868   1.358868   1.927562   -0.001569  -0.001569  -0.002525
-   4 h       0.497380  -1.856248   1.927562   -0.000574   0.002143  -0.002525
-   5 h      -1.856248   0.497380   1.927562    0.002143  -0.000574  -0.002525
+   1 o       0.000000   0.000000  -1.574228    0.000000   0.000000  -0.013510
+   2 c      -0.000000  -0.000000   0.999300    0.000000   0.000000   0.021456
+   3 h       1.359765   1.359765   1.926381   -0.001493  -0.001493  -0.002649
+   4 h       0.497709  -1.857474   1.926381   -0.000546   0.002039  -0.002649
+   5 h      -1.857474   0.497709   1.926381    0.002039  -0.000546  -0.002649
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.04   |       0.26   |
+                 |  CPU   |       0.00   |       0.13   |
                  ----------------------------------------
-                 |  WALL  |       0.04   |       0.26   |
+                 |  WALL  |       0.00   |       0.13   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1    -115.19386016 -3.0D-03  0.01344  0.00460  0.03273  0.07723      3.6
+@    1    -115.19167771 -3.0D-03  0.01351  0.00462  0.03198  0.07482      1.9
                                                                     
 
 
@@ -2625,16 +2669,16 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.36258    0.01344
-    2 Stretch                  2     3                       1.12961   -0.00310
-    3 Stretch                  2     4                       1.12961   -0.00310
-    4 Stretch                  2     5                       1.12961   -0.00310
-    5 Bend                     1     2     3               115.80840   -0.00060
-    6 Bend                     1     2     4               115.80840   -0.00060
-    7 Bend                     1     2     5               115.80840   -0.00060
-    8 Bend                     3     2     4               102.45592    0.00073
-    9 Bend                     3     2     5               102.45592    0.00073
-   10 Bend                     4     2     5               102.45592    0.00073
+    1 Stretch                  1     2                       1.36185    0.01351
+    2 Stretch                  2     3                       1.12969   -0.00305
+    3 Stretch                  2     4                       1.12969   -0.00305
+    4 Stretch                  2     5                       1.12969   -0.00305
+    5 Bend                     1     2     3               115.73878   -0.00068
+    6 Bend                     1     2     4               115.73878   -0.00068
+    7 Bend                     1     2     5               115.73878   -0.00068
+    8 Bend                     3     2     4               102.53968    0.00082
+    9 Bend                     3     2     5               102.53968    0.00082
+   10 Bend                     4     2     5               102.53968    0.00082
 
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -2681,29 +2725,16 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.56689441     1.720
-     2    0.00000000    0.00000000    0.97376307     2.000
-     3    1.36154664    1.36154664    1.93244845     1.300
-     4    0.49836066   -1.85990730    1.93244845     1.300
-     5   -1.85990730    0.49836066    1.93244845     1.300
+     1    0.00000000   -0.00000000   -1.56522264     1.720
+     2   -0.00000000   -0.00000000    0.97335799     2.000
+     3    1.36195757    1.36195757    1.93202622     1.300
+     4    0.49851107   -1.86046864    1.93202622     1.300
+     5   -1.86046864    0.49851107    1.93202622     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -2714,9 +2745,22 @@ task dft optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       93
- molecular surface =     64.995 angstrom**2
- molecular volume  =     36.571 angstrom**3
+ molecular surface =     64.989 angstrom**2
+ molecular volume  =     36.566 angstrom**3
  G(cav/disp)       =      1.185 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -2734,7 +2778,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -2776,7 +2820,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -2807,48 +2851,60 @@ task dft optimize
     11 e          12 e          13 a1         14 e          15 e       
     16 a1         17 e          18 e          19 a1      
 
-   Time after variat. SCF:      3.6
-   Time prior to 1st pass:      3.6
+   Time after variat. SCF:      2.0
+   Time prior to 1st pass:      2.0
+
+ #quartets = 6.628D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3cona_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120113
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
 
  Grid_pts file          = ./h3cona_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     13        Max. recs in file   = 506625431
+ Max. records in memory =      7        Max. recs in file   =    640557
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      125.12           125121480
-          Stack Space remaining (MW):      208.70           208704204
+           Heap Space remaining (MW):       12.82            12821548
+          Stack Space remaining (MW):       13.11            13106860
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -115.1939795784 -1.49D+02  1.50D-03  1.36D-03     3.8
- d= 0,ls=0.0,diis     2   -115.1942773772 -2.98D-04  5.72D-04  4.47D-04     3.9
- d= 0,ls=0.0,diis     3   -115.1942906224 -1.32D-05  3.03D-04  2.71D-04     4.0
- d= 0,ls=0.0,diis     4   -115.1943171385 -2.65D-05  6.09D-05  3.84D-06     4.1
- d= 0,ls=0.0,diis     5   -115.1943197488 -2.61D-06  1.35D-05  5.38D-07     4.2
- d= 0,ls=0.0,diis     6   -115.1943193078  4.41D-07  2.22D-06  2.86D-09     4.4
+ d= 0,ls=0.0,diis     1   -115.1918150389 -1.49D+02  1.54D-03  1.44D-03     2.1
+ d= 0,ls=0.0,diis     2   -115.1920866939 -2.72D-04  5.91D-04  4.80D-04     2.2
+ d= 0,ls=0.0,diis     3   -115.1921071464 -2.05D-05  3.13D-04  2.87D-04     2.2
+ d= 0,ls=0.0,diis     4   -115.1921335996 -2.65D-05  6.22D-05  3.99D-06     2.3
+ d= 0,ls=0.0,diis     5   -115.1921339818 -3.82D-07  1.38D-05  5.67D-07     2.3
+ d= 0,ls=0.0,diis     6   -115.1921340463 -6.45D-08  2.30D-06  3.01D-09     2.4
 
 
-         Total DFT energy =     -115.194319307757
-      One electron energy =     -234.374628712120
-           Coulomb energy =       96.190549552280
-    Exchange-Corr. energy =      -15.403669722737
- Nuclear repulsion energy =       34.169396172135
+         Total DFT energy =     -115.192134046266
+      One electron energy =     -234.401442621824
+           Coulomb energy =       96.206227238602
+    Exchange-Corr. energy =      -15.404127845891
+ Nuclear repulsion energy =       34.184926420513
 
-             COSMO energy =        4.224033402686
+             COSMO energy =        4.222282762334
 
- Numeric. integr. density =       17.999998261680
+ Numeric. integr. density =       17.999998278145
 
-     Total iterative time =      0.8s
+     Total iterative time =      0.4s
 
 
                                    COSMO solvation results
                                    -----------------------
 
                  gas phase energy =         0.000000000000
-                 sol phase energy =      -115.194319307757
- (electrostatic) solvation energy =       115.194319307757 (72285.52 kcal/mol)
+                 sol phase energy =      -115.192134046266
+ (electrostatic) solvation energy =       115.192134046266 (72284.15 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -2863,368 +2919,368 @@ task dft optimize
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.898443D+01  Symmetry=a1
-              MO Center= -8.9D-24, -8.2D-24, -8.3D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.898432D+01  Symmetry=a1
+              MO Center=  4.2D-20, -7.7D-22, -8.3D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.992898  1 O  s                  2      0.026029  1 O  s          
+     1      0.992897  1 O  s                  2      0.026029  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.017819D+01  Symmetry=a1
-              MO Center=  3.4D-21, -1.3D-20,  5.2D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.017772D+01  Symmetry=a1
+              MO Center=  1.0D-17,  6.2D-18,  5.2D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.992980  2 C  s                 17      0.048309  2 C  s          
+    16      0.992980  2 C  s                 17      0.048310  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-8.571064D-01  Symmetry=a1
-              MO Center=  1.9D-16,  1.3D-16, -4.3D-01, r^2= 6.5D-01
+ Vector    3  Occ=2.000000D+00  E=-8.573754D-01  Symmetry=a1
+              MO Center= -6.8D-19,  1.9D-18, -4.3D-01, r^2= 6.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.416724  1 O  s                  2      0.413396  1 O  s          
-    17      0.214662  2 C  s                  1     -0.192467  1 O  s          
-    20     -0.134148  2 C  pz                21      0.129423  2 C  s          
-     5      0.127014  1 O  pz                16     -0.112573  2 C  s          
-     9      0.038162  1 O  pz                31      0.037999  3 H  s          
+     6      0.416866  1 O  s                  2      0.413453  1 O  s          
+    17      0.214628  2 C  s                  1     -0.192531  1 O  s          
+    20     -0.134537  2 C  pz                21      0.129016  2 C  s          
+     5      0.127173  1 O  pz                16     -0.112538  2 C  s          
+     9      0.038097  1 O  pz                31      0.037875  3 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.823018D-01  Symmetry=a1
-              MO Center=  2.0D-17,  3.9D-18,  6.3D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-5.816685D-01  Symmetry=a1
+              MO Center=  1.1D-17,  2.0D-17,  6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17     -0.310827  2 C  s                 21     -0.296292  2 C  s          
-     6      0.283187  1 O  s                  2      0.206792  1 O  s          
-    20     -0.205279  2 C  pz                16      0.154821  2 C  s          
-    31     -0.147431  3 H  s                 33     -0.147431  4 H  s          
-    35     -0.147431  5 H  s                  1     -0.096988  1 O  s          
+    17     -0.310924  2 C  s                 21     -0.296367  2 C  s          
+     6      0.282853  1 O  s                  2      0.206541  1 O  s          
+    20     -0.205193  2 C  pz                16      0.154872  2 C  s          
+    31     -0.147388  3 H  s                 33     -0.147388  4 H  s          
+    35     -0.147388  5 H  s                  1     -0.096875  1 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-3.637347D-01  Symmetry=e
-              MO Center=  1.9D-01, -7.8D-02,  5.5D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-3.632816D-01  Symmetry=e
+              MO Center=  5.4D-02, -2.0D-01,  5.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.413475  2 C  py                34     -0.216062  4 H  s          
-    33     -0.212986  4 H  s                 32      0.200102  3 H  s          
-    31      0.197253  3 H  s                  4      0.191636  1 O  py         
-    23      0.191657  2 C  py                 8      0.115998  1 O  py         
-    18      0.081867  2 C  px                 3      0.037944  1 O  px         
+    19      0.407524  2 C  py                34     -0.240424  4 H  s          
+    33     -0.237101  4 H  s                  4      0.189842  1 O  py         
+    23      0.188762  2 C  py                32      0.121142  3 H  s          
+    31      0.119467  3 H  s                 36      0.119283  5 H  s          
+    35      0.117634  5 H  s                  8      0.115108  1 O  py         
 
- Vector    6  Occ=2.000000D+00  E=-3.637347D-01  Symmetry=e
-              MO Center= -1.9D-01,  7.8D-02,  5.5D-01, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-3.632816D-01  Symmetry=e
+              MO Center= -5.4D-02,  2.0D-01,  5.5D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.413475  2 C  px                36     -0.240273  5 H  s          
-    35     -0.236851  5 H  s                  3      0.191636  1 O  px         
-    22      0.191657  2 C  px                32      0.133958  3 H  s          
-    31      0.132051  3 H  s                  7      0.115998  1 O  px         
-    34      0.106314  4 H  s                 33      0.104800  4 H  s          
+    18      0.407524  2 C  px                36     -0.208750  5 H  s          
+    32      0.207677  3 H  s                 35     -0.205865  5 H  s          
+    31      0.204806  3 H  s                  3      0.189842  1 O  px         
+    22      0.188762  2 C  px                 7      0.115108  1 O  px         
+    19      0.107248  2 C  py                 4      0.049961  1 O  py         
 
- Vector    7  Occ=2.000000D+00  E=-3.066087D-01  Symmetry=a1
-              MO Center=  3.4D-18, -1.6D-17, -6.0D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-3.066250D-01  Symmetry=a1
+              MO Center= -5.3D-18, -1.5D-18, -6.0D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.482465  1 O  pz                 6     -0.448634  1 O  s          
-    20     -0.356968  2 C  pz                 9      0.297512  1 O  pz         
-    21      0.139408  2 C  s                  2     -0.126752  1 O  s          
-    24     -0.125645  2 C  pz                17      0.109454  2 C  s          
-    32     -0.084364  3 H  s                 34     -0.084364  4 H  s          
+     5      0.482699  1 O  pz                 6     -0.448649  1 O  s          
+    20     -0.356895  2 C  pz                 9      0.297671  1 O  pz         
+    21      0.138781  2 C  s                  2     -0.126504  1 O  s          
+    24     -0.125161  2 C  pz                17      0.109305  2 C  s          
+    32     -0.084425  3 H  s                 34     -0.084425  4 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-1.438209D-01  Symmetry=e
-              MO Center=  4.4D-02,  8.0D-02, -4.6D-01, r^2= 1.4D+00
+ Vector    8  Occ=2.000000D+00  E=-1.437713D-01  Symmetry=e
+              MO Center= -3.9D-03, -9.2D-02, -4.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.456332  1 O  px                 7      0.385888  1 O  px         
-    32     -0.347871  3 H  s                  4      0.343524  1 O  py         
-     8      0.290494  1 O  py                36      0.216424  5 H  s          
-    31     -0.164338  3 H  s                 34      0.131447  4 H  s          
-    35      0.102241  5 H  s                 18     -0.072187  2 C  px         
+     4      0.522545  1 O  py                 8      0.442283  1 O  py         
+    34      0.347221  4 H  s                  3     -0.229640  1 O  px         
+    36     -0.219752  5 H  s                  7     -0.194368  1 O  px         
+    33      0.164412  4 H  s                 32     -0.127469  3 H  s          
+    35     -0.104055  5 H  s                 19     -0.083302  2 C  py         
 
- Vector    9  Occ=2.000000D+00  E=-1.438209D-01  Symmetry=e
-              MO Center= -4.4D-02, -8.0D-02, -4.6D-01, r^2= 1.4D+00
+ Vector    9  Occ=2.000000D+00  E=-1.437713D-01  Symmetry=e
+              MO Center=  3.9D-03,  9.2D-02, -4.6D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.456332  1 O  py                 8      0.385888  1 O  py         
-     3     -0.343524  1 O  px                34      0.325796  4 H  s          
-     7     -0.290494  1 O  px                36     -0.276734  5 H  s          
-    33      0.153910  4 H  s                 35     -0.130732  5 H  s          
-    19     -0.072187  2 C  py                23      0.061951  2 C  py         
+     3      0.522545  1 O  px                 7      0.442283  1 O  px         
+    32     -0.327342  3 H  s                 36      0.274062  5 H  s          
+     4      0.229640  1 O  py                 8      0.194368  1 O  py         
+    31     -0.155000  3 H  s                 35      0.129771  5 H  s          
+    18     -0.083302  2 C  px                22      0.069998  2 C  px         
 
- Vector   10  Occ=0.000000D+00  E= 1.313200D-01  Symmetry=a1
-              MO Center=  2.7D-17, -1.5D-16,  1.1D+00, r^2= 3.3D+00
+ Vector   10  Occ=0.000000D+00  E= 1.318554D-01  Symmetry=a1
+              MO Center= -8.5D-16, -1.0D-16,  1.1D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.217124  2 C  s                 32     -1.149284  3 H  s          
-    34     -1.149284  4 H  s                 36     -1.149284  5 H  s          
-    24      0.772590  2 C  pz                20      0.220409  2 C  pz         
-    17      0.159598  2 C  s                 16     -0.143152  2 C  s          
-     6      0.062102  1 O  s                  5     -0.056169  1 O  pz         
+    21      2.217982  2 C  s                 32     -1.148808  3 H  s          
+    34     -1.148808  4 H  s                 36     -1.148808  5 H  s          
+    24      0.769752  2 C  pz                20      0.220600  2 C  pz         
+    17      0.159528  2 C  s                 16     -0.143215  2 C  s          
+     6      0.059169  1 O  s                  9     -0.057617  1 O  pz         
 
- Vector   11  Occ=0.000000D+00  E= 2.058723D-01  Symmetry=e
-              MO Center=  7.0D-02,  4.1D-01,  8.8D-01, r^2= 2.8D+00
+ Vector   11  Occ=0.000000D+00  E= 2.063528D-01  Symmetry=e
+              MO Center= -3.5D-01, -2.2D-01,  8.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.558785  3 H  s                 36     -1.208114  5 H  s          
-    22     -1.111319  2 C  px                23     -0.575585  2 C  py         
-    18     -0.423252  2 C  px                34     -0.350671  4 H  s          
-     7      0.295118  1 O  px                19     -0.219215  2 C  py         
-     8      0.152850  1 O  py                 3      0.148498  1 O  px         
+    36      1.496311  5 H  s                 34     -1.319176  4 H  s          
+    22      0.975962  2 C  px                23     -0.784160  2 C  py         
+    18      0.371549  2 C  px                19     -0.298530  2 C  py         
+     7     -0.259503  1 O  px                 8      0.208504  1 O  py         
+    32     -0.177134  3 H  s                  3     -0.130268  1 O  px         
 
- Vector   12  Occ=0.000000D+00  E= 2.058723D-01  Symmetry=e
-              MO Center= -7.0D-02, -4.1D-01,  8.8D-01, r^2= 2.8D+00
+ Vector   12  Occ=0.000000D+00  E= 2.063528D-01  Symmetry=e
+              MO Center=  3.5D-01,  2.2D-01,  8.8D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.597470  4 H  s                 23      1.111319  2 C  py         
-    36     -1.102425  5 H  s                 22     -0.575585  2 C  px         
-    32     -0.495045  3 H  s                 19      0.423252  2 C  py         
-     8     -0.295118  1 O  py                18     -0.219215  2 C  px         
-     7      0.152850  1 O  px                 4     -0.148498  1 O  py         
+    32      1.625522  3 H  s                 23     -0.975962  2 C  py         
+    34     -0.966164  4 H  s                 22     -0.784160  2 C  px         
+    36     -0.659358  5 H  s                 19     -0.371549  2 C  py         
+    18     -0.298530  2 C  px                 8      0.259503  1 O  py         
+     7      0.208504  1 O  px                 4      0.130268  1 O  py         
 
- Vector   13  Occ=0.000000D+00  E= 2.523075D-01  Symmetry=a1
-              MO Center=  1.5D-16, -5.2D-17,  4.3D-01, r^2= 2.4D+00
+ Vector   13  Occ=0.000000D+00  E= 2.530007D-01  Symmetry=a1
+              MO Center= -2.6D-16, -1.9D-16,  4.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.721894  1 O  s                 24      1.706132  2 C  pz         
-    21     -1.385375  2 C  s                  9      0.940795  1 O  pz         
-     5      0.260416  1 O  pz                20      0.135805  2 C  pz         
-     1     -0.106754  1 O  s                  2      0.095344  1 O  s          
-    16      0.076960  2 C  s                 10     -0.060296  1 O  dxx        
+     6      1.725514  1 O  s                 24      1.709037  2 C  pz         
+    21     -1.386803  2 C  s                  9      0.941037  1 O  pz         
+     5      0.259308  1 O  pz                20      0.135474  2 C  pz         
+     1     -0.106825  1 O  s                  2      0.095467  1 O  s          
+    16      0.076689  2 C  s                 10     -0.060311  1 O  dxx        
 
- Vector   14  Occ=0.000000D+00  E= 6.195283D-01  Symmetry=e
-              MO Center=  7.4D-02, -2.0D-01,  4.5D-01, r^2= 2.1D+00
+ Vector   14  Occ=0.000000D+00  E= 6.201915D-01  Symmetry=e
+              MO Center= -1.5D-01, -1.5D-01,  4.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.670860  2 C  px                18     -0.758959  2 C  px         
-    35      0.401061  5 H  s                 31     -0.379620  3 H  s          
-    36      0.374068  5 H  s                 23      0.363591  2 C  py         
-    32     -0.354070  3 H  s                  7     -0.229592  1 O  px         
-     3     -0.204842  1 O  px                19     -0.165155  2 C  py         
+    23      1.213551  2 C  py                22      1.206231  2 C  px         
+    19     -0.551320  2 C  py                18     -0.547995  2 C  px         
+    31     -0.450674  3 H  s                 32     -0.421869  3 H  s          
+    33      0.226518  4 H  s                 35      0.224156  5 H  s          
+    34      0.212040  4 H  s                 36      0.209829  5 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 6.195283D-01  Symmetry=e
-              MO Center= -7.4D-02,  2.0D-01,  4.5D-01, r^2= 2.1D+00
+ Vector   15  Occ=0.000000D+00  E= 6.201915D-01  Symmetry=e
+              MO Center=  1.5D-01,  1.5D-01,  4.5D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.670860  2 C  py                19     -0.758959  2 C  py         
-    33      0.450726  4 H  s                 34      0.420391  4 H  s          
-    22     -0.363591  2 C  px                31     -0.243931  3 H  s          
-     8     -0.229592  1 O  py                32     -0.227514  3 H  s          
-    35     -0.206795  5 H  s                  4     -0.204842  1 O  py         
+    22      1.213551  2 C  px                23     -1.206231  2 C  py         
+    18     -0.551320  2 C  px                19      0.547995  2 C  py         
+    33     -0.389613  4 H  s                 35      0.390977  5 H  s          
+    34     -0.364711  4 H  s                 36      0.365987  5 H  s          
+     7     -0.166780  1 O  px                 8      0.165774  1 O  py         
 
- Vector   16  Occ=0.000000D+00  E= 6.436604D-01  Symmetry=a1
-              MO Center= -7.4D-18,  4.9D-17,  1.4D-01, r^2= 1.4D+00
+ Vector   16  Occ=0.000000D+00  E= 6.448745D-01  Symmetry=a1
+              MO Center=  1.0D-15,  1.0D-15,  1.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.164228  2 C  pz                20     -1.008388  2 C  pz         
-     6      0.604238  1 O  s                 17      0.449051  2 C  s          
-     5     -0.400490  1 O  pz                 2     -0.193769  1 O  s          
-    21     -0.175128  2 C  s                 32     -0.141404  3 H  s          
-    34     -0.141404  4 H  s                 36     -0.141404  5 H  s          
+    24      1.161473  2 C  pz                20     -1.008623  2 C  pz         
+     6      0.600837  1 O  s                 17      0.449247  2 C  s          
+     5     -0.400699  1 O  pz                 2     -0.193874  1 O  s          
+    21     -0.172328  2 C  s                 32     -0.141773  3 H  s          
+    34     -0.141773  4 H  s                 36     -0.141773  5 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 8.616836D-01  Symmetry=e
-              MO Center=  5.6D-05,  4.1D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   17  Occ=0.000000D+00  E= 8.620419D-01  Symmetry=e
+              MO Center= -3.6D-01,  2.0D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.476018  3 H  s                 36     -1.267383  5 H  s          
-    22     -1.131226  2 C  px                31     -0.766489  3 H  s          
-    18      0.713915  2 C  px                35      0.658146  5 H  s          
-    23     -0.468660  2 C  py                19      0.295771  2 C  py         
-    27     -0.215486  2 C  dxz               34     -0.208635  4 H  s          
+    36      1.585450  5 H  s                 22      1.210419  2 C  px         
+    32     -0.957322  3 H  s                 35     -0.824078  5 H  s          
+    18     -0.764053  2 C  px                34     -0.628128  4 H  s          
+    31      0.497592  3 H  s                 33      0.326486  4 H  s          
+    27      0.230782  2 C  dxz               23     -0.173651  2 C  py         
 
- Vector   18  Occ=0.000000D+00  E= 8.616836D-01  Symmetry=e
-              MO Center= -5.6D-05, -4.1D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 8.620419D-01  Symmetry=e
+              MO Center=  3.6D-01, -2.0D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.583903  4 H  s                 23      1.131226  2 C  py         
-    36     -0.972635  5 H  s                 33     -0.822513  4 H  s          
-    19     -0.713915  2 C  py                32     -0.611268  3 H  s          
-    35      0.505084  5 H  s                 22     -0.468660  2 C  px         
-    31      0.317429  3 H  s                 18      0.295771  2 C  px         
+    34      1.468070  4 H  s                 32     -1.278010  3 H  s          
+    23      1.210419  2 C  py                19     -0.764053  2 C  py         
+    33     -0.763067  4 H  s                 31      0.664278  3 H  s          
+    29      0.230782  2 C  dyz               36     -0.190060  5 H  s          
+    26      0.175911  2 C  dxy               22      0.173651  2 C  px         
 
- Vector   19  Occ=0.000000D+00  E= 9.017942D-01  Symmetry=a1
-              MO Center=  1.8D-15,  1.5D-16, -6.2D-01, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 9.016861D-01  Symmetry=a1
+              MO Center= -3.0D-16, -1.5D-15, -6.2D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.588490  1 O  s                  2     -0.869435  1 O  s          
-     9     -0.601844  1 O  pz                24      0.518093  2 C  pz         
-     5      0.512675  1 O  pz                21      0.479697  2 C  s          
-    31     -0.394546  3 H  s                 33     -0.394546  4 H  s          
-    35     -0.394546  5 H  s                 15     -0.337082  1 O  dzz        
+     6      1.586985  1 O  s                  2     -0.869135  1 O  s          
+     9     -0.605358  1 O  pz                24      0.518392  2 C  pz         
+     5      0.514491  1 O  pz                21      0.483391  2 C  s          
+    31     -0.392426  3 H  s                 33     -0.392426  4 H  s          
+    35     -0.392426  5 H  s                 15     -0.337524  1 O  dzz        
 
- Vector   20  Occ=0.000000D+00  E= 9.349577D-01  Symmetry=a1
-              MO Center= -1.1D-15, -1.8D-15,  6.2D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 9.351579D-01  Symmetry=a1
+              MO Center=  3.3D-16, -4.6D-15,  6.2D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.375479  2 C  s                 17     -1.038781  2 C  s          
-    32     -0.870544  3 H  s                 34     -0.870544  4 H  s          
-    36     -0.870544  5 H  s                  9     -0.627763  1 O  pz         
-    31      0.546787  3 H  s                 33      0.546787  4 H  s          
-    35      0.546787  5 H  s                 20     -0.486890  2 C  pz         
+    21      2.371926  2 C  s                 17     -1.037324  2 C  s          
+    32     -0.869863  3 H  s                 34     -0.869863  4 H  s          
+    36     -0.869863  5 H  s                  9     -0.626665  1 O  pz         
+    31      0.548208  3 H  s                 33      0.548208  4 H  s          
+    35      0.548208  5 H  s                 20     -0.486168  2 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 1.075732D+00  Symmetry=a1
-              MO Center=  1.3D-15,  4.1D-15,  3.9D-01, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.076046D+00  Symmetry=a1
+              MO Center= -4.4D-15,  1.2D-15,  3.9D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      3.534049  2 C  s                 17     -1.629056  2 C  s          
-    24      1.136696  2 C  pz                32     -0.888778  3 H  s          
-    34     -0.888778  4 H  s                 36     -0.888778  5 H  s          
-     9      0.671592  1 O  pz                 6      0.477148  1 O  s          
-     5     -0.437303  1 O  pz                31     -0.297697  3 H  s          
+    21      3.533773  2 C  s                 17     -1.629827  2 C  s          
+    24      1.137220  2 C  pz                32     -0.888724  3 H  s          
+    34     -0.888724  4 H  s                 36     -0.888724  5 H  s          
+     9      0.670920  1 O  pz                 6      0.479250  1 O  s          
+     5     -0.436091  1 O  pz                31     -0.297740  3 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.076634D+00  Symmetry=e
-              MO Center= -2.0D-02, -6.4D-03, -8.4D-01, r^2= 1.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.076389D+00  Symmetry=e
+              MO Center= -1.8D-02, -1.1D-02, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.065367  1 O  py                 4     -0.812137  1 O  py         
-     7      0.646699  1 O  px                23     -0.617140  2 C  py         
-     3     -0.492984  1 O  px                22     -0.374617  2 C  px         
-    32      0.187051  3 H  s                 26      0.168893  2 C  dxy        
-    31      0.141983  3 H  s                 34     -0.133139  4 H  s          
+     8      0.971038  1 O  py                 7      0.782099  1 O  px         
+     4     -0.739954  1 O  py                 3     -0.595978  1 O  px         
+    23     -0.563110  2 C  py                22     -0.453543  2 C  px         
+    32      0.191834  3 H  s                 26      0.172485  2 C  dxy        
+    31      0.145129  3 H  s                 34     -0.113821  4 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 1.076634D+00  Symmetry=e
-              MO Center=  2.0D-02,  6.4D-03, -8.4D-01, r^2= 1.4D+00
+ Vector   23  Occ=0.000000D+00  E= 1.076389D+00  Symmetry=e
+              MO Center=  1.8D-02,  1.1D-02, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.065367  1 O  px                 3     -0.812137  1 O  px         
-     8     -0.646699  1 O  py                22     -0.617140  2 C  px         
-     4      0.492984  1 O  py                23      0.374617  2 C  py         
-    36     -0.184862  5 H  s                 35     -0.140321  5 H  s          
-    34      0.139121  4 H  s                 33      0.105601  4 H  s          
+     7      0.971038  1 O  px                 8     -0.782099  1 O  py         
+     3     -0.739954  1 O  px                 4      0.595978  1 O  py         
+    22     -0.563110  2 C  px                23      0.453543  2 C  py         
+    36     -0.176470  5 H  s                 34      0.155796  4 H  s          
+    35     -0.133506  5 H  s                 33      0.117865  4 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 1.534788D+00  Symmetry=a1
-              MO Center= -7.6D-16,  7.7D-16, -1.7D-01, r^2= 2.1D+00
+ Vector   24  Occ=0.000000D+00  E= 1.535320D+00  Symmetry=a1
+              MO Center= -8.5D-16, -3.0D-16, -1.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.365757  1 O  s                 21     -4.106949  2 C  s          
-     9      1.728244  1 O  pz                 2     -1.490089  1 O  s          
-    24      0.978658  2 C  pz                17      0.829964  2 C  s          
-    15     -0.602419  1 O  dzz               32      0.376537  3 H  s          
-    34      0.376537  4 H  s                 36      0.376537  5 H  s          
+     6      4.372941  1 O  s                 21     -4.110698  2 C  s          
+     9      1.729671  1 O  pz                 2     -1.491232  1 O  s          
+    24      0.981824  2 C  pz                17      0.828727  2 C  s          
+    15     -0.602312  1 O  dzz               32      0.376239  3 H  s          
+    34      0.376239  4 H  s                 36      0.376239  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.598574D+00  Symmetry=e
-              MO Center=  9.3D-03, -4.5D-03,  5.7D-02, r^2= 1.1D+00
+ Vector   25  Occ=0.000000D+00  E= 1.599016D+00  Symmetry=e
+              MO Center=  9.1D-03,  4.9D-03,  5.7D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.994953  2 C  dxz               12     -0.796622  1 O  dxz        
-    26     -0.492431  2 C  dxy               25      0.346922  2 C  dxx        
-    28     -0.346922  2 C  dyy               36     -0.179632  5 H  s          
-    11     -0.172657  1 O  dxy               18      0.170520  2 C  px         
-    29     -0.168929  2 C  dyz               22     -0.165187  2 C  px         
+    27      0.807294  2 C  dxz               12     -0.646700  1 O  dxz        
+    29     -0.604476  2 C  dyz               14      0.484228  1 O  dyz        
+    25      0.421019  2 C  dxx               28     -0.421019  2 C  dyy        
+    36     -0.167818  5 H  s                 10      0.148292  1 O  dxx        
+    13     -0.148292  1 O  dyy               34      0.142111  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.598574D+00  Symmetry=e
-              MO Center= -9.3D-03,  4.5D-03,  5.7D-02, r^2= 1.1D+00
+ Vector   26  Occ=0.000000D+00  E= 1.599016D+00  Symmetry=e
+              MO Center= -9.1D-03, -4.9D-03,  5.7D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.994953  2 C  dyz               14     -0.796622  1 O  dyz        
-    26     -0.693845  2 C  dxy               25     -0.246216  2 C  dxx        
-    28      0.246216  2 C  dyy               11     -0.243277  1 O  dxy        
-    19      0.170520  2 C  py                27      0.168929  2 C  dxz        
-    23     -0.165187  2 C  py                34     -0.163999  4 H  s          
+    26      0.842039  2 C  dxy               29     -0.807294  2 C  dyz        
+    14      0.646700  1 O  dyz               27     -0.604476  2 C  dxz        
+    12      0.484228  1 O  dxz               11      0.296584  1 O  dxy        
+    32     -0.178938  3 H  s                 19     -0.138824  2 C  py         
+    23      0.134603  2 C  py                31      0.119706  3 H  s          
 
- Vector   27  Occ=0.000000D+00  E= 1.882789D+00  Symmetry=e
-              MO Center=  3.1D-03,  1.2D-03, -5.5D-01, r^2= 9.9D-01
+ Vector   27  Occ=0.000000D+00  E= 1.882527D+00  Symmetry=e
+              MO Center=  3.3D-03, -3.5D-04, -5.5D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.719166  1 O  dxx               13     -0.719166  1 O  dyy        
-    12      0.384673  1 O  dxz               27     -0.356001  2 C  dxz        
-    22     -0.312400  2 C  px                35     -0.313874  5 H  s          
-    11     -0.293659  1 O  dxy               25      0.276902  2 C  dxx        
-    28     -0.276902  2 C  dyy               14     -0.254230  1 O  dyz        
+    10      0.662395  1 O  dxx               13     -0.662395  1 O  dyy        
+    11     -0.631792  1 O  dxy               12      0.434845  1 O  dxz        
+    27     -0.402865  2 C  dxz               22     -0.352973  2 C  px         
+    35     -0.329923  5 H  s                 25      0.254672  2 C  dxx        
+    28     -0.254672  2 C  dyy               26     -0.242906  2 C  dxy        
 
- Vector   28  Occ=0.000000D+00  E= 1.882789D+00  Symmetry=e
-              MO Center= -3.1D-03, -1.2D-03, -5.5D-01, r^2= 9.9D-01
+ Vector   28  Occ=0.000000D+00  E= 1.882527D+00  Symmetry=e
+              MO Center= -3.3D-03,  3.5D-04, -5.5D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.438333  1 O  dxy               26      0.553804  2 C  dxy        
-    14     -0.384673  1 O  dyz               29      0.356001  2 C  dyz        
-    31     -0.324213  3 H  s                 23      0.312400  2 C  py         
-    12     -0.254230  1 O  dxz               27      0.235281  2 C  dxz        
-    33      0.219432  4 H  s                 22      0.206465  2 C  px         
+    11      1.324789  1 O  dxy               26      0.509345  2 C  dxy        
+    14     -0.434845  1 O  dyz               29      0.402865  2 C  dyz        
+    23      0.352973  2 C  py                10      0.315896  1 O  dxx        
+    13     -0.315896  1 O  dyy               31     -0.298714  3 H  s          
+    33      0.272728  4 H  s                 12     -0.154017  1 O  dxz        
 
- Vector   29  Occ=0.000000D+00  E= 2.186254D+00  Symmetry=e
-              MO Center= -5.2D-02, -5.4D-02,  5.4D-02, r^2= 1.3D+00
+ Vector   29  Occ=0.000000D+00  E= 2.186929D+00  Symmetry=e
+              MO Center= -3.4D-02, -6.7D-02,  5.5D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.735271  2 C  dxx               28     -0.735271  2 C  dyy        
-    14     -0.518738  1 O  dyz               12      0.508643  1 O  dxz        
-    33      0.472575  4 H  s                 35     -0.467244  5 H  s          
-    10     -0.435345  1 O  dxx               13      0.435345  1 O  dyy        
-    23      0.361078  2 C  py                22     -0.354052  2 C  px         
+    25      0.726981  2 C  dxx               28     -0.726981  2 C  dyy        
+    14     -0.585469  1 O  dyz               33      0.506139  4 H  s          
+    10     -0.430282  1 O  dxx               13      0.430282  1 O  dyy        
+    12      0.428049  1 O  dxz               35     -0.422833  5 H  s          
+    23      0.408240  2 C  py                22     -0.298473  2 C  px         
 
- Vector   30  Occ=0.000000D+00  E= 2.186254D+00  Symmetry=e
-              MO Center=  5.2D-02,  5.4D-02,  5.4D-02, r^2= 1.3D+00
+ Vector   30  Occ=0.000000D+00  E= 2.186929D+00  Symmetry=e
+              MO Center=  3.4D-02,  6.7D-02,  5.5D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.470542  2 C  dxy               11     -0.870691  1 O  dxy        
-    31     -0.542605  3 H  s                 12     -0.518738  1 O  dxz        
-    14     -0.508643  1 O  dyz               22      0.361078  2 C  px         
-    23      0.354052  2 C  py                35      0.275919  5 H  s          
-    33      0.266686  4 H  s                  7     -0.208971  1 O  px         
+    26      1.453962  2 C  dxy               11     -0.860565  1 O  dxy        
+    12     -0.585469  1 O  dxz               31     -0.536342  3 H  s          
+    14     -0.428049  1 O  dyz               22      0.408240  2 C  px         
+    35      0.340315  5 H  s                 23      0.298473  2 C  py         
+     7     -0.236407  1 O  px                33      0.196027  4 H  s          
 
- Vector   31  Occ=0.000000D+00  E= 2.216134D+00  Symmetry=a1
-              MO Center= -6.2D-17, -4.2D-17,  2.9D-01, r^2= 9.4D-01
+ Vector   31  Occ=0.000000D+00  E= 2.218161D+00  Symmetry=a1
+              MO Center= -2.6D-17, -8.0D-18,  3.0D-01, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.915145  2 C  dzz               25     -0.555863  2 C  dxx        
-    28     -0.555863  2 C  dyy                5     -0.506633  1 O  pz         
-    24     -0.479122  2 C  pz                 2     -0.390251  1 O  s          
-     9      0.286657  1 O  pz                31      0.205360  3 H  s          
-    33      0.205360  4 H  s                 35      0.205360  5 H  s          
+    30      0.916046  2 C  dzz               25     -0.556667  2 C  dxx        
+    28     -0.556667  2 C  dyy                5     -0.507813  1 O  pz         
+    24     -0.478291  2 C  pz                 2     -0.391839  1 O  s          
+     9      0.287679  1 O  pz                31      0.205377  3 H  s          
+    33      0.205377  4 H  s                 35      0.205377  5 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.571975D+00  Symmetry=e
-              MO Center=  4.6D-04,  6.0D-03, -8.3D-02, r^2= 1.3D+00
+ Vector   32  Occ=0.000000D+00  E= 2.573089D+00  Symmetry=e
+              MO Center= -6.2D-04, -5.9D-03, -8.3D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.481452  2 C  dxz               12      1.352861  1 O  dxz        
-    29      0.681050  2 C  dyz               14      0.621935  1 O  dyz        
-    26      0.382597  2 C  dxy               31     -0.325188  3 H  s          
-     7      0.297514  1 O  px                35      0.266830  5 H  s          
-    32      0.257234  3 H  s                 22     -0.214103  2 C  px         
+    29      1.472993  2 C  dyz               14      1.345820  1 O  dyz        
+    27     -0.701520  2 C  dxz               12     -0.640953  1 O  dxz        
+    33      0.340158  4 H  s                  8      0.296441  1 O  py         
+    34     -0.269677  4 H  s                 35     -0.224498  5 H  s          
+    23     -0.213541  2 C  py                25      0.191589  2 C  dxx        
 
- Vector   33  Occ=0.000000D+00  E= 2.571975D+00  Symmetry=e
-              MO Center= -4.6D-04, -6.0D-03, -8.3D-02, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.573089D+00  Symmetry=e
+              MO Center=  6.2D-04,  5.9D-03, -8.3D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.481452  2 C  dyz               14      1.352861  1 O  dyz        
-    27     -0.681050  2 C  dxz               12     -0.621935  1 O  dxz        
-    33      0.341802  4 H  s                  8      0.297514  1 O  py         
-    34     -0.270376  4 H  s                 35     -0.221441  5 H  s          
-    23     -0.214103  2 C  py                25      0.191299  2 C  dxx        
+    27      1.472993  2 C  dxz               12      1.345820  1 O  dxz        
+    29      0.701520  2 C  dyz               14      0.640953  1 O  dyz        
+    26      0.383177  2 C  dxy               31     -0.326004  3 H  s          
+     7      0.296441  1 O  px                35      0.263166  5 H  s          
+    32      0.258456  3 H  s                 22     -0.213541  2 C  px         
 
- Vector   34  Occ=0.000000D+00  E= 2.903831D+00  Symmetry=a1
-              MO Center=  2.3D-17,  2.3D-17, -5.2D-01, r^2= 1.2D+00
+ Vector   34  Occ=0.000000D+00  E= 2.904763D+00  Symmetry=a1
+              MO Center= -3.2D-17, -3.8D-17, -5.2D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.563427  1 O  s                 21     -1.570687  2 C  s          
-     9      1.544917  1 O  pz                15      1.280507  1 O  dzz        
-    20      1.018148  2 C  pz                30     -0.821253  2 C  dzz        
-     2     -0.778759  1 O  s                 24      0.776858  2 C  pz         
-    17     -0.702244  2 C  s                 10     -0.678350  1 O  dxx        
+     6      2.566486  1 O  s                 21     -1.570633  2 C  s          
+     9      1.546975  1 O  pz                15      1.282574  1 O  dzz        
+    20      1.021028  2 C  pz                30     -0.821319  2 C  dzz        
+     2     -0.778685  1 O  s                 24      0.776887  2 C  pz         
+    17     -0.705188  2 C  s                 10     -0.678581  1 O  dxx        
 
- Vector   35  Occ=0.000000D+00  E= 3.720504D+00  Symmetry=a1
-              MO Center= -1.2D-17, -1.5D-17, -8.2D-01, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 3.721180D+00  Symmetry=a1
+              MO Center= -3.2D-17, -5.5D-17, -8.2D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.484980  1 O  s                 10     -1.693956  1 O  dxx        
-    13     -1.693956  1 O  dyy               21     -1.506088  2 C  s          
-    15     -1.401736  1 O  dzz                9      0.942047  1 O  pz         
-    24      0.786471  2 C  pz                 1     -0.490474  1 O  s          
-    17      0.345350  2 C  s                  5     -0.201121  1 O  pz         
+     6      4.491665  1 O  s                 10     -1.694667  1 O  dxx        
+    13     -1.694667  1 O  dyy               21     -1.511130  2 C  s          
+    15     -1.402653  1 O  dzz                9      0.943844  1 O  pz         
+    24      0.788185  2 C  pz                 1     -0.490708  1 O  s          
+    17      0.343312  2 C  s                  5     -0.201517  1 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.242456D+00  Symmetry=a1
-              MO Center=  5.0D-18, -8.9D-17,  5.4D-01, r^2= 8.6D-01
+ Vector   36  Occ=0.000000D+00  E= 4.242683D+00  Symmetry=a1
+              MO Center= -7.0D-17, -4.3D-16,  5.4D-01, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.887352  2 C  s                 30     -2.127521  2 C  dzz        
-    21      2.088101  2 C  s                 25     -1.805767  2 C  dxx        
-    28     -1.805767  2 C  dyy               15      0.534516  1 O  dzz        
-    32     -0.486449  3 H  s                 34     -0.486449  4 H  s          
-    36     -0.486449  5 H  s                 16     -0.482327  2 C  s          
+    17      2.887124  2 C  s                 30     -2.127923  2 C  dzz        
+    21      2.087332  2 C  s                 25     -1.805779  2 C  dxx        
+    28     -1.805779  2 C  dyy               15      0.533550  1 O  dzz        
+    32     -0.486242  3 H  s                 34     -0.486242  4 H  s          
+    36     -0.486242  5 H  s                 16     -0.482420  2 C  s          
 
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.24290332
+ x =  -0.00000000 y =  -0.00000000 z =  -0.24223912
 
  moments of inertia (a.u.)
  ------------------
-          65.714140365402          -0.000000000000          -0.000000000000
-          -0.000000000000          65.714140365402          -0.000000000000
-          -0.000000000000          -0.000000000000          11.209891909938
+          65.629368665464           0.000000000000           0.000000000000
+           0.000000000000          65.629368665464           0.000000000000
+           0.000000000000           0.000000000000          11.216659459416
 
      Multipole analysis of the density
      ---------------------------------
@@ -3233,20 +3289,23 @@ task dft optimize
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -1.000000     -9.000000     -9.000000     17.000000
 
-     1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      1.084102      0.989667      0.989667     -0.895232
+     1   1 0 0     -0.000000      0.000000      0.000000     -0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1      1.084728      0.985141      0.985141     -0.885555
+
+     2   2 0 0    -11.674343     -8.619564     -8.619564      5.564785
+     2   1 1 0      0.000000      0.000000      0.000000     -0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0    -11.674343     -8.619564     -8.619564      5.564785
+     2   0 1 1      0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2    -14.428707    -25.455406    -25.455406     36.482106
 
-     2   2 0 0    -11.675584     -8.618506     -8.618506      5.561428
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0    -11.675584     -8.618506     -8.618506      5.561428
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2    -14.426752    -25.480188    -25.480188     36.533623
+
+ Parallel integral file used       4 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-7.1D-04 hess= 2.5D-04 energy=   -115.194319 mode=downhill
- new step= 1.42                   predicted energy=   -115.194363
+     step= 1.00 grad=-7.4D-04 hess= 2.9D-04 energy=   -115.192134 mode=downhill
+ new step= 1.29                   predicted energy=   -115.192159
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -3268,11 +3327,11 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000     0.00000000     0.00000000    -0.82698751
-    2 c                    6.0000     0.00000000     0.00000000     0.50985145
-    3 h                    1.0000     0.72105930     0.72105930     1.02369591
-    4 h                    1.0000     0.26392602    -0.98498532     1.02369591
-    5 h                    1.0000    -0.98498532     0.26392602     1.02369591
+    1 o                    8.0000     0.00000000     0.00000000    -0.82688231
+    2 c                    6.0000    -0.00000000    -0.00000000     0.51105369
+    3 h                    1.0000     0.72103061     0.72103061     1.02326009
+    4 h                    1.0000     0.26391552    -0.98494613     1.02326009
+    5 h                    1.0000    -0.98494613     0.26391552     1.02326009
 
       Atomic Mass 
       ----------- 
@@ -3282,13 +3341,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      34.2513831031
+ Effective nuclear repulsion energy (a.u.)      34.2428901047
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0000000000    -0.0000000000    -0.9178468875
+     0.0000000000    -0.0000000000    -0.9050957167
 
       Symmetry information
       --------------------
@@ -3339,29 +3398,16 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.56277980     1.720
-     2    0.00000000    0.00000000    0.96347953     2.000
-     3    1.36260450    1.36260450    1.93450476     1.300
-     4    0.49874786   -1.86135236    1.93450476     1.300
-     5   -1.86135236    0.49874786    1.93450476     1.300
+     1    0.00000000    0.00000000   -1.56258098     1.720
+     2   -0.00000000   -0.00000000    0.96575143     2.000
+     3    1.36255028    1.36255028    1.93368119     1.300
+     4    0.49872802   -1.86127830    1.93368119     1.300
+     5   -1.86127830    0.49872802    1.93368119     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -3372,9 +3418,22 @@ task dft optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       93
- molecular surface =     65.023 angstrom**2
- molecular volume  =     36.566 angstrom**3
+ molecular surface =     65.011 angstrom**2
+ molecular volume  =     36.564 angstrom**3
  G(cav/disp)       =      1.185 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -3392,7 +3451,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -3434,7 +3493,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -3465,47 +3524,59 @@ task dft optimize
     11 e          12 e          13 a1         14 e          15 e       
     16 a1         17 e          18 e          19 a1      
 
-   Time after variat. SCF:      4.4
-   Time prior to 1st pass:      4.4
+   Time after variat. SCF:      2.4
+   Time prior to 1st pass:      2.4
+
+ #quartets = 6.628D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3cona_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120111
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
 
  Grid_pts file          = ./h3cona_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     13        Max. recs in file   = 506625431
+ Max. records in memory =      7        Max. recs in file   =    640547
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      125.12           125121480
-          Stack Space remaining (MW):      208.70           208704204
+           Heap Space remaining (MW):       12.82            12821548
+          Stack Space remaining (MW):       13.11            13106860
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -115.1942869249 -1.49D+02  6.36D-04  2.48D-04     4.6
- d= 0,ls=0.0,diis     2   -115.1943505657 -6.36D-05  2.45D-04  8.13D-05     4.7
- d= 0,ls=0.0,diis     3   -115.1943519013 -1.34D-06  1.30D-04  4.96D-05     4.8
- d= 0,ls=0.0,diis     4   -115.1943569610 -5.06D-06  2.51D-05  6.35D-07     4.9
- d= 0,ls=0.0,diis     5   -115.1943579596 -9.99D-07  5.83D-06  9.77D-08     5.1
+ d= 0,ls=0.0,diis     1   -115.1921335885 -1.49D+02  4.56D-04  1.28D-04     2.6
+ d= 0,ls=0.0,diis     2   -115.1921574322 -2.38D-05  1.78D-04  4.29D-05     2.7
+ d= 0,ls=0.0,diis     3   -115.1921592460 -1.81D-06  9.33D-05  2.55D-05     2.7
+ d= 0,ls=0.0,diis     4   -115.1921615838 -2.34D-06  1.79D-05  3.22D-07     2.8
+ d= 0,ls=0.0,diis     5   -115.1921616143 -3.06D-08  4.13D-06  4.96D-08     2.8
 
 
-         Total DFT energy =     -115.194357959584
-      One electron energy =     -234.511855121504
-           Coulomb energy =       96.248035518854
-    Exchange-Corr. energy =      -15.403181870233
- Nuclear repulsion energy =       34.251383103135
+         Total DFT energy =     -115.192161614347
+      One electron energy =     -234.498302693514
+           Coulomb energy =       96.246537504340
+    Exchange-Corr. energy =      -15.403752668235
+ Nuclear repulsion energy =       34.242890104689
 
-             COSMO energy =        4.221260410164
+             COSMO energy =        4.220466138373
 
- Numeric. integr. density =       17.999998262346
+ Numeric. integr. density =       17.999998273455
 
-     Total iterative time =      0.6s
+     Total iterative time =      0.4s
 
 
                                    COSMO solvation results
                                    -----------------------
 
                  gas phase energy =         0.000000000000
-                 sol phase energy =      -115.194357959584
- (electrostatic) solvation energy =       115.194357959584 (72285.55 kcal/mol)
+                 sol phase energy =      -115.192161614347
+ (electrostatic) solvation energy =       115.192161614347 (72284.17 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -3520,368 +3591,368 @@ task dft optimize
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.898578D+01  Symmetry=a1
-              MO Center= -4.9D-24, -1.2D-23, -8.3D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.898532D+01  Symmetry=a1
+              MO Center= -1.1D-19, -1.9D-20, -8.3D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.992893  1 O  s                  2      0.026028  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.017934D+01  Symmetry=a1
-              MO Center= -8.2D-22, -2.2D-21,  5.1D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.017856D+01  Symmetry=a1
+              MO Center=  1.5D-17,  1.9D-18,  5.1D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.992981  2 C  s                 17      0.048290  2 C  s          
+    16      0.992981  2 C  s                 17      0.048297  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-8.612879D-01  Symmetry=a1
-              MO Center=  9.0D-16, -1.1D-16, -4.3D-01, r^2= 6.4D-01
+ Vector    3  Occ=2.000000D+00  E=-8.603739D-01  Symmetry=a1
+              MO Center=  8.0D-16, -6.2D-16, -4.3D-01, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.413763  1 O  s                  6      0.414414  1 O  s          
-    17      0.215113  2 C  s                  1     -0.192526  1 O  s          
-    20     -0.137010  2 C  pz                 5      0.128729  1 O  pz         
-    21      0.128945  2 C  s                 16     -0.112804  2 C  s          
-     9      0.037985  1 O  pz                31      0.037158  3 H  s          
+     2      0.413729  1 O  s                  6      0.415219  1 O  s          
+    17      0.214938  2 C  s                  1     -0.192577  1 O  s          
+    20     -0.136573  2 C  pz                 5      0.128395  1 O  pz         
+    21      0.128680  2 C  s                 16     -0.112699  2 C  s          
+     9      0.037970  1 O  pz                31      0.037268  3 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.814129D-01  Symmetry=a1
-              MO Center= -2.1D-15,  1.5D-15,  6.3D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-5.810675D-01  Symmetry=a1
+              MO Center= -1.9D-15, -1.7D-15,  6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.310314  2 C  s                 21      0.297026  2 C  s          
-     6     -0.281219  1 O  s                 20      0.206619  2 C  pz         
-     2     -0.205316  1 O  s                 16     -0.154624  2 C  s          
-    31      0.147326  3 H  s                 33      0.147326  4 H  s          
-    35      0.147326  5 H  s                  1      0.096273  1 O  s          
+    17      0.310551  2 C  s                 21      0.296893  2 C  s          
+     6     -0.281431  1 O  s                  2     -0.205460  1 O  s          
+    20      0.206173  2 C  pz                16     -0.154729  2 C  s          
+    31      0.147321  3 H  s                 33      0.147321  4 H  s          
+    35      0.147321  5 H  s                  1      0.096353  1 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-3.636233D-01  Symmetry=e
-              MO Center= -1.9D-01,  7.6D-02,  5.4D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-3.631882D-01  Symmetry=e
+              MO Center= -2.0D-01, -2.0D-02,  5.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.412423  2 C  px                36     -0.239000  5 H  s          
-    35     -0.234996  5 H  s                  3      0.196416  1 O  px         
-    22      0.192018  2 C  px                32      0.132697  3 H  s          
-    31      0.130473  3 H  s                  7      0.118957  1 O  px         
-    34      0.106303  4 H  s                 33      0.104522  4 H  s          
+    18      0.380188  2 C  px                36     -0.235566  5 H  s          
+    35     -0.231872  5 H  s                  3      0.180605  1 O  px         
+    19     -0.180332  2 C  py                22      0.176691  2 C  px         
+    34      0.155137  4 H  s                 33      0.152705  4 H  s          
+     7      0.109556  1 O  px                 4     -0.085665  1 O  py         
 
- Vector    6  Occ=2.000000D+00  E=-3.636233D-01  Symmetry=e
-              MO Center=  1.9D-01, -7.6D-02,  5.4D-01, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-3.631882D-01  Symmetry=e
+              MO Center=  2.0D-01,  2.0D-02,  5.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.412423  2 C  py                34     -0.214599  4 H  s          
-    33     -0.211004  4 H  s                 32      0.199361  3 H  s          
-     4      0.196416  1 O  py                31      0.196021  3 H  s          
-    23      0.192018  2 C  py                 8      0.118957  1 O  py         
-    18      0.082799  2 C  px                 3      0.039433  1 O  px         
+    19      0.380188  2 C  py                32      0.225572  3 H  s          
+    31      0.222036  3 H  s                 34     -0.182439  4 H  s          
+     4      0.180605  1 O  py                18      0.180332  2 C  px         
+    33     -0.179579  4 H  s                 23      0.176691  2 C  py         
+     8      0.109556  1 O  py                 3      0.085665  1 O  px         
 
- Vector    7  Occ=2.000000D+00  E=-3.089624D-01  Symmetry=a1
-              MO Center=  1.6D-15, -3.2D-16, -6.0D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-3.083387D-01  Symmetry=a1
+              MO Center= -4.8D-17, -9.9D-17, -6.0D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.483512  1 O  pz                 6     -0.449177  1 O  s          
-    20     -0.355878  2 C  pz                 9      0.297669  1 O  pz         
-    21      0.137004  2 C  s                  2     -0.128201  1 O  s          
-    24     -0.121733  2 C  pz                17      0.110189  2 C  s          
-    32     -0.084505  3 H  s                 34     -0.084505  4 H  s          
+     5      0.483442  1 O  pz                 6     -0.449019  1 O  s          
+    20     -0.356104  2 C  pz                 9      0.297781  1 O  pz         
+    21      0.137100  2 C  s                  2     -0.127564  1 O  s          
+    24     -0.122321  2 C  pz                17      0.109856  2 C  s          
+    32     -0.084515  3 H  s                 34     -0.084515  4 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-1.449778D-01  Symmetry=e
-              MO Center= -7.6D-02,  5.9D-02, -4.4D-01, r^2= 1.5D+00
+ Vector    8  Occ=2.000000D+00  E=-1.446203D-01  Symmetry=e
+              MO Center=  4.9D-02,  8.1D-02, -4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.568208  1 O  px                 7      0.479869  1 O  px         
-    36      0.349159  5 H  s                 32     -0.235581  3 H  s          
-    35      0.165171  5 H  s                 34     -0.113578  4 H  s          
-    31     -0.111443  3 H  s                 18     -0.090964  2 C  px         
-    22      0.075399  2 C  px                27     -0.069255  2 C  dxz        
+     3      0.448149  1 O  px                 7      0.378949  1 O  px         
+     4      0.351325  1 O  py                32     -0.352228  3 H  s          
+     8      0.297076  1 O  py                36      0.213057  5 H  s          
+    31     -0.166940  3 H  s                 34      0.139171  4 H  s          
+    35      0.100979  5 H  s                 18     -0.072071  2 C  px         
 
- Vector    9  Occ=2.000000D+00  E=-1.449778D-01  Symmetry=e
-              MO Center=  7.6D-02, -5.9D-02, -4.4D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-1.446203D-01  Symmetry=e
+              MO Center= -4.9D-02, -8.1D-02, -4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.568208  1 O  py                 8      0.479869  1 O  py         
-    34      0.337600  4 H  s                 32     -0.267161  3 H  s          
-    33      0.159703  4 H  s                 31     -0.126381  3 H  s          
-    19     -0.090964  2 C  py                23      0.075399  2 C  py         
-    36     -0.070439  5 H  s                 29     -0.069255  2 C  dyz        
+     4      0.448149  1 O  py                 8      0.378949  1 O  py         
+     3     -0.351325  1 O  px                34      0.326367  4 H  s          
+     7     -0.297076  1 O  px                36     -0.283709  5 H  s          
+    33      0.154683  4 H  s                 35     -0.134465  5 H  s          
+    19     -0.072071  2 C  py                23      0.059048  2 C  py         
 
- Vector   10  Occ=0.000000D+00  E= 1.304750D-01  Symmetry=a1
-              MO Center=  7.4D-17,  5.3D-17,  1.1D+00, r^2= 3.3D+00
+ Vector   10  Occ=0.000000D+00  E= 1.312430D-01  Symmetry=a1
+              MO Center= -1.1D-14, -2.8D-15,  1.1D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.204981  2 C  s                 32     -1.144903  3 H  s          
-    34     -1.144903  4 H  s                 36     -1.144903  5 H  s          
-    24      0.775630  2 C  pz                20      0.221815  2 C  pz         
-    17      0.159768  2 C  s                 16     -0.143291  2 C  s          
-     6      0.063681  1 O  s                  5     -0.057652  1 O  pz         
+    21      2.209419  2 C  s                 32     -1.145767  3 H  s          
+    34     -1.145767  4 H  s                 36     -1.145767  5 H  s          
+    24      0.772361  2 C  pz                20      0.221565  2 C  pz         
+    17      0.159637  2 C  s                 16     -0.143317  2 C  s          
+     6      0.060489  1 O  s                  9     -0.058576  1 O  pz         
 
- Vector   11  Occ=0.000000D+00  E= 2.055019D-01  Symmetry=e
-              MO Center= -4.1D-01,  1.3D-02,  8.7D-01, r^2= 2.8D+00
+ Vector   11  Occ=0.000000D+00  E= 2.060914D-01  Symmetry=e
+              MO Center= -4.0D-01, -7.7D-02,  8.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.613302  5 H  s                 22      1.157901  2 C  px         
-    34     -0.968453  4 H  s                 32     -0.644849  3 H  s          
-    23     -0.458582  2 C  py                18      0.445017  2 C  px         
-     7     -0.313643  1 O  px                19     -0.176247  2 C  py         
-     3     -0.158372  1 O  px                 8      0.124217  1 O  py         
+    36      1.585979  5 H  s                 22      1.102624  2 C  px         
+    34     -1.107082  4 H  s                 23     -0.583340  2 C  py         
+    32     -0.478897  3 H  s                 18      0.422576  2 C  px         
+     7     -0.297415  1 O  px                19     -0.223563  2 C  py         
+     8      0.157347  1 O  py                 3     -0.149706  1 O  px         
 
- Vector   12  Occ=0.000000D+00  E= 2.055019D-01  Symmetry=e
-              MO Center=  4.1D-01, -1.3D-02,  8.7D-01, r^2= 2.8D+00
+ Vector   12  Occ=0.000000D+00  E= 2.060914D-01  Symmetry=e
+              MO Center=  4.0D-01,  7.7D-02,  8.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.490577  3 H  s                 34     -1.303744  4 H  s          
-    23     -1.157901  2 C  py                22     -0.458582  2 C  px         
-    19     -0.445017  2 C  py                 8      0.313643  1 O  py         
-    36     -0.186833  5 H  s                 18     -0.176247  2 C  px         
-     4      0.158372  1 O  py                 7      0.124217  1 O  px         
+    32      1.554840  3 H  s                 34     -1.192157  4 H  s          
+    23     -1.102624  2 C  py                22     -0.583340  2 C  px         
+    19     -0.422576  2 C  py                36     -0.362683  5 H  s          
+     8      0.297415  1 O  py                18     -0.223563  2 C  px         
+     7      0.157347  1 O  px                 4      0.149706  1 O  py         
 
- Vector   13  Occ=0.000000D+00  E= 2.533043D-01  Symmetry=a1
-              MO Center=  2.4D-15,  1.8D-15,  4.3D-01, r^2= 2.4D+00
+ Vector   13  Occ=0.000000D+00  E= 2.537016D-01  Symmetry=a1
+              MO Center= -5.7D-16, -1.3D-15,  4.3D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.754527  1 O  s                 24      1.728753  2 C  pz         
-    21     -1.401826  2 C  s                  9      0.943851  1 O  pz         
-     5      0.254261  1 O  pz                20      0.130515  2 C  pz         
-     1     -0.107382  1 O  s                  2      0.093705  1 O  s          
-    16      0.075666  2 C  s                 10     -0.061509  1 O  dxx        
+     6      1.748735  1 O  s                 24      1.725306  2 C  pz         
+    21     -1.398059  2 C  s                  9      0.943221  1 O  pz         
+     5      0.254939  1 O  pz                20      0.131735  2 C  pz         
+     1     -0.107277  1 O  s                  2      0.094344  1 O  s          
+    16      0.075762  2 C  s                 10     -0.061166  1 O  dxx        
 
- Vector   14  Occ=0.000000D+00  E= 6.201367D-01  Symmetry=e
-              MO Center= -1.7D-01, -1.2D-01,  4.4D-01, r^2= 2.0D+00
+ Vector   14  Occ=0.000000D+00  E= 6.205953D-01  Symmetry=e
+              MO Center=  2.1D-01, -1.4D-02,  4.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.316770  2 C  py                22      1.091970  2 C  px         
-    19     -0.600885  2 C  py                18     -0.498302  2 C  px         
-    31     -0.446586  3 H  s                 32     -0.419623  3 H  s          
-    33      0.259388  4 H  s                 34      0.243727  4 H  s          
-    35      0.187198  5 H  s                  8     -0.181330  1 O  py         
+    22      1.602487  2 C  px                18     -0.730498  2 C  px         
+    23     -0.600243  2 C  py                35      0.446699  5 H  s          
+    36      0.420039  5 H  s                 19      0.273622  2 C  py         
+    33     -0.260833  4 H  s                 34     -0.245267  4 H  s          
+     7     -0.220543  1 O  px                 3     -0.196574  1 O  px         
 
- Vector   15  Occ=0.000000D+00  E= 6.201367D-01  Symmetry=e
-              MO Center=  1.7D-01,  1.2D-01,  4.4D-01, r^2= 2.0D+00
+ Vector   15  Occ=0.000000D+00  E= 6.205953D-01  Symmetry=e
+              MO Center= -2.1D-01,  1.4D-02,  4.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.316770  2 C  px                23     -1.091970  2 C  py         
-    18     -0.600885  2 C  px                19      0.498302  2 C  py         
-    35      0.407594  5 H  s                 36      0.382986  5 H  s          
-    33     -0.365915  4 H  s                 34     -0.343823  4 H  s          
-     7     -0.181330  1 O  px                 3     -0.161685  1 O  px         
+    23      1.602487  2 C  py                19     -0.730498  2 C  py         
+    22      0.600243  2 C  px                31     -0.408494  3 H  s          
+    32     -0.384115  3 H  s                 33      0.365211  4 H  s          
+    34      0.343415  4 H  s                 18     -0.273622  2 C  px         
+     8     -0.220543  1 O  py                 4     -0.196574  1 O  py         
 
- Vector   16  Occ=0.000000D+00  E= 6.487276D-01  Symmetry=a1
-              MO Center=  1.1D-17,  4.6D-17,  1.2D-01, r^2= 1.4D+00
+ Vector   16  Occ=0.000000D+00  E= 6.484661D-01  Symmetry=a1
+              MO Center=  1.0D-15, -3.7D-16,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.148080  2 C  pz                20     -1.009633  2 C  pz         
-     6      0.587332  1 O  s                 17      0.453363  2 C  s          
-     5     -0.401740  1 O  pz                 2     -0.196703  1 O  s          
-    21     -0.162032  2 C  s                 32     -0.143677  3 H  s          
-    34     -0.143677  4 H  s                 36     -0.143677  5 H  s          
+    24      1.150131  2 C  pz                20     -1.009444  2 C  pz         
+     6      0.588908  1 O  s                 17      0.452512  2 C  s          
+     5     -0.401616  1 O  pz                 2     -0.195916  1 O  s          
+    21     -0.163350  2 C  s                 32     -0.143373  3 H  s          
+    34     -0.143373  4 H  s                 36     -0.143373  5 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 8.590359D-01  Symmetry=e
-              MO Center=  4.0D-01,  9.8D-02,  9.0D-01, r^2= 2.1D+00
+ Vector   17  Occ=0.000000D+00  E= 8.601249D-01  Symmetry=e
+              MO Center= -1.2D-01,  3.9D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.535090  3 H  s                 34     -1.138394  4 H  s          
-    23     -1.056710  2 C  py                31     -0.801347  3 H  s          
-    19      0.666651  2 C  py                22     -0.595750  2 C  px         
-    33      0.594264  4 H  s                 36     -0.396696  5 H  s          
-    18      0.375843  2 C  px                26     -0.210635  2 C  dxy        
+    36     -1.394341  5 H  s                 32      1.366393  3 H  s          
+    22     -1.178720  2 C  px                18      0.743815  2 C  px         
+    35      0.727373  5 H  s                 31     -0.712793  3 H  s          
+    23     -0.293789  2 C  py                27     -0.226536  2 C  dxz        
+    26     -0.187752  2 C  dxy               19      0.185391  2 C  py         
 
- Vector   18  Occ=0.000000D+00  E= 8.590359D-01  Symmetry=e
-              MO Center= -4.0D-01, -9.8D-02,  9.0D-01, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 8.601249D-01  Symmetry=e
+              MO Center=  1.2D-01, -3.9D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.543537  5 H  s                 34     -1.115317  4 H  s          
-    22      1.056710  2 C  px                35     -0.805757  5 H  s          
-    18     -0.666651  2 C  px                23     -0.595750  2 C  py         
-    33      0.582218  4 H  s                 32     -0.428219  3 H  s          
-    19      0.375843  2 C  py                31      0.223539  3 H  s          
+    34      1.593910  4 H  s                 23      1.178720  2 C  py         
+    33     -0.831480  4 H  s                 32     -0.821159  3 H  s          
+    36     -0.772751  5 H  s                 19     -0.743815  2 C  py         
+    31      0.428366  3 H  s                 35      0.403114  5 H  s          
+    22     -0.293789  2 C  px                29      0.226536  2 C  dyz        
 
- Vector   19  Occ=0.000000D+00  E= 9.023474D-01  Symmetry=a1
-              MO Center= -3.1D-17,  4.6D-16, -6.5D-01, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 9.021776D-01  Symmetry=a1
+              MO Center= -1.3D-15,  3.6D-15, -6.5D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.582096  1 O  s                  2     -0.863144  1 O  s          
-     9     -0.620234  1 O  pz                 5      0.523396  1 O  pz         
-    24      0.513626  2 C  pz                21      0.439065  2 C  s          
-    31     -0.386715  3 H  s                 33     -0.386715  4 H  s          
-    35     -0.386715  5 H  s                 15     -0.337272  1 O  dzz        
+     6      1.583063  1 O  s                  2     -0.864938  1 O  s          
+     9     -0.619680  1 O  pz                 5      0.523119  1 O  pz         
+    24      0.516227  2 C  pz                21      0.457016  2 C  s          
+    31     -0.385623  3 H  s                 33     -0.385623  4 H  s          
+    35     -0.385623  5 H  s                 15     -0.337826  1 O  dzz        
 
- Vector   20  Occ=0.000000D+00  E= 9.316969D-01  Symmetry=a1
-              MO Center= -1.7D-15, -4.2D-15,  6.3D-01, r^2= 2.5D+00
+ Vector   20  Occ=0.000000D+00  E= 9.328432D-01  Symmetry=a1
+              MO Center= -1.1D-15, -6.9D-16,  6.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.380764  2 C  s                 17     -1.037360  2 C  s          
-    32     -0.869819  3 H  s                 34     -0.869819  4 H  s          
-    36     -0.869819  5 H  s                  9     -0.628896  1 O  pz         
-    31      0.548396  3 H  s                 33      0.548396  4 H  s          
-    35      0.548396  5 H  s                 20     -0.485708  2 C  pz         
+    21      2.375658  2 C  s                 17     -1.036600  2 C  s          
+    32     -0.869475  3 H  s                 34     -0.869475  4 H  s          
+    36     -0.869475  5 H  s                  9     -0.626224  1 O  pz         
+    31      0.550053  3 H  s                 33      0.550053  4 H  s          
+    35      0.550053  5 H  s                 20     -0.485439  2 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 1.075642D+00  Symmetry=a1
-              MO Center=  2.7D-16, -5.3D-16,  4.1D-01, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.076033D+00  Symmetry=a1
+              MO Center= -2.8D-17, -1.2D-15,  4.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      3.508015  2 C  s                 17     -1.628389  2 C  s          
-    24      1.171324  2 C  pz                32     -0.883839  3 H  s          
-    34     -0.883839  4 H  s                 36     -0.883839  5 H  s          
-     9      0.673022  1 O  pz                 6      0.530432  1 O  s          
-     5     -0.426535  1 O  pz                31     -0.306541  3 H  s          
+    21      3.514855  2 C  s                 17     -1.629159  2 C  s          
+    24      1.163414  2 C  pz                32     -0.885225  3 H  s          
+    34     -0.885225  4 H  s                 36     -0.885225  5 H  s          
+     9      0.672103  1 O  pz                 6      0.519111  1 O  s          
+     5     -0.428258  1 O  pz                31     -0.304425  3 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.076338D+00  Symmetry=e
-              MO Center= -2.9D-03, -2.1D-02, -8.4D-01, r^2= 1.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.076179D+00  Symmetry=e
+              MO Center= -1.7D-02,  1.4D-02, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.121733  1 O  px                 3     -0.850886  1 O  px         
-    22     -0.657620  2 C  px                 8      0.555656  1 O  py         
-     4     -0.421491  1 O  py                23     -0.325756  2 C  py         
-    32      0.189917  3 H  s                 26      0.163415  2 C  dxy        
-    36     -0.150464  5 H  s                 31      0.135760  3 H  s          
+     8      1.249369  1 O  py                 4     -0.948645  1 O  py         
+    23     -0.730951  2 C  py                34     -0.189335  4 H  s          
+    32      0.147224  3 H  s                 33     -0.136990  4 H  s          
+    26      0.127702  2 C  dxy               14     -0.113576  1 O  dyz        
+    31      0.106521  3 H  s                 19      0.088900  2 C  py         
 
- Vector   23  Occ=0.000000D+00  E= 1.076338D+00  Symmetry=e
-              MO Center=  2.9D-03,  2.1D-02, -8.4D-01, r^2= 1.4D+00
+ Vector   23  Occ=0.000000D+00  E= 1.076179D+00  Symmetry=e
+              MO Center=  1.7D-02, -1.4D-02, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.121733  1 O  py                 4     -0.850886  1 O  py         
-    23     -0.657620  2 C  py                 7     -0.555656  1 O  px         
-     3      0.421491  1 O  px                22      0.325756  2 C  px         
-    34     -0.196519  4 H  s                 33     -0.140480  4 H  s          
-    36      0.132427  5 H  s                 14     -0.101841  1 O  dyz        
+     7      1.249369  1 O  px                 3     -0.948645  1 O  px         
+    22     -0.730951  2 C  px                36     -0.194313  5 H  s          
+    35     -0.140591  5 H  s                 32      0.133626  3 H  s          
+    26      0.115907  2 C  dxy               12     -0.113576  1 O  dxz        
+    31      0.096682  3 H  s                 18      0.088900  2 C  px         
 
- Vector   24  Occ=0.000000D+00  E= 1.534890D+00  Symmetry=a1
-              MO Center=  3.6D-16,  3.1D-16, -1.7D-01, r^2= 2.1D+00
+ Vector   24  Occ=0.000000D+00  E= 1.535321D+00  Symmetry=a1
+              MO Center=  4.0D-16,  1.7D-16, -1.7D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.398055  1 O  s                 21     -4.109378  2 C  s          
-     9      1.731799  1 O  pz                 2     -1.496947  1 O  s          
-    24      0.983369  2 C  pz                17      0.815919  2 C  s          
-    15     -0.600590  1 O  dzz               32      0.371401  3 H  s          
-    34      0.371401  4 H  s                 36      0.371401  5 H  s          
+     6      4.395042  1 O  s                 21     -4.111877  2 C  s          
+     9      1.731991  1 O  pz                 2     -1.495954  1 O  s          
+    24      0.984387  2 C  pz                17      0.818594  2 C  s          
+    15     -0.600946  1 O  dzz               32      0.372538  3 H  s          
+    34      0.372538  4 H  s                 36      0.372538  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.599370D+00  Symmetry=e
-              MO Center=  4.1D-03, -9.4D-03,  5.5D-02, r^2= 1.0D+00
+ Vector   25  Occ=0.000000D+00  E= 1.599591D+00  Symmetry=e
+              MO Center=  1.0D-02,  1.1D-03,  5.5D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.984137  2 C  dxz               12     -0.789296  1 O  dxz        
-    26     -0.709186  2 C  dxy               11     -0.255792  1 O  dxy        
-    25      0.240981  2 C  dxx               28     -0.240981  2 C  dyy        
-    29      0.187735  2 C  dyz               18      0.171920  2 C  px         
-    22     -0.168393  2 C  px                36     -0.164111  5 H  s          
+    27      0.905748  2 C  dxz               12     -0.726503  1 O  dxz        
+    29     -0.431137  2 C  dyz               25      0.403208  2 C  dxx        
+    28     -0.403208  2 C  dyy               14      0.345816  1 O  dyz        
+    26     -0.286288  2 C  dxy               36     -0.179071  5 H  s          
+    18      0.157898  2 C  px                22     -0.154272  2 C  px         
 
- Vector   26  Occ=0.000000D+00  E= 1.599370D+00  Symmetry=e
-              MO Center= -4.1D-03,  9.4D-03,  5.5D-02, r^2= 1.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.599591D+00  Symmetry=e
+              MO Center= -1.0D-02, -1.1D-03,  5.5D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.984137  2 C  dyz               14     -0.789296  1 O  dyz        
-    26     -0.481961  2 C  dxy               25     -0.354593  2 C  dxx        
-    28      0.354593  2 C  dyy               27     -0.187735  2 C  dxz        
-    34     -0.181792  4 H  s                 11     -0.173836  1 O  dxy        
-    19      0.171920  2 C  py                23     -0.168393  2 C  py         
+    29      0.905748  2 C  dyz               26     -0.806415  2 C  dxy        
+    14     -0.726503  1 O  dyz               27      0.431137  2 C  dxz        
+    12     -0.345816  1 O  dxz               11     -0.289866  1 O  dxy        
+    32      0.171601  3 H  s                 19      0.157898  2 C  py         
+    23     -0.154272  2 C  py                25     -0.143144  2 C  dxx        
 
- Vector   27  Occ=0.000000D+00  E= 1.878703D+00  Symmetry=e
-              MO Center=  2.5D-04,  3.1D-03, -5.4D-01, r^2= 9.9D-01
+ Vector   27  Occ=0.000000D+00  E= 1.879577D+00  Symmetry=e
+              MO Center= -3.1D-03,  6.6D-04, -5.4D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.683305  1 O  dxx               13     -0.683305  1 O  dyy        
-    11      0.501915  1 O  dxy               14     -0.428278  1 O  dyz        
-    29      0.397108  2 C  dyz               23      0.340311  2 C  py         
-    33      0.330544  4 H  s                 25      0.267338  2 C  dxx        
-    28     -0.267338  2 C  dyy               35     -0.214888  5 H  s          
+    11      1.282415  1 O  dxy               26      0.498791  2 C  dxy        
+    14     -0.449985  1 O  dyz               29      0.417287  2 C  dyz        
+    23      0.359296  2 C  py                10      0.347793  1 O  dxx        
+    13     -0.347793  1 O  dyy               31     -0.293828  3 H  s          
+    33      0.284935  4 H  s                  8     -0.156710  1 O  py         
 
- Vector   28  Occ=0.000000D+00  E= 1.878703D+00  Symmetry=e
-              MO Center= -2.5D-04, -3.1D-03, -5.4D-01, r^2= 9.9D-01
+ Vector   28  Occ=0.000000D+00  E= 1.879577D+00  Symmetry=e
+              MO Center=  3.1D-03, -6.6D-04, -5.4D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.366609  1 O  dxy               26      0.534676  2 C  dxy        
-    12     -0.428278  1 O  dxz               27      0.397108  2 C  dxz        
-    22      0.340311  2 C  px                31     -0.314905  3 H  s          
-    35      0.257613  5 H  s                 10     -0.250958  1 O  dxx        
-    13      0.250958  1 O  dyy               14     -0.198193  1 O  dyz        
+    11     -0.695586  1 O  dxy               10      0.641208  1 O  dxx        
+    13     -0.641208  1 O  dyy               12      0.449985  1 O  dxz        
+    27     -0.417287  2 C  dxz               22     -0.359296  2 C  px         
+    35     -0.334149  5 H  s                 26     -0.270546  2 C  dxy        
+    25      0.249396  2 C  dxx               28     -0.249396  2 C  dyy        
 
- Vector   29  Occ=0.000000D+00  E= 2.184096D+00  Symmetry=e
-              MO Center= -4.6D-02, -5.9D-02,  4.6D-02, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 2.185239D+00  Symmetry=e
+              MO Center= -6.5D-02, -3.7D-02,  4.9D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.731298  2 C  dxx               28     -0.731298  2 C  dyy        
-    14     -0.534340  1 O  dyz               33      0.479938  4 H  s          
-    12      0.473019  1 O  dxz               35     -0.447348  5 H  s          
-    10     -0.443216  1 O  dxx               13      0.443216  1 O  dyy        
-    23      0.372171  2 C  py                22     -0.329460  2 C  px         
+    25      0.727079  2 C  dxx               28     -0.727079  2 C  dyy        
+    12      0.569614  1 O  dxz               35     -0.497789  5 H  s          
+    10     -0.437786  1 O  dxx               13      0.437786  1 O  dyy        
+    14     -0.434238  1 O  dyz               33      0.425873  4 H  s          
+    22     -0.397108  2 C  px                23      0.302731  2 C  py         
 
- Vector   30  Occ=0.000000D+00  E= 2.184096D+00  Symmetry=e
-              MO Center=  4.6D-02,  5.9D-02,  4.6D-02, r^2= 1.2D+00
+ Vector   30  Occ=0.000000D+00  E= 2.185239D+00  Symmetry=e
+              MO Center=  6.5D-02,  3.7D-02,  4.9D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.462596  2 C  dxy               11     -0.886432  1 O  dxy        
-    12     -0.534340  1 O  dxz               31     -0.535369  3 H  s          
-    14     -0.473019  1 O  dyz               22      0.372171  2 C  px         
-    23      0.329460  2 C  py                35      0.295908  5 H  s          
-    33      0.239461  4 H  s                  7     -0.217571  1 O  px         
+    26      1.454158  2 C  dxy               11     -0.875573  1 O  dxy        
+    14     -0.569614  1 O  dyz               31     -0.533277  3 H  s          
+    12     -0.434238  1 O  dxz               23      0.397108  2 C  py         
+    33      0.328919  4 H  s                 22      0.302731  2 C  px         
+     8     -0.231675  1 O  py                35      0.204358  5 H  s          
 
- Vector   31  Occ=0.000000D+00  E= 2.224680D+00  Symmetry=a1
-              MO Center=  6.1D-17, -6.3D-17,  2.9D-01, r^2= 9.4D-01
+ Vector   31  Occ=0.000000D+00  E= 2.224147D+00  Symmetry=a1
+              MO Center=  5.7D-17, -5.8D-17,  3.0D-01, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.921151  2 C  dzz               25     -0.562299  2 C  dxx        
-    28     -0.562299  2 C  dyy                5     -0.514862  1 O  pz         
-    24     -0.481723  2 C  pz                 2     -0.396141  1 O  s          
-     9      0.287574  1 O  pz                31      0.201956  3 H  s          
-    33      0.201956  4 H  s                 35      0.201956  5 H  s          
+    30      0.920303  2 C  dzz               25     -0.561266  2 C  dxx        
+    28     -0.561266  2 C  dyy                5     -0.513657  1 O  pz         
+    24     -0.480524  2 C  pz                 2     -0.395834  1 O  s          
+     9      0.288129  1 O  pz                31      0.202841  3 H  s          
+    33      0.202841  4 H  s                 35      0.202841  5 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.578748D+00  Symmetry=e
-              MO Center= -3.0D-03, -5.1D-03, -8.8D-02, r^2= 1.3D+00
+ Vector   32  Occ=0.000000D+00  E= 2.577993D+00  Symmetry=e
+              MO Center=  1.9D-03, -5.6D-03, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.290980  2 C  dyz               14      1.183482  1 O  dyz        
-    27     -1.008664  2 C  dxz               12     -0.924674  1 O  dxz        
-    33      0.314321  4 H  s                 35     -0.272713  5 H  s          
-     8      0.263507  1 O  py                34     -0.253872  4 H  s          
-    36      0.220265  5 H  s                  7     -0.205883  1 O  px         
+    29      1.593754  2 C  dyz               14      1.459893  1 O  dyz        
+    27     -0.374794  2 C  dxz               12     -0.343314  1 O  dxz        
+    33      0.342181  4 H  s                  8      0.324414  1 O  py         
+    34     -0.275306  4 H  s                 23     -0.235380  2 C  py         
+    26      0.209169  2 C  dxy               31     -0.180230  3 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.578748D+00  Symmetry=e
-              MO Center=  3.0D-03,  5.1D-03, -8.8D-02, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.577993D+00  Symmetry=e
+              MO Center= -1.9D-03,  5.6D-03, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.290980  2 C  dxz               12      1.183482  1 O  dxz        
-    29      1.008664  2 C  dyz               14      0.924674  1 O  dyz        
-    26      0.391859  2 C  dxy               31     -0.338924  3 H  s          
-    32      0.273743  3 H  s                  7      0.263507  1 O  px         
-     8      0.205883  1 O  py                35      0.205495  5 H  s          
+    27      1.593754  2 C  dxz               12      1.459893  1 O  dxz        
+    29      0.374794  2 C  dyz               14      0.343314  1 O  dyz        
+    26      0.337795  2 C  dxy                7      0.324414  1 O  px         
+    35      0.301614  5 H  s                 31     -0.291061  3 H  s          
+    36     -0.242668  5 H  s                 22     -0.235380  2 C  px         
 
- Vector   34  Occ=0.000000D+00  E= 2.907474D+00  Symmetry=a1
-              MO Center=  3.4D-18,  2.8D-17, -5.3D-01, r^2= 1.2D+00
+ Vector   34  Occ=0.000000D+00  E= 2.907324D+00  Symmetry=a1
+              MO Center=  3.1D-17, -3.0D-17, -5.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.578958  1 O  s                  9      1.556971  1 O  pz         
-    21     -1.561725  2 C  s                 15      1.295137  1 O  dzz        
-    20      1.037385  2 C  pz                30     -0.819592  2 C  dzz        
-     2     -0.776987  1 O  s                 24      0.774928  2 C  pz         
-    17     -0.726739  2 C  s                 10     -0.679682  1 O  dxx        
+     6      2.577417  1 O  s                 21     -1.563964  2 C  s          
+     9      1.555501  1 O  pz                15      1.292979  1 O  dzz        
+    20      1.034696  2 C  pz                30     -0.820085  2 C  dzz        
+     2     -0.777396  1 O  s                 24      0.775469  2 C  pz         
+    17     -0.722785  2 C  s                 10     -0.679522  1 O  dxx        
 
- Vector   35  Occ=0.000000D+00  E= 3.723886D+00  Symmetry=a1
-              MO Center=  3.2D-18,  1.8D-17, -8.2D-01, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 3.723531D+00  Symmetry=a1
+              MO Center= -2.6D-17,  3.2D-18, -8.2D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.524132  1 O  s                 10     -1.698110  1 O  dxx        
-    13     -1.698110  1 O  dyy               21     -1.530238  2 C  s          
-    15     -1.407806  1 O  dzz                9      0.951063  1 O  pz         
-    24      0.796221  2 C  pz                 1     -0.491836  1 O  s          
-    17      0.328469  2 C  s                  5     -0.203185  1 O  pz         
+     6      4.519243  1 O  s                 10     -1.697591  1 O  dxx        
+    13     -1.697591  1 O  dyy               21     -1.528003  2 C  s          
+    15     -1.406988  1 O  dzz                9      0.950129  1 O  pz         
+    24      0.795028  2 C  pz                 1     -0.491669  1 O  s          
+    17      0.331023  2 C  s                  5     -0.202975  1 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.239390D+00  Symmetry=a1
-              MO Center= -6.2D-16, -9.3D-16,  5.4D-01, r^2= 8.5D-01
+ Vector   36  Occ=0.000000D+00  E= 4.240489D+00  Symmetry=a1
+              MO Center= -2.9D-16, -3.9D-16,  5.4D-01, r^2= 8.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.885992  2 C  s                 30     -2.132046  2 C  dzz        
-    21      2.072958  2 C  s                 25     -1.804490  2 C  dxx        
-    28     -1.804490  2 C  dyy               15      0.527823  1 O  dzz        
-    16     -0.482832  2 C  s                 32     -0.483921  3 H  s          
-    34     -0.483921  4 H  s                 36     -0.483921  5 H  s          
+    17      2.886182  2 C  s                 30     -2.131227  2 C  dzz        
+    21      2.076202  2 C  s                 25     -1.804840  2 C  dxx        
+    28     -1.804840  2 C  dyy               15      0.528711  1 O  dzz        
+    16     -0.482778  2 C  s                 32     -0.484451  3 H  s          
+    34     -0.484451  4 H  s                 36     -0.484451  5 H  s          
 
 
  center of mass
  --------------
- x =  -0.00000000 y =  -0.00000000 z =  -0.24455951
+ x =   0.00000000 y =  -0.00000000 z =  -0.24365834
 
  moments of inertia (a.u.)
  ------------------
-          65.276819560546           0.000000000000           0.000000000000
-           0.000000000000          65.276819560546           0.000000000000
-           0.000000000000           0.000000000000          11.227317734361
+          65.323045616480           0.000000000000           0.000000000000
+           0.000000000000          65.323045616480           0.000000000000
+           0.000000000000           0.000000000000          11.226424331042
 
      Multipole analysis of the density
      ---------------------------------
@@ -3890,16 +3961,19 @@ task dft optimize
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -1.000000     -9.000000     -9.000000     17.000000
 
-     1   1 0 0     -0.000000      0.000000      0.000000     -0.000000
-     1   0 1 0     -0.000000     -0.000000     -0.000000     -0.000000
-     1   0 0 1      1.053370      0.985608      0.985608     -0.917847
+     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0     -0.000000      0.000000      0.000000     -0.000000
+     1   0 0 1      1.063017      0.984056      0.984056     -0.905096
 
-     2   2 0 0    -11.706796     -8.638435     -8.638435      5.570073
-     2   1 1 0      0.000000      0.000000      0.000000     -0.000000
-     2   1 0 1     -0.000000      0.000000      0.000000     -0.000000
-     2   0 2 0    -11.706796     -8.638435     -8.638435      5.570073
-     2   0 1 1     -0.000000     -0.000000     -0.000000     -0.000000
-     2   0 0 2    -14.442123    -25.388526    -25.388526     36.334928
+     2   2 0 0    -11.696902     -8.633266     -8.633266      5.569630
+     2   1 1 0     -0.000000     -0.000000     -0.000000     -0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0    -11.696902     -8.633266     -8.633266      5.569630
+     2   0 1 1     -0.000000      0.000000      0.000000     -0.000000
+     2   0 0 2    -14.439573    -25.393136    -25.393136     36.346698
+
+
+ Parallel integral file used       4 records with       0 large values
 
 
             General Information
@@ -3913,7 +3987,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -3955,7 +4029,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -3984,25 +4058,25 @@ task dft optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o       0.000000   0.000000  -1.562780    0.000000   0.000000  -0.000459
-   2 c       0.000000   0.000000   0.963480    0.000000   0.000000  -0.000841
-   3 h       1.362604   1.362604   1.934505    0.000142   0.000142   0.000433
-   4 h       0.498748  -1.861352   1.934505    0.000052  -0.000194   0.000433
-   5 h      -1.861352   0.498748   1.934505   -0.000194   0.000052   0.000433
+   1 o       0.000000   0.000000  -1.562581    0.000000   0.000000  -0.001312
+   2 c      -0.000000  -0.000000   0.965751    0.000000   0.000000   0.000689
+   3 h       1.362550   1.362550   1.933681    0.000074   0.000074   0.000208
+   4 h       0.498728  -1.861278   1.933681    0.000027  -0.000102   0.000208
+   5 h      -1.861278   0.498728   1.933681   -0.000102   0.000027   0.000208
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.04   |       0.25   |
+                 |  CPU   |       0.00   |       0.13   |
                  ----------------------------------------
-                 |  WALL  |       0.04   |       0.26   |
+                 |  WALL  |       0.00   |       0.13   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2    -115.19435796 -5.0D-04  0.00046  0.00028  0.01041  0.03474      5.5
-                                              ok                    
+@    2    -115.19216161 -4.8D-04  0.00131  0.00043  0.00988  0.03355      3.1
+                                                                    
 
 
 
@@ -4013,22 +4087,17 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.33684    0.00046
-    2 Stretch                  2     3                       1.14188    0.00037
-    3 Stretch                  2     4                       1.14188    0.00037
-    4 Stretch                  2     5                       1.14188    0.00037
-    5 Bend                     1     2     3               116.74361    0.00013
-    6 Bend                     1     2     4               116.74361    0.00013
-    7 Bend                     1     2     5               116.74361    0.00013
-    8 Bend                     3     2     4               101.31785   -0.00017
-    9 Bend                     3     2     5               101.31785   -0.00017
-   10 Bend                     4     2     5               101.31785   -0.00017
+    1 Stretch                  1     2                       1.33794    0.00131
+    2 Stretch                  2     3                       1.14111    0.00019
+    3 Stretch                  2     4                       1.14111    0.00019
+    4 Stretch                  2     5                       1.14111    0.00019
+    5 Bend                     1     2     3               116.67107    0.00006
+    6 Bend                     1     2     4               116.67107    0.00006
+    7 Bend                     1     2     5               116.67107    0.00006
+    8 Bend                     3     2     4               101.40696   -0.00008
+    9 Bend                     3     2     5               101.40696   -0.00008
+   10 Bend                     4     2     5               101.40696   -0.00008
 
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -4069,29 +4138,16 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.00000000    0.00000000   -1.56061564     1.720
-     2    0.00000000    0.00000000    0.96580106     2.000
-     3    1.36274868    1.36274868    1.93300953     1.300
-     4    0.49880064   -1.86154931    1.93300953     1.300
-     5   -1.86154931    0.49880064    1.93300953     1.300
+     1    0.00000000    0.00000000   -1.55976634     1.720
+     2    0.00000000    0.00000000    0.96553010     2.000
+     3    1.36268841    1.36268841    1.93281675     1.300
+     4    0.49877857   -1.86146698    1.93281675     1.300
+     5   -1.86146698    0.49877857    1.93281675     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -4102,9 +4158,22 @@ task dft optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       93
- molecular surface =     64.998 angstrom**2
- molecular volume  =     36.556 angstrom**3
+ molecular surface =     64.991 angstrom**2
+ molecular volume  =     36.552 angstrom**3
  G(cav/disp)       =      1.185 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -4122,7 +4191,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -4164,7 +4233,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -4195,46 +4264,58 @@ task dft optimize
     11 e          12 e          13 a1         14 e          15 e       
     16 a1         17 e          18 e          19 a1      
 
-   Time after variat. SCF:      5.5
-   Time prior to 1st pass:      5.5
+   Time after variat. SCF:      3.1
+   Time prior to 1st pass:      3.1
+
+ #quartets = 6.628D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3cona_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120111
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
 
  Grid_pts file          = ./h3cona_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     13        Max. recs in file   = 506625431
+ Max. records in memory =      7        Max. recs in file   =    640547
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      125.12           125121480
-          Stack Space remaining (MW):      208.70           208704204
+           Heap Space remaining (MW):       12.82            12821548
+          Stack Space remaining (MW):       13.11            13106860
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -115.1943613308 -1.49D+02  7.23D-05  4.45D-06     5.6
- d= 0,ls=0.0,diis     2   -115.1943590635  2.27D-06  3.91D-05  3.92D-06     5.8
- d= 0,ls=0.0,diis     3   -115.1943600720 -1.01D-06  1.43D-05  4.34D-07     5.9
- d= 0,ls=0.0,diis     4   -115.1943601920 -1.20D-07  4.71D-06  4.01D-08     6.0
+ d= 0,ls=0.0,diis     1   -115.1921621944 -1.49D+02  9.45D-05  6.57D-06     3.2
+ d= 0,ls=0.0,diis     2   -115.1921634913 -1.30D-06  2.36D-05  2.52D-07     3.3
+ d= 0,ls=0.0,diis     3   -115.1921635015 -1.03D-08  1.09D-05  2.12D-07     3.3
+ d= 0,ls=0.0,diis     4   -115.1921635224 -2.08D-08  2.86D-06  1.14D-08     3.4
 
 
-         Total DFT energy =     -115.194360192044
-      One electron energy =     -234.534034707940
-           Coulomb energy =       96.261427537567
-    Exchange-Corr. energy =      -15.404213432134
- Nuclear repulsion energy =       34.260712460568
+         Total DFT energy =     -115.192163522387
+      One electron energy =     -234.552440924203
+           Coulomb energy =       96.273888631132
+    Exchange-Corr. energy =      -15.404825483195
+ Nuclear repulsion energy =       34.270777686532
 
-             COSMO energy =        4.221747949894
+             COSMO energy =        4.220436567347
 
- Numeric. integr. density =       17.999998271664
+ Numeric. integr. density =       17.999998274186
 
-     Total iterative time =      0.5s
+     Total iterative time =      0.3s
 
 
                                    COSMO solvation results
                                    -----------------------
 
                  gas phase energy =         0.000000000000
-                 sol phase energy =      -115.194360192044
- (electrostatic) solvation energy =       115.194360192044 (72285.55 kcal/mol)
+                 sol phase energy =      -115.192163522387
+ (electrostatic) solvation energy =       115.192163522387 (72284.17 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -4249,368 +4330,368 @@ task dft optimize
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.898541D+01  Symmetry=a1
-              MO Center= -4.0D-20, -2.8D-20, -8.3D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.898526D+01  Symmetry=a1
+              MO Center=  3.1D-20, -7.3D-20, -8.3D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.992892  1 O  s                  2      0.026028  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.017902D+01  Symmetry=a1
-              MO Center=  6.6D-18, -1.0D-17,  5.1D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.017848D+01  Symmetry=a1
+              MO Center= -3.6D-18,  1.5D-18,  5.1D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.992980  2 C  s                 17      0.048301  2 C  s          
+    16      0.992980  2 C  s                 17      0.048304  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-8.610573D-01  Symmetry=a1
-              MO Center=  1.9D-16,  4.2D-16, -4.3D-01, r^2= 6.4D-01
+ Vector    3  Occ=2.000000D+00  E=-8.610867D-01  Symmetry=a1
+              MO Center=  3.0D-16, -1.8D-16, -4.3D-01, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.413580  1 O  s                  6      0.414334  1 O  s          
-    17      0.215261  2 C  s                  1     -0.192467  1 O  s          
-    20     -0.136896  2 C  pz                 5      0.128705  1 O  pz         
-    21      0.128985  2 C  s                 16     -0.112883  2 C  s          
-     9      0.037999  1 O  pz                31      0.037308  3 H  s          
+     2      0.413633  1 O  s                  6      0.414627  1 O  s          
+    17      0.215187  2 C  s                  1     -0.192532  1 O  s          
+    20     -0.137086  2 C  pz                 5      0.128751  1 O  pz         
+    21      0.128615  2 C  s                 16     -0.112830  2 C  s          
+     9      0.037943  1 O  pz                31      0.037230  3 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.813795D-01  Symmetry=a1
-              MO Center= -2.1D-17, -1.8D-17,  6.3D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-5.808846D-01  Symmetry=a1
+              MO Center=  1.9D-18, -8.8D-18,  6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.310317  2 C  s                 21      0.296686  2 C  s          
-     6     -0.281607  1 O  s                  2     -0.205630  1 O  s          
-    20      0.206582  2 C  pz                16     -0.154611  2 C  s          
-    31      0.147355  3 H  s                 33      0.147355  4 H  s          
-    35      0.147355  5 H  s                  1      0.096425  1 O  s          
+    17      0.310422  2 C  s                 21      0.296684  2 C  s          
+     6     -0.281323  1 O  s                 20      0.206476  2 C  pz         
+     2     -0.205424  1 O  s                 16     -0.154667  2 C  s          
+    31      0.147339  3 H  s                 33      0.147339  4 H  s          
+    35      0.147339  5 H  s                  1      0.096334  1 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-3.638389D-01  Symmetry=e
-              MO Center=  5.9D-02,  1.9D-01,  5.4D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-3.633697D-01  Symmetry=e
+              MO Center=  7.0D-02,  1.9D-01,  5.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.360691  2 C  px                32      0.232328  3 H  s          
-    31      0.228692  3 H  s                 19      0.216707  2 C  py         
-     3      0.171320  1 O  px                22      0.167696  2 C  px         
-    36     -0.166337  5 H  s                 35     -0.163734  5 H  s          
-     7      0.103710  1 O  px                 4      0.102931  1 O  py         
+    18      0.354314  2 C  px                32      0.233591  3 H  s          
+    31      0.230049  3 H  s                 19      0.226903  2 C  py         
+     3      0.168891  1 O  px                22      0.164608  2 C  px         
+    36     -0.161142  5 H  s                 35     -0.158698  5 H  s          
+     4      0.108158  1 O  py                23      0.105415  2 C  py         
 
- Vector    6  Occ=2.000000D+00  E=-3.638389D-01  Symmetry=e
-              MO Center= -5.9D-02, -1.9D-01,  5.4D-01, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-3.633697D-01  Symmetry=e
+              MO Center= -7.0D-02, -1.9D-01,  5.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.360691  2 C  py                34     -0.230169  4 H  s          
-    33     -0.226567  4 H  s                 18     -0.216707  2 C  px         
-    36      0.172234  5 H  s                  4      0.171320  1 O  py         
-    35      0.169539  5 H  s                 23      0.167696  2 C  py         
-     8      0.103710  1 O  py                 3     -0.102931  1 O  px         
+    19      0.354314  2 C  py                18     -0.226903  2 C  px         
+    34     -0.227899  4 H  s                 33     -0.224443  4 H  s          
+    36      0.176692  5 H  s                 35      0.174013  5 H  s          
+     4      0.168891  1 O  py                23      0.164608  2 C  py         
+     3     -0.108158  1 O  px                22     -0.105415  2 C  px         
 
- Vector    7  Occ=2.000000D+00  E=-3.086285D-01  Symmetry=a1
-              MO Center= -1.1D-15,  1.8D-15, -6.0D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-3.085552D-01  Symmetry=a1
+              MO Center= -6.8D-16,  1.2D-15, -6.0D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.483502  1 O  pz                 6     -0.449263  1 O  s          
-    20     -0.356009  2 C  pz                 9      0.297737  1 O  pz         
-    21      0.136979  2 C  s                  2     -0.128039  1 O  s          
-    24     -0.122049  2 C  pz                17      0.109973  2 C  s          
-    32     -0.084529  3 H  s                 34     -0.084529  4 H  s          
+     5      0.483663  1 O  pz                 6     -0.449236  1 O  s          
+    20     -0.355971  2 C  pz                 9      0.297879  1 O  pz         
+    21      0.136595  2 C  s                  2     -0.127751  1 O  s          
+    24     -0.121733  2 C  pz                17      0.109840  2 C  s          
+    32     -0.084552  3 H  s                 34     -0.084552  4 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-1.447158D-01  Symmetry=e
-              MO Center= -8.1D-03, -9.5D-02, -4.4D-01, r^2= 1.5D+00
+ Vector    8  Occ=2.000000D+00  E=-1.446301D-01  Symmetry=e
+              MO Center= -6.5D-02, -7.0D-02, -4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.516401  1 O  py                 8      0.436267  1 O  py         
-    34      0.350523  4 H  s                  3     -0.240135  1 O  px         
-    36     -0.228455  5 H  s                  7     -0.202872  1 O  px         
-    33      0.165783  4 H  s                 32     -0.122067  3 H  s          
-    35     -0.108050  5 H  s                 19     -0.082615  2 C  py         
+     4     -0.409543  1 O  py                 3      0.395289  1 O  px         
+     8     -0.346318  1 O  py                 7      0.334265  1 O  px         
+    34     -0.311044  4 H  s                 36      0.304747  5 H  s          
+    33     -0.147432  4 H  s                 35      0.144448  5 H  s          
+    19      0.066013  2 C  py                18     -0.063716  2 C  px         
 
- Vector    9  Occ=2.000000D+00  E=-1.447158D-01  Symmetry=e
-              MO Center=  8.1D-03,  9.5D-02, -4.4D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-1.446301D-01  Symmetry=e
+              MO Center=  6.5D-02,  7.0D-02, -4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.516401  1 O  px                 7      0.436267  1 O  px         
-    32     -0.334273  3 H  s                 36      0.272850  5 H  s          
-     4      0.240135  1 O  py                 8      0.202872  1 O  py         
-    31     -0.158098  3 H  s                 35      0.129047  5 H  s          
-    18     -0.082615  2 C  px                22      0.068729  2 C  px         
+     3      0.409543  1 O  px                 4      0.395289  1 O  py         
+    32     -0.355527  3 H  s                  7      0.346318  1 O  px         
+     8      0.334265  1 O  py                36      0.183217  5 H  s          
+    34      0.172311  4 H  s                 31     -0.168517  3 H  s          
+    35      0.086843  5 H  s                 33      0.081674  4 H  s          
 
- Vector   10  Occ=0.000000D+00  E= 1.306921D-01  Symmetry=a1
-              MO Center=  2.4D-16, -5.7D-16,  1.1D+00, r^2= 3.3D+00
+ Vector   10  Occ=0.000000D+00  E= 1.312799D-01  Symmetry=a1
+              MO Center=  9.1D-15,  3.5D-15,  1.1D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.206875  2 C  s                 32     -1.145758  3 H  s          
-    34     -1.145758  4 H  s                 36     -1.145758  5 H  s          
-    24      0.774994  2 C  pz                20      0.221838  2 C  pz         
-    17      0.159607  2 C  s                 16     -0.143180  2 C  s          
-     6      0.063850  1 O  s                  5     -0.057014  1 O  pz         
+    21      2.209056  2 C  s                 32     -1.145820  3 H  s          
+    34     -1.145820  4 H  s                 36     -1.145820  5 H  s          
+    24      0.772757  2 C  pz                20      0.221865  2 C  pz         
+    17      0.159476  2 C  s                 16     -0.143241  2 C  s          
+     6      0.061075  1 O  s                  9     -0.058246  1 O  pz         
 
- Vector   11  Occ=0.000000D+00  E= 2.056749D-01  Symmetry=e
-              MO Center=  4.1D-01, -5.0D-02,  8.7D-01, r^2= 2.8D+00
+ Vector   11  Occ=0.000000D+00  E= 2.062073D-01  Symmetry=e
+              MO Center=  9.0D-02,  4.0D-01,  8.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.462674  3 H  s                 34     -1.348585  4 H  s          
-    23     -1.179652  2 C  py                19     -0.452115  2 C  py         
-    22     -0.406666  2 C  px                 8      0.318686  1 O  py         
-     4      0.160558  1 O  py                18     -0.155859  2 C  px         
-    36     -0.114089  5 H  s                  7      0.109862  1 O  px         
+    32      1.563102  3 H  s                 36     -1.174072  5 H  s          
+    22     -1.093642  2 C  px                23     -0.601973  2 C  py         
+    18     -0.418846  2 C  px                34     -0.389030  4 H  s          
+     7      0.295539  1 O  px                19     -0.230545  2 C  py         
+     8      0.162673  1 O  py                 3      0.148558  1 O  px         
 
- Vector   12  Occ=0.000000D+00  E= 2.056749D-01  Symmetry=e
-              MO Center= -4.1D-01,  5.0D-02,  8.7D-01, r^2= 2.8D+00
+ Vector   12  Occ=0.000000D+00  E= 2.062073D-01  Symmetry=e
+              MO Center= -9.0D-02, -4.0D-01,  8.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.623081  5 H  s                 22      1.179652  2 C  px         
-    34     -0.910344  4 H  s                 32     -0.712737  3 H  s          
-    18      0.452115  2 C  px                23     -0.406666  2 C  py         
-     7     -0.318686  1 O  px                 3     -0.160558  1 O  px         
-    19     -0.155859  2 C  py                 8      0.109862  1 O  py         
+    34      1.580308  4 H  s                 36     -1.127064  5 H  s          
+    23      1.093642  2 C  py                22     -0.601973  2 C  px         
+    32     -0.453244  3 H  s                 19      0.418846  2 C  py         
+     8     -0.295539  1 O  py                18     -0.230545  2 C  px         
+     7      0.162673  1 O  px                 4     -0.148558  1 O  py         
 
- Vector   13  Occ=0.000000D+00  E= 2.534077D-01  Symmetry=a1
-              MO Center=  5.4D-17, -7.2D-17,  4.4D-01, r^2= 2.4D+00
+ Vector   13  Occ=0.000000D+00  E= 2.540071D-01  Symmetry=a1
+              MO Center= -4.2D-16,  7.9D-16,  4.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.753908  1 O  s                 24      1.726604  2 C  pz         
-    21     -1.406624  2 C  s                  9      0.943765  1 O  pz         
-     5      0.254285  1 O  pz                20      0.130253  2 C  pz         
-     1     -0.107329  1 O  s                  2      0.093507  1 O  s          
-    16      0.075836  2 C  s                 10     -0.061503  1 O  dxx        
+     6      1.755395  1 O  s                 24      1.728409  2 C  pz         
+    21     -1.405846  2 C  s                  9      0.943793  1 O  pz         
+     5      0.253601  1 O  pz                20      0.130332  2 C  pz         
+     1     -0.107366  1 O  s                  2      0.093804  1 O  s          
+    16      0.075622  2 C  s                 10     -0.061428  1 O  dxx        
 
- Vector   14  Occ=0.000000D+00  E= 6.200505D-01  Symmetry=e
-              MO Center= -1.3D-01,  1.7D-01,  4.4D-01, r^2= 2.0D+00
+ Vector   14  Occ=0.000000D+00  E= 6.206061D-01  Symmetry=e
+              MO Center=  2.0D-01,  8.0D-02,  4.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.708519  2 C  py                19     -0.778190  2 C  py         
-    33      0.440514  4 H  s                 34      0.415968  4 H  s          
-    31     -0.293566  3 H  s                 32     -0.277209  3 H  s          
-     8     -0.235666  1 O  py                 4     -0.209126  1 O  py         
-    35     -0.146947  5 H  s                 36     -0.138760  5 H  s          
+    22      1.427593  2 C  px                23     -0.947496  2 C  py         
+    18     -0.650227  2 C  px                19      0.431557  2 C  py         
+    35      0.424945  5 H  s                 36      0.401966  5 H  s          
+    33     -0.336125  4 H  s                 34     -0.317949  4 H  s          
+     7     -0.196880  1 O  px                 3     -0.174695  1 O  px         
 
- Vector   15  Occ=0.000000D+00  E= 6.200505D-01  Symmetry=e
-              MO Center=  1.3D-01, -1.7D-01,  4.4D-01, r^2= 2.0D+00
+ Vector   15  Occ=0.000000D+00  E= 6.206061D-01  Symmetry=e
+              MO Center= -2.0D-01, -8.0D-02,  4.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.708519  2 C  px                18     -0.778190  2 C  px         
-    35      0.423821  5 H  s                 36      0.400206  5 H  s          
-    31     -0.339171  3 H  s                 32     -0.320272  3 H  s          
-     7     -0.235666  1 O  px                 3     -0.209126  1 O  px         
-    23      0.123142  2 C  py                26     -0.122640  2 C  dxy        
+    23      1.427593  2 C  py                22      0.947496  2 C  px         
+    19     -0.650227  2 C  py                31     -0.439404  3 H  s          
+    18     -0.431557  2 C  px                32     -0.415643  3 H  s          
+    33      0.296623  4 H  s                 34      0.280583  4 H  s          
+     8     -0.196880  1 O  py                 4     -0.174695  1 O  py         
 
- Vector   16  Occ=0.000000D+00  E= 6.488256D-01  Symmetry=a1
-              MO Center= -5.1D-17,  7.1D-17,  1.3D-01, r^2= 1.4D+00
+ Vector   16  Occ=0.000000D+00  E= 6.497043D-01  Symmetry=a1
+              MO Center=  1.3D-16, -7.9D-17,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.147213  2 C  pz                20     -1.010016  2 C  pz         
-     6      0.586604  1 O  s                 17      0.452118  2 C  s          
-     5     -0.401516  1 O  pz                 2     -0.196873  1 O  s          
-    21     -0.159794  2 C  s                 32     -0.143749  3 H  s          
-    34     -0.143749  4 H  s                 36     -0.143749  5 H  s          
+    24      1.145852  2 C  pz                20     -1.010042  2 C  pz         
+     6      0.584475  1 O  s                 17      0.452357  2 C  s          
+     5     -0.401662  1 O  pz                 2     -0.196719  1 O  s          
+    21     -0.158215  2 C  s                 32     -0.143996  3 H  s          
+    34     -0.143996  4 H  s                 36     -0.143996  5 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 8.596738D-01  Symmetry=e
-              MO Center= -3.5D-01,  2.1D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   17  Occ=0.000000D+00  E= 8.601878D-01  Symmetry=e
+              MO Center=  4.1D-01, -3.8D-02,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.578858  5 H  s                 22      1.204243  2 C  px         
-    32     -0.977188  3 H  s                 35     -0.824106  5 H  s          
-    18     -0.760243  2 C  px                34     -0.601670  4 H  s          
-    31      0.510057  3 H  s                 33      0.314050  4 H  s          
-    27      0.231416  2 C  dxz                7     -0.164247  1 O  px         
+    32      1.442610  3 H  s                 34     -1.307362  4 H  s          
+    23     -1.140872  2 C  py                31     -0.753229  3 H  s          
+    19      0.720339  2 C  py                33      0.682612  4 H  s          
+    22     -0.412292  2 C  px                18      0.260318  2 C  px         
+    29     -0.219392  2 C  dyz               26     -0.198659  2 C  dxy        
 
- Vector   18  Occ=0.000000D+00  E= 8.596738D-01  Symmetry=e
-              MO Center=  3.5D-01, -2.1D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 8.601878D-01  Symmetry=e
+              MO Center= -4.1D-01,  3.8D-02,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.475734  4 H  s                 32     -1.258928  3 H  s          
-    23      1.204243  2 C  py                33     -0.770280  4 H  s          
-    19     -0.760243  2 C  py                31      0.657115  3 H  s          
-    29      0.231416  2 C  dyz               36     -0.216806  5 H  s          
-    26      0.173272  2 C  dxy                8     -0.164247  1 O  py         
+    36      1.587697  5 H  s                 22      1.140872  2 C  px         
+    34     -0.910977  4 H  s                 35     -0.828983  5 H  s          
+    18     -0.720339  2 C  px                32     -0.676720  3 H  s          
+    33      0.475648  4 H  s                 23     -0.412292  2 C  py         
+    31      0.353335  3 H  s                 19      0.260318  2 C  py         
 
- Vector   19  Occ=0.000000D+00  E= 9.019318D-01  Symmetry=a1
-              MO Center=  3.0D-16,  2.0D-15, -6.4D-01, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 9.019906D-01  Symmetry=a1
+              MO Center=  5.6D-16, -1.9D-16, -6.5D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.577723  1 O  s                  2     -0.862742  1 O  s          
-     9     -0.618375  1 O  pz                 5      0.520873  1 O  pz         
-    24      0.511920  2 C  pz                21      0.448472  2 C  s          
-    31     -0.389194  3 H  s                 33     -0.389194  4 H  s          
-    35     -0.389194  5 H  s                 15     -0.337156  1 O  dzz        
+     6      1.577588  1 O  s                  2     -0.863461  1 O  s          
+     9     -0.623809  1 O  pz                 5      0.524356  1 O  pz         
+    24      0.514589  2 C  pz                21      0.461938  2 C  s          
+    31     -0.384591  3 H  s                 33     -0.384591  4 H  s          
+    35     -0.384591  5 H  s                 15     -0.338007  1 O  dzz        
 
- Vector   20  Occ=0.000000D+00  E= 9.324369D-01  Symmetry=a1
-              MO Center= -3.5D-16, -3.5D-15,  6.3D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 9.329248D-01  Symmetry=a1
+              MO Center=  1.3D-15, -1.3D-15,  6.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.379857  2 C  s                 17     -1.036917  2 C  s          
-    32     -0.869520  3 H  s                 34     -0.869520  4 H  s          
-    36     -0.869520  5 H  s                  9     -0.630604  1 O  pz         
-    31      0.547754  3 H  s                 33      0.547754  4 H  s          
-    35      0.547754  5 H  s                 20     -0.484860  2 C  pz         
+    21      2.375761  2 C  s                 17     -1.036234  2 C  s          
+    32     -0.869180  3 H  s                 34     -0.869180  4 H  s          
+    36     -0.869180  5 H  s                  9     -0.626381  1 O  pz         
+    31      0.550804  3 H  s                 33      0.550804  4 H  s          
+    35      0.550804  5 H  s                 20     -0.484424  2 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 1.075434D+00  Symmetry=a1
-              MO Center=  2.5D-16,  3.8D-16,  4.1D-01, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.075900D+00  Symmetry=a1
+              MO Center=  3.0D-15, -2.0D-15,  4.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      3.514867  2 C  s                 17     -1.629561  2 C  s          
-    24      1.162040  2 C  pz                32     -0.885138  3 H  s          
-    34     -0.885138  4 H  s                 36     -0.885138  5 H  s          
-     9      0.672275  1 O  pz                 6      0.517600  1 O  s          
-     5     -0.428073  1 O  pz                31     -0.304186  3 H  s          
+    21      3.515779  2 C  s                 17     -1.629961  2 C  s          
+    24      1.163488  2 C  pz                32     -0.885536  3 H  s          
+    34     -0.885536  4 H  s                 36     -0.885536  5 H  s          
+     9      0.671736  1 O  pz                 6      0.520283  1 O  s          
+     5     -0.427162  1 O  pz                31     -0.304488  3 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.076374D+00  Symmetry=e
-              MO Center=  1.2D-02,  1.8D-02, -8.4D-01, r^2= 1.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.076157D+00  Symmetry=e
+              MO Center=  5.7D-03, -2.1D-02, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.974283  1 O  py                 7     -0.785323  1 O  px         
-     4     -0.739390  1 O  py                 3      0.595986  1 O  px         
-    23     -0.570303  2 C  py                22      0.459694  2 C  px         
-    34     -0.182367  4 H  s                 36      0.161074  5 H  s          
-    33     -0.131129  4 H  s                 35      0.115818  5 H  s          
+     7      1.210519  1 O  px                 3     -0.918524  1 O  px         
+    22     -0.709199  2 C  px                 8      0.318389  1 O  py         
+     4     -0.241589  1 O  py                23     -0.186533  2 C  py         
+    36     -0.173525  5 H  s                 32      0.172604  3 H  s          
+    26      0.148798  2 C  dxy               35     -0.124388  5 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 1.076374D+00  Symmetry=e
-              MO Center= -1.2D-02, -1.8D-02, -8.4D-01, r^2= 1.4D+00
+ Vector   23  Occ=0.000000D+00  E= 1.076157D+00  Symmetry=e
+              MO Center= -5.7D-03,  2.1D-02, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.974283  1 O  px                 8      0.785323  1 O  py         
-     3     -0.739390  1 O  px                 4     -0.595986  1 O  py         
-    22     -0.570303  2 C  px                23     -0.459694  2 C  py         
-    32      0.198286  3 H  s                 26      0.171647  2 C  dxy        
-    31      0.142575  3 H  s                 36     -0.117583  5 H  s          
+     8      1.210519  1 O  py                 4     -0.918524  1 O  py         
+    23     -0.709199  2 C  py                 7     -0.318389  1 O  px         
+     3      0.241589  1 O  px                34     -0.199838  4 H  s          
+    22      0.186533  2 C  px                33     -0.143250  4 H  s          
+    14     -0.109916  1 O  dyz               32      0.100716  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 1.535481D+00  Symmetry=a1
-              MO Center= -3.0D-16,  8.8D-17, -1.6D-01, r^2= 2.1D+00
+ Vector   24  Occ=0.000000D+00  E= 1.535876D+00  Symmetry=a1
+              MO Center=  1.5D-16, -8.3D-16, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.403634  1 O  s                 21     -4.116272  2 C  s          
-     9      1.733083  1 O  pz                 2     -1.497809  1 O  s          
-    24      0.987713  2 C  pz                17      0.817006  2 C  s          
-    15     -0.600985  1 O  dzz               32      0.372691  3 H  s          
-    34      0.372691  4 H  s                 36      0.372691  5 H  s          
+     6      4.406903  1 O  s                 21     -4.118962  2 C  s          
+     9      1.733840  1 O  pz                 2     -1.498156  1 O  s          
+    24      0.988971  2 C  pz                17      0.816397  2 C  s          
+    15     -0.600864  1 O  dzz               32      0.372697  3 H  s          
+    34      0.372697  4 H  s                 36      0.372697  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.599311D+00  Symmetry=e
-              MO Center= -6.9D-03, -7.5D-03,  5.6D-02, r^2= 1.0D+00
+ Vector   25  Occ=0.000000D+00  E= 1.599724D+00  Symmetry=e
+              MO Center=  6.8D-04,  1.0D-02,  5.6D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      0.855601  2 C  dxy               27     -0.724831  2 C  dxz        
-    29     -0.693384  2 C  dyz               12      0.580923  1 O  dxz        
-    14      0.555720  1 O  dyz               11      0.308081  1 O  dxy        
-    32     -0.182602  3 H  s                 18     -0.126652  2 C  px         
-    22      0.124450  2 C  px                19     -0.121158  2 C  py         
+    29      0.912808  2 C  dyz               14     -0.731960  1 O  dyz        
+    27     -0.414406  2 C  dxz               25     -0.400648  2 C  dxx        
+    28      0.400648  2 C  dyy               12      0.332303  1 O  dxz        
+    26     -0.300907  2 C  dxy               34     -0.180418  4 H  s          
+    19      0.159859  2 C  py                23     -0.157071  2 C  py         
 
- Vector   26  Occ=0.000000D+00  E= 1.599311D+00  Symmetry=e
-              MO Center=  6.9D-03,  7.5D-03,  5.6D-02, r^2= 1.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.599724D+00  Symmetry=e
+              MO Center= -6.8D-04, -1.0D-02,  5.6D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -0.724831  2 C  dyz               27      0.693384  2 C  dxz        
-    14      0.580923  1 O  dyz               12     -0.555720  1 O  dxz        
-    25      0.427801  2 C  dxx               28     -0.427801  2 C  dyy        
-    34      0.160163  4 H  s                 36     -0.156114  5 H  s          
-    10      0.154041  1 O  dxx               13     -0.154041  1 O  dyy        
+    27      0.912808  2 C  dxz               26     -0.801297  2 C  dxy        
+    12     -0.731960  1 O  dxz               29      0.414406  2 C  dyz        
+    14     -0.332303  1 O  dyz               11     -0.289393  1 O  dxy        
+    32      0.171209  3 H  s                 18      0.159859  2 C  px         
+    22     -0.157071  2 C  px                25      0.150453  2 C  dxx        
 
- Vector   27  Occ=0.000000D+00  E= 1.879285D+00  Symmetry=e
-              MO Center=  2.2D-03, -2.3D-03, -5.4D-01, r^2= 9.9D-01
+ Vector   27  Occ=0.000000D+00  E= 1.879233D+00  Symmetry=e
+              MO Center=  2.1D-03,  2.5D-03, -5.4D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.041212  1 O  dxy               10     -0.510353  1 O  dxx        
-    13      0.510353  1 O  dyy               12     -0.469526  1 O  dxz        
-    27      0.436182  2 C  dxz               26      0.405609  2 C  dxy        
-    22      0.375263  2 C  px                35      0.322618  5 H  s          
-    31     -0.239159  3 H  s                 25     -0.198810  2 C  dxx        
+    10      0.728461  1 O  dxx               13     -0.728461  1 O  dyy        
+    14     -0.346105  1 O  dyz               29      0.321585  2 C  dyz        
+    12      0.317625  1 O  dxz               33      0.296813  4 H  s          
+    27     -0.295123  2 C  dxz               25      0.283062  2 C  dxx        
+    28     -0.283062  2 C  dyy               35     -0.282463  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 1.879285D+00  Symmetry=e
-              MO Center= -2.2D-03,  2.3D-03, -5.4D-01, r^2= 9.9D-01
+ Vector   28  Occ=0.000000D+00  E= 1.879233D+00  Symmetry=e
+              MO Center= -2.1D-03, -2.5D-03, -5.4D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.020706  1 O  dxy               10      0.520606  1 O  dxx        
-    13     -0.520606  1 O  dyy               14     -0.469526  1 O  dyz        
-    29      0.436182  2 C  dyz               26      0.397621  2 C  dxy        
-    23      0.375263  2 C  py                33      0.324342  4 H  s          
-    31     -0.234448  3 H  s                 25      0.202804  2 C  dxx        
+    11      1.456921  1 O  dxy               26      0.566124  2 C  dxy        
+    12     -0.346105  1 O  dxz               31     -0.334445  3 H  s          
+    27      0.321585  2 C  dxz               14     -0.317625  1 O  dyz        
+    29      0.295123  2 C  dyz               22      0.276347  2 C  px         
+    23      0.253607  2 C  py                35      0.179651  5 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 2.185532D+00  Symmetry=e
-              MO Center= -5.0D-02, -5.5D-02,  4.9D-02, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 2.186106D+00  Symmetry=e
+              MO Center= -4.7D-02, -5.8D-02,  5.0D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.733533  2 C  dxx               28     -0.733533  2 C  dyy        
-    14     -0.518366  1 O  dyz               12      0.492372  1 O  dxz        
-    33      0.473071  4 H  s                 35     -0.459228  5 H  s          
-    10     -0.442254  1 O  dxx               13      0.442254  1 O  dyy        
-    23      0.362026  2 C  py                22     -0.343871  2 C  px         
+    25      0.732920  2 C  dxx               28     -0.732920  2 C  dyy        
+    14     -0.532907  1 O  dyz               33      0.480695  4 H  s          
+    12      0.476780  1 O  dxz               35     -0.450800  5 H  s          
+    10     -0.441418  1 O  dxx               13      0.441418  1 O  dyy        
+    23      0.372287  2 C  py                22     -0.333076  2 C  px         
 
- Vector   30  Occ=0.000000D+00  E= 2.185532D+00  Symmetry=e
-              MO Center=  5.0D-02,  5.5D-02,  4.9D-02, r^2= 1.2D+00
+ Vector   30  Occ=0.000000D+00  E= 2.186106D+00  Symmetry=e
+              MO Center=  4.7D-02,  5.8D-02,  5.0D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.467067  2 C  dxy               11     -0.884507  1 O  dxy        
-    31     -0.538263  3 H  s                 12     -0.518366  1 O  dxz        
-    14     -0.492372  1 O  dyz               22      0.362026  2 C  px         
-    23      0.343871  2 C  py                35      0.281120  5 H  s          
-    33      0.257143  4 H  s                  7     -0.211326  1 O  px         
+    26      1.465841  2 C  dxy               11     -0.882836  1 O  dxy        
+    31     -0.537799  3 H  s                 12     -0.532907  1 O  dxz        
+    14     -0.476780  1 O  dyz               22      0.372287  2 C  px         
+    23      0.333076  2 C  py                35      0.294790  5 H  s          
+    33      0.243009  4 H  s                  7     -0.217421  1 O  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.225328D+00  Symmetry=a1
-              MO Center=  4.1D-16, -5.8D-16,  3.0D-01, r^2= 9.4D-01
+ Vector   31  Occ=0.000000D+00  E= 2.226614D+00  Symmetry=a1
+              MO Center= -3.7D-17,  2.2D-17,  3.0D-01, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.921306  2 C  dzz               25     -0.562112  2 C  dxx        
-    28     -0.562112  2 C  dyy                5     -0.514905  1 O  pz         
-    24     -0.479464  2 C  pz                 2     -0.397503  1 O  s          
-     9      0.289036  1 O  pz                31      0.203136  3 H  s          
-    33      0.203136  4 H  s                 35      0.203136  5 H  s          
+    30      0.921782  2 C  dzz               25     -0.562514  2 C  dxx        
+    28     -0.562514  2 C  dyy                5     -0.515540  1 O  pz         
+    24     -0.479186  2 C  pz                 2     -0.398381  1 O  s          
+     9      0.289643  1 O  pz                31      0.203191  3 H  s          
+    33      0.203191  4 H  s                 35      0.203191  5 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.578488D+00  Symmetry=e
-              MO Center= -7.4D-04,  5.8D-03, -8.7D-02, r^2= 1.3D+00
+ Vector   32  Occ=0.000000D+00  E= 2.579347D+00  Symmetry=e
+              MO Center= -5.7D-03,  1.3D-03, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.549719  2 C  dxz               12      1.420926  1 O  dxz        
-    29      0.529927  2 C  dyz               14      0.485886  1 O  dyz        
-    26      0.355641  2 C  dxy                7      0.316137  1 O  px         
-    31     -0.306653  3 H  s                 35      0.283553  5 H  s          
-    32      0.247240  3 H  s                 22     -0.229569  2 C  px         
+    27      1.575067  2 C  dxz               12      1.443879  1 O  dxz        
+    29     -0.452186  2 C  dyz               14     -0.414523  1 O  dyz        
+    35      0.341497  5 H  s                  7      0.321468  1 O  px         
+    36     -0.275438  5 H  s                 22     -0.233453  2 C  px         
+    26      0.191878  2 C  dxy               33     -0.176005  4 H  s          
 
- Vector   33  Occ=0.000000D+00  E= 2.578488D+00  Symmetry=e
-              MO Center=  7.4D-04, -5.8D-03, -8.7D-02, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.579347D+00  Symmetry=e
+              MO Center=  5.7D-03, -1.3D-03, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.549719  2 C  dyz               14      1.420926  1 O  dyz        
-    27     -0.529927  2 C  dxz               12     -0.485886  1 O  dxz        
-    33      0.340756  4 H  s                  8      0.316137  1 O  py         
-    34     -0.274735  4 H  s                 23     -0.229569  2 C  py         
-    35     -0.190383  5 H  s                 25      0.177821  2 C  dxx        
+    29      1.575067  2 C  dyz               14      1.443879  1 O  dyz        
+    27      0.452186  2 C  dxz               12      0.414523  1 O  dxz        
+    26      0.346417  2 C  dxy                8      0.321468  1 O  py         
+    31     -0.298780  3 H  s                 33      0.292710  4 H  s          
+    32      0.240984  3 H  s                 34     -0.236088  4 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.907687D+00  Symmetry=a1
-              MO Center= -3.3D-17,  5.0D-17, -5.3D-01, r^2= 1.2D+00
+ Vector   34  Occ=0.000000D+00  E= 2.908341D+00  Symmetry=a1
+              MO Center= -2.2D-17, -1.4D-18, -5.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.579589  1 O  s                  9      1.557194  1 O  pz         
-    21     -1.564028  2 C  s                 15      1.295053  1 O  dzz        
-    20      1.037342  2 C  pz                30     -0.819825  2 C  dzz        
-     2     -0.777213  1 O  s                 24      0.775092  2 C  pz         
-    17     -0.725502  2 C  s                 10     -0.679710  1 O  dxx        
+     6      2.581370  1 O  s                  9      1.558355  1 O  pz         
+    21     -1.564013  2 C  s                 15      1.296130  1 O  dzz        
+    20      1.038903  2 C  pz                30     -0.819884  2 C  dzz        
+     2     -0.777171  1 O  s                 24      0.775148  2 C  pz         
+    17     -0.727177  2 C  s                 10     -0.679835  1 O  dxx        
 
- Vector   35  Occ=0.000000D+00  E= 3.724314D+00  Symmetry=a1
-              MO Center= -2.4D-19,  6.0D-18, -8.2D-01, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 3.724669D+00  Symmetry=a1
+              MO Center= -1.5D-17,  1.5D-17, -8.2D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.525934  1 O  s                 10     -1.698335  1 O  dxx        
-    13     -1.698335  1 O  dyy               21     -1.533064  2 C  s          
-    15     -1.407735  1 O  dzz                9      0.951928  1 O  pz         
-    24      0.796616  2 C  pz                 1     -0.491888  1 O  s          
-    17      0.329934  2 C  s                  5     -0.203295  1 O  pz         
+     6      4.529511  1 O  s                 10     -1.698712  1 O  dxx        
+    13     -1.698712  1 O  dyy               21     -1.535970  2 C  s          
+    15     -1.408296  1 O  dzz                9      0.952863  1 O  pz         
+    24      0.797491  2 C  pz                 1     -0.492018  1 O  s          
+    17      0.328353  2 C  s                  5     -0.203547  1 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.239892D+00  Symmetry=a1
-              MO Center=  3.3D-16, -6.2D-17,  5.4D-01, r^2= 8.6D-01
+ Vector   36  Occ=0.000000D+00  E= 4.240335D+00  Symmetry=a1
+              MO Center= -4.4D-16, -6.1D-16,  5.4D-01, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.885804  2 C  s                 30     -2.131558  2 C  dzz        
-    21      2.076739  2 C  s                 25     -1.804899  2 C  dxx        
-    28     -1.804899  2 C  dyy               15      0.528113  1 O  dzz        
-    16     -0.482871  2 C  s                 32     -0.484527  3 H  s          
-    34     -0.484527  4 H  s                 36     -0.484527  5 H  s          
+    17      2.885697  2 C  s                 30     -2.131815  2 C  dzz        
+    21      2.076342  2 C  s                 25     -1.804952  2 C  dxx        
+    28     -1.804952  2 C  dyy               15      0.527341  1 O  dzz        
+    16     -0.482933  2 C  s                 32     -0.484562  3 H  s          
+    34     -0.484562  4 H  s                 36     -0.484562  5 H  s          
 
 
  center of mass
  --------------
- x =  -0.00000000 y =  -0.00000000 z =  -0.24269117
+ x =   0.00000000 y =   0.00000000 z =  -0.24237683
 
  moments of inertia (a.u.)
  ------------------
-          65.234389931683           0.000000000000           0.000000000000
-           0.000000000000          65.234389931683           0.000000000000
-           0.000000000000           0.000000000000          11.229693852327
+          65.187700992440          -0.000000000000          -0.000000000000
+          -0.000000000000          65.187700992440          -0.000000000000
+          -0.000000000000          -0.000000000000          11.228700541573
 
      Multipole analysis of the density
      ---------------------------------
@@ -4619,25 +4700,23 @@ task dft optimize
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -1.000000     -9.000000     -9.000000     17.000000
 
-     1   1 0 0     -0.000000      0.000000      0.000000     -0.000000
-     1   0 1 0     -0.000000      0.000000      0.000000     -0.000000
-     1   0 0 1      1.054762      0.972926      0.972926     -0.891090
+     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0      0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1      1.057716      0.972108      0.972108     -0.886500
 
-     2   2 0 0    -11.701172     -8.636212     -8.636212      5.571252
-     2   1 1 0     -0.000000     -0.000000     -0.000000     -0.000000
-     2   1 0 1      0.000000      0.000000      0.000000     -0.000000
-     2   0 2 0    -11.701172     -8.636212     -8.636212      5.571252
-     2   0 1 1      0.000000      0.000000      0.000000     -0.000000
-     2   0 0 2    -14.436373    -25.363375    -25.363375     36.290377
+     2   2 0 0    -11.698305     -8.634532     -8.634532      5.570759
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0    -11.698305     -8.634532     -8.634532      5.570759
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2    -14.437215    -25.350508    -25.350508     36.263800
+
+
+ Parallel integral file used       4 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-4.8D-06 hess= 2.5D-06 energy=   -115.194360 mode=accept  
- new step= 1.00                   predicted energy=   -115.194360
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
-  no constraints, skipping    0.0000000000000000     
+     step= 1.00 grad=-4.3D-06 hess= 2.4D-06 energy=   -115.192164 mode=accept  
+ new step= 1.00                   predicted energy=   -115.192164
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -4654,11 +4733,11 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000    -0.00000000     0.00000000    -0.82584229
-    2 c                    6.0000     0.00000000     0.00000000     0.51107995
-    3 h                    1.0000     0.72113560     0.72113560     1.02290467
-    4 h                    1.0000     0.26395395    -0.98508954     1.02290467
-    5 h                    1.0000    -0.98508954     0.26395395     1.02290467
+    1 o                    8.0000     0.00000000     0.00000000    -0.82539286
+    2 c                    6.0000     0.00000000     0.00000000     0.51093656
+    3 h                    1.0000     0.72110370     0.72110370     1.02280265
+    4 h                    1.0000     0.26394227    -0.98504598     1.02280265
+    5 h                    1.0000    -0.98504598     0.26394227     1.02280265
 
       Atomic Mass 
       ----------- 
@@ -4668,13 +4747,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      34.2607124606
+ Effective nuclear repulsion energy (a.u.)      34.2707776865
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0000000000    -0.0000000000    -0.8910902073
+     0.0000000000     0.0000000000    -0.8864998760
 
       Symmetry information
       --------------------
@@ -4725,29 +4804,16 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1   -0.00000000    0.00000000   -1.56061564     1.720
-     2    0.00000000    0.00000000    0.96580106     2.000
-     3    1.36274868    1.36274868    1.93300953     1.300
-     4    0.49880064   -1.86154931    1.93300953     1.300
-     5   -1.86154931    0.49880064    1.93300953     1.300
+     1    0.00000000    0.00000000   -1.55976634     1.720
+     2    0.00000000    0.00000000    0.96553010     2.000
+     3    1.36268841    1.36268841    1.93281675     1.300
+     4    0.49877857   -1.86146698    1.93281675     1.300
+     5   -1.86146698    0.49877857    1.93281675     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -4758,16 +4824,29 @@ task dft optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       93
- molecular surface =     64.998 angstrom**2
- molecular volume  =     36.556 angstrom**3
+ molecular surface =     64.991 angstrom**2
+ molecular volume  =     36.552 angstrom**3
  G(cav/disp)       =      1.185 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
 
   The DFT is already converged 
 
-         Total DFT energy =   -115.194360192044
+         Total DFT energy =   -115.192163522387
 
 
             General Information
@@ -4781,7 +4860,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -4823,7 +4902,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -4852,24 +4931,24 @@ task dft optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o      -0.000000   0.000000  -1.560616    0.000000  -0.000000  -0.000079
-   2 c       0.000000   0.000000   0.965801    0.000000   0.000000  -0.000002
-   3 h       1.362749   1.362749   1.933010    0.000026   0.000026   0.000027
-   4 h       0.498801  -1.861549   1.933010    0.000009  -0.000035   0.000027
-   5 h      -1.861549   0.498801   1.933010   -0.000035   0.000009   0.000027
+   1 o       0.000000   0.000000  -1.559766   -0.000000   0.000000   0.000020
+   2 c       0.000000   0.000000   0.965530    0.000000   0.000000  -0.000085
+   3 h       1.362688   1.362688   1.932817    0.000019   0.000019   0.000022
+   4 h       0.498779  -1.861467   1.932817    0.000007  -0.000025   0.000022
+   5 h      -1.861467   0.498779   1.932817   -0.000025   0.000007   0.000022
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.04   |       0.26   |
+                 |  CPU   |       0.00   |       0.14   |
                  ----------------------------------------
-                 |  WALL  |       0.04   |       0.26   |
+                 |  WALL  |       0.00   |       0.14   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3    -115.19436019 -2.2D-06  0.00008  0.00003  0.00106  0.00232      6.4
+@    3    -115.19216352 -1.9D-06  0.00003  0.00002  0.00083  0.00281      3.6
                                      ok       ok       ok           
 
 
@@ -4881,16 +4960,16 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.33692    0.00008
-    2 Stretch                  2     3                       1.14107    0.00004
-    3 Stretch                  2     4                       1.14107    0.00004
-    4 Stretch                  2     5                       1.14107    0.00004
-    5 Bend                     1     2     3               116.65060    0.00000
-    6 Bend                     1     2     4               116.65060    0.00000
-    7 Bend                     1     2     5               116.65060    0.00000
-    8 Bend                     3     2     4               101.43209   -0.00000
-    9 Bend                     3     2     5               101.43209   -0.00000
-   10 Bend                     4     2     5               101.43209   -0.00000
+    1 Stretch                  1     2                       1.33633   -0.00002
+    2 Stretch                  2     3                       1.14105    0.00003
+    3 Stretch                  2     4                       1.14105    0.00003
+    4 Stretch                  2     5                       1.14105    0.00003
+    5 Bend                     1     2     3               116.65347    0.00000
+    6 Bend                     1     2     4               116.65347    0.00000
+    7 Bend                     1     2     5               116.65347    0.00000
+    8 Bend                     3     2     4               101.42856   -0.00000
+    9 Bend                     3     2     5               101.42856   -0.00000
+   10 Bend                     4     2     5               101.42856   -0.00000
 
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -4932,29 +5011,16 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.56042039     1.720
-     2   -0.00000000   -0.00000000    0.96586234     2.000
-     3    1.36268495    1.36268495    1.93292402     1.300
-     4    0.49877731   -1.86146226    1.93292402     1.300
-     5   -1.86146226    0.49877731    1.93292402     1.300
+     1   -0.00000000    0.00000000   -1.55974231     1.720
+     2   -0.00000000   -0.00000000    0.96567644     2.000
+     3    1.36264459    1.36264459    1.93275996     1.300
+     4    0.49876254   -1.86140713    1.93275996     1.300
+     5   -1.86140713    0.49876254    1.93275996     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -4965,9 +5031,22 @@ task dft optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       93
- molecular surface =     64.995 angstrom**2
- molecular volume  =     36.555 angstrom**3
+ molecular surface =     64.989 angstrom**2
+ molecular volume  =     36.552 angstrom**3
  G(cav/disp)       =      1.185 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -4985,7 +5064,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -5027,7 +5106,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -5058,44 +5137,56 @@ task dft optimize
     11 e          12 e          13 a1         14 e          15 e       
     16 a1         17 e          18 e          19 a1      
 
-   Time after variat. SCF:      6.5
-   Time prior to 1st pass:      6.5
+   Time after variat. SCF:      3.7
+   Time prior to 1st pass:      3.7
+
+ #quartets = 6.628D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3cona_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120111
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
 
  Grid_pts file          = ./h3cona_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     13        Max. recs in file   = 506625431
+ Max. records in memory =      7        Max. recs in file   =    640547
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      125.12           125121480
-          Stack Space remaining (MW):      208.70           208704204
+           Heap Space remaining (MW):       12.82            12821548
+          Stack Space remaining (MW):       13.11            13106860
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -115.1943600403 -1.49D+02  4.74D-06  2.35D-08     6.6
- d= 0,ls=0.0,diis     2   -115.1943599218  1.19D-07  2.61D-06  1.44D-08     6.7
+ d= 0,ls=0.0,diis     1   -115.1921636254 -1.49D+02  7.09D-06  3.19D-08     3.8
+ d= 0,ls=0.0,diis     2   -115.1921636317 -6.30D-09  2.46D-06  9.46D-09     3.9
 
 
-         Total DFT energy =     -115.194359921771
-      One electron energy =     -234.538952937707
-           Coulomb energy =       96.264443482459
-    Exchange-Corr. energy =      -15.404418184837
- Nuclear repulsion energy =       34.262765118270
+         Total DFT energy =     -115.192163631728
+      One electron energy =     -234.552151681830
+           Coulomb energy =       96.273759837634
+    Exchange-Corr. energy =      -15.404846320078
+ Nuclear repulsion energy =       34.270605103316
 
-             COSMO energy =        4.221802600042
+             COSMO energy =        4.220469429231
 
- Numeric. integr. density =       17.999998271178
+ Numeric. integr. density =       17.999998274241
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.2s
 
 
                                    COSMO solvation results
                                    -----------------------
 
                  gas phase energy =         0.000000000000
-                 sol phase energy =      -115.194359921771
- (electrostatic) solvation energy =       115.194359921771 (72285.55 kcal/mol)
+                 sol phase energy =      -115.192163631728
+ (electrostatic) solvation energy =       115.192163631728 (72284.17 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -5110,368 +5201,368 @@ task dft optimize
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.898539D+01  Symmetry=a1
-              MO Center= -2.3D-23, -2.4D-23, -8.3D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.898526D+01  Symmetry=a1
+              MO Center= -2.6D-20,  3.0D-20, -8.3D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.992892  1 O  s                  2      0.026028  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.017897D+01  Symmetry=a1
-              MO Center=  4.5D-18,  5.9D-18,  5.1D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.017842D+01  Symmetry=a1
+              MO Center=  8.0D-22,  3.2D-21,  5.1D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.992980  2 C  s                 17      0.048302  2 C  s          
+    16      0.992980  2 C  s                 17      0.048305  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-8.610761D-01  Symmetry=a1
-              MO Center= -1.6D-17,  2.3D-17, -4.3D-01, r^2= 6.4D-01
+ Vector    3  Occ=2.000000D+00  E=-8.610466D-01  Symmetry=a1
+              MO Center= -4.1D-17,  3.2D-16, -4.3D-01, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.413570  1 O  s                  6      0.414308  1 O  s          
-    17      0.215277  2 C  s                  1     -0.192463  1 O  s          
-    20     -0.136908  2 C  pz                 5      0.128717  1 O  pz         
-    21      0.128981  2 C  s                 16     -0.112892  2 C  s          
-     9      0.037997  1 O  pz                31      0.037315  3 H  s          
+     2      0.413631  1 O  s                  6      0.414652  1 O  s          
+    17      0.215180  2 C  s                  1     -0.192533  1 O  s          
+    20     -0.137055  2 C  pz                 5      0.128733  1 O  pz         
+    21      0.128611  2 C  s                 16     -0.112828  2 C  s          
+     9      0.037944  1 O  pz                31      0.037241  3 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.813813D-01  Symmetry=a1
-              MO Center= -9.7D-18, -1.0D-17,  6.3D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-5.808942D-01  Symmetry=a1
+              MO Center= -3.3D-16,  2.2D-16,  6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.310305  2 C  s                 21      0.296641  2 C  s          
-     6     -0.281603  1 O  s                  2     -0.205640  1 O  s          
-    20      0.206603  2 C  pz                16     -0.154606  2 C  s          
-    31      0.147363  3 H  s                 33      0.147363  4 H  s          
-    35      0.147363  5 H  s                  1      0.096429  1 O  s          
+    17      0.310424  2 C  s                 21      0.296656  2 C  s          
+     6     -0.281342  1 O  s                  2     -0.205442  1 O  s          
+    20      0.206462  2 C  pz                16     -0.154669  2 C  s          
+    31      0.147344  3 H  s                 33      0.147344  4 H  s          
+    35      0.147344  5 H  s                  1      0.096342  1 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-3.638532D-01  Symmetry=e
-              MO Center=  1.9D-01, -6.5D-02,  5.4D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-3.633735D-01  Symmetry=e
+              MO Center= -7.1D-02, -1.9D-01,  5.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.409857  2 C  py                34     -0.211227  4 H  s          
-    33     -0.207936  4 H  s                 32      0.203244  3 H  s          
-    31      0.200077  3 H  s                  4      0.194680  1 O  py         
-    23      0.190539  2 C  py                 8      0.117847  1 O  py         
-    18      0.095295  2 C  px                 3      0.045265  1 O  px         
+    19      0.353874  2 C  py                18     -0.227600  2 C  px         
+    34     -0.227767  4 H  s                 33     -0.224324  4 H  s          
+    36      0.177016  5 H  s                 35      0.174340  5 H  s          
+     4      0.168641  1 O  py                23      0.164391  2 C  py         
+     3     -0.108464  1 O  px                22     -0.105731  2 C  px         
 
- Vector    6  Occ=2.000000D+00  E=-3.638532D-01  Symmetry=e
-              MO Center= -1.9D-01,  6.5D-02,  5.4D-01, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-3.633735D-01  Symmetry=e
+              MO Center=  7.1D-02,  1.9D-01,  5.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.409857  2 C  px                36     -0.239295  5 H  s          
-    35     -0.235566  5 H  s                  3      0.194680  1 O  px         
-    22      0.190539  2 C  px                32      0.126561  3 H  s          
-    31      0.124589  3 H  s                  7      0.117847  1 O  px         
-    34      0.112734  4 H  s                 33      0.110977  4 H  s          
+    18      0.353874  2 C  px                32      0.233702  3 H  s          
+    31      0.230169  3 H  s                 19      0.227600  2 C  py         
+     3      0.168641  1 O  px                22      0.164391  2 C  px         
+    36     -0.160803  5 H  s                 35     -0.158372  5 H  s          
+     4      0.108464  1 O  py                23      0.105731  2 C  py         
 
- Vector    7  Occ=2.000000D+00  E=-3.086249D-01  Symmetry=a1
-              MO Center=  4.0D-15, -9.4D-16, -6.0D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-3.085299D-01  Symmetry=a1
+              MO Center=  6.1D-19, -2.5D-18, -6.0D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.483514  1 O  pz                 6     -0.449279  1 O  s          
-    20     -0.356003  2 C  pz                 9      0.297745  1 O  pz         
-    21      0.136973  2 C  s                  2     -0.128042  1 O  s          
-    24     -0.122033  2 C  pz                17      0.109969  2 C  s          
-    32     -0.084528  3 H  s                 34     -0.084528  4 H  s          
+     5      0.483662  1 O  pz                 6     -0.449222  1 O  s          
+    20     -0.355978  2 C  pz                 9      0.297883  1 O  pz         
+    21      0.136615  2 C  s                  2     -0.127730  1 O  s          
+    24     -0.121770  2 C  pz                17      0.109824  2 C  s          
+    32     -0.084550  3 H  s                 34     -0.084550  4 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-1.447045D-01  Symmetry=e
-              MO Center= -9.5D-02,  8.6D-03, -4.4D-01, r^2= 1.5D+00
+ Vector    8  Occ=2.000000D+00  E=-1.446176D-01  Symmetry=e
+              MO Center=  4.4D-02,  8.5D-02, -4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.535458  1 O  px                 7      0.452372  1 O  px         
-    36      0.354579  5 H  s                 34     -0.203678  4 H  s          
-     4     -0.193955  1 O  py                35      0.167700  5 H  s          
-     8     -0.163860  1 O  py                32     -0.150902  3 H  s          
-    33     -0.096330  4 H  s                 18     -0.085677  2 C  px         
+     3      0.459473  1 O  px                 7      0.388545  1 O  px         
+    32     -0.351327  3 H  s                  4      0.335989  1 O  py         
+     8      0.284123  1 O  py                36      0.222896  5 H  s          
+    31     -0.166524  3 H  s                 34      0.128432  4 H  s          
+    35      0.105649  5 H  s                 18     -0.074060  2 C  px         
 
- Vector    9  Occ=2.000000D+00  E=-1.447045D-01  Symmetry=e
-              MO Center=  9.5D-02, -8.6D-03, -4.4D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-1.446176D-01  Symmetry=e
+              MO Center= -4.4D-02, -8.5D-02, -4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.535458  1 O  py                 8      0.452372  1 O  py         
-    32     -0.322310  3 H  s                 34      0.291839  4 H  s          
-     3      0.193955  1 O  px                 7      0.163860  1 O  px         
-    31     -0.152438  3 H  s                 33      0.138027  4 H  s          
-    19     -0.085677  2 C  py                23      0.071266  2 C  py         
+     4      0.459473  1 O  py                 8      0.388545  1 O  py         
+     3     -0.335989  1 O  px                34      0.331528  4 H  s          
+     7     -0.284123  1 O  px                36     -0.276989  5 H  s          
+    33      0.157139  4 H  s                 35     -0.131289  5 H  s          
+    19     -0.074060  2 C  py                23      0.060408  2 C  py         
 
- Vector   10  Occ=0.000000D+00  E= 1.307133D-01  Symmetry=a1
-              MO Center= -4.8D-15, -4.7D-15,  1.1D+00, r^2= 3.3D+00
+ Vector   10  Occ=0.000000D+00  E= 1.313005D-01  Symmetry=a1
+              MO Center= -9.9D-15, -7.8D-15,  1.1D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.207154  2 C  s                 32     -1.145880  3 H  s          
-    34     -1.145880  4 H  s                 36     -1.145880  5 H  s          
-    24      0.775085  2 C  pz                20      0.221839  2 C  pz         
-    17      0.159571  2 C  s                 16     -0.143172  2 C  s          
-     6      0.063901  1 O  s                  5     -0.056980  1 O  pz         
+    21      2.209346  2 C  s                 32     -1.145931  3 H  s          
+    34     -1.145931  4 H  s                 36     -1.145931  5 H  s          
+    24      0.772763  2 C  pz                20      0.221844  2 C  pz         
+    17      0.159454  2 C  s                 16     -0.143237  2 C  s          
+     6      0.061070  1 O  s                  9     -0.058217  1 O  pz         
 
- Vector   11  Occ=0.000000D+00  E= 2.057029D-01  Symmetry=e
-              MO Center= -3.8D-01, -1.5D-01,  8.7D-01, r^2= 2.8D+00
+ Vector   11  Occ=0.000000D+00  E= 2.062253D-01  Symmetry=e
+              MO Center= -4.1D-01,  4.6D-02,  8.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.546140  5 H  s                 34     -1.212736  4 H  s          
-    22      1.044522  2 C  px                23     -0.682940  2 C  py         
-    18      0.400242  2 C  px                32     -0.333404  3 H  s          
-     7     -0.282163  1 O  px                19     -0.261690  2 C  py         
-     8      0.184487  1 O  py                 3     -0.142131  1 O  px         
+    36      1.623162  5 H  s                 22      1.178353  2 C  px         
+    34     -0.917323  4 H  s                 32     -0.705839  3 H  s          
+    18      0.451192  2 C  px                23     -0.412697  2 C  py         
+     7     -0.318342  1 O  px                 3     -0.160002  1 O  px         
+    19     -0.158022  2 C  py                 8      0.111494  1 O  py         
 
- Vector   12  Occ=0.000000D+00  E= 2.057029D-01  Symmetry=e
-              MO Center=  3.8D-01,  1.5D-01,  8.7D-01, r^2= 2.8D+00
+ Vector   12  Occ=0.000000D+00  E= 2.062253D-01  Symmetry=e
+              MO Center=  4.1D-01, -4.6D-02,  8.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.592837  3 H  s                 34     -1.085155  4 H  s          
-    23     -1.044522  2 C  py                22     -0.682940  2 C  px         
-    36     -0.507683  5 H  s                 19     -0.400242  2 C  py         
-     8      0.282163  1 O  py                18     -0.261690  2 C  px         
-     7      0.184487  1 O  px                 4      0.142131  1 O  py         
+    32      1.466750  3 H  s                 34     -1.344650  4 H  s          
+    23     -1.178353  2 C  py                19     -0.451192  2 C  py         
+    22     -0.412697  2 C  px                 8      0.318342  1 O  py         
+     4      0.160002  1 O  py                18     -0.158022  2 C  px         
+    36     -0.122100  5 H  s                  7      0.111494  1 O  px         
 
- Vector   13  Occ=0.000000D+00  E= 2.534274D-01  Symmetry=a1
-              MO Center=  6.3D-16, -2.5D-16,  4.4D-01, r^2= 2.4D+00
+ Vector   13  Occ=0.000000D+00  E= 2.540031D-01  Symmetry=a1
+              MO Center=  9.5D-16,  2.1D-16,  4.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.754201  1 O  s                 24      1.726702  2 C  pz         
-    21     -1.407083  2 C  s                  9      0.943789  1 O  pz         
-     5      0.254222  1 O  pz                20      0.130174  2 C  pz         
-     1     -0.107331  1 O  s                  2      0.093475  1 O  s          
-    16      0.075834  2 C  s                 10     -0.061516  1 O  dxx        
+     6      1.755111  1 O  s                 24      1.728179  2 C  pz         
+    21     -1.405813  2 C  s                  9      0.943764  1 O  pz         
+     5      0.253649  1 O  pz                20      0.130368  2 C  pz         
+     1     -0.107360  1 O  s                  2      0.093814  1 O  s          
+    16      0.075637  2 C  s                 10     -0.061417  1 O  dxx        
 
- Vector   14  Occ=0.000000D+00  E= 6.200382D-01  Symmetry=e
-              MO Center= -1.9D-01, -8.4D-02,  4.4D-01, r^2= 2.0D+00
+ Vector   14  Occ=0.000000D+00  E= 6.205960D-01  Symmetry=e
+              MO Center=  8.1D-02,  2.0D-01,  4.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.417914  2 C  py                22      0.961377  2 C  px         
-    19     -0.645723  2 C  py                31     -0.440548  3 H  s          
-    18     -0.437815  2 C  px                32     -0.416130  3 H  s          
-    33      0.293481  4 H  s                 34      0.277214  4 H  s          
-     8     -0.195618  1 O  py                 4     -0.173523  1 O  py         
+    23      1.424523  2 C  py                22     -0.952158  2 C  px         
+    19     -0.648755  2 C  py                18      0.433630  2 C  px         
+    33      0.424522  4 H  s                 34      0.401548  4 H  s          
+    35     -0.337125  5 H  s                 36     -0.318880  5 H  s          
+     8     -0.196461  1 O  py                 4     -0.174309  1 O  py         
 
- Vector   15  Occ=0.000000D+00  E= 6.200382D-01  Symmetry=e
-              MO Center=  1.9D-01,  8.4D-02,  4.4D-01, r^2= 2.0D+00
+ Vector   15  Occ=0.000000D+00  E= 6.205960D-01  Symmetry=e
+              MO Center= -8.1D-02, -2.0D-01,  4.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.417914  2 C  px                23     -0.961377  2 C  py         
-    18     -0.645723  2 C  px                19      0.437815  2 C  py         
-    35      0.423792  5 H  s                 36      0.400302  5 H  s          
-    33     -0.339260  4 H  s                 34     -0.320456  4 H  s          
-     7     -0.195618  1 O  px                 3     -0.173523  1 O  px         
+    22      1.424523  2 C  px                23      0.952158  2 C  py         
+    18     -0.648755  2 C  px                31     -0.439737  3 H  s          
+    19     -0.433630  2 C  py                32     -0.415939  3 H  s          
+    35      0.295557  5 H  s                 36      0.279562  5 H  s          
+     7     -0.196461  1 O  px                 3     -0.174309  1 O  px         
 
- Vector   16  Occ=0.000000D+00  E= 6.488953D-01  Symmetry=a1
-              MO Center=  2.2D-16,  2.2D-16,  1.3D-01, r^2= 1.4D+00
+ Vector   16  Occ=0.000000D+00  E= 6.496721D-01  Symmetry=a1
+              MO Center= -3.1D-17, -1.3D-17,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.147009  2 C  pz                20     -1.010045  2 C  pz         
-     6      0.586380  1 O  s                 17      0.452078  2 C  s          
-     5     -0.401514  1 O  pz                 2     -0.196917  1 O  s          
-    21     -0.159440  2 C  s                 32     -0.143792  3 H  s          
-    34     -0.143792  4 H  s                 36     -0.143792  5 H  s          
+    24      1.145966  2 C  pz                20     -1.010034  2 C  pz         
+     6      0.584595  1 O  s                 17      0.452297  2 C  s          
+     5     -0.401651  1 O  pz                 2     -0.196698  1 O  s          
+    21     -0.158264  2 C  s                 32     -0.143978  3 H  s          
+    34     -0.143978  4 H  s                 36     -0.143978  5 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 8.597269D-01  Symmetry=e
-              MO Center= -1.9D-01,  3.6D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   17  Occ=0.000000D+00  E= 8.602455D-01  Symmetry=e
+              MO Center= -3.5D-01, -2.1D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.457177  5 H  s                 32     -1.287503  3 H  s          
-    22      1.199226  2 C  px                18     -0.757123  2 C  px         
-    35     -0.760574  5 H  s                 31      0.672012  3 H  s          
-    27      0.230436  2 C  dxz               23      0.187544  2 C  py         
-    26      0.177227  2 C  dxy               34     -0.169675  4 H  s          
+    36      1.468930  5 H  s                 34     -1.269378  4 H  s          
+    22      0.958582  2 C  px                35     -0.766908  5 H  s          
+    23     -0.743715  2 C  py                33      0.662725  4 H  s          
+    18     -0.605261  2 C  px                19      0.469591  2 C  py         
+    32     -0.199552  3 H  s                 27      0.184306  2 C  dxz        
 
- Vector   18  Occ=0.000000D+00  E= 8.597269D-01  Symmetry=e
-              MO Center=  1.9D-01, -3.6D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 8.602455D-01  Symmetry=e
+              MO Center=  3.5D-01,  2.1D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.584642  4 H  s                 23      1.199226  2 C  py         
-    32     -0.939263  3 H  s                 33     -0.827104  4 H  s          
-    19     -0.757123  2 C  py                36     -0.645378  5 H  s          
-    31      0.490249  3 H  s                 35      0.336855  5 H  s          
-    29      0.230436  2 C  dyz               22     -0.187544  2 C  px         
+    32      1.580963  3 H  s                 23     -0.958582  2 C  py         
+    34     -0.963299  4 H  s                 31     -0.825399  3 H  s          
+    22     -0.743715  2 C  px                36     -0.617664  5 H  s          
+    19      0.605261  2 C  py                33      0.502925  4 H  s          
+    18      0.469591  2 C  px                35      0.322474  5 H  s          
 
- Vector   19  Occ=0.000000D+00  E= 9.019305D-01  Symmetry=a1
-              MO Center= -9.4D-17,  3.6D-16, -6.4D-01, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 9.019823D-01  Symmetry=a1
+              MO Center= -5.8D-17,  2.1D-16, -6.5D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.577336  1 O  s                  2     -0.862775  1 O  s          
-     9     -0.619073  1 O  pz                 5      0.521228  1 O  pz         
-    24      0.512130  2 C  pz                21      0.450884  2 C  s          
-    31     -0.388726  3 H  s                 33     -0.388726  4 H  s          
-    35     -0.388726  5 H  s                 15     -0.337242  1 O  dzz        
+     6      1.577525  1 O  s                  2     -0.863567  1 O  s          
+     9     -0.623943  1 O  pz                 5      0.524423  1 O  pz         
+    24      0.514781  2 C  pz                21      0.463619  2 C  s          
+    31     -0.384424  3 H  s                 33     -0.384424  4 H  s          
+    35     -0.384424  5 H  s                 15     -0.338046  1 O  dzz        
 
- Vector   20  Occ=0.000000D+00  E= 9.325155D-01  Symmetry=a1
-              MO Center=  1.6D-15, -6.9D-15,  6.3D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 9.330006D-01  Symmetry=a1
+              MO Center= -2.2D-16,  2.3D-16,  6.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.379665  2 C  s                 17     -1.036966  2 C  s          
-    32     -0.869526  3 H  s                 34     -0.869526  4 H  s          
-    36     -0.869526  5 H  s                  9     -0.630144  1 O  pz         
-    31      0.548106  3 H  s                 33      0.548106  4 H  s          
-    35      0.548106  5 H  s                 20     -0.484801  2 C  pz         
+    21      2.375507  2 C  s                 17     -1.036241  2 C  s          
+    32     -0.869174  3 H  s                 34     -0.869174  4 H  s          
+    36     -0.869174  5 H  s                  9     -0.626118  1 O  pz         
+    31      0.550976  3 H  s                 33      0.550976  4 H  s          
+    35      0.550976  5 H  s                 20     -0.484419  2 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 1.075443D+00  Symmetry=a1
-              MO Center= -6.7D-17, -8.1D-16,  4.1D-01, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.075906D+00  Symmetry=a1
+              MO Center= -1.4D-14, -1.9D-14,  4.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      3.515386  2 C  s                 17     -1.629625  2 C  s          
-    24      1.161962  2 C  pz                32     -0.885293  3 H  s          
-    34     -0.885293  4 H  s                 36     -0.885293  5 H  s          
-     9      0.672235  1 O  pz                 6      0.517489  1 O  s          
-     5     -0.428048  1 O  pz                31     -0.304169  3 H  s          
+    21      3.516333  2 C  s                 17     -1.630005  2 C  s          
+    24      1.163078  2 C  pz                32     -0.885675  3 H  s          
+    34     -0.885675  4 H  s                 36     -0.885675  5 H  s          
+     9      0.671701  1 O  pz                 6      0.519658  1 O  s          
+     5     -0.427271  1 O  pz                31     -0.304373  3 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.076377D+00  Symmetry=e
-              MO Center= -9.4D-03, -1.9D-02, -8.4D-01, r^2= 1.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.076155D+00  Symmetry=e
+              MO Center=  1.9D-02,  9.1D-03, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.018581  1 O  px                 3     -0.772993  1 O  px         
-     8      0.727002  1 O  py                22     -0.596265  2 C  px         
-     4     -0.551716  1 O  py                23     -0.425578  2 C  py         
-    32      0.196773  3 H  s                 26      0.170263  2 C  dxy        
-    31      0.141391  3 H  s                 36     -0.126851  5 H  s          
+     7      1.025482  1 O  px                 3     -0.778158  1 O  px         
+     8     -0.717625  1 O  py                22     -0.600724  2 C  px         
+     4      0.544549  1 O  py                23      0.420382  2 C  py         
+    36     -0.187748  5 H  s                 34      0.153002  4 H  s          
+    35     -0.134645  5 H  s                 33      0.109727  4 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 1.076377D+00  Symmetry=e
-              MO Center=  9.4D-03,  1.9D-02, -8.4D-01, r^2= 1.4D+00
+ Vector   23  Occ=0.000000D+00  E= 1.076155D+00  Symmetry=e
+              MO Center= -1.9D-02, -9.1D-03, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.018581  1 O  py                 4     -0.772993  1 O  py         
-     7     -0.727002  1 O  px                23     -0.596265  2 C  py         
-     3      0.551716  1 O  px                22      0.425578  2 C  px         
-    34     -0.186844  4 H  s                 36      0.153976  5 H  s          
-    33     -0.134258  4 H  s                 35      0.110640  5 H  s          
+     8      1.025482  1 O  py                 4     -0.778158  1 O  py         
+     7      0.717625  1 O  px                23     -0.600724  2 C  py         
+     3     -0.544549  1 O  px                22     -0.420382  2 C  px         
+    32      0.196732  3 H  s                 26      0.169660  2 C  dxy        
+    31      0.141088  3 H  s                 34     -0.128457  4 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 1.535531D+00  Symmetry=a1
-              MO Center=  9.7D-16,  4.5D-16, -1.6D-01, r^2= 2.1D+00
+ Vector   24  Occ=0.000000D+00  E= 1.535892D+00  Symmetry=a1
+              MO Center=  1.2D-15, -2.0D-16, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.404273  1 O  s                 21     -4.116976  2 C  s          
-     9      1.733187  1 O  pz                 2     -1.497912  1 O  s          
-    24      0.987951  2 C  pz                17      0.816935  2 C  s          
-    15     -0.600987  1 O  dzz               32      0.372794  3 H  s          
-    34      0.372794  4 H  s                 36      0.372794  5 H  s          
+     6      4.406736  1 O  s                 21     -4.119231  2 C  s          
+     9      1.733832  1 O  pz                 2     -1.498107  1 O  s          
+    24      0.988985  2 C  pz                17      0.816549  2 C  s          
+    15     -0.600885  1 O  dzz               32      0.372807  3 H  s          
+    34      0.372807  4 H  s                 36      0.372807  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.599322D+00  Symmetry=e
-              MO Center=  2.1D-03, -1.0D-02,  5.6D-02, r^2= 1.0D+00
+ Vector   25  Occ=0.000000D+00  E= 1.599721D+00  Symmetry=e
+              MO Center= -1.0D-02, -1.3D-03,  5.6D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.961392  2 C  dxz               12     -0.770494  1 O  dxz        
-    26     -0.752623  2 C  dxy               29      0.286085  2 C  dyz        
-    11     -0.271047  1 O  dxy               14     -0.229279  1 O  dyz        
-    25      0.203712  2 C  dxx               28     -0.203712  2 C  dyy        
-    18      0.168035  2 C  px                22     -0.165184  2 C  px         
+    29      0.900180  2 C  dyz               26     -0.809796  2 C  dxy        
+    14     -0.721826  1 O  dyz               27      0.441327  2 C  dxz        
+    12     -0.353886  1 O  dxz               11     -0.292391  1 O  dxy        
+    32      0.173045  3 H  s                 19      0.157632  2 C  py         
+    23     -0.154882  2 C  py                25     -0.138492  2 C  dxx        
 
- Vector   26  Occ=0.000000D+00  E= 1.599322D+00  Symmetry=e
-              MO Center= -2.1D-03,  1.0D-02,  5.6D-02, r^2= 1.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.599721D+00  Symmetry=e
+              MO Center=  1.0D-02,  1.3D-03,  5.6D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.961392  2 C  dyz               14     -0.770494  1 O  dyz        
-    26     -0.407423  2 C  dxy               25     -0.376312  2 C  dxx        
-    28      0.376312  2 C  dyy               27     -0.286085  2 C  dxz        
-    12      0.229279  1 O  dxz               34     -0.182645  4 H  s          
-    19      0.168035  2 C  py                23     -0.165184  2 C  py         
+    27      0.900180  2 C  dxz               12     -0.721826  1 O  dxz        
+    29     -0.441327  2 C  dyz               25      0.404898  2 C  dxx        
+    28     -0.404898  2 C  dyy               14      0.353886  1 O  dyz        
+    26     -0.276985  2 C  dxy               36     -0.179455  5 H  s          
+    18      0.157632  2 C  px                22     -0.154882  2 C  px         
 
- Vector   27  Occ=0.000000D+00  E= 1.879304D+00  Symmetry=e
-              MO Center=  2.7D-03, -1.7D-03, -5.4D-01, r^2= 9.9D-01
+ Vector   27  Occ=0.000000D+00  E= 1.879286D+00  Symmetry=e
+              MO Center=  7.1D-04,  3.2D-03, -5.4D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      0.904476  1 O  dxy               10     -0.571866  1 O  dxx        
-    13      0.571866  1 O  dyy               12     -0.466347  1 O  dxz        
-    27      0.433265  2 C  dxz               22      0.372751  2 C  px         
-    26      0.352206  2 C  dxy               35      0.331364  5 H  s          
-    25     -0.222686  2 C  dxx               28      0.222686  2 C  dyy        
+    10      0.700547  1 O  dxx               13     -0.700547  1 O  dyy        
+    14     -0.411223  1 O  dyz               11      0.404999  1 O  dxy        
+    29      0.382085  2 C  dyz               23      0.328430  2 C  py         
+    33      0.324919  4 H  s                 25      0.272107  2 C  dxx        
+    28     -0.272107  2 C  dyy               35     -0.231979  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 1.879304D+00  Symmetry=e
-              MO Center= -2.7D-03,  1.7D-03, -5.4D-01, r^2= 9.9D-01
+ Vector   28  Occ=0.000000D+00  E= 1.879286D+00  Symmetry=e
+              MO Center= -7.1D-04, -3.2D-03, -5.4D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.143731  1 O  dxy               14     -0.466347  1 O  dyz        
-    10      0.452238  1 O  dxx               13     -0.452238  1 O  dyy        
-    26      0.445373  2 C  dxy               29      0.433265  2 C  dyz        
-    23      0.372751  2 C  py                33      0.311250  4 H  s          
-    31     -0.262689  3 H  s                 25      0.176103  2 C  dxx        
+    11      1.401093  1 O  dxy               26      0.544214  2 C  dxy        
+    12     -0.411223  1 O  dxz               27      0.382085  2 C  dxz        
+    22      0.328430  2 C  px                31     -0.321525  3 H  s          
+    35      0.241251  5 H  s                 14     -0.226797  1 O  dyz        
+    29      0.210727  2 C  dyz               10     -0.202500  1 O  dxx        
 
- Vector   29  Occ=0.000000D+00  E= 2.185643D+00  Symmetry=e
-              MO Center= -1.1D-02, -7.4D-02,  4.9D-02, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 2.186177D+00  Symmetry=e
+              MO Center= -5.4D-02, -5.2D-02,  5.0D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25     -0.696654  2 C  dxx               28      0.696654  2 C  dyy        
-    14      0.638918  1 O  dyz               33     -0.527395  4 H  s          
-    26     -0.461199  2 C  dxy               23     -0.446232  2 C  py         
-    10      0.419918  1 O  dxx               13     -0.419918  1 O  dyy        
-    35      0.358158  5 H  s                 12     -0.321132  1 O  dxz        
+    25      0.734072  2 C  dxx               28     -0.734072  2 C  dyy        
+    12      0.510819  1 O  dxz               14     -0.500705  1 O  dyz        
+    35     -0.469242  5 H  s                 33      0.463856  4 H  s          
+    10     -0.441931  1 O  dxx               13      0.441931  1 O  dyy        
+    22     -0.356852  2 C  px                23      0.349786  2 C  py         
 
- Vector   30  Occ=0.000000D+00  E= 2.185643D+00  Symmetry=e
-              MO Center=  1.1D-02,  7.4D-02,  4.9D-02, r^2= 1.2D+00
+ Vector   30  Occ=0.000000D+00  E= 2.186177D+00  Symmetry=e
+              MO Center=  5.4D-02,  5.2D-02,  5.0D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.393308  2 C  dxy               11     -0.839835  1 O  dxy        
-    12     -0.638918  1 O  dxz               31     -0.511274  3 H  s          
-    22      0.446232  2 C  px                35      0.402201  5 H  s          
-    14     -0.321132  1 O  dyz                7     -0.260492  1 O  px         
-    25     -0.230600  2 C  dxx               28      0.230600  2 C  dyy        
+    26      1.468143  2 C  dxy               11     -0.883863  1 O  dxy        
+    31     -0.538724  3 H  s                 14     -0.510819  1 O  dyz        
+    12     -0.500705  1 O  dxz               23      0.356852  2 C  py         
+    22      0.349786  2 C  px                33      0.274027  4 H  s          
+    35      0.264697  5 H  s                  8     -0.208387  1 O  py         
 
- Vector   31  Occ=0.000000D+00  E= 2.225468D+00  Symmetry=a1
-              MO Center=  1.5D-16, -2.3D-16,  3.0D-01, r^2= 9.4D-01
+ Vector   31  Occ=0.000000D+00  E= 2.226567D+00  Symmetry=a1
+              MO Center=  4.0D-17,  6.4D-17,  3.0D-01, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.921383  2 C  dzz               25     -0.562162  2 C  dxx        
-    28     -0.562162  2 C  dyy                5     -0.514994  1 O  pz         
-    24     -0.479370  2 C  pz                 2     -0.397662  1 O  s          
-     9      0.289153  1 O  pz                31      0.203207  3 H  s          
-    33      0.203207  4 H  s                 35      0.203207  5 H  s          
+    30      0.921736  2 C  dzz               25     -0.562455  2 C  dxx        
+    28     -0.562455  2 C  dyy                5     -0.515470  1 O  pz         
+    24     -0.479123  2 C  pz                 2     -0.398369  1 O  s          
+     9      0.289679  1 O  pz                31      0.203260  3 H  s          
+    33      0.203260  4 H  s                 35      0.203260  5 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.578576D+00  Symmetry=e
-              MO Center= -6.3D-04, -5.8D-03, -8.7D-02, r^2= 1.3D+00
+ Vector   32  Occ=0.000000D+00  E= 2.579302D+00  Symmetry=e
+              MO Center=  5.6D-03, -1.7D-03, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.477470  2 C  dyz               14      1.354624  1 O  dyz        
-    27     -0.707026  2 C  dxz               12     -0.648239  1 O  dxz        
-    33      0.335805  4 H  s                  8      0.301392  1 O  py         
-    34     -0.270711  4 H  s                 35     -0.222185  5 H  s          
-    23     -0.218843  2 C  py                25      0.186832  2 C  dxx        
+    29      1.589341  2 C  dyz               14      1.456847  1 O  dyz        
+    27      0.398955  2 C  dxz               12      0.365697  1 O  dxz        
+    26      0.339960  2 C  dxy                8      0.324310  1 O  py         
+    33      0.298552  4 H  s                 31     -0.293133  3 H  s          
+    34     -0.240723  4 H  s                 23     -0.235478  2 C  py         
 
- Vector   33  Occ=0.000000D+00  E= 2.578576D+00  Symmetry=e
-              MO Center=  6.3D-04,  5.8D-03, -8.7D-02, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.579302D+00  Symmetry=e
+              MO Center= -5.6D-03,  1.7D-03, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.477470  2 C  dxz               12      1.354624  1 O  dxz        
-    29      0.707026  2 C  dyz               14      0.648239  1 O  dyz        
-    26      0.373663  2 C  dxy               31     -0.322156  3 H  s          
-     7      0.301392  1 O  px                32      0.259708  3 H  s          
-    35      0.259476  5 H  s                 22     -0.218843  2 C  px         
+    27      1.589341  2 C  dxz               12      1.456847  1 O  dxz        
+    29     -0.398955  2 C  dyz               14     -0.365697  1 O  dyz        
+    35      0.341609  5 H  s                  7      0.324310  1 O  px         
+    36     -0.275440  5 H  s                 22     -0.235478  2 C  px         
+    26      0.203533  2 C  dxy               31     -0.175498  3 H  s          
 
- Vector   34  Occ=0.000000D+00  E= 2.907746D+00  Symmetry=a1
-              MO Center=  7.1D-18,  1.4D-17, -5.3D-01, r^2= 1.2D+00
+ Vector   34  Occ=0.000000D+00  E= 2.908317D+00  Symmetry=a1
+              MO Center=  2.2D-17,  3.8D-17, -5.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.579781  1 O  s                  9      1.557331  1 O  pz         
-    21     -1.564102  2 C  s                 15      1.295195  1 O  dzz        
-    20      1.037534  2 C  pz                30     -0.819820  2 C  dzz        
-     2     -0.777209  1 O  s                 24      0.775073  2 C  pz         
-    17     -0.725671  2 C  s                 10     -0.679724  1 O  dxx        
+     6      2.581259  1 O  s                  9      1.558263  1 O  pz         
+    21     -1.564151  2 C  s                 15      1.296007  1 O  dzz        
+    20      1.038746  2 C  pz                30     -0.819910  2 C  dzz        
+     2     -0.777191  1 O  s                 24      0.775167  2 C  pz         
+    17     -0.726941  2 C  s                 10     -0.679824  1 O  dxx        
 
- Vector   35  Occ=0.000000D+00  E= 3.724381D+00  Symmetry=a1
-              MO Center= -3.5D-17,  3.3D-17, -8.2D-01, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 3.724646D+00  Symmetry=a1
+              MO Center=  7.2D-17,  3.4D-17, -8.2D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.526451  1 O  s                 10     -1.698394  1 O  dxx        
-    13     -1.698394  1 O  dyy               21     -1.533558  2 C  s          
-    15     -1.407803  1 O  dzz                9      0.952070  1 O  pz         
-    24      0.796723  2 C  pz                 1     -0.491906  1 O  s          
-    17      0.329780  2 C  s                  5     -0.203329  1 O  pz         
+     6      4.529236  1 O  s                 10     -1.698684  1 O  dxx        
+    13     -1.698684  1 O  dyy               21     -1.535877  2 C  s          
+    15     -1.408253  1 O  dzz                9      0.952807  1 O  pz         
+    24      0.797412  2 C  pz                 1     -0.492009  1 O  s          
+    17      0.328484  2 C  s                  5     -0.203535  1 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.239936D+00  Symmetry=a1
-              MO Center=  2.9D-17,  2.0D-16,  5.4D-01, r^2= 8.5D-01
+ Vector   36  Occ=0.000000D+00  E= 4.240399D+00  Symmetry=a1
+              MO Center= -4.9D-17,  1.1D-17,  5.4D-01, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.885778  2 C  s                 30     -2.131580  2 C  dzz        
-    21      2.076914  2 C  s                 25     -1.804931  2 C  dxx        
-    28     -1.804931  2 C  dyy               15      0.528021  1 O  dzz        
-    16     -0.482883  2 C  s                 32     -0.484595  3 H  s          
-    34     -0.484595  4 H  s                 36     -0.484595  5 H  s          
+    17      2.885708  2 C  s                 30     -2.131771  2 C  dzz        
+    21      2.076589  2 C  s                 25     -1.804982  2 C  dxx        
+    28     -1.804982  2 C  dyy               15      0.527381  1 O  dzz        
+    16     -0.482932  2 C  s                 32     -0.484621  3 H  s          
+    34     -0.484621  4 H  s                 36     -0.484621  5 H  s          
 
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.24257511
+ x =  -0.00000000 y =  -0.00000000 z =  -0.24231336
 
  moments of inertia (a.u.)
  ------------------
-          65.226285306719           0.000000000000          -0.000000000000
-           0.000000000000          65.226285306719           0.000000000000
-          -0.000000000000           0.000000000000          11.228643617380
+          65.189822727554           0.000000000000           0.000000000000
+           0.000000000000          65.189822727554           0.000000000000
+           0.000000000000           0.000000000000          11.227978459746
 
      Multipole analysis of the density
      ---------------------------------
@@ -5480,20 +5571,23 @@ task dft optimize
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -1.000000     -9.000000     -9.000000     17.000000
 
-     1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      1.054681      0.972049      0.972049     -0.889417
+     1   1 0 0     -0.000000     -0.000000     -0.000000     -0.000000
+     1   0 1 0      0.000000      0.000000      0.000000     -0.000000
+     1   0 0 1      1.058102      0.971851      0.971851     -0.885600
 
-     2   2 0 0    -11.700923     -8.635827     -8.635827      5.570731
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0    -11.700923     -8.635827     -8.635827      5.570731
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2    -14.435990    -25.360605    -25.360605     36.285220
+     2   2 0 0    -11.697863     -8.634132     -8.634132      5.570401
+     2   1 1 0      0.000000      0.000000      0.000000     -0.000000
+     2   1 0 1     -0.000000      0.000000      0.000000     -0.000000
+     2   0 2 0    -11.697863     -8.634132     -8.634132      5.570401
+     2   0 1 1     -0.000000     -0.000000     -0.000000     -0.000000
+     2   0 0 2    -14.436970    -25.350604    -25.350604     36.264238
+
+
+ Parallel integral file used       4 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-3.2D-08 hess= 3.0D-07 energy=   -115.194360 mode=accept  
- new step= 1.00                   predicted energy=   -115.194360
+     step= 1.00 grad=-2.0D-08 hess=-8.9D-08 energy=   -115.192164 mode=accept  
+ new step= 1.00                   predicted energy=   -115.192164
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -5510,11 +5604,11 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000     0.00000000     0.00000000    -0.82573897
-    2 c                    6.0000    -0.00000000    -0.00000000     0.51111238
-    3 h                    1.0000     0.72110187     0.72110187     1.02285941
-    4 h                    1.0000     0.26394160    -0.98504348     1.02285941
-    5 h                    1.0000    -0.98504348     0.26394160     1.02285941
+    1 o                    8.0000    -0.00000000     0.00000000    -0.82538015
+    2 c                    6.0000    -0.00000000    -0.00000000     0.51101400
+    3 h                    1.0000     0.72108052     0.72108052     1.02277260
+    4 h                    1.0000     0.26393379    -0.98501430     1.02277260
+    5 h                    1.0000    -0.98501430     0.26393379     1.02277260
 
       Atomic Mass 
       ----------- 
@@ -5524,13 +5618,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      34.2627651183
+ Effective nuclear repulsion energy (a.u.)      34.2706051033
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -0.8894169873
+    -0.0000000000    -0.0000000000    -0.8855999888
 
       Symmetry information
       --------------------
@@ -5581,29 +5675,16 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.56042039     1.720
-     2   -0.00000000   -0.00000000    0.96586234     2.000
-     3    1.36268495    1.36268495    1.93292402     1.300
-     4    0.49877731   -1.86146226    1.93292402     1.300
-     5   -1.86146226    0.49877731    1.93292402     1.300
+     1   -0.00000000    0.00000000   -1.55974231     1.720
+     2   -0.00000000   -0.00000000    0.96567644     2.000
+     3    1.36264459    1.36264459    1.93275996     1.300
+     4    0.49876254   -1.86140713    1.93275996     1.300
+     5   -1.86140713    0.49876254    1.93275996     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -5614,16 +5695,29 @@ task dft optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       93
- molecular surface =     64.995 angstrom**2
- molecular volume  =     36.555 angstrom**3
+ molecular surface =     64.989 angstrom**2
+ molecular volume  =     36.552 angstrom**3
  G(cav/disp)       =      1.185 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
 
   The DFT is already converged 
 
-         Total DFT energy =   -115.194359921771
+         Total DFT energy =   -115.192163631728
 
 
             General Information
@@ -5637,7 +5731,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -5679,7 +5773,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -5708,24 +5802,24 @@ task dft optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o       0.000000   0.000000  -1.560420    0.000000   0.000000  -0.000000
-   2 c      -0.000000  -0.000000   0.965862    0.000000   0.000000  -0.000000
-   3 h       1.362685   1.362685   1.932924    0.000002   0.000002   0.000000
-   4 h       0.498777  -1.861462   1.932924    0.000001  -0.000003   0.000000
-   5 h      -1.861462   0.498777   1.932924   -0.000003   0.000001   0.000000
+   1 o      -0.000000   0.000000  -1.559742   -0.000000   0.000000  -0.000006
+   2 c      -0.000000  -0.000000   0.965676    0.000000   0.000000  -0.000002
+   3 h       1.362645   1.362645   1.932760    0.000002   0.000002   0.000003
+   4 h       0.498763  -1.861407   1.932760    0.000001  -0.000003   0.000003
+   5 h      -1.861407   0.498763   1.932760   -0.000003   0.000001   0.000003
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.04   |       0.26   |
+                 |  CPU   |       0.00   |       0.14   |
                  ----------------------------------------
-                 |  WALL  |       0.04   |       0.26   |
+                 |  WALL  |       0.00   |       0.14   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4    -115.19435992  2.7D-07  0.00000  0.00000  0.00008  0.00020      7.2
+@    4    -115.19216363 -1.1D-07  0.00001  0.00000  0.00005  0.00015      4.1
                                      ok       ok       ok       ok  
 
 
@@ -5737,16 +5831,16 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.33685    0.00000
-    2 Stretch                  2     3                       1.14099    0.00000
-    3 Stretch                  2     4                       1.14099    0.00000
-    4 Stretch                  2     5                       1.14099    0.00000
-    5 Bend                     1     2     3               116.64819   -0.00000
-    6 Bend                     1     2     4               116.64819   -0.00000
-    7 Bend                     1     2     5               116.64819   -0.00000
-    8 Bend                     3     2     4               101.43505    0.00000
-    9 Bend                     3     2     5               101.43505    0.00000
-   10 Bend                     4     2     5               101.43505    0.00000
+    1 Stretch                  1     2                       1.33639    0.00001
+    2 Stretch                  2     3                       1.14097    0.00000
+    3 Stretch                  2     4                       1.14097    0.00000
+    4 Stretch                  2     5                       1.14097    0.00000
+    5 Bend                     1     2     3               116.64939    0.00000
+    6 Bend                     1     2     4               116.64939    0.00000
+    7 Bend                     1     2     5               116.64939    0.00000
+    8 Bend                     3     2     4               101.43357   -0.00000
+    9 Bend                     3     2     5               101.43357   -0.00000
+   10 Bend                     4     2     5               101.43357   -0.00000
 
 
       ----------------------
@@ -5756,7 +5850,7 @@ task dft optimize
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4    -115.19435992  2.7D-07  0.00000  0.00000  0.00008  0.00020      7.2
+@    4    -115.19216363 -1.1D-07  0.00001  0.00000  0.00005  0.00015      4.1
                                      ok       ok       ok       ok  
 
 
@@ -5768,16 +5862,16 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.33685    0.00000
-    2 Stretch                  2     3                       1.14099    0.00000
-    3 Stretch                  2     4                       1.14099    0.00000
-    4 Stretch                  2     5                       1.14099    0.00000
-    5 Bend                     1     2     3               116.64819   -0.00000
-    6 Bend                     1     2     4               116.64819   -0.00000
-    7 Bend                     1     2     5               116.64819   -0.00000
-    8 Bend                     3     2     4               101.43505    0.00000
-    9 Bend                     3     2     5               101.43505    0.00000
-   10 Bend                     4     2     5               101.43505    0.00000
+    1 Stretch                  1     2                       1.33639    0.00001
+    2 Stretch                  2     3                       1.14097    0.00000
+    3 Stretch                  2     4                       1.14097    0.00000
+    4 Stretch                  2     5                       1.14097    0.00000
+    5 Bend                     1     2     3               116.64939    0.00000
+    6 Bend                     1     2     4               116.64939    0.00000
+    7 Bend                     1     2     5               116.64939    0.00000
+    8 Bend                     3     2     4               101.43357   -0.00000
+    9 Bend                     3     2     5               101.43357   -0.00000
+   10 Bend                     4     2     5               101.43357   -0.00000
 
 
 
@@ -5788,11 +5882,11 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000     0.00000000     0.00000000    -0.82573897
-    2 c                    6.0000    -0.00000000    -0.00000000     0.51111238
-    3 h                    1.0000     0.72110187     0.72110187     1.02285941
-    4 h                    1.0000     0.26394160    -0.98504348     1.02285941
-    5 h                    1.0000    -0.98504348     0.26394160     1.02285941
+    1 o                    8.0000    -0.00000000     0.00000000    -0.82538015
+    2 c                    6.0000    -0.00000000    -0.00000000     0.51101400
+    3 h                    1.0000     0.72108052     0.72108052     1.02277260
+    4 h                    1.0000     0.26393379    -0.98501430     1.02277260
+    5 h                    1.0000    -0.98501430     0.26393379     1.02277260
 
       Atomic Mass 
       ----------- 
@@ -5802,13 +5896,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      34.2627651183
+ Effective nuclear repulsion energy (a.u.)      34.2706051033
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -0.8894169873
+    -0.0000000000    -0.0000000000    -0.8855999888
 
       Symmetry information
       --------------------
@@ -5835,26 +5929,26 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value       Change
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.33685   -0.01656
-    2 Stretch                  2     3                       1.14099    0.04003
-    3 Stretch                  2     4                       1.14099    0.04003
-    4 Stretch                  2     5                       1.14099    0.04003
-    5 Bend                     1     2     3               116.64819    3.33021
-    6 Bend                     1     2     4               116.64819    3.33021
-    7 Bend                     1     2     5               116.64819    3.33021
-    8 Bend                     3     2     4               101.43505   -3.93034
-    9 Bend                     3     2     5               101.43505   -3.93034
-   10 Bend                     4     2     5               101.43505   -3.93034
+    1 Stretch                  1     2                       1.33639   -0.01702
+    2 Stretch                  2     3                       1.14097    0.04001
+    3 Stretch                  2     4                       1.14097    0.04001
+    4 Stretch                  2     5                       1.14097    0.04001
+    5 Bend                     1     2     3               116.64939    3.33141
+    6 Bend                     1     2     4               116.64939    3.33141
+    7 Bend                     1     2     5               116.64939    3.33141
+    8 Bend                     3     2     4               101.43357   -3.93181
+    9 Bend                     3     2     5               101.43357   -3.93181
+   10 Bend                     4     2     5               101.43357   -3.93181
 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
        center one      |      center two      | atomic units |  angstroms
  ------------------------------------------------------------------------------
-    2 c                |   1 o                |     2.52628  |     1.33685
-    3 h                |   2 c                |     2.15616  |     1.14099
-    4 h                |   2 c                |     2.15616  |     1.14099
-    5 h                |   2 c                |     2.15616  |     1.14099
+    2 c                |   1 o                |     2.52542  |     1.33639
+    3 h                |   2 c                |     2.15612  |     1.14097
+    4 h                |   2 c                |     2.15612  |     1.14097
+    5 h                |   2 c                |     2.15612  |     1.14097
  ------------------------------------------------------------------------------
                          number of included internuclear distances:          4
  ==============================================================================
@@ -5869,9 +5963,9 @@ task dft optimize
     1 o                |   2 c                |   3 h                |   116.65
     1 o                |   2 c                |   4 h                |   116.65
     1 o                |   2 c                |   5 h                |   116.65
-    3 h                |   2 c                |   4 h                |   101.44
-    3 h                |   2 c                |   5 h                |   101.44
-    4 h                |   2 c                |   5 h                |   101.44
+    3 h                |   2 c                |   4 h                |   101.43
+    3 h                |   2 c                |   5 h                |   101.43
+    4 h                |   2 c                |   5 h                |   101.43
  ------------------------------------------------------------------------------
                             number of included internuclear angles:          6
  ==============================================================================
@@ -5879,7 +5973,7 @@ task dft optimize
 
 
 
- Task  times  cpu:        5.5s     wall:        5.5s
+ Task  times  cpu:        3.4s     wall:        3.4s
 
 
                                 NWChem Input Module
@@ -5923,29 +6017,16 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.56042039     1.720
-     2   -0.00000000   -0.00000000    0.96586234     2.000
-     3    1.36268495    1.36268495    1.93292402     1.300
-     4    0.49877731   -1.86146226    1.93292402     1.300
-     5   -1.86146226    0.49877731    1.93292402     1.300
+     1   -0.00000000    0.00000000   -1.55974231     1.720
+     2   -0.00000000   -0.00000000    0.96567644     2.000
+     3    1.36264459    1.36264459    1.93275996     1.300
+     4    0.49876254   -1.86140713    1.93275996     1.300
+     5   -1.86140713    0.49876254    1.93275996     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -5956,9 +6037,22 @@ task dft optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       93
- molecular surface =     64.995 angstrom**2
- molecular volume  =     36.555 angstrom**3
+ molecular surface =     64.989 angstrom**2
+ molecular volume  =     36.552 angstrom**3
  G(cav/disp)       =      1.185 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -5976,7 +6070,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -6018,7 +6112,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -6049,44 +6143,56 @@ task dft optimize
     11 e          12 e          13 a1         14 e          15 e       
     16 a1         17 e          18 e          19 a1      
 
-   Time after variat. SCF:      7.2
-   Time prior to 1st pass:      7.2
+   Time after variat. SCF:      4.2
+   Time prior to 1st pass:      4.2
+
+ #quartets = 6.628D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3cona_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120111
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
 
  Grid_pts file          = ./h3cona_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     13        Max. recs in file   = 506625431
+ Max. records in memory =      7        Max. recs in file   =    640547
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      125.12           125121520
-          Stack Space remaining (MW):      208.70           208704204
+           Heap Space remaining (MW):       12.82            12821588
+          Stack Space remaining (MW):       13.11            13106860
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -115.1943600022 -1.49D+02  2.11D-06  2.85D-09     7.4
- d= 0,ls=0.0,diis     2   -115.1943599828  1.94D-08  1.36D-06  6.90D-09     7.5
+ d= 0,ls=0.0,diis     1   -115.1921636322 -1.49D+02  3.10D-06  5.76D-09     4.3
+ d= 0,ls=0.0,diis     2   -115.1921636314  7.78D-10  1.96D-06  1.43D-08     4.4
 
 
-         Total DFT energy =     -115.194359982773
-      One electron energy =     -234.538806775502
-           Coulomb energy =       96.264286764981
-    Exchange-Corr. energy =      -15.404403765735
- Nuclear repulsion energy =       34.262765118270
+         Total DFT energy =     -115.192163631383
+      One electron energy =     -234.552043882344
+           Coulomb energy =       96.273640244142
+    Exchange-Corr. energy =      -15.404832863313
+ Nuclear repulsion energy =       34.270605103316
 
-             COSMO energy =        4.221798675213
+             COSMO energy =        4.220467766817
 
- Numeric. integr. density =       17.999998271202
+ Numeric. integr. density =       17.999998274219
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.2s
 
 
                                    COSMO solvation results
                                    -----------------------
 
                  gas phase energy =         0.000000000000
-                 sol phase energy =      -115.194359982773
- (electrostatic) solvation energy =       115.194359982773 (72285.55 kcal/mol)
+                 sol phase energy =      -115.192163631383
+ (electrostatic) solvation energy =       115.192163631383 (72284.17 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -6101,368 +6207,368 @@ task dft optimize
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.898538D+01  Symmetry=a1
-              MO Center= -2.2D-23, -1.5D-23, -8.3D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.898525D+01  Symmetry=a1
+              MO Center= -4.6D-24, -1.4D-23, -8.3D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.992892  1 O  s                  2      0.026028  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.017898D+01  Symmetry=a1
-              MO Center=  4.8D-18, -7.9D-18,  5.1D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.017844D+01  Symmetry=a1
+              MO Center= -1.3D-17, -1.9D-17,  5.1D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.992980  2 C  s                 17      0.048302  2 C  s          
+    16      0.992980  2 C  s                 17      0.048305  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-8.610757D-01  Symmetry=a1
-              MO Center= -4.2D-18,  3.0D-16, -4.3D-01, r^2= 6.4D-01
+ Vector    3  Occ=2.000000D+00  E=-8.610442D-01  Symmetry=a1
+              MO Center=  9.3D-19,  1.0D-18, -4.3D-01, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.413566  1 O  s                  6      0.414305  1 O  s          
-    17      0.215281  2 C  s                  1     -0.192462  1 O  s          
-    20     -0.136909  2 C  pz                 5      0.128718  1 O  pz         
-    21      0.128984  2 C  s                 16     -0.112894  2 C  s          
-     9      0.037998  1 O  pz                31      0.037316  3 H  s          
+     2      0.413626  1 O  s                  6      0.414647  1 O  s          
+    17      0.215186  2 C  s                  1     -0.192531  1 O  s          
+    20     -0.137056  2 C  pz                 5      0.128735  1 O  pz         
+    21      0.128617  2 C  s                 16     -0.112831  2 C  s          
+     9      0.037945  1 O  pz                31      0.037243  3 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.813834D-01  Symmetry=a1
-              MO Center=  7.0D-16,  7.3D-16,  6.3D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-5.808970D-01  Symmetry=a1
+              MO Center=  3.7D-17,  3.7D-17,  6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.310305  2 C  s                 21      0.296640  2 C  s          
-     6     -0.281605  1 O  s                  2     -0.205642  1 O  s          
-    20      0.206608  2 C  pz                16     -0.154605  2 C  s          
-    31      0.147362  3 H  s                 33      0.147362  4 H  s          
-    35      0.147362  5 H  s                  1      0.096430  1 O  s          
+    17      0.310423  2 C  s                 21      0.296656  2 C  s          
+     6     -0.281343  1 O  s                  2     -0.205445  1 O  s          
+    20      0.206468  2 C  pz                16     -0.154668  2 C  s          
+    31      0.147344  3 H  s                 33      0.147344  4 H  s          
+    35      0.147344  5 H  s                  1      0.096344  1 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-3.638557D-01  Symmetry=e
-              MO Center=  1.4D-01,  1.4D-01,  5.4D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-3.633762D-01  Symmetry=e
+              MO Center= -1.5D-01, -1.4D-01,  5.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.299991  2 C  px                19      0.295082  2 C  py         
-    32      0.239419  3 H  s                 31      0.235690  3 H  s          
-     3      0.142489  1 O  px                 4      0.140158  1 O  py         
-    22      0.139462  2 C  px                23      0.137180  2 C  py         
-    36     -0.121420  5 H  s                 35     -0.119529  5 H  s          
+    18      0.304656  2 C  px                19     -0.290203  2 C  py         
+    36     -0.209952  5 H  s                 35     -0.206780  5 H  s          
+    34      0.204143  4 H  s                 33      0.201059  4 H  s          
+     3      0.145177  1 O  px                22      0.141525  2 C  px         
+     4     -0.138290  1 O  py                23     -0.134811  2 C  py         
 
- Vector    6  Occ=2.000000D+00  E=-3.638557D-01  Symmetry=e
-              MO Center= -1.4D-01, -1.4D-01,  5.4D-01, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-3.633762D-01  Symmetry=e
+              MO Center=  1.5D-01,  1.4D-01,  5.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19     -0.299991  2 C  py                18      0.295082  2 C  px         
-    34      0.208330  4 H  s                 36     -0.206355  5 H  s          
-    33      0.205086  4 H  s                 35     -0.203141  5 H  s          
-     4     -0.142489  1 O  py                 3      0.140158  1 O  px         
-    23     -0.139462  2 C  py                22      0.137180  2 C  px         
+    19      0.304656  2 C  py                18      0.290203  2 C  px         
+    32      0.239078  3 H  s                 31      0.235466  3 H  s          
+     4      0.145177  1 O  py                23      0.141525  2 C  py         
+     3      0.138290  1 O  px                22      0.134811  2 C  px         
+    34     -0.124570  4 H  s                 33     -0.122688  4 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-3.086238D-01  Symmetry=a1
-              MO Center=  1.8D-15, -1.8D-15, -6.0D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-3.085266D-01  Symmetry=a1
+              MO Center=  3.3D-16, -3.2D-16, -6.0D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.483512  1 O  pz                 6     -0.449285  1 O  s          
-    20     -0.356004  2 C  pz                 9      0.297745  1 O  pz         
-    21      0.136974  2 C  s                  2     -0.128044  1 O  s          
-    24     -0.122032  2 C  pz                17      0.109971  2 C  s          
-    32     -0.084527  3 H  s                 34     -0.084527  4 H  s          
+     5      0.483657  1 O  pz                 6     -0.449233  1 O  s          
+    20     -0.355980  2 C  pz                 9      0.297881  1 O  pz         
+    21      0.136620  2 C  s                  2     -0.127734  1 O  s          
+    24     -0.121771  2 C  pz                17      0.109829  2 C  s          
+    32     -0.084550  3 H  s                 34     -0.084550  4 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-1.447025D-01  Symmetry=e
-              MO Center= -3.3D-02, -8.9D-02, -4.4D-01, r^2= 1.5D+00
+ Vector    8  Occ=2.000000D+00  E=-1.446131D-01  Symmetry=e
+              MO Center=  1.1D-02,  9.5D-02, -4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.479291  1 O  py                 8      0.404923  1 O  py         
-    34      0.339058  4 H  s                  3     -0.307591  1 O  px         
-    36     -0.263187  5 H  s                  7     -0.259864  1 O  px         
-    33      0.160357  4 H  s                 35     -0.124474  5 H  s          
-    19     -0.076688  2 C  py                32     -0.075871  3 H  s          
+     3      0.511985  1 O  px                 7      0.432953  1 O  px         
+    32     -0.335988  3 H  s                 36      0.268680  5 H  s          
+     4      0.248748  1 O  py                 8      0.210351  1 O  py         
+    31     -0.159252  3 H  s                 35      0.127349  5 H  s          
+    18     -0.082520  2 C  px                22      0.067318  2 C  px         
 
- Vector    9  Occ=2.000000D+00  E=-1.447025D-01  Symmetry=e
-              MO Center=  3.3D-02,  8.9D-02, -4.4D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-1.446131D-01  Symmetry=e
+              MO Center= -1.1D-02, -9.5D-02, -4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.479291  1 O  px                 7      0.404923  1 O  px         
-    32     -0.347706  3 H  s                  4      0.307591  1 O  py         
-     8      0.259864  1 O  py                36      0.239559  5 H  s          
-    31     -0.164447  3 H  s                 35      0.113299  5 H  s          
-    34      0.108147  4 H  s                 18     -0.076688  2 C  px         
+     4      0.511985  1 O  py                 8      0.432953  1 O  py         
+    34      0.349105  4 H  s                  3     -0.248748  1 O  px         
+    36     -0.232843  5 H  s                  7     -0.210351  1 O  px         
+    33      0.165469  4 H  s                 32     -0.116262  3 H  s          
+    35     -0.110363  5 H  s                 19     -0.082520  2 C  py         
 
- Vector   10  Occ=0.000000D+00  E= 1.307120D-01  Symmetry=a1
-              MO Center= -1.6D-15,  5.0D-15,  1.1D+00, r^2= 3.3D+00
+ Vector   10  Occ=0.000000D+00  E= 1.312992D-01  Symmetry=a1
+              MO Center= -1.6D-16, -8.9D-17,  1.1D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.207147  2 C  s                 32     -1.145878  3 H  s          
-    34     -1.145878  4 H  s                 36     -1.145878  5 H  s          
-    24      0.775082  2 C  pz                20      0.221841  2 C  pz         
-    17      0.159574  2 C  s                 16     -0.143171  2 C  s          
-     6      0.063902  1 O  s                  5     -0.056979  1 O  pz         
+    21      2.209335  2 C  s                 32     -1.145928  3 H  s          
+    34     -1.145928  4 H  s                 36     -1.145928  5 H  s          
+    24      0.772760  2 C  pz                20      0.221847  2 C  pz         
+    17      0.159458  2 C  s                 16     -0.143236  2 C  s          
+     6      0.061072  1 O  s                  9     -0.058216  1 O  pz         
 
- Vector   11  Occ=0.000000D+00  E= 2.057012D-01  Symmetry=e
-              MO Center= -2.3D-01,  3.4D-01,  8.7D-01, r^2= 2.8D+00
+ Vector   11  Occ=0.000000D+00  E= 2.062237D-01  Symmetry=e
+              MO Center=  3.6D-01, -2.0D-01,  8.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.527073  5 H  s                 32     -1.250611  3 H  s          
-    22      1.242790  2 C  px                18      0.476220  2 C  px         
-     7     -0.335725  1 O  px                34     -0.276462  4 H  s          
-     3     -0.169112  1 O  px                23      0.113516  2 C  py         
-    35      0.050871  5 H  s                 19      0.043498  2 C  py         
+    34      1.497711  4 H  s                 32     -1.300945  3 H  s          
+    23      1.236198  2 C  py                19      0.473349  2 C  py         
+     8     -0.333973  1 O  py                36     -0.196766  5 H  s          
+    22      0.174989  2 C  px                 4     -0.167859  1 O  py         
+    18      0.067005  2 C  px                33      0.049954  4 H  s          
 
- Vector   12  Occ=0.000000D+00  E= 2.057012D-01  Symmetry=e
-              MO Center=  2.3D-01, -3.4D-01,  8.7D-01, r^2= 2.8D+00
+ Vector   12  Occ=0.000000D+00  E= 2.062237D-01  Symmetry=e
+              MO Center= -3.6D-01,  2.0D-01,  8.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.603697  4 H  s                 23      1.242790  2 C  py         
-    32     -1.041272  3 H  s                 36     -0.562425  5 H  s          
-    19      0.476220  2 C  py                 8     -0.335725  1 O  py         
-     4     -0.169112  1 O  py                22     -0.113516  2 C  px         
-    33      0.053424  4 H  s                 18     -0.043498  2 C  px         
+    36      1.615805  5 H  s                 22      1.236198  2 C  px         
+    32     -0.978307  3 H  s                 34     -0.637498  4 H  s          
+    18      0.473349  2 C  px                 7     -0.333973  1 O  px         
+    23     -0.174989  2 C  py                 3     -0.167859  1 O  px         
+    19     -0.067005  2 C  py                35      0.053893  5 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 2.534268D-01  Symmetry=a1
-              MO Center= -1.4D-16, -7.0D-16,  4.4D-01, r^2= 2.4D+00
+ Vector   13  Occ=0.000000D+00  E= 2.540027D-01  Symmetry=a1
+              MO Center=  3.4D-16, -1.1D-16,  4.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.754201  1 O  s                 24      1.726701  2 C  pz         
-    21     -1.407082  2 C  s                  9      0.943789  1 O  pz         
-     5      0.254222  1 O  pz                20      0.130175  2 C  pz         
-     1     -0.107331  1 O  s                  2      0.093475  1 O  s          
-    16      0.075834  2 C  s                 10     -0.061516  1 O  dxx        
+     6      1.755113  1 O  s                 24      1.728180  2 C  pz         
+    21     -1.405810  2 C  s                  9      0.943766  1 O  pz         
+     5      0.253650  1 O  pz                20      0.130367  2 C  pz         
+     1     -0.107360  1 O  s                  2      0.093812  1 O  s          
+    16      0.075636  2 C  s                 10     -0.061418  1 O  dxx        
 
- Vector   14  Occ=0.000000D+00  E= 6.200362D-01  Symmetry=e
-              MO Center=  1.8D-01, -1.2D-01,  4.4D-01, r^2= 2.0D+00
+ Vector   14  Occ=0.000000D+00  E= 6.205936D-01  Symmetry=e
+              MO Center=  1.1D-01, -1.8D-01,  4.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.704176  2 C  px                18     -0.776085  2 C  px         
-    35      0.442879  5 H  s                 36      0.418350  5 H  s          
-    31     -0.283174  3 H  s                 32     -0.267490  3 H  s          
-     7     -0.235115  1 O  px                 3     -0.208553  1 O  px         
-    23     -0.174794  2 C  py                33     -0.159705  4 H  s          
+    22      1.699049  2 C  px                18     -0.773774  2 C  px         
+    35      0.414400  5 H  s                 36      0.391994  5 H  s          
+    31     -0.355375  3 H  s                 32     -0.336160  3 H  s          
+     7     -0.234327  1 O  px                23      0.221717  2 C  py         
+     3     -0.207896  1 O  px                26     -0.128539  2 C  dxy        
 
- Vector   15  Occ=0.000000D+00  E= 6.200362D-01  Symmetry=e
-              MO Center= -1.8D-01,  1.2D-01,  4.4D-01, r^2= 2.0D+00
+ Vector   15  Occ=0.000000D+00  E= 6.205936D-01  Symmetry=e
+              MO Center= -1.1D-01,  1.8D-01,  4.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.704176  2 C  py                19     -0.776085  2 C  py         
-    33      0.419187  4 H  s                 34      0.395970  4 H  s          
-    31     -0.347902  3 H  s                 32     -0.328634  3 H  s          
-     8     -0.235115  1 O  py                 4     -0.208553  1 O  py         
-    22      0.174794  2 C  px                26     -0.125798  2 C  dxy        
+    23      1.699049  2 C  py                19     -0.773774  2 C  py         
+    33      0.444430  4 H  s                 34      0.420400  4 H  s          
+    31     -0.273332  3 H  s                 32     -0.258553  3 H  s          
+     8     -0.234327  1 O  py                22     -0.221717  2 C  px         
+     4     -0.207896  1 O  py                35     -0.171098  5 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 6.488926D-01  Symmetry=a1
-              MO Center= -6.4D-17,  8.2D-18,  1.3D-01, r^2= 1.4D+00
+ Vector   16  Occ=0.000000D+00  E= 6.496690D-01  Symmetry=a1
+              MO Center= -8.3D-18, -7.2D-18,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.147012  2 C  pz                20     -1.010047  2 C  pz         
-     6      0.586381  1 O  s                 17      0.452077  2 C  s          
-     5     -0.401513  1 O  pz                 2     -0.196918  1 O  s          
-    21     -0.159430  2 C  s                 32     -0.143795  3 H  s          
-    34     -0.143795  4 H  s                 36     -0.143795  5 H  s          
+    24      1.145972  2 C  pz                20     -1.010036  2 C  pz         
+     6      0.584599  1 O  s                 17      0.452293  2 C  s          
+     5     -0.401649  1 O  pz                 2     -0.196700  1 O  s          
+    21     -0.158246  2 C  s                 32     -0.143985  3 H  s          
+    34     -0.143985  4 H  s                 36     -0.143985  5 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 8.597246D-01  Symmetry=e
-              MO Center=  3.7D-01,  1.8D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   17  Occ=0.000000D+00  E= 8.602424D-01  Symmetry=e
+              MO Center=  3.0D-01,  2.8D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.571952  3 H  s                 34     -1.013211  4 H  s          
-    23     -0.987879  2 C  py                31     -0.820483  3 H  s          
-    22     -0.705261  2 C  px                19      0.623689  2 C  py         
-    36     -0.558741  5 H  s                 33      0.528847  4 H  s          
-    18      0.445261  2 C  px                35      0.291636  5 H  s          
+    32      1.593393  3 H  s                 23     -0.868187  2 C  py         
+    22     -0.847479  2 C  px                31     -0.831891  3 H  s          
+    34     -0.813352  4 H  s                 36     -0.780041  5 H  s          
+    19      0.548183  2 C  py                18      0.535108  2 C  px         
+    33      0.424641  4 H  s                 35      0.407250  5 H  s          
 
- Vector   18  Occ=0.000000D+00  E= 8.597246D-01  Symmetry=e
-              MO Center= -3.7D-01, -1.8D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 8.602424D-01  Symmetry=e
+              MO Center= -3.0D-01, -2.8D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.492545  5 H  s                 34     -1.230156  4 H  s          
-    22      0.987879  2 C  px                35     -0.779036  5 H  s          
-    23     -0.705261  2 C  py                33      0.642082  4 H  s          
-    18     -0.623689  2 C  px                19      0.445261  2 C  py         
-    32     -0.262389  3 H  s                 27      0.189827  2 C  dxz        
+    36     -1.389535  5 H  s                 34      1.370303  4 H  s          
+    22     -0.868187  2 C  px                23      0.847479  2 C  py         
+    35      0.725459  5 H  s                 33     -0.715418  4 H  s          
+    18      0.548183  2 C  px                19     -0.535108  2 C  py         
+    27     -0.166927  2 C  dxz               29      0.162946  2 C  dyz        
 
- Vector   19  Occ=0.000000D+00  E= 9.019320D-01  Symmetry=a1
-              MO Center= -2.9D-16,  1.9D-16, -6.4D-01, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 9.019851D-01  Symmetry=a1
+              MO Center= -1.1D-15, -3.2D-17, -6.5D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.577337  1 O  s                  2     -0.862771  1 O  s          
-     9     -0.619046  1 O  pz                 5      0.521211  1 O  pz         
-    24      0.512116  2 C  pz                21      0.450807  2 C  s          
-    31     -0.388749  3 H  s                 33     -0.388749  4 H  s          
-    35     -0.388749  5 H  s                 15     -0.337239  1 O  dzz        
+     6      1.577525  1 O  s                  2     -0.863559  1 O  s          
+     9     -0.623894  1 O  pz                 5      0.524391  1 O  pz         
+    24      0.514753  2 C  pz                21      0.463474  2 C  s          
+    31     -0.384468  3 H  s                 33     -0.384468  4 H  s          
+    35     -0.384468  5 H  s                 15     -0.338042  1 O  dzz        
 
- Vector   20  Occ=0.000000D+00  E= 9.325143D-01  Symmetry=a1
-              MO Center=  8.1D-16,  5.9D-15,  6.3D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 9.329988D-01  Symmetry=a1
+              MO Center= -7.6D-15,  1.8D-15,  6.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.379725  2 C  s                 17     -1.036986  2 C  s          
-    32     -0.869536  3 H  s                 34     -0.869536  4 H  s          
-    36     -0.869536  5 H  s                  9     -0.630163  1 O  pz         
-    31      0.548087  3 H  s                 33      0.548087  4 H  s          
-    35      0.548087  5 H  s                 20     -0.484801  2 C  pz         
+    21      2.375597  2 C  s                 17     -1.036268  2 C  s          
+    32     -0.869188  3 H  s                 34     -0.869188  4 H  s          
+    36     -0.869188  5 H  s                  9     -0.626156  1 O  pz         
+    31      0.550943  3 H  s                 33      0.550943  4 H  s          
+    35      0.550943  5 H  s                 20     -0.484420  2 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 1.075442D+00  Symmetry=a1
-              MO Center= -2.3D-15,  2.3D-15,  4.1D-01, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.075906D+00  Symmetry=a1
+              MO Center=  1.5D-15, -2.1D-14,  4.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      3.515368  2 C  s                 17     -1.629617  2 C  s          
-    24      1.161956  2 C  pz                32     -0.885285  3 H  s          
-    34     -0.885285  4 H  s                 36     -0.885285  5 H  s          
-     9      0.672241  1 O  pz                 6      0.517478  1 O  s          
-     5     -0.428054  1 O  pz                31     -0.304174  3 H  s          
+    21      3.516315  2 C  s                 17     -1.629994  2 C  s          
+    24      1.163065  2 C  pz                32     -0.885665  3 H  s          
+    34     -0.885665  4 H  s                 36     -0.885665  5 H  s          
+     9      0.671708  1 O  pz                 6      0.519631  1 O  s          
+     5     -0.427279  1 O  pz                31     -0.304379  3 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.076380D+00  Symmetry=e
-              MO Center= -1.4D-02,  1.6D-02, -8.4D-01, r^2= 1.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.076160D+00  Symmetry=e
+              MO Center=  1.7D-02,  1.3D-02, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.251074  1 O  py                 4     -0.949433  1 O  py         
-    23     -0.732361  2 C  py                34     -0.193852  4 H  s          
-    33     -0.139290  4 H  s                 32      0.137743  3 H  s          
-    26      0.119187  2 C  dxy               14     -0.113464  1 O  dyz        
-    31      0.098974  3 H  s                 19      0.089028  2 C  py         
+     7      0.936264  1 O  px                 8     -0.830664  1 O  py         
+     3     -0.710460  1 O  px                 4      0.630329  1 O  py         
+    22     -0.548458  2 C  px                23      0.486598  2 C  py         
+    36     -0.178664  5 H  s                 34      0.166745  4 H  s          
+    35     -0.128126  5 H  s                 33      0.119579  4 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 1.076380D+00  Symmetry=e
-              MO Center=  1.4D-02, -1.6D-02, -8.4D-01, r^2= 1.4D+00
+ Vector   23  Occ=0.000000D+00  E= 1.076160D+00  Symmetry=e
+              MO Center= -1.7D-02, -1.3D-02, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.251074  1 O  px                 3     -0.949433  1 O  px         
-    22     -0.732361  2 C  px                36     -0.191447  5 H  s          
-    32      0.144315  3 H  s                 35     -0.137562  5 H  s          
-    26      0.124873  2 C  dxy               12     -0.113464  1 O  dxz        
-    31      0.103696  3 H  s                 18      0.089028  2 C  px         
+     8      0.936264  1 O  py                 7      0.830664  1 O  px         
+     4     -0.710460  1 O  py                 3     -0.630329  1 O  px         
+    23     -0.548458  2 C  py                22     -0.486598  2 C  px         
+    32      0.199422  3 H  s                 26      0.171981  2 C  dxy        
+    31      0.143013  3 H  s                 34     -0.110033  4 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 1.535531D+00  Symmetry=a1
-              MO Center=  2.9D-16,  5.2D-17, -1.6D-01, r^2= 2.1D+00
+ Vector   24  Occ=0.000000D+00  E= 1.535894D+00  Symmetry=a1
+              MO Center=  1.1D-15,  1.3D-15, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.404278  1 O  s                 21     -4.116970  2 C  s          
-     9      1.733189  1 O  pz                 2     -1.497913  1 O  s          
-    24      0.987954  2 C  pz                17      0.816932  2 C  s          
-    15     -0.600987  1 O  dzz               32      0.372793  3 H  s          
-    34      0.372793  4 H  s                 36      0.372793  5 H  s          
+     6      4.406745  1 O  s                 21     -4.119219  2 C  s          
+     9      1.733835  1 O  pz                 2     -1.498110  1 O  s          
+    24      0.988991  2 C  pz                17      0.816543  2 C  s          
+    15     -0.600886  1 O  dzz               32      0.372804  3 H  s          
+    34      0.372804  4 H  s                 36      0.372804  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.599319D+00  Symmetry=e
-              MO Center= -5.1D-03, -8.8D-03,  5.6D-02, r^2= 1.0D+00
+ Vector   25  Occ=0.000000D+00  E= 1.599718D+00  Symmetry=e
+              MO Center=  1.0D-02,  1.4D-03,  5.6D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      0.848285  2 C  dxy               27     -0.796981  2 C  dxz        
-    12      0.638723  1 O  dxz               29     -0.609054  2 C  dyz        
-    14      0.488113  1 O  dyz               11      0.305494  1 O  dxy        
-    32     -0.181104  3 H  s                 18     -0.139298  2 C  px         
-    22      0.136938  2 C  px                31      0.118719  3 H  s          
+    27      0.898571  2 C  dxz               12     -0.720524  1 O  dxz        
+    29     -0.444608  2 C  dyz               25      0.405402  2 C  dxx        
+    28     -0.405402  2 C  dyy               14      0.356511  1 O  dyz        
+    26     -0.274033  2 C  dxy               36     -0.179326  5 H  s          
+    18      0.157348  2 C  px                22     -0.154608  2 C  px         
 
- Vector   26  Occ=0.000000D+00  E= 1.599319D+00  Symmetry=e
-              MO Center=  5.1D-03,  8.8D-03,  5.6D-02, r^2= 1.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.599718D+00  Symmetry=e
+              MO Center= -1.0D-02, -1.4D-03,  5.6D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.796981  2 C  dyz               14     -0.638723  1 O  dyz        
-    27     -0.609054  2 C  dxz               12      0.488113  1 O  dxz        
-    25     -0.424142  2 C  dxx               28      0.424142  2 C  dyy        
-    34     -0.168944  4 H  s                 10     -0.152747  1 O  dxx        
-    13      0.152747  1 O  dyy               36      0.144738  5 H  s          
+    29      0.898571  2 C  dyz               26     -0.810805  2 C  dxy        
+    14     -0.720524  1 O  dyz               27      0.444608  2 C  dxz        
+    12     -0.356511  1 O  dxz               11     -0.292748  1 O  dxy        
+    32      0.173260  3 H  s                 19      0.157348  2 C  py         
+    23     -0.154608  2 C  py                25     -0.137017  2 C  dxx        
 
- Vector   27  Occ=0.000000D+00  E= 1.879304D+00  Symmetry=e
-              MO Center=  3.0D-03,  1.1D-03, -5.4D-01, r^2= 9.9D-01
+ Vector   27  Occ=0.000000D+00  E= 1.879289D+00  Symmetry=e
+              MO Center=  2.5D-03,  2.0D-03, -5.4D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.711468  1 O  dxx               13     -0.711468  1 O  dyy        
-    12      0.396500  1 O  dxz               27     -0.368376  2 C  dxz        
-    11     -0.318491  1 O  dxy               35     -0.319611  5 H  s          
-    22     -0.316924  2 C  px                25      0.277053  2 C  dxx        
-    28     -0.277053  2 C  dyy               14     -0.251467  1 O  dyz        
+    10      0.727923  1 O  dxx               13     -0.727923  1 O  dyy        
+    12      0.351292  1 O  dxz               27     -0.326405  2 C  dxz        
+    14     -0.311667  1 O  dyz               35     -0.299323  5 H  s          
+    29      0.289587  2 C  dyz               25      0.282752  2 C  dxx        
+    28     -0.282752  2 C  dyy               22     -0.280568  2 C  px         
 
- Vector   28  Occ=0.000000D+00  E= 1.879304D+00  Symmetry=e
-              MO Center= -3.0D-03, -1.1D-03, -5.4D-01, r^2= 9.9D-01
+ Vector   28  Occ=0.000000D+00  E= 1.879289D+00  Symmetry=e
+              MO Center= -2.5D-03, -2.0D-03, -5.4D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.422935  1 O  dxy               26      0.554106  2 C  dxy        
-    14     -0.396500  1 O  dyz               29      0.368376  2 C  dyz        
-    31     -0.326821  3 H  s                 23      0.316924  2 C  py         
-    12     -0.251467  1 O  dxz               27      0.233631  2 C  dxz        
-    33      0.226761  4 H  s                 22      0.200999  2 C  px         
+    11      1.455846  1 O  dxy               26      0.565504  2 C  dxy        
+    14     -0.351292  1 O  dyz               31     -0.334099  3 H  s          
+    29      0.326405  2 C  dyz               12     -0.311667  1 O  dxz        
+    27      0.289587  2 C  dxz               23      0.280568  2 C  py         
+    22      0.248921  2 C  px                33      0.184343  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 2.185641D+00  Symmetry=e
-              MO Center= -4.3D-02, -6.1D-02,  4.9D-02, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 2.186176D+00  Symmetry=e
+              MO Center= -5.0D-02, -5.5D-02,  5.0D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.731202  2 C  dxx               28     -0.731202  2 C  dyy        
-    14     -0.546544  1 O  dyz               33      0.487484  4 H  s          
-    12      0.461113  1 O  dxz               10     -0.440748  1 O  dxx        
-    13      0.440748  1 O  dyy               35     -0.441988  5 H  s          
-    23      0.381717  2 C  py                22     -0.322050  2 C  px         
+    25      0.733908  2 C  dxx               28     -0.733908  2 C  dyy        
+    14     -0.517326  1 O  dyz               12      0.493967  1 O  dxz        
+    33      0.472668  4 H  s                 35     -0.460227  5 H  s          
+    10     -0.441845  1 O  dxx               13      0.441845  1 O  dyy        
+    23      0.361398  2 C  py                22     -0.345080  2 C  px         
 
- Vector   30  Occ=0.000000D+00  E= 2.185641D+00  Symmetry=e
-              MO Center=  4.3D-02,  6.1D-02,  4.9D-02, r^2= 1.2D+00
+ Vector   30  Occ=0.000000D+00  E= 2.186176D+00  Symmetry=e
+              MO Center=  5.0D-02,  5.5D-02,  5.0D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.462404  2 C  dxy               11     -0.881496  1 O  dxy        
-    12     -0.546544  1 O  dxz               31     -0.536631  3 H  s          
-    14     -0.461113  1 O  dyz               22      0.381717  2 C  px         
-    23      0.322050  2 C  py                35      0.307716  5 H  s          
-    33      0.228915  4 H  s                  7     -0.222830  1 O  px         
+    26      1.467816  2 C  dxy               11     -0.883690  1 O  dxy        
+    31     -0.538607  3 H  s                 12     -0.517326  1 O  dxz        
+    14     -0.493967  1 O  dyz               22      0.361398  2 C  px         
+    23      0.345080  2 C  py                35      0.280078  5 H  s          
+    33      0.258529  4 H  s                  7     -0.211041  1 O  px         
 
- Vector   31  Occ=0.000000D+00  E= 2.225465D+00  Symmetry=a1
-              MO Center=  1.2D-17, -6.1D-17,  3.0D-01, r^2= 9.4D-01
+ Vector   31  Occ=0.000000D+00  E= 2.226564D+00  Symmetry=a1
+              MO Center= -3.8D-17, -1.3D-16,  3.0D-01, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.921384  2 C  dzz               25     -0.562163  2 C  dxx        
-    28     -0.562163  2 C  dyy                5     -0.514996  1 O  pz         
-    24     -0.479372  2 C  pz                 2     -0.397661  1 O  s          
-     9      0.289151  1 O  pz                31      0.203208  3 H  s          
-    33      0.203208  4 H  s                 35      0.203208  5 H  s          
+    30      0.921739  2 C  dzz               25     -0.562456  2 C  dxx        
+    28     -0.562456  2 C  dyy                5     -0.515473  1 O  pz         
+    24     -0.479125  2 C  pz                 2     -0.398367  1 O  s          
+     9      0.289675  1 O  pz                31      0.203260  3 H  s          
+    33      0.203260  4 H  s                 35      0.203260  5 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.578574D+00  Symmetry=e
-              MO Center= -1.3D-03,  5.7D-03, -8.7D-02, r^2= 1.3D+00
+ Vector   32  Occ=0.000000D+00  E= 2.579301D+00  Symmetry=e
+              MO Center= -3.7D-04, -5.9D-03, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.575353  2 C  dxz               12      1.444376  1 O  dxz        
-    29      0.448392  2 C  dyz               14      0.411112  1 O  dyz        
-    26      0.346164  2 C  dxy                7      0.321361  1 O  px         
-    31     -0.298448  3 H  s                 35      0.293154  5 H  s          
-    32      0.240597  3 H  s                 36     -0.236330  5 H  s          
+    29      1.493408  2 C  dyz               14      1.368925  1 O  dyz        
+    27     -0.674450  2 C  dxz               12     -0.618231  1 O  dxz        
+    33      0.337153  4 H  s                  8      0.304737  1 O  py         
+    34     -0.271850  4 H  s                 23     -0.221268  2 C  py         
+    35     -0.216416  5 H  s                 25      0.185328  2 C  dxx        
 
- Vector   33  Occ=0.000000D+00  E= 2.578574D+00  Symmetry=e
-              MO Center=  1.3D-03, -5.7D-03, -8.7D-02, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.579301D+00  Symmetry=e
+              MO Center=  3.7D-04,  5.9D-03, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.575353  2 C  dyz               14      1.444376  1 O  dyz        
-    27     -0.448392  2 C  dxz               12     -0.411112  1 O  dxz        
-    33      0.341562  4 H  s                  8      0.321361  1 O  py         
-    34     -0.275354  4 H  s                 23     -0.233344  2 C  py         
-    26      0.192768  2 C  dxy               35     -0.175365  5 H  s          
+    27      1.493408  2 C  dxz               12      1.368925  1 O  dxz        
+    29      0.674450  2 C  dyz               14      0.618231  1 O  dyz        
+    26      0.370657  2 C  dxy               31     -0.319603  3 H  s          
+     7      0.304737  1 O  px                35      0.264363  5 H  s          
+    32      0.257699  3 H  s                 22     -0.221268  2 C  px         
 
- Vector   34  Occ=0.000000D+00  E= 2.907746D+00  Symmetry=a1
-              MO Center= -9.1D-19,  1.4D-17, -5.3D-01, r^2= 1.2D+00
+ Vector   34  Occ=0.000000D+00  E= 2.908318D+00  Symmetry=a1
+              MO Center= -3.2D-17,  1.8D-17, -5.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.579781  1 O  s                  9      1.557329  1 O  pz         
-    21     -1.564102  2 C  s                 15      1.295195  1 O  dzz        
-    20      1.037532  2 C  pz                30     -0.819816  2 C  dzz        
-     2     -0.777209  1 O  s                 24      0.775072  2 C  pz         
-    17     -0.725673  2 C  s                 10     -0.679726  1 O  dxx        
+     6      2.581257  1 O  s                  9      1.558262  1 O  pz         
+    21     -1.564150  2 C  s                 15      1.296008  1 O  dzz        
+    20      1.038744  2 C  pz                30     -0.819904  2 C  dzz        
+     2     -0.777192  1 O  s                 24      0.775165  2 C  pz         
+    17     -0.726944  2 C  s                 10     -0.679825  1 O  dxx        
 
- Vector   35  Occ=0.000000D+00  E= 3.724384D+00  Symmetry=a1
-              MO Center=  1.1D-17, -1.6D-17, -8.2D-01, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 3.724652D+00  Symmetry=a1
+              MO Center=  1.5D-17,  5.5D-17, -8.2D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.526448  1 O  s                 10     -1.698393  1 O  dxx        
-    13     -1.698393  1 O  dyy               21     -1.533552  2 C  s          
-    15     -1.407802  1 O  dzz                9      0.952070  1 O  pz         
-    24      0.796723  2 C  pz                 1     -0.491906  1 O  s          
-    17      0.329786  2 C  s                  5     -0.203329  1 O  pz         
+     6      4.529231  1 O  s                 10     -1.698683  1 O  dxx        
+    13     -1.698683  1 O  dyy               21     -1.535868  2 C  s          
+    15     -1.408251  1 O  dzz                9      0.952807  1 O  pz         
+    24      0.797412  2 C  pz                 1     -0.492009  1 O  s          
+    17      0.328492  2 C  s                  5     -0.203535  1 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.239930D+00  Symmetry=a1
-              MO Center= -4.5D-17,  1.0D-16,  5.4D-01, r^2= 8.5D-01
+ Vector   36  Occ=0.000000D+00  E= 4.240392D+00  Symmetry=a1
+              MO Center=  1.4D-16,  7.0D-17,  5.4D-01, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.885776  2 C  s                 30     -2.131581  2 C  dzz        
-    21      2.076918  2 C  s                 25     -1.804930  2 C  dxx        
-    28     -1.804930  2 C  dyy               15      0.528025  1 O  dzz        
-    16     -0.482882  2 C  s                 32     -0.484596  3 H  s          
-    34     -0.484596  4 H  s                 36     -0.484596  5 H  s          
+    17      2.885705  2 C  s                 30     -2.131771  2 C  dzz        
+    21      2.076595  2 C  s                 25     -1.804981  2 C  dxx        
+    28     -1.804981  2 C  dyy               15      0.527386  1 O  dzz        
+    16     -0.482932  2 C  s                 32     -0.484622  3 H  s          
+    34     -0.484622  4 H  s                 36     -0.484622  5 H  s          
 
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.24257511
+ x =  -0.00000000 y =  -0.00000000 z =  -0.24231336
 
  moments of inertia (a.u.)
  ------------------
-          65.226285306719           0.000000000000          -0.000000000000
-           0.000000000000          65.226285306719           0.000000000000
-          -0.000000000000           0.000000000000          11.228643617380
+          65.189822727554           0.000000000000           0.000000000000
+           0.000000000000          65.189822727554           0.000000000000
+           0.000000000000           0.000000000000          11.227978459746
 
      Multipole analysis of the density
      ---------------------------------
@@ -6471,16 +6577,19 @@ task dft optimize
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -1.000000     -9.000000     -9.000000     17.000000
 
-     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      1.054663      0.972040      0.972040     -0.889417
+     1   1 0 0     -0.000000      0.000000      0.000000     -0.000000
+     1   0 1 0     -0.000000      0.000000      0.000000     -0.000000
+     1   0 0 1      1.058074      0.971837      0.971837     -0.885600
 
-     2   2 0 0    -11.700901     -8.635816     -8.635816      5.570731
-     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 2 0    -11.700901     -8.635816     -8.635816      5.570731
-     2   0 1 1      0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2    -14.435928    -25.360574    -25.360574     36.285220
+     2   2 0 0    -11.697824     -8.634112     -8.634112      5.570401
+     2   1 1 0     -0.000000      0.000000      0.000000     -0.000000
+     2   1 0 1     -0.000000      0.000000      0.000000     -0.000000
+     2   0 2 0    -11.697824     -8.634112     -8.634112      5.570401
+     2   0 1 1      0.000000      0.000000      0.000000     -0.000000
+     2   0 0 2    -14.436879    -25.350559    -25.350559     36.264238
+
+
+ Parallel integral file used       4 records with       0 large values
 
 
  Task  times  cpu:        0.3s     wall:        0.3s
@@ -6504,7 +6613,7 @@ task dft optimize
  fixed trust radius                (trust) =   0.300000
  maximum step size to saddle      (sadstp) =   0.100000
  energy precision                  (eprec) =   5.0D-06
- maximum number of steps          (nptopt) =   20
+ maximum number of steps          (nptopt) =   40
  initial hessian option           (inhess) =    0
  line search option               (linopt) =    1
  hessian update option            (modupd) =    1
@@ -6542,11 +6651,11 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000     0.00000000     0.00000000    -0.82573897
-    2 c                    6.0000    -0.00000000    -0.00000000     0.51111238
-    3 h                    1.0000     0.72110187     0.72110187     1.02285941
-    4 h                    1.0000     0.26394160    -0.98504348     1.02285941
-    5 h                    1.0000    -0.98504348     0.26394160     1.02285941
+    1 o                    8.0000    -0.00000000     0.00000000    -0.82538015
+    2 c                    6.0000    -0.00000000    -0.00000000     0.51101400
+    3 h                    1.0000     0.72108052     0.72108052     1.02277260
+    4 h                    1.0000     0.26393379    -0.98501430     1.02277260
+    5 h                    1.0000    -0.98501430     0.26393379     1.02277260
 
       Atomic Mass 
       ----------- 
@@ -6556,13 +6665,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      34.2627651183
+ Effective nuclear repulsion energy (a.u.)      34.2706051033
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -0.8894169873
+    -0.0000000000    -0.0000000000    -0.8855999888
 
       Symmetry information
       --------------------
@@ -6613,29 +6722,16 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.56042039     1.720
-     2   -0.00000000   -0.00000000    0.96586234     2.000
-     3    1.36268495    1.36268495    1.93292402     1.300
-     4    0.49877731   -1.86146226    1.93292402     1.300
-     5   -1.86146226    0.49877731    1.93292402     1.300
+     1   -0.00000000    0.00000000   -1.55974231     1.720
+     2   -0.00000000   -0.00000000    0.96567644     2.000
+     3    1.36264459    1.36264459    1.93275996     1.300
+     4    0.49876254   -1.86140713    1.93275996     1.300
+     5   -1.86140713    0.49876254    1.93275996     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -6646,9 +6742,22 @@ task dft optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       93
- molecular surface =     64.995 angstrom**2
- molecular volume  =     36.555 angstrom**3
+ molecular surface =     64.989 angstrom**2
+ molecular volume  =     36.552 angstrom**3
  G(cav/disp)       =      1.185 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -6666,7 +6775,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -6708,7 +6817,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -6739,64 +6848,75 @@ task dft optimize
     11 e          12 e          13 a1         14 e          15 e       
     16 a1         17 e          18 e          19 a1      
 
-   Time after variat. SCF:      7.5
-   Time prior to 1st pass:      7.5
+   Time after variat. SCF:      4.4
+   Time prior to 1st pass:      4.4
+
+ #quartets = 6.628D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3cona_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120111
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
 
  Grid_pts file          = ./h3cona_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     13        Max. recs in file   = 506625431
+ Max. records in memory =      7        Max. recs in file   =    640547
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      125.12           125121400
-          Stack Space remaining (MW):      208.70           208704204
+           Heap Space remaining (MW):       12.82            12821548
+          Stack Space remaining (MW):       13.11            13106860
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.0676633137 -1.49D+02  1.63D-02  9.93D-03     7.6
- d= 0,ls=0.0,diis     2   -115.0684326221 -7.69D-04  5.28D-03  2.27D-02     7.7
- d= 0,ls=0.0,diis     3   -115.0710629158 -2.63D-03  7.04D-04  6.08D-04     7.8
- d= 0,ls=0.0,diis     4   -115.0711145144 -5.16D-05  2.08D-04  9.53D-05     7.9
- d= 0,ls=0.0,diis     5   -115.0711238172 -9.30D-06  5.89D-05  1.08D-05     8.0
- d= 0,ls=0.0,diis     6   -115.0711251310 -1.31D-06  3.85D-06  1.90D-08     8.1
- d= 0,ls=0.0,diis     7   -115.0711251329 -1.90D-09  5.09D-07  5.65D-10     8.2
+ d= 0,ls=0.0,diis     1   -115.0675938155 -1.49D+02  1.65D-02  1.02D-02     4.6
+ d= 0,ls=0.0,diis     2   -115.0683776420 -7.84D-04  5.35D-03  2.32D-02     4.6
+ d= 0,ls=0.0,diis     3   -115.0710741358 -2.70D-03  7.14D-04  6.20D-04     4.7
+ d= 0,ls=0.0,diis     4   -115.0711270611 -5.29D-05  2.09D-04  9.54D-05     4.7
+ d= 0,ls=0.0,diis     5   -115.0711363398 -9.28D-06  6.02D-05  1.11D-05     4.7
+ d= 0,ls=0.0,diis     6   -115.0711376964 -1.36D-06  3.96D-06  1.98D-08     4.8
+ d= 0,ls=0.0,diis     7   -115.0711376984 -1.98D-09  5.20D-07  5.83D-10     4.8
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      125.12           125121400
-          Stack Space remaining (MW):      208.70           208704204
+           Heap Space remaining (MW):       12.82            12821548
+          Stack Space remaining (MW):       13.11            13106860
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -115.1918348388 -1.21D-01  1.18D-02  6.18D-03     8.3
- d= 0,ls=0.0,diis     2   -115.1935034056 -1.67D-03  1.93D-03  8.88D-03     8.4
- d= 0,ls=0.0,diis     3   -115.1943532240 -8.50D-04  5.22D-04  1.92D-04     8.5
- d= 0,ls=0.0,diis     4   -115.1943588143 -5.59D-06  1.71D-04  6.28D-05     8.7
- d= 0,ls=0.0,diis     5   -115.1943575457  1.27D-06  4.42D-05  7.67D-06     8.8
- d= 0,ls=0.0,diis     6   -115.1943600973 -2.55D-06  3.51D-06  2.00D-08     8.9
- d= 0,ls=0.0,diis     7   -115.1943600121  8.53D-08  3.74D-07  3.02D-10     9.0
+ d= 0,ls=0.0,diis     1   -115.1893200682 -1.18D-01  1.19D-02  6.37D-03     4.9
+ d= 0,ls=0.0,diis     2   -115.1912981666 -1.98D-03  1.96D-03  9.14D-03     4.9
+ d= 0,ls=0.0,diis     3   -115.1921417700 -8.44D-04  5.27D-04  2.01D-04     5.0
+ d= 0,ls=0.0,diis     4   -115.1921566577 -1.49D-05  1.72D-04  6.19D-05     5.0
+ d= 0,ls=0.0,diis     5   -115.1921626732 -6.02D-06  4.48D-05  8.04D-06     5.0
+ d= 0,ls=0.0,diis     6   -115.1921636306 -9.57D-07  3.66D-06  2.05D-08     5.1
 
 
-         Total DFT energy =     -115.194360012057
-      One electron energy =     -234.538878463031
-           Coulomb energy =       96.264367622310
-    Exchange-Corr. energy =      -15.404415290958
- Nuclear repulsion energy =       34.262765118270
+         Total DFT energy =     -115.192163630551
+      One electron energy =     -234.551829381914
+           Coulomb energy =       96.273427587377
+    Exchange-Corr. energy =      -15.404823163869
+ Nuclear repulsion energy =       34.270605103316
 
-             COSMO energy =        4.221801001353
+             COSMO energy =        4.220456224540
 
- Numeric. integr. density =       17.999998271259
+ Numeric. integr. density =       17.999998274289
 
-     Total iterative time =      1.5s
+     Total iterative time =      0.7s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -115.071125132897
-                 sol phase energy =      -115.194360012057
- (electrostatic) solvation energy =         0.123234879160 (   77.33 kcal/mol)
+                 gas phase energy =      -115.071137698358
+                 sol phase energy =      -115.192163630551
+ (electrostatic) solvation energy =         0.121025932192 (   75.94 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -6811,368 +6931,368 @@ task dft optimize
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.898538D+01  Symmetry=a1
-              MO Center=  7.3D-20,  1.1D-19, -8.3D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.898525D+01  Symmetry=a1
+              MO Center= -2.4D-23, -2.2D-23, -8.3D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.992892  1 O  s                  2      0.026028  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.017898D+01  Symmetry=a1
-              MO Center= -1.7D-17, -4.1D-18,  5.1D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.017844D+01  Symmetry=a1
+              MO Center=  1.0D-17, -4.6D-18,  5.1D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.992980  2 C  s                 17      0.048302  2 C  s          
+    16      0.992980  2 C  s                 17      0.048305  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-8.610755D-01  Symmetry=a1
-              MO Center= -4.3D-16, -5.8D-16, -4.3D-01, r^2= 6.4D-01
+ Vector    3  Occ=2.000000D+00  E=-8.610453D-01  Symmetry=a1
+              MO Center= -5.3D-19, -3.9D-19, -4.3D-01, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.413566  1 O  s                  6      0.414305  1 O  s          
-    17      0.215281  2 C  s                  1     -0.192462  1 O  s          
-    20     -0.136909  2 C  pz                 5      0.128718  1 O  pz         
-    21      0.128984  2 C  s                 16     -0.112894  2 C  s          
-     9      0.037998  1 O  pz                31      0.037316  3 H  s          
+     2      0.413626  1 O  s                  6      0.414648  1 O  s          
+    17      0.215185  2 C  s                  1     -0.192531  1 O  s          
+    20     -0.137057  2 C  pz                 5      0.128736  1 O  pz         
+    21      0.128615  2 C  s                 16     -0.112830  2 C  s          
+     9      0.037946  1 O  pz                31      0.037242  3 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.813835D-01  Symmetry=a1
-              MO Center= -1.4D-17, -7.4D-18,  6.3D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-5.808936D-01  Symmetry=a1
+              MO Center= -4.0D-15,  1.5D-15,  6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.310305  2 C  s                 21      0.296640  2 C  s          
-     6     -0.281604  1 O  s                  2     -0.205641  1 O  s          
-    20      0.206608  2 C  pz                16     -0.154605  2 C  s          
-    31      0.147362  3 H  s                 33      0.147362  4 H  s          
-    35      0.147362  5 H  s                  1      0.096430  1 O  s          
+    17      0.310425  2 C  s                 21      0.296656  2 C  s          
+     6     -0.281344  1 O  s                  2     -0.205444  1 O  s          
+    20      0.206465  2 C  pz                16     -0.154668  2 C  s          
+    31      0.147344  3 H  s                 33      0.147344  4 H  s          
+    35      0.147344  5 H  s                  1      0.096344  1 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-3.638557D-01  Symmetry=e
-              MO Center= -2.0D-01, -3.7D-02,  5.4D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-3.633738D-01  Symmetry=e
+              MO Center=  1.3D-01,  1.6D-01,  5.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.372194  2 C  px                36     -0.233468  5 H  s          
-    35     -0.229832  5 H  s                 19     -0.196315  2 C  py         
-     3      0.176784  1 O  px                22      0.173028  2 C  px         
-    34      0.162706  4 H  s                 33      0.160172  4 H  s          
-     7      0.107014  1 O  px                 4     -0.093245  1 O  py         
+    18      0.311980  2 C  px                19      0.282314  2 C  py         
+    32      0.238851  3 H  s                 31      0.235241  3 H  s          
+     3      0.148670  1 O  px                22      0.144928  2 C  px         
+     4      0.134533  1 O  py                23      0.131146  2 C  py         
+    36     -0.129751  5 H  s                 35     -0.127790  5 H  s          
 
- Vector    6  Occ=2.000000D+00  E=-3.638557D-01  Symmetry=e
-              MO Center=  2.0D-01,  3.7D-02,  5.4D-01, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-3.633738D-01  Symmetry=e
+              MO Center= -1.3D-01, -1.6D-01,  5.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.372194  2 C  py                32      0.228731  3 H  s          
-    31      0.225169  3 H  s                 18      0.196315  2 C  px         
-     4      0.176784  1 O  py                34     -0.175648  4 H  s          
-    23      0.173028  2 C  py                33     -0.172912  4 H  s          
-     8      0.107014  1 O  py                 3      0.093245  1 O  px         
+    19      0.311980  2 C  py                18     -0.282314  2 C  px         
+    34     -0.212812  4 H  s                 33     -0.209596  4 H  s          
+    36      0.200889  5 H  s                 35      0.197853  5 H  s          
+     4      0.148670  1 O  py                23      0.144928  2 C  py         
+     3     -0.134533  1 O  px                22     -0.131146  2 C  px         
 
- Vector    7  Occ=2.000000D+00  E=-3.086238D-01  Symmetry=a1
-              MO Center=  1.8D-15, -9.7D-16, -6.0D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-3.085264D-01  Symmetry=a1
+              MO Center=  2.3D-15, -2.5D-15, -6.0D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.483512  1 O  pz                 6     -0.449284  1 O  s          
-    20     -0.356003  2 C  pz                 9      0.297745  1 O  pz         
-    21      0.136974  2 C  s                  2     -0.128044  1 O  s          
-    24     -0.122032  2 C  pz                17      0.109971  2 C  s          
-    32     -0.084527  3 H  s                 34     -0.084527  4 H  s          
+     5      0.483658  1 O  pz                 6     -0.449231  1 O  s          
+    20     -0.355979  2 C  pz                 9      0.297882  1 O  pz         
+    21      0.136618  2 C  s                  2     -0.127734  1 O  s          
+    24     -0.121770  2 C  pz                17      0.109826  2 C  s          
+    32     -0.084550  3 H  s                 34     -0.084550  4 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-1.447025D-01  Symmetry=e
-              MO Center= -9.0D-02, -3.0D-02, -4.4D-01, r^2= 1.5D+00
+ Vector    8  Occ=2.000000D+00  E=-1.446130D-01  Symmetry=e
+              MO Center=  8.6D-02,  4.2D-02, -4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.484305  1 O  px                 7      0.409159  1 O  px         
-    36      0.340798  5 H  s                  4     -0.299635  1 O  py         
-    34     -0.259196  4 H  s                  8     -0.253143  1 O  py         
-    35      0.161180  5 H  s                 33     -0.122586  4 H  s          
-    32     -0.081602  3 H  s                 18     -0.077490  2 C  px         
+     4      0.462602  1 O  py                 8      0.391194  1 O  py         
+    32     -0.350803  3 H  s                  3      0.331665  1 O  px         
+     7      0.280469  1 O  px                34      0.225484  4 H  s          
+    31     -0.166273  3 H  s                 36      0.125319  5 H  s          
+    33      0.106875  4 H  s                 19     -0.074563  2 C  py         
 
- Vector    9  Occ=2.000000D+00  E=-1.447025D-01  Symmetry=e
-              MO Center=  9.0D-02,  3.0D-02, -4.4D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-1.446130D-01  Symmetry=e
+              MO Center= -8.6D-02, -4.2D-02, -4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.484305  1 O  py                 8      0.409159  1 O  py         
-    32     -0.346406  3 H  s                  3      0.299635  1 O  px         
-     7      0.253143  1 O  px                34      0.243873  4 H  s          
-    31     -0.163832  3 H  s                 33      0.115339  4 H  s          
-    36      0.102534  5 H  s                 19     -0.077490  2 C  py         
+     3      0.462602  1 O  px                 7      0.391194  1 O  px         
+     4     -0.331665  1 O  py                36      0.332719  5 H  s          
+     8     -0.280469  1 O  py                34     -0.274889  4 H  s          
+    35      0.157702  5 H  s                 33     -0.130292  4 H  s          
+    18     -0.074563  2 C  px                22      0.060824  2 C  px         
 
- Vector   10  Occ=0.000000D+00  E= 1.307118D-01  Symmetry=a1
-              MO Center= -3.0D-15, -1.6D-15,  1.1D+00, r^2= 3.3D+00
+ Vector   10  Occ=0.000000D+00  E= 1.313008D-01  Symmetry=a1
+              MO Center=  1.1D-15,  4.1D-15,  1.1D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.207147  2 C  s                 32     -1.145878  3 H  s          
-    34     -1.145878  4 H  s                 36     -1.145878  5 H  s          
-    24      0.775082  2 C  pz                20      0.221841  2 C  pz         
-    17      0.159574  2 C  s                 16     -0.143171  2 C  s          
-     6      0.063902  1 O  s                  5     -0.056979  1 O  pz         
+    21      2.209342  2 C  s                 32     -1.145930  3 H  s          
+    34     -1.145930  4 H  s                 36     -1.145930  5 H  s          
+    24      0.772760  2 C  pz                20      0.221845  2 C  pz         
+    17      0.159457  2 C  s                 16     -0.143236  2 C  s          
+     6      0.061069  1 O  s                  9     -0.058218  1 O  pz         
 
- Vector   11  Occ=0.000000D+00  E= 2.057012D-01  Symmetry=e
-              MO Center= -4.1D-01, -2.2D-02,  8.7D-01, r^2= 2.8D+00
+ Vector   11  Occ=0.000000D+00  E= 2.062250D-01  Symmetry=e
+              MO Center= -2.6D-01,  3.2D-01,  8.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.607319  5 H  s                 22      1.140077  2 C  px         
-    34     -1.024110  4 H  s                 32     -0.583209  3 H  s          
-    23     -0.507579  2 C  py                18      0.436862  2 C  px         
-     7     -0.307979  1 O  px                19     -0.194497  2 C  py         
-     3     -0.155135  1 O  px                 8      0.137117  1 O  py         
+    36      1.549342  5 H  s                 22      1.246974  2 C  px         
+    32     -1.206893  3 H  s                 18      0.477473  2 C  px         
+    34     -0.342449  4 H  s                  7     -0.336884  1 O  px         
+     3     -0.169322  1 O  px                23      0.062192  2 C  py         
+    35      0.051675  5 H  s                 31     -0.040253  3 H  s          
 
- Vector   12  Occ=0.000000D+00  E= 2.057012D-01  Symmetry=e
-              MO Center=  4.1D-01,  2.2D-02,  8.7D-01, r^2= 2.8D+00
+ Vector   12  Occ=0.000000D+00  E= 2.062250D-01  Symmetry=e
+              MO Center=  2.6D-01, -3.2D-01,  8.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.519257  3 H  s                 34     -1.264702  4 H  s          
-    23     -1.140077  2 C  py                22     -0.507579  2 C  px         
-    19     -0.436862  2 C  py                 8      0.307979  1 O  py         
-    36     -0.254554  5 H  s                 18     -0.194497  2 C  px         
-     4      0.155135  1 O  py                 7      0.137117  1 O  px         
+    34      1.591313  4 H  s                 23      1.246974  2 C  py         
+    32     -1.092226  3 H  s                 36     -0.499087  5 H  s          
+    19      0.477473  2 C  py                 8     -0.336884  1 O  py         
+     4     -0.169322  1 O  py                22     -0.062192  2 C  px         
+    33      0.053075  4 H  s                 31     -0.036429  3 H  s          
 
- Vector   13  Occ=0.000000D+00  E= 2.534268D-01  Symmetry=a1
-              MO Center= -3.9D-16, -2.2D-15,  4.4D-01, r^2= 2.4D+00
+ Vector   13  Occ=0.000000D+00  E= 2.540037D-01  Symmetry=a1
+              MO Center=  1.1D-15,  4.4D-16,  4.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.754201  1 O  s                 24      1.726702  2 C  pz         
-    21     -1.407082  2 C  s                  9      0.943789  1 O  pz         
-     5      0.254222  1 O  pz                20      0.130174  2 C  pz         
-     1     -0.107331  1 O  s                  2      0.093474  1 O  s          
-    16      0.075834  2 C  s                 10     -0.061516  1 O  dxx        
+     6      1.755110  1 O  s                 24      1.728179  2 C  pz         
+    21     -1.405809  2 C  s                  9      0.943765  1 O  pz         
+     5      0.253650  1 O  pz                20      0.130369  2 C  pz         
+     1     -0.107360  1 O  s                  2      0.093814  1 O  s          
+    16      0.075636  2 C  s                 10     -0.061417  1 O  dxx        
 
- Vector   14  Occ=0.000000D+00  E= 6.200362D-01  Symmetry=e
-              MO Center= -2.0D-01, -7.2D-02,  4.4D-01, r^2= 2.0D+00
+ Vector   14  Occ=0.000000D+00  E= 6.205953D-01  Symmetry=e
+              MO Center= -1.9D-01,  9.2D-02,  4.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.444705  2 C  py                22      0.920649  2 C  px         
-    19     -0.657921  2 C  py                31     -0.437959  3 H  s          
-    18     -0.419265  2 C  px                32     -0.413702  3 H  s          
-    33      0.303012  4 H  s                 34      0.286229  4 H  s          
-     8     -0.199317  1 O  py                 4     -0.176800  1 O  py         
+    23      1.689271  2 C  py                19     -0.769323  2 C  py         
+    33      0.407516  4 H  s                 34      0.385485  4 H  s          
+    31     -0.365617  3 H  s                 32     -0.345851  3 H  s          
+    22      0.286857  2 C  px                 8     -0.232977  1 O  py         
+     4     -0.206701  1 O  py                26     -0.132244  2 C  dxy        
 
- Vector   15  Occ=0.000000D+00  E= 6.200362D-01  Symmetry=e
-              MO Center=  2.0D-01,  7.2D-02,  4.4D-01, r^2= 2.0D+00
+ Vector   15  Occ=0.000000D+00  E= 6.205953D-01  Symmetry=e
+              MO Center=  1.9D-01, -9.2D-02,  4.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.444705  2 C  px                23     -0.920649  2 C  py         
-    18     -0.657921  2 C  px                35      0.427800  5 H  s          
-    19      0.419265  2 C  py                36      0.404106  5 H  s          
-    33     -0.330768  4 H  s                 34     -0.312448  4 H  s          
-     7     -0.199317  1 O  px                 3     -0.176800  1 O  px         
+    22      1.689271  2 C  px                18     -0.769323  2 C  px         
+    35      0.446369  5 H  s                 36      0.422237  5 H  s          
+    23     -0.286857  2 C  py                31     -0.259470  3 H  s          
+    32     -0.245442  3 H  s                  7     -0.232977  1 O  px         
+     3     -0.206701  1 O  px                33     -0.186899  4 H  s          
 
- Vector   16  Occ=0.000000D+00  E= 6.488928D-01  Symmetry=a1
-              MO Center=  8.1D-16,  1.2D-15,  1.3D-01, r^2= 1.4D+00
+ Vector   16  Occ=0.000000D+00  E= 6.496699D-01  Symmetry=a1
+              MO Center=  1.2D-18, -5.1D-17,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.147012  2 C  pz                20     -1.010047  2 C  pz         
-     6      0.586380  1 O  s                 17      0.452076  2 C  s          
-     5     -0.401512  1 O  pz                 2     -0.196918  1 O  s          
-    21     -0.159428  2 C  s                 32     -0.143796  3 H  s          
-    34     -0.143796  4 H  s                 36     -0.143796  5 H  s          
+    24      1.145969  2 C  pz                20     -1.010035  2 C  pz         
+     6      0.584600  1 O  s                 17      0.452300  2 C  s          
+     5     -0.401649  1 O  pz                 2     -0.196700  1 O  s          
+    21     -0.158264  2 C  s                 32     -0.143979  3 H  s          
+    34     -0.143979  4 H  s                 36     -0.143979  5 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 8.597245D-01  Symmetry=e
-              MO Center= -3.9D-01, -1.3D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   17  Occ=0.000000D+00  E= 8.602448D-01  Symmetry=e
+              MO Center=  1.8D-01, -3.7D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.528232  5 H  s                 34     -1.155641  4 H  s          
-    22      1.035155  2 C  px                35     -0.797663  5 H  s          
-    18     -0.653537  2 C  px                23     -0.633839  2 C  py         
-    33      0.603188  4 H  s                 19      0.400170  2 C  py         
-    32     -0.372591  3 H  s                 27      0.198912  2 C  dxz        
+    34      1.586416  4 H  s                 23      1.196279  2 C  py         
+    32     -0.923246  3 H  s                 33     -0.828250  4 H  s          
+    19     -0.755345  2 C  py                36     -0.663170  5 H  s          
+    31      0.482016  3 H  s                 35      0.346234  5 H  s          
+    29      0.230012  2 C  dyz               22     -0.202186  2 C  px         
 
- Vector   18  Occ=0.000000D+00  E= 8.597245D-01  Symmetry=e
-              MO Center=  3.9D-01,  1.3D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 8.602448D-01  Symmetry=e
+              MO Center= -1.8D-01,  3.7D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.549535  3 H  s                 34     -1.097441  4 H  s          
-    23     -1.035155  2 C  py                31     -0.808782  3 H  s          
-    19      0.653537  2 C  py                22     -0.633839  2 C  px         
-    33      0.572811  4 H  s                 36     -0.452094  5 H  s          
-    18      0.400170  2 C  px                35      0.235971  5 H  s          
+    36      1.448954  5 H  s                 32     -1.298799  3 H  s          
+    22      1.196279  2 C  px                18     -0.755345  2 C  px         
+    35     -0.756482  5 H  s                 31      0.678088  3 H  s          
+    27      0.230012  2 C  dxz               23      0.202186  2 C  py         
+    26      0.178865  2 C  dxy                7     -0.163022  1 O  px         
 
- Vector   19  Occ=0.000000D+00  E= 9.019319D-01  Symmetry=a1
-              MO Center= -4.0D-16, -6.0D-16, -6.4D-01, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 9.019863D-01  Symmetry=a1
+              MO Center= -1.7D-15, -4.1D-16, -6.5D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.577337  1 O  s                  2     -0.862771  1 O  s          
-     9     -0.619045  1 O  pz                 5      0.521211  1 O  pz         
-    24      0.512116  2 C  pz                21      0.450804  2 C  s          
-    31     -0.388750  3 H  s                 33     -0.388750  4 H  s          
-    35     -0.388750  5 H  s                 15     -0.337239  1 O  dzz        
+     6      1.577527  1 O  s                  2     -0.863564  1 O  s          
+     9     -0.623918  1 O  pz                 5      0.524409  1 O  pz         
+    24      0.514768  2 C  pz                21      0.463553  2 C  s          
+    31     -0.384445  3 H  s                 33     -0.384445  4 H  s          
+    35     -0.384445  5 H  s                 15     -0.338045  1 O  dzz        
 
- Vector   20  Occ=0.000000D+00  E= 9.325141D-01  Symmetry=a1
-              MO Center=  3.2D-16,  1.1D-15,  6.3D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 9.330018D-01  Symmetry=a1
+              MO Center=  5.2D-15,  9.7D-16,  6.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.379725  2 C  s                 17     -1.036986  2 C  s          
-    32     -0.869536  3 H  s                 34     -0.869536  4 H  s          
-    36     -0.869536  5 H  s                  9     -0.630163  1 O  pz         
-    31      0.548087  3 H  s                 33      0.548087  4 H  s          
-    35      0.548087  5 H  s                 20     -0.484801  2 C  pz         
+    21      2.375569  2 C  s                 17     -1.036262  2 C  s          
+    32     -0.869185  3 H  s                 34     -0.869185  4 H  s          
+    36     -0.869185  5 H  s                  9     -0.626134  1 O  pz         
+    31      0.550959  3 H  s                 33      0.550959  4 H  s          
+    35      0.550959  5 H  s                 20     -0.484421  2 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 1.075442D+00  Symmetry=a1
-              MO Center=  8.5D-16,  4.2D-16,  4.1D-01, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.075907D+00  Symmetry=a1
+              MO Center=  3.0D-17, -1.8D-15,  4.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      3.515368  2 C  s                 17     -1.629617  2 C  s          
-    24      1.161955  2 C  pz                32     -0.885285  3 H  s          
-    34     -0.885285  4 H  s                 36     -0.885285  5 H  s          
-     9      0.672241  1 O  pz                 6      0.517476  1 O  s          
-     5     -0.428054  1 O  pz                31     -0.304174  3 H  s          
+    21      3.516310  2 C  s                 17     -1.629994  2 C  s          
+    24      1.163074  2 C  pz                32     -0.885666  3 H  s          
+    34     -0.885666  4 H  s                 36     -0.885666  5 H  s          
+     9      0.671709  1 O  pz                 6      0.519650  1 O  s          
+     5     -0.427278  1 O  pz                31     -0.304378  3 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.076380D+00  Symmetry=e
-              MO Center=  1.9D-02,  1.1D-02, -8.4D-01, r^2= 1.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.076160D+00  Symmetry=e
+              MO Center=  2.1D-02, -1.2D-03, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      0.995898  1 O  px                 3     -0.755781  1 O  px         
-     8     -0.757775  1 O  py                22     -0.582985  2 C  px         
-     4      0.575071  1 O  py                23      0.443591  2 C  py         
-    36     -0.184622  5 H  s                 34      0.157779  4 H  s          
-    35     -0.132658  5 H  s                 33      0.113371  4 H  s          
+     7      1.169779  1 O  px                 3     -0.887657  1 O  px         
+    22     -0.685251  2 C  px                 8     -0.445209  1 O  py         
+     4      0.337835  1 O  py                23      0.260801  2 C  py         
+    36     -0.198742  5 H  s                 35     -0.142527  5 H  s          
+    34      0.116964  4 H  s                 12     -0.106216  1 O  dxz        
 
- Vector   23  Occ=0.000000D+00  E= 1.076380D+00  Symmetry=e
-              MO Center= -1.9D-02, -1.1D-02, -8.4D-01, r^2= 1.4D+00
+ Vector   23  Occ=0.000000D+00  E= 1.076160D+00  Symmetry=e
+              MO Center= -2.1D-02,  1.2D-03, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      0.995898  1 O  py                 4     -0.755781  1 O  py         
-     7      0.757775  1 O  px                23     -0.582985  2 C  py         
-     3     -0.575071  1 O  px                22     -0.443591  2 C  px         
-    32      0.197686  3 H  s                 26      0.171054  2 C  dxy        
-    31      0.142045  3 H  s                 34     -0.122089  4 H  s          
+     8      1.169779  1 O  py                 4     -0.887657  1 O  py         
+    23     -0.685251  2 C  py                 7      0.445209  1 O  px         
+     3     -0.337835  1 O  px                22     -0.260801  2 C  px         
+    32      0.182273  3 H  s                 34     -0.161958  4 H  s          
+    26      0.157192  2 C  dxy               31      0.130716  3 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 1.535531D+00  Symmetry=a1
-              MO Center=  4.8D-16,  5.2D-16, -1.6D-01, r^2= 2.1D+00
+ Vector   24  Occ=0.000000D+00  E= 1.535894D+00  Symmetry=a1
+              MO Center= -6.1D-16, -5.6D-16, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.404278  1 O  s                 21     -4.116970  2 C  s          
-     9      1.733189  1 O  pz                 2     -1.497913  1 O  s          
-    24      0.987954  2 C  pz                17      0.816932  2 C  s          
-    15     -0.600987  1 O  dzz               32      0.372792  3 H  s          
-    34      0.372792  4 H  s                 36      0.372792  5 H  s          
+     6      4.406741  1 O  s                 21     -4.119226  2 C  s          
+     9      1.733833  1 O  pz                 2     -1.498108  1 O  s          
+    24      0.988987  2 C  pz                17      0.816545  2 C  s          
+    15     -0.600885  1 O  dzz               32      0.372806  3 H  s          
+    34      0.372806  4 H  s                 36      0.372806  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.599319D+00  Symmetry=e
-              MO Center= -9.6D-03, -3.5D-03,  5.6D-02, r^2= 1.0D+00
+ Vector   25  Occ=0.000000D+00  E= 1.599720D+00  Symmetry=e
+              MO Center=  5.4D-04,  1.0D-02,  5.6D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29     -0.845791  2 C  dyz               26      0.835603  2 C  dxy        
-    14      0.677840  1 O  dyz               27     -0.539225  2 C  dxz        
-    12      0.432150  1 O  dxz               11      0.300928  1 O  dxy        
-    32     -0.178397  3 H  s                 19     -0.147829  2 C  py         
-    23      0.145324  2 C  py                34      0.123395  4 H  s          
+    29      0.915785  2 C  dyz               14     -0.734332  1 O  dyz        
+    27     -0.407967  2 C  dxz               25     -0.399540  2 C  dxx        
+    28      0.399540  2 C  dyy               12      0.327133  1 O  dxz        
+    26     -0.306543  2 C  dxy               34     -0.180631  4 H  s          
+    19      0.160365  2 C  py                23     -0.157570  2 C  py         
 
- Vector   26  Occ=0.000000D+00  E= 1.599319D+00  Symmetry=e
-              MO Center=  9.6D-03,  3.5D-03,  5.6D-02, r^2= 1.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.599720D+00  Symmetry=e
+              MO Center= -5.4D-04, -1.0D-02,  5.6D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.845791  2 C  dxz               12     -0.677840  1 O  dxz        
-    29     -0.539225  2 C  dyz               14      0.432150  1 O  dyz        
-    25      0.417802  2 C  dxx               28     -0.417802  2 C  dyy        
-    26     -0.184956  2 C  dxy               36     -0.174240  5 H  s          
-    10      0.150464  1 O  dxx               13     -0.150464  1 O  dyy        
+    27      0.915785  2 C  dxz               26     -0.799079  2 C  dxy        
+    12     -0.734332  1 O  dxz               29      0.407967  2 C  dyz        
+    14     -0.327133  1 O  dyz               11     -0.288517  1 O  dxy        
+    32      0.170755  3 H  s                 18      0.160365  2 C  px         
+    22     -0.157570  2 C  px                25      0.153271  2 C  dxx        
 
- Vector   27  Occ=0.000000D+00  E= 1.879304D+00  Symmetry=e
-              MO Center=  3.2D-03, -2.8D-04, -5.4D-01, r^2= 9.9D-01
+ Vector   27  Occ=0.000000D+00  E= 1.879289D+00  Symmetry=e
+              MO Center=  2.4D-03,  2.2D-03, -5.4D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.660642  1 O  dxx               13     -0.660642  1 O  dyy        
-    11     -0.616756  1 O  dxy               12      0.441266  1 O  dxz        
-    27     -0.409967  2 C  dxz               22     -0.352706  2 C  px         
-    35     -0.333644  5 H  s                 25      0.257261  2 C  dxx        
-    28     -0.257261  2 C  dyy               26     -0.240171  2 C  dxy        
+    10      0.729131  1 O  dxx               13     -0.729131  1 O  dyy        
+    12      0.337300  1 O  dxz               14     -0.326759  1 O  dyz        
+    27     -0.313402  2 C  dxz               29      0.303608  2 C  dyz        
+    35     -0.292473  5 H  s                 33      0.287161  4 H  s          
+    25      0.283218  2 C  dxx               28     -0.283218  2 C  dyy        
 
- Vector   28  Occ=0.000000D+00  E= 1.879304D+00  Symmetry=e
-              MO Center= -3.2D-03,  2.8D-04, -5.4D-01, r^2= 9.9D-01
+ Vector   28  Occ=0.000000D+00  E= 1.879289D+00  Symmetry=e
+              MO Center= -2.4D-03, -2.2D-03, -5.4D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.321285  1 O  dxy               26      0.514522  2 C  dxy        
-    14     -0.441266  1 O  dyz               29      0.409967  2 C  dyz        
-    23      0.352706  2 C  py                10      0.308378  1 O  dxx        
-    13     -0.308378  1 O  dyy               31     -0.303474  3 H  s          
-    33      0.274415  4 H  s                 12     -0.160412  1 O  dxz        
+    11      1.458263  1 O  dxy               26      0.566436  2 C  dxy        
+    14     -0.337300  1 O  dyz               31     -0.334652  3 H  s          
+    12     -0.326759  1 O  dxz               29      0.313402  2 C  dyz        
+    27      0.303608  2 C  dxz               23      0.269392  2 C  py         
+    22      0.260973  2 C  px                33      0.171926  4 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 2.185641D+00  Symmetry=e
-              MO Center= -2.1D-02, -7.2D-02,  4.9D-02, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 2.186177D+00  Symmetry=e
+              MO Center= -5.3D-02, -5.3D-02,  5.0D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.711379  2 C  dxx               28     -0.711379  2 C  dyy        
-    14     -0.614272  1 O  dyz               33      0.518228  4 H  s          
-    10     -0.428800  1 O  dxx               13      0.428800  1 O  dyy        
-    23      0.429019  2 C  py                35     -0.386047  5 H  s          
-    12      0.366069  1 O  dxz               26      0.360214  2 C  dxy        
+    25      0.734101  2 C  dxx               28     -0.734101  2 C  dyy        
+    12      0.507448  1 O  dxz               14     -0.504114  1 O  dyz        
+    33      0.465682  4 H  s                 35     -0.467457  5 H  s          
+    10     -0.441958  1 O  dxx               13      0.441958  1 O  dyy        
+    22     -0.354497  2 C  px                23      0.352168  2 C  py         
 
- Vector   30  Occ=0.000000D+00  E= 2.185641D+00  Symmetry=e
-              MO Center=  2.1D-02,  7.2D-02,  4.9D-02, r^2= 1.2D+00
+ Vector   30  Occ=0.000000D+00  E= 2.186177D+00  Symmetry=e
+              MO Center=  5.3D-02,  5.3D-02,  5.0D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.422759  2 C  dxy               11     -0.857599  1 O  dxy        
-    12     -0.614272  1 O  dxz               31     -0.522083  3 H  s          
-    22      0.429019  2 C  px                35      0.375514  5 H  s          
-    14     -0.366069  1 O  dyz               23      0.255670  2 C  py         
-     7     -0.250443  1 O  px                25     -0.180107  2 C  dxx        
+    26      1.468202  2 C  dxy               11     -0.883915  1 O  dxy        
+    31     -0.538748  3 H  s                 14     -0.507448  1 O  dyz        
+    12     -0.504114  1 O  dxz               23      0.354497  2 C  py         
+    22      0.352168  2 C  px                33      0.270912  4 H  s          
+    35      0.267836  5 H  s                  8     -0.207012  1 O  py         
 
- Vector   31  Occ=0.000000D+00  E= 2.225465D+00  Symmetry=a1
-              MO Center= -3.7D-16,  1.1D-15,  3.0D-01, r^2= 9.4D-01
+ Vector   31  Occ=0.000000D+00  E= 2.226566D+00  Symmetry=a1
+              MO Center=  3.3D-17, -1.6D-17,  3.0D-01, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.921384  2 C  dzz               25     -0.562163  2 C  dxx        
-    28     -0.562163  2 C  dyy                5     -0.514996  1 O  pz         
-    24     -0.479371  2 C  pz                 2     -0.397661  1 O  s          
-     9      0.289151  1 O  pz                31      0.203208  3 H  s          
-    33      0.203208  4 H  s                 35      0.203208  5 H  s          
+    30      0.921738  2 C  dzz               25     -0.562455  2 C  dxx        
+    28     -0.562455  2 C  dyy                5     -0.515472  1 O  pz         
+    24     -0.479125  2 C  pz                 2     -0.398367  1 O  s          
+     9      0.289676  1 O  pz                31      0.203260  3 H  s          
+    33      0.203260  4 H  s                 35      0.203260  5 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.578574D+00  Symmetry=e
-              MO Center=  3.8D-03, -4.5D-03, -8.7D-02, r^2= 1.3D+00
+ Vector   32  Occ=0.000000D+00  E= 2.579303D+00  Symmetry=e
+              MO Center=  4.3D-03, -4.0D-03, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.636308  2 C  dyz               14      1.500263  1 O  dyz        
-     8      0.333795  1 O  py                33      0.333562  4 H  s          
-    34     -0.268905  4 H  s                 26      0.267455  2 C  dxy        
-    23     -0.242373  2 C  py                31     -0.230589  3 H  s          
-    32      0.185892  3 H  s                 25      0.146165  2 C  dxx        
+    29      1.638353  2 C  dyz               14      1.501782  1 O  dyz        
+     8      0.334312  1 O  py                33      0.328278  4 H  s          
+    26      0.285421  2 C  dxy               34     -0.264693  4 H  s          
+    31     -0.246107  3 H  s                 23     -0.242742  2 C  py         
+    32      0.198438  3 H  s                 25      0.137414  2 C  dxx        
 
- Vector   33  Occ=0.000000D+00  E= 2.578574D+00  Symmetry=e
-              MO Center= -3.8D-03,  4.5D-03, -8.7D-02, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.579303D+00  Symmetry=e
+              MO Center= -4.3D-03,  4.0D-03, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.636308  2 C  dxz               12      1.500263  1 O  dxz        
-     7      0.333795  1 O  px                35      0.325713  5 H  s          
-    26      0.292330  2 C  dxy               36     -0.262577  5 H  s          
-    31     -0.252034  3 H  s                 22     -0.242373  2 C  px         
-    32      0.203181  3 H  s                 25     -0.133727  2 C  dxx        
+    27      1.638353  2 C  dxz               12      1.501782  1 O  dxz        
+     7      0.334312  1 O  px                35      0.331621  5 H  s          
+    26      0.274828  2 C  dxy               36     -0.267389  5 H  s          
+    22     -0.242742  2 C  px                31     -0.236973  3 H  s          
+    32      0.191073  3 H  s                 25     -0.142710  2 C  dxx        
 
- Vector   34  Occ=0.000000D+00  E= 2.907746D+00  Symmetry=a1
-              MO Center=  1.7D-17,  1.8D-17, -5.3D-01, r^2= 1.2D+00
+ Vector   34  Occ=0.000000D+00  E= 2.908318D+00  Symmetry=a1
+              MO Center=  2.4D-17,  4.1D-17, -5.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.579781  1 O  s                  9      1.557329  1 O  pz         
-    21     -1.564102  2 C  s                 15      1.295195  1 O  dzz        
-    20      1.037532  2 C  pz                30     -0.819816  2 C  dzz        
-     2     -0.777209  1 O  s                 24      0.775072  2 C  pz         
-    17     -0.725673  2 C  s                 10     -0.679726  1 O  dxx        
+     6      2.581258  1 O  s                  9      1.558261  1 O  pz         
+    21     -1.564153  2 C  s                 15      1.296007  1 O  dzz        
+    20      1.038744  2 C  pz                30     -0.819904  2 C  dzz        
+     2     -0.777192  1 O  s                 24      0.775165  2 C  pz         
+    17     -0.726945  2 C  s                 10     -0.679825  1 O  dxx        
 
- Vector   35  Occ=0.000000D+00  E= 3.724384D+00  Symmetry=a1
-              MO Center= -1.4D-17,  2.2D-17, -8.2D-01, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 3.724651D+00  Symmetry=a1
+              MO Center=  6.5D-17,  4.3D-17, -8.2D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.526448  1 O  s                 10     -1.698393  1 O  dxx        
-    13     -1.698393  1 O  dyy               21     -1.533552  2 C  s          
-    15     -1.407802  1 O  dzz                9      0.952070  1 O  pz         
-    24      0.796723  2 C  pz                 1     -0.491906  1 O  s          
-    17      0.329785  2 C  s                  5     -0.203329  1 O  pz         
+     6      4.529232  1 O  s                 10     -1.698683  1 O  dxx        
+    13     -1.698683  1 O  dyy               21     -1.535870  2 C  s          
+    15     -1.408251  1 O  dzz                9      0.952808  1 O  pz         
+    24      0.797412  2 C  pz                 1     -0.492009  1 O  s          
+    17      0.328491  2 C  s                  5     -0.203535  1 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.239930D+00  Symmetry=a1
-              MO Center=  4.6D-16,  4.4D-16,  5.4D-01, r^2= 8.5D-01
+ Vector   36  Occ=0.000000D+00  E= 4.240395D+00  Symmetry=a1
+              MO Center=  1.7D-16,  3.1D-16,  5.4D-01, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.885776  2 C  s                 30     -2.131581  2 C  dzz        
-    21      2.076918  2 C  s                 25     -1.804930  2 C  dxx        
-    28     -1.804930  2 C  dyy               15      0.528025  1 O  dzz        
-    16     -0.482882  2 C  s                 32     -0.484596  3 H  s          
-    34     -0.484596  4 H  s                 36     -0.484596  5 H  s          
+    17      2.885705  2 C  s                 30     -2.131772  2 C  dzz        
+    21      2.076592  2 C  s                 25     -1.804981  2 C  dxx        
+    28     -1.804981  2 C  dyy               15      0.527386  1 O  dzz        
+    16     -0.482932  2 C  s                 32     -0.484621  3 H  s          
+    34     -0.484621  4 H  s                 36     -0.484621  5 H  s          
 
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.24257511
+ x =  -0.00000000 y =  -0.00000000 z =  -0.24231336
 
  moments of inertia (a.u.)
  ------------------
-          65.226285306719           0.000000000000          -0.000000000000
-           0.000000000000          65.226285306719           0.000000000000
-          -0.000000000000           0.000000000000          11.228643617380
+          65.189822727554           0.000000000000           0.000000000000
+           0.000000000000          65.189822727554           0.000000000000
+           0.000000000000           0.000000000000          11.227978459746
 
      Multipole analysis of the density
      ---------------------------------
@@ -7181,16 +7301,19 @@ task dft optimize
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -1.000000     -9.000000     -9.000000     17.000000
 
-     1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 0 1      1.054661      0.972039      0.972039     -0.889417
+     1   1 0 0      0.000000      0.000000      0.000000     -0.000000
+     1   0 1 0      0.000000      0.000000      0.000000     -0.000000
+     1   0 0 1      1.058078      0.971839      0.971839     -0.885600
 
-     2   2 0 0    -11.700905     -8.635818     -8.635818      5.570731
-     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0    -11.700905     -8.635818     -8.635818      5.570731
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
-     2   0 0 2    -14.435936    -25.360578    -25.360578     36.285220
+     2   2 0 0    -11.697850     -8.634125     -8.634125      5.570401
+     2   1 1 0     -0.000000      0.000000      0.000000     -0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000     -0.000000
+     2   0 2 0    -11.697850     -8.634125     -8.634125      5.570401
+     2   0 1 1     -0.000000      0.000000      0.000000     -0.000000
+     2   0 0 2    -14.436885    -25.350561    -25.350561     36.264238
+
+
+ Parallel integral file used       4 records with       0 large values
 
 
             General Information
@@ -7204,7 +7327,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -7246,7 +7369,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -7275,24 +7398,24 @@ task dft optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o       0.000000   0.000000  -1.560420    0.000000   0.000000   0.000000
-   2 c      -0.000000  -0.000000   0.965862    0.000000   0.000000   0.000002
-   3 h       1.362685   1.362685   1.932924    0.000002   0.000002  -0.000001
-   4 h       0.498777  -1.861462   1.932924    0.000001  -0.000003  -0.000001
-   5 h      -1.861462   0.498777   1.932924   -0.000003   0.000001  -0.000001
+   1 o      -0.000000   0.000000  -1.559742    0.000000   0.000000  -0.000001
+   2 c      -0.000000  -0.000000   0.965676    0.000000   0.000000  -0.000006
+   3 h       1.362645   1.362645   1.932760    0.000003   0.000003   0.000002
+   4 h       0.498763  -1.861407   1.932760    0.000001  -0.000003   0.000002
+   5 h      -1.861407   0.498763   1.932760   -0.000003   0.000001   0.000002
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.04   |       0.26   |
+                 |  CPU   |       0.00   |       0.14   |
                  ----------------------------------------
-                 |  WALL  |       0.04   |       0.26   |
+                 |  WALL  |       0.00   |       0.14   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0    -115.19436001  0.0D+00  0.00000  0.00000  0.00000  0.00000      9.4
+@    0    -115.19216363  0.0D+00  0.00000  0.00000  0.00000  0.00000      5.3
                                      ok       ok       ok       ok  
 
 
@@ -7304,16 +7427,16 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.33685   -0.00000
-    2 Stretch                  2     3                       1.14099    0.00000
-    3 Stretch                  2     4                       1.14099    0.00000
-    4 Stretch                  2     5                       1.14099    0.00000
-    5 Bend                     1     2     3               116.64819   -0.00000
-    6 Bend                     1     2     4               116.64819   -0.00000
-    7 Bend                     1     2     5               116.64819   -0.00000
-    8 Bend                     3     2     4               101.43505    0.00000
-    9 Bend                     3     2     5               101.43505    0.00000
-   10 Bend                     4     2     5               101.43505    0.00000
+    1 Stretch                  1     2                       1.33639    0.00000
+    2 Stretch                  2     3                       1.14097    0.00000
+    3 Stretch                  2     4                       1.14097    0.00000
+    4 Stretch                  2     5                       1.14097    0.00000
+    5 Bend                     1     2     3               116.64939    0.00000
+    6 Bend                     1     2     4               116.64939    0.00000
+    7 Bend                     1     2     5               116.64939    0.00000
+    8 Bend                     3     2     4               101.43357   -0.00000
+    9 Bend                     3     2     5               101.43357   -0.00000
+   10 Bend                     4     2     5               101.43357   -0.00000
 
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -7355,29 +7478,16 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.56042822     1.720
-     2    0.00000000    0.00000000    0.96585447     2.000
-     3    1.36267503    1.36267503    1.93292925     1.300
-     4    0.49877368   -1.86144871    1.93292925     1.300
-     5   -1.86144871    0.49877368    1.93292925     1.300
+     1    0.00000000    0.00000000   -1.55973296     1.720
+     2    0.00000000    0.00000000    0.96568935     2.000
+     3    1.36263721    1.36263721    1.93275254     1.300
+     4    0.49875983   -1.86139704    1.93275254     1.300
+     5   -1.86139704    0.49875983    1.93275254     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -7388,9 +7498,22 @@ task dft optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       93
- molecular surface =     64.994 angstrom**2
- molecular volume  =     36.555 angstrom**3
+ molecular surface =     64.989 angstrom**2
+ molecular volume  =     36.551 angstrom**3
  G(cav/disp)       =      1.185 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -7408,7 +7531,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -7450,7 +7573,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -7481,64 +7604,75 @@ task dft optimize
     11 e          12 e          13 a1         14 e          15 e       
     16 a1         17 e          18 e          19 a1      
 
-   Time after variat. SCF:      9.5
-   Time prior to 1st pass:      9.5
+   Time after variat. SCF:      5.4
+   Time prior to 1st pass:      5.4
+
+ #quartets = 6.628D+03 #integrals = 7.316D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./h3cona_dat.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120111
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
+
 
  Grid_pts file          = ./h3cona_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     13        Max. recs in file   = 506625431
+ Max. records in memory =      7        Max. recs in file   =    640547
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      125.12           125121480
-          Stack Space remaining (MW):      208.70           208704204
+           Heap Space remaining (MW):       12.82            12821548
+          Stack Space remaining (MW):       13.11            13106860
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -115.0676632954 -1.49D+02  1.63D-02  9.93D-03     9.6
- d= 0,ls=0.0,diis     2   -115.0684327034 -7.69D-04  5.28D-03  2.27D-02     9.7
- d= 0,ls=0.0,diis     3   -115.0710628692 -2.63D-03  7.04D-04  6.08D-04     9.8
- d= 0,ls=0.0,diis     4   -115.0711144726 -5.16D-05  2.08D-04  9.52D-05     9.9
- d= 0,ls=0.0,diis     5   -115.0711237734 -9.30D-06  5.89D-05  1.08D-05    10.0
- d= 0,ls=0.0,diis     6   -115.0711250872 -1.31D-06  3.85D-06  1.90D-08    10.0
- d= 0,ls=0.0,diis     7   -115.0711250891 -1.90D-09  5.09D-07  5.65D-10    10.1
+ d= 0,ls=0.0,diis     1   -115.0675935252 -1.49D+02  1.65D-02  1.02D-02     5.5
+ d= 0,ls=0.0,diis     2   -115.0683765848 -7.83D-04  5.35D-03  2.33D-02     5.6
+ d= 0,ls=0.0,diis     3   -115.0710736285 -2.70D-03  7.14D-04  6.20D-04     5.6
+ d= 0,ls=0.0,diis     4   -115.0711265394 -5.29D-05  2.09D-04  9.53D-05     5.6
+ d= 0,ls=0.0,diis     5   -115.0711358097 -9.27D-06  6.02D-05  1.11D-05     5.7
+ d= 0,ls=0.0,diis     6   -115.0711371660 -1.36D-06  3.96D-06  1.98D-08     5.7
+ d= 0,ls=0.0,diis     7   -115.0711371680 -1.98D-09  5.19D-07  5.82D-10     5.8
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      125.12           125121480
-          Stack Space remaining (MW):      208.70           208704204
+           Heap Space remaining (MW):       12.82            12821548
+          Stack Space remaining (MW):       13.11            13106860
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -115.1918348344 -1.21D-01  1.18D-02  6.18D-03    10.3
- d= 0,ls=0.0,diis     2   -115.1935034030 -1.67D-03  1.93D-03  8.88D-03    10.4
- d= 0,ls=0.0,diis     3   -115.1943532198 -8.50D-04  5.22D-04  1.92D-04    10.5
- d= 0,ls=0.0,diis     4   -115.1943588102 -5.59D-06  1.71D-04  6.28D-05    10.6
- d= 0,ls=0.0,diis     5   -115.1943575418  1.27D-06  4.42D-05  7.67D-06    10.7
- d= 0,ls=0.0,diis     6   -115.1943600934 -2.55D-06  3.51D-06  2.00D-08    10.9
- d= 0,ls=0.0,diis     7   -115.1943600081  8.53D-08  3.74D-07  3.02D-10    11.0
+ d= 0,ls=0.0,diis     1   -115.1893200086 -1.18D-01  1.19D-02  6.37D-03     5.8
+ d= 0,ls=0.0,diis     2   -115.1912981795 -1.98D-03  1.96D-03  9.14D-03     5.9
+ d= 0,ls=0.0,diis     3   -115.1921417775 -8.44D-04  5.27D-04  2.01D-04     5.9
+ d= 0,ls=0.0,diis     4   -115.1921566672 -1.49D-05  1.72D-04  6.19D-05     5.9
+ d= 0,ls=0.0,diis     5   -115.1921626825 -6.02D-06  4.48D-05  8.04D-06     6.0
+ d= 0,ls=0.0,diis     6   -115.1921636398 -9.57D-07  3.66D-06  2.05D-08     6.0
 
 
-         Total DFT energy =     -115.194360008115
-      One electron energy =     -234.538926063375
-           Coulomb energy =       96.264391877900
-    Exchange-Corr. energy =      -15.404418411577
- Nuclear repulsion energy =       34.262790690378
+         Total DFT energy =     -115.192163639793
+      One electron energy =     -234.552014097230
+           Coulomb energy =       96.273538461196
+    Exchange-Corr. energy =      -15.404833562342
+ Nuclear repulsion energy =       34.270684444914
 
-             COSMO energy =        4.221801898559
+             COSMO energy =        4.220461113668
 
- Numeric. integr. density =       17.999998271126
+ Numeric. integr. density =       17.999998274261
 
-     Total iterative time =      1.5s
+     Total iterative time =      0.7s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -115.071125089110
-                 sol phase energy =      -115.194360008115
- (electrostatic) solvation energy =         0.123234919006 (   77.33 kcal/mol)
+                 gas phase energy =      -115.071137168003
+                 sol phase energy =      -115.192163639793
+ (electrostatic) solvation energy =         0.121026471790 (   75.95 kcal/mol)
 
                   Occupations of the irreducible representations
                   ----------------------------------------------
@@ -7553,368 +7687,368 @@ task dft optimize
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.898538D+01  Symmetry=a1
-              MO Center=  4.8D-20, -6.7D-20, -8.3D-01, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.898524D+01  Symmetry=a1
+              MO Center= -2.8D-23,  1.7D-23, -8.3D-01, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.992892  1 O  s                  2      0.026028  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.017898D+01  Symmetry=a1
-              MO Center= -4.9D-18, -1.3D-18,  5.1D-01, r^2= 2.8D-02
+ Vector    2  Occ=2.000000D+00  E=-1.017843D+01  Symmetry=a1
+              MO Center=  2.0D-18, -3.4D-18,  5.1D-01, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.992980  2 C  s                 17      0.048302  2 C  s          
+    16      0.992980  2 C  s                 17      0.048305  2 C  s          
 
- Vector    3  Occ=2.000000D+00  E=-8.610755D-01  Symmetry=a1
-              MO Center= -1.4D-16,  6.0D-18, -4.3D-01, r^2= 6.4D-01
+ Vector    3  Occ=2.000000D+00  E=-8.610429D-01  Symmetry=a1
+              MO Center=  1.8D-16,  5.8D-16, -4.3D-01, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.413567  1 O  s                  6      0.414305  1 O  s          
-    17      0.215281  2 C  s                  1     -0.192462  1 O  s          
-    20     -0.136908  2 C  pz                 5      0.128718  1 O  pz         
-    21      0.128984  2 C  s                 16     -0.112894  2 C  s          
-     9      0.037998  1 O  pz                31      0.037316  3 H  s          
+     2      0.413625  1 O  s                  6      0.414648  1 O  s          
+    17      0.215186  2 C  s                  1     -0.192531  1 O  s          
+    20     -0.137055  2 C  pz                 5      0.128735  1 O  pz         
+    21      0.128615  2 C  s                 16     -0.112830  2 C  s          
+     9      0.037946  1 O  pz                31      0.037243  3 H  s          
 
- Vector    4  Occ=2.000000D+00  E=-5.813854D-01  Symmetry=a1
-              MO Center= -9.5D-16, -9.6D-16,  6.3D-01, r^2= 1.4D+00
+ Vector    4  Occ=2.000000D+00  E=-5.808951D-01  Symmetry=a1
+              MO Center= -2.2D-17, -1.4D-17,  6.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.310304  2 C  s                 21      0.296638  2 C  s          
-     6     -0.281602  1 O  s                  2     -0.205641  1 O  s          
-    20      0.206610  2 C  pz                16     -0.154605  2 C  s          
-    31      0.147363  3 H  s                 33      0.147363  4 H  s          
-    35      0.147363  5 H  s                  1      0.096430  1 O  s          
+    17      0.310424  2 C  s                 21      0.296652  2 C  s          
+     6     -0.281346  1 O  s                  2     -0.205446  1 O  s          
+    20      0.206466  2 C  pz                16     -0.154668  2 C  s          
+    31      0.147345  3 H  s                 33      0.147345  4 H  s          
+    35      0.147345  5 H  s                  1      0.096344  1 O  s          
 
- Vector    5  Occ=2.000000D+00  E=-3.638553D-01  Symmetry=e
-              MO Center= -1.9D-01,  7.7D-02,  5.4D-01, r^2= 1.4D+00
+ Vector    5  Occ=2.000000D+00  E=-3.633752D-01  Symmetry=e
+              MO Center= -2.5D-02,  2.0D-01,  5.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      0.412626  2 C  px                36     -0.238930  5 H  s          
-    35     -0.235209  5 H  s                  3      0.195989  1 O  px         
-    22      0.191824  2 C  px                32      0.132818  3 H  s          
-    31      0.130750  3 H  s                  7      0.118639  1 O  px         
-    34      0.106112  4 H  s                 33      0.104459  4 H  s          
+    18      0.398144  2 C  px                32      0.214703  3 H  s          
+    31      0.211460  3 H  s                 36     -0.198569  5 H  s          
+    35     -0.195570  5 H  s                  3      0.189726  1 O  px         
+    22      0.184953  2 C  px                19      0.136070  2 C  py         
+     7      0.115050  1 O  px                 4      0.064841  1 O  py         
 
- Vector    6  Occ=2.000000D+00  E=-3.638553D-01  Symmetry=e
-              MO Center=  1.9D-01, -7.7D-02,  5.4D-01, r^2= 1.4D+00
+ Vector    6  Occ=2.000000D+00  E=-3.633752D-01  Symmetry=e
+              MO Center=  2.5D-02, -2.0D-01,  5.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.412626  2 C  py                34     -0.214629  4 H  s          
-    33     -0.211286  4 H  s                 32      0.199210  3 H  s          
-     4      0.195989  1 O  py                31      0.196107  3 H  s          
-    23      0.191824  2 C  py                 8      0.118639  1 O  py         
-    18      0.082508  2 C  px                 3      0.039189  1 O  px         
+    19      0.398144  2 C  py                34     -0.238603  4 H  s          
+    33     -0.234999  4 H  s                  4      0.189726  1 O  py         
+    23      0.184953  2 C  py                18     -0.136070  2 C  px         
+    36      0.133274  5 H  s                 35      0.131261  5 H  s          
+     8      0.115050  1 O  py                32      0.105329  3 H  s          
 
- Vector    7  Occ=2.000000D+00  E=-3.086245D-01  Symmetry=a1
-              MO Center= -2.5D-17, -3.8D-17, -6.0D-01, r^2= 1.2D+00
+ Vector    7  Occ=2.000000D+00  E=-3.085240D-01  Symmetry=a1
+              MO Center=  1.4D-17, -1.7D-18, -6.0D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.483512  1 O  pz                 6     -0.449285  1 O  s          
-    20     -0.356003  2 C  pz                 9      0.297745  1 O  pz         
-    21      0.136976  2 C  s                  2     -0.128044  1 O  s          
-    24     -0.122030  2 C  pz                17      0.109972  2 C  s          
-    32     -0.084527  3 H  s                 34     -0.084527  4 H  s          
+     5      0.483657  1 O  pz                 6     -0.449232  1 O  s          
+    20     -0.355980  2 C  pz                 9      0.297882  1 O  pz         
+    21      0.136620  2 C  s                  2     -0.127733  1 O  s          
+    24     -0.121772  2 C  pz                17      0.109826  2 C  s          
+    32     -0.084550  3 H  s                 34     -0.084550  4 H  s          
 
- Vector    8  Occ=2.000000D+00  E=-1.447028D-01  Symmetry=e
-              MO Center=  2.8D-02, -9.1D-02, -4.4D-01, r^2= 1.5D+00
+ Vector    8  Occ=2.000000D+00  E=-1.446111D-01  Symmetry=e
+              MO Center=  3.3D-02, -8.9D-02, -4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.552726  1 O  py                 8      0.466964  1 O  py         
-    34      0.355828  4 H  s                 32     -0.183609  3 H  s          
-    36     -0.172219  5 H  s                 33      0.168288  4 H  s          
-     3     -0.137207  1 O  px                 7     -0.115918  1 O  px         
-    19     -0.088438  2 C  py                31     -0.086838  3 H  s          
+     4      0.556291  1 O  py                 8      0.470421  1 O  py         
+    34      0.355120  4 H  s                 32     -0.192427  3 H  s          
+    33      0.168319  4 H  s                 36     -0.162693  5 H  s          
+     3     -0.120603  1 O  px                 7     -0.101987  1 O  px         
+    31     -0.091206  3 H  s                 19     -0.089664  2 C  py         
 
- Vector    9  Occ=2.000000D+00  E=-1.447028D-01  Symmetry=e
-              MO Center= -2.8D-02,  9.1D-02, -4.4D-01, r^2= 1.5D+00
+ Vector    9  Occ=2.000000D+00  E=-1.446111D-01  Symmetry=e
+              MO Center= -3.3D-02,  8.9D-02, -4.4D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.552726  1 O  px                 7      0.466964  1 O  px         
-    36      0.311444  5 H  s                 32     -0.304868  3 H  s          
-    35      0.147297  5 H  s                 31     -0.144186  3 H  s          
-     4      0.137207  1 O  py                 8      0.115918  1 O  py         
-    18     -0.088438  2 C  px                22      0.073569  2 C  px         
+     3      0.556291  1 O  px                 7      0.470421  1 O  px         
+    36      0.316127  5 H  s                 32     -0.298959  3 H  s          
+    35      0.149837  5 H  s                 31     -0.141700  3 H  s          
+     4      0.120603  1 O  py                 8      0.101987  1 O  py         
+    18     -0.089664  2 C  px                22      0.073144  2 C  px         
 
- Vector   10  Occ=0.000000D+00  E= 1.307124D-01  Symmetry=a1
-              MO Center=  1.1D-14, -5.1D-15,  1.1D+00, r^2= 3.3D+00
+ Vector   10  Occ=0.000000D+00  E= 1.313032D-01  Symmetry=a1
+              MO Center= -3.3D-16, -1.8D-16,  1.1D+00, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.207170  2 C  s                 32     -1.145886  3 H  s          
-    34     -1.145886  4 H  s                 36     -1.145886  5 H  s          
-    24      0.775096  2 C  pz                20      0.221839  2 C  pz         
-    17      0.159572  2 C  s                 16     -0.143171  2 C  s          
-     6      0.063904  1 O  s                  5     -0.056981  1 O  pz         
+    21      2.209378  2 C  s                 32     -1.145945  3 H  s          
+    34     -1.145945  4 H  s                 36     -1.145945  5 H  s          
+    24      0.772765  2 C  pz                20      0.221843  2 C  pz         
+    17      0.159454  2 C  s                 16     -0.143236  2 C  s          
+     6      0.061072  1 O  s                  9     -0.058214  1 O  pz         
 
- Vector   11  Occ=0.000000D+00  E= 2.057025D-01  Symmetry=e
-              MO Center= -6.5D-03, -4.1D-01,  8.7D-01, r^2= 2.8D+00
+ Vector   11  Occ=0.000000D+00  E= 2.062275D-01  Symmetry=e
+              MO Center= -3.3D-01, -2.4D-01,  8.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      1.611705  4 H  s                 23      1.149150  2 C  py         
-    36     -1.000865  5 H  s                 32     -0.610840  3 H  s          
-    22     -0.486689  2 C  px                19      0.440339  2 C  py         
-     8     -0.310431  1 O  py                18     -0.186493  2 C  px         
-     4     -0.156370  1 O  py                 7      0.131474  1 O  px         
+    36     -1.465881  5 H  s                 34      1.345830  4 H  s          
+    22     -0.945561  2 C  px                23      0.815338  2 C  py         
+    18     -0.362052  2 C  px                19      0.312190  2 C  py         
+     7      0.255448  1 O  px                 8     -0.220268  1 O  py         
+     3      0.128390  1 O  px                32      0.120051  3 H  s          
 
- Vector   12  Occ=0.000000D+00  E= 2.057025D-01  Symmetry=e
-              MO Center=  6.5D-03,  4.1D-01,  8.7D-01, r^2= 2.8D+00
+ Vector   12  Occ=0.000000D+00  E= 2.062275D-01  Symmetry=e
+              MO Center=  3.3D-01,  2.4D-01,  8.7D-01, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.508368  3 H  s                 36     -1.283187  5 H  s          
-    22     -1.149150  2 C  px                23     -0.486689  2 C  py         
-    18     -0.440339  2 C  px                 7      0.310431  1 O  px         
-    34     -0.225181  4 H  s                 19     -0.186493  2 C  py         
-     3      0.156370  1 O  px                 8      0.131474  1 O  py         
+    32      1.623342  3 H  s                 23     -0.945561  2 C  py         
+    34     -0.915638  4 H  s                 22     -0.815338  2 C  px         
+    36     -0.707704  5 H  s                 19     -0.362052  2 C  py         
+    18     -0.312190  2 C  px                 8      0.255448  1 O  py         
+     7      0.220268  1 O  px                 4      0.128390  1 O  py         
 
- Vector   13  Occ=0.000000D+00  E= 2.534265D-01  Symmetry=a1
-              MO Center= -2.1D-16, -1.6D-16,  4.4D-01, r^2= 2.4D+00
+ Vector   13  Occ=0.000000D+00  E= 2.540041D-01  Symmetry=a1
+              MO Center= -3.5D-17, -1.0D-16,  4.4D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.754203  1 O  s                 24      1.726711  2 C  pz         
-    21     -1.407059  2 C  s                  9      0.943789  1 O  pz         
-     5      0.254222  1 O  pz                20      0.130175  2 C  pz         
-     1     -0.107332  1 O  s                  2      0.093475  1 O  s          
-    16      0.075833  2 C  s                 10     -0.061516  1 O  dxx        
+     6      1.755101  1 O  s                 24      1.728166  2 C  pz         
+    21     -1.405823  2 C  s                  9      0.943764  1 O  pz         
+     5      0.253652  1 O  pz                20      0.130368  2 C  pz         
+     1     -0.107360  1 O  s                  2      0.093813  1 O  s          
+    16      0.075637  2 C  s                 10     -0.061417  1 O  dxx        
 
- Vector   14  Occ=0.000000D+00  E= 6.200348D-01  Symmetry=e
-              MO Center= -7.5D-02, -2.0D-01,  4.4D-01, r^2= 2.0D+00
+ Vector   14  Occ=0.000000D+00  E= 6.205935D-01  Symmetry=e
+              MO Center=  1.9D-01, -9.4D-02,  4.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.437843  2 C  px                23      0.931312  2 C  py         
-    18     -0.654795  2 C  px                31     -0.438669  3 H  s          
-    19     -0.424120  2 C  py                32     -0.414362  3 H  s          
-    35      0.300558  5 H  s                 36      0.283903  5 H  s          
-     7     -0.198371  1 O  px                 3     -0.175962  1 O  px         
+    22      1.691039  2 C  px                18     -0.770115  2 C  px         
+    35      0.446102  5 H  s                 36      0.421991  5 H  s          
+    23     -0.276307  2 C  py                31     -0.261750  3 H  s          
+    32     -0.247603  3 H  s                  7     -0.233223  1 O  px         
+     3     -0.206914  1 O  px                33     -0.184352  4 H  s          
 
- Vector   15  Occ=0.000000D+00  E= 6.200348D-01  Symmetry=e
-              MO Center=  7.5D-02,  2.0D-01,  4.4D-01, r^2= 2.0D+00
+ Vector   15  Occ=0.000000D+00  E= 6.205935D-01  Symmetry=e
+              MO Center= -1.9D-01,  9.4D-02,  4.4D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.437843  2 C  py                22     -0.931312  2 C  px         
-    19     -0.654795  2 C  py                33      0.426793  4 H  s          
-    18      0.424120  2 C  px                34      0.403144  4 H  s          
-    35     -0.333004  5 H  s                 36     -0.314552  5 H  s          
-     8     -0.198371  1 O  py                 4     -0.175962  1 O  py         
+    23      1.691039  2 C  py                19     -0.770115  2 C  py         
+    33      0.408679  4 H  s                 34      0.386590  4 H  s          
+    31     -0.363993  3 H  s                 32     -0.344320  3 H  s          
+    22      0.276307  2 C  px                 8     -0.233223  1 O  py         
+     4     -0.206914  1 O  py                26     -0.131656  2 C  dxy        
 
- Vector   16  Occ=0.000000D+00  E= 6.488930D-01  Symmetry=a1
-              MO Center=  3.9D-16, -5.5D-16,  1.3D-01, r^2= 1.4D+00
+ Vector   16  Occ=0.000000D+00  E= 6.496699D-01  Symmetry=a1
+              MO Center= -6.2D-16,  1.9D-16,  1.3D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      1.147019  2 C  pz                20     -1.010044  2 C  pz         
-     6      0.586384  1 O  s                 17      0.452081  2 C  s          
-     5     -0.401513  1 O  pz                 2     -0.196917  1 O  s          
-    21     -0.159430  2 C  s                 32     -0.143798  3 H  s          
-    34     -0.143798  4 H  s                 36     -0.143798  5 H  s          
+    24      1.145971  2 C  pz                20     -1.010036  2 C  pz         
+     6      0.584601  1 O  s                 17      0.452293  2 C  s          
+     5     -0.401648  1 O  pz                 2     -0.196700  1 O  s          
+    21     -0.158250  2 C  s                 32     -0.143980  3 H  s          
+    34     -0.143980  4 H  s                 36     -0.143980  5 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 8.597258D-01  Symmetry=e
-              MO Center= -3.3D-01, -2.4D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   17  Occ=0.000000D+00  E= 8.602512D-01  Symmetry=e
+              MO Center= -1.7D-01, -3.7D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      1.442556  5 H  s                 34     -1.307967  4 H  s          
-    22      0.927706  2 C  px                23     -0.782740  2 C  py         
-    35     -0.752939  5 H  s                 33      0.682690  4 H  s          
-    18     -0.585700  2 C  px                19      0.494176  2 C  py         
-    27      0.178266  2 C  dxz               29     -0.150409  2 C  dyz        
+    34      1.499933  4 H  s                 36     -1.215922  5 H  s          
+    23      0.997071  2 C  py                33     -0.783092  4 H  s          
+    22     -0.691265  2 C  px                35      0.634814  5 H  s          
+    19     -0.629566  2 C  py                18      0.436475  2 C  px         
+    32     -0.284010  3 H  s                 29      0.191708  2 C  dyz        
 
- Vector   18  Occ=0.000000D+00  E= 8.597258D-01  Symmetry=e
-              MO Center=  3.3D-01,  2.4D-01,  9.0D-01, r^2= 2.1D+00
+ Vector   18  Occ=0.000000D+00  E= 8.602512D-01  Symmetry=e
+              MO Center=  1.7D-01,  3.7D-01,  9.0D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.588015  3 H  s                 23     -0.927706  2 C  py         
-    34     -0.910566  4 H  s                 31     -0.828861  3 H  s          
-    22     -0.782740  2 C  px                36     -0.677450  5 H  s          
-    19      0.585700  2 C  py                18      0.494176  2 C  px         
-    33      0.475268  4 H  s                 35      0.353593  5 H  s          
+    32      1.568000  3 H  s                 36     -1.029960  5 H  s          
+    22     -0.997071  2 C  px                31     -0.818628  3 H  s          
+    23     -0.691265  2 C  py                18      0.629566  2 C  px         
+    34     -0.538040  4 H  s                 35      0.537726  5 H  s          
+    19      0.436475  2 C  py                33      0.280902  4 H  s          
 
- Vector   19  Occ=0.000000D+00  E= 9.019361D-01  Symmetry=a1
-              MO Center=  4.0D-17, -2.8D-16, -6.4D-01, r^2= 2.5D+00
+ Vector   19  Occ=0.000000D+00  E= 9.019865D-01  Symmetry=a1
+              MO Center=  2.3D-16, -3.9D-17, -6.5D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.577353  1 O  s                  2     -0.862786  1 O  s          
-     9     -0.619118  1 O  pz                 5      0.521264  1 O  pz         
-    24      0.512162  2 C  pz                21      0.450998  2 C  s          
-    31     -0.388683  3 H  s                 33     -0.388683  4 H  s          
-    35     -0.388683  5 H  s                 15     -0.337250  1 O  dzz        
+     6      1.577507  1 O  s                  2     -0.863573  1 O  s          
+     9     -0.623960  1 O  pz                 5      0.524431  1 O  pz         
+    24      0.514793  2 C  pz                21      0.463787  2 C  s          
+    31     -0.384410  3 H  s                 33     -0.384410  4 H  s          
+    35     -0.384410  5 H  s                 15     -0.338052  1 O  dzz        
 
- Vector   20  Occ=0.000000D+00  E= 9.325180D-01  Symmetry=a1
-              MO Center= -3.5D-15,  2.9D-15,  6.3D-01, r^2= 2.6D+00
+ Vector   20  Occ=0.000000D+00  E= 9.330113D-01  Symmetry=a1
+              MO Center=  5.0D-17,  2.2D-16,  6.4D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      2.379716  2 C  s                 17     -1.037000  2 C  s          
-    32     -0.869543  3 H  s                 34     -0.869543  4 H  s          
-    36     -0.869543  5 H  s                  9     -0.630095  1 O  pz         
-    31      0.548129  3 H  s                 33      0.548129  4 H  s          
-    35      0.548129  5 H  s                 20     -0.484806  2 C  pz         
+    21      2.375554  2 C  s                 17     -1.036270  2 C  s          
+    32     -0.869187  3 H  s                 34     -0.869187  4 H  s          
+    36     -0.869187  5 H  s                  9     -0.626092  1 O  pz         
+    31      0.550987  3 H  s                 33      0.550987  4 H  s          
+    35      0.550987  5 H  s                 20     -0.484418  2 C  pz         
 
- Vector   21  Occ=0.000000D+00  E= 1.075445D+00  Symmetry=a1
-              MO Center=  1.9D-15, -1.2D-15,  4.1D-01, r^2= 2.5D+00
+ Vector   21  Occ=0.000000D+00  E= 1.075908D+00  Symmetry=a1
+              MO Center=  4.3D-16, -1.3D-16,  4.1D-01, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      3.515375  2 C  s                 17     -1.629610  2 C  s          
-    24      1.162012  2 C  pz                32     -0.885293  3 H  s          
-    34     -0.885293  4 H  s                 36     -0.885293  5 H  s          
-     9      0.672245  1 O  pz                 6      0.517548  1 O  s          
-     5     -0.428047  1 O  pz                31     -0.304189  3 H  s          
+    21      3.516373  2 C  s                 17     -1.629998  2 C  s          
+    24      1.163044  2 C  pz                32     -0.885683  3 H  s          
+    34     -0.885683  4 H  s                 36     -0.885683  5 H  s          
+     9      0.671706  1 O  pz                 6      0.519603  1 O  s          
+     5     -0.427286  1 O  pz                31     -0.304371  3 H  s          
 
- Vector   22  Occ=0.000000D+00  E= 1.076380D+00  Symmetry=e
-              MO Center=  4.8D-03,  2.1D-02, -8.4D-01, r^2= 1.4D+00
+ Vector   22  Occ=0.000000D+00  E= 1.076160D+00  Symmetry=e
+              MO Center=  8.2D-03,  2.0D-02, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.094892  1 O  py                 4     -0.830906  1 O  py         
-    23     -0.640941  2 C  py                 7     -0.606013  1 O  px         
-     3      0.459900  1 O  px                22      0.354755  2 C  px         
-    34     -0.193614  4 H  s                 33     -0.139109  4 H  s          
-    36      0.138502  5 H  s                 14     -0.099300  1 O  dyz        
+     8      1.040111  1 O  py                 4     -0.789264  1 O  py         
+     7     -0.696245  1 O  px                23     -0.609289  2 C  py         
+     3      0.528329  1 O  px                22      0.407854  2 C  px         
+    34     -0.189121  4 H  s                 36      0.150311  5 H  s          
+    33     -0.135626  4 H  s                 35      0.107794  5 H  s          
 
- Vector   23  Occ=0.000000D+00  E= 1.076380D+00  Symmetry=e
-              MO Center= -4.8D-03, -2.1D-02, -8.4D-01, r^2= 1.4D+00
+ Vector   23  Occ=0.000000D+00  E= 1.076160D+00  Symmetry=e
+              MO Center= -8.2D-03, -2.0D-02, -8.4D-01, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.094892  1 O  px                 3     -0.830906  1 O  px         
-    22     -0.640941  2 C  px                 8      0.606013  1 O  py         
-     4     -0.459900  1 O  py                23     -0.354755  2 C  py         
-    32      0.191747  3 H  s                 26      0.165905  2 C  dxy        
-    36     -0.143602  5 H  s                 31      0.137767  3 H  s          
+     7      1.040111  1 O  px                 3     -0.789264  1 O  px         
+     8      0.696245  1 O  py                22     -0.609289  2 C  px         
+     4     -0.528329  1 O  py                23     -0.407854  2 C  py         
+    32      0.195971  3 H  s                 26      0.169005  2 C  dxy        
+    31      0.140539  3 H  s                 36     -0.131596  5 H  s          
 
- Vector   24  Occ=0.000000D+00  E= 1.535530D+00  Symmetry=a1
-              MO Center=  2.1D-16, -1.3D-15, -1.6D-01, r^2= 2.1D+00
+ Vector   24  Occ=0.000000D+00  E= 1.535897D+00  Symmetry=a1
+              MO Center=  7.4D-16,  1.2D-15, -1.6D-01, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.404248  1 O  s                 21     -4.116966  2 C  s          
-     9      1.733182  1 O  pz                 2     -1.497907  1 O  s          
-    24      0.987926  2 C  pz                17      0.816928  2 C  s          
-    15     -0.600985  1 O  dzz               32      0.372795  3 H  s          
-    34      0.372795  4 H  s                 36      0.372795  5 H  s          
+     6      4.406753  1 O  s                 21     -4.119275  2 C  s          
+     9      1.733836  1 O  pz                 2     -1.498108  1 O  s          
+    24      0.988996  2 C  pz                17      0.816553  2 C  s          
+    15     -0.600886  1 O  dzz               32      0.372819  3 H  s          
+    34      0.372819  4 H  s                 36      0.372819  5 H  s          
 
- Vector   25  Occ=0.000000D+00  E= 1.599320D+00  Symmetry=e
-              MO Center= -9.5D-03,  3.6D-03,  5.6D-02, r^2= 1.0D+00
+ Vector   25  Occ=0.000000D+00  E= 1.599720D+00  Symmetry=e
+              MO Center= -9.5D-03, -3.6D-03,  5.6D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.980191  2 C  dyz               14     -0.785553  1 O  dyz        
-    26     -0.719843  2 C  dxy               11     -0.259239  1 O  dxy        
-    25     -0.231457  2 C  dxx               28      0.231457  2 C  dyy        
-    27      0.212925  2 C  dxz               12     -0.170644  1 O  dxz        
-    19      0.171320  2 C  py                23     -0.168418  2 C  py         
+    29     -0.842751  2 C  dyz               26      0.836515  2 C  dxy        
+    14      0.675765  1 O  dyz               27     -0.543029  2 C  dxz        
+    12      0.435432  1 O  dxz               11      0.302029  1 O  dxy        
+    32     -0.178759  3 H  s                 19     -0.147576  2 C  py         
+    23      0.145008  2 C  py                34      0.122862  4 H  s          
 
- Vector   26  Occ=0.000000D+00  E= 1.599320D+00  Symmetry=e
-              MO Center=  9.5D-03, -3.6D-03,  5.6D-02, r^2= 1.0D+00
+ Vector   26  Occ=0.000000D+00  E= 1.599720D+00  Symmetry=e
+              MO Center=  9.5D-03,  3.6D-03,  5.6D-02, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.980191  2 C  dxz               12     -0.785553  1 O  dxz        
-    26     -0.462915  2 C  dxy               25      0.359921  2 C  dxx        
-    28     -0.359921  2 C  dyy               29     -0.212925  2 C  dyz        
-    36     -0.182506  5 H  s                 14      0.170644  1 O  dyz        
-    18      0.171320  2 C  px                22     -0.168418  2 C  px         
+    27      0.842751  2 C  dxz               12     -0.675765  1 O  dxz        
+    29     -0.543029  2 C  dyz               14      0.435432  1 O  dyz        
+    25      0.418258  2 C  dxx               28     -0.418258  2 C  dyy        
+    26     -0.180925  2 C  dxy               36     -0.174141  5 H  s          
+    10      0.151014  1 O  dxx               13     -0.151014  1 O  dyy        
 
- Vector   27  Occ=0.000000D+00  E= 1.879304D+00  Symmetry=e
-              MO Center=  2.1D-03,  2.4D-03, -5.4D-01, r^2= 9.9D-01
+ Vector   27  Occ=0.000000D+00  E= 1.879294D+00  Symmetry=e
+              MO Center= -2.1D-03, -2.5D-03, -5.4D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.728503  1 O  dxx               13     -0.728503  1 O  dyy        
-    14     -0.344847  1 O  dyz               29      0.320383  2 C  dyz        
-    12      0.318651  1 O  dxz               27     -0.296045  2 C  dxz        
-    33      0.296420  4 H  s                 25      0.283684  2 C  dxx        
-    28     -0.283684  2 C  dyy               35     -0.283207  5 H  s          
+    11      1.457209  1 O  dxy               26      0.566002  2 C  dxy        
+    12     -0.345547  1 O  dxz               31     -0.334402  3 H  s          
+    27      0.321066  2 C  dxz               14     -0.318010  1 O  dyz        
+    29      0.295479  2 C  dyz               22      0.275984  2 C  px         
+    23      0.253991  2 C  py                35      0.179219  5 H  s          
 
- Vector   28  Occ=0.000000D+00  E= 1.879304D+00  Symmetry=e
-              MO Center= -2.1D-03, -2.4D-03, -5.4D-01, r^2= 9.9D-01
+ Vector   28  Occ=0.000000D+00  E= 1.879294D+00  Symmetry=e
+              MO Center=  2.1D-03,  2.5D-03, -5.4D-01, r^2= 9.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.457006  1 O  dxy               26      0.567368  2 C  dxy        
-    12     -0.344847  1 O  dxz               31     -0.334648  3 H  s          
-    27      0.320383  2 C  dxz               14     -0.318651  1 O  dyz        
-    29      0.296045  2 C  dyz               22      0.275629  2 C  px         
-    23      0.254691  2 C  py                35      0.178766  5 H  s          
+    10      0.728605  1 O  dxx               13     -0.728605  1 O  dyy        
+    14     -0.345547  1 O  dyz               29      0.321066  2 C  dyz        
+    12      0.318010  1 O  dxz               27     -0.295479  2 C  dxz        
+    33      0.296539  4 H  s                 25      0.283001  2 C  dxx        
+    28     -0.283001  2 C  dyy               35     -0.282662  5 H  s          
 
- Vector   29  Occ=0.000000D+00  E= 2.185639D+00  Symmetry=e
-              MO Center= -6.3D-02, -4.1D-02,  4.9D-02, r^2= 1.2D+00
+ Vector   29  Occ=0.000000D+00  E= 2.186187D+00  Symmetry=e
+              MO Center= -5.7D-02, -4.8D-02,  5.0D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.729790  2 C  dxx               28     -0.729790  2 C  dyy        
-    12      0.555795  1 O  dxz               35     -0.492023  5 H  s          
-    14     -0.449944  1 O  dyz               10     -0.439900  1 O  dxx        
-    13      0.439900  1 O  dyy               33      0.435653  4 H  s          
-    22     -0.388167  2 C  px                23      0.314241  2 C  py         
+    25      0.733464  2 C  dxx               28     -0.733464  2 C  dyy        
+    12      0.526579  1 O  dxz               14     -0.484132  1 O  dyz        
+    35     -0.477476  5 H  s                 33      0.454870  4 H  s          
+    10     -0.441558  1 O  dxx               13      0.441558  1 O  dyy        
+    22     -0.367861  2 C  px                23      0.338208  2 C  py         
 
- Vector   30  Occ=0.000000D+00  E= 2.185639D+00  Symmetry=e
-              MO Center=  6.3D-02,  4.1D-02,  4.9D-02, r^2= 1.2D+00
+ Vector   30  Occ=0.000000D+00  E= 2.186187D+00  Symmetry=e
+              MO Center=  5.7D-02,  4.8D-02,  5.0D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.459580  2 C  dxy               11     -0.879801  1 O  dxy        
-    14     -0.555795  1 O  dyz               31     -0.535594  3 H  s          
-    12     -0.449944  1 O  dxz               23      0.388167  2 C  py         
-    33      0.316615  4 H  s                 22      0.314241  2 C  px         
-     8     -0.226598  1 O  py                35      0.218979  5 H  s          
+    26      1.466928  2 C  dxy               11     -0.883115  1 O  dxy        
+    31     -0.538290  3 H  s                 14     -0.526579  1 O  dyz        
+    12     -0.484132  1 O  dxz               23      0.367861  2 C  py         
+    22      0.338208  2 C  px                33      0.288723  4 H  s          
+    35      0.249567  5 H  s                  8     -0.214815  1 O  py         
 
- Vector   31  Occ=0.000000D+00  E= 2.225463D+00  Symmetry=a1
-              MO Center=  5.3D-18, -2.4D-17,  3.0D-01, r^2= 9.4D-01
+ Vector   31  Occ=0.000000D+00  E= 2.226567D+00  Symmetry=a1
+              MO Center=  9.4D-16, -2.8D-16,  3.0D-01, r^2= 9.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.921384  2 C  dzz               25     -0.562163  2 C  dxx        
-    28     -0.562163  2 C  dyy                5     -0.514996  1 O  pz         
-    24     -0.479384  2 C  pz                 2     -0.397656  1 O  s          
-     9      0.289146  1 O  pz                31      0.203206  3 H  s          
-    33      0.203206  4 H  s                 35      0.203206  5 H  s          
+    30      0.921738  2 C  dzz               25     -0.562453  2 C  dxx        
+    28     -0.562453  2 C  dyy                5     -0.515471  1 O  pz         
+    24     -0.479118  2 C  pz                 2     -0.398372  1 O  s          
+     9      0.289683  1 O  pz                31      0.203268  3 H  s          
+    33      0.203268  4 H  s                 35      0.203268  5 H  s          
 
- Vector   32  Occ=0.000000D+00  E= 2.578579D+00  Symmetry=e
-              MO Center= -4.4D-03, -3.8D-03, -8.7D-02, r^2= 1.3D+00
+ Vector   32  Occ=0.000000D+00  E= 2.579303D+00  Symmetry=e
+              MO Center= -5.9D-03,  1.4D-04, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.200736  2 C  dxz               29     -1.114025  2 C  dyz        
-    12      1.100893  1 O  dxz               14     -1.021392  1 O  dyz        
-    35      0.302034  5 H  s                 33     -0.289246  4 H  s          
-     7      0.244938  1 O  px                36     -0.243484  5 H  s          
-    34      0.233175  4 H  s                  8     -0.227250  1 O  py         
+    27      1.521152  2 C  dxz               12      1.394340  1 O  dxz        
+    29     -0.609311  2 C  dyz               14     -0.558516  1 O  dyz        
+    35      0.339238  5 H  s                  7      0.310391  1 O  px         
+    36     -0.273522  5 H  s                 22     -0.225370  2 C  px         
+    33     -0.204802  4 H  s                 25     -0.182143  2 C  dxx        
 
- Vector   33  Occ=0.000000D+00  E= 2.578579D+00  Symmetry=e
-              MO Center=  4.4D-03,  3.8D-03, -8.7D-02, r^2= 1.3D+00
+ Vector   33  Occ=0.000000D+00  E= 2.579303D+00  Symmetry=e
+              MO Center=  5.9D-03, -1.4D-04, -8.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.200736  2 C  dyz               27      1.114025  2 C  dxz        
-    14      1.100893  1 O  dyz               12      1.021392  1 O  dxz        
-    26      0.395954  2 C  dxy               31     -0.341376  3 H  s          
-    32      0.275200  3 H  s                  8      0.244938  1 O  py         
-     7      0.227250  1 O  px                33      0.181763  4 H  s          
+    29      1.521152  2 C  dyz               14      1.394340  1 O  dyz        
+    27      0.609311  2 C  dxz               12      0.558516  1 O  dxz        
+    26      0.364286  2 C  dxy               31     -0.314102  3 H  s          
+     8      0.310391  1 O  py                33      0.273476  4 H  s          
+    32      0.253255  3 H  s                 23     -0.225370  2 C  py         
 
- Vector   34  Occ=0.000000D+00  E= 2.907745D+00  Symmetry=a1
-              MO Center=  3.0D-18, -1.4D-17, -5.3D-01, r^2= 1.2D+00
+ Vector   34  Occ=0.000000D+00  E= 2.908319D+00  Symmetry=a1
+              MO Center=  1.2D-17,  1.9D-17, -5.3D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.579777  1 O  s                  9      1.557328  1 O  pz         
-    21     -1.564094  2 C  s                 15      1.295195  1 O  dzz        
-    20      1.037532  2 C  pz                30     -0.819815  2 C  dzz        
-     2     -0.777208  1 O  s                 24      0.775070  2 C  pz         
-    17     -0.725678  2 C  s                 10     -0.679726  1 O  dxx        
+     6      2.581257  1 O  s                  9      1.558260  1 O  pz         
+    21     -1.564165  2 C  s                 15      1.296004  1 O  dzz        
+    20      1.038740  2 C  pz                30     -0.819905  2 C  dzz        
+     2     -0.777193  1 O  s                 24      0.775165  2 C  pz         
+    17     -0.726936  2 C  s                 10     -0.679825  1 O  dxx        
 
- Vector   35  Occ=0.000000D+00  E= 3.724383D+00  Symmetry=a1
-              MO Center= -5.8D-17, -4.3D-17, -8.2D-01, r^2= 1.0D+00
+ Vector   35  Occ=0.000000D+00  E= 3.724653D+00  Symmetry=a1
+              MO Center=  8.2D-17,  3.9D-17, -8.2D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      4.526439  1 O  s                 10     -1.698392  1 O  dxx        
-    13     -1.698392  1 O  dyy               21     -1.533546  2 C  s          
-    15     -1.407804  1 O  dzz                9      0.952065  1 O  pz         
-    24      0.796719  2 C  pz                 1     -0.491906  1 O  s          
-    17      0.329772  2 C  s                  5     -0.203329  1 O  pz         
+     6      4.529232  1 O  s                 10     -1.698684  1 O  dxx        
+    13     -1.698684  1 O  dyy               21     -1.535882  2 C  s          
+    15     -1.408251  1 O  dzz                9      0.952809  1 O  pz         
+    24      0.797410  2 C  pz                 1     -0.492009  1 O  s          
+    17      0.328494  2 C  s                  5     -0.203536  1 O  pz         
 
- Vector   36  Occ=0.000000D+00  E= 4.239932D+00  Symmetry=a1
-              MO Center= -2.6D-17, -5.3D-16,  5.4D-01, r^2= 8.5D-01
+ Vector   36  Occ=0.000000D+00  E= 4.240401D+00  Symmetry=a1
+              MO Center=  5.1D-16,  2.4D-16,  5.4D-01, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      2.885777  2 C  s                 30     -2.131584  2 C  dzz        
-    21      2.076913  2 C  s                 25     -1.804931  2 C  dxx        
-    28     -1.804931  2 C  dyy               15      0.528020  1 O  dzz        
-    16     -0.482883  2 C  s                 32     -0.484599  3 H  s          
-    34     -0.484599  4 H  s                 36     -0.484599  5 H  s          
+    17      2.885704  2 C  s                 30     -2.131770  2 C  dzz        
+    21      2.076619  2 C  s                 25     -1.804984  2 C  dxx        
+    28     -1.804984  2 C  dyy               15      0.527385  1 O  dzz        
+    16     -0.482932  2 C  s                 32     -0.484629  3 H  s          
+    34     -0.484629  4 H  s                 36     -0.484629  5 H  s          
 
 
  center of mass
  --------------
- x =   0.00000000 y =   0.00000000 z =  -0.24258168
+ x =   0.00000000 y =  -0.00000000 z =  -0.24230427
 
  moments of inertia (a.u.)
  ------------------
-          65.226374482304          -0.000000000000          -0.000000000000
-          -0.000000000000          65.226374482304          -0.000000000000
-          -0.000000000000          -0.000000000000          11.228480091386
+          65.189644158829           0.000000000000           0.000000000000
+           0.000000000000          65.189644158829           0.000000000000
+           0.000000000000           0.000000000000          11.227856823837
 
      Multipole analysis of the density
      ---------------------------------
@@ -7923,20 +8057,23 @@ task dft optimize
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -1.000000     -9.000000     -9.000000     17.000000
 
-     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     1   0 0 1      1.054670      0.972091      0.972091     -0.889511
+     1   1 0 0      0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000     -0.000000
+     1   0 0 1      1.058101      0.971785      0.971785     -0.885470
 
-     2   2 0 0    -11.700902     -8.635776     -8.635776      5.570650
+     2   2 0 0    -11.697799     -8.634070     -8.634070      5.570340
      2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0    -11.700902     -8.635776     -8.635776      5.570650
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2    -14.435931    -25.360658    -25.360658     36.285386
+     2   1 0 1      0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0    -11.697799     -8.634070     -8.634070      5.570340
+     2   0 1 1     -0.000000      0.000000      0.000000     -0.000000
+     2   0 0 2    -14.436833    -25.350451    -25.350451     36.264068
+
+
+ Parallel integral file used       4 records with       0 large values
 
  Line search: 
-     step= 1.00 grad=-1.4D-10 hess= 4.1D-09 energy=   -115.194360 mode=accept  
- new step= 1.00                   predicted energy=   -115.194360
+     step= 1.00 grad=-2.5D-10 hess=-9.0D-09 energy=   -115.192164 mode=accept  
+ new step= 1.00                   predicted energy=   -115.192164
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
   no constraints, skipping    0.0000000000000000     
@@ -7953,11 +8090,11 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000     0.00000000     0.00000000    -0.82574311
-    2 c                    6.0000     0.00000000     0.00000000     0.51110821
-    3 h                    1.0000     0.72109662     0.72109662     1.02286218
-    4 h                    1.0000     0.26393968    -0.98503631     1.02286218
-    5 h                    1.0000    -0.98503631     0.26393968     1.02286218
+    1 o                    8.0000     0.00000000     0.00000000    -0.82537520
+    2 c                    6.0000     0.00000000     0.00000000     0.51102083
+    3 h                    1.0000     0.72107661     0.72107661     1.02276867
+    4 h                    1.0000     0.26393236    -0.98500897     1.02276867
+    5 h                    1.0000    -0.98500897     0.26393236     1.02276867
 
       Atomic Mass 
       ----------- 
@@ -7967,13 +8104,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      34.2627906904
+ Effective nuclear repulsion energy (a.u.)      34.2706844449
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -0.8895111843
+     0.0000000000    -0.0000000000    -0.8854699558
 
       Symmetry information
       --------------------
@@ -8024,29 +8161,16 @@ task dft optimize
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  6.000  2.000
-    3  1.000  1.300
-    4  1.000  1.300
-    5  1.000  1.300
 
  solvent accessible surface
  --------------------------
 
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
-     1    0.00000000    0.00000000   -1.56042822     1.720
-     2    0.00000000    0.00000000    0.96585447     2.000
-     3    1.36267503    1.36267503    1.93292925     1.300
-     4    0.49877368   -1.86144871    1.93292925     1.300
-     5   -1.86144871    0.49877368    1.93292925     1.300
+     1    0.00000000    0.00000000   -1.55973296     1.720
+     2    0.00000000    0.00000000    0.96568935     2.000
+     3    1.36263721    1.36263721    1.93275254     1.300
+     4    0.49875983   -1.86139704    1.93275254     1.300
+     5   -1.86139704    0.49875983    1.93275254     1.300
  number of segments per atom =         32
  number of   points per atom =         32
  atom (   nspa,  nppa )
@@ -8057,16 +8181,29 @@ task dft optimize
     4 (     16,     0 )       0
     5 (     16,     0 )       0
  number of -cosmo- surface points =       93
- molecular surface =     64.994 angstrom**2
- molecular volume  =     36.555 angstrom**3
+ molecular surface =     64.989 angstrom**2
+ molecular volume  =     36.551 angstrom**3
  G(cav/disp)       =      1.185 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  6.000  2.000
+    3  1.000  1.300
+    4  1.000  1.300
+    5  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
 
   The DFT is already converged 
 
-         Total DFT energy =   -115.194360008115
+         Total DFT energy =   -115.192163639793
 
 
             General Information
@@ -8080,7 +8217,7 @@ task dft optimize
           Charge           :    -1
           Spin multiplicity:     1
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    36
                      number of shells:    18
           Convergence on energy requested:  1.00D-06
@@ -8122,7 +8259,7 @@ task dft optimize
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -8151,24 +8288,24 @@ task dft optimize
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 o       0.000000   0.000000  -1.560428   -0.000000   0.000000   0.000000
-   2 c       0.000000   0.000000   0.965854    0.000000   0.000000   0.000000
-   3 h       1.362675   1.362675   1.932929    0.000000   0.000000  -0.000000
-   4 h       0.498774  -1.861449   1.932929    0.000000  -0.000000  -0.000000
-   5 h      -1.861449   0.498774   1.932929   -0.000000   0.000000  -0.000000
+   1 o       0.000000   0.000000  -1.559733    0.000000  -0.000000   0.000000
+   2 c       0.000000   0.000000   0.965689    0.000000   0.000000   0.000000
+   3 h       1.362637   1.362637   1.932753    0.000000   0.000000  -0.000000
+   4 h       0.498760  -1.861397   1.932753    0.000000  -0.000000  -0.000000
+   5 h      -1.861397   0.498760   1.932753   -0.000000   0.000000  -0.000000
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.04   |       0.26   |
+                 |  CPU   |       0.00   |       0.13   |
                  ----------------------------------------
-                 |  WALL  |       0.04   |       0.26   |
+                 |  WALL  |       0.00   |       0.13   |
                  ----------------------------------------
   no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1    -115.19436001  3.9D-09  0.00000  0.00000  0.00001  0.00001     11.4
+@    1    -115.19216364 -9.2D-09  0.00000  0.00000  0.00001  0.00001      6.3
                                      ok       ok       ok       ok  
 
 
@@ -8180,16 +8317,16 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.33685   -0.00000
-    2 Stretch                  2     3                       1.14099    0.00000
-    3 Stretch                  2     4                       1.14099    0.00000
-    4 Stretch                  2     5                       1.14099    0.00000
-    5 Bend                     1     2     3               116.64867   -0.00000
-    6 Bend                     1     2     4               116.64867   -0.00000
-    7 Bend                     1     2     5               116.64867   -0.00000
-    8 Bend                     3     2     4               101.43446    0.00000
-    9 Bend                     3     2     5               101.43446    0.00000
-   10 Bend                     4     2     5               101.43446    0.00000
+    1 Stretch                  1     2                       1.33640   -0.00000
+    2 Stretch                  2     3                       1.14096   -0.00000
+    3 Stretch                  2     4                       1.14096   -0.00000
+    4 Stretch                  2     5                       1.14096   -0.00000
+    5 Bend                     1     2     3               116.64903   -0.00000
+    6 Bend                     1     2     4               116.64903   -0.00000
+    7 Bend                     1     2     5               116.64903   -0.00000
+    8 Bend                     3     2     4               101.43401    0.00000
+    9 Bend                     3     2     5               101.43401    0.00000
+   10 Bend                     4     2     5               101.43401    0.00000
 
 
       ----------------------
@@ -8199,7 +8336,7 @@ task dft optimize
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1    -115.19436001  3.9D-09  0.00000  0.00000  0.00001  0.00001     11.4
+@    1    -115.19216364 -9.2D-09  0.00000  0.00000  0.00001  0.00001      6.3
                                      ok       ok       ok       ok  
 
 
@@ -8211,16 +8348,16 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value     Gradient
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.33685   -0.00000
-    2 Stretch                  2     3                       1.14099    0.00000
-    3 Stretch                  2     4                       1.14099    0.00000
-    4 Stretch                  2     5                       1.14099    0.00000
-    5 Bend                     1     2     3               116.64867   -0.00000
-    6 Bend                     1     2     4               116.64867   -0.00000
-    7 Bend                     1     2     5               116.64867   -0.00000
-    8 Bend                     3     2     4               101.43446    0.00000
-    9 Bend                     3     2     5               101.43446    0.00000
-   10 Bend                     4     2     5               101.43446    0.00000
+    1 Stretch                  1     2                       1.33640   -0.00000
+    2 Stretch                  2     3                       1.14096   -0.00000
+    3 Stretch                  2     4                       1.14096   -0.00000
+    4 Stretch                  2     5                       1.14096   -0.00000
+    5 Bend                     1     2     3               116.64903   -0.00000
+    6 Bend                     1     2     4               116.64903   -0.00000
+    7 Bend                     1     2     5               116.64903   -0.00000
+    8 Bend                     3     2     4               101.43401    0.00000
+    9 Bend                     3     2     5               101.43401    0.00000
+   10 Bend                     4     2     5               101.43401    0.00000
 
 
 
@@ -8231,11 +8368,11 @@ task dft optimize
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 o                    8.0000     0.00000000     0.00000000    -0.82574311
-    2 c                    6.0000     0.00000000     0.00000000     0.51110821
-    3 h                    1.0000     0.72109662     0.72109662     1.02286218
-    4 h                    1.0000     0.26393968    -0.98503631     1.02286218
-    5 h                    1.0000    -0.98503631     0.26393968     1.02286218
+    1 o                    8.0000     0.00000000     0.00000000    -0.82537520
+    2 c                    6.0000     0.00000000     0.00000000     0.51102083
+    3 h                    1.0000     0.72107661     0.72107661     1.02276867
+    4 h                    1.0000     0.26393236    -0.98500897     1.02276867
+    5 h                    1.0000    -0.98500897     0.26393236     1.02276867
 
       Atomic Mass 
       ----------- 
@@ -8245,13 +8382,13 @@ task dft optimize
       h                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)      34.2627906904
+ Effective nuclear repulsion energy (a.u.)      34.2706844449
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000    -0.8895111843
+     0.0000000000    -0.0000000000    -0.8854699558
 
       Symmetry information
       --------------------
@@ -8278,26 +8415,26 @@ task dft optimize
 
       Type          Name      I     J     K     L     M      Value       Change
       ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
-    1 Stretch                  1     2                       1.33685   -0.00000
-    2 Stretch                  2     3                       1.14099   -0.00000
-    3 Stretch                  2     4                       1.14099   -0.00000
-    4 Stretch                  2     5                       1.14099   -0.00000
-    5 Bend                     1     2     3               116.64867    0.00048
-    6 Bend                     1     2     4               116.64867    0.00048
-    7 Bend                     1     2     5               116.64867    0.00048
-    8 Bend                     3     2     4               101.43446   -0.00059
-    9 Bend                     3     2     5               101.43446   -0.00059
-   10 Bend                     4     2     5               101.43446   -0.00059
+    1 Stretch                  1     2                       1.33640    0.00000
+    2 Stretch                  2     3                       1.14096   -0.00001
+    3 Stretch                  2     4                       1.14096   -0.00001
+    4 Stretch                  2     5                       1.14096   -0.00001
+    5 Bend                     1     2     3               116.64903   -0.00036
+    6 Bend                     1     2     4               116.64903   -0.00036
+    7 Bend                     1     2     5               116.64903   -0.00036
+    8 Bend                     3     2     4               101.43401    0.00044
+    9 Bend                     3     2     5               101.43401    0.00044
+   10 Bend                     4     2     5               101.43401    0.00044
 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
        center one      |      center two      | atomic units |  angstroms
  ------------------------------------------------------------------------------
-    2 c                |   1 o                |     2.52628  |     1.33685
-    3 h                |   2 c                |     2.15615  |     1.14099
-    4 h                |   2 c                |     2.15615  |     1.14099
-    5 h                |   2 c                |     2.15615  |     1.14099
+    2 c                |   1 o                |     2.52542  |     1.33640
+    3 h                |   2 c                |     2.15610  |     1.14096
+    4 h                |   2 c                |     2.15610  |     1.14096
+    5 h                |   2 c                |     2.15610  |     1.14096
  ------------------------------------------------------------------------------
                          number of included internuclear distances:          4
  ==============================================================================
@@ -8322,7 +8459,7 @@ task dft optimize
 
 
 
- Task  times  cpu:        3.9s     wall:        3.9s
+ Task  times  cpu:        1.9s     wall:        1.9s
 
 
                                 NWChem Input Module
@@ -8339,11 +8476,11 @@ task dft optimize
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 2438     2438     1.73e+05 1.11e+04 5.71e+04    0        0     1.58e+04 
-number of processes/call 2.39e+13 2.27e+13 -1.22e+14 0.00e+00 0.00e+00
-bytes total:             7.02e+07 1.79e+07 3.70e+07 0.00e+00 0.00e+00 1.26e+05
-bytes remote:            3.68e+06 1.29e+06 2.08e+06 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 395136 bytes
+calls: 2289     2289     7.73e+04 7251     1.97e+04    0        0     4506     
+number of processes/call 6.49e+13 -4.75e+14 4.70e+13 0.00e+00 0.00e+00
+bytes total:             4.15e+07 1.21e+07 1.95e+07 0.00e+00 0.00e+00 3.60e+04
+bytes remote:            1.24e+07 2.18e+06 6.82e+06 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 272352 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
@@ -8355,9 +8492,9 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	        27	        57
 	current total bytes		         0	         0
-	maximum total bytes		 668664480	  32697480
-	maximum total K-bytes		    668665	     32698
-	maximum total M-bytes		       669	        33
+	maximum total bytes		   2285184	  32697448
+	maximum total K-bytes		      2286	     32698
+	maximum total M-bytes		         3	        33
 
 
                                      CITATION
@@ -8365,33 +8502,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-    S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
-      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
             D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
         P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
       M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
 
- Total times  cpu:       11.2s     wall:       11.4s
+ Total times  cpu:        6.3s     wall:        6.3s
diff --git a/QA/tests/cosmo_na/cosmo_na.out b/QA/tests/cosmo_na/cosmo_na.out
index 6b841b20e92..9486e8df5a7 100644
--- a/QA/tests/cosmo_na/cosmo_na.out
+++ b/QA/tests/cosmo_na/cosmo_na.out
@@ -1,6 +1,5 @@
- argument  1 = cosmo_na.nw
-All connections between all procs tested: SUCCESS
- 
+ argument  1 = ./cosmo_na.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -25,26 +24,26 @@ task scf energy
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.5
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2013
+
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -60,20 +59,21 @@ task scf energy
            Job information
            ---------------
 
-    hostname        = arcen
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Thu Oct 16 12:16:20 2014
-
-    compiled        = Thu_Oct_16_12:14:56_2014
-    source          = /home/d3y133/nwchem-dev/nwchem-newest
-    nwchem branch   = Development
-    nwchem revision = 26300
-    ga revision     = 10506
-    input           = cosmo_na.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:56:31 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_na.nw
     prefix          = cosmo_na_dat.
     data base       = ./cosmo_na_dat.db
     status          = startup
-    nproc           =        1
+    nproc           =        4
     time left       =     -1s
 
 
@@ -81,8 +81,8 @@ task scf energy
            Memory information
            ------------------
 
-    heap     =   13107200 doubles =    100.0 Mbytes
-    stack    =   13107197 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
     total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
@@ -91,39 +91,39 @@ task scf energy
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
                                         Na+
                                         ---
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
- 
- 
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 na                  11.0000     0.00000000     0.00000000     0.00000000
- 
+
       Atomic Mass 
       ----------- 
- 
+
       na                22.989800
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -132,14 +132,14 @@ task scf energy
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
             XYZ format geometry
             -------------------
      1
  geometry
  na                    0.00000000     0.00000000     0.00000000
- 
+
                       Basis "ao basis" -> "" (cartesian)
                       -----
   na (Sodium)
@@ -152,35 +152,35 @@ task scf energy
   1 S  9.46797000E+01  0.252629
   1 S  2.97345000E+01  0.493242
   1 S  1.00063000E+01  0.313169
- 
+
   2 S  1.50963000E+02 -0.003542
   2 S  3.55878000E+01 -0.043959
   2 S  1.11683000E+01 -0.109752
   2 S  3.90201000E+00  0.187398
   2 S  1.38177000E+00  0.646699
   2 S  4.66382000E-01  0.306058
- 
+
   3 P  1.50963000E+02  0.005002
   3 P  3.55878000E+01  0.035511
   3 P  1.11683000E+01  0.142825
   3 P  3.90201000E+00  0.338620
   3 P  1.38177000E+00  0.451579
   3 P  4.66382000E-01  0.273271
- 
+
   4 S  4.97966000E-01 -0.248503
   4 S  8.43530000E-02 -0.131704
   4 S  6.66350000E-02  1.233520
- 
+
   5 P  4.97966000E-01 -0.023023
   5 P  8.43530000E-02  0.950359
   5 P  6.66350000E-02  0.059858
- 
+
   6 S  2.59544000E-02  1.000000
- 
+
   7 P  2.59544000E-02  1.000000
- 
+
   8 D  1.75000000E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -190,7 +190,7 @@ task scf energy
  na                          6-31g*                  8       19   4s3p1d
 
 
- 
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -204,15 +204,6 @@ task scf energy
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 11.000  1.755
 
  solvent accessible surface
  --------------------------
@@ -220,24 +211,33 @@ task scf energy
  ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
      1    0.00000000    0.00000000    0.00000000     1.755
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
     1 (     32,     0 )       0
  number of -cosmo- surface points =       32
- molecular surface =      1.935 angstrom**2
- molecular volume  =      1.132 angstrom**3
- G(cav/disp)       =      0.870 kcal/mol
+ molecular surface =     38.705 angstrom**2
+ molecular volume  =     22.642 angstrom**3
+ G(cav/disp)       =      1.054 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 11.000  1.755
  ...... end of -cosmo- initialization ......
 
 
                                  NWChem SCF Module
                                  -----------------
- 
- 
+
+
                                         Na+
- 
- 
+
+
 
   ao basis        = "ao basis"
   functions       =    19
@@ -260,16 +260,16 @@ task scf energy
 
 
 
- Forming initial guess at       0.0s
+ Forming initial guess at       0.1s
+
 
- 
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:        -161.84139203
 
  Renormalizing density from      11.00 to     10
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -278,9 +278,9 @@ task scf energy
  2-e energy   =      54.517110
  HOMO         =      -2.550013
  LUMO         =      -0.357699
- 
 
- Starting SCF solution at       0.1s
+
+ Starting SCF solution at       0.2s
 
 
 
@@ -298,70 +298,73 @@ task scf energy
 
 
  Integral file          = ./cosmo_na_dat.aoints.0
- Record size in doubles =    65536    No. of integs per rec  =    43688
- Max. records in memory =        2    Max. records in file   = ********
- No. of bits per label  =        8    No. of bits per value  =       64
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 120030
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+File balance: exchanges=     0  moved=     0  time=   0.0
 
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
                  1     -161.6427062967  4.80D-01  2.07D-01      0.2
-                 2     -161.6591185609  4.89D-02  1.78D-02      0.2
-                 3     -161.6592883161  8.44D-04  3.19D-04      0.2
-                 4     -161.6592883669  9.05D-07  5.75D-07      0.2
+                 2     -161.6591185609  4.89D-02  1.87D-02      0.3
+                 3     -161.6592883161  8.44D-04  3.24D-04      0.3
+                 4     -161.6592883669  9.05D-07  5.75D-07      0.3
      COSMO solvation phase
  Alternative 1
  -atmefc- energy =      -3.274474614338
  -elcefc- energy =       2.976774772705
- -efcefc- energy =       0.146683706289
- -lambda- energy =      -0.002166214528
- -solnrg- energy =      -0.151016135344
- -allefc- energy =      -0.297699841633     -0.293367412578
- -ecos  - energy =      -3.125624693522
+ -efcefc- energy =       0.147649262952
+ -lambda- energy =      -0.001200657864
+ -solnrg- energy =      -0.150050578681
+ -allefc- energy =      -0.297699841633     -0.295298525904
+ -ecos  - energy =      -3.126825351386
  Alternative 2
  -atmefc- energy =      -3.274474614338
  -elcefc- energy =       2.976774772705
  -allefc- energy =      -0.297699841633
  -solnrg- energy =      -0.148849920817
- -ecos  - energy =      -3.125624693522
+ -ecos  - energy =      -3.126825351386
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -161.8081382877  2.35D-03  1.21D-03      0.2
+                 1     -161.8093389455  2.35D-03  1.21D-03      0.3
  Alternative 1
  -atmefc- energy =      -3.274474614338
  -elcefc- energy =       2.976773828712
- -efcefc- energy =       0.146683706289
- -lambda- energy =      -0.002166686524
- -solnrg- energy =      -0.151017079337
- -allefc- energy =      -0.297700785626     -0.293367412578
- -ecos  - energy =      -3.125624221525
+ -efcefc- energy =       0.147649262952
+ -lambda- energy =      -0.001201129861
+ -solnrg- energy =      -0.150051522674
+ -allefc- energy =      -0.297700785626     -0.295298525904
+ -ecos  - energy =      -3.126825351386
  Alternative 2
  -atmefc- energy =      -3.274474614338
  -elcefc- energy =       2.976773828712
  -allefc- energy =      -0.297700785626
  -solnrg- energy =      -0.148850392813
- -ecos  - energy =      -3.125624221525
-                 2     -161.8081382766  2.10D-06  1.22D-06      0.2
+ -ecos  - energy =      -3.126825351386
+                 2     -161.8093394065  2.10D-06  1.22D-06      0.3
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =      -161.6592883669
-                 sol phase energy =      -161.8081382766
- (electrostatic) solvation energy =         0.1488499097 (   93.40 kcal/mol)
+                 sol phase energy =      -161.8093394065
+ (electrostatic) solvation energy =         0.1500510396 (   94.16 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -161.808138276593
-      One-electron energy =   -221.768241318702
-      Two-electron energy =     63.085727263635
+         Total SCF energy =   -161.809339406455
+      One-electron energy =   -221.768241318703
+      Two-electron energy =     63.085727263634
  Nuclear repulsion energy =      0.000000000000
-             COSMO energy =     -3.125624221525
+             COSMO energy =     -3.126825351386
 
-        Time for solution =      0.1s
+        Time for solution =      0.2s
 
 
              Final eigenvalues
@@ -381,112 +384,111 @@ task scf energy
    11    0.2557
    12    0.2557
    13    0.2557
-   14    0.5203
-   15    0.5203
- 
+   14    0.5204
+   15    0.5204
+
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
- 
+
  Vector    2  Occ=2.000000D+00  E=-2.787102D+00
-              MO Center= -9.1D-17, -1.7D-16, -1.2D-16, r^2= 2.1D-01
+              MO Center= -1.7D-17,  8.6D-18, -6.2D-18, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.028271  1 Na s                  1     -0.245818  1 Na s          
- 
+
  Vector    3  Occ=2.000000D+00  E=-1.509446D+00
-              MO Center= -1.6D-17, -1.6D-17,  3.9D-17, r^2= 2.3D-01
+              MO Center=  6.3D-18, -2.2D-17,  9.3D-19, r^2= 2.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.919659  1 Na pz                 3     -0.317366  1 Na px         
-     4     -0.226426  1 Na py         
- 
+     5      0.771337  1 Na pz                 4      0.624058  1 Na py         
+
  Vector    4  Occ=2.000000D+00  E=-1.509446D+00
-              MO Center=  1.7D-17,  2.2D-17,  1.1D-18, r^2= 2.3D-01
+              MO Center= -4.6D-17,  2.7D-17,  4.2D-17, r^2= 2.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.792952  1 Na px                 4     -0.593933  1 Na py         
- 
+     4      0.725526  1 Na py                 5     -0.519800  1 Na pz         
+     3      0.448534  1 Na px         
+
  Vector    5  Occ=2.000000D+00  E=-1.509446D+00
-              MO Center=  7.6D-17,  1.3D-16,  6.7D-17, r^2= 2.3D-01
+              MO Center= -1.3D-17,  3.5D-18, -1.7D-17, r^2= 2.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.770543  1 Na py                 3      0.517946  1 Na px         
-     5      0.368452  1 Na pz         
- 
+     3      0.885001  1 Na px                 5      0.364157  1 Na pz         
+     4     -0.286226  1 Na py         
+
  Vector    6  Occ=0.000000D+00  E= 3.051388D-02
-              MO Center= -2.1D-16, -3.6D-16,  8.1D-18, r^2= 1.1D+01
+              MO Center=  6.5D-16,  1.1D-15, -6.3D-16, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      1.583403  1 Na s                  6     -1.057817  1 Na s          
      2     -0.210845  1 Na s                 14      0.204996  1 Na dxx        
     17      0.204996  1 Na dyy               19      0.204996  1 Na dzz        
- 
+
  Vector    7  Occ=0.000000D+00  E= 5.804728D-02
-              MO Center=  1.5D-16,  1.6D-16, -2.5D-16, r^2= 1.5D+01
+              MO Center= -4.8D-16,  4.9D-17,  2.3D-17, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      0.918059  1 Na pz                12     -0.566144  1 Na py         
-    11     -0.277772  1 Na px         
- 
+    11      1.103029  1 Na px                 7     -0.180180  1 Na px         
+
  Vector    8  Occ=0.000000D+00  E= 5.804728D-02
-              MO Center= -9.0D-18, -5.6D-17, -6.2D-17, r^2= 1.5D+01
+              MO Center= -2.2D-16, -1.6D-15, -2.7D-16, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.076778  1 Na px                13      0.202183  1 Na pz         
-    12     -0.200449  1 Na py                 7     -0.175892  1 Na px         
- 
+    12      1.093602  1 Na py                 8     -0.178640  1 Na py         
+    13      0.161235  1 Na pz         
+
  Vector    9  Occ=0.000000D+00  E= 5.804728D-02
-              MO Center= -3.7D-17,  3.9D-16,  3.1D-16, r^2= 1.5D+01
+              MO Center= -1.1D-16, -1.8D-16,  1.4D-15, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.937982  1 Na py                13      0.597326  1 Na pz         
-     8     -0.153219  1 Na py         
- 
+    13      1.100790  1 Na pz                 9     -0.179814  1 Na pz         
+    12     -0.153238  1 Na py         
+
  Vector   10  Occ=0.000000D+00  E= 1.573475D-01
-              MO Center= -6.4D-17,  2.4D-16, -1.5D-15, r^2= 1.1D+01
+              MO Center=  7.9D-17, -2.9D-15, -6.4D-16, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      6      4.222902  1 Na s                 10     -2.228397  1 Na s          
     14     -0.757796  1 Na dxx               17     -0.757796  1 Na dyy        
     19     -0.757796  1 Na dzz        
- 
+
  Vector   11  Occ=0.000000D+00  E= 2.556728D-01
-              MO Center= -5.0D-16, -2.1D-16,  2.4D-16, r^2= 6.8D+00
+              MO Center= -3.1D-16, -5.1D-16,  2.0D-15, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.341782  1 Na px                11     -0.761929  1 Na px         
-     8      0.235967  1 Na py                 3     -0.211674  1 Na px         
- 
+     9      1.320286  1 Na pz                13     -0.749722  1 Na pz         
+     8      0.284786  1 Na py                 7     -0.216506  1 Na px         
+     5     -0.208283  1 Na pz                12     -0.161715  1 Na py         
+
  Vector   12  Occ=0.000000D+00  E= 2.556728D-01
-              MO Center= -6.3D-18, -4.1D-16,  1.6D-15, r^2= 6.8D+00
+              MO Center= -2.8D-16,  4.0D-16, -1.2D-15, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.304758  1 Na pz                13     -0.740905  1 Na pz         
-     8     -0.367277  1 Na py                12      0.208558  1 Na py         
-     5     -0.205833  1 Na pz                 7      0.183977  1 Na px         
- 
+     8      1.082791  1 Na py                 7     -0.755590  1 Na px         
+    12     -0.614861  1 Na py                11      0.429060  1 Na px         
+     9     -0.357463  1 Na pz                13      0.202985  1 Na pz         
+     4     -0.170817  1 Na py         
+
  Vector   13  Occ=0.000000D+00  E= 2.556728D-01
-              MO Center=  1.4D-16, -1.3D-16, -3.2D-16, r^2= 6.8D+00
+              MO Center=  1.8D-16,  1.1D-15,  7.5D-17, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.296364  1 Na py                12     -0.736138  1 Na py         
-     9      0.392003  1 Na pz                13     -0.222598  1 Na pz         
-     4     -0.204509  1 Na py                 7     -0.192110  1 Na px         
- 
- Vector   14  Occ=0.000000D+00  E= 5.202791D-01
-              MO Center=  2.5D-16,  3.4D-16,  4.9D-16, r^2= 2.8D+00
+     7      1.119528  1 Na px                 8      0.785871  1 Na py         
+    11     -0.635722  1 Na px                12     -0.446256  1 Na py         
+     3     -0.176612  1 Na px         
+
+ Vector   14  Occ=0.000000D+00  E= 5.204063D-01
+              MO Center=  2.0D-16, -1.0D-16, -4.0D-16, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.513986  1 Na dyz               16     -0.698197  1 Na dxz        
-    15      0.469434  1 Na dxy        
- 
- Vector   15  Occ=0.000000D+00  E= 5.202791D-01
-              MO Center=  1.1D-16,  7.8D-17, -2.1D-16, r^2= 2.8D+00
+    16      1.697063  1 Na dxz               15      0.342878  1 Na dxy        
+
+ Vector   15  Occ=0.000000D+00  E= 5.204063D-01
+              MO Center= -8.1D-17,  8.2D-16,  2.3D-15, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      1.570102  1 Na dxz               18      0.590186  1 Na dyz        
-    15      0.431812  1 Na dxy        
- 
+    18      1.728549  1 Na dyz        
+
 
  center of mass
  --------------
@@ -497,43 +499,43 @@ task scf energy
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
- 
+
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
     1 Na  11    10.00   2.00  2.00  5.99  0.00  0.01  0.00 -0.00 -0.00
- 
+
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
- 
+
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
      0   0 0 0      1.000000      0.000000     11.000000
- 
+
      1   1 0 0      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000      0.000000      0.000000
      1   0 0 1     -0.000000      0.000000      0.000000
- 
+
      2   2 0 0     -2.153342      0.000000      0.000000
      2   1 1 0      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000      0.000000      0.000000
      2   0 2 0     -2.153342      0.000000      0.000000
-     2   0 1 1      0.000000      0.000000      0.000000
+     2   0 1 1     -0.000000      0.000000      0.000000
      2   0 0 2     -2.153342      0.000000      0.000000
- 
 
- Parallel integral file used       1 records with       0 large values
+
+ Parallel integral file used       4 records with       0 large values
+
+
+ Task  times  cpu:        0.3s     wall:        0.3s
 
 
- Task  times  cpu:        0.2s     wall:        0.2s
- 
- 
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -544,12 +546,12 @@ task scf energy
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  200      200     1506      891      792        0        0       36     
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total:             7.76e+05 5.07e+05 1.17e+05 0.00e+00 0.00e+00 2.88e+02
-bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 39432 bytes
- 
+calls:  202      202      925      547      740        0        0       28     
+number of processes/call 1.82e+13 -8.30e+15 1.45e+13 0.00e+00 0.00e+00
+bytes total:             7.29e+05 4.31e+05 1.12e+05 0.00e+00 0.00e+00 2.24e+02
+bytes remote:            1.63e+04 1.65e+04 4.58e+03 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 32208 bytes
+
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -558,44 +560,64 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        21	        23
+	maximum number of blocks	        21	        25
 	current total bytes		         0	         0
-	maximum total bytes		   1065560	  22509384
-	maximum total K-bytes		      1066	     22510
+	maximum total bytes		   1589880	  22509416
+	maximum total K-bytes		      1590	     22510
 	maximum total M-bytes		         2	        23
- 
- 
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-        S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov,
-    F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-         P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein,
-    D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        0.2s     wall:        0.3s
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        0.4s     wall:        0.4s
diff --git a/QA/tests/cosmo_nacl/cosmo_nacl.out b/QA/tests/cosmo_nacl/cosmo_nacl.out
index a96028f5b79..983b57a33ba 100644
--- a/QA/tests/cosmo_nacl/cosmo_nacl.out
+++ b/QA/tests/cosmo_nacl/cosmo_nacl.out
@@ -1,6 +1,5 @@
- argument  1 = cosmo_nacl.nw
-All connections between all procs tested: SUCCESS
- 
+ argument  1 = ./cosmo_nacl.nw
+
 
 
 ============================== echo of input deck ==============================
@@ -27,26 +26,26 @@ task scf energy
 
                                          
                                          
- 
- 
-              Northwest Computational Chemistry Package (NWChem) 6.5
-              ------------------------------------------------------
- 
- 
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2013
+
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -62,20 +61,21 @@ task scf energy
            Job information
            ---------------
 
-    hostname        = arcen
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Thu Oct 16 12:17:03 2014
-
-    compiled        = Thu_Oct_16_12:14:56_2014
-    source          = /home/d3y133/nwchem-dev/nwchem-newest
-    nwchem branch   = Development
-    nwchem revision = 26300
-    ga revision     = 10506
-    input           = cosmo_nacl.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 13:55:51 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_nacl.nw
     prefix          = cosmo_nacl_dat.
     data base       = ./cosmo_nacl_dat.db
     status          = startup
-    nproc           =        1
+    nproc           =        4
     time left       =     -1s
 
 
@@ -83,8 +83,8 @@ task scf energy
            Memory information
            ------------------
 
-    heap     =   13107200 doubles =    100.0 Mbytes
-    stack    =   13107197 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
     total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
@@ -93,17 +93,17 @@ task scf energy
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
                                        NaCl
                                        ----
 
@@ -116,24 +116,26 @@ task scf energy
           ------
           auto-z
           ------
- 
- 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 na                  11.0000     0.00000000     0.00000000     1.63502637
     2 cl                  17.0000     0.00000000     0.00000000    -1.05795824
- 
+
       Atomic Mass 
       ----------- 
- 
+
       na                22.989800
       cl                34.968850
- 
+
 
  Effective nuclear repulsion energy (a.u.)      36.7459008846
 
@@ -141,39 +143,39 @@ task scf energy
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000000     0.0000000000     0.0000000000
- 
+     0.0000000000     0.0000000000    -0.0000000000
+
       Symmetry information
       --------------------
- 
+
  Group name             C4v       
  Group number             18
  Group order               8
  No. of unique centers     2
- 
+
       Symmetry unique atoms
- 
+
      1    2
- 
+
 
 
                                 Z-matrix (autoz)
                                 -------- 
 
  Units are Angstrom for bonds and degrees for angles
- 
+
       Type          Name      I     J     K     L     M      Value
       ----------- --------  ----- ----- ----- ----- ----- ----------
     1 Stretch                  1     2                       2.69298
- 
- 
+
+
             XYZ format geometry
             -------------------
      2
  geometry
  na                    0.00000000     0.00000000     1.63502637
  cl                    0.00000000     0.00000000    -1.05795824
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -198,35 +200,35 @@ task scf energy
   1 S  9.46797000E+01  0.252629
   1 S  2.97345000E+01  0.493242
   1 S  1.00063000E+01  0.313169
- 
+
   2 S  1.50963000E+02 -0.003542
   2 S  3.55878000E+01 -0.043959
   2 S  1.11683000E+01 -0.109752
   2 S  3.90201000E+00  0.187398
   2 S  1.38177000E+00  0.646699
   2 S  4.66382000E-01  0.306058
- 
+
   3 P  1.50963000E+02  0.005002
   3 P  3.55878000E+01  0.035511
   3 P  1.11683000E+01  0.142825
   3 P  3.90201000E+00  0.338620
   3 P  1.38177000E+00  0.451579
   3 P  4.66382000E-01  0.273271
- 
+
   4 S  4.97966000E-01 -0.248503
   4 S  8.43530000E-02 -0.131704
   4 S  6.66350000E-02  1.233520
- 
+
   5 P  4.97966000E-01 -0.023023
   5 P  8.43530000E-02  0.950359
   5 P  6.66350000E-02  0.059858
- 
+
   6 S  2.59544000E-02  1.000000
- 
+
   7 P  2.59544000E-02  1.000000
- 
+
   8 D  1.75000000E-01  1.000000
- 
+
   cl (Chlorine)
   -------------
             Exponent  Coefficients 
@@ -237,40 +239,40 @@ task scf energy
   1 S  1.03080000E+03  0.117286
   1 S  3.39908000E+02  0.362949
   1 S  1.24538000E+02  0.584149
- 
+
   2 S  1.24538000E+02  0.134177
   2 S  4.95135000E+01  0.624250
   2 S  2.08056000E+01  0.291756
- 
+
   3 S  6.58346000E+00  1.000000
- 
+
   4 S  2.56468000E+00  1.000000
- 
+
   5 S  5.59763000E-01  1.000000
- 
+
   6 S  1.83273000E-01  1.000000
- 
+
   7 P  5.89776000E+02  0.002391
   7 P  1.39849000E+02  0.018504
   7 P  4.51413000E+01  0.081377
   7 P  1.68733000E+01  0.221552
   7 P  6.74110000E+00  0.772569
- 
+
   8 P  6.74110000E+00 -1.572244
   8 P  2.77152000E+00  0.992389
- 
+
   9 P  1.02387000E+00  1.000000
- 
+
  10 P  3.81368000E-01  1.000000
- 
+
  11 P  1.09437000E-01  1.000000
- 
+
  12 S  4.83000000E-02  1.000000
- 
+
  13 P  4.83000000E-02  1.000000
- 
+
  14 D  7.50000000E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -281,7 +283,7 @@ task scf energy
  cl                         6-311+g*                14       31   7s6p1d
 
 
- 
+
  solvent parameters
  solvname_short: h2o     
  solvname_long:  water                              
@@ -295,16 +297,6 @@ task scf energy
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1 11.000  1.755
-    2 17.000  2.050
 
  solvent accessible surface
  --------------------------
@@ -313,25 +305,35 @@ task scf energy
      1    0.00000000    0.00000000    3.08975182     1.755
      2    0.00000000    0.00000000   -1.99925118     2.050
  number of segments per atom =         32
- number of   points per atom =        640
+ number of   points per atom =         32
  atom (   nspa,  nppa )
  ----------------------
     1 (     28,     0 )       0
     2 (     28,     0 )       0
  number of -cosmo- surface points =       56
- molecular surface =      3.991 angstrom**2
- molecular volume  =      2.562 angstrom**3
- G(cav/disp)       =      0.880 kcal/mol
+ molecular surface =     79.825 angstrom**2
+ molecular volume  =     51.241 angstrom**3
+ G(cav/disp)       =      1.259 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1 11.000  1.755
+    2 17.000  2.050
  ...... end of -cosmo- initialization ......
 
 
                                  NWChem SCF Module
                                  -----------------
- 
- 
+
+
                                        NaCl
- 
- 
+
+
 
   ao basis        = "ao basis"
   functions       =    50
@@ -356,22 +358,22 @@ task scf energy
 
       Symmetry analysis of basis
       --------------------------
- 
+
         a1         24
         a2          0
         b1          2
         b2          2
         e          22
- 
 
- Forming initial guess at       0.0s
 
- 
+ Forming initial guess at       0.1s
+
+
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:        -621.31943977
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -380,25 +382,25 @@ task scf energy
  2-e energy   =     278.040650
  HOMO         =      -0.441660
  LUMO         =      -0.055974
- 
- 
+
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a1          2 a2          3 b1          4 b2          5 e       
- 
+
   Orbital symmetries:
- 
+
      1 a1          2 a1          3 a1          4 a1          5 e       
      6 e           7 a1          8 a1          9 e          10 e       
     11 a1         12 a1         13 e          14 e          15 a1      
     16 e          17 e          18 a1         19 a1         20 e       
     21 e          22 a1         23 e          24 e       
- 
 
- Starting SCF solution at       0.5s
+
+ Starting SCF solution at       0.2s
 
 
 
@@ -413,357 +415,362 @@ task scf energy
      COSMO gas phase
 
  Integral file          = ./cosmo_nacl_dat.aoints.0
- Record size in doubles =    65536    No. of integs per rec  =    43688
- Max. records in memory =        6    Max. records in file   = ********
- No. of bits per label  =        8    No. of bits per value  =       64
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      4        Max. records in file   = 120115
+ No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 3.037D+04 #integrals = 2.139D+05 #direct =  0.0% #cached =100.0%
 
 
+File balance: exchanges=     0  moved=     0  time=   0.0
+
+
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -621.3886708351  5.84D-01  1.85D-01      1.0
-                 2     -621.4204581533  1.20D-01  3.41D-02      1.0
-                 3     -621.4212218215  4.45D-03  1.54D-03      1.0
-                 4     -621.4212241873  1.43D-05  6.46D-06      1.0
+                 1     -621.3886708351  5.84D-01  1.91D-01      0.4
+                 2     -621.4204581533  1.20D-01  3.41D-02      0.4
+                 3     -621.4212218215  4.45D-03  1.54D-03      0.5
+                 4     -621.4212241873  1.43D-05  6.46D-06      0.5
      COSMO solvation phase
  Alternative 1
- -atmefc- energy =       0.121378496812
- -elcefc- energy =      -0.261423664174
- -efcefc- energy =       0.070022583681
+ -atmefc- energy =       0.108215411212
+ -elcefc- energy =      -0.248951734521
+ -efcefc- energy =       0.070368161655
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.070022583681
- -allefc- energy =      -0.140045167362     -0.140045167362
- -ecos  - energy =       0.191401080493
+ -solnrg- energy =      -0.070368161655
+ -allefc- energy =      -0.140736323310     -0.140736323310
+ -ecos  - energy =       0.178583572867
  Alternative 2
- -atmefc- energy =       0.121378496812
- -elcefc- energy =      -0.261423664174
- -allefc- energy =      -0.140045167362
- -solnrg- energy =      -0.070022583681
- -ecos  - energy =       0.191401080493
+ -atmefc- energy =       0.108215411212
+ -elcefc- energy =      -0.248951734521
+ -allefc- energy =      -0.140736323310
+ -solnrg- energy =      -0.070368161655
+ -ecos  - energy =       0.178583572867
 
               iter       energy          gnorm     gmax       time
              ----- ------------------- --------- --------- --------
-                 1     -621.4912467709  1.85D-01  7.33D-02      1.1
+                 1     -621.4915923489  1.85D-01  7.42D-02      0.5
  Alternative 1
- -atmefc- energy =       0.058975320553
- -elcefc- energy =      -0.224911591848
- -efcefc- energy =       0.082968135648
+ -atmefc- energy =       0.047576216996
+ -elcefc- energy =      -0.214215064699
+ -efcefc- energy =       0.083319423851
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.082968135648
- -allefc- energy =      -0.165936271295     -0.165936271295
- -ecos  - energy =       0.141943456200
+ -solnrg- energy =      -0.083319423851
+ -allefc- energy =      -0.166638847703     -0.166638847703
+ -ecos  - energy =       0.130895640847
  Alternative 2
- -atmefc- energy =       0.058975320553
- -elcefc- energy =      -0.224911591848
- -allefc- energy =      -0.165936271295
- -solnrg- energy =      -0.082968135648
- -ecos  - energy =       0.141943456200
-                 2     -621.4990439401  4.11D-02  1.73D-02      1.2
+ -atmefc- energy =       0.047576216996
+ -elcefc- energy =      -0.214215064699
+ -allefc- energy =      -0.166638847703
+ -solnrg- energy =      -0.083319423851
+ -ecos  - energy =       0.130895640847
+                 2     -621.4993917484  4.05D-02  1.72D-02      0.6
  Alternative 1
- -atmefc- energy =       0.042575842620
- -elcefc- energy =      -0.214200581767
- -efcefc- energy =       0.085812369573
+ -atmefc- energy =       0.032022166461
+ -elcefc- energy =      -0.204235298635
+ -efcefc- energy =       0.086106566087
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.085812369573
- -allefc- energy =      -0.171624739147     -0.171624739147
- -ecos  - energy =       0.128388212193
+ -solnrg- energy =      -0.086106566087
+ -allefc- energy =      -0.172213132174     -0.172213132174
+ -ecos  - energy =       0.118128732548
  Alternative 2
- -atmefc- energy =       0.042575842620
- -elcefc- energy =      -0.214200581767
- -allefc- energy =      -0.171624739147
- -solnrg- energy =      -0.085812369573
- -ecos  - energy =       0.128388212193
-                 3     -621.4994401038  8.10D-03  3.14D-03      1.3
+ -atmefc- energy =       0.032022166461
+ -elcefc- energy =      -0.204235298635
+ -allefc- energy =      -0.172213132174
+ -solnrg- energy =      -0.086106566087
+ -ecos  - energy =       0.118128732548
+                 3     -621.4997756470  7.80D-03  3.04D-03      0.6
  Alternative 1
- -atmefc- energy =       0.039382519006
- -elcefc- energy =      -0.212006806157
- -efcefc- energy =       0.086312143575
+ -atmefc- energy =       0.029060845700
+ -elcefc- energy =      -0.202228501108
+ -efcefc- energy =       0.086583827704
  -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.086312143575
- -allefc- energy =      -0.172624287150     -0.172624287150
- -ecos  - energy =       0.125694662581
+ -solnrg- energy =      -0.086583827704
+ -allefc- energy =      -0.173167655408     -0.173167655408
+ -ecos  - energy =       0.115644673404
  Alternative 2
- -atmefc- energy =       0.039382519006
- -elcefc- energy =      -0.212006806157
- -allefc- energy =      -0.172624287150
- -solnrg- energy =      -0.086312143575
- -ecos  - energy =       0.125694662581
-                 4     -621.4994522519  1.47D-03  5.98D-04      1.5
+ -atmefc- energy =       0.029060845700
+ -elcefc- energy =      -0.202228501108
+ -allefc- energy =      -0.173167655408
+ -solnrg- energy =      -0.086583827704
+ -ecos  - energy =       0.115644673404
+                 4     -621.4997868792  1.39D-03  5.65D-04      0.7
  Alternative 1
- -atmefc- energy =       0.038796115086
- -elcefc- energy =      -0.211602388848
- -efcefc- energy =       0.086403136881
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.086403136881
- -allefc- energy =      -0.172806273762     -0.172806273762
- -ecos  - energy =       0.125199251967
+ -atmefc- energy =       0.028528230285
+ -elcefc- energy =      -0.201865993840
+ -efcefc- energy =       0.086668881778
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.086668881778
+ -allefc- energy =      -0.173337763555     -0.173337763555
+ -ecos  - energy =       0.115197112062
  Alternative 2
- -atmefc- energy =       0.038796115086
- -elcefc- energy =      -0.211602388848
- -allefc- energy =      -0.172806273762
- -solnrg- energy =      -0.086403136881
- -ecos  - energy =       0.125199251967
-                 5     -621.4994526563  2.70D-04  1.10D-04      1.6
+ -atmefc- energy =       0.028528230285
+ -elcefc- energy =      -0.201865993840
+ -allefc- energy =      -0.173337763555
+ -solnrg- energy =      -0.086668881778
+ -ecos  - energy =       0.115197112062
+                 5     -621.4997872381  2.50D-04  1.02D-04      0.8
  Alternative 1
- -atmefc- energy =       0.038688728097
- -elcefc- energy =      -0.211528277272
- -efcefc- energy =       0.086419774588
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.086419774588
- -allefc- energy =      -0.172839549175     -0.172839549175
- -ecos  - energy =       0.125108502684
+ -atmefc- energy =       0.028432638227
+ -elcefc- energy =      -0.201800879689
+ -efcefc- energy =       0.086684120731
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.086684120731
+ -allefc- energy =      -0.173368241462     -0.173368241462
+ -ecos  - energy =       0.115116758958
  Alternative 2
- -atmefc- energy =       0.038688728097
- -elcefc- energy =      -0.211528277272
- -allefc- energy =      -0.172839549175
- -solnrg- energy =      -0.086419774588
- -ecos  - energy =       0.125108502684
-                 6     -621.4994526699  4.96D-05  2.00D-05      1.7
+ -atmefc- energy =       0.028432638227
+ -elcefc- energy =      -0.201800879689
+ -allefc- energy =      -0.173368241462
+ -solnrg- energy =      -0.086684120731
+ -ecos  - energy =       0.115116758958
+                 6     -621.4997872496  4.50D-05  1.82D-05      0.8
  
                   COSMO solvation results
                   -----------------------
  
                  gas phase energy =      -621.4212241873
-                 sol phase energy =      -621.4994526699
- (electrostatic) solvation energy =         0.0782284826 (   49.09 kcal/mol)
+                 sol phase energy =      -621.4997872496
+ (electrostatic) solvation energy =         0.0785630624 (   49.30 kcal/mol)
 
 
        Final RHF  results 
        ------------------ 
 
-         Total SCF energy =   -621.499452669852
-      One-electron energy =   -938.797302797199
-      Two-electron energy =    280.426840740014
+         Total SCF energy =   -621.499787249645
+      One-electron energy =   -938.789662784609
+      Two-electron energy =    280.428857891357
  Nuclear repulsion energy =     36.745900884648
-             COSMO energy =      0.125108502684
+             COSMO energy =      0.115116758958
+
+        Time for solution =      0.6s
 
-        Time for solution =      1.2s
 
 
- 
        Symmetry analysis of molecular orbitals - final
        -----------------------------------------------
- 
+
   Numbering of irreducible representations: 
- 
+
      1 a1          2 a2          3 b1          4 b2          5 e       
- 
+
   Orbital symmetries:
- 
+
      1 a1          2 a1          3 a1          4 a1          5 e       
      6 e           7 a1          8 a1          9 e          10 e       
     11 a1         12 a1         13 e          14 e          15 a1      
     16 a1         17 e          18 e          19 a1         20 e       
     21 e          22 a1         23 a1         24 e       
- 
+
              Final eigenvalues
              -----------------
 
               1      
-    1 -104.7474
-    2  -40.4667
-    3  -10.4733
-    4   -7.9405
-    5   -7.9403
-    6   -7.9403
-    7   -2.7748
-    8   -1.4971
-    9   -1.4971
-   10   -1.4971
-   11   -0.9857
-   12   -0.4091
-   13   -0.4012
-   14   -0.4012
-   15    0.0360
-   16    0.0618
-   17    0.0619
-   18    0.0619
-   19    0.1359
-   20    0.1466
-   21    0.1466
-   22    0.1711
-   23    0.2328
-   24    0.2548
- 
+    1 -104.7472
+    2  -40.4659
+    3  -10.4731
+    4   -7.9403
+    5   -7.9401
+    6   -7.9401
+    7   -2.7739
+    8   -1.4963
+    9   -1.4962
+   10   -1.4962
+   11   -0.9856
+   12   -0.4087
+   13   -0.4011
+   14   -0.4011
+   15    0.0358
+   16    0.0616
+   17    0.0616
+   18    0.0616
+   19    0.1365
+   20    0.1468
+   21    0.1468
+   22    0.1710
+   23    0.2325
+   24    0.2552
+
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
- 
- Vector    5  Occ=2.000000D+00  E=-7.940307D+00  Symmetry=e
-              MO Center= -2.6D-17, -9.8D-17, -1.1D+00, r^2= 5.7D-02
+
+ Vector    5  Occ=2.000000D+00  E=-7.940114D+00  Symmetry=e
+              MO Center= -1.0D-16,  3.5D-16, -1.1D+00, r^2= 5.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.186726  2 Cl py                26      0.327102  2 Cl px         
-    30      0.315465  2 Cl py         
- 
- Vector    6  Occ=2.000000D+00  E=-7.940307D+00  Symmetry=e
-              MO Center= -4.5D-16,  1.2D-16, -1.1D+00, r^2= 5.7D-02
+    27      1.171581  2 Cl py                26     -0.377767  2 Cl px         
+    30      0.311439  2 Cl py         
+
+ Vector    6  Occ=2.000000D+00  E=-7.940114D+00  Symmetry=e
+              MO Center=  2.4D-16,  7.8D-17, -1.1D+00, r^2= 5.7D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.186726  2 Cl px                27     -0.327102  2 Cl py         
-    29      0.315465  2 Cl px         
- 
- Vector    7  Occ=2.000000D+00  E=-2.774772D+00  Symmetry=a1
-              MO Center= -4.2D-17, -2.9D-16,  1.6D+00, r^2= 2.1D-01
+    26      1.171581  2 Cl px                27      0.377767  2 Cl py         
+    29      0.311439  2 Cl px         
+
+ Vector    7  Occ=2.000000D+00  E=-2.773928D+00  Symmetry=a1
+              MO Center=  5.0D-17, -3.3D-17,  1.6D+00, r^2= 2.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.028102  1 Na s                  1     -0.245828  1 Na s          
- 
- Vector    8  Occ=2.000000D+00  E=-1.497122D+00  Symmetry=a1
-              MO Center=  4.7D-18, -1.1D-16,  1.6D+00, r^2= 2.3D-01
+     2      1.028100  1 Na s                  1     -0.245828  1 Na s          
+
+ Vector    8  Occ=2.000000D+00  E=-1.496301D+00  Symmetry=a1
+              MO Center= -1.7D-17,  6.0D-17,  1.6D+00, r^2= 2.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.998449  1 Na pz         
- 
- Vector    9  Occ=2.000000D+00  E=-1.497058D+00  Symmetry=e
-              MO Center= -1.9D-16,  3.4D-16,  1.6D+00, r^2= 2.3D-01
+     5      0.998448  1 Na pz         
+
+ Vector    9  Occ=2.000000D+00  E=-1.496198D+00  Symmetry=e
+              MO Center= -6.6D-17, -1.3D-16,  1.6D+00, r^2= 2.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.890994  1 Na py                 3     -0.451115  1 Na px         
- 
- Vector   10  Occ=2.000000D+00  E=-1.497058D+00  Symmetry=e
-              MO Center=  2.3D-16,  9.3D-17,  1.6D+00, r^2= 2.3D-01
+     4      0.973453  1 Na py                 3     -0.223082  1 Na px         
+
+ Vector   10  Occ=2.000000D+00  E=-1.496198D+00  Symmetry=e
+              MO Center= -6.1D-17, -6.3D-17,  1.6D+00, r^2= 2.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.890994  1 Na px                 4      0.451115  1 Na py         
- 
- Vector   11  Occ=2.000000D+00  E=-9.857444D-01  Symmetry=a1
-              MO Center=  3.8D-15, -1.0D-14, -1.0D+00, r^2= 8.5D-01
+     3      0.973453  1 Na px                 4      0.223082  1 Na py         
+
+ Vector   11  Occ=2.000000D+00  E=-9.855957D-01  Symmetry=a1
+              MO Center=  3.1D-16,  3.0D-16, -1.0D+00, r^2= 8.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25      0.588742  2 Cl s                 24      0.578450  2 Cl s          
-    23     -0.394899  2 Cl s                 22     -0.209915  2 Cl s          
- 
- Vector   12  Occ=2.000000D+00  E=-4.091243D-01  Symmetry=a1
-              MO Center= -3.4D-15,  3.6D-15, -1.0D+00, r^2= 1.4D+00
+    25      0.588874  2 Cl s                 24      0.578418  2 Cl s          
+    23     -0.394916  2 Cl s                 22     -0.209905  2 Cl s          
+
+ Vector   12  Occ=2.000000D+00  E=-4.087497D-01  Symmetry=a1
+              MO Center=  7.3D-16,  5.9D-15, -1.0D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    37      0.545353  2 Cl pz                40      0.409214  2 Cl pz         
-    28     -0.318481  2 Cl pz                34      0.226719  2 Cl pz         
- 
- Vector   13  Occ=2.000000D+00  E=-4.011665D-01  Symmetry=e
-              MO Center=  7.4D-15, -3.0D-15, -1.1D+00, r^2= 1.4D+00
+    37      0.545703  2 Cl pz                40      0.409053  2 Cl pz         
+    28     -0.318588  2 Cl pz                34      0.226794  2 Cl pz         
+
+ Vector   13  Occ=2.000000D+00  E=-4.011170D-01  Symmetry=e
+              MO Center= -5.7D-15, -2.1D-15, -1.1D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.503119  2 Cl px                38      0.390616  2 Cl px         
-    26     -0.295201  2 Cl px                32      0.211427  2 Cl px         
-    36     -0.208586  2 Cl py                39     -0.161944  2 Cl py         
- 
- Vector   14  Occ=2.000000D+00  E=-4.011665D-01  Symmetry=e
-              MO Center=  8.7D-16,  2.6D-15, -1.1D+00, r^2= 1.4D+00
+    35      0.519070  2 Cl px                38      0.403401  2 Cl px         
+    26     -0.304596  2 Cl px                32      0.218144  2 Cl px         
+    36      0.164441  2 Cl py         
+
+ Vector   14  Occ=2.000000D+00  E=-4.011170D-01  Symmetry=e
+              MO Center=  3.0D-15, -9.9D-15, -1.1D+00, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.503119  2 Cl py                39      0.390616  2 Cl py         
-    27     -0.295201  2 Cl py                33      0.211427  2 Cl py         
-    35      0.208586  2 Cl px                38      0.161944  2 Cl px         
- 
- Vector   15  Occ=0.000000D+00  E= 3.603966D-02  Symmetry=a1
-              MO Center= -4.6D-14,  2.6D-15,  2.2D+00, r^2= 1.2D+01
+    36      0.519070  2 Cl py                39      0.403401  2 Cl py         
+    27     -0.304596  2 Cl py                33      0.218144  2 Cl py         
+    35     -0.164441  2 Cl px         
+
+ Vector   15  Occ=0.000000D+00  E= 3.580742D-02  Symmetry=a1
+              MO Center= -2.6D-15, -3.1D-15,  2.3D+00, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      1.821539  1 Na s                  6     -0.961890  1 Na s          
-    41     -0.357006  2 Cl s                 44     -0.313656  2 Cl pz         
-    14      0.192644  1 Na dxx               17      0.192644  1 Na dyy        
-    19      0.186167  1 Na dzz                2     -0.180049  1 Na s          
- 
- Vector   16  Occ=0.000000D+00  E= 6.175052D-02  Symmetry=a1
-              MO Center= -2.0D-15, -3.8D-15,  1.3D+00, r^2= 1.9D+01
+    10      1.813804  1 Na s                  6     -0.963603  1 Na s          
+    41     -0.347512  2 Cl s                 44     -0.305164  2 Cl pz         
+    14      0.192046  1 Na dxx               17      0.192046  1 Na dyy        
+    19      0.185879  1 Na dzz                2     -0.180351  1 Na s          
+
+ Vector   16  Occ=0.000000D+00  E= 6.164374D-02  Symmetry=a1
+              MO Center=  1.7D-13,  3.2D-14,  1.3D+00, r^2= 1.9D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13      1.584959  1 Na pz                41      1.117223  2 Cl s          
-    10     -0.979949  1 Na s                 44      0.712497  2 Cl pz         
-    40     -0.262280  2 Cl pz         
- 
- Vector   17  Occ=0.000000D+00  E= 6.190441D-02  Symmetry=e
-              MO Center=  7.9D-14,  4.0D-14,  2.0D+00, r^2= 1.5D+01
+    13      1.587996  1 Na pz                41      1.124040  2 Cl s          
+    10     -0.999190  1 Na s                 44      0.705270  2 Cl pz         
+    40     -0.258292  2 Cl pz         
+
+ Vector   17  Occ=0.000000D+00  E= 6.164854D-02  Symmetry=e
+              MO Center= -1.1D-13, -5.8D-14,  2.0D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.074689  1 Na px                12      0.550682  1 Na py         
-     7     -0.160187  1 Na px                42     -0.157853  2 Cl px         
- 
- Vector   18  Occ=0.000000D+00  E= 6.190441D-02  Symmetry=e
-              MO Center=  2.6D-14, -5.2D-14,  2.0D+00, r^2= 1.5D+01
+    11      1.079423  1 Na px                12      0.541993  1 Na py         
+     7     -0.161071  1 Na px                42     -0.159073  2 Cl px         
+
+ Vector   18  Occ=0.000000D+00  E= 6.164854D-02  Symmetry=e
+              MO Center=  1.1D-14, -2.1D-14,  2.0D+00, r^2= 1.5D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.074689  1 Na py                11     -0.550682  1 Na px         
-     8     -0.160187  1 Na py                43     -0.157853  2 Cl py         
- 
- Vector   19  Occ=0.000000D+00  E= 1.359219D-01  Symmetry=a1
-              MO Center= -2.9D-15, -4.2D-15, -1.5D+00, r^2= 1.2D+01
+    12      1.079423  1 Na py                11     -0.541993  1 Na px         
+     8     -0.161071  1 Na py                43     -0.159073  2 Cl py         
+
+ Vector   19  Occ=0.000000D+00  E= 1.365042D-01  Symmetry=a1
+              MO Center=  2.2D-13,  4.6D-13, -1.6D+00, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    44      1.499126  2 Cl pz                41     -0.942817  2 Cl s          
-    40     -0.826738  2 Cl pz                13     -0.711080  1 Na pz         
-    10      0.398229  1 Na s                 25      0.397690  2 Cl s          
-     6     -0.331514  1 Na s          
- 
- Vector   20  Occ=0.000000D+00  E= 1.466466D-01  Symmetry=e
-              MO Center= -4.9D-15, -3.2D-14, -1.1D+00, r^2= 1.2D+01
+    44      1.503206  2 Cl pz                41     -0.935226  2 Cl s          
+    40     -0.829753  2 Cl pz                13     -0.701919  1 Na pz         
+    25      0.396654  2 Cl s                 10      0.383044  1 Na s          
+     6     -0.315555  1 Na s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.468255D-01  Symmetry=e
+              MO Center=  2.0D-13, -5.5D-13, -1.1D+00, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    43      1.889737  2 Cl py                39     -0.953368  2 Cl py         
-    12     -0.607559  1 Na py                42      0.286487  2 Cl px         
- 
- Vector   21  Occ=0.000000D+00  E= 1.466466D-01  Symmetry=e
-              MO Center=  1.9D-14, -2.9D-15, -1.1D+00, r^2= 1.2D+01
+    43      1.792859  2 Cl py                39     -0.904573  2 Cl py         
+    42     -0.662304  2 Cl px                12     -0.576317  1 Na py         
+    38      0.334160  2 Cl px                11      0.212899  1 Na px         
+
+ Vector   21  Occ=0.000000D+00  E= 1.468255D-01  Symmetry=e
+              MO Center= -6.3D-13, -2.3D-13, -1.1D+00, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42      1.889737  2 Cl px                38     -0.953368  2 Cl px         
-    11     -0.607559  1 Na px                43     -0.286487  2 Cl py         
- 
- Vector   22  Occ=0.000000D+00  E= 1.710899D-01  Symmetry=a1
-              MO Center= -6.6D-14,  1.3D-14,  1.9D+00, r^2= 1.1D+01
+    42      1.792859  2 Cl px                38     -0.904573  2 Cl px         
+    43      0.662304  2 Cl py                11     -0.576317  1 Na px         
+    39     -0.334160  2 Cl py                12     -0.212899  1 Na py         
+
+ Vector   22  Occ=0.000000D+00  E= 1.710181D-01  Symmetry=a1
+              MO Center=  1.7D-13,  3.7D-13,  1.9D+00, r^2= 1.1D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      3.997579  1 Na s                 10     -2.589865  1 Na s          
-    41      1.087243  2 Cl s                 19     -0.734236  1 Na dzz        
-    14     -0.689473  1 Na dxx               17     -0.689473  1 Na dyy        
-    25     -0.491239  2 Cl s                  9      0.290455  1 Na pz         
-    13      0.233909  1 Na pz         
- 
- Vector   23  Occ=0.000000D+00  E= 2.328164D-01  Symmetry=a1
-              MO Center= -3.4D-14,  7.1D-14,  3.7D-02, r^2= 1.2D+01
+     6      3.995595  1 Na s                 10     -2.588686  1 Na s          
+    41      1.090103  2 Cl s                 19     -0.735132  1 Na dzz        
+    14     -0.690456  1 Na dxx               17     -0.690456  1 Na dyy        
+    25     -0.490298  2 Cl s                  9      0.300076  1 Na pz         
+    13      0.230200  1 Na pz         
+
+ Vector   23  Occ=0.000000D+00  E= 2.325206D-01  Symmetry=a1
+              MO Center= -1.4D-14,  2.1D-14,  3.5D-02, r^2= 1.2D+01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    41      3.964634  2 Cl s                  6     -2.292155  1 Na s          
-    44      2.015945  2 Cl pz                25     -1.399660  2 Cl s          
-    13      1.378921  1 Na pz                10     -1.256028  1 Na s          
-    40     -0.401660  2 Cl pz                14      0.374422  1 Na dxx        
-    17      0.374422  1 Na dyy               19      0.267313  1 Na dzz        
- 
- Vector   24  Occ=0.000000D+00  E= 2.548199D-01  Symmetry=e
-              MO Center=  6.3D-14, -3.5D-14,  1.7D+00, r^2= 6.7D+00
+    41      3.966662  2 Cl s                  6     -2.277430  1 Na s          
+    44      2.015000  2 Cl pz                25     -1.399935  2 Cl s          
+    13      1.380031  1 Na pz                10     -1.262600  1 Na s          
+    40     -0.398789  2 Cl pz                14      0.370486  1 Na dxx        
+    17      0.370486  1 Na dyy               19      0.262100  1 Na dzz        
+
+ Vector   24  Occ=0.000000D+00  E= 2.551507D-01  Symmetry=e
+              MO Center= -2.5D-14, -4.8D-15,  1.7D+00, r^2= 6.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.202282  1 Na px                11     -0.713033  1 Na px         
-     8     -0.647422  1 Na py                12      0.383964  1 Na py         
-     3     -0.190869  1 Na px         
- 
- Vector   25  Occ=0.000000D+00  E= 2.548199D-01  Symmetry=e
-              MO Center= -5.9D-15, -1.2D-14,  1.7D+00, r^2= 6.7D+00
+     7      1.223588  1 Na px                11     -0.725631  1 Na px         
+     8      0.606034  1 Na py                12     -0.359400  1 Na py         
+     3     -0.194261  1 Na px         
+
+ Vector   25  Occ=0.000000D+00  E= 2.551507D-01  Symmetry=e
+              MO Center=  1.2D-14, -2.3D-14,  1.7D+00, r^2= 6.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.202282  1 Na py                12     -0.713033  1 Na py         
-     7      0.647422  1 Na px                11     -0.383964  1 Na px         
-     4     -0.190869  1 Na py         
- 
- Vector   26  Occ=0.000000D+00  E= 3.119363D-01  Symmetry=a1
-              MO Center= -4.5D-14,  3.3D-14,  1.0D+00, r^2= 6.8D+00
+     8      1.223588  1 Na py                12     -0.725631  1 Na py         
+     7     -0.606034  1 Na px                11      0.359400  1 Na px         
+     4     -0.194261  1 Na py         
+
+ Vector   26  Occ=0.000000D+00  E= 3.123750D-01  Symmetry=a1
+              MO Center= -1.6D-14,  4.0D-14,  1.0D+00, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9     -2.008153  1 Na pz                 6      1.980211  1 Na s          
-    41     -1.639198  2 Cl s                 44     -0.874306  2 Cl pz         
-    40     -0.661602  2 Cl pz                13      0.275223  1 Na pz         
-     5      0.199506  1 Na pz                14     -0.199361  1 Na dxx        
-    17     -0.199361  1 Na dyy               19     -0.175806  1 Na dzz        
- 
- Vector   27  Occ=0.000000D+00  E= 5.194490D-01  Symmetry=b2
-              MO Center= -8.0D-16,  8.2D-16,  1.6D+00, r^2= 2.8D+00
+     6      2.013731  1 Na s                  9     -2.005629  1 Na pz         
+    41     -1.633102  2 Cl s                 44     -0.876242  2 Cl pz         
+    40     -0.659205  2 Cl pz                13      0.276872  1 Na pz         
+    14     -0.206641  1 Na dxx               17     -0.206641  1 Na dyy        
+     5      0.199266  1 Na pz                19     -0.187280  1 Na dzz        
+
+ Vector   27  Occ=0.000000D+00  E= 5.204001D-01  Symmetry=b2
+              MO Center=  9.3D-15,  1.1D-14,  1.6D+00, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      1.731303  1 Na dxy        
- 
+    15      1.731300  1 Na dxy        
+
 
  center of mass
  --------------
@@ -771,10 +778,10 @@ task scf energy
 
  moments of inertia (a.u.)
  ------------------
-         359.222637053463           0.000000000000           0.000000000000
-           0.000000000000         359.222637053463           0.000000000000
+         359.222637053464           0.000000000000           0.000000000000
+           0.000000000000         359.222637053464           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
- 
+
   Mulliken analysis of the total density
   --------------------------------------
 
@@ -782,36 +789,36 @@ task scf energy
  -----------   ------   -------------------------------------------------------
     1 Na  11    10.08   2.00  2.00  5.99  0.02  0.03  0.01  0.01  0.02
     2 Cl  17    17.92   0.78  1.19  0.91  1.07  0.92  1.07  7.41 -1.49  1.01  3.05  2.03  0.02 -0.07  0.04
- 
+
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
- 
+
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
      0   0 0 0     -0.000000      0.000000     28.000000
- 
-     1   1 0 0     -0.000000      0.000000      0.000000
+
+     1   1 0 0      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000
-     1   0 0 1      4.960977      0.000000      0.000000
- 
-     2   2 0 0    -14.409783      0.000000      0.000000
+     1   0 0 1      4.957017      0.000000     -0.000000
+
+     2   2 0 0    -14.410481      0.000000      0.000000
      2   1 1 0     -0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000
-     2   0 2 0    -14.409783      0.000000      0.000000
+     2   1 0 1     -0.000000      0.000000      0.000000
+     2   0 2 0    -14.410481      0.000000      0.000000
      2   0 1 1     -0.000000      0.000000      0.000000
-     2   0 0 2     -8.427695      0.000000    172.961319
- 
+     2   0 0 2     -8.410269      0.000000    172.961319
 
- Parallel integral file used       5 records with       0 large values
+
+ Parallel integral file used       7 records with       0 large values
+
+
+ Task  times  cpu:        0.8s     wall:        0.8s
 
 
- Task  times  cpu:        1.7s     wall:        1.8s
- 
- 
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -822,12 +829,12 @@ task scf energy
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  719      719     1.51e+04 5767     6255        0        0      288     
-number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
-bytes total:             1.66e+07 1.00e+07 1.04e+07 0.00e+00 0.00e+00 2.30e+03
-bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 276768 bytes
- 
+calls:  725      725     5370     2218     3625        0        0      200     
+number of processes/call 1.13e+13 2.55e+14 2.78e+13 0.00e+00 0.00e+00
+bytes total:             1.02e+07 3.51e+06 3.81e+06 0.00e+00 0.00e+00 1.60e+03
+bytes remote:            5.91e+06 9.21e+05 1.99e+06 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 82392 bytes
+
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -836,44 +843,64 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        22	        23
+	maximum number of blocks	        22	        25
 	current total bytes		         0	         0
-	maximum total bytes		   3180440	  22510280
-	maximum total K-bytes		      3181	     22511
-	maximum total M-bytes		         4	        23
- 
- 
+	maximum total bytes		   2131896	  22510184
+	maximum total K-bytes		      2132	     22511
+	maximum total M-bytes		         3	        23
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-        S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov,
-    F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, A. Marenich,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
-         P.-D. Fan, A. Fonari, R. J. Harrison, M. Dupuis, D. Silverstein,
-    D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        1.7s     wall:        1.8s
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        0.9s     wall:        0.9s
diff --git a/QA/tests/cosmo_params/cosmo_params.out b/QA/tests/cosmo_params/cosmo_params.out
index e0c229782e7..d6bec2b6d1b 100644
--- a/QA/tests/cosmo_params/cosmo_params.out
+++ b/QA/tests/cosmo_params/cosmo_params.out
@@ -1,4 +1,4 @@
- argument  1 = cosmo_params.nw
+ argument  1 = ./cosmo_params.nw
 
 
 
@@ -33,15 +33,15 @@ end
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2017
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -66,16 +66,17 @@ end
            Job information
            ---------------
 
-    hostname        = kohn
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Sep 20 15:59:29 2017
-
-    compiled        = Wed_Sep_20_10:10:43_2017
-    source          = /home/niri/nwchem/nwchem-6.8
-    nwchem branch   = 6.8
-    nwchem revision = 29444
-    ga revision     = N/A
-    input           = cosmo_params.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 13:57:45 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_params.nw
     prefix          = cosmo_params.
     data base       = ./cosmo_params.db
     status          = startup
@@ -87,8 +88,8 @@ end
            Memory information
            ------------------
 
-    heap     =   13107200 doubles =    100.0 Mbytes
-    stack    =   13107197 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
     total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
@@ -118,6 +119,8 @@ end
           ------
           auto-z
           ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
 
                              Geometry "geometry" -> ""
@@ -194,9 +197,6 @@ end
 
 
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-6.8/src/basis/libraries/>
-  
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -312,17 +312,6 @@ end
  dielectric constant -eps-     =  78.00
  screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.400
-    2  1.000  1.060
-    3  1.000  1.160
 
  solvent accessible surface
  --------------------------
@@ -342,6 +331,17 @@ end
  molecular surface =     31.807 angstrom**2
  molecular volume  =     13.219 angstrom**3
  G(cav/disp)       =      1.019 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.400
+    2  1.000  1.060
+    3  1.000  1.160
  ...... end of -cosmo- initialization ......
 
 
@@ -358,7 +358,7 @@ end
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: off
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    25
                      number of shells:    12
           Convergence on energy requested:  1.00D-06
@@ -396,7 +396,7 @@ end
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -430,7 +430,7 @@ end
 
  Integral file          = ./cosmo_params.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =      2        Max. records in file   = 143626
+ Max. records in memory =      3        Max. records in file   = 120106
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
@@ -439,20 +439,20 @@ File balance: exchanges=     0  moved=     0  time=   0.0
 
  Grid_pts file          = ./cosmo_params.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      7        Max. recs in file   =    765947
+ Max. records in memory =      7        Max. recs in file   =    640516
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.89            12888104
-          Stack Space remaining (MW):       13.11            13106924
+           Heap Space remaining (MW):       12.82            12822564
+          Stack Space remaining (MW):       13.11            13106932
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
  d= 0,ls=0.0,diis     1    -75.8164857553 -8.51D+01  3.49D-02  5.66D-01     0.2
  d= 0,ls=0.0,diis     2    -75.7843103139  3.22D-02  2.22D-02  7.75D-01     0.2
- d= 0,ls=0.0,diis     3    -75.8492469499 -6.49D-02  3.95D-03  5.32D-02     0.2
- d= 0,ls=0.0,diis     4    -75.8538046106 -4.56D-03  4.31D-04  4.13D-04     0.2
+ d= 0,ls=0.0,diis     3    -75.8492469499 -6.49D-02  3.95D-03  5.32D-02     0.3
+ d= 0,ls=0.0,diis     4    -75.8538046106 -4.56D-03  4.31D-04  4.13D-04     0.3
  d= 0,ls=0.0,diis     5    -75.8538459507 -4.13D-05  3.02D-05  3.92D-07     0.3
  d= 0,ls=0.0,diis     6    -75.8538460026 -5.19D-08  3.86D-06  3.23D-08     0.3
  setting custom COSMO radius based on element match: O       O   1.400
@@ -460,284 +460,284 @@ File balance: exchanges=     0  moved=     0  time=   0.0
  setting custom COSMO radius based on name match: H       1.160
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       12.89            12887832
-          Stack Space remaining (MW):       13.11            13106924
+           Heap Space remaining (MW):       12.82            12822292
+          Stack Space remaining (MW):       13.11            13106932
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1    -75.8699783757 -1.61D-02  7.33D-03  1.21D-02     0.3
+ d= 0,ls=0.0,diis     1    -75.8701366380 -1.63D-02  7.36D-03  1.22D-02     0.4
  setting custom COSMO radius based on element match: O       O   1.400
  setting custom COSMO radius based on name match: HW      1.060
  setting custom COSMO radius based on name match: H       1.160
- d= 0,ls=0.0,diis     2    -75.8721334717 -2.16D-03  2.14D-03  7.81D-03     0.3
+ d= 0,ls=0.0,diis     2    -75.8723284626 -2.19D-03  2.16D-03  7.90D-03     0.4
  setting custom COSMO radius based on element match: O       O   1.400
  setting custom COSMO radius based on name match: HW      1.060
  setting custom COSMO radius based on name match: H       1.160
- d= 0,ls=0.0,diis     3    -75.8726385244 -5.05D-04  8.42D-04  2.10D-03     0.4
+ d= 0,ls=0.0,diis     3    -75.8728378220 -5.09D-04  8.49D-04  2.13D-03     0.4
  setting custom COSMO radius based on element match: O       O   1.400
  setting custom COSMO radius based on name match: HW      1.060
  setting custom COSMO radius based on name match: H       1.160
- d= 0,ls=0.0,diis     4    -75.8728123199 -1.74D-04  6.82D-05  1.73D-05     0.4
+ d= 0,ls=0.0,diis     4    -75.8730145717 -1.77D-04  6.85D-05  1.76D-05     0.4
  setting custom COSMO radius based on element match: O       O   1.400
  setting custom COSMO radius based on name match: HW      1.060
  setting custom COSMO radius based on name match: H       1.160
- d= 0,ls=0.0,diis     5    -75.8728138553 -1.54D-06  8.36D-06  1.61D-07     0.4
+ d= 0,ls=0.0,diis     5    -75.8730161257 -1.55D-06  8.38D-06  1.62D-07     0.5
  setting custom COSMO radius based on element match: O       O   1.400
  setting custom COSMO radius based on name match: HW      1.060
  setting custom COSMO radius based on name match: H       1.160
- d= 0,ls=0.0,diis     6    -75.8728138709 -1.56D-08  6.51D-07  6.41D-10     0.4
+ d= 0,ls=0.0,diis     6    -75.8730161414 -1.57D-08  6.43D-07  6.26D-10     0.5
 
 
-         Total DFT energy =      -75.872813870921
-      One electron energy =     -123.559347252561
-           Coulomb energy =       47.020872443327
-    Exchange-Corr. energy =       -8.792182736855
+         Total DFT energy =      -75.873016141405
+      One electron energy =     -123.560854733264
+           Coulomb energy =       47.021739591079
+    Exchange-Corr. energy =       -8.792237293359
  Nuclear repulsion energy =        9.287466837077
 
-             COSMO energy =        0.170376838091
+             COSMO energy =        0.170869457062
 
- Numeric. integr. density =       10.000001347222
+ Numeric. integr. density =       10.000001347736
 
-     Total iterative time =      0.3s
+     Total iterative time =      0.4s
 
 
                                    COSMO solvation results
                                    -----------------------
 
                  gas phase energy =       -75.853846002590
-                 sol phase energy =       -75.872813870921
- (electrostatic) solvation energy =         0.018967868332 (   11.90 kcal/mol)
+                 sol phase energy =       -75.873016141405
+ (electrostatic) solvation energy =         0.019170138816 (   12.03 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.860234D+01
-              MO Center= -7.9D-07, -1.9D-17, -4.9D-02, r^2= 1.5D-02
+ Vector    1  Occ=2.000000D+00  E=-1.860231D+01
+              MO Center= -7.6D-07, -1.6D-18, -4.9D-02, r^2= 1.5D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.990617  1 O  s                  2      0.030504  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-9.061195D-01
-              MO Center= -2.7D-03, -6.1D-15,  1.5D-01, r^2= 5.0D-01
+ Vector    2  Occ=2.000000D+00  E=-9.060484D-01
+              MO Center= -2.6D-03, -6.0D-15,  1.5D-01, r^2= 5.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.456357  1 O  s                  6      0.435475  1 O  s          
-     1     -0.212940  1 O  s                 21      0.151047  3 H  s          
-    16      0.149190  2 H  s                  5      0.122973  1 O  pz         
-     9      0.035514  1 O  pz         
+     2      0.456385  1 O  s                  6      0.435650  1 O  s          
+     1     -0.212965  1 O  s                 21      0.150975  3 H  s          
+    16      0.149135  2 H  s                  5      0.122873  1 O  pz         
+     9      0.035413  1 O  pz         
 
- Vector    3  Occ=2.000000D+00  E=-4.670142D-01
-              MO Center= -3.2D-04, -1.9D-15,  1.5D-01, r^2= 7.5D-01
+ Vector    3  Occ=2.000000D+00  E=-4.668617D-01
+              MO Center= -3.6D-04, -2.0D-15,  1.5D-01, r^2= 7.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.528469  1 O  px                 7      0.268942  1 O  px         
-    21     -0.232163  3 H  s                 16      0.230082  2 H  s          
-    22     -0.130422  3 H  s                 17      0.126024  2 H  s          
-    12      0.046409  1 O  dxz        
+     3      0.528582  1 O  px                 7      0.269125  1 O  px         
+    21     -0.232109  3 H  s                 16      0.229975  2 H  s          
+    22     -0.130157  3 H  s                 17      0.125823  2 H  s          
+    12      0.046349  1 O  dxz        
 
- Vector    4  Occ=2.000000D+00  E=-3.247858D-01
-              MO Center= -8.5D-04,  6.7D-15, -1.5D-01, r^2= 6.6D-01
+ Vector    4  Occ=2.000000D+00  E=-3.248103D-01
+              MO Center= -8.1D-04,  6.4D-15, -1.5D-01, r^2= 6.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.561903  1 O  pz                 9      0.396509  1 O  pz         
-     6     -0.385899  1 O  s                  2     -0.148731  1 O  s          
-    16      0.131329  2 H  s                 21      0.130623  3 H  s          
-    22      0.082485  3 H  s                  1      0.081968  1 O  s          
-    17      0.079753  2 H  s                 15      0.043830  1 O  dzz        
-
- Vector    5  Occ=2.000000D+00  E=-2.487064D-01
-              MO Center= -2.6D-04,  1.2D-15, -2.7D-02, r^2= 6.1D-01
+     5      0.561979  1 O  pz                 9      0.396582  1 O  pz         
+     6     -0.385820  1 O  s                  2     -0.148463  1 O  s          
+    16      0.131396  2 H  s                 21      0.130602  3 H  s          
+     1      0.081899  1 O  s                 22      0.082297  3 H  s          
+    17      0.079673  2 H  s                 15      0.043873  1 O  dzz        
+
+ Vector    5  Occ=2.000000D+00  E=-2.488614D-01
+              MO Center= -2.5D-04,  1.4D-15, -2.7D-02, r^2= 6.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.632243  1 O  py                 8      0.508009  1 O  py         
-    14      0.043056  1 O  dyz        
+     4      0.632121  1 O  py                 8      0.508182  1 O  py         
+    14      0.042913  1 O  dyz        
 
- Vector    6  Occ=0.000000D+00  E= 7.324694D-02
-              MO Center= -6.4D-02, -2.8D-15,  6.7D-01, r^2= 2.4D+00
+ Vector    6  Occ=0.000000D+00  E= 7.349980D-02
+              MO Center= -6.3D-02, -2.8D-15,  6.7D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.183701  1 O  s                 22     -0.993603  3 H  s          
-    17     -0.908113  2 H  s                  9      0.430155  1 O  pz         
-     5      0.251477  1 O  pz                 2      0.179535  1 O  s          
-    21     -0.108445  3 H  s                  1     -0.104742  1 O  s          
-    16     -0.101630  2 H  s                 10     -0.037666  1 O  dxx        
-
- Vector    7  Occ=0.000000D+00  E= 1.594782D-01
-              MO Center=  6.6D-02, -2.5D-16,  6.2D-01, r^2= 2.4D+00
+     6      1.183616  1 O  s                 22     -0.992954  3 H  s          
+    17     -0.908811  2 H  s                  9      0.430201  1 O  pz         
+     5      0.251268  1 O  pz                 2      0.179657  1 O  s          
+    21     -0.108512  3 H  s                  1     -0.104751  1 O  s          
+    16     -0.101656  2 H  s                 10     -0.037642  1 O  dxx        
+
+ Vector    7  Occ=0.000000D+00  E= 1.597383D-01
+              MO Center=  6.5D-02, -2.6D-16,  6.2D-01, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      1.293854  2 H  s                 22     -1.228750  3 H  s          
-     7     -0.711388  1 O  px                 3     -0.428917  1 O  px         
-    16      0.128739  2 H  s                 21     -0.122056  3 H  s          
-     6     -0.038108  1 O  s          
+    17      1.293360  2 H  s                 22     -1.229215  3 H  s          
+     7     -0.711451  1 O  px                 3     -0.428799  1 O  px         
+    16      0.128837  2 H  s                 21     -0.122294  3 H  s          
+     6     -0.037503  1 O  s          
 
- Vector    8  Occ=0.000000D+00  E= 7.389204D-01
-              MO Center= -1.4D-01,  1.1D-15,  2.5D-01, r^2= 1.6D+00
+ Vector    8  Occ=0.000000D+00  E= 7.390638D-01
+              MO Center= -1.4D-01,  1.0D-15,  2.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.813387  3 H  s                 22     -0.763027  3 H  s          
-    16     -0.716181  2 H  s                 17      0.651827  2 H  s          
-    12     -0.468055  1 O  dxz                7      0.317369  1 O  px         
-     3      0.112324  1 O  px                 5     -0.105344  1 O  pz         
-     9      0.103814  1 O  pz                25      0.098074  3 H  pz         
-
- Vector    9  Occ=0.000000D+00  E= 7.481636D-01
-              MO Center=  1.3D-01,  9.5D-15, -2.3D-01, r^2= 1.3D+00
+    21      0.812821  3 H  s                 22     -0.761812  3 H  s          
+    16     -0.717299  2 H  s                 17      0.652454  2 H  s          
+    12     -0.468160  1 O  dxz                7      0.318478  1 O  px         
+     3      0.111725  1 O  px                 5     -0.103465  1 O  pz         
+     9      0.101991  1 O  pz                25      0.097860  3 H  pz         
+
+ Vector    9  Occ=0.000000D+00  E= 7.480889D-01
+              MO Center=  1.3D-01,  8.3D-15, -2.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9     -0.820966  1 O  pz                 5      0.798774  1 O  pz         
-    17      0.449260  2 H  s                  6      0.418069  1 O  s          
-    16     -0.398555  2 H  s                 10     -0.327686  1 O  dxx        
-     2     -0.290686  1 O  s                 22      0.264777  3 H  s          
-    15     -0.194885  1 O  dzz               21     -0.192060  3 H  s          
-
- Vector   10  Occ=0.000000D+00  E= 8.075162D-01
-              MO Center= -3.0D-04, -1.4D-14, -4.9D-02, r^2= 1.1D+00
+     9     -0.821447  1 O  pz                 5      0.799257  1 O  pz         
+    17      0.446010  2 H  s                  6      0.421766  1 O  s          
+    16     -0.396011  2 H  s                 10     -0.328066  1 O  dxx        
+     2     -0.292479  1 O  s                 22      0.265540  3 H  s          
+    15     -0.195508  1 O  dzz               21     -0.193053  3 H  s          
+
+ Vector   10  Occ=0.000000D+00  E= 8.072562D-01
+              MO Center= -2.9D-04, -7.0D-15, -4.9D-02, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8     -1.036875  1 O  py                 4      0.966784  1 O  py         
+     8     -1.036897  1 O  py                 4      0.966856  1 O  py         
 
- Vector   11  Occ=0.000000D+00  E= 8.421375D-01
-              MO Center= -1.7D-03,  4.7D-16,  2.8D-01, r^2= 1.6D+00
+ Vector   11  Occ=0.000000D+00  E= 8.422860D-01
+              MO Center= -1.3D-03,  1.0D-16,  2.8D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.140256  1 O  s                 16      0.712005  2 H  s          
-     2     -0.701460  1 O  s                 21      0.691485  3 H  s          
-    22     -0.576478  3 H  s                 17     -0.570804  2 H  s          
-     9     -0.541952  1 O  pz                13     -0.328926  1 O  dyy        
-     5      0.245105  1 O  pz                15     -0.183658  1 O  dzz        
-
- Vector   12  Occ=0.000000D+00  E= 9.476576D-01
-              MO Center=  7.2D-03,  2.1D-15,  2.5D-02, r^2= 1.8D+00
+     6      1.140460  1 O  s                 16      0.712321  2 H  s          
+     2     -0.701287  1 O  s                 21      0.691854  3 H  s          
+    22     -0.576795  3 H  s                 17     -0.571972  2 H  s          
+     9     -0.540510  1 O  pz                13     -0.329030  1 O  dyy        
+     5      0.243884  1 O  pz                15     -0.183433  1 O  dzz        
+
+ Vector   12  Occ=0.000000D+00  E= 9.476429D-01
+              MO Center=  6.9D-03,  2.8D-15,  2.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      1.828840  1 O  px                17     -1.106215  2 H  s          
-    22      1.100502  3 H  s                  3     -0.864736  1 O  px         
-    12      0.202216  1 O  dxz               18      0.142519  2 H  px         
-    23      0.140903  3 H  px                21      0.104213  3 H  s          
-    20      0.092956  2 H  pz                25     -0.093095  3 H  pz         
-
- Vector   13  Occ=0.000000D+00  E= 1.121642D+00
-              MO Center=  3.4D-03,  5.4D-15,  4.5D-01, r^2= 1.5D+00
+     7      1.828682  1 O  px                17     -1.106716  2 H  s          
+    22      1.100862  3 H  s                  3     -0.864833  1 O  px         
+    12      0.202566  1 O  dxz               18      0.142502  2 H  px         
+    23      0.140890  3 H  px                21      0.103420  3 H  s          
+    20      0.093090  2 H  pz                25     -0.093177  3 H  pz         
+
+ Vector   13  Occ=0.000000D+00  E= 1.121620D+00
+              MO Center=  3.3D-03, -1.2D-15,  4.5D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      3.637397  1 O  s                  2     -1.468393  1 O  s          
-     9      0.979082  1 O  pz                17     -0.859805  2 H  s          
-    22     -0.848799  3 H  s                 10     -0.612205  1 O  dxx        
-     5     -0.346969  1 O  pz                15     -0.333957  1 O  dzz        
-    13     -0.283439  1 O  dyy               16     -0.269336  2 H  s          
-
- Vector   14  Occ=0.000000D+00  E= 1.458757D+00
-              MO Center= -4.6D-03, -1.1D-15,  1.8D-01, r^2= 7.6D-01
+     6      3.637075  1 O  s                  2     -1.468176  1 O  s          
+     9      0.979653  1 O  pz                17     -0.859700  2 H  s          
+    22     -0.849141  3 H  s                 10     -0.612053  1 O  dxx        
+     5     -0.347354  1 O  pz                15     -0.334055  1 O  dzz        
+    13     -0.283193  1 O  dyy               16     -0.269268  2 H  s          
+
+ Vector   14  Occ=0.000000D+00  E= 1.458915D+00
+              MO Center= -4.6D-03, -3.5D-15,  1.8D-01, r^2= 7.6D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.196567  1 O  dxy               24     -0.339023  3 H  py         
-    19      0.331528  2 H  py         
+    11      1.196976  1 O  dxy               24     -0.338813  3 H  py         
+    19      0.331352  2 H  py         
 
- Vector   15  Occ=0.000000D+00  E= 1.475958D+00
-              MO Center= -9.8D-04, -1.2D-15,  3.8D-02, r^2= 8.1D-01
+ Vector   15  Occ=0.000000D+00  E= 1.476015D+00
+              MO Center= -9.9D-04, -8.8D-16,  3.8D-02, r^2= 8.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.879393  1 O  s                 15     -0.806768  1 O  dzz        
-     9      0.475107  1 O  pz                 2     -0.314149  1 O  s          
-    13      0.279034  1 O  dyy               10      0.248893  1 O  dxx        
-    25     -0.243270  3 H  pz                20     -0.240643  2 H  pz         
-    16     -0.227736  2 H  s                 21     -0.226168  3 H  s          
-
- Vector   16  Occ=0.000000D+00  E= 1.572345D+00
-              MO Center=  3.2D-03,  8.6D-16,  4.1D-02, r^2= 7.4D-01
+     6      0.878122  1 O  s                 15     -0.806706  1 O  dzz        
+     9      0.474782  1 O  pz                 2     -0.313695  1 O  s          
+    13      0.279289  1 O  dyy               10      0.249079  1 O  dxx        
+    25     -0.243209  3 H  pz                20     -0.240618  2 H  pz         
+    16     -0.227501  2 H  s                 21     -0.225946  3 H  s          
+
+ Vector   16  Occ=0.000000D+00  E= 1.572327D+00
+              MO Center=  3.2D-03,  1.7D-15,  4.1D-02, r^2= 7.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.383904  1 O  dyz               19      0.285661  2 H  py         
-    24      0.281140  3 H  py                 8     -0.179572  1 O  py         
-     4     -0.029547  1 O  py         
+    14      1.384144  1 O  dyz               19      0.285521  2 H  py         
+    24      0.280998  3 H  py                 8     -0.179152  1 O  py         
+     4     -0.029715  1 O  py         
 
- Vector   17  Occ=0.000000D+00  E= 2.186262D+00
-              MO Center= -3.8D-03, -3.2D-16,  1.6D-01, r^2= 8.9D-01
+ Vector   17  Occ=0.000000D+00  E= 2.186236D+00
+              MO Center= -3.7D-03, -9.8D-16,  1.6D-01, r^2= 8.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.490377  1 O  s                 13     -1.081819  1 O  dyy        
-     9      0.676732  1 O  pz                21     -0.676237  3 H  s          
-    16     -0.670741  2 H  s                  2     -0.587565  1 O  s          
-    10      0.535344  1 O  dxx                5     -0.185113  1 O  pz         
-    20     -0.161057  2 H  pz                25     -0.160942  3 H  pz         
-
- Vector   18  Occ=0.000000D+00  E= 2.219901D+00
-              MO Center= -1.6D-03,  2.3D-16,  4.8D-01, r^2= 1.0D+00
+     6      1.491147  1 O  s                 13     -1.081927  1 O  dyy        
+     9      0.676974  1 O  pz                21     -0.676420  3 H  s          
+    16     -0.670985  2 H  s                  2     -0.587654  1 O  s          
+    10      0.535314  1 O  dxx                5     -0.185085  1 O  pz         
+    20     -0.160927  2 H  pz                25     -0.160981  3 H  pz         
+
+ Vector   18  Occ=0.000000D+00  E= 2.220108D+00
+              MO Center= -1.6D-03, -4.5D-16,  4.8D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    25     -0.580325  3 H  pz                20      0.575684  2 H  pz         
-     7      0.527825  1 O  px                18     -0.490473  2 H  px         
-    23     -0.492097  3 H  px                12     -0.158381  1 O  dxz        
-    16     -0.153675  2 H  s                 21      0.146770  3 H  s          
-    17     -0.104269  2 H  s                 22      0.102344  3 H  s          
-
- Vector   19  Occ=0.000000D+00  E= 2.418902D+00
-              MO Center=  2.4D-03, -2.6D-16,  2.1D-01, r^2= 9.7D-01
+    25     -0.580314  3 H  pz                20      0.575775  2 H  pz         
+     7      0.527594  1 O  px                18     -0.490416  2 H  px         
+    23     -0.492079  3 H  px                12     -0.158557  1 O  dxz        
+    16     -0.153432  2 H  s                 21      0.146818  3 H  s          
+    17     -0.104209  2 H  s                 22      0.102330  3 H  s          
+
+ Vector   19  Occ=0.000000D+00  E= 2.419032D+00
+              MO Center=  2.3D-03,  4.2D-16,  2.1D-01, r^2= 9.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.479509  1 O  dxz               16     -0.589464  2 H  s          
-    21      0.575275  3 H  s                  7      0.513895  1 O  px         
-     3     -0.316985  1 O  px                18     -0.282970  2 H  px         
-    23     -0.284117  3 H  px                20     -0.263050  2 H  pz         
-    25      0.264085  3 H  pz                22     -0.191549  3 H  s          
-
- Vector   20  Occ=0.000000D+00  E= 2.598970D+00
-              MO Center= -2.6D-01,  1.4D-16,  2.8D-01, r^2= 9.1D-01
+    12      1.479733  1 O  dxz               16     -0.589557  2 H  s          
+    21      0.575546  3 H  s                  7      0.514100  1 O  px         
+     3     -0.316872  1 O  px                18     -0.282971  2 H  px         
+    23     -0.284084  3 H  px                20     -0.262909  2 H  pz         
+    25      0.263933  3 H  pz                22     -0.191511  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 2.599175D+00
+              MO Center= -2.6D-01,  1.8D-15,  2.8D-01, r^2= 9.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.480912  1 O  dxy               24      0.915983  3 H  py         
-    19     -0.481416  2 H  py                14     -0.353823  1 O  dyz        
-     8     -0.118885  1 O  py         
+    11      1.481577  1 O  dxy               24      0.914860  3 H  py         
+    19     -0.483633  2 H  py                14     -0.350995  1 O  dyz        
+     8     -0.117953  1 O  py         
 
- Vector   21  Occ=0.000000D+00  E= 2.607662D+00
-              MO Center=  2.6D-01,  2.4D-16,  3.6D-01, r^2= 9.3D-01
+ Vector   21  Occ=0.000000D+00  E= 2.607913D+00
+              MO Center=  2.6D-01,  5.9D-16,  3.6D-01, r^2= 9.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      1.206094  1 O  dyz               19     -0.949997  2 H  py         
-    24     -0.541078  3 H  py                11      0.430542  1 O  dxy        
-     8      0.406865  1 O  py                 4      0.031595  1 O  py         
+    14      1.206654  1 O  dyz               19     -0.948973  2 H  py         
+    24     -0.543178  3 H  py                11      0.427109  1 O  dxy        
+     8      0.407052  1 O  py                 4      0.031691  1 O  py         
 
- Vector   22  Occ=0.000000D+00  E= 2.994305D+00
-              MO Center=  4.1D-03, -1.4D-16,  2.8D-01, r^2= 1.0D+00
+ Vector   22  Occ=0.000000D+00  E= 2.994467D+00
+              MO Center=  4.1D-03, -1.7D-16,  2.8D-01, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.991692  1 O  dzz               10     -0.708295  1 O  dxx        
-    20     -0.671987  2 H  pz                25     -0.667617  3 H  pz         
-    18      0.498738  2 H  px                 9      0.493673  1 O  pz         
-    23     -0.495734  3 H  px                 2     -0.170258  1 O  s          
-     6      0.140213  1 O  s                 16     -0.118066  2 H  s          
-
- Vector   23  Occ=0.000000D+00  E= 3.277598D+00
-              MO Center= -8.6D-03,  3.4D-16,  4.1D-01, r^2= 1.1D+00
+    15      0.991762  1 O  dzz               10     -0.708184  1 O  dxx        
+    20     -0.672044  2 H  pz                25     -0.667712  3 H  pz         
+    18      0.498624  2 H  px                 9      0.493565  1 O  pz         
+    23     -0.495661  3 H  px                 2     -0.170374  1 O  s          
+     6      0.139781  1 O  s                 16     -0.118004  2 H  s          
+
+ Vector   23  Occ=0.000000D+00  E= 3.277718D+00
+              MO Center= -8.5D-03,  8.6D-17,  4.1D-01, r^2= 1.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.999139  1 O  s                 13     -1.228991  1 O  dyy        
-     9      0.812157  1 O  pz                21     -0.772675  3 H  s          
-    16     -0.744450  2 H  s                 23     -0.741468  3 H  px         
-    18      0.725481  2 H  px                22     -0.606981  3 H  s          
-    17     -0.595886  2 H  s                 25      0.468552  3 H  pz         
-
- Vector   24  Occ=0.000000D+00  E= 3.469319D+00
-              MO Center=  1.1D-02,  1.1D-16,  1.7D-01, r^2= 1.2D+00
+     6      2.999660  1 O  s                 13     -1.229139  1 O  dyy        
+     9      0.812156  1 O  pz                21     -0.772286  3 H  s          
+    16     -0.744360  2 H  s                 23     -0.741341  3 H  px         
+    18      0.725540  2 H  px                22     -0.606995  3 H  s          
+    17     -0.596010  2 H  s                 25      0.468263  3 H  pz         
+
+ Vector   24  Occ=0.000000D+00  E= 3.469397D+00
+              MO Center=  1.1D-02,  2.9D-16,  1.7D-01, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      2.552194  1 O  dxz                7      1.380088  1 O  px         
-    16     -1.240823  2 H  s                 21      1.234249  3 H  s          
-    18      0.847103  2 H  px                23      0.837061  3 H  px         
-     3      0.760038  1 O  px                20      0.686524  2 H  pz         
-    25     -0.681793  3 H  pz                17     -0.572380  2 H  s          
-
- Vector   25  Occ=0.000000D+00  E= 3.617676D+00
-              MO Center=  2.1D-04,  3.0D-16, -1.5D-01, r^2= 9.2D-01
+    12      2.552038  1 O  dxz                7      1.380011  1 O  px         
+    16     -1.240524  2 H  s                 21      1.234420  3 H  s          
+    18      0.846947  2 H  px                23      0.837286  3 H  px         
+     3      0.760078  1 O  px                20      0.686389  2 H  pz         
+    25     -0.681970  3 H  pz                17     -0.572375  2 H  s          
+
+ Vector   25  Occ=0.000000D+00  E= 3.617626D+00
+              MO Center=  1.9D-04,  2.8D-16, -1.5D-01, r^2= 9.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.522850  1 O  s                 10     -2.016910  1 O  dxx        
-    15     -1.521541  1 O  dzz               13     -1.087633  1 O  dyy        
-    16      0.754856  2 H  s                 21      0.742970  3 H  s          
-    18     -0.534416  2 H  px                23      0.525439  3 H  px         
-     5     -0.513289  1 O  pz                20     -0.494929  2 H  pz         
+     6      2.522041  1 O  s                 10     -2.016892  1 O  dxx        
+    15     -1.521387  1 O  dzz               13     -1.087310  1 O  dyy        
+    16      0.755308  2 H  s                 21      0.742909  3 H  s          
+    18     -0.534739  2 H  px                23      0.525447  3 H  px         
+     5     -0.513410  1 O  pz                20     -0.495204  2 H  pz         
 
 
  center of mass
@@ -757,22 +757,22 @@ File balance: exchanges=     0  moved=     0  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
 
-     1   1 0 0      0.015605      0.007802      0.007802      0.000000
+     1   1 0 0      0.015203      0.007601      0.007601      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1      0.985629     -0.130593     -0.130593      1.246815
+     1   0 0 1      0.986993     -0.129911     -0.129911      1.246815
 
-     2   2 0 0     -2.964483     -3.515496     -3.515496      4.066508
+     2   2 0 0     -2.962707     -3.514607     -3.514607      4.066508
      2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     2   1 0 1      0.013520      0.006760      0.006760      0.000000
-     2   0 2 0     -5.342584     -2.671292     -2.671292      0.000000
+     2   1 0 1      0.013434      0.006717      0.006717      0.000000
+     2   0 2 0     -5.343266     -2.671633     -2.671633      0.000000
      2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
-     2   0 0 2     -4.204034     -3.117414     -3.117414      2.030795
+     2   0 0 2     -4.203284     -3.117039     -3.117039      2.030795
 
 
  Parallel integral file used       4 records with       0 large values
 
 
- Task  times  cpu:        0.4s     wall:        0.4s
+ Task  times  cpu:        0.5s     wall:        0.5s
 
 
                                 NWChem Input Module
@@ -789,10 +789,10 @@ File balance: exchanges=     0  moved=     0  time=   0.0
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  232      232     3789      385     1882        0        0      345     
-number of processes/call 1.23e+00 1.36e+00 1.18e+00 0.00e+00 0.00e+00
-bytes total:             3.39e+06 4.96e+05 1.58e+06 0.00e+00 0.00e+00 2.76e+03
-bytes remote:            8.76e+05 1.48e+05 3.65e+05 0.00e+00 0.00e+00 0.00e+00
+calls:  202      202     2110      410     1099        0        0      171     
+number of processes/call 2.31e+13 -1.11e+16 5.20e+04 0.00e+00 0.00e+00
+bytes total:             2.53e+06 4.76e+05 1.19e+06 0.00e+00 0.00e+00 1.37e+03
+bytes remote:            1.31e+06 1.47e+05 6.54e+05 0.00e+00 0.00e+00 0.00e+00
 Max memory consumed for GA by this process: 78600 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
@@ -803,11 +803,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        25	        49
+	maximum number of blocks	        25	        51
 	current total bytes		         0	         0
-	maximum total bytes		   1754600	  22510856
-	maximum total K-bytes		      1755	     22511
-	maximum total M-bytes		         2	        23
+	maximum total bytes		   2278920	  22510824
+	maximum total K-bytes		      2279	     22511
+	maximum total M-bytes		         3	        23
 
 
                                      CITATION
@@ -815,33 +815,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
-       M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
-      R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
-      R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
-            J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:        0.4s     wall:        0.5s
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        0.5s     wall:        0.5s
diff --git a/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.out b/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.out
index 168d99fbf7c..0c98bd23a8e 100644
--- a/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.out
+++ b/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.out
@@ -1,4 +1,4 @@
- argument  1 = cosmo_trichloroethene.nw
+ argument  1 = ./cosmo_trichloroethene.nw
 
 
 
@@ -52,15 +52,15 @@ task dft energy
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2017
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -85,16 +85,17 @@ task dft energy
            Job information
            ---------------
 
-    hostname        = kohn
-    program         = ../../../bin/LINUX64/nwchem
-    date            = Wed Sep 20 16:11:19 2017
-
-    compiled        = Wed_Sep_20_10:10:43_2017
-    source          = /home/niri/nwchem/nwchem-6.8
-    nwchem branch   = 6.8
-    nwchem revision = 29444
-    ga revision     = N/A
-    input           = cosmo_trichloroethene.nw
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 13:57:28 2021
+
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = ./cosmo_trichloroethene.nw
     prefix          = trichloro_dat.
     data base       = ./trichloro_dat.db
     status          = startup
@@ -106,10 +107,10 @@ task dft energy
            Memory information
            ------------------
 
-    heap     =   13107194 doubles =    100.0 Mbytes
-    stack    =   13107199 doubles =    100.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
     global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
-    total    =   52428793 doubles =    400.0 Mbytes
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -137,6 +138,8 @@ task dft energy
           ------
           auto-z
           ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
 
                              Geometry "geometry" -> ""
@@ -239,9 +242,6 @@ task dft energy
 
 
 
-  library name resolved from: environment
-  library file name is: </home/niri/nwchem/nwchem-6.8/src/basis/libraries/>
-  
                       Basis "ao basis" -> "" (cartesian)
                       -----
   H (Hydrogen)
@@ -341,6 +341,7 @@ task dft energy
                   Trichloroethene BLYP/DZVP2 solvated (UA Radii)
 
 
+  no constraints, skipping    0.0000000000000000     
  maximum gradient threshold         (gmax) =   0.000450
  rms gradient threshold             (grms) =   0.000300
  maximum cartesian step threshold   (xmax) =   0.001800
@@ -348,7 +349,7 @@ task dft energy
  fixed trust radius                (trust) =   0.300000
  maximum step size to saddle      (sadstp) =   0.100000
  energy precision                  (eprec) =   5.0D-06
- maximum number of steps          (nptopt) =   20
+ maximum number of steps          (nptopt) =   40
  initial hessian option           (inhess) =    0
  line search option               (linopt) =    1
  hessian update option            (modupd) =    1
@@ -507,54 +508,54 @@ task dft energy
  HOMO         =      -0.238917
  LUMO         =       0.023867
 
-   Time after variat. SCF:      0.6
-   Time prior to 1st pass:      0.6
+   Time after variat. SCF:      0.4
+   Time prior to 1st pass:      0.4
 
  Integral file          = ./trichloro_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =     73        Max. records in file   = 143624
+ Max. records in memory =     74        Max. records in file   = 120106
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 2.470D+05 #integrals = 6.084D+06 #direct =  0.0% #cached =100.0%
 
 
-File balance: exchanges=     3  moved=    42  time=   0.0
+File balance: exchanges=     3  moved=    27  time=   0.0
 
 
  Grid_pts file          = ./trichloro_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    765926
+ Max. records in memory =     23        Max. recs in file   =    640516
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        8.03             8034226
+           Heap Space remaining (MW):        7.97             7968692
           Stack Space remaining (MW):       13.11            13106556
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1  -1457.2112695196 -1.77D+03  2.54D-02  1.32D+00     1.9
- d= 0,ls=0.0,diis     2  -1456.7467852270  4.64D-01  2.09D-02  4.45D+00     2.3
- d= 0,ls=0.0,diis     3  -1457.3078056828 -5.61D-01  6.57D-03  2.01D-01     2.6
- d= 0,ls=0.0,diis     4  -1457.3200941384 -1.23D-02  3.93D-03  1.09D-01     3.0
- d= 0,ls=0.0,diis     5  -1457.3349118744 -1.48D-02  1.05D-03  1.02D-02     3.3
+ d= 0,ls=0.0,diis     1  -1457.2112695210 -1.77D+03  2.54D-02  1.32D+00     1.5
+ d= 0,ls=0.0,diis     2  -1456.7467850788  4.64D-01  2.09D-02  4.45D+00     1.9
+ d= 0,ls=0.0,diis     3  -1457.3078056950 -5.61D-01  6.57D-03  2.01D-01     2.2
+ d= 0,ls=0.0,diis     4  -1457.3200941485 -1.23D-02  3.93D-03  1.09D-01     2.5
+ d= 0,ls=0.0,diis     5  -1457.3349118727 -1.48D-02  1.05D-03  1.02D-02     2.9
   Resetting Diis
- d= 0,ls=0.0,diis     6  -1457.3362593777 -1.35D-03  2.60D-04  4.38D-04     3.7
- d= 0,ls=0.0,diis     7  -1457.3363122383 -5.29D-05  2.35D-04  4.63D-05     4.1
- d= 0,ls=0.0,diis     8  -1457.3362988671  1.34D-05  1.51D-04  1.26D-04     4.4
- d= 0,ls=0.0,diis     9  -1457.3363194397 -2.06D-05  2.00D-05  4.28D-06     4.8
- d= 0,ls=0.0,diis    10  -1457.3363199563 -5.17D-07  6.02D-06  3.01D-07     5.2
+ d= 0,ls=0.0,diis     6  -1457.3362593783 -1.35D-03  2.60D-04  4.38D-04     3.3
+ d= 0,ls=0.0,diis     7  -1457.3363122387 -5.29D-05  2.35D-04  4.63D-05     3.6
+ d= 0,ls=0.0,diis     8  -1457.3362988676  1.34D-05  1.51D-04  1.25D-04     4.0
+ d= 0,ls=0.0,diis     9  -1457.3363194402 -2.06D-05  2.00D-05  4.28D-06     4.4
+ d= 0,ls=0.0,diis    10  -1457.3363199567 -5.17D-07  6.02D-06  3.01D-07     4.7
 
 
-         Total DFT energy =    -1457.336319956325
-      One electron energy =    -2628.055694324936
-           Coulomb energy =      955.218141673413
-    Exchange-Corr. energy =      -95.699583281968
+         Total DFT energy =    -1457.336319956728
+      One electron energy =    -2628.055694334560
+           Coulomb energy =      955.218141686127
+    Exchange-Corr. energy =      -95.699583285460
  Nuclear repulsion energy =      311.200815977165
 
- Numeric. integr. density =       63.999999318512
+ Numeric. integr. density =       63.999999320052
 
-     Total iterative time =      4.6s
+     Total iterative time =      4.3s
 
 
 
@@ -847,7 +848,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
               MO Center=  4.7D-01, -7.9D-01,  9.4D-05, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.622291  2 C  s                  7     -0.855233  1 C  px         
+    18      1.622291  2 C  s                  7     -0.855232  1 C  px         
     72     -0.603748  5 Cl s                 34     -0.588766  3 Cl s          
     89     -0.570960  6 H  s                 79      0.545604  5 Cl px         
     23      0.509761  2 C  py                 3     -0.487086  1 C  s          
@@ -878,7 +879,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      8      3.196480  1 C  py                53     -1.537019  4 Cl s          
-    18      0.993771  2 C  s                 23     -0.952985  2 C  py         
+    18      0.993771  2 C  s                 23     -0.952984  2 C  py         
     34      0.704009  3 Cl s                 22     -0.608597  2 C  px         
     61      0.571621  4 Cl py                 5     -0.492169  1 C  py         
     72      0.402361  5 Cl s                 41      0.384430  3 Cl px         
@@ -908,8 +909,8 @@ File balance: exchanges=     3  moved=    42  time=   0.0
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      3.696953  2 C  py                89      2.977933  6 H  s          
-     8     -2.119097  1 C  py                18     -1.308004  2 C  s          
-     7     -1.251641  1 C  px                22      1.171635  2 C  px         
+     8     -2.119097  1 C  py                18     -1.308003  2 C  s          
+     7     -1.251642  1 C  px                22      1.171636  2 C  px         
     53      1.002335  4 Cl s                 34     -0.780994  3 Cl s          
     72     -0.764285  5 Cl s                 61     -0.572068  4 Cl py         
 
@@ -937,7 +938,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
               MO Center= -2.1D-01,  8.2D-01, -4.2D-05, r^2= 7.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    61      1.079364  4 Cl py                 3      1.039948  1 C  s          
+    61      1.079363  4 Cl py                 3      1.039948  1 C  s          
     58      0.704748  4 Cl py                41     -0.605914  3 Cl px         
     89      0.541523  6 H  s                 79      0.486150  5 Cl px         
     23      0.441208  2 C  py                18     -0.429351  2 C  s          
@@ -1068,8 +1069,8 @@ File balance: exchanges=     3  moved=    42  time=   0.0
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      2.462658  3 Cl s                  7      1.499617  1 C  px         
-    18     -1.361305  2 C  s                 72     -1.141820  5 Cl s          
-    33     -0.955048  3 Cl s                 53     -0.766440  4 Cl s          
+    18     -1.361304  2 C  s                 72     -1.141820  5 Cl s          
+    33     -0.955048  3 Cl s                 53     -0.766439  4 Cl s          
     22      0.624687  2 C  px                89      0.566498  6 H  s          
      8      0.550812  1 C  py                44     -0.472473  3 Cl dxx        
 
@@ -1077,11 +1078,11 @@ File balance: exchanges=     3  moved=    42  time=   0.0
               MO Center=  6.1D-01,  3.2D-01,  6.9D-05, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      2.629193  2 C  s                 72     -2.126134  5 Cl s          
+    18      2.629193  2 C  s                 72     -2.126133  5 Cl s          
     53      2.090474  4 Cl s                  3     -1.655230  1 C  s          
     89     -1.243621  6 H  s                 22      1.045386  2 C  px         
      8     -1.013162  1 C  py                71      0.797233  5 Cl s          
-    52     -0.741392  4 Cl s                 17     -0.654577  2 C  s          
+    52     -0.741393  4 Cl s                 17     -0.654577  2 C  s          
 
  Vector   60  Occ=0.000000D+00  E= 7.606200D-01
               MO Center=  3.2D-01,  8.7D-02,  5.7D-05, r^2= 4.4D+00
@@ -1100,7 +1101,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
     65      1.368985  4 Cl dxz               48      0.979373  3 Cl dyz        
     86     -0.299125  5 Cl dyz               46     -0.244434  3 Cl dxz        
     84      0.088462  5 Cl dxz               67      0.064273  4 Cl dyz        
-    43      0.054122  3 Cl pz                62     -0.044619  4 Cl pz         
+    43      0.054122  3 Cl pz                62     -0.044620  4 Cl pz         
     40      0.042041  3 Cl pz                59     -0.030185  4 Cl pz         
 
  Vector   62  Occ=0.000000D+00  E= 7.856064D-01
@@ -1157,7 +1158,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
               MO Center=  8.3D-01,  3.5D-02,  1.2D-04, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      2.489328  2 C  s                  3     -2.040929  1 C  s          
+    18      2.489327  2 C  s                  3     -2.040929  1 C  s          
     72     -1.140540  5 Cl s                  7     -0.847413  1 C  px         
     23      0.839201  2 C  py                53      0.813437  4 Cl s          
      8     -0.647850  1 C  py                85      0.634111  5 Cl dyy        
@@ -1178,7 +1179,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     18      2.967208  2 C  s                  7     -1.845980  1 C  px         
-     8      1.470251  1 C  py                 3     -0.883072  1 C  s          
+     8      1.470251  1 C  py                 3     -0.883073  1 C  s          
     53     -0.777695  4 Cl s                 64     -0.726653  4 Cl dxy        
     34     -0.703949  3 Cl s                 60      0.607560  4 Cl px         
     89     -0.541900  6 H  s                 44      0.512437  3 Cl dxx        
@@ -1241,7 +1242,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
     72     -1.952340  5 Cl s                 34     -1.856092  3 Cl s          
     22      1.503655  2 C  px                52     -1.446094  4 Cl s          
     23      1.246652  2 C  py                61     -1.098414  4 Cl py         
-     7     -0.940113  1 C  px                71      0.745293  5 Cl s          
+     7     -0.940113  1 C  px                71      0.745292  5 Cl s          
 
  Vector   76  Occ=0.000000D+00  E= 1.204381D+00
               MO Center=  4.4D-01, -3.1D-01,  4.9D-05, r^2= 2.4D+00
@@ -1397,7 +1398,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
               MO Center= -2.5D-02, -6.0D-01,  2.5D-05, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      2.993865  3 Cl s                 71     -2.805935  5 Cl s          
+    33      2.993866  3 Cl s                 71     -2.805935  5 Cl s          
     44     -1.734060  3 Cl dxx               47     -1.725206  3 Cl dyy        
     49     -1.728904  3 Cl dzz               34      1.654091  3 Cl s          
     82      1.620698  5 Cl dxx               85      1.599673  5 Cl dyy        
@@ -1443,19 +1444,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
      2   0 0 2    -37.564600    -18.782307    -18.782307      0.000015
 
 
-------------------------------------------------------------
-EAF file 0: "./trichloro_dat.aoints.0" size=6815744 bytes
-------------------------------------------------------------
-               write      read    awrite     aread      wait
-               -----      ----    ------     -----      ----
-     calls:       13         1         0        12        12
-   data(b): 6.82e+06  5.24e+05  0.00e+00  6.29e+06
-   time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
-rate(mb/s): 0.00e+00  0.00e+00
-------------------------------------------------------------
-
-
- Parallel integral file used     142 records with       0 large values
+ Parallel integral file used     141 records with       0 large values
 
 
             General Information
@@ -1547,14 +1536,15 @@ rate(mb/s): 0.00e+00  0.00e+00
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       2.95   |
+                 |  CPU   |       0.00   |       2.06   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       2.95   |
+                 |  WALL  |       0.00   |       2.06   |
                  ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0   -1457.33631996  0.0D+00  0.00023  0.00007  0.00000  0.00000      9.2
+@    0   -1457.33631996  0.0D+00  0.00023  0.00007  0.00000  0.00000      7.5
                                      ok       ok       ok       ok  
 
 
@@ -1582,6 +1572,9 @@ rate(mb/s): 0.00e+00  0.00e+00
    14 Torsion                  4     1     2     5          -0.00108   -0.00000
    15 Torsion                  4     1     2     6         179.99645   -0.00000
 
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
                                  NWChem DFT Module
                                  -----------------
@@ -1668,45 +1661,45 @@ rate(mb/s): 0.00e+00  0.00e+00
 
 Trichloroethene BLYP/DZVP2 solvated (UA Radii)
 
-   Time after variat. SCF:      9.3
-   Time prior to 1st pass:      9.3
+   Time after variat. SCF:      7.5
+   Time prior to 1st pass:      7.5
 
  Integral file          = ./trichloro_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =     73        Max. records in file   = 143624
+ Max. records in memory =     74        Max. records in file   = 120107
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 2.470D+05 #integrals = 6.118D+06 #direct =  0.0% #cached =100.0%
 
 
-File balance: exchanges=     3  moved=    42  time=   0.0
+File balance: exchanges=     3  moved=    36  time=   0.0
 
 
  Grid_pts file          = ./trichloro_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    765926
+ Max. records in memory =     23        Max. recs in file   =    640527
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        8.03             8034226
+           Heap Space remaining (MW):        7.97             7968692
           Stack Space remaining (MW):       13.11            13106556
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1  -1457.3363201014 -1.77D+03  1.42D-05  3.36D-07    10.7
- d= 0,ls=0.0,diis     2  -1457.3363201742 -7.28D-08  7.82D-06  1.40D-07    11.0
+ d= 0,ls=0.0,diis     1  -1457.3363201018 -1.77D+03  1.42D-05  3.36D-07     8.7
+ d= 0,ls=0.0,diis     2  -1457.3363201746 -7.28D-08  7.82D-06  1.40D-07     9.1
 
 
-         Total DFT energy =    -1457.336320174209
-      One electron energy =    -2628.064268441854
-           Coulomb energy =      955.223540485875
-    Exchange-Corr. energy =      -95.699745580844
- Nuclear repulsion energy =      311.204153362615
+         Total DFT energy =    -1457.336320174577
+      One electron energy =    -2628.064268358982
+           Coulomb energy =      955.223540419014
+    Exchange-Corr. energy =      -95.699745579512
+ Nuclear repulsion energy =      311.204153344903
 
- Numeric. integr. density =       63.999999308800
+ Numeric. integr. density =       63.999999311033
 
-     Total iterative time =      1.7s
+     Total iterative time =      1.6s
 
 
 
@@ -1985,7 +1978,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
     61      0.378339  4 Cl py                 2      0.335711  1 C  s          
     58     -0.285118  4 Cl py                 7     -0.279867  1 C  px         
 
- Vector   35  Occ=0.000000D+00  E=-4.250703D-02
+ Vector   35  Occ=0.000000D+00  E=-4.250704D-02
               MO Center=  5.5D-01,  2.6D-01,  6.8D-05, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -2049,8 +2042,8 @@ File balance: exchanges=     3  moved=    42  time=   0.0
               MO Center= -4.5D-01, -4.3D-01, -8.3D-05, r^2= 6.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      2.964814  1 C  px                22     -1.979160  2 C  px         
-    34      1.362969  3 Cl s                 18     -0.966551  2 C  s          
+     7      2.964814  1 C  px                22     -1.979159  2 C  px         
+    34      1.362969  3 Cl s                 18     -0.966552  2 C  s          
      3     -0.906041  1 C  s                 72      0.706355  5 Cl s          
      8      0.643289  1 C  py                60     -0.606491  4 Cl px         
     42      0.505207  3 Cl py                41      0.471218  3 Cl px         
@@ -2061,8 +2054,8 @@ File balance: exchanges=     3  moved=    42  time=   0.0
   ----- ------------  ---------------      ----- ------------  ---------------
     23      3.696575  2 C  py                89      2.977355  6 H  s          
      8     -2.120414  1 C  py                18     -1.306730  2 C  s          
-     7     -1.255744  1 C  px                22      1.174622  2 C  px         
-    53      1.003713  4 Cl s                 34     -0.782899  3 Cl s          
+     7     -1.255744  1 C  px                22      1.174623  2 C  px         
+    53      1.003713  4 Cl s                 34     -0.782900  3 Cl s          
     72     -0.765021  5 Cl s                 61     -0.572911  4 Cl py         
 
  Vector   43  Occ=0.000000D+00  E= 2.570051D-01
@@ -2139,7 +2132,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
               MO Center= -1.3D+00, -1.2D-01, -1.4D-04, r^2= 6.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.378375  1 C  pz                43     -1.334259  3 Cl pz         
+     9      1.378375  1 C  pz                43     -1.334258  3 Cl pz         
     62     -0.950294  4 Cl pz                40     -0.822624  3 Cl pz         
     59     -0.513446  4 Cl pz                81     -0.360073  5 Cl pz         
     24     -0.309514  2 C  pz                78     -0.293047  5 Cl pz         
@@ -2151,7 +2144,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
   ----- ------------  ---------------      ----- ------------  ---------------
     42     -1.128723  3 Cl py                 8      1.083025  1 C  py         
     18      0.784755  2 C  s                 39     -0.786932  3 Cl py         
-    23     -0.737656  2 C  py                89     -0.689169  6 H  s          
+    23     -0.737656  2 C  py                89     -0.689170  6 H  s          
      3      0.608491  1 C  s                 60     -0.520379  4 Cl px         
     34      0.509479  3 Cl s                 20     -0.336284  2 C  py         
 
@@ -2209,10 +2202,10 @@ File balance: exchanges=     3  moved=    42  time=   0.0
               MO Center= -3.7D-01, -3.7D-01, -5.4D-05, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      3.594598  1 C  s                 72     -1.901757  5 Cl s          
+     3      3.594598  1 C  s                 72     -1.901758  5 Cl s          
     22      1.400513  2 C  px                34     -1.379610  3 Cl s          
     53     -1.275750  4 Cl s                  2     -1.048290  1 C  s          
-    71      0.760871  5 Cl s                  7     -0.670531  1 C  px         
+    71      0.760871  5 Cl s                  7     -0.670530  1 C  px         
     45      0.586701  3 Cl dxy               61      0.561535  4 Cl py         
 
  Vector   58  Occ=0.000000D+00  E= 7.407207D-01
@@ -2220,9 +2213,9 @@ File balance: exchanges=     3  moved=    42  time=   0.0
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     34      2.459756  3 Cl s                  7      1.498317  1 C  px         
-    18     -1.363959  2 C  s                 72     -1.143070  5 Cl s          
+    18     -1.363958  2 C  s                 72     -1.143070  5 Cl s          
     33     -0.954108  3 Cl s                 53     -0.769969  4 Cl s          
-    22      0.626182  2 C  px                89      0.568694  6 H  s          
+    22      0.626182  2 C  px                89      0.568693  6 H  s          
      8      0.551047  1 C  py                44     -0.472551  3 Cl dxx        
 
  Vector   59  Occ=0.000000D+00  E= 7.484400D-01
@@ -2232,7 +2225,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
     18      2.627252  2 C  s                 72     -2.125271  5 Cl s          
     53      2.090003  4 Cl s                  3     -1.657703  1 C  s          
     89     -1.240702  6 H  s                 22      1.044446  2 C  px         
-     8     -1.012649  1 C  py                71      0.796838  5 Cl s          
+     8     -1.012650  1 C  py                71      0.796838  5 Cl s          
     52     -0.741140  4 Cl s                 17     -0.654237  2 C  s          
 
  Vector   60  Occ=0.000000D+00  E= 7.605884D-01
@@ -2289,7 +2282,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
               MO Center=  8.4D-01, -3.8D-01,  1.4D-04, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    89      1.968529  6 H  s                 18     -1.607489  2 C  s          
+    89      1.968529  6 H  s                 18     -1.607488  2 C  s          
     23      1.444191  2 C  py                 3     -1.120974  1 C  s          
     83      0.904776  5 Cl dxy               22     -0.683128  2 C  px         
     80     -0.672386  5 Cl py                64     -0.604046  4 Cl dxy        
@@ -2321,7 +2314,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
   ----- ------------  ---------------      ----- ------------  ---------------
     23      1.623282  2 C  py                89      1.622034  6 H  s          
      3     -0.977040  1 C  s                 72     -0.857623  5 Cl s          
-    83      0.813547  5 Cl dxy               64      0.699505  4 Cl dxy        
+    83      0.813547  5 Cl dxy               64      0.699504  4 Cl dxy        
     45     -0.621541  3 Cl dxy               47     -0.414089  3 Cl dyy        
     80     -0.373260  5 Cl py                42     -0.360907  3 Cl py         
 
@@ -2335,7 +2328,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
     34     -0.705109  3 Cl s                 60      0.607841  4 Cl px         
     89     -0.544089  6 H  s                 44      0.512679  3 Cl dxx        
 
- Vector   70  Occ=0.000000D+00  E= 8.964148D-01
+ Vector   70  Occ=0.000000D+00  E= 8.964147D-01
               MO Center= -1.6D-01, -4.5D-01, -3.1D-05, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -2532,7 +2525,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
     18      3.396365  2 C  s                  3     -2.863296  1 C  s          
     28     -1.967690  2 C  dyy               10      1.428820  1 C  dxx        
     25     -1.407031  2 C  dxx               13      1.102213  1 C  dyy        
-    30     -1.035201  2 C  dzz               15      0.844618  1 C  dzz        
+    30     -1.035202  2 C  dzz               15      0.844618  1 C  dzz        
      7     -0.822760  1 C  px                 8      0.780465  1 C  py         
 
  Vector   90  Occ=0.000000D+00  E= 4.005438D+00
@@ -2561,7 +2554,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
   ----- ------------  ---------------      ----- ------------  ---------------
     52      3.102508  4 Cl s                 53      2.206036  4 Cl s          
     66     -1.884459  4 Cl dyy               71     -1.872084  5 Cl s          
-    63     -1.856462  4 Cl dxx               68     -1.847118  4 Cl dzz        
+    63     -1.856461  4 Cl dxx               68     -1.847118  4 Cl dzz        
      8     -1.734256  1 C  py                33     -1.742777  3 Cl s          
     34     -1.397421  3 Cl s                 72     -1.289417  5 Cl s          
 
@@ -2572,9 +2565,9 @@ File balance: exchanges=     3  moved=    42  time=   0.0
 
  moments of inertia (a.u.)
  ------------------
-         485.631429916296          -4.619475648689          -0.191725450570
-          -4.619475648689        1235.092000667437           0.015996016255
-          -0.191725450570           0.015996016255        1720.723369819692
+         485.631429919055          -4.619475683158          -0.191725481249
+          -4.619475683158        1235.092000819235           0.015996096557
+          -0.191725481249           0.015996096557        1720.723369974214
 
      Multipole analysis of the density
      ---------------------------------
@@ -2584,34 +2577,37 @@ File balance: exchanges=     3  moved=    42  time=   0.0
      0   0 0 0     -0.000000    -32.000000    -32.000000     64.000000
 
      1   1 0 0     -0.020410     -0.011644     -0.011644      0.002877
-     1   0 1 0     -0.344843     -0.168984     -0.168984     -0.006874
+     1   0 1 0     -0.344843     -0.168985     -0.168985     -0.006874
      1   0 0 1      0.000013      0.000274      0.000274     -0.000534
 
      2   2 0 0    -37.333505   -319.339530   -319.339530    601.345554
      2   1 1 0      0.159449      0.123952      0.123952     -0.088455
      2   1 0 1      0.000028     -0.046699     -0.046699      0.093426
      2   0 2 0    -34.345684   -139.157592   -139.157592    243.969501
-     2   0 1 1     -0.000084      0.004153      0.004153     -0.008390
+     2   0 1 1     -0.000085      0.004153      0.004153     -0.008390
      2   0 0 2    -37.564570    -18.782292    -18.782292      0.000015
 
 
 ------------------------------------------------------------
-EAF file 0: "./trichloro_dat.aoints.0" size=6815744 bytes
+EAF file 0: "./trichloro_dat.aoints.0" size=6291456 bytes
 ------------------------------------------------------------
                write      read    awrite     aread      wait
                -----      ----    ------     -----      ----
-     calls:       13         1         0        12        12
-   data(b): 6.82e+06  5.24e+05  0.00e+00  6.29e+06
+     calls:       12         1         0        11        11
+   data(b): 6.29e+06  5.24e+05  0.00e+00  5.77e+06
    time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
 rate(mb/s): 0.00e+00  0.00e+00
 ------------------------------------------------------------
 
 
- Parallel integral file used     142 records with       0 large values
+ Parallel integral file used     143 records with       0 large values
 
  Line search: 
      step= 1.00 grad=-2.7D-07 hess= 5.2D-08 energy=  -1457.336320 mode=accept  
  new step= 1.00                   predicted energy=  -1457.336320
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
 
           --------
           Step   1
@@ -2626,7 +2622,7 @@ rate(mb/s): 0.00e+00  0.00e+00
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 C                    6.0000    -0.43261233    -0.10647585    -0.00009150
-    2 C                    6.0000     0.65186198    -0.91692104     0.00011269
+    2 C                    6.0000     0.65186199    -0.91692104     0.00011269
     3 Cl                  17.0000    -2.05021962    -0.81422910    -0.00028817
     4 Cl                  17.0000    -0.36842447     1.64235226    -0.00011714
     5 Cl                  17.0000     2.30930861    -0.34940990     0.00037257
@@ -2640,13 +2636,13 @@ rate(mb/s): 0.00e+00  0.00e+00
       H                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)     311.2041533626
+ Effective nuclear repulsion energy (a.u.)     311.2041533449
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0028774902    -0.0068736696    -0.0005344941
+     0.0028774676    -0.0068736572    -0.0005344793
 
 
                                  NWChem DFT Module
@@ -2670,7 +2666,7 @@ rate(mb/s): 0.00e+00  0.00e+00
 
   The DFT is already converged 
 
-         Total DFT energy =  -1457.336320174209
+         Total DFT energy =  -1457.336320174577
 
 
             General Information
@@ -2762,14 +2758,15 @@ rate(mb/s): 0.00e+00  0.00e+00
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
                  ----------------------------------------
-                 |  CPU   |       0.00   |       2.98   |
+                 |  CPU   |       0.00   |       2.15   |
                  ----------------------------------------
-                 |  WALL  |       0.01   |       2.98   |
+                 |  WALL  |       0.00   |       2.15   |
                  ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1   -1457.33632017 -2.2D-07  0.00013  0.00004  0.00030  0.00074     15.1
+@    1   -1457.33632017 -2.2D-07  0.00013  0.00004  0.00030  0.00074     11.9
                                      ok       ok       ok       ok  
 
 
@@ -2805,7 +2802,7 @@ rate(mb/s): 0.00e+00  0.00e+00
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1   -1457.33632017 -2.2D-07  0.00013  0.00004  0.00030  0.00074     15.2
+@    1   -1457.33632017 -2.2D-07  0.00013  0.00004  0.00030  0.00074     11.9
                                      ok       ok       ok       ok  
 
 
@@ -2843,7 +2840,7 @@ rate(mb/s): 0.00e+00  0.00e+00
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 C                    6.0000    -0.43261233    -0.10647585    -0.00009150
-    2 C                    6.0000     0.65186198    -0.91692104     0.00011269
+    2 C                    6.0000     0.65186199    -0.91692104     0.00011269
     3 Cl                  17.0000    -2.05021962    -0.81422910    -0.00028817
     4 Cl                  17.0000    -0.36842447     1.64235226    -0.00011714
     5 Cl                  17.0000     2.30930861    -0.34940990     0.00037257
@@ -2857,13 +2854,13 @@ rate(mb/s): 0.00e+00  0.00e+00
       H                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)     311.2041533626
+ Effective nuclear repulsion energy (a.u.)     311.2041533449
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0028774902    -0.0068736696    -0.0005344941
+     0.0028774676    -0.0068736572    -0.0005344793
 
 
                 Final and change from initial internal coordinates
@@ -2928,7 +2925,7 @@ rate(mb/s): 0.00e+00  0.00e+00
 
 
 
- Task  times  cpu:       14.9s     wall:       15.1s
+ Task  times  cpu:       11.9s     wall:       11.9s
 
 
                                 NWChem Input Module
@@ -2968,20 +2965,6 @@ rate(mb/s): 0.00e+00  0.00e+00
  dielectric constant -eps-     =  78.40
  screen = (eps-1)/(eps    )    =   0.98724
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  6.000  1.962
-    2  6.000  2.178
-    3 17.000  2.376
-    4 17.000  2.376
-    5 17.000  2.376
-    6  1.000  0.000
 
  solvent accessible surface
  --------------------------
@@ -3007,6 +2990,20 @@ rate(mb/s): 0.00e+00  0.00e+00
  molecular surface =    161.700 angstrom**2
  molecular volume  =    126.587 angstrom**3
  G(cav/disp)       =      1.669 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  6.000  1.962
+    2  6.000  2.178
+    3 17.000  2.376
+    4 17.000  2.376
+    5 17.000  2.376
+    6  1.000  0.000
  ...... end of -cosmo- initialization ......
 
 
@@ -3077,169 +3074,169 @@ rate(mb/s): 0.00e+00  0.00e+00
 
 Trichloroethene BLYP/DZVP2 solvated (UA Radii)
 
-   Time after variat. SCF:     15.2
-   Time prior to 1st pass:     15.2
+   Time after variat. SCF:     12.0
+   Time prior to 1st pass:     12.0
 
  Integral file          = ./trichloro_dat.aoints.0
  Record size in doubles =  65536        No. of integs per rec  =  43688
- Max. records in memory =     73        Max. records in file   = 143624
+ Max. records in memory =     74        Max. records in file   = 120107
  No. of bits per label  =      8        No. of bits per value  =     64
 
 
  #quartets = 2.470D+05 #integrals = 6.118D+06 #direct =  0.0% #cached =100.0%
 
 
-File balance: exchanges=     3  moved=    42  time=   0.0
+File balance: exchanges=     3  moved=    35  time=   0.0
 
 
  Grid_pts file          = ./trichloro_dat.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     23        Max. recs in file   =    765926
+ Max. records in memory =     23        Max. recs in file   =    640527
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        8.03             8033834
+           Heap Space remaining (MW):        7.97             7968300
           Stack Space remaining (MW):       13.11            13106556
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1  -1457.3363201753 -1.77D+03  1.22D-05  1.67D-07    16.6
- d= 0,ls=0.0,diis     2  -1457.3363200730  1.02D-07  8.36D-06  8.80D-07    16.9
+ d= 0,ls=0.0,diis     1  -1457.3363201754 -1.77D+03  1.22D-05  1.67D-07    13.1
+ d= 0,ls=0.0,diis     2  -1457.3363200730  1.02D-07  8.36D-06  8.80D-07    13.5
  Alternative 1
- -atmefc- energy =      -0.012808067965
- -elcefc- energy =       0.007555528488
- -efcefc- energy =       0.002626269738
+ -atmefc- energy =      -0.012378317683
+ -elcefc- energy =       0.006817120547
+ -efcefc- energy =       0.002780598568
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.002626269738
- -allefc- energy =      -0.005252539476     -0.005252539476
- -ecos  - energy =      -0.010181798227
+ -solnrg- energy =      -0.002780598568
+ -allefc- energy =      -0.005561197136     -0.005561197136
+ -ecos  - energy =      -0.009597719115
  Alternative 2
- -atmefc- energy =      -0.012808067965
- -elcefc- energy =       0.007555528488
- -allefc- energy =      -0.005252539476
- -solnrg- energy =      -0.002626269738
- -ecos  - energy =      -0.010181798227
+ -atmefc- energy =      -0.012378317683
+ -elcefc- energy =       0.006817120547
+ -allefc- energy =      -0.005561197136
+ -solnrg- energy =      -0.002780598568
+ -ecos  - energy =      -0.009597719115
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        8.03             8033466
+           Heap Space remaining (MW):        7.97             7967932
           Stack Space remaining (MW):       13.11            13106556
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1  -1457.3389464647 -2.63D-03  1.48D-03  1.11D-03    17.4
+ d= 0,ls=0.0,diis     1  -1457.3391007936 -2.78D-03  1.50D-03  1.15D-03    13.9
  Alternative 1
- -atmefc- energy =      -0.031973132084
- -elcefc- energy =       0.024264625296
- -efcefc- energy =       0.003854253394
- -lambda- energy =      -0.000000000000
- -solnrg- energy =      -0.003854253394
- -allefc- energy =      -0.007708506789     -0.007708506789
- -ecos  - energy =      -0.028118878690
+ -atmefc- energy =      -0.029459331816
+ -elcefc- energy =       0.021388051597
+ -efcefc- energy =       0.004035640109
+ -lambda- energy =       0.000000000000
+ -solnrg- energy =      -0.004035640109
+ -allefc- energy =      -0.008071280219     -0.008071280219
+ -ecos  - energy =      -0.025423691706
  Alternative 2
- -atmefc- energy =      -0.031973132084
- -elcefc- energy =       0.024264625296
- -allefc- energy =      -0.007708506789
- -solnrg- energy =      -0.003854253394
- -ecos  - energy =      -0.028118878690
- d= 0,ls=0.0,diis     2  -1457.3391962008 -2.50D-04  5.38D-04  9.80D-04    17.8
+ -atmefc- energy =      -0.029459331816
+ -elcefc- energy =       0.021388051597
+ -allefc- energy =      -0.008071280219
+ -solnrg- energy =      -0.004035640109
+ -ecos  - energy =      -0.025423691706
+ d= 0,ls=0.0,diis     2  -1457.3393669694 -2.66D-04  5.43D-04  9.63D-04    14.3
  Alternative 1
- -atmefc- energy =      -0.026237667561
- -elcefc- energy =       0.019308740357
- -efcefc- energy =       0.003464463602
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.003464463602
- -allefc- energy =      -0.006928927204     -0.006928927204
- -ecos  - energy =      -0.022773203959
+ -atmefc- energy =      -0.024759418246
+ -elcefc- energy =       0.017470895138
+ -efcefc- energy =       0.003644261554
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.003644261554
+ -allefc- energy =      -0.007288523108     -0.007288523108
+ -ecos  - energy =      -0.021115156692
  Alternative 2
- -atmefc- energy =      -0.026237667561
- -elcefc- energy =       0.019308740357
- -allefc- energy =      -0.006928927204
- -solnrg- energy =      -0.003464463602
- -ecos  - energy =      -0.022773203959
- d= 0,ls=0.0,diis     3  -1457.3392522696 -5.61D-05  2.70D-04  7.65D-04    18.3
+ -atmefc- energy =      -0.024759418246
+ -elcefc- energy =       0.017470895138
+ -allefc- energy =      -0.007288523108
+ -solnrg- energy =      -0.003644261554
+ -ecos  - energy =      -0.021115156692
+ d= 0,ls=0.0,diis     3  -1457.3394152183 -4.82D-05  2.76D-04  8.06D-04    14.6
  Alternative 1
- -atmefc- energy =      -0.024936509166
- -elcefc- energy =       0.017886869792
- -efcefc- energy =       0.003524819687
+ -atmefc- energy =      -0.023175352945
+ -elcefc- energy =       0.015760911373
+ -efcefc- energy =       0.003707220786
  -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.003524819687
- -allefc- energy =      -0.007049639374     -0.007049639374
- -ecos  - energy =      -0.021411689479
+ -solnrg- energy =      -0.003707220786
+ -allefc- energy =      -0.007414441572     -0.007414441572
+ -ecos  - energy =      -0.019468132159
  Alternative 2
- -atmefc- energy =      -0.024936509166
- -elcefc- energy =       0.017886869792
- -allefc- energy =      -0.007049639374
- -solnrg- energy =      -0.003524819687
- -ecos  - energy =      -0.021411689479
- d= 0,ls=0.0,diis     4  -1457.3393485639 -9.63D-05  8.35D-05  4.06D-05    18.7
+ -atmefc- energy =      -0.023175352945
+ -elcefc- energy =       0.015760911373
+ -allefc- energy =      -0.007414441572
+ -solnrg- energy =      -0.003707220786
+ -ecos  - energy =      -0.019468132159
+ d= 0,ls=0.0,diis     4  -1457.3395172116 -1.02D-04  8.42D-05  4.04D-05    15.0
  Alternative 1
- -atmefc- energy =      -0.027991599266
- -elcefc- energy =       0.020926036010
- -efcefc- energy =       0.003532781628
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.003532781628
- -allefc- energy =      -0.007065563256     -0.007065563256
- -ecos  - energy =      -0.024458817638
+ -atmefc- energy =      -0.026254240617
+ -elcefc- energy =       0.018822707508
+ -efcefc- energy =       0.003715766554
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.003715766554
+ -allefc- energy =      -0.007431533109     -0.007431533109
+ -ecos  - energy =      -0.022538474062
  Alternative 2
- -atmefc- energy =      -0.027991599266
- -elcefc- energy =       0.020926036010
- -allefc- energy =      -0.007065563256
- -solnrg- energy =      -0.003532781628
- -ecos  - energy =      -0.024458817638
- d= 0,ls=0.0,diis     5  -1457.3393525478 -3.98D-06  3.40D-05  1.11D-05    19.2
+ -atmefc- energy =      -0.026254240617
+ -elcefc- energy =       0.018822707508
+ -allefc- energy =      -0.007431533109
+ -solnrg- energy =      -0.003715766554
+ -ecos  - energy =      -0.022538474062
+ d= 0,ls=0.0,diis     5  -1457.3395211234 -3.91D-06  3.45D-05  1.15D-05    15.4
  Alternative 1
- -atmefc- energy =      -0.026069493545
- -elcefc- energy =       0.019004855952
- -efcefc- energy =       0.003532318797
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.003532318797
- -allefc- energy =      -0.007064637594     -0.007064637594
- -ecos  - energy =      -0.022537174749
+ -atmefc- energy =      -0.024294366093
+ -elcefc- energy =       0.016863396268
+ -efcefc- energy =       0.003715484913
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.003715484913
+ -allefc- energy =      -0.007430969826     -0.007430969826
+ -ecos  - energy =      -0.020578881181
  Alternative 2
- -atmefc- energy =      -0.026069493545
- -elcefc- energy =       0.019004855952
- -allefc- energy =      -0.007064637594
- -solnrg- energy =      -0.003532318797
- -ecos  - energy =      -0.022537174749
- d= 0,ls=0.0,diis     6  -1457.3393539788 -1.43D-06  1.02D-05  7.77D-07    19.6
+ -atmefc- energy =      -0.024294366093
+ -elcefc- energy =       0.016863396268
+ -allefc- energy =      -0.007430969826
+ -solnrg- energy =      -0.003715484913
+ -ecos  - energy =      -0.020578881181
+ d= 0,ls=0.0,diis     6  -1457.3395226015 -1.48D-06  1.03D-05  8.04D-07    15.8
  Alternative 1
- -atmefc- energy =      -0.026617730555
- -elcefc- energy =       0.019550246038
- -efcefc- energy =       0.003533742259
- -lambda- energy =       0.000000000000
- -solnrg- energy =      -0.003533742259
- -allefc- energy =      -0.007067484518     -0.007067484518
- -ecos  - energy =      -0.023083988296
+ -atmefc- energy =      -0.024855910146
+ -elcefc- energy =       0.017422063898
+ -efcefc- energy =       0.003716923124
+ -lambda- energy =      -0.000000000000
+ -solnrg- energy =      -0.003716923124
+ -allefc- energy =      -0.007433846248     -0.007433846248
+ -ecos  - energy =      -0.021138987022
  Alternative 2
- -atmefc- energy =      -0.026617730555
- -elcefc- energy =       0.019550246038
- -allefc- energy =      -0.007067484518
- -solnrg- energy =      -0.003533742259
- -ecos  - energy =      -0.023083988296
- d= 0,ls=0.0,diis     7  -1457.3393540878 -1.09D-07  2.87D-06  4.91D-08    20.0
+ -atmefc- energy =      -0.024855910146
+ -elcefc- energy =       0.017422063898
+ -allefc- energy =      -0.007433846248
+ -solnrg- energy =      -0.003716923124
+ -ecos  - energy =      -0.021138987022
+ d= 0,ls=0.0,diis     7  -1457.3395227145 -1.13D-07  2.90D-06  5.00D-08    16.2
 
 
-         Total DFT energy =    -1457.339354087831
-      One electron energy =    -2628.092188636916
-           Coulomb energy =      955.272157339256
-    Exchange-Corr. energy =      -95.700392164490
- Nuclear repulsion energy =      311.204153362615
+         Total DFT energy =    -1457.339522714458
+      One electron energy =    -2628.095478957181
+           Coulomb energy =      955.273331617433
+    Exchange-Corr. energy =      -95.700389732592
+ Nuclear repulsion energy =      311.204153344903
 
-             COSMO energy =       -0.023083988296
+             COSMO energy =       -0.021138987022
 
- Numeric. integr. density =       63.999999290383
+ Numeric. integr. density =       63.999999290304
 
-     Total iterative time =      4.8s
+     Total iterative time =      4.3s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =     -1457.336320072954
-                 sol phase energy =     -1457.339354087831
- (electrostatic) solvation energy =         0.003034014876 (    1.90 kcal/mol)
+                 gas phase energy =     -1457.336320073026
+                 sol phase energy =     -1457.339522714458
+ (electrostatic) solvation energy =         0.003202641432 (    2.01 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
@@ -3250,7 +3247,7 @@ File balance: exchanges=     3  moved=    42  time=   0.0
   ----- ------------  ---------------      ----- ------------  ---------------
     50      0.997583  4 Cl s          
 
- Vector    2  Occ=2.000000D+00  E=-1.007905D+02
+ Vector    2  Occ=2.000000D+00  E=-1.007906D+02
               MO Center= -2.1D+00, -8.1D-01, -2.9D-04, r^2= 3.2D-03
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
@@ -3262,839 +3259,839 @@ File balance: exchanges=     3  moved=    42  time=   0.0
   ----- ------------  ---------------      ----- ------------  ---------------
     69      0.997584  5 Cl s          
 
- Vector    4  Occ=2.000000D+00  E=-1.005948D+01
+ Vector    4  Occ=2.000000D+00  E=-1.005945D+01
               MO Center= -4.3D-01, -1.1D-01, -9.1D-05, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      1.002078  1 C  s          
 
- Vector    5  Occ=2.000000D+00  E=-1.001228D+01
+ Vector    5  Occ=2.000000D+00  E=-1.001214D+01
               MO Center=  6.5D-01, -9.2D-01,  1.1D-04, r^2= 2.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     16      1.002038  2 C  s          
 
- Vector    6  Occ=2.000000D+00  E=-9.210499D+00
+ Vector    6  Occ=2.000000D+00  E=-9.210428D+00
               MO Center= -3.7D-01,  1.6D+00, -1.2D-04, r^2= 6.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     51      1.044707  4 Cl s                 50     -0.307118  4 Cl s          
 
- Vector    7  Occ=2.000000D+00  E=-9.207878D+00
+ Vector    7  Occ=2.000000D+00  E=-9.208044D+00
               MO Center= -2.0D+00, -8.1D-01, -2.9D-04, r^2= 6.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     32      1.044695  3 Cl s                 31     -0.307118  3 Cl s          
 
- Vector    8  Occ=2.000000D+00  E=-9.202189D+00
+ Vector    8  Occ=2.000000D+00  E=-9.202202D+00
               MO Center=  2.3D+00, -3.5D-01,  3.7D-04, r^2= 6.6D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     70      1.044671  5 Cl s                 69     -0.307121  5 Cl s          
 
- Vector    9  Occ=2.000000D+00  E=-7.049580D+00
+ Vector    9  Occ=2.000000D+00  E=-7.049510D+00
               MO Center= -3.7D-01,  1.6D+00, -1.2D-04, r^2= 5.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    55      0.996010  4 Cl py                54      0.042018  4 Cl px         
+    55      0.996005  4 Cl py                54      0.042138  4 Cl px         
 
- Vector   10  Occ=2.000000D+00  E=-7.047083D+00
+ Vector   10  Occ=2.000000D+00  E=-7.047241D+00
               MO Center= -2.1D+00, -8.1D-01, -2.9D-04, r^2= 5.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    35      0.910623  3 Cl px                36      0.405656  3 Cl py         
+    35      0.910555  3 Cl px                36      0.405809  3 Cl py         
 
- Vector   11  Occ=2.000000D+00  E=-7.041028D+00
+ Vector   11  Occ=2.000000D+00  E=-7.041037D+00
               MO Center=  2.3D+00, -3.5D-01,  3.7D-04, r^2= 5.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    73      0.949990  5 Cl px                74      0.302216  5 Cl py         
+    73      0.950047  5 Cl px                74      0.302039  5 Cl py         
 
- Vector   12  Occ=2.000000D+00  E=-7.037339D+00
+ Vector   12  Occ=2.000000D+00  E=-7.037268D+00
               MO Center= -3.7D-01,  1.6D+00, -1.2D-04, r^2= 5.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     56      0.997075  4 Cl pz         
 
- Vector   13  Occ=2.000000D+00  E=-7.036693D+00
+ Vector   13  Occ=2.000000D+00  E=-7.036623D+00
               MO Center= -3.7D-01,  1.6D+00, -1.2D-04, r^2= 5.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    54      0.996195  4 Cl px                55     -0.042025  4 Cl py         
+    54      0.996190  4 Cl px                55     -0.042145  4 Cl py         
 
- Vector   14  Occ=2.000000D+00  E=-7.034471D+00
+ Vector   14  Occ=2.000000D+00  E=-7.034635D+00
               MO Center= -2.1D+00, -8.1D-01, -2.9D-04, r^2= 5.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     37      0.997078  3 Cl pz         
 
- Vector   15  Occ=2.000000D+00  E=-7.034240D+00
+ Vector   15  Occ=2.000000D+00  E=-7.034413D+00
               MO Center= -2.1D+00, -8.1D-01, -2.9D-04, r^2= 5.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    36      0.910795  3 Cl py                35     -0.405733  3 Cl px         
+    36      0.910727  3 Cl py                35     -0.405886  3 Cl px         
 
- Vector   16  Occ=2.000000D+00  E=-7.029366D+00
+ Vector   16  Occ=2.000000D+00  E=-7.029379D+00
               MO Center=  2.3D+00, -3.5D-01,  3.7D-04, r^2= 5.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     75      0.997074  5 Cl pz         
 
- Vector   17  Occ=2.000000D+00  E=-7.028361D+00
+ Vector   17  Occ=2.000000D+00  E=-7.028378D+00
               MO Center=  2.3D+00, -3.5D-01,  3.7D-04, r^2= 5.8D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    74      0.950166  5 Cl py                73     -0.302273  5 Cl px         
+    74      0.950223  5 Cl py                73     -0.302096  5 Cl px         
 
- Vector   18  Occ=2.000000D+00  E=-8.492241D-01
-              MO Center= -4.6D-01,  1.1D-01, -8.5D-05, r^2= 2.5D+00
+ Vector   18  Occ=2.000000D+00  E=-8.492297D-01
+              MO Center= -4.6D-01,  1.1D-01, -8.6D-05, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      0.319272  4 Cl s                 33      0.289183  3 Cl s          
-     2      0.282298  1 C  s                 51      0.194579  4 Cl s          
-    53      0.182446  4 Cl s                 32      0.176099  3 Cl s          
-    17      0.164999  2 C  s                 34      0.161794  3 Cl s          
-    71      0.162596  5 Cl s                  1     -0.131900  1 C  s          
+    52      0.318788  4 Cl s                 33      0.289834  3 Cl s          
+     2      0.282305  1 C  s                 51      0.194295  4 Cl s          
+    53      0.182219  4 Cl s                 32      0.176503  3 Cl s          
+    17      0.164910  2 C  s                 34      0.162283  3 Cl s          
+    71      0.162465  5 Cl s                  1     -0.131899  1 C  s          
 
- Vector   19  Occ=2.000000D+00  E=-7.975340D-01
+ Vector   19  Occ=2.000000D+00  E=-7.975447D-01
               MO Center=  1.3D+00, -4.3D-01,  2.1D-04, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    71      0.502753  5 Cl s                 70      0.303587  5 Cl s          
-    72      0.304467  5 Cl s                 33     -0.222385  3 Cl s          
-    17      0.179945  2 C  s                 34     -0.136572  3 Cl s          
-    32     -0.134253  3 Cl s                 52     -0.126906  4 Cl s          
-    19      0.121597  2 C  px                76      0.107412  5 Cl px         
+    71      0.502711  5 Cl s                 70      0.303568  5 Cl s          
+    72      0.304470  5 Cl s                 33     -0.223202  3 Cl s          
+    17      0.179884  2 C  s                 34     -0.137176  3 Cl s          
+    32     -0.134751  3 Cl s                 52     -0.125740  4 Cl s          
+    19      0.121569  2 C  px                76      0.107406  5 Cl px         
 
- Vector   20  Occ=2.000000D+00  E=-7.733397D-01
-              MO Center= -1.0D+00,  3.8D-01, -1.7D-04, r^2= 2.7D+00
+ Vector   20  Occ=2.000000D+00  E=-7.733750D-01
+              MO Center= -9.9D-01,  3.8D-01, -1.7D-04, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52     -0.452704  4 Cl s                 33      0.419897  3 Cl s          
-    53     -0.288239  4 Cl s                 51     -0.270986  4 Cl s          
-    34      0.269145  3 Cl s                 32      0.251839  3 Cl s          
-     5     -0.169719  1 C  py                 4     -0.088620  1 C  px         
-    50      0.068464  4 Cl s                 58     -0.064794  4 Cl py         
+    52     -0.453300  4 Cl s                 33      0.419124  3 Cl s          
+    53     -0.288506  4 Cl s                 51     -0.271338  4 Cl s          
+    34      0.268801  3 Cl s                 32      0.251386  3 Cl s          
+     5     -0.169783  1 C  py                 4     -0.088372  1 C  px         
+    50      0.068554  4 Cl s                 58     -0.065037  4 Cl py         
 
- Vector   21  Occ=2.000000D+00  E=-6.652979D-01
+ Vector   21  Occ=2.000000D+00  E=-6.652868D-01
               MO Center=  2.3D-01, -4.4D-01,  3.7D-05, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    17      0.297413  2 C  s                 71     -0.293632  5 Cl s          
-     2      0.245993  1 C  s                 33     -0.238077  3 Cl s          
-    72     -0.209089  5 Cl s                  4      0.191251  1 C  px         
-    19     -0.186834  2 C  px                52     -0.183664  4 Cl s          
-    34     -0.179021  3 Cl s                 70     -0.171472  5 Cl s          
+    17      0.297342  2 C  s                 71     -0.293529  5 Cl s          
+     2      0.246065  1 C  s                 33     -0.237946  3 Cl s          
+    72     -0.209021  5 Cl s                  4      0.191146  1 C  px         
+    19     -0.186859  2 C  px                52     -0.183853  4 Cl s          
+    34     -0.179010  3 Cl s                 70     -0.171411  5 Cl s          
 
- Vector   22  Occ=2.000000D+00  E=-5.195655D-01
-              MO Center=  6.5D-02, -2.0D-01,  9.3D-06, r^2= 4.2D+00
+ Vector   22  Occ=2.000000D+00  E=-5.194825D-01
+              MO Center=  6.4D-02, -2.0D-01,  9.2D-06, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.272367  1 C  s                 58      0.272607  4 Cl py         
-     3      0.227275  1 C  s                 18     -0.224084  2 C  s          
-    17     -0.221711  2 C  s                 20      0.213674  2 C  py         
-    52     -0.209441  4 Cl s                 53     -0.190675  4 Cl s          
-    88     -0.173777  6 H  s                 38     -0.169590  3 Cl px         
+     2      0.272368  1 C  s                 58      0.272504  4 Cl py         
+     3      0.227642  1 C  s                 18     -0.224826  2 C  s          
+    17     -0.221741  2 C  s                 20      0.213147  2 C  py         
+    52     -0.209400  4 Cl s                 53     -0.190752  4 Cl s          
+    88     -0.173475  6 H  s                 38     -0.170027  3 Cl px         
 
- Vector   23  Occ=2.000000D+00  E=-4.554881D-01
+ Vector   23  Occ=2.000000D+00  E=-4.554642D-01
               MO Center= -4.5D-01, -6.4D-01, -5.7D-05, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.370278  1 C  px                20      0.369514  2 C  py         
-    38      0.359529  3 Cl px                76      0.188592  5 Cl px         
-    34      0.174048  3 Cl s                 33      0.166308  3 Cl s          
-    88     -0.160279  6 H  s                 39      0.150544  3 Cl py         
-    35     -0.144374  3 Cl px                57     -0.136034  4 Cl px         
+     4      0.370139  1 C  px                20      0.369395  2 C  py         
+    38      0.359700  3 Cl px                76      0.188345  5 Cl px         
+    34      0.173900  3 Cl s                 33      0.166118  3 Cl s          
+    88     -0.160164  6 H  s                 39      0.150449  3 Cl py         
+    35     -0.144433  3 Cl px                57     -0.135854  4 Cl px         
 
- Vector   24  Occ=2.000000D+00  E=-4.409435D-01
+ Vector   24  Occ=2.000000D+00  E=-4.408933D-01
               MO Center=  5.4D-01,  1.2D-01,  7.1D-05, r^2= 3.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.363413  2 C  px                 5      0.361189  1 C  py         
-    58      0.353904  4 Cl py                76      0.302605  5 Cl px         
-    77      0.185197  5 Cl py                 4     -0.181617  1 C  px         
-    53     -0.170906  4 Cl s                 72     -0.161390  5 Cl s          
-    39     -0.142081  3 Cl py                55     -0.141871  4 Cl py         
+    19      0.363443  2 C  px                 5      0.360885  1 C  py         
+    58      0.353454  4 Cl py                76      0.302652  5 Cl px         
+    77      0.185351  5 Cl py                 4     -0.182074  1 C  px         
+    53     -0.170909  4 Cl s                 72     -0.161528  5 Cl s          
+    39     -0.142607  3 Cl py                55     -0.141693  4 Cl py         
 
- Vector   25  Occ=2.000000D+00  E=-3.832146D-01
+ Vector   25  Occ=2.000000D+00  E=-3.831394D-01
               MO Center=  3.5D-01, -3.4D-01,  6.2D-05, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    76      0.420212  5 Cl px                58     -0.334546  4 Cl py         
-    38     -0.317845  3 Cl px                20      0.291978  2 C  py         
-     5     -0.209727  1 C  py                19      0.207396  2 C  px         
-    88     -0.176520  6 H  s                  4     -0.165170  1 C  px         
-    73     -0.164640  5 Cl px                39     -0.144917  3 Cl py         
+    76      0.420395  5 Cl px                58     -0.334620  4 Cl py         
+    38     -0.317637  3 Cl px                20      0.292449  2 C  py         
+     5     -0.209790  1 C  py                19      0.207285  2 C  px         
+    88     -0.176605  6 H  s                  4     -0.164724  1 C  px         
+    73     -0.164701  5 Cl px                39     -0.144840  3 Cl py         
 
- Vector   26  Occ=2.000000D+00  E=-3.763952D-01
-              MO Center= -3.1D-01,  9.3D-04, -6.5D-05, r^2= 3.1D+00
+ Vector   26  Occ=2.000000D+00  E=-3.763968D-01
+              MO Center= -3.1D-01, -8.4D-04, -6.5D-05, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.424069  1 C  pz                59     -0.355520  4 Cl pz         
-    40     -0.328242  3 Cl pz                21      0.282409  2 C  pz         
-    78     -0.219919  5 Cl pz                56      0.138254  4 Cl pz         
-    37      0.127679  3 Cl pz                62      0.121062  4 Cl pz         
-    43      0.109738  3 Cl pz                75      0.085862  5 Cl pz         
+     6      0.424015  1 C  pz                59     -0.354973  4 Cl pz         
+    40     -0.329036  3 Cl pz                21      0.282293  2 C  pz         
+    78     -0.219853  5 Cl pz                56      0.138043  4 Cl pz         
+    37      0.127987  3 Cl pz                62      0.120839  4 Cl pz         
+    43      0.110192  3 Cl pz                75      0.085834  5 Cl pz         
 
- Vector   27  Occ=2.000000D+00  E=-3.184399D-01
+ Vector   27  Occ=2.000000D+00  E=-3.184587D-01
               MO Center=  1.2D+00, -3.1D-01,  2.0D-04, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    78      0.635658  5 Cl pz                40     -0.299638  3 Cl pz         
-    81     -0.257953  5 Cl pz                75     -0.244483  5 Cl pz         
-    59     -0.234184  4 Cl pz                21     -0.231236  2 C  pz         
-    43      0.122080  3 Cl pz                37      0.115138  3 Cl pz         
-    56      0.089610  4 Cl pz                62      0.087050  4 Cl pz         
+    78      0.635563  5 Cl pz                40     -0.301545  3 Cl pz         
+    81     -0.257997  5 Cl pz                75     -0.244450  5 Cl pz         
+    21     -0.231134  2 C  pz                59     -0.232027  4 Cl pz         
+    43      0.122998  3 Cl pz                37      0.115868  3 Cl pz         
+    56      0.088784  4 Cl pz                62      0.086161  4 Cl pz         
 
- Vector   28  Occ=2.000000D+00  E=-3.117156D-01
-              MO Center= -1.1D+00,  4.4D-01, -1.8D-04, r^2= 3.5D+00
+ Vector   28  Occ=2.000000D+00  E=-3.117691D-01
+              MO Center= -1.1D+00,  4.3D-01, -1.8D-04, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    57      0.534806  4 Cl px                39     -0.389483  3 Cl py         
-    38      0.342688  3 Cl px                60     -0.222662  4 Cl px         
-    54     -0.205023  4 Cl px                42      0.164427  3 Cl py         
-    36      0.149565  3 Cl py                58     -0.149655  4 Cl py         
-    41     -0.136366  3 Cl px                35     -0.131060  3 Cl px         
+    57      0.531507  4 Cl px                39     -0.393157  3 Cl py         
+    38      0.343485  3 Cl px                60     -0.221259  4 Cl px         
+    54     -0.203766  4 Cl px                42      0.166158  3 Cl py         
+    36      0.150974  3 Cl py                58     -0.150409  4 Cl py         
+    41     -0.136815  3 Cl px                35     -0.131365  3 Cl px         
 
- Vector   29  Occ=2.000000D+00  E=-3.000760D-01
-              MO Center= -1.1D+00,  4.6D-01, -2.0D-04, r^2= 3.4D+00
+ Vector   29  Occ=2.000000D+00  E=-3.001264D-01
+              MO Center= -1.1D+00,  4.7D-01, -1.9D-04, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    59     -0.584250  4 Cl pz                40      0.551193  3 Cl pz         
-    62      0.256527  4 Cl pz                43     -0.244419  3 Cl pz         
-    56      0.223257  4 Cl pz                37     -0.210897  3 Cl pz         
-    14      0.043875  1 C  dyz               78      0.040930  5 Cl pz         
-    21     -0.038321  2 C  pz                12      0.025559  1 C  dxz        
+    59     -0.585208  4 Cl pz                40      0.549984  3 Cl pz         
+    62      0.256829  4 Cl pz                43     -0.244098  3 Cl pz         
+    56      0.223630  4 Cl pz                37     -0.210434  3 Cl pz         
+    14      0.043925  1 C  dyz               78      0.043257  5 Cl pz         
+    21     -0.038476  2 C  pz                12      0.025439  1 C  dxz        
 
- Vector   30  Occ=2.000000D+00  E=-2.918981D-01
-              MO Center=  4.8D-01, -2.7D-01,  8.2D-05, r^2= 5.5D+00
+ Vector   30  Occ=2.000000D+00  E=-2.919703D-01
+              MO Center=  4.7D-01, -2.6D-01,  8.1D-05, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    77      0.546080  5 Cl py                39      0.450149  3 Cl py         
-    57      0.299197  4 Cl px                80     -0.244111  5 Cl py         
-    74     -0.208922  5 Cl py                42     -0.194619  3 Cl py         
-    36     -0.171541  3 Cl py                20      0.138792  2 C  py         
-    60     -0.133150  4 Cl px                54     -0.114191  4 Cl px         
+    77      0.544412  5 Cl py                39      0.449215  3 Cl py         
+    57      0.303802  4 Cl px                80     -0.243474  5 Cl py         
+    74     -0.208291  5 Cl py                42     -0.194369  3 Cl py         
+    36     -0.171184  3 Cl py                20      0.139639  2 C  py         
+    60     -0.135111  4 Cl px                54     -0.115952  4 Cl px         
 
- Vector   31  Occ=2.000000D+00  E=-2.809497D-01
-              MO Center=  4.1D-01,  1.4D-01,  5.8D-05, r^2= 5.4D+00
+ Vector   31  Occ=2.000000D+00  E=-2.810112D-01
+              MO Center=  4.2D-01,  1.4D-01,  6.0D-05, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    77     -0.502830  5 Cl py                57      0.474034  4 Cl px         
-    39      0.386883  3 Cl py                80      0.222456  5 Cl py         
-    60     -0.205409  4 Cl px                74      0.191751  5 Cl py         
-    76      0.189103  5 Cl px                54     -0.179921  4 Cl px         
-    42     -0.169063  3 Cl py                36     -0.146996  3 Cl py         
+    77     -0.504612  5 Cl py                57      0.474834  4 Cl px         
+    39      0.383747  3 Cl py                80      0.223350  5 Cl py         
+    60     -0.205669  4 Cl px                74      0.192435  5 Cl py         
+    76      0.189009  5 Cl px                54     -0.180233  4 Cl px         
+    42     -0.167867  3 Cl py                36     -0.145805  3 Cl py         
 
- Vector   32  Occ=2.000000D+00  E=-2.257877D-01
-              MO Center=  2.0D-01, -2.7D-01,  2.5D-05, r^2= 3.9D+00
+ Vector   32  Occ=2.000000D+00  E=-2.258041D-01
+              MO Center=  2.0D-01, -2.6D-01,  2.5D-05, r^2= 3.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.443624  2 C  pz                 6      0.422450  1 C  pz         
-    78      0.390965  5 Cl pz                40      0.340494  3 Cl pz         
-    59      0.300756  4 Cl pz                81     -0.221709  5 Cl pz         
-    43     -0.193258  3 Cl pz                62     -0.179571  4 Cl pz         
-    75     -0.147703  5 Cl pz                37     -0.128447  3 Cl pz         
+    21      0.443592  2 C  pz                 6      0.422572  1 C  pz         
+    78      0.390872  5 Cl pz                40      0.339970  3 Cl pz         
+    59      0.301169  4 Cl pz                81     -0.221738  5 Cl pz         
+    43     -0.193071  3 Cl pz                62     -0.179836  4 Cl pz         
+    75     -0.147672  5 Cl pz                37     -0.128247  3 Cl pz         
 
- Vector   33  Occ=0.000000D+00  E=-6.118369D-02
+ Vector   33  Occ=0.000000D+00  E=-6.113948D-02
               MO Center=  1.5D-01, -4.6D-01, -1.1D-04, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.646519  1 C  pz                 9      0.624244  1 C  pz         
-    24     -0.624268  2 C  pz                21     -0.595947  2 C  pz         
-    81      0.236051  5 Cl pz                62     -0.234269  4 Cl pz         
-    43     -0.223954  3 Cl pz                78     -0.197478  5 Cl pz         
-    59      0.189793  4 Cl pz                40      0.161556  3 Cl pz         
+     6      0.646669  1 C  pz                 9      0.623941  1 C  pz         
+    24     -0.624307  2 C  pz                21     -0.595933  2 C  pz         
+    81      0.236096  5 Cl pz                62     -0.234217  4 Cl pz         
+    43     -0.223909  3 Cl pz                78     -0.197432  5 Cl pz         
+    59      0.189741  4 Cl pz                40      0.161271  3 Cl pz         
 
- Vector   34  Occ=0.000000D+00  E=-5.556894D-02
+ Vector   34  Occ=0.000000D+00  E=-5.554665D-02
               MO Center= -9.6D-01, -1.4D-01, -3.6D-05, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      1.360603  1 C  s                 34     -0.574005  3 Cl s          
-    41     -0.556074  3 Cl px                18     -0.527453  2 C  s          
-    38      0.450582  3 Cl px                 4     -0.426888  1 C  px         
-    61      0.389557  4 Cl py                 2      0.338557  1 C  s          
-    58     -0.292804  4 Cl py                53     -0.286209  4 Cl s          
+     3      1.358729  1 C  s                 34     -0.574224  3 Cl s          
+    41     -0.556037  3 Cl px                18     -0.526691  2 C  s          
+    38      0.451021  3 Cl px                 4     -0.427346  1 C  px         
+    61      0.388238  4 Cl py                 2      0.338463  1 C  s          
+    58     -0.292133  4 Cl py                 7     -0.285237  1 C  px         
 
- Vector   35  Occ=0.000000D+00  E=-4.100642D-02
+ Vector   35  Occ=0.000000D+00  E=-4.093488D-02
               MO Center=  5.7D-01,  2.4D-01,  7.1D-05, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.616205  1 C  s                  5      0.539118  1 C  py         
-    18      0.515276  2 C  s                 53     -0.512858  4 Cl s          
-    61      0.502321  4 Cl py                19      0.459640  2 C  px         
-    79      0.447264  5 Cl px                72     -0.433262  5 Cl s          
-     8      0.405127  1 C  py                58     -0.399183  4 Cl py         
+     3      0.618423  1 C  s                  5      0.539075  1 C  py         
+    18      0.514258  2 C  s                 53     -0.513443  4 Cl s          
+    61      0.502804  4 Cl py                19      0.459371  2 C  px         
+    79      0.446681  5 Cl px                72     -0.433186  5 Cl s          
+     8      0.405223  1 C  py                58     -0.399834  4 Cl py         
 
- Vector   36  Occ=0.000000D+00  E= 3.596708D-02
-              MO Center=  4.3D-01, -6.3D-01,  8.1D-05, r^2= 5.3D+00
+ Vector   36  Occ=0.000000D+00  E= 3.621675D-02
+              MO Center=  4.3D-01, -6.2D-01,  8.1D-05, r^2= 5.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.527203  2 C  s                  7     -0.820846  1 C  px         
-    72     -0.599644  5 Cl s                 34     -0.584179  3 Cl s          
-    79      0.558367  5 Cl px                89     -0.512996  6 H  s          
-     4     -0.474770  1 C  px                23      0.440951  2 C  py         
-     3     -0.417615  1 C  s                  5     -0.395718  1 C  py         
+    18      1.523901  2 C  s                  7     -0.819847  1 C  px         
+    72     -0.599527  5 Cl s                 34     -0.583595  3 Cl s          
+    79      0.558577  5 Cl px                89     -0.509300  6 H  s          
+     4     -0.474957  1 C  px                23      0.441841  2 C  py         
+     3     -0.417775  1 C  s                  5     -0.396779  1 C  py         
 
- Vector   37  Occ=0.000000D+00  E= 1.082142D-01
-              MO Center=  5.1D-01, -7.4D-01,  8.9D-05, r^2= 7.7D+00
+ Vector   37  Occ=0.000000D+00  E= 1.082376D-01
+              MO Center=  5.1D-01, -7.5D-01,  8.9D-05, r^2= 7.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      1.733353  2 C  px                 3      1.541822  1 C  s          
-    18     -1.510436  2 C  s                  7      1.346274  1 C  px         
-     8     -1.214441  1 C  py                23     -0.917194  2 C  py         
-    72     -0.779817  5 Cl s                 53      0.724466  4 Cl s          
-    34      0.419268  3 Cl s                 61     -0.381154  4 Cl py         
+    22      1.737059  2 C  px                 3      1.543292  1 C  s          
+    18     -1.510046  2 C  s                  7      1.346529  1 C  px         
+     8     -1.212425  1 C  py                23     -0.915110  2 C  py         
+    72     -0.781835  5 Cl s                 53      0.722527  4 Cl s          
+    34      0.420311  3 Cl s                 61     -0.379336  4 Cl py         
 
- Vector   38  Occ=0.000000D+00  E= 1.546413D-01
-              MO Center=  1.2D-01, -1.1D+00,  2.6D-05, r^2= 5.7D+00
+ Vector   38  Occ=0.000000D+00  E= 1.546443D-01
+              MO Center=  1.1D-01, -1.1D+00,  2.7D-05, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.385992  2 C  py                22      1.105738  2 C  px         
-    72     -0.854202  5 Cl s                 20     -0.564849  2 C  py         
-    41      0.477306  3 Cl px                61      0.366532  4 Cl py         
-    19     -0.353599  2 C  px                89      0.343804  6 H  s          
-    34      0.329557  3 Cl s                 79      0.298457  5 Cl px         
+    23      1.387484  2 C  py                22      1.096969  2 C  px         
+    72     -0.849956  5 Cl s                 20     -0.561800  2 C  py         
+    41      0.478109  3 Cl px                61      0.371791  4 Cl py         
+    89      0.355641  6 H  s                 19     -0.353488  2 C  px         
+    34      0.331505  3 Cl s                 79      0.298804  5 Cl px         
 
- Vector   39  Occ=0.000000D+00  E= 1.785749D-01
-              MO Center= -3.1D-01,  2.6D-01, -1.0D-04, r^2= 6.2D+00
+ Vector   39  Occ=0.000000D+00  E= 1.786718D-01
+              MO Center= -3.0D-01,  2.5D-01, -9.8D-05, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     8      3.284071  1 C  py                53     -1.529635  4 Cl s          
-    23     -1.390134  2 C  py                18      0.948852  2 C  s          
-    34      0.788582  3 Cl s                 22     -0.758937  2 C  px         
-    72      0.540686  5 Cl s                 61      0.531543  4 Cl py         
-     5     -0.505042  1 C  py                41      0.370632  3 Cl px         
+     8      3.289406  1 C  py                53     -1.529889  4 Cl s          
+    23     -1.412207  2 C  py                18      0.953206  2 C  s          
+    34      0.784354  3 Cl s                 22     -0.769668  2 C  px         
+    72      0.550351  5 Cl s                 61      0.528382  4 Cl py         
+     5     -0.504663  1 C  py                42     -0.371863  3 Cl py         
 
- Vector   40  Occ=0.000000D+00  E= 1.862873D-01
-              MO Center=  1.8D-01, -6.4D-01,  2.7D-06, r^2= 4.5D+00
+ Vector   40  Occ=0.000000D+00  E= 1.862469D-01
+              MO Center=  1.8D-01, -6.4D-01,  5.3D-06, r^2= 4.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.780011  2 C  pz                21     -0.592402  2 C  pz         
-     9      0.557116  1 C  pz                 6     -0.403718  1 C  pz         
-    40      0.215992  3 Cl pz                59      0.194622  4 Cl pz         
-    78      0.180513  5 Cl pz                81     -0.067361  5 Cl pz         
-    37     -0.065673  3 Cl pz                56     -0.059383  4 Cl pz         
+    24      0.781795  2 C  pz                21     -0.593058  2 C  pz         
+     9      0.555121  1 C  pz                 6     -0.403044  1 C  pz         
+    40      0.216539  3 Cl pz                59      0.194036  4 Cl pz         
+    78      0.180138  5 Cl pz                81     -0.068038  5 Cl pz         
+    37     -0.065820  3 Cl pz                56     -0.059218  4 Cl pz         
 
- Vector   41  Occ=0.000000D+00  E= 2.141301D-01
-              MO Center= -4.0D-01, -4.6D-01, -7.1D-05, r^2= 6.8D+00
+ Vector   41  Occ=0.000000D+00  E= 2.141035D-01
+              MO Center= -4.1D-01, -4.7D-01, -7.5D-05, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     7      2.983017  1 C  px                22     -2.084816  2 C  px         
-    34      1.354928  3 Cl s                 18     -0.929099  2 C  s          
-     3     -0.902148  1 C  s                 72      0.768420  5 Cl s          
-     8      0.680563  1 C  py                60     -0.604976  4 Cl px         
-    42      0.499342  3 Cl py                41      0.453712  3 Cl px         
+     7      2.989268  1 C  px                22     -2.088439  2 C  px         
+    34      1.359906  3 Cl s                 18     -0.921112  2 C  s          
+     3     -0.899559  1 C  s                 72      0.771252  5 Cl s          
+     8      0.694376  1 C  py                60     -0.604456  4 Cl px         
+    42      0.500179  3 Cl py                23     -0.466036  2 C  py         
 
- Vector   42  Occ=0.000000D+00  E= 2.273942D-01
+ Vector   42  Occ=0.000000D+00  E= 2.275533D-01
               MO Center=  4.1D-01, -5.2D-01,  5.4D-05, r^2= 7.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      3.499471  2 C  py                89      2.903093  6 H  s          
-     8     -1.915069  1 C  py                18     -1.285886  2 C  s          
-     7     -1.098038  1 C  px                22      0.984805  2 C  px         
-    53      0.932780  4 Cl s                 34     -0.671678  3 Cl s          
-    72     -0.632249  5 Cl s                 61     -0.572382  4 Cl py         
+    23      3.489940  2 C  py                89      2.900528  6 H  s          
+     8     -1.905780  1 C  py                18     -1.289093  2 C  s          
+     7     -1.084977  1 C  px                22      0.973081  2 C  px         
+    53      0.928977  4 Cl s                 34     -0.664506  3 Cl s          
+    72     -0.625457  5 Cl s                 61     -0.571563  4 Cl py         
 
- Vector   43  Occ=0.000000D+00  E= 2.595749D-01
-              MO Center= -3.2D-02, -4.6D-01, -5.5D-06, r^2= 5.5D+00
+ Vector   43  Occ=0.000000D+00  E= 2.597470D-01
+              MO Center= -3.3D-02, -4.6D-01, -7.1D-06, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.869904  1 C  pz                24     -1.697720  2 C  pz         
-     6     -0.590197  1 C  pz                21      0.520442  2 C  pz         
-    59      0.288864  4 Cl pz                81      0.208092  5 Cl pz         
-    43     -0.194821  3 Cl pz                40      0.164219  3 Cl pz         
-    78     -0.103101  5 Cl pz                56     -0.084093  4 Cl pz         
+     9      1.869824  1 C  pz                24     -1.696702  2 C  pz         
+     6     -0.590375  1 C  pz                21      0.519820  2 C  pz         
+    59      0.289250  4 Cl pz                81      0.207806  5 Cl pz         
+    43     -0.194303  3 Cl pz                40      0.164729  3 Cl pz         
+    78     -0.103114  5 Cl pz                56     -0.084201  4 Cl pz         
 
- Vector   44  Occ=0.000000D+00  E= 2.882925D-01
-              MO Center=  3.9D-01, -2.7D-01,  8.2D-05, r^2= 9.3D+00
+ Vector   44  Occ=0.000000D+00  E= 2.884006D-01
+              MO Center=  3.9D-01, -2.7D-01,  8.1D-05, r^2= 9.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.229056  2 C  s                  3     -1.026803  1 C  s          
-    41      0.990838  3 Cl px                79      0.988956  5 Cl px         
-    76      0.611440  5 Cl px                38      0.598360  3 Cl px         
-    80      0.458969  5 Cl py                 7     -0.446712  1 C  px         
-    60      0.419607  4 Cl px                72     -0.309501  5 Cl s          
+    18      1.231068  2 C  s                  3     -1.025151  1 C  s          
+    41      0.992306  3 Cl px                79      0.987332  5 Cl px         
+    76      0.610081  5 Cl px                38      0.599121  3 Cl px         
+    80      0.459063  5 Cl py                 7     -0.449218  1 C  px         
+    60      0.421124  4 Cl px                72     -0.309136  5 Cl s          
 
- Vector   45  Occ=0.000000D+00  E= 3.003647D-01
-              MO Center= -3.1D-01,  8.0D-01, -7.2D-05, r^2= 7.3D+00
+ Vector   45  Occ=0.000000D+00  E= 3.005217D-01
+              MO Center= -3.1D-01,  8.0D-01, -7.1D-05, r^2= 7.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      1.077236  1 C  s                 61      1.071126  4 Cl py         
-    58      0.700028  4 Cl py                41     -0.641717  3 Cl px         
-    89      0.533572  6 H  s                 18     -0.448644  2 C  s          
-    79      0.424909  5 Cl px                23      0.422454  2 C  py         
-    39     -0.385447  3 Cl py                80      0.371767  5 Cl py         
+     3      1.076500  1 C  s                 61      1.069690  4 Cl py         
+    58      0.698947  4 Cl py                41     -0.639810  3 Cl px         
+    89      0.530857  6 H  s                 18     -0.445286  2 C  s          
+    79      0.424566  5 Cl px                23      0.418370  2 C  py         
+    39     -0.386565  3 Cl py                80      0.374409  5 Cl py         
 
- Vector   46  Occ=0.000000D+00  E= 3.276839D-01
-              MO Center=  7.0D-01,  4.5D-01,  9.0D-05, r^2= 6.9D+00
+ Vector   46  Occ=0.000000D+00  E= 3.276714D-01
+              MO Center=  7.0D-01,  4.5D-01,  9.1D-05, r^2= 6.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.035192  2 C  py                60     -0.945507  4 Cl px         
-    89      0.889311  6 H  s                 79      0.820277  5 Cl px         
-    57     -0.668522  4 Cl px                80     -0.608840  5 Cl py         
-     7      0.583473  1 C  px                18     -0.520315  2 C  s          
-    76      0.521412  5 Cl px                42      0.433164  3 Cl py         
+    23      1.036260  2 C  py                60     -0.942411  4 Cl px         
+    89      0.891899  6 H  s                 79      0.822509  5 Cl px         
+    57     -0.666604  4 Cl px                80     -0.607991  5 Cl py         
+     7      0.581774  1 C  px                76      0.522870  5 Cl px         
+    18     -0.520146  2 C  s                 42      0.435260  3 Cl py         
 
- Vector   47  Occ=0.000000D+00  E= 3.368434D-01
-              MO Center=  3.0D-01, -4.4D-03,  6.2D-05, r^2= 7.8D+00
+ Vector   47  Occ=0.000000D+00  E= 3.367192D-01
+              MO Center=  3.0D-01, -7.2D-03,  6.1D-05, r^2= 7.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    81      0.911834  5 Cl pz                78      0.713957  5 Cl pz         
-    43     -0.702651  3 Cl pz                62      0.647346  4 Cl pz         
-    40     -0.603234  3 Cl pz                59      0.542659  4 Cl pz         
-    24     -0.371168  2 C  pz                75     -0.193022  5 Cl pz         
-    37      0.163449  3 Cl pz                56     -0.146438  4 Cl pz         
+    81      0.911270  5 Cl pz                78      0.713619  5 Cl pz         
+    43     -0.705743  3 Cl pz                62      0.644947  4 Cl pz         
+    40     -0.604956  3 Cl pz                59      0.541571  4 Cl pz         
+    24     -0.371804  2 C  pz                75     -0.192939  5 Cl pz         
+    37      0.163899  3 Cl pz                56     -0.146162  4 Cl pz         
 
- Vector   48  Occ=0.000000D+00  E= 3.444083D-01
-              MO Center= -5.3D-01, -4.0D-01, -5.8D-05, r^2= 5.0D+00
+ Vector   48  Occ=0.000000D+00  E= 3.443486D-01
+              MO Center= -5.3D-01, -4.0D-01, -6.0D-05, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.970664  1 C  s                 42      0.851803  3 Cl py         
-     8     -0.765902  1 C  py                53      0.727533  4 Cl s          
-    23     -0.504354  2 C  py                17     -0.495166  2 C  s          
-    39      0.469829  3 Cl py                89     -0.469813  6 H  s          
-    80      0.424196  5 Cl py                52     -0.337810  4 Cl s          
+     3      0.970053  1 C  s                 42      0.853982  3 Cl py         
+     8     -0.766339  1 C  py                53      0.727361  4 Cl s          
+    23     -0.504839  2 C  py                17     -0.494267  2 C  s          
+    39      0.471746  3 Cl py                89     -0.469923  6 H  s          
+    80      0.425429  5 Cl py                52     -0.337519  4 Cl s          
 
- Vector   49  Occ=0.000000D+00  E= 3.588108D-01
-              MO Center=  7.4D-01, -2.0D-01,  1.2D-04, r^2= 4.7D+00
+ Vector   49  Occ=0.000000D+00  E= 3.587946D-01
+              MO Center=  7.4D-01, -2.0D-01,  1.2D-04, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    80      0.678224  5 Cl py                 3     -0.587328  1 C  s          
-    61     -0.586432  4 Cl py                 2      0.568245  1 C  s          
-    77      0.459515  5 Cl py                23     -0.384621  2 C  py         
-    58     -0.371137  4 Cl py                19      0.358714  2 C  px         
-     4      0.355772  1 C  px                18     -0.332684  2 C  s          
+    80      0.678363  5 Cl py                 3     -0.592871  1 C  s          
+    61     -0.587704  4 Cl py                 2      0.569301  1 C  s          
+    77      0.460360  5 Cl py                23     -0.379461  2 C  py         
+    58     -0.371419  4 Cl py                19      0.357743  2 C  px         
+     4      0.354233  1 C  px                18     -0.335812  2 C  s          
 
- Vector   50  Occ=0.000000D+00  E= 3.749810D-01
-              MO Center= -1.3D+00, -1.3D-01, -2.0D-04, r^2= 6.4D+00
+ Vector   50  Occ=0.000000D+00  E= 3.748466D-01
+              MO Center= -1.3D+00, -1.4D-01, -2.0D-04, r^2= 6.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.404082  1 C  pz                43     -1.351059  3 Cl pz         
-    62     -0.949319  4 Cl pz                40     -0.834282  3 Cl pz         
-    59     -0.508344  4 Cl pz                24     -0.340457  2 C  pz         
-    81     -0.322033  5 Cl pz                 6     -0.271665  1 C  pz         
-    78     -0.266958  5 Cl pz                37      0.219661  3 Cl pz         
+     9      1.401097  1 C  pz                43     -1.350148  3 Cl pz         
+    62     -0.946431  4 Cl pz                40     -0.833790  3 Cl pz         
+    59     -0.506571  4 Cl pz                24     -0.336231  2 C  pz         
+    81     -0.328624  5 Cl pz                 6     -0.271503  1 C  pz         
+    78     -0.271627  5 Cl pz                37      0.219525  3 Cl pz         
 
- Vector   51  Occ=0.000000D+00  E= 3.788042D-01
+ Vector   51  Occ=0.000000D+00  E= 3.786262D-01
               MO Center= -1.0D+00, -5.5D-01, -1.7D-04, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    42     -1.121069  3 Cl py                 8      1.019408  1 C  py         
-    18      0.838711  2 C  s                 23     -0.793421  2 C  py         
-    39     -0.783950  3 Cl py                89     -0.762555  6 H  s          
-     3      0.679875  1 C  s                 60     -0.505764  4 Cl px         
-    34      0.498150  3 Cl s                 20     -0.337668  2 C  py         
+    42      1.117713  3 Cl py                 8     -1.015129  1 C  py         
+    18     -0.832240  2 C  s                 23      0.787527  2 C  py         
+    39      0.781913  3 Cl py                89      0.758544  6 H  s          
+     3     -0.678693  1 C  s                 60      0.507336  4 Cl px         
+    34     -0.497640  3 Cl s                 20      0.339971  2 C  py         
 
- Vector   52  Occ=0.000000D+00  E= 3.897242D-01
-              MO Center=  9.4D-01,  5.9D-01,  1.3D-04, r^2= 6.8D+00
+ Vector   52  Occ=0.000000D+00  E= 3.897141D-01
+              MO Center=  9.4D-01,  5.9D-01,  1.2D-04, r^2= 6.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    81     -1.129493  5 Cl pz                62      1.085638  4 Cl pz         
-    24      0.923552  2 C  pz                 9     -0.878498  1 C  pz         
-    78     -0.751366  5 Cl pz                59      0.715826  4 Cl pz         
-    40     -0.238862  3 Cl pz                75      0.198172  5 Cl pz         
-    67      0.189481  4 Cl dyz               56     -0.188184  4 Cl pz         
+    81     -1.128060  5 Cl pz                62      1.089595  4 Cl pz         
+    24      0.925201  2 C  pz                 9     -0.884447  1 C  pz         
+    78     -0.750137  5 Cl pz                59      0.717948  4 Cl pz         
+    40     -0.235620  3 Cl pz                75      0.197845  5 Cl pz         
+    67      0.190147  4 Cl dyz               56     -0.188739  4 Cl pz         
 
- Vector   53  Occ=0.000000D+00  E= 4.089654D-01
-              MO Center=  6.0D-01,  2.0D-01,  8.2D-05, r^2= 6.2D+00
+ Vector   53  Occ=0.000000D+00  E= 4.089866D-01
+              MO Center=  5.9D-01,  2.0D-01,  8.1D-05, r^2= 6.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      1.128041  2 C  py                80     -1.044458  5 Cl py         
-     7     -0.943447  1 C  px                60      0.930000  4 Cl px         
-    89      0.869181  6 H  s                 18     -0.859677  2 C  s          
-    77     -0.686933  5 Cl py                57      0.606071  4 Cl px         
-    34     -0.528015  3 Cl s                 19      0.405938  2 C  px         
+    23      1.127765  2 C  py                80     -1.044017  5 Cl py         
+     7     -0.942978  1 C  px                60      0.931277  4 Cl px         
+    89      0.869459  6 H  s                 18     -0.861710  2 C  s          
+    77     -0.686229  5 Cl py                57      0.607026  4 Cl px         
+    34     -0.528469  3 Cl s                 19      0.406025  2 C  px         
 
- Vector   54  Occ=0.000000D+00  E= 4.604594D-01
-              MO Center=  1.2D-02, -2.1D-01, -1.0D-05, r^2= 7.1D+00
+ Vector   54  Occ=0.000000D+00  E= 4.605011D-01
+              MO Center=  1.4D-02, -2.0D-01, -1.0D-05, r^2= 7.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      2.851785  2 C  py                89      2.324399  6 H  s          
-     8     -2.092879  1 C  py                18     -1.822773  2 C  s          
-    22      1.810205  2 C  px                 7     -1.576912  1 C  px         
-    72     -0.958506  5 Cl s                 34     -0.870093  3 Cl s          
-    41      0.641228  3 Cl px                38      0.613491  3 Cl px         
+    23      2.852736  2 C  py                89      2.325958  6 H  s          
+     8     -2.094126  1 C  py                18     -1.824966  2 C  s          
+    22      1.809932  2 C  px                 7     -1.575861  1 C  px         
+    72     -0.958910  5 Cl s                 34     -0.869705  3 Cl s          
+    41      0.640852  3 Cl px                38      0.613122  3 Cl px         
 
- Vector   55  Occ=0.000000D+00  E= 6.512322D-01
+ Vector   55  Occ=0.000000D+00  E= 6.512229D-01
               MO Center= -6.8D-01,  2.6D-01, -1.2D-04, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    67      0.983450  4 Cl dyz               46      0.887370  3 Cl dxz        
-    14     -0.569547  1 C  dyz               84      0.437214  5 Cl dxz        
-    12     -0.340606  1 C  dxz               48      0.250662  3 Cl dyz        
-    27     -0.227299  2 C  dxz               29     -0.160020  2 C  dyz        
-    59     -0.121596  4 Cl pz                86      0.118168  5 Cl dyz        
+    67      0.982911  4 Cl dyz               46      0.888210  3 Cl dxz        
+    14     -0.569459  1 C  dyz               84      0.436769  5 Cl dxz        
+    12     -0.340869  1 C  dxz               48      0.250908  3 Cl dyz        
+    27     -0.227045  2 C  dxz               29     -0.160035  2 C  dyz        
+    59     -0.121486  4 Cl pz                86      0.117859  5 Cl dyz        
 
- Vector   56  Occ=0.000000D+00  E= 7.065437D-01
+ Vector   56  Occ=0.000000D+00  E= 7.065300D-01
               MO Center=  1.0D+00, -4.7D-01,  1.7D-04, r^2= 4.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    84      1.178554  5 Cl dxz               46     -0.574598  3 Cl dxz        
-    27     -0.508046  2 C  dxz               86      0.467246  5 Cl dyz        
-    48     -0.438213  3 Cl dyz               12      0.327068  1 C  dxz        
-    65      0.247432  4 Cl dxz               81     -0.188565  5 Cl pz         
-    78     -0.178224  5 Cl pz                43     -0.168287  3 Cl pz         
+    84      1.178530  5 Cl dxz               46     -0.574311  3 Cl dxz        
+    27     -0.508149  2 C  dxz               86      0.467305  5 Cl dyz        
+    48     -0.438759  3 Cl dyz               12      0.326990  1 C  dxz        
+    65      0.247095  4 Cl dxz               81     -0.188406  5 Cl pz         
+    78     -0.178164  5 Cl pz                43     -0.168411  3 Cl pz         
 
- Vector   57  Occ=0.000000D+00  E= 7.141661D-01
+ Vector   57  Occ=0.000000D+00  E= 7.140843D-01
               MO Center= -4.2D-01, -3.6D-01, -6.1D-05, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      3.628737  1 C  s                 72     -1.839026  5 Cl s          
-    34     -1.405402  3 Cl s                 22      1.373046  2 C  px         
-    53     -1.311339  4 Cl s                  2     -1.056092  1 C  s          
-    71      0.736419  5 Cl s                  7     -0.670247  1 C  px         
-    45      0.592329  3 Cl dxy               61      0.572943  4 Cl py         
+     3      3.627039  1 C  s                 72     -1.839298  5 Cl s          
+    34     -1.405147  3 Cl s                 22      1.373082  2 C  px         
+    53     -1.309105  4 Cl s                  2     -1.055658  1 C  s          
+    71      0.736528  5 Cl s                  7     -0.670482  1 C  px         
+    45      0.592989  3 Cl dxy               61      0.572443  4 Cl py         
 
- Vector   58  Occ=0.000000D+00  E= 7.423099D-01
-              MO Center= -1.0D-02, -3.0D-01, -2.1D-07, r^2= 5.8D+00
+ Vector   58  Occ=0.000000D+00  E= 7.422544D-01
+              MO Center= -1.0D-02, -3.0D-01, -1.6D-07, r^2= 5.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      2.471332  3 Cl s                  7      1.427612  1 C  px         
-    72     -1.397039  5 Cl s                 18     -0.976678  2 C  s          
-    33     -0.965575  3 Cl s                 22      0.749610  2 C  px         
-    71      0.560290  5 Cl s                 53     -0.548518  4 Cl s          
-    82      0.491351  5 Cl dxx               44     -0.476101  3 Cl dxx        
+    34      2.473467  3 Cl s                  7      1.427702  1 C  px         
+    72     -1.403249  5 Cl s                 18     -0.967328  2 C  s          
+    33     -0.966369  3 Cl s                 22      0.752102  2 C  px         
+    71      0.562652  5 Cl s                 53     -0.543657  4 Cl s          
+    82      0.492070  5 Cl dxx               44     -0.476073  3 Cl dxx        
 
- Vector   59  Occ=0.000000D+00  E= 7.504789D-01
-              MO Center=  5.7D-01,  4.2D-01,  6.2D-05, r^2= 4.7D+00
+ Vector   59  Occ=0.000000D+00  E= 7.506070D-01
+              MO Center=  5.7D-01,  4.3D-01,  6.1D-05, r^2= 4.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      2.465196  2 C  s                 53      2.177184  4 Cl s          
-    72     -1.963697  5 Cl s                  3     -1.584133  1 C  s          
-     8     -1.163125  1 C  py                89     -1.090229  6 H  s          
-    22      0.979561  2 C  px                52     -0.768000  4 Cl s          
-    71      0.736945  5 Cl s                 17     -0.621573  2 C  s          
+    18      2.459803  2 C  s                 53      2.179206  4 Cl s          
+    72     -1.957884  5 Cl s                  3     -1.587359  1 C  s          
+     8     -1.165473  1 C  py                89     -1.084417  6 H  s          
+    22      0.976122  2 C  px                52     -0.768735  4 Cl s          
+    71      0.734762  5 Cl s                 17     -0.620026  2 C  s          
 
- Vector   60  Occ=0.000000D+00  E= 7.616241D-01
-              MO Center=  3.8D-01,  1.3D-01,  5.5D-05, r^2= 4.4D+00
+ Vector   60  Occ=0.000000D+00  E= 7.616351D-01
+              MO Center=  3.8D-01,  1.2D-01,  5.5D-05, r^2= 4.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    84      0.743088  5 Cl dxz               67     -0.695008  4 Cl dyz        
-    65     -0.679089  4 Cl dxz               48      0.672419  3 Cl dyz        
-    86     -0.655341  5 Cl dyz                9     -0.363733  1 C  pz         
-    29     -0.359537  2 C  dyz               12     -0.305531  1 C  dxz        
-    14      0.235381  1 C  dyz               62      0.228212  4 Cl pz         
+    84      0.743697  5 Cl dxz               67     -0.694352  4 Cl dyz        
+    48      0.676208  3 Cl dyz               65     -0.675654  4 Cl dxz        
+    86     -0.656196  5 Cl dyz                9     -0.363537  1 C  pz         
+    29     -0.359415  2 C  dyz               12     -0.305050  1 C  dxz        
+    14      0.235455  1 C  dyz               62      0.227880  4 Cl pz         
 
- Vector   61  Occ=0.000000D+00  E= 7.833613D-01
-              MO Center= -5.6D-01,  9.0D-01, -1.2D-04, r^2= 3.0D+00
+ Vector   61  Occ=0.000000D+00  E= 7.833650D-01
+              MO Center= -5.9D-01,  8.9D-01, -1.2D-04, r^2= 3.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    65      1.435892  4 Cl dxz               48      0.831234  3 Cl dyz        
-    86     -0.450920  5 Cl dyz               84      0.140802  5 Cl dxz        
-    46     -0.123150  3 Cl dxz               43      0.063659  3 Cl pz         
-    29     -0.052081  2 C  dyz               40      0.047987  3 Cl pz         
-    24     -0.035944  2 C  pz                27      0.030899  2 C  dxz        
+    65      1.430445  4 Cl dxz               48      0.847565  3 Cl dyz        
+    86     -0.436121  5 Cl dyz               46     -0.135869  3 Cl dxz        
+    84      0.135668  5 Cl dxz               43      0.062700  3 Cl pz         
+    29     -0.049686  2 C  dyz               40      0.047405  3 Cl pz         
+    24     -0.034076  2 C  pz                27      0.029591  2 C  dxz        
 
- Vector   62  Occ=0.000000D+00  E= 7.865505D-01
-              MO Center=  2.9D-01, -1.8D-02,  4.1D-05, r^2= 5.2D+00
+ Vector   62  Occ=0.000000D+00  E= 7.865079D-01
+              MO Center=  2.9D-01, -2.5D-02,  4.0D-05, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.199875  2 C  s                 72     -0.949608  5 Cl s          
-    45     -0.582857  3 Cl dxy               34      0.519805  3 Cl s          
-    85     -0.498408  5 Cl dyy               87      0.498703  5 Cl dzz        
-     8      0.451106  1 C  py                63     -0.415846  4 Cl dxx        
-    22      0.404654  2 C  px                 3     -0.399970  1 C  s          
+    18      1.212396  2 C  s                 72     -0.952086  5 Cl s          
+    45     -0.581738  3 Cl dxy               34      0.506282  3 Cl s          
+    85     -0.497379  5 Cl dyy               87      0.498983  5 Cl dzz        
+     8      0.456809  1 C  py                63     -0.412309  4 Cl dxx        
+    22      0.403023  2 C  px                17     -0.400208  2 C  s          
 
- Vector   63  Occ=0.000000D+00  E= 7.889754D-01
-              MO Center= -6.5D-01, -4.6D-01, -8.4D-05, r^2= 4.9D+00
+ Vector   63  Occ=0.000000D+00  E= 7.888484D-01
+              MO Center= -6.2D-01, -4.5D-01, -7.9D-05, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    48      1.174727  3 Cl dyz               86      0.891753  5 Cl dyz        
-    46     -0.700445  3 Cl dxz               65     -0.432173  4 Cl dxz        
-    67      0.273808  4 Cl dyz               84     -0.216833  5 Cl dxz        
-    24      0.173855  2 C  pz                27     -0.084429  2 C  dxz        
-     9     -0.075223  1 C  pz                81     -0.073548  5 Cl pz         
+    48      1.160670  3 Cl dyz               86      0.898482  5 Cl dyz        
+    46     -0.699335  3 Cl dxz               65     -0.454341  4 Cl dxz        
+    67      0.275762  4 Cl dyz               84     -0.219653  5 Cl dxz        
+    24      0.173932  2 C  pz                27     -0.084919  2 C  dxz        
+     9     -0.074414  1 C  pz                81     -0.073183  5 Cl pz         
 
- Vector   64  Occ=0.000000D+00  E= 7.928934D-01
-              MO Center= -8.9D-01,  1.2D-01, -1.5D-04, r^2= 4.1D+00
+ Vector   64  Occ=0.000000D+00  E= 7.928539D-01
+              MO Center= -8.8D-01,  1.3D-01, -1.5D-04, r^2= 4.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      2.001685  2 C  s                 53     -1.567178  4 Cl s          
-     7     -1.102870  1 C  px                34     -1.057338  3 Cl s          
-     8      0.909712  1 C  py                17     -0.696291  2 C  s          
-    23      0.590800  2 C  py                52      0.593652  4 Cl s          
-    47      0.542069  3 Cl dyy               49     -0.521004  3 Cl dzz        
+    18      1.989013  2 C  s                 53     -1.561658  4 Cl s          
+     7     -1.103892  1 C  px                34     -1.062914  3 Cl s          
+     8      0.901705  1 C  py                17     -0.692777  2 C  s          
+    23      0.592039  2 C  py                52      0.592142  4 Cl s          
+    47      0.540237  3 Cl dyy               49     -0.518784  3 Cl dzz        
 
- Vector   65  Occ=0.000000D+00  E= 8.054930D-01
-              MO Center=  6.6D-01, -2.9D-01,  1.1D-04, r^2= 5.5D+00
+ Vector   65  Occ=0.000000D+00  E= 8.055921D-01
+              MO Center=  6.5D-01, -2.9D-01,  1.1D-04, r^2= 5.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    89      1.862744  6 H  s                 18     -1.493616  2 C  s          
-    23      1.340563  2 C  py                 3     -1.114987  1 C  s          
-    83      0.867650  5 Cl dxy               22     -0.781890  2 C  px         
-    64     -0.698076  4 Cl dxy               72      0.693599  5 Cl s          
-    80     -0.671002  5 Cl py                45      0.434661  3 Cl dxy        
+    89      1.857755  6 H  s                 18     -1.493078  2 C  s          
+    23      1.335698  2 C  py                 3     -1.115595  1 C  s          
+    83      0.865275  5 Cl dxy               22     -0.785419  2 C  px         
+    64     -0.700787  4 Cl dxy               72      0.699144  5 Cl s          
+    80     -0.670677  5 Cl py                45      0.436478  3 Cl dxy        
 
- Vector   66  Occ=0.000000D+00  E= 8.101103D-01
-              MO Center=  4.2D-01,  6.9D-02,  7.7D-05, r^2= 4.9D+00
+ Vector   66  Occ=0.000000D+00  E= 8.101085D-01
+              MO Center=  4.2D-01,  7.0D-02,  7.7D-05, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    86      1.112277  5 Cl dyz               67     -0.806447  4 Cl dyz        
-    46      0.789617  3 Cl dxz                9     -0.605613  1 C  pz         
-    65      0.423876  4 Cl dxz               62      0.305984  4 Cl pz         
-    43      0.275561  3 Cl pz                24      0.272996  2 C  pz         
-    12     -0.265805  1 C  dxz               14      0.174003  1 C  dyz        
+    86      1.112272  5 Cl dyz               67     -0.807021  4 Cl dyz        
+    46      0.788493  3 Cl dxz                9     -0.606182  1 C  pz         
+    65      0.424772  4 Cl dxz               62      0.306120  4 Cl pz         
+    43      0.275673  3 Cl pz                24      0.273567  2 C  pz         
+    12     -0.265733  1 C  dxz               14      0.174464  1 C  dyz        
 
- Vector   67  Occ=0.000000D+00  E= 8.326152D-01
-              MO Center=  9.0D-01, -7.8D-02,  1.4D-04, r^2= 4.6D+00
+ Vector   67  Occ=0.000000D+00  E= 8.327122D-01
+              MO Center=  9.1D-01, -8.1D-02,  1.4D-04, r^2= 4.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      2.564121  2 C  s                  3     -1.984351  1 C  s          
-    72     -1.347397  5 Cl s                 23      0.952159  2 C  py         
-     7     -0.930041  1 C  px                53      0.926066  4 Cl s          
-     8     -0.784354  1 C  py                85      0.646480  5 Cl dyy        
-    22      0.603806  2 C  px                17     -0.594277  2 C  s          
+    18      2.555700  2 C  s                  3     -1.984548  1 C  s          
+    72     -1.356855  5 Cl s                 23      0.962078  2 C  py         
+    53      0.934141  4 Cl s                  7     -0.926629  1 C  px         
+     8     -0.792753  1 C  py                85      0.647799  5 Cl dyy        
+    22      0.609991  2 C  px                17     -0.593666  2 C  s          
 
- Vector   68  Occ=0.000000D+00  E= 8.396984D-01
-              MO Center=  3.5D-03, -1.4D-01, -9.9D-07, r^2= 5.4D+00
+ Vector   68  Occ=0.000000D+00  E= 8.397193D-01
+              MO Center= -3.2D-03, -1.4D-01, -1.8D-06, r^2= 5.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    89      1.731420  6 H  s                 23      1.632017  2 C  py         
-     3     -0.873886  1 C  s                 83      0.847461  5 Cl dxy        
-    72     -0.727137  5 Cl s                 64      0.716234  4 Cl dxy        
-    45     -0.597175  3 Cl dxy               18     -0.592898  2 C  s          
-    80     -0.415253  5 Cl py                47     -0.391714  3 Cl dyy        
+    89      1.732692  6 H  s                 23      1.624478  2 C  py         
+     3     -0.871320  1 C  s                 83      0.848144  5 Cl dxy        
+    72     -0.716221  5 Cl s                 64      0.710645  4 Cl dxy        
+    45     -0.596610  3 Cl dxy               18     -0.585930  2 C  s          
+    80     -0.415772  5 Cl py                47     -0.395127  3 Cl dyy        
 
- Vector   69  Occ=0.000000D+00  E= 8.486723D-01
-              MO Center= -8.1D-01,  2.0D-01, -1.5D-04, r^2= 4.3D+00
+ Vector   69  Occ=0.000000D+00  E= 8.486922D-01
+              MO Center= -8.1D-01,  2.1D-01, -1.5D-04, r^2= 4.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      3.089232  2 C  s                  7     -1.871712  1 C  px         
-     8      1.454157  1 C  py                 3     -0.961697  1 C  s          
-    53     -0.736169  4 Cl s                 34     -0.707667  3 Cl s          
-    64     -0.693676  4 Cl dxy               60      0.594958  4 Cl px         
-    89     -0.539910  6 H  s                 44      0.524923  3 Cl dxx        
+    18      3.097879  2 C  s                  7     -1.876206  1 C  px         
+     8      1.452211  1 C  py                 3     -0.958083  1 C  s          
+    53     -0.736030  4 Cl s                 34     -0.708983  3 Cl s          
+    64     -0.699988  4 Cl dxy               60      0.598398  4 Cl px         
+    89     -0.551723  6 H  s                 44      0.523735  3 Cl dxx        
 
- Vector   70  Occ=0.000000D+00  E= 8.987413D-01
+ Vector   70  Occ=0.000000D+00  E= 8.987326D-01
               MO Center= -1.4D-01, -4.6D-01, -2.9D-05, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      5.274666  2 C  s                  3     -4.475347  1 C  s          
-     8      2.865831  1 C  py                22     -2.118053  2 C  px         
-    53     -1.642588  4 Cl s                 34      1.335928  3 Cl s          
-    89     -1.124876  6 H  s                 17     -1.100237  2 C  s          
-     2      1.085984  1 C  s                 23     -0.818767  2 C  py         
+    18      5.280103  2 C  s                  3     -4.477694  1 C  s          
+     8      2.865769  1 C  py                22     -2.117064  2 C  px         
+    53     -1.641993  4 Cl s                 34      1.334317  3 Cl s          
+    89     -1.125851  6 H  s                 17     -1.101615  2 C  s          
+     2      1.086260  1 C  s                 23     -0.818155  2 C  py         
 
- Vector   71  Occ=0.000000D+00  E= 9.423959D-01
+ Vector   71  Occ=0.000000D+00  E= 9.424005D-01
               MO Center=  1.8D-01, -1.3D-01,  2.3D-05, r^2= 4.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      1.850772  4 Cl s                  3     -1.526355  1 C  s          
-     8     -1.508315  1 C  py                23      1.123906  2 C  py         
-    45      0.872141  3 Cl dxy               89      0.818522  6 H  s          
-    52     -0.602251  4 Cl s                 18     -0.596596  2 C  s          
-    64      0.554776  4 Cl dxy               72      0.524436  5 Cl s          
+    53      1.851076  4 Cl s                  3     -1.525326  1 C  s          
+     8     -1.508263  1 C  py                23      1.123596  2 C  py         
+    45      0.871337  3 Cl dxy               89      0.818570  6 H  s          
+    52     -0.602579  4 Cl s                 18     -0.599368  2 C  s          
+    64      0.555364  4 Cl dxy               72      0.524889  5 Cl s          
 
- Vector   72  Occ=0.000000D+00  E= 1.013127D+00
-              MO Center=  5.8D-02, -6.3D-01,  6.7D-06, r^2= 5.2D+00
+ Vector   72  Occ=0.000000D+00  E= 1.013277D+00
+              MO Center=  5.4D-02, -6.3D-01,  6.0D-06, r^2= 5.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    89      3.106103  6 H  s                 23      2.964869  2 C  py         
-    34     -2.860080  3 Cl s                  7     -2.708976  1 C  px         
-     8     -1.599441  1 C  py                22      1.275282  2 C  px         
-    72     -1.110630  5 Cl s                 33      1.005428  3 Cl s          
-    88     -0.679594  6 H  s                 53      0.531280  4 Cl s          
+    89      3.102870  6 H  s                 23      2.961086  2 C  py         
+    34     -2.868006  3 Cl s                  7     -2.710882  1 C  px         
+     8     -1.599253  1 C  py                22      1.271623  2 C  px         
+    72     -1.101226  5 Cl s                 33      1.008981  3 Cl s          
+    88     -0.678426  6 H  s                 53      0.532574  4 Cl s          
 
- Vector   73  Occ=0.000000D+00  E= 1.048052D+00
-              MO Center= -2.3D-01, -7.0D-01, -3.1D-05, r^2= 5.7D+00
+ Vector   73  Occ=0.000000D+00  E= 1.048073D+00
+              MO Center= -2.2D-01, -7.0D-01, -3.0D-05, r^2= 5.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      2.399740  3 Cl s                 72     -2.358347  5 Cl s          
-    89      1.875949  6 H  s                 23      1.567372  2 C  py         
-    33     -1.037624  3 Cl s                 71      1.021691  5 Cl s          
-    18     -0.993394  2 C  s                  7      0.952646  1 C  px         
-    22      0.917657  2 C  px                 3     -0.893518  1 C  s          
+    34      2.392510  3 Cl s                 72     -2.359096  5 Cl s          
+    89      1.886779  6 H  s                 23      1.576160  2 C  py         
+    33     -1.034775  3 Cl s                 71      1.021505  5 Cl s          
+    18     -0.996342  2 C  s                  7      0.946013  1 C  px         
+    22      0.919670  2 C  px                 3     -0.894378  1 C  s          
 
- Vector   74  Occ=0.000000D+00  E= 1.057715D+00
-              MO Center=  3.9D-02, -8.1D-01,  4.1D-05, r^2= 2.8D+00
+ Vector   74  Occ=0.000000D+00  E= 1.057800D+00
+              MO Center=  3.9D-02, -8.1D-01,  4.0D-05, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.947548  2 C  dyz                9     -0.631817  1 C  pz         
-    46      0.607992  3 Cl dxz               24      0.570805  2 C  pz         
-    12      0.536381  1 C  dxz               67     -0.411730  4 Cl dyz        
-    48      0.400260  3 Cl dyz               92     -0.370838  6 H  pz         
-    84      0.342359  5 Cl dxz               43      0.284406  3 Cl pz         
+    29      0.947820  2 C  dyz                9     -0.631628  1 C  pz         
+    46      0.607925  3 Cl dxz               24      0.570570  2 C  pz         
+    12      0.536867  1 C  dxz               67     -0.411550  4 Cl dyz        
+    48      0.400128  3 Cl dyz               92     -0.370548  6 H  pz         
+    84      0.342160  5 Cl dxz               43      0.284299  3 Cl pz         
 
- Vector   75  Occ=0.000000D+00  E= 1.086509D+00
-              MO Center=  8.2D-02,  7.2D-01, -2.0D-05, r^2= 5.0D+00
+ Vector   75  Occ=0.000000D+00  E= 1.086571D+00
+              MO Center=  8.4D-02,  7.2D-01, -1.9D-05, r^2= 5.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    53      3.746546  4 Cl s                  8     -2.842789  1 C  py         
-    72     -1.972733  5 Cl s                 34     -1.863171  3 Cl s          
-    22      1.511550  2 C  px                52     -1.438397  4 Cl s          
-    23      1.273242  2 C  py                61     -1.094315  4 Cl py         
-     7     -0.956937  1 C  px                71      0.751982  5 Cl s          
+    53      3.746256  4 Cl s                  8     -2.842436  1 C  py         
+    72     -1.974577  5 Cl s                 34     -1.860332  3 Cl s          
+    22      1.512130  2 C  px                52     -1.438317  4 Cl s          
+    23      1.273731  2 C  py                61     -1.094391  4 Cl py         
+     7     -0.955519  1 C  px                71      0.752769  5 Cl s          
 
- Vector   76  Occ=0.000000D+00  E= 1.206955D+00
+ Vector   76  Occ=0.000000D+00  E= 1.206974D+00
               MO Center=  4.3D-01, -3.1D-01,  5.9D-05, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.975598  2 C  dxz               14      0.963848  1 C  dyz        
-    84      0.740283  5 Cl dxz               67      0.648494  4 Cl dyz        
-    29      0.308658  2 C  dyz               86      0.266366  5 Cl dyz        
-    81     -0.190844  5 Cl pz                21      0.166352  2 C  pz         
-    24      0.166044  2 C  pz                12     -0.163792  1 C  dxz        
+    27      0.975586  2 C  dxz               14      0.963912  1 C  dyz        
+    84      0.740249  5 Cl dxz               67      0.648641  4 Cl dyz        
+    29      0.308810  2 C  dyz               86      0.266323  5 Cl dyz        
+    81     -0.190789  5 Cl pz                21      0.166307  2 C  pz         
+    24      0.165950  2 C  pz                12     -0.163547  1 C  dxz        
 
- Vector   77  Occ=0.000000D+00  E= 1.332658D+00
+ Vector   77  Occ=0.000000D+00  E= 1.332748D+00
               MO Center=  5.6D-01, -1.1D+00,  1.1D-04, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    72      1.513119  5 Cl s                 22     -1.087754  2 C  px         
-    26     -0.833749  2 C  dxy               90      0.626596  6 H  px         
-    89     -0.591582  6 H  s                  7      0.539362  1 C  px         
-    11     -0.540821  1 C  dxy               18     -0.515062  2 C  s          
-    19     -0.443643  2 C  px                23     -0.440186  2 C  py         
+    72      1.512268  5 Cl s                 22     -1.087017  2 C  px         
+    26     -0.834090  2 C  dxy               90      0.626257  6 H  px         
+    89     -0.592023  6 H  s                  7      0.539349  1 C  px         
+    11     -0.541059  1 C  dxy               18     -0.514566  2 C  s          
+    19     -0.443623  2 C  px                23     -0.440397  2 C  py         
 
- Vector   78  Occ=0.000000D+00  E= 1.379989D+00
+ Vector   78  Occ=0.000000D+00  E= 1.380091D+00
               MO Center= -2.4D-01, -5.5D-01, -3.6D-05, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.212417  1 C  dxz               14      0.787778  1 C  dyz        
-    46      0.602142  3 Cl dxz               92      0.503871  6 H  pz         
-    67      0.426575  4 Cl dyz               84     -0.273948  5 Cl dxz        
-    24     -0.261777  2 C  pz                27     -0.255931  2 C  dxz        
-    48      0.220470  3 Cl dyz               21     -0.205203  2 C  pz         
+    12      1.212378  1 C  dxz               14      0.787936  1 C  dyz        
+    46      0.601928  3 Cl dxz               92      0.503608  6 H  pz         
+    67      0.426687  4 Cl dyz               84     -0.274247  5 Cl dxz        
+    24     -0.261802  2 C  pz                27     -0.256382  2 C  dxz        
+    48      0.220403  3 Cl dyz               21     -0.205146  2 C  pz         
 
- Vector   79  Occ=0.000000D+00  E= 1.511963D+00
-              MO Center= -3.0D-02, -6.7D-01,  1.6D-06, r^2= 2.8D+00
+ Vector   79  Occ=0.000000D+00  E= 1.512055D+00
+              MO Center= -3.0D-02, -6.6D-01,  1.6D-06, r^2= 2.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      1.785408  1 C  s                 34     -1.674809  3 Cl s          
-    53     -0.863009  4 Cl s                 89      0.857838  6 H  s          
-     7     -0.832394  1 C  px                18      0.762279  2 C  s          
-    72     -0.765529  5 Cl s                 23      0.750498  2 C  py         
-    15     -0.736617  1 C  dzz               30     -0.699015  2 C  dzz        
+     3      1.786554  1 C  s                 34     -1.673977  3 Cl s          
+    53     -0.864120  4 Cl s                 89      0.856432  6 H  s          
+     7     -0.831597  1 C  px                18      0.762660  2 C  s          
+    72     -0.765047  5 Cl s                 23      0.749234  2 C  py         
+    15     -0.736885  1 C  dzz               30     -0.699155  2 C  dzz        
 
- Vector   80  Occ=0.000000D+00  E= 1.587025D+00
-              MO Center= -3.7D-02, -5.9D-01, -4.2D-06, r^2= 2.5D+00
+ Vector   80  Occ=0.000000D+00  E= 1.587128D+00
+              MO Center= -3.7D-02, -5.9D-01, -4.3D-06, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    89      1.590692  6 H  s                 23      1.276585  2 C  py         
-    18     -1.134486  2 C  s                  8     -0.999101  1 C  py         
-    34     -1.002074  3 Cl s                 53      0.858396  4 Cl s          
-     7     -0.844226  1 C  px                10      0.652089  1 C  dxx        
-    13     -0.645399  1 C  dyy               22      0.635004  2 C  px         
+    89      1.591500  6 H  s                 23      1.277002  2 C  py         
+    18     -1.135429  2 C  s                  8     -0.999250  1 C  py         
+    34     -1.002823  3 Cl s                 53      0.857828  4 Cl s          
+     7     -0.844440  1 C  px                10      0.652325  1 C  dxx        
+    13     -0.645295  1 C  dyy               22      0.635207  2 C  px         
 
- Vector   81  Occ=0.000000D+00  E= 1.706172D+00
+ Vector   81  Occ=0.000000D+00  E= 1.706270D+00
               MO Center=  7.5D-03, -6.0D-01, -4.8D-06, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      1.999827  2 C  s                 11     -1.433389  1 C  dxy        
-    72     -0.919936  5 Cl s                 17     -0.803834  2 C  s          
-    53     -0.671572  4 Cl s                 89     -0.639458  6 H  s          
-    19      0.589513  2 C  px                 8      0.575663  1 C  py         
-     3      0.544672  1 C  s                 90     -0.527303  6 H  px         
+    18      2.000168  2 C  s                 11     -1.433527  1 C  dxy        
+    72     -0.919970  5 Cl s                 17     -0.804016  2 C  s          
+    53     -0.671087  4 Cl s                 89     -0.639479  6 H  s          
+    19      0.589657  2 C  px                 8      0.575612  1 C  py         
+     3      0.543558  1 C  s                 90     -0.527401  6 H  px         
 
- Vector   82  Occ=0.000000D+00  E= 1.712625D+00
+ Vector   82  Occ=0.000000D+00  E= 1.712749D+00
               MO Center=  2.5D-01, -7.6D-01,  4.8D-05, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      1.453718  2 C  dxz               14     -1.237907  1 C  dyz        
-    12      0.682860  1 C  dxz               92      0.559798  6 H  pz         
-    21     -0.360593  2 C  pz                84      0.350639  5 Cl dxz        
-    67     -0.335726  4 Cl dyz               29      0.295896  2 C  dyz        
-    24     -0.208186  2 C  pz                 6      0.205049  1 C  pz         
+    27      1.454173  2 C  dxz               14     -1.238021  1 C  dyz        
+    12      0.684199  1 C  dxz               92      0.559332  6 H  pz         
+    21     -0.360715  2 C  pz                84      0.350500  5 Cl dxz        
+    67     -0.335652  4 Cl dyz               29      0.294184  2 C  dyz        
+    24     -0.208216  2 C  pz                 6      0.205269  1 C  pz         
 
- Vector   83  Occ=0.000000D+00  E= 1.848591D+00
-              MO Center=  3.2D-02, -5.9D-01,  1.1D-06, r^2= 2.3D+00
+ Vector   83  Occ=0.000000D+00  E= 1.848713D+00
+              MO Center=  3.2D-02, -5.9D-01,  1.2D-06, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      3.633389  1 C  s                 18     -2.429022  2 C  s          
-    15     -1.026912  1 C  dzz               23     -1.004686  2 C  py         
-    72      0.896539  5 Cl s                 89     -0.838968  6 H  s          
-    30      0.826332  2 C  dzz               53     -0.722683  4 Cl s          
-    20     -0.623022  2 C  py                34     -0.614369  3 Cl s          
+     3      3.633173  1 C  s                 18     -2.429739  2 C  s          
+    15     -1.026901  1 C  dzz               23     -1.004326  2 C  py         
+    72      0.896626  5 Cl s                 89     -0.838297  6 H  s          
+    30      0.826702  2 C  dzz               53     -0.722817  4 Cl s          
+    20     -0.622582  2 C  py                34     -0.614090  3 Cl s          
 
- Vector   84  Occ=0.000000D+00  E= 1.872934D+00
+ Vector   84  Occ=0.000000D+00  E= 1.873187D+00
               MO Center=  4.0D-01, -1.1D+00,  8.4D-05, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      1.724899  2 C  dyz               12     -1.136246  1 C  dxz        
-    92      0.791113  6 H  pz                27     -0.667868  2 C  dxz        
-    14      0.395105  1 C  dyz                6     -0.259692  1 C  pz         
-    46     -0.164601  3 Cl dxz               48     -0.127648  3 Cl dyz        
-    86     -0.115043  5 Cl dyz               65      0.071554  4 Cl dxz        
+    29      1.724974  2 C  dyz               12     -1.135374  1 C  dxz        
+    92      0.791808  6 H  pz                27     -0.666710  2 C  dxz        
+    14      0.394207  1 C  dyz                6     -0.259498  1 C  pz         
+    46     -0.164524  3 Cl dxz               48     -0.127546  3 Cl dyz        
+    86     -0.114945  5 Cl dyz               65      0.071493  4 Cl dxz        
 
- Vector   85  Occ=0.000000D+00  E= 2.055607D+00
+ Vector   85  Occ=0.000000D+00  E= 2.055803D+00
               MO Center=  3.9D-01, -8.6D-01,  7.1D-05, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26     -1.460951  2 C  dxy               11      1.430961  1 C  dxy        
-    89     -1.373489  6 H  s                 18      1.068764  2 C  s          
-    23     -0.921851  2 C  py                 2     -0.822292  1 C  s          
-     4     -0.733299  1 C  px                25      0.729804  2 C  dxx        
-    19     -0.665846  2 C  px                17      0.626329  2 C  s          
+    26     -1.461297  2 C  dxy               11      1.430743  1 C  dxy        
+    89     -1.373424  6 H  s                 18      1.067023  2 C  s          
+    23     -0.922078  2 C  py                 2     -0.822485  1 C  s          
+     4     -0.733051  1 C  px                25      0.730010  2 C  dxx        
+    19     -0.665492  2 C  px                17      0.625926  2 C  s          
 
- Vector   86  Occ=0.000000D+00  E= 2.244235D+00
+ Vector   86  Occ=0.000000D+00  E= 2.244429D+00
               MO Center=  3.2D-01, -9.5D-01,  6.4D-05, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      1.705155  2 C  dxy                3     -1.305065  1 C  s          
-    18      1.189882  2 C  s                 10      0.911526  1 C  dxx        
-    20     -0.810471  2 C  py                89     -0.810166  6 H  s          
-    91     -0.695900  6 H  py                13     -0.601907  1 C  dyy        
-    90      0.548042  6 H  px                25      0.491494  2 C  dxx        
+    26      1.704816  2 C  dxy                3     -1.304152  1 C  s          
+    18      1.188502  2 C  s                 10      0.911804  1 C  dxx        
+    20     -0.809852  2 C  py                89     -0.810024  6 H  s          
+    91     -0.695434  6 H  py                13     -0.602006  1 C  dyy        
+    90      0.548247  6 H  px                25      0.492257  2 C  dxx        
 
- Vector   87  Occ=0.000000D+00  E= 2.558898D+00
+ Vector   87  Occ=0.000000D+00  E= 2.559330D+00
               MO Center=  5.2D-01, -1.3D+00,  1.1D-04, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      2.235737  2 C  s                 89     -1.367421  6 H  s          
-    91     -1.357828  6 H  py                25     -1.182199  2 C  dxx        
-    20     -1.137915  2 C  py                88     -1.138612  6 H  s          
-    28      1.000714  2 C  dyy               17      0.832841  2 C  s          
-     3     -0.772649  1 C  s                 30     -0.767007  2 C  dzz        
+    18      2.237184  2 C  s                 89     -1.368425  6 H  s          
+    91     -1.358321  6 H  py                25     -1.182129  2 C  dxx        
+    20     -1.138247  2 C  py                88     -1.138168  6 H  s          
+    28      0.999685  2 C  dyy               17      0.833397  2 C  s          
+     3     -0.772862  1 C  s                 30     -0.767430  2 C  dzz        
 
- Vector   88  Occ=0.000000D+00  E= 2.710692D+00
-              MO Center= -5.7D-02, -3.6D-01, -2.0D-05, r^2= 1.6D+00
+ Vector   88  Occ=0.000000D+00  E= 2.710736D+00
+              MO Center= -5.8D-02, -3.6D-01, -2.0D-05, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      1.966179  1 C  s                  2      1.336905  1 C  s          
-    13     -1.326243  1 C  dyy               15     -1.185352  1 C  dzz        
-    28     -1.151786  2 C  dyy               10     -1.072452  1 C  dxx        
-    17      1.042521  2 C  s                 18      1.013928  2 C  s          
-    30     -0.748956  2 C  dzz               89     -0.664865  6 H  s          
+     3      1.966692  1 C  s                  2      1.336891  1 C  s          
+    13     -1.326450  1 C  dyy               15     -1.185475  1 C  dzz        
+    28     -1.151873  2 C  dyy               10     -1.072471  1 C  dxx        
+    17      1.042224  2 C  s                 18      1.013260  2 C  s          
+    30     -0.748660  2 C  dzz               89     -0.664729  6 H  s          
 
- Vector   89  Occ=0.000000D+00  E= 3.069658D+00
+ Vector   89  Occ=0.000000D+00  E= 3.069743D+00
               MO Center=  2.6D-01, -6.0D-01,  3.6D-05, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18      3.392856  2 C  s                  3     -2.854126  1 C  s          
-    28     -1.975054  2 C  dyy               10      1.425211  1 C  dxx        
-    25     -1.406138  2 C  dxx               13      1.095953  1 C  dyy        
-    30     -1.035531  2 C  dzz               15      0.839563  1 C  dzz        
-     7     -0.823328  1 C  px                 8      0.778295  1 C  py         
+    18      3.392605  2 C  s                  3     -2.853834  1 C  s          
+    28     -1.975336  2 C  dyy               10      1.425142  1 C  dxx        
+    25     -1.405993  2 C  dxx               13      1.095764  1 C  dyy        
+    30     -1.035457  2 C  dzz               15      0.839427  1 C  dzz        
+     7     -0.823347  1 C  px                 8      0.778186  1 C  py         
 
- Vector   90  Occ=0.000000D+00  E= 4.005651D+00
-              MO Center=  3.5D-02,  2.9D-01, -5.9D-06, r^2= 4.8D+00
+ Vector   90  Occ=0.000000D+00  E= 4.005629D+00
+              MO Center=  3.4D-02,  2.9D-01, -6.1D-06, r^2= 4.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      2.673060  4 Cl s                 71      2.371747  5 Cl s          
-    33      2.170192  3 Cl s                 66     -1.468792  4 Cl dyy        
-    63     -1.451554  4 Cl dxx               68     -1.446804  4 Cl dzz        
-    82     -1.298787  5 Cl dxx               85     -1.286499  5 Cl dyy        
-    87     -1.285077  5 Cl dzz               44     -1.204884  3 Cl dxx        
+    52      2.671946  4 Cl s                 71      2.371315  5 Cl s          
+    33      2.172042  3 Cl s                 66     -1.468108  4 Cl dyy        
+    63     -1.450871  4 Cl dxx               68     -1.446117  4 Cl dzz        
+    82     -1.298554  5 Cl dxx               85     -1.286254  5 Cl dyy        
+    87     -1.284824  5 Cl dzz               44     -1.205977  3 Cl dxx        
 
- Vector   91  Occ=0.000000D+00  E= 4.142989D+00
+ Vector   91  Occ=0.000000D+00  E= 4.142892D+00
               MO Center= -2.1D-02, -6.0D-01,  1.7D-05, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    33      2.991688  3 Cl s                 71     -2.808086  5 Cl s          
-    44     -1.732478  3 Cl dxx               47     -1.723362  3 Cl dyy        
-    49     -1.727127  3 Cl dzz               34      1.649930  3 Cl s          
-    82      1.622539  5 Cl dxx               85      1.601246  5 Cl dyy        
-    87      1.601696  5 Cl dzz               72     -1.438171  5 Cl s          
+    33      2.991968  3 Cl s                 71     -2.807820  5 Cl s          
+    44     -1.732693  3 Cl dxx               47     -1.723600  3 Cl dyy        
+    49     -1.727352  3 Cl dzz               34      1.650483  3 Cl s          
+    82      1.622318  5 Cl dxx               85      1.601034  5 Cl dyy        
+    87      1.601497  5 Cl dzz               72     -1.437692  5 Cl s          
 
- Vector   92  Occ=0.000000D+00  E= 4.222479D+00
-              MO Center= -1.4D-01,  7.2D-01, -4.9D-05, r^2= 4.2D+00
+ Vector   92  Occ=0.000000D+00  E= 4.222495D+00
+              MO Center= -1.3D-01,  7.2D-01, -4.9D-05, r^2= 4.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    52      3.092593  4 Cl s                 53      2.201549  4 Cl s          
-    66     -1.878980  4 Cl dyy               71     -1.869636  5 Cl s          
-    63     -1.850881  4 Cl dxx               68     -1.841609  4 Cl dzz        
-    33     -1.762818  3 Cl s                  8     -1.733584  1 C  py         
-    34     -1.407735  3 Cl s                 72     -1.287673  5 Cl s          
+    52      3.093609  4 Cl s                 53      2.201942  4 Cl s          
+    66     -1.879542  4 Cl dyy               71     -1.870605  5 Cl s          
+    63     -1.851427  4 Cl dxx               68     -1.842144  4 Cl dzz        
+    33     -1.760045  3 Cl s                  8     -1.733648  1 C  py         
+    34     -1.406291  3 Cl s                 72     -1.288254  5 Cl s          
 
 
  center of mass
@@ -4103,9 +4100,9 @@ File balance: exchanges=     3  moved=    42  time=   0.0
 
  moments of inertia (a.u.)
  ------------------
-         485.631429916296          -4.619475648689          -0.191725450570
-          -4.619475648689        1235.092000667437           0.015996016255
-          -0.191725450570           0.015996016255        1720.723369819692
+         485.631429919055          -4.619475683158          -0.191725481249
+          -4.619475683158        1235.092000819235           0.015996096557
+          -0.191725481249           0.015996096557        1720.723369974214
 
      Multipole analysis of the density
      ---------------------------------
@@ -4114,34 +4111,34 @@ File balance: exchanges=     3  moved=    42  time=   0.0
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000    -32.000000    -32.000000     64.000000
 
-     1   1 0 0     -0.012787     -0.007832     -0.007832      0.002877
-     1   0 1 0     -0.511033     -0.252080     -0.252080     -0.006874
-     1   0 0 1      0.000028      0.000281      0.000281     -0.000534
+     1   1 0 0     -0.012068     -0.007473     -0.007473      0.002877
+     1   0 1 0     -0.509595     -0.251361     -0.251361     -0.006874
+     1   0 0 1      0.000026      0.000280      0.000280     -0.000534
 
-     2   2 0 0    -37.701482   -319.523518   -319.523518    601.345554
-     2   1 1 0      0.068963      0.078709      0.078709     -0.088455
-     2   1 0 1     -0.000026     -0.046726     -0.046726      0.093426
-     2   0 2 0    -34.024256   -138.996878   -138.996878    243.969501
-     2   0 1 1     -0.000115      0.004137      0.004137     -0.008390
-     2   0 0 2    -37.607253    -18.803634    -18.803634      0.000015
+     2   2 0 0    -37.703234   -319.524394   -319.524394    601.345554
+     2   1 1 0      0.063009      0.075732      0.075732     -0.088455
+     2   1 0 1     -0.000025     -0.046725     -0.046725      0.093426
+     2   0 2 0    -34.018434   -138.993968   -138.993968    243.969501
+     2   0 1 1     -0.000112      0.004139      0.004139     -0.008390
+     2   0 0 2    -37.609034    -18.804524    -18.804524      0.000015
 
 
 ------------------------------------------------------------
-EAF file 1: "./trichloro_dat.aoints.0" size=6815744 bytes
+EAF file 0: "./trichloro_dat.aoints.0" size=4718592 bytes
 ------------------------------------------------------------
                write      read    awrite     aread      wait
                -----      ----    ------     -----      ----
-     calls:       13         1         0        12        12
-   data(b): 6.82e+06  5.24e+05  0.00e+00  6.29e+06
+     calls:        9         1         0         8         8
+   data(b): 4.72e+06  5.24e+05  0.00e+00  4.19e+06
    time(s): 0.00e+00  0.00e+00  0.00e+00  0.00e+00  0.00e+00
 rate(mb/s): 0.00e+00  0.00e+00
 ------------------------------------------------------------
 
 
- Parallel integral file used     142 records with       0 large values
+ Parallel integral file used     141 records with       0 large values
 
 
- Task  times  cpu:        4.9s     wall:        5.0s
+ Task  times  cpu:        4.4s     wall:        4.4s
 
 
                                 NWChem Input Module
@@ -4158,10 +4155,10 @@ rate(mb/s): 0.00e+00  0.00e+00
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  491      491     5.57e+04 3978     1.13e+04    0        0     3427     
-number of processes/call 1.09e+00 1.38e+00 1.06e+00 0.00e+00 0.00e+00
-bytes total:             9.71e+07 1.01e+07 3.83e+07 0.00e+00 0.00e+00 2.74e+04
-bytes remote:            3.49e+07 3.43e+06 1.12e+07 0.00e+00 0.00e+00 0.00e+00
+calls:  433      433     4.50e+04 4104     9128        0        0     1435     
+number of processes/call -8.92e+13 -2.18e+15 1.19e+05 0.00e+00 0.00e+00
+bytes total:             7.73e+07 9.81e+06 3.37e+07 0.00e+00 0.00e+00 1.15e+04
+bytes remote:            4.82e+07 3.62e+06 2.26e+07 0.00e+00 0.00e+00 0.00e+00
 Max memory consumed for GA by this process: 778744 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
@@ -4172,11 +4169,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        25	        51
+	maximum number of blocks	        25	        53
 	current total bytes		         0	         0
-	maximum total bytes		  40589568	  33002456
-	maximum total K-bytes		     40590	     33003
-	maximum total M-bytes		        41	        34
+	maximum total bytes		  41113840	  33002472
+	maximum total K-bytes		     41114	     33003
+	maximum total M-bytes		        42	        34
 
 
                                      CITATION
@@ -4184,33 +4181,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-       S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
-    V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
-       M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
-      R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
-      R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
-            J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
-        A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
-     A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
-   H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
-    K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
-   H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
-   A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
-   R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
-   K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
-                               A. T. Wong, Z. Zhang.
-
- Total times  cpu:       19.8s     wall:       20.2s
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       16.3s     wall:       16.3s
diff --git a/QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.nw b/QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.nw
new file mode 100644
index 00000000000..b89f113035d
--- /dev/null
+++ b/QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.nw
@@ -0,0 +1,42 @@
+echo
+start ar2p
+
+charge +1
+#table XI of doi:10.1063/1.2834918
+#De=E(X)+E(X+)−E(X2+,Re)
+#627.51*(1054.586078898491-526.974618482291-527.552649300155)=36.90
+
+
+geometry ar 
+ar 0.   0.  0.
+end
+geometry ar2 
+ar 0.   1.25 0.
+ar 0.  -1.25 0.
+end
+
+basis "ao basis" spherical
+* library aug-cc-pvqz
+end
+
+set geometry ar2
+dft
+mult 2
+xc wb97
+grid xfine
+convergence energy 1d-9
+noprint "final vectors analysis" multipole
+end
+task dft optimize
+
+set geometry ar
+dft
+mult 2
+end
+task dft
+
+charge 0
+dft
+mult 1
+end
+task dft
diff --git a/QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.out b/QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.out
new file mode 100644
index 00000000000..d7f67cd8223
--- /dev/null
+++ b/QA/tests/dft_ar2p_wb97/dft_ar2p_wb97.out
@@ -0,0 +1,3257 @@
+ argument  1 = ar2p.nw
+  NWChem w/ OpenMP: maximum threads =    1
+ 
+
+
+============================== echo of input deck ==============================
+echo
+start ar2p
+
+charge +1
+#table XI of doi:10.1063/1.2834918
+#De=E(X)+E(X+)−E(X2+,Re)
+
+
+geometry ar
+ar 0.   0.  0.
+end
+geometry ar2
+ar 0.   1.25 0.
+ar 0.  -1.25 0.
+end
+
+basis "ao basis" spherical
+* library aug-cc-pvqz
+end
+
+set geometry ar2
+dft
+mult 2
+xc wb97
+grid xfine
+convergence energy 1d-9
+noprint "final vectors analysis" multipole
+end
+task dft optimize
+
+set geometry ar
+dft
+mult 2
+end
+task dft
+
+charge 0
+dft
+mult 1
+end
+task dft
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = t26.emsl.pnl.gov
+    program         = ../bin/LINUX64/nwchem
+    date            = Tue Jun  8 23:07:24 2021
+
+    compiled        = Tue_Jun_08_23:04:18_2021
+    source          = /home/edo/tahoma/nwchem-ompi
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-2392-ge887fb6
+    ga revision     = v5.7.2-379-ge5b24ca
+    use scalapack   = T
+    input           = ar2p.nw
+    prefix          = ar2p.
+    data base       = /dev/shm/ar2p.db
+    status          = startup
+    nproc           =       36
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   13107198 doubles =    100.0 Mbytes
+    stack    =   13107195 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428793 doubles =    400.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = /dev/shm
+  0 scratch   = /dev/shm
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+
+ Scaling coordinates for geometry "ar" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ 
+ 
+                                Geometry "ar" -> ""
+                                -------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ar                  18.0000     0.00000000     0.00000000     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ar                39.962400
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+            XYZ format geometry
+            -------------------
+     1
+ ar
+ ar                    0.00000000     0.00000000     0.00000000
+ 
+
+ Scaling coordinates for geometry "ar2" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ ORDER OF PRIMARY AXIS IS BEING SET TO 4
+ D4H symmetry detected
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                              Geometry "ar2" -> "  "
+                              ----------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ar                  18.0000     0.00000000     0.00000000     1.25000000
+    2 ar                  18.0000     0.00000000     0.00000000    -1.25000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ar                39.962400
+ 
+
+ Effective nuclear repulsion energy (a.u.)      68.5813714704
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       2.50000
+ 
+ 
+            XYZ format geometry
+            -------------------
+     2
+ ar2
+ ar                    0.00000000     0.00000000     1.25000000
+ ar                    0.00000000     0.00000000    -1.25000000
+ 
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvqz                 on all atoms 
+
+
+ 
+ 
+                           NWChem Geometry Optimization
+                           ----------------------------
+ 
+ 
+  no constraints, skipping   0.000000000000000E+000
+ maximum gradient threshold         (gmax) =   0.000450
+ rms gradient threshold             (grms) =   0.000300
+ maximum cartesian step threshold   (xmax) =   0.001800
+ rms cartesian step threshold       (xrms) =   0.001200
+ fixed trust radius                (trust) =   0.300000
+ maximum step size to saddle      (sadstp) =   0.100000
+ energy precision                  (eprec) =   5.0D-06
+ maximum number of steps          (nptopt) =   20
+ initial hessian option           (inhess) =    0
+ line search option               (linopt) =    1
+ hessian update option            (modupd) =    1
+ saddle point option              (modsad) =    0
+ initial eigen-mode to follow     (moddir) =    0
+ initial variable to follow       (vardir) =    0
+ follow first negative mode     (firstneg) =    T
+ apply conjugacy                    (opcg) =    F
+ source of zmatrix                         =   autoz   
+
+
+          -------------------
+          Energy Minimization
+          -------------------
+
+ 
+ Names of Z-matrix variables 
+    1         
+ 
+ Variables with the same non-blank name are constrained to be equal
+ 
+ 
+ Using diagonal initial Hessian 
+ Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10
+
+          --------
+          Step   0
+          --------
+ 
+ 
+                           Geometry "geometry" -> "ar2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ar                  18.0000     0.00000000     0.00000000     1.25000000
+    2 ar                  18.0000     0.00000000     0.00000000    -1.25000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ar                39.962400
+ 
+
+ Effective nuclear repulsion energy (a.u.)      68.5813714704
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  ar (Argon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  9.50600000E+05  0.000023
+  1 S  1.42300000E+05  0.000177
+  1 S  3.23600000E+04  0.000931
+  1 S  9.14500000E+03  0.003929
+  1 S  2.97000000E+03  0.014206
+  1 S  1.06400000E+03  0.044811
+  1 S  4.10800000E+02  0.121001
+  1 S  1.68000000E+02  0.260579
+  1 S  7.19900000E+01  0.381364
+  1 S  3.16700000E+01  0.276058
+  1 S  1.28900000E+01  0.050518
+  1 S  5.92900000E+00 -0.003599
+  1 S  2.67800000E+00  0.002188
+ 
+  2 S  9.50600000E+05 -0.000006
+  2 S  1.42300000E+05 -0.000050
+  2 S  3.23600000E+04 -0.000265
+  2 S  9.14500000E+03 -0.001119
+  2 S  2.97000000E+03 -0.004083
+  2 S  1.06400000E+03 -0.013122
+  2 S  4.10800000E+02 -0.037285
+  2 S  1.68000000E+02 -0.089471
+  2 S  7.19900000E+01 -0.168054
+  2 S  3.16700000E+01 -0.179594
+  2 S  1.28900000E+01  0.102953
+  2 S  5.92900000E+00  0.562630
+  2 S  2.67800000E+00  0.450355
+ 
+  3 S  9.50600000E+05  0.000002
+  3 S  1.42300000E+05  0.000016
+  3 S  3.23600000E+04  0.000083
+  3 S  9.14500000E+03  0.000349
+  3 S  2.97000000E+03  0.001280
+  3 S  1.06400000E+03  0.004104
+  3 S  4.10800000E+02  0.011779
+  3 S  1.68000000E+02  0.028387
+  3 S  7.19900000E+01  0.055241
+  3 S  3.16700000E+01  0.060749
+  3 S  1.28900000E+01 -0.036201
+  3 S  5.92900000E+00 -0.275398
+  3 S  2.67800000E+00 -0.362845
+ 
+  4 S  9.41600000E-01  1.000000
+ 
+  5 S  4.23900000E-01  1.000000
+ 
+  6 S  1.71400000E-01  1.000000
+ 
+  7 S  6.10000000E-02  1.000000
+ 
+  8 P  1.89000000E+03  0.000496
+  8 P  4.47800000E+02  0.004252
+  8 P  1.44600000E+02  0.022328
+  8 P  5.44600000E+01  0.083088
+  8 P  2.25100000E+01  0.217110
+  8 P  9.77400000E+00  0.374507
+  8 P  4.36800000E+00  0.366445
+  8 P  1.95900000E+00  0.129245
+ 
+  9 P  1.89000000E+03 -0.000139
+  9 P  4.47800000E+02 -0.001189
+  9 P  1.44600000E+02 -0.006326
+  9 P  5.44600000E+01 -0.023881
+  9 P  2.25100000E+01 -0.064924
+  9 P  9.77400000E+00 -0.115444
+  9 P  4.36800000E+00 -0.123651
+  9 P  1.95900000E+00  0.064905
+ 
+ 10 P  8.26000000E-01  1.000000
+ 
+ 11 P  3.29700000E-01  1.000000
+ 
+ 12 P  1.24200000E-01  1.000000
+ 
+ 13 P  4.35000000E-02  1.000000
+ 
+ 14 D  3.11000000E-01  1.000000
+ 
+ 15 D  7.63000000E-01  1.000000
+ 
+ 16 D  1.87300000E+00  1.000000
+ 
+ 17 D  1.16000000E-01  1.000000
+ 
+ 18 F  5.43000000E-01  1.000000
+ 
+ 19 F  1.32500000E+00  1.000000
+ 
+ 20 F  2.94000000E-01  1.000000
+ 
+ 21 G  1.00700000E+00  1.000000
+ 
+ 22 G  4.59000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ar                       aug-cc-pvqz               22       84   7s6p4d3f2g
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ar                       aug-cc-pvqz               22       84   7s6p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        24
+        a1u         2
+        a2g         2
+        a2u        24
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         40
+        eu         40
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+  tol_rho modified to match energy
+  convergence criterion.
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    35
+           Alpha electrons :    18
+            Beta electrons :    17
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   168
+                     number of shells:    44
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ar                  1.00      125          13.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   125
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:       -1053.63360954
+
+ Renormalizing density from      36.00 to     35
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =   -1035.275781
+ 1-e energy   =   -1549.359988
+ 2-e energy   =     445.502835
+ HOMO         =      -0.915430
+ LUMO         =      -0.098646
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+
+ !! scf_movecs_sym_adapt:   42 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a1g         4 a2u         5 a2u     
+     6 a1g         7 eg          8 eg          9 eu         10 eu      
+    11 a1g        12 a2u        13 a1g        14 eu         15 eu      
+    16 eg         17 eg         18 a2u        19 a1g        20 a2u     
+    21 eu         22 eu         23 a1g        24 eg         25 eg      
+    26 eu         27 eu         28 b1g     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+
+ !! scf_movecs_sym_adapt:   42 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a1g         4 a2u         5 a2u     
+     6 a1g         7 eg          8 eg          9 eu         10 eu      
+    11 a1g        12 a2u        13 a1g        14 eu         15 eu      
+    16 eg         17 eg         18 a2u        19 a1g        20 a2u     
+    21 eu         22 eu         23 a1g        24 eg         25 eg      
+    26 eu         27 eu         28 b1g     
+ 
+   Time after variat. SCF:      1.3
+   Time prior to 1st pass:      1.3
+
+ Grid_pts file          = /dev/shm/ar2p.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      3        Max. recs in file   =     57370
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.07            13068462
+          Stack Space remaining (MW):       13.11            13105756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1  -1054.5020391681 -1.12D+03  3.87D-03  1.09D+00     2.9
+                                                     3.82D-03  1.12D+00
+ d= 0,ls=0.0,diis     2  -1054.5756069320 -7.36D-02  9.51D-04  8.25D-02     4.5
+                                                     8.94D-04  7.75D-02
+ d= 0,ls=0.0,diis     3  -1054.5855997484 -9.99D-03  6.97D-05  5.16D-04     6.1
+                                                     9.05D-05  7.39D-04
+ d= 0,ls=0.0,diis     4  -1054.5857696294 -1.70D-04  2.06D-05  1.44D-05     8.8
+                                                     2.06D-05  1.42D-05
+ d= 0,ls=0.0,diis     5  -1054.5857801906 -1.06D-05  3.20D-06  5.09D-07    11.5
+                                                     4.75D-06  1.11D-06
+ d= 0,ls=0.0,diis     6  -1054.5857807415 -5.51D-07  8.85D-07  1.11D-07    14.1
+                                                     7.78D-07  6.98D-08
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     7  -1054.5857807818 -4.03D-08  3.21D-07  2.46D-09    16.8
+                                                     3.47D-07  3.20D-09
+ d= 0,ls=0.0,diis     8  -1054.5857807849 -3.10D-09  7.93D-08  9.06D-11    19.4
+                                                     6.30D-08  4.88D-11
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     9  -1054.5857807850 -9.09D-11  8.55D-09  1.67D-12    22.1
+                                                     1.22D-08  2.52D-12
+
+
+         Total DFT energy =    -1054.585780784950
+      One electron energy =    -1581.537951836077
+           Coulomb energy =      519.775573672723
+    Exchange-Corr. energy =      -61.404774091956
+ Nuclear repulsion energy =       68.581371470361
+
+ Numeric. integr. density =       35.000000000731
+
+     Total iterative time =     20.8s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               5.0          5.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               5.0          4.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                4.0          4.0
+                     eu                4.0          4.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      4      3      6      5      8      7     10      9
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  0.824  0.824  0.991  0.991
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     15     13     14     17     16     18     19     20
+ overlap   1.000  0.999  0.998  0.999  0.999  1.000  1.000  0.998  0.999  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     22     21     23     25     24     27     26     28     29     30
+ overlap   0.999  0.999  0.999  0.784  0.784  1.000  1.000  1.000  1.000  0.999
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     36     35     38     37     39     40
+ overlap   1.000  1.000  0.997  0.998  0.999  0.999  1.000  1.000  0.997  0.999
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     44     45     46     42     43     47     48     49     50
+ overlap   0.999  0.992  0.999  0.999  1.000  1.000  0.957  1.000  1.000  0.993
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     53     52     51     54     55     56     57     58     59     60
+ overlap   0.957  0.999  0.999  1.000  1.000  0.994  0.994  1.000  1.000  1.000
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     62     61     63     64     65     67     66     68     70     69
+ overlap   0.998  0.998  1.000  1.000  1.000  1.000  1.000  1.000  0.998  0.998
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     71     73     72     75     74     76     77     80     78     79
+ overlap   0.999  1.000  1.000  0.997  0.997  0.999  0.999  1.000  1.000  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     83     82     85     84     87     86     89     88     90
+ overlap   0.999  1.000  1.000  1.000  1.000  0.965  0.965  0.999  0.999  0.999
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     91     92     93     94     97     95     96     98     99    103
+ overlap   1.000  1.000  1.000  1.000  1.000  0.975  0.975  1.000  1.000  1.000
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    102    100    101    104    105    106    107    108    110    109
+ overlap   1.000  0.997  0.997  0.995  0.995  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    111    112    113    114    115    116    117    118    119    120
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    122    121    123    124    125    126    127    128    129    130
+ overlap   1.000  1.000  1.000  1.000  0.997  0.997  1.000  1.000  1.000  1.000
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    131    132    135    136    133    134    137    138    141    139
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  0.998
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    140    146    145    144    143    142    147    148    149    150
+ overlap   0.998  1.000  1.000  1.000  0.999  0.999  1.000  1.000  0.999  0.999
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    151    152    154    153    155    156    158    157    159    160
+ overlap   0.995  0.995  1.000  1.000  1.000  1.000  0.999  0.999  1.000  1.000
+
+
+   alpha    161    162    163    164    165    166    167    168
+    beta    161    162    163    164    165    166    167    168
+ overlap   0.998  0.998  1.000  0.835  0.835  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7551 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         445.963438932682           0.000000000000           0.000000000000
+           0.000000000000         445.963438932682           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    35
+           Alpha electrons :    18
+            Beta electrons :    17
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   168
+                     number of shells:    44
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ar                  1.00      125          13.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   125
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 ar      0.000000   0.000000   2.362157    0.000000   0.000000   0.005532
+   2 ar      0.000000   0.000000  -2.362157    0.000000  -0.000000  -0.005532
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.02   |       8.70   |
+                 ----------------------------------------
+                 |  WALL  |       0.02   |       8.71   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@    0   -1054.58578078  0.0D+00  0.00553  0.00553  0.00000  0.00000     31.3
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       2.50000    0.00553
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ar                       aug-cc-pvqz               22       84   7s6p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        24
+        a1u         2
+        a2g         2
+        a2u        24
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         40
+        eu         40
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    35
+           Alpha electrons :    18
+            Beta electrons :    17
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   168
+                     number of shells:    44
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ar                  1.00      125          13.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   125
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a2u         4 a1g         5 a1g     
+     6 a2u         7 eg          8 eg          9 eu         10 eu      
+    11 a1g        12 a2u        13 a1g        14 eu         15 eu      
+    16 eg         17 eg         18 a2u        19 a1g        20 a2u     
+    21 eu         22 eu         23 a1g        24 eg         25 eg      
+    26 eu         27 eu         28 b1g     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a1g         4 a2u         5 a2u     
+     6 a1g         7 eg          8 eg          9 eu         10 eu      
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 a1g        20 a2u     
+    21 eu         22 eu         23 a1g        24 eg         25 eg      
+    26 eu         27 eu         28 b1g     
+ 
+   Time after variat. SCF:     31.6
+   Time prior to 1st pass:     31.6
+
+ Grid_pts file          = /dev/shm/ar2p.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      3        Max. recs in file   =     57370
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.07            13068462
+          Stack Space remaining (MW):       13.11            13105756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1  -1054.5859699135 -1.12D+03  2.29D-05  5.31D-05    34.3
+                                                     1.82D-05  6.56D-05
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     2  -1054.5859867441 -1.68D-05  4.72D-06  1.67D-06    37.0
+                                                     6.18D-06  1.76D-06
+ d= 0,ls=0.0,diis     3  -1054.5859878360 -1.09D-06  1.47D-06  3.97D-07    39.6
+                                                     1.31D-06  3.92D-07
+ d= 0,ls=0.0,diis     4  -1054.5859880079 -1.72D-07  5.73D-07  1.17D-08    42.3
+                                                     7.94D-07  2.00D-08
+ d= 0,ls=0.0,diis     5  -1054.5859880236 -1.57D-08  9.06D-08  5.44D-10    44.9
+                                                     9.68D-08  4.12D-10
+ d= 0,ls=0.0,diis     6  -1054.5859880240 -4.02D-10  3.33D-08  6.49D-11    47.6
+                                                     3.47D-08  6.18D-11
+
+
+         Total DFT energy =    -1054.585988023997
+      One electron energy =    -1582.905149454269
+           Coulomb energy =      520.450129141933
+    Exchange-Corr. energy =      -61.408017826004
+ Nuclear repulsion energy =       69.277050114343
+
+ Numeric. integr. density =       35.000000000618
+
+     Total iterative time =     16.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               5.0          5.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               5.0          4.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                4.0          4.0
+                     eu                4.0          4.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      4      3      6      5      8      7     10      9
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  0.922  0.922  0.868  0.868
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     15     13     14     17     16     18     19     20
+ overlap   1.000  0.999  0.998  0.988  0.988  0.990  0.990  0.998  0.999  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     22     21     23     24     25     26     27     28     29     30
+ overlap   0.889  0.889  0.999  0.797  0.797  0.925  0.925  1.000  1.000  0.999
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     36     35     37     38     39     41
+ overlap   1.000  1.000  0.997  0.998  0.845  0.845  0.727  0.727  0.997  0.729
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     40     46     44     45     43     42     47     49     48     50
+ overlap   0.729  0.992  0.903  0.903  1.000  1.000  0.966  1.000  1.000  0.993
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     53     52     51     54     55     57     56     58     60     59
+ overlap   0.966  0.886  0.886  1.000  1.000  0.912  0.912  1.000  0.872  0.872
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     61     62     63     64     65     66     67     68     70     69
+ overlap   0.922  0.922  1.000  1.000  1.000  0.788  0.788  1.000  0.949  0.949
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     71     73     72     75     74     77     76     80     78     79
+ overlap   0.999  1.000  1.000  0.947  0.947  0.952  0.952  1.000  1.000  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     85     84     86     87     88     89     90
+ overlap   0.999  0.987  0.987  1.000  1.000  0.999  0.999  0.992  0.992  0.999
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     91     92     93     94     96     95     97     98     99    102
+ overlap   1.000  1.000  1.000  1.000  0.896  0.896  1.000  1.000  1.000  1.000
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    103    101    100    105    104    106    107    108    112    111
+ overlap   1.000  0.841  0.841  0.963  0.963  0.998  0.998  1.000  0.830  0.830
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    109    110    113    115    114    116    117    118    119    120
+ overlap   1.000  1.000  1.000  0.887  0.887  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    121    122    123    124    125    126    127    128    130    129
+ overlap   0.969  0.969  1.000  1.000  0.936  0.936  1.000  1.000  0.998  0.998
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    132    131    136    135    133    134    137    138    141    139
+ overlap   1.000  1.000  0.823  0.823  1.000  1.000  1.000  1.000  1.000  0.995
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    140    145    144    142    143    146    147    148    150    149
+ overlap   0.995  1.000  1.000  0.989  0.989  1.000  1.000  1.000  0.996  0.996
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    152    151    154    153    156    155    158    157    159    160
+ overlap   0.797  0.797  1.000  1.000  0.707  0.707  0.726  0.726  1.000  1.000
+
+
+   alpha    161    162    163    164    165    166    167    168
+    beta    161    162    163    165    164    166    167    168
+ overlap   0.765  0.765  1.000  0.920  0.920  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7551 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         437.051699997433           0.000000000000           0.000000000000
+           0.000000000000         437.051699997433           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ Line search: 
+     step= 1.00 grad=-2.6D-04 hess= 5.5D-05 energy=  -1054.585988 mode=downhill
+ new step= 2.38                   predicted energy=  -1054.586093
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   1
+          --------
+ 
+ 
+                           Geometry "geometry" -> "ar2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ar                  18.0000     0.00000000     0.00000000     1.22016978
+    2 ar                  18.0000     0.00000000     0.00000000    -1.22016978
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ar                39.962400
+ 
+
+ Effective nuclear repulsion energy (a.u.)      70.2580214322
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ar                       aug-cc-pvqz               22       84   7s6p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        24
+        a1u         2
+        a2g         2
+        a2u        24
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         40
+        eu         40
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    35
+           Alpha electrons :    18
+            Beta electrons :    17
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   168
+                     number of shells:    44
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ar                  1.00      125          13.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   125
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a2u         4 a1g         5 a1g     
+     6 a2u         7 eg          8 eg          9 eu         10 eu      
+    11 a1g        12 a2u        13 a1g        14 eu         15 eu      
+    16 eg         17 eg         18 a2u        19 a1g        20 a2u     
+    21 eu         22 eu         23 a1g        24 eg         25 eg      
+    26 eu         27 eu         28 b1g     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a1g         4 a2u         5 a2u     
+     6 a1g         7 eg          8 eg          9 eu         10 eu      
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 a1g        20 a2u     
+    21 eu         22 eu         23 a1g        24 eg         25 eg      
+    26 eu         27 eu         28 b1g     
+ 
+   Time after variat. SCF:     47.8
+   Time prior to 1st pass:     47.8
+
+ Grid_pts file          = /dev/shm/ar2p.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      3        Max. recs in file   =     57370
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.07            13068462
+          Stack Space remaining (MW):       13.11            13105756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1  -1054.5860381501 -1.12D+03  3.25D-05  1.08D-04    50.4
+                                                     2.67D-05  1.31D-04
+ d= 0,ls=0.0,diis     2  -1054.5860737879 -3.56D-05  6.97D-06  3.59D-06    53.1
+                                                     8.99D-06  3.71D-06
+ d= 0,ls=0.0,diis     3  -1054.5860761074 -2.32D-06  2.17D-06  8.54D-07    55.8
+                                                     1.91D-06  8.45D-07
+ d= 0,ls=0.0,diis     4  -1054.5860764771 -3.70D-07  8.56D-07  2.48D-08    58.4
+                                                     1.14D-06  4.14D-08
+ d= 0,ls=0.0,diis     5  -1054.5860765098 -3.26D-08  1.34D-07  1.07D-09    61.1
+                                                     1.41D-07  8.29D-10
+ d= 0,ls=0.0,diis     6  -1054.5860765106 -8.42D-10  4.60D-08  1.29D-10    63.7
+                                                     4.68D-08  1.22D-10
+
+
+         Total DFT energy =    -1054.586076510612
+      One electron energy =    -1584.833295370526
+           Coulomb energy =      521.401977014063
+    Exchange-Corr. energy =      -61.412779586395
+ Nuclear repulsion energy =       70.258021432247
+
+ Numeric. integr. density =       35.000000000154
+
+     Total iterative time =     15.9s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               5.0          5.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               5.0          4.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                4.0          4.0
+                     eu                4.0          4.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      4      3      6      5      8      7      9     10
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  0.870  0.870
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     15     13     14     16     17     18     19     20
+ overlap   1.000  0.999  0.998  0.994  0.994  1.000  1.000  0.998  0.999  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     27     26     29     28     30
+ overlap   0.999  0.999  0.999  0.965  0.965  1.000  1.000  1.000  1.000  0.999
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     36     37     38     39     41
+ overlap   1.000  1.000  0.997  0.998  0.999  0.999  0.990  0.990  0.997  0.998
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     40     43     42     44     45     46     47     48     49     50
+ overlap   0.998  0.999  0.999  0.992  1.000  1.000  0.977  1.000  1.000  0.993
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     53     51     52     55     54     56     57     58     59     60
+ overlap   0.977  0.999  0.999  1.000  1.000  0.995  0.995  1.000  0.994  0.994
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     62     61     63     64     65     67     66     68     70     69
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  0.982  0.982
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     71     72     73     75     74     76     77     78     79     80
+ overlap   0.999  1.000  1.000  0.988  0.988  0.977  0.977  1.000  1.000  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     84     85     86     87     89     88     90
+ overlap   0.999  0.999  0.999  1.000  1.000  0.999  0.999  0.988  0.988  1.000
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     91     92     93     94     95     96     97     99     98    101
+ overlap   1.000  0.999  1.000  1.000  1.000  1.000  1.000  1.000  1.000  0.995
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    100    102    103    104    105    107    106    108    113    111
+ overlap   0.995  1.000  1.000  0.989  0.989  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    112    109    110    114    115    116    117    118    120    119
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    122    121    124    123    125    126    127    128    130    129
+ overlap   1.000  1.000  1.000  1.000  0.928  0.928  1.000  1.000  0.999  0.999
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    132    131    138    137    133    134    135    136    141    139
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  0.998
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    140    145    144    142    143    146    147    150    148    149
+ overlap   0.998  1.000  1.000  0.999  0.999  1.000  1.000  1.000  0.998  0.998
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    151    152    154    153    155    156    158    157    159    160
+ overlap   0.977  0.977  1.000  1.000  0.999  0.999  0.999  0.999  1.000  1.000
+
+
+   alpha    161    162    163    164    165    166    167    168
+    beta    161    162    163    164    165    166    167    168
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7550 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         424.932312482360           0.000000000000           0.000000000000
+           0.000000000000         424.932312482360           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    35
+           Alpha electrons :    18
+            Beta electrons :    17
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   168
+                     number of shells:    44
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ar                  1.00      125          13.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   125
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 ar      0.000000   0.000000   2.305787    0.000000   0.000000  -0.000538
+   2 ar      0.000000   0.000000  -2.305787    0.000000  -0.000000   0.000538
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.02   |       9.39   |
+                 ----------------------------------------
+                 |  WALL  |       0.02   |       9.39   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    1   -1054.58607651 -3.0D-04  0.00054  0.00054  0.03255  0.05637     73.6
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       2.44034   -0.00054
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ar                       aug-cc-pvqz               22       84   7s6p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        24
+        a1u         2
+        a2g         2
+        a2u        24
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         40
+        eu         40
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    35
+           Alpha electrons :    18
+            Beta electrons :    17
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   168
+                     number of shells:    44
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ar                  1.00      125          13.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   125
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a2u         4 a1g         5 a1g     
+     6 a2u         7 eg          8 eg          9 eu         10 eu      
+    11 a1g        12 a2u        13 a1g        14 eu         15 eu      
+    16 eg         17 eg         18 a2u        19 a1g        20 a2u     
+    21 eu         22 eu         23 a1g        24 eg         25 eg      
+    26 eu         27 eu         28 b2g     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a1g         4 a2u         5 a2u     
+     6 a1g         7 eg          8 eg          9 eu         10 eu      
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 a1g        20 a2u     
+    21 eu         22 eu         23 a1g        24 eg         25 eg      
+    26 eu         27 eu         28 b1g     
+ 
+   Time after variat. SCF:     73.9
+   Time prior to 1st pass:     73.9
+
+ Grid_pts file          = /dev/shm/ar2p.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      3        Max. recs in file   =     57370
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.07            13068462
+          Stack Space remaining (MW):       13.11            13105756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1  -1054.5860779112 -1.12D+03  5.05D-06  2.74D-06    76.7
+                                                     4.25D-06  3.29D-06
+ d= 0,ls=0.0,diis     2  -1054.5860787970 -8.86D-07  1.09D-06  8.81D-08    79.4
+                                                     1.41D-06  9.01D-08
+ d= 0,ls=0.0,diis     3  -1054.5860788540 -5.70D-08  3.38D-07  2.05D-08    82.1
+                                                     2.99D-07  2.05D-08
+ d= 0,ls=0.0,diis     4  -1054.5860788629 -8.95D-09  1.34D-07  6.29D-10    84.7
+                                                     1.78D-07  1.02D-09
+ d= 0,ls=0.0,diis     5  -1054.5860788637 -7.98D-10  2.08D-08  2.63D-11    87.4
+                                                     2.19D-08  2.05D-11
+
+
+         Total DFT energy =    -1054.586078863708
+      One electron energy =    -1584.534759275385
+           Coulomb energy =      521.254590712287
+    Exchange-Corr. energy =      -61.412032641266
+ Nuclear repulsion energy =       70.106122340656
+
+ Numeric. integr. density =       35.000000000291
+
+     Total iterative time =     13.5s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               5.0          5.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               5.0          4.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                4.0          4.0
+                     eu                4.0          4.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      4      3      6      5      8      7      9     10
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  0.732  0.732  0.809  0.809
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     15     13     14     17     16     18     19     20
+ overlap   1.000  0.999  0.998  0.808  0.808  0.818  0.818  0.998  0.999  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     24     25     26     27     29     28     30
+ overlap   0.864  0.864  0.999  0.880  0.880  0.838  0.838  1.000  1.000  0.999
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     36     38     37     39     40
+ overlap   1.000  1.000  0.997  0.998  0.828  0.828  0.836  0.836  0.997  0.823
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     46     42     43     44     45     47     48     49     50
+ overlap   0.823  0.992  0.821  0.821  1.000  1.000  0.976  1.000  1.000  0.993
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     53     52     51     55     54     56     57     58     60     59
+ overlap   0.975  0.812  0.812  1.000  1.000  0.965  0.965  1.000  0.854  0.854
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     61     62     63     64     65     66     67     68     70     69
+ overlap   0.761  0.761  1.000  1.000  1.000  0.836  0.836  1.000  0.815  0.815
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     71     72     73     74     75     77     76     78     79     80
+ overlap   0.999  1.000  1.000  0.807  0.807  0.804  0.804  1.000  1.000  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     83     82     84     85     87     86     89     88     91
+ overlap   0.999  0.819  0.819  1.000  1.000  0.988  0.988  0.773  0.773  1.000
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     90     92     93     94     95     96     97     99     98    101
+ overlap   1.000  0.999  1.000  1.000  0.939  0.939  1.000  1.000  1.000  0.999
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    100    102    103    105    104    106    107    108    111    112
+ overlap   0.999  1.000  1.000  0.978  0.978  0.808  0.808  1.000  0.889  0.889
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    113    109    110    115    114    116    117    118    119    120
+ overlap   1.000  1.000  1.000  0.835  0.835  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    121    122    124    123    126    125    127    128    130    129
+ overlap   0.848  0.848  1.000  1.000  0.833  0.833  1.000  1.000  0.806  0.806
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    132    131    138    137    133    134    135    136    141    139
+ overlap   1.000  1.000  0.957  0.957  1.000  1.000  1.000  1.000  1.000  0.813
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    140    145    144    143    142    146    147    150    149    148
+ overlap   0.813  1.000  1.000  0.944  0.944  1.000  1.000  1.000  0.805  0.805
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    152    151    154    153    156    155    158    157    159    160
+ overlap   0.885  0.885  1.000  1.000  0.890  0.890  0.917  0.917  1.000  1.000
+
+
+   alpha    161    162    163    164    165    166    167    168
+    beta    161    162    163    164    165    166    167    168
+ overlap   0.835  0.835  1.000  0.751  0.751  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7550 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         426.775710946834           0.000000000000           0.000000000000
+           0.000000000000         426.775710946834           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ Line search: 
+     step= 1.00 grad=-5.4D-06 hess= 3.0D-06 energy=  -1054.586079 mode=accept  
+ new step= 1.00                   predicted energy=  -1054.586079
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   2
+          --------
+ 
+ 
+                           Geometry "geometry" -> "ar2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ar                  18.0000     0.00000000     0.00000000     1.22281352
+    2 ar                  18.0000     0.00000000     0.00000000    -1.22281352
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ar                39.962400
+ 
+
+ Effective nuclear repulsion energy (a.u.)      70.1061223407
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ar                       aug-cc-pvqz               22       84   7s6p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        24
+        a1u         2
+        a2g         2
+        a2u        24
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         40
+        eu         40
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =  -1054.586078863708
+
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    35
+           Alpha electrons :    18
+            Beta electrons :    17
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   168
+                     number of shells:    44
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ar                  1.00      125          13.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   125
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 ar      0.000000   0.000000   2.310782    0.000000   0.000000   0.000065
+   2 ar      0.000000   0.000000  -2.310782    0.000000  -0.000000  -0.000065
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.02   |       9.47   |
+                 ----------------------------------------
+                 |  WALL  |       0.02   |       9.47   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2   -1054.58607886 -2.4D-06  0.00006  0.00006  0.00288  0.00500     97.4
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       2.44563    0.00006
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ar                       aug-cc-pvqz               22       84   7s6p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        24
+        a1u         2
+        a2g         2
+        a2u        24
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         40
+        eu         40
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    35
+           Alpha electrons :    18
+            Beta electrons :    17
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   168
+                     number of shells:    44
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ar                  1.00      125          13.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   125
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a2u         4 a1g         5 a1g     
+     6 a2u         7 eg          8 eg          9 eu         10 eu      
+    11 a1g        12 a2u        13 a1g        14 eu         15 eu      
+    16 eg         17 eg         18 a2u        19 a1g        20 a2u     
+    21 eu         22 eu         23 a1g        24 eg         25 eg      
+    26 eu         27 eu         28 b2g     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a1g         4 a2u         5 a2u     
+     6 a1g         7 eg          8 eg          9 eu         10 eu      
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 a1g        20 a2u     
+    21 eu         22 eu         23 a1g        24 eg         25 eg      
+    26 eu         27 eu         28 b1g     
+ 
+   Time after variat. SCF:     97.7
+   Time prior to 1st pass:     97.7
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.11            13105342
+          Stack Space remaining (MW):       13.11            13105756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1  -1054.5860788877 -1.12D+03  5.41D-07  3.13D-08   100.4
+                                                     4.55D-07  3.76D-08
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     2  -1054.5860788978 -1.01D-08  1.17D-07  1.02D-09   103.1
+                                                     1.50D-07  1.02D-09
+ d= 0,ls=0.0,diis     3  -1054.5860788985 -6.45D-10  3.57D-08  2.32D-10   105.7
+                                                     3.21D-08  2.38D-10
+
+
+         Total DFT energy =    -1054.586078898491
+      One electron energy =    -1584.566765212366
+           Coulomb energy =      521.270378707787
+    Exchange-Corr. energy =      -61.412112312953
+ Nuclear repulsion energy =       70.122419919042
+
+ Numeric. integr. density =       35.000000000273
+
+     Total iterative time =      8.1s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               5.0          5.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               5.0          4.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                4.0          4.0
+                     eu                4.0          4.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      4      3      6      5      7      8     10      9
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  0.846  0.846  0.802  0.802
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     15     13     14     17     16     18     19     20
+ overlap   1.000  0.999  0.998  0.849  0.849  0.923  0.923  0.998  0.999  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     22     21     23     25     24     26     27     29     28     30
+ overlap   0.725  0.725  0.999  0.939  0.939  0.957  0.957  1.000  1.000  0.999
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     36     38     37     39     40
+ overlap   1.000  1.000  0.997  0.998  0.968  0.968  0.954  0.954  0.997  0.783
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     46     43     42     44     45     47     48     49     50
+ overlap   0.783  0.992  0.997  0.997  1.000  1.000  0.976  1.000  1.000  0.993
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     53     52     51     55     54     57     56     58     60     59
+ overlap   0.975  0.997  0.997  1.000  1.000  0.991  0.991  1.000  0.994  0.994
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     62     61     63     64     65     66     67     68     70     69
+ overlap   0.990  0.990  1.000  1.000  1.000  0.997  0.997  1.000  0.823  0.823
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     71     72     73     74     75     77     76     78     79     80
+ overlap   0.999  1.000  1.000  0.995  0.995  0.818  0.818  1.000  1.000  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     84     85     86     87     88     89     91
+ overlap   0.999  0.957  0.957  1.000  1.000  1.000  1.000  0.739  0.739  1.000
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     90     92     94     93     96     95     97     99     98    101
+ overlap   1.000  0.999  1.000  1.000  0.999  0.999  1.000  1.000  1.000  0.993
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    100    102    103    104    105    106    107    108    112    111
+ overlap   0.993  1.000  1.000  0.993  0.993  0.999  0.999  1.000  0.892  0.892
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    113    109    110    114    115    116    117    118    119    120
+ overlap   1.000  1.000  1.000  0.989  0.989  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    121    122    124    123    125    126    127    128    129    130
+ overlap   0.888  0.888  1.000  1.000  0.974  0.974  1.000  1.000  1.000  1.000
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    132    131    138    137    133    134    135    136    141    140
+ overlap   1.000  1.000  0.989  0.989  1.000  1.000  1.000  1.000  1.000  0.998
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    139    145    144    143    142    146    147    150    148    149
+ overlap   0.998  1.000  1.000  0.999  0.999  1.000  1.000  1.000  0.999  0.999
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    152    151    154    153    155    156    157    158    159    160
+ overlap   0.833  0.833  1.000  1.000  0.837  0.837  0.893  0.893  1.000  1.000
+
+
+   alpha    161    162    163    164    165    166    167    168
+    beta    162    161    163    165    164    166    167    168
+ overlap   0.977  0.977  1.000  0.886  0.886  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7550 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         426.577354919307           0.000000000000           0.000000000000
+           0.000000000000         426.577354919307           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ Line search: 
+     step= 1.00 grad=-7.0D-08 hess= 3.5D-08 energy=  -1054.586079 mode=accept  
+ new step= 1.00                   predicted energy=  -1054.586079
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   3
+          --------
+ 
+ 
+                           Geometry "geometry" -> "ar2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ar                  18.0000     0.00000000     0.00000000     1.22252932
+    2 ar                  18.0000     0.00000000     0.00000000    -1.22252932
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ar                39.962400
+ 
+
+ Effective nuclear repulsion energy (a.u.)      70.1224199190
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ar                       aug-cc-pvqz               22       84   7s6p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        24
+        a1u         2
+        a2g         2
+        a2u        24
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         40
+        eu         40
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =  -1054.586078898491
+
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    35
+           Alpha electrons :    18
+            Beta electrons :    17
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   168
+                     number of shells:    44
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ar                  1.00      125          13.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   125
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 ar      0.000000   0.000000   2.310245    0.000000   0.000000   0.000000
+   2 ar      0.000000   0.000000  -2.310245    0.000000   0.000000  -0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.02   |       9.32   |
+                 ----------------------------------------
+                 |  WALL  |       0.02   |       9.33   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    3   -1054.58607890 -3.5D-08  0.00000  0.00000  0.00031  0.00054    115.6
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       2.44506    0.00000
+ 
+
+      ----------------------
+      Optimization converged
+      ----------------------
+
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    3   -1054.58607890 -3.5D-08  0.00000  0.00000  0.00031  0.00054    115.6
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       2.44506    0.00000
+ 
+ 
+ 
+                           Geometry "geometry" -> "ar2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ar                  18.0000     0.00000000     0.00000000     1.22252932
+    2 ar                  18.0000     0.00000000     0.00000000    -1.22252932
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ar                39.962400
+ 
+
+ Effective nuclear repulsion energy (a.u.)      70.1224199190
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                Final and change from initial internal coordinates
+                --------------------------------------------------
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value       Change
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       2.44506   -0.05494
+ 
+
+ Task  times  cpu:      114.9s     wall:      115.2s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ar                       aug-cc-pvqz               22       84   7s6p4d3f2g
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     1
+          No. of electrons :    17
+           Alpha electrons :     9
+            Beta electrons :     8
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    84
+                     number of shells:    22
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ar                  1.00      125           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   125
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ !! nbf/nmo/basis-name mismatch 
+           nbf=  84 nbf_file= 168
+           nmo=  84 nmo_file= 168
+           basis="ao basis" basis_file="ao basis"
+
+  Either an incorrect movecs file was 
+ specified, or linear dependence has changed,
+  or the basis name was changed. 
+
+ Loading old vectors from job with title :
+
+
+
+ 
+  Load of old vectors failed.   Forcing atomic density guess
+ 
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:        -526.81680477
+
+ Renormalizing density from      18.00 to     17
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -508.117570
+ 1-e energy   =    -687.779785
+ 2-e energy   =     179.662214
+ HOMO         =      -1.242329
+ LUMO         =      -0.143002
+ 
+   Time after variat. SCF:    116.1
+   Time prior to 1st pass:    116.1
+
+ Grid_pts file          = /dev/shm/ar2p.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      3        Max. recs in file   =     57370
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.07            13068638
+          Stack Space remaining (MW):       13.11            13106412
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -526.8390511397 -5.27D+02  9.93D-03  1.50D+00   116.4
+                                                     9.63D-03  1.52D+00
+ d= 0,ls=0.0,diis     2   -526.9598346545 -1.21D-01  2.33D-03  1.29D-01   116.7
+                                                     2.22D-03  1.23D-01
+ d= 0,ls=0.0,diis     3   -526.9745445712 -1.47D-02  1.16D-04  2.48D-04   117.1
+                                                     1.23D-04  2.94D-04
+ d= 0,ls=0.0,diis     4   -526.9746152241 -7.07D-05  1.77D-05  4.83D-06   117.4
+                                                     1.96D-05  5.94D-06
+ d= 0,ls=0.0,diis     5   -526.9746184362 -3.21D-06  1.72D-06  6.08D-08   117.8
+                                                     3.30D-06  1.17D-07
+ d= 0,ls=0.0,diis     6   -526.9746184821 -4.59D-08  4.10D-07  7.55D-10   118.1
+                                                     1.57D-07  2.19D-10
+ d= 0,ls=0.0,diis     7   -526.9746184823 -2.39D-10  4.67D-08  6.15D-12   118.5
+                                                     3.31D-08  5.33D-12
+
+
+         Total DFT energy =     -526.974618482291
+      One electron energy =     -719.513704089105
+           Coulomb energy =      223.057940546980
+    Exchange-Corr. energy =      -30.518854940166
+ Nuclear repulsion energy =        0.000000000000
+
+ Numeric. integr. density =       16.999999999999
+
+     Total iterative time =      2.3s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      5      4      6      9      7      8     10
+ overlap   1.000  1.000  1.000  0.952  0.952  0.999  0.996  0.969  0.969  0.999
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     13     11     12     18     16     17     15     14     21     19
+ overlap   0.998  0.942  0.942  0.996  0.987  0.987  0.940  0.940  0.997  0.896
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     20     26     24     25     23     22     27     30     29     28
+ overlap   0.896  0.913  0.989  0.989  0.894  0.894  0.915  0.999  0.712  0.712
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     42     38     39     36     37
+ overlap   0.991  0.991  0.998  0.998  0.999  0.997  0.996  0.996  0.913  0.913
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     40     41     43     45     44     46     47     49     48     51
+ overlap   0.998  0.998  0.998  0.990  0.990  0.980  0.980  1.000  1.000  0.961
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     50     52     53     54     56     55     57     58     59     60
+ overlap   0.961  0.999  0.992  0.992  0.726  0.726  0.992  0.992  1.000  1.000
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     61     62     63     64     71     73     72     70     69     68
+ overlap   0.999  0.999  1.000  1.000  1.000  0.983  0.983  0.998  0.998  1.000
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     67     65     66     80     78     79     74     75     76     77
+ overlap   1.000  0.719  0.719  1.000  0.996  0.996  0.983  0.983  0.998  0.998
+
+
+   alpha     81     82     83     84
+    beta     81     82     83     84
+ overlap   1.000  0.974  0.974  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7530 (Exact =     0.7500)
+ 
+
+ Task  times  cpu:        2.9s     wall:        2.9s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ar                       aug-cc-pvqz               22       84   7s6p4d3f2g
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     1
+          No. of electrons :    18
+           Alpha electrons :     9
+            Beta electrons :     9
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    84
+                     number of shells:    22
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ar                  1.00      125           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   125
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    118.6
+   Time prior to 1st pass:    118.6
+
+ Grid_pts file          = /dev/shm/ar2p.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      3        Max. recs in file   =     57370
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.07            13068638
+          Stack Space remaining (MW):       13.11            13106412
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -527.5002259865 -5.28D+02  3.72D-03  1.21D-01   119.0
+                                                     3.19D-03  8.41D-02
+ d= 0,ls=0.0,diis     2   -527.5447481701 -4.45D-02  9.45D-04  2.96D-02   119.4
+                                                     1.04D-03  3.51D-02
+ d= 0,ls=0.0,diis     3   -527.5524012787 -7.65D-03  2.22D-04  2.29D-04   119.7
+                                                     2.52D-04  4.60D-04
+ d= 0,ls=0.0,diis     4   -527.5526295216 -2.28D-04  5.74D-05  1.87D-05   120.0
+                                                     6.33D-05  1.70D-05
+ d= 0,ls=0.0,diis     5   -527.5526488087 -1.93D-05  1.14D-05  3.69D-07   120.3
+                                                     9.94D-06  3.79D-07
+ d= 0,ls=0.0,diis     6   -527.5526492896 -4.81D-07  1.83D-06  1.63D-08   120.6
+                                                     1.41D-06  4.98D-09
+ d= 0,ls=0.0,diis     7   -527.5526492999 -1.03D-08  1.53D-07  7.29D-11   120.8
+                                                     2.41D-07  2.33D-10
+ d= 0,ls=0.0,diis     8   -527.5526493002 -2.18D-10  3.36D-08  5.00D-12   121.0
+                                                     4.17D-08  5.56D-12
+
+
+         Total DFT energy =     -527.552649300155
+      One electron energy =     -728.285442465179
+           Coulomb energy =      231.627299840579
+    Exchange-Corr. energy =      -30.894506675555
+ Nuclear repulsion energy =        0.000000000000
+
+ Numeric. integr. density =       17.999999999999
+
+     Total iterative time =      2.4s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      4      5      3      6      9      8      7     12
+ overlap   1.000  1.000  0.732  0.732  1.000  1.000  0.786  0.786  1.000  1.000
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     10     13     18     16     17     14     15     19     21
+ overlap   0.787  0.787  1.000  1.000  0.985  0.985  0.985  0.985  1.000  0.872
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     20     22     27     25     26     23     24     33     34     32
+ overlap   0.872  1.000  1.000  0.991  0.991  0.996  0.996  0.884  0.884  0.992
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     30     29     28     35     37     36     38     40     39
+ overlap   0.992  0.834  0.834  1.000  1.000  0.718  0.718  1.000  1.000  1.000
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     42     50     51     48     49     46     47     45     44
+ overlap   0.996  0.996  0.949  0.949  0.996  0.996  0.996  0.996  0.853  0.853
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     43     58     57     55     56     53     54     52     59     63
+ overlap   1.000  0.901  0.901  0.866  0.866  0.992  0.992  1.000  1.000  0.905
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     64     62     61     60     72     73     71     70     68     69
+ overlap   0.905  0.968  0.968  1.000  1.000  1.000  1.000  1.000  0.972  0.972
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     66     67     65     80     79     77     78     76     75     74
+ overlap   0.980  0.980  1.000  0.996  0.996  0.994  0.994  0.955  0.955  1.000
+
+
+   alpha     81     82     83     84
+    beta     82     83     81     84
+ overlap   0.900  0.900  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.0000 (Exact =     0.0000)
+ 
+
+ Task  times  cpu:        2.5s     wall:        2.6s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls: 2264     2162     5.59e+04 1.20e+04 2070        0        0     2538     
+number of processes/call 1.18e+13 2.55e+13 1.12e+14 0.00e+00 0.00e+00
+bytes total:             7.45e+08 1.14e+08 3.44e+08 0.00e+00 0.00e+00 2.03e+04
+bytes remote:            5.33e+08 3.42e+07 2.89e+08 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 3556224 bytes
+ 
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        23	        58
+	current total bytes		         0	         0
+	maximum total bytes		    320112	  97989752
+	maximum total K-bytes		       321	     97990
+	maximum total M-bytes		         1	        98
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+        J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+     Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:      120.4s     wall:      121.0s
diff --git a/QA/tests/dft_he2+/dft_he2+.nw b/QA/tests/dft_he2+/dft_he2+.nw
index 97b4bf5472c..057f1bc33a1 100644
--- a/QA/tests/dft_he2+/dft_he2+.nw
+++ b/QA/tests/dft_he2+/dft_he2+.nw
@@ -75,12 +75,12 @@ end
 
 task dft gradient
 
-title "XC ft97 "
-dft
-XC ft97
-end
-
-task dft gradient
+#title "XC ft97 "
+#dft
+#XC ft97
+#end
+#
+#task dft gradient
 
 title "XC BOP "
 dft
diff --git a/QA/tests/dft_he2+/dft_he2+.out b/QA/tests/dft_he2+/dft_he2+.out
index da3762fac95..3826bef0aff 100644
--- a/QA/tests/dft_he2+/dft_he2+.out
+++ b/QA/tests/dft_he2+/dft_he2+.out
@@ -1,5 +1,4 @@
  argument  1 = /Users/edo/nwchem/nwchem/QA/tests/dft_he2+/dft_he2+.nw
-  NWChem w/ OpenMP: maximum threads =    1
 
 
 
@@ -38,6 +37,7 @@ end
 task dft gradient
 
 title "he2+ hcth147 functional"
+set dft:use_hcth147 t
 dft
 XC hcth147
 end
@@ -80,12 +80,12 @@ end
 
 task dft gradient
 
-title "XC ft97 "
-dft
-XC ft97
-end
-
-task dft gradient
+#title "XC ft97 "
+#dft
+#XC ft97
+#end
+#
+#task dft gradient
 
 title "XC BOP "
 dft
@@ -149,14 +149,14 @@ task dft gradient
 
     hostname        = WE40672
     program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
-    date            = Thu Jan  7 17:39:27 2021
+    date            = Thu Jul 29 10:13:40 2021
 
-    compiled        = Thu_Jan_07_17:30:55_2021
+    compiled        = Wed_Jul_28_19:18:58_2021
     source          = /Users/edo/nwchem/nwchem
     nwchem branch   = 7.0.0
-    nwchem revision = 89f931c57
+    nwchem revision = nwchem_on_git-2706-g6b694a93b3
     ga revision     = 5.8.0
-    use scalapack   = T
+    use scalapack   = F
     input           = /Users/edo/nwchem/nwchem/QA/tests/dft_he2+/dft_he2+.nw
     prefix          = he2+.
     data base       = ./he2+.db
@@ -169,10 +169,10 @@ task dft gradient
            Memory information
            ------------------
 
-    heap     =   50972440 doubles =    388.9 Mbytes
-    stack    =   50972441 doubles =    388.9 Mbytes
-    global   =   29127111 doubles =    222.2 Mbytes (distinct from heap & stack)
-    total    =  131071992 doubles =   1000.0 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
@@ -328,7 +328,7 @@ task dft gradient
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -368,7 +368,7 @@ task dft gradient
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -443,8 +443,8 @@ task dft gradient
           Maximum number of 3-center 2e- integrals is:            2600.
             This is reduced with Schwarz screening to:            1950.
             Incore requires a per proc buffer size of:            1951.
-          Minimum dble words available (all nodes) is:       101943188
-                   This is reduced (for later use) to:       101784404
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26053916
                       proc 0 Suggested buffer size is:            1951
                          Max Suggested buffer size is:            1951
                               no. integral batches is:            1000
@@ -459,22 +459,18 @@ task dft gradient
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       30.51            30512000
-          Stack Space remaining (MW):       50.97            50969228
+           Heap Space remaining (MW):        6.70             6703476
+          Stack Space remaining (MW):       13.10            13103988
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0324812602 -6.86D+00  3.49D-02  2.52D-02     0.1
+ d= 0,ls=0.0,diis     1     -5.0324812602 -6.86D+00  3.49D-02  2.52D-02     0.2
                                                      3.35D-03  1.13D-03
- d= 0,ls=0.0,diis     2     -5.0401915951 -7.71D-03  2.39D-03  2.80D-04     0.1
+ d= 0,ls=0.0,diis     2     -5.0401915951 -7.71D-03  2.39D-03  2.80D-04     0.2
                                                      1.64D-03  3.46D-04
- d= 0,ls=0.0,diis     3     -5.0403830142 -1.91D-04  2.95D-04  1.63D-06     0.1
+ d= 0,ls=0.0,diis     3     -5.0403830142 -1.91D-04  2.95D-04  1.63D-06     0.2
                                                      2.81D-05  4.70D-08
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-  Symmetry fudging
- d= 0,ls=0.0,diis     4     -5.0403835616 -5.47D-07  8.22D-07  2.32D-11     0.2
+ d= 0,ls=0.0,diis     4     -5.0403835616 -5.47D-07  8.22D-07  2.32D-11     0.3
                                                      2.20D-07  8.19D-12
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
@@ -484,7 +480,7 @@ task dft gradient
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     5     -5.0403835616 -9.22D-12  1.37D-08  1.08D-15     0.2
+ d= 0,ls=0.0,diis     5     -5.0403835616 -9.20D-12  1.37D-08  1.08D-15     0.3
                                                      3.31D-09  1.37D-15
 
 
@@ -515,33 +511,33 @@ task dft gradient
                     ------------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.373582D+00  Symmetry=a1
-              MO Center= -6.4D-32,  1.1D-15,  6.8D-17, r^2= 5.5D-01
+              MO Center= -1.2D-31, -1.2D-15,  7.0D-17, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.601389  1 He s                  6      0.601389  2 He s          
      2      0.064647  1 He s                  7      0.064647  2 He s          
 
  Vector    2  Occ=1.000000D+00  E=-1.118796D+00  Symmetry=b2
-              MO Center= -4.4D-21, -9.0D-16,  8.3D-17, r^2= 6.5D-01
+              MO Center=  1.9D-20,  1.5D-15,  7.8D-17, r^2= 6.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.696184  1 He s                  6     -0.696184  2 He s          
      2      0.147031  1 He s                  7     -0.147031  2 He s          
 
  Vector    3  Occ=0.000000D+00  E=-1.637941D-01  Symmetry=a1
-              MO Center=  3.9D-47,  7.8D-18,  4.5D-15, r^2= 2.1D+00
+              MO Center=  1.9D-47,  7.8D-18,  4.4D-15, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    4  Occ=0.000000D+00  E=-1.637941D-01  Symmetry=b1
-              MO Center=  9.0D-32,  5.7D-20,  6.6D-49, r^2= 2.1D+00
+              MO Center=  1.3D-31,  1.1D-17,  1.2D-49, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    5  Occ=0.000000D+00  E=-4.905715D-02  Symmetry=a1
-              MO Center=  6.3D-34, -9.4D-16,  2.4D-15, r^2= 3.1D+00
+              MO Center=  7.6D-34,  3.9D-16,  2.3D-15, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.682762  1 He py                 9     -0.682762  2 He py         
@@ -549,7 +545,7 @@ task dft gradient
      1     -0.274343  1 He s                  6     -0.274343  2 He s          
 
  Vector    6  Occ=0.000000D+00  E=-2.381552D-02  Symmetry=b2
-              MO Center= -7.1D-37,  1.2D-15, -1.2D-14, r^2= 3.5D+00
+              MO Center= -1.2D-35, -6.8D-17, -1.1D-14, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.675959  1 He s                  7     -1.675959  2 He s          
@@ -557,19 +553,19 @@ task dft gradient
      1      0.327631  1 He s                  6     -0.327631  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 7.384174D-02  Symmetry=b2
-              MO Center= -6.6D-23,  4.3D-17,  1.3D-14, r^2= 2.9D+00
+              MO Center=  1.9D-24,  4.3D-17,  1.1D-14, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    8  Occ=0.000000D+00  E= 7.384174D-02  Symmetry=a2
-              MO Center=  5.3D-21, -1.9D-17,  2.6D-29, r^2= 2.9D+00
+              MO Center= -2.9D-20,  1.1D-18,  4.8D-30, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    9  Occ=0.000000D+00  E= 1.808215D-01  Symmetry=a1
-              MO Center=  3.1D-33,  5.0D-17, -6.9D-15, r^2= 1.4D+00
+              MO Center= -3.1D-34, -4.6D-16, -6.8D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.685191  1 He s                  6      0.685191  2 He s          
@@ -577,7 +573,7 @@ task dft gradient
      2     -0.481482  1 He s                  7     -0.481482  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.145825D-01  Symmetry=b2
-              MO Center= -8.1D-22,  1.2D-15, -1.5D-15, r^2= 2.6D+00
+              MO Center=  1.0D-20, -7.0D-16, -8.7D-16, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.281085  1 He s                  7     -6.281085  2 He s          
@@ -589,7 +585,7 @@ task dft gradient
                      -----------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.265415D+00  Symmetry=a1
-              MO Center= -8.9D-32, -9.3D-16,  3.6D-16, r^2= 5.7D-01
+              MO Center= -3.7D-34, -2.5D-17,  3.6D-16, r^2= 5.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.569135  1 He s                  6      0.569135  2 He s          
@@ -597,7 +593,7 @@ task dft gradient
      4     -0.028745  1 He py                 9      0.028745  2 He py         
 
  Vector    2  Occ=0.000000D+00  E=-9.868974D-01  Symmetry=b2
-              MO Center= -3.0D-29,  1.2D-15,  5.3D-16, r^2= 6.9D-01
+              MO Center=  1.4D-28, -2.7D-16,  5.1D-16, r^2= 6.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.665089  1 He s                  6     -0.665089  2 He s          
@@ -605,19 +601,19 @@ task dft gradient
      4     -0.030454  1 He py                 9     -0.030454  2 He py         
 
  Vector    3  Occ=0.000000D+00  E=-1.509704D-01  Symmetry=b1
-              MO Center=  8.4D-32,  1.1D-17,  6.6D-50, r^2= 2.1D+00
+              MO Center= -4.4D-32,  1.1D-17,  4.9D-47, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.509704D-01  Symmetry=a1
-              MO Center= -1.4D-61,  7.8D-18,  2.2D-14, r^2= 2.1D+00
+              MO Center= -3.7D-60,  7.8D-18,  2.1D-14, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E=-6.107728D-03  Symmetry=a1
-              MO Center= -2.9D-35, -2.6D-15, -2.4D-14, r^2= 3.1D+00
+              MO Center=  2.5D-33, -4.2D-15, -2.4D-14, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.697702  1 He py                 9     -0.697702  2 He py         
@@ -625,7 +621,7 @@ task dft gradient
      1     -0.263421  1 He s                  6     -0.263421  2 He s          
 
  Vector    6  Occ=0.000000D+00  E= 3.713832D-02  Symmetry=b2
-              MO Center= -3.8D-26,  2.0D-15,  1.9D-13, r^2= 3.4D+00
+              MO Center=  1.5D-27,  4.2D-15,  2.0D-13, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4     -1.559111  1 He py                 9     -1.559111  2 He py         
@@ -633,19 +629,19 @@ task dft gradient
      1      0.365488  1 He s                  6     -0.365488  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 9.932024D-02  Symmetry=a2
-              MO Center=  3.8D-26,  1.1D-18,  2.7D-64, r^2= 2.9D+00
+              MO Center= -1.6D-27,  1.1D-18,  4.5D-67, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 9.932024D-02  Symmetry=b2
-              MO Center= -4.8D-68, -1.9D-17, -2.1D-13, r^2= 2.9D+00
+              MO Center= -6.7D-69, -1.9D-17, -2.1D-13, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 2.227341D-01  Symmetry=a1
-              MO Center=  3.0D-34, -7.0D-16,  2.5D-15, r^2= 1.3D+00
+              MO Center=  4.4D-33,  2.0D-15,  2.6D-15, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.716320  1 He s                  6      0.716320  2 He s          
@@ -653,7 +649,7 @@ task dft gradient
      2     -0.496050  1 He s                  7     -0.496050  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.701031D-01  Symmetry=b2
-              MO Center= -1.5D-42,  2.0D-15,  1.2D-14, r^2= 2.6D+00
+              MO Center=  7.2D-44, -2.5D-15,  1.3D-14, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.309866  1 He s                  7     -6.309866  2 He s          
@@ -701,7 +697,7 @@ task dft gradient
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
      2   0 2 0      0.415981     -3.068654     -1.320589      4.805224
-     2   0 1 1     -0.000000     -0.000000      0.000000      0.000000
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
      2   0 0 2     -0.946344     -0.593661     -0.352683      0.000000
 
 
@@ -716,7 +712,7 @@ task dft gradient
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -756,7 +752,7 @@ task dft gradient
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -800,7 +796,7 @@ task dft gradient
                  |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
 
- Task  times  cpu:        0.2s     wall:        0.2s
+ Task  times  cpu:        0.3s     wall:        0.3s
 
 
                                 NWChem Input Module
@@ -847,7 +843,7 @@ task dft gradient
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -887,7 +883,7 @@ task dft gradient
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -929,22 +925,22 @@ he2+ hcth functional
      1 a1          2 b2          3 b1          4 a1          5 a1      
      6 b2          7 a2          8 b2          9 a1         10 b2      
 
-   Time after variat. SCF:      0.2
+   Time after variat. SCF:      0.3
 
       3 Center 2 Electron Integral Information
       ----------------------------------------
           Maximum number of 3-center 2e- integrals is:            2600.
             This is reduced with Schwarz screening to:            1950.
             Incore requires a per proc buffer size of:            1951.
-          Minimum dble words available (all nodes) is:       101943188
-                   This is reduced (for later use) to:       101767044
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
                       proc 0 Suggested buffer size is:            1951
                          Max Suggested buffer size is:            1951
                               no. integral batches is:            1000
 
            0.002 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      0.2
+   Time prior to 1st pass:      0.3
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
@@ -958,7 +954,7 @@ he2+ hcth functional
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
@@ -966,12 +962,12 @@ he2+ hcth functional
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       30.51            30512000
-          Stack Space remaining (MW):       50.97            50969228
+           Heap Space remaining (MW):        6.70             6703476
+          Stack Space remaining (MW):       13.10            13103988
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0407366642 -6.87D+00  8.43D-04  1.96D-05     0.2
+ d= 0,ls=0.0,diis     1     -5.0407366642 -6.87D+00  8.43D-04  1.96D-05     0.4
                                                      4.42D-04  2.00D-05
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
@@ -980,6 +976,12 @@ he2+ hcth functional
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -5.0407482120 -1.15D-05  1.34D-04  6.55D-07     0.4
+                                                     4.25D-05  2.39D-07
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
@@ -987,8 +989,6 @@ he2+ hcth functional
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     2     -5.0407482120 -1.15D-05  1.34D-04  6.55D-07     0.3
-                                                     4.25D-05  2.39D-07
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
@@ -996,6 +996,12 @@ he2+ hcth functional
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
+ d= 0,ls=0.0,diis     3     -5.0407484814 -2.69D-07  2.50D-06  2.66D-10     0.4
+                                                     2.93D-06  1.01D-09
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
@@ -1003,15 +1009,23 @@ he2+ hcth functional
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     3     -5.0407484814 -2.69D-07  2.50D-06  2.66D-10     0.3
-                                                     2.93D-06  1.01D-09
- d= 0,ls=0.0,diis     4     -5.0407484818 -4.06D-10  1.22D-07  3.76D-13     0.3
+ d= 0,ls=0.0,diis     4     -5.0407484818 -4.06D-10  1.22D-07  3.76D-13     0.5
                                                      3.91D-08  1.12D-13
 
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     5     -5.0407484818 -1.82D-13  5.60D-10  1.06D-18     0.3
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     5     -5.0407484818 -1.85D-13  5.60D-10  1.06D-18     0.5
                                                      8.93D-11  1.10D-18
 
 
@@ -1042,33 +1056,33 @@ he2+ hcth functional
                     ------------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.377211D+00  Symmetry=a1
-              MO Center=  4.9D-34, -1.0D-16, -8.9D-18, r^2= 5.5D-01
+              MO Center=  1.0D-31, -6.4D-16, -3.6D-18, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.600230  1 He s                  6      0.600230  2 He s          
      2      0.065500  1 He s                  7      0.065500  2 He s          
 
  Vector    2  Occ=1.000000D+00  E=-1.121570D+00  Symmetry=b2
-              MO Center=  3.2D-20,  8.5D-17, -3.8D-17, r^2= 6.5D-01
+              MO Center= -2.1D-26,  6.4D-16, -3.0D-17, r^2= 6.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.695744  1 He s                  6     -0.695744  2 He s          
      2      0.149913  1 He s                  7     -0.149913  2 He s          
 
  Vector    3  Occ=0.000000D+00  E=-1.675133D-01  Symmetry=b1
-              MO Center= -4.9D-17,  1.1D-17, -1.2D-26, r^2= 2.1D+00
+              MO Center= -1.0D-31,  1.1D-17, -2.2D-54, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.675133D-01  Symmetry=a1
-              MO Center=  1.4D-24, -6.5D-18, -5.5D-15, r^2= 2.1D+00
+              MO Center= -3.1D-62, -6.5D-18, -5.5D-15, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E=-4.960999D-02  Symmetry=a1
-              MO Center=  9.9D-17, -1.1D-14,  2.9D-15, r^2= 3.1D+00
+              MO Center= -2.7D-35,  2.3D-16,  2.8D-15, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.681829  1 He py                 9     -0.681829  2 He py         
@@ -1076,7 +1090,7 @@ he2+ hcth functional
      1     -0.275614  1 He s                  6     -0.275614  2 He s          
 
  Vector    6  Occ=0.000000D+00  E=-2.267408D-02  Symmetry=b2
-              MO Center=  2.6D-17,  1.2D-14, -5.8D-15, r^2= 3.5D+00
+              MO Center=  1.0D-41,  2.9D-16, -5.3D-15, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.639831  1 He s                  7     -1.639831  2 He s          
@@ -1084,19 +1098,19 @@ he2+ hcth functional
      1      0.331817  1 He s                  6     -0.331817  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 7.506442D-02  Symmetry=a2
-              MO Center= -2.6D-17,  1.1D-18, -1.1D-38, r^2= 2.9D+00
+              MO Center=  2.1D-26,  1.1D-18, -7.7D-68, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 7.506442D-02  Symmetry=b2
-              MO Center= -1.6D-47,  4.3D-17,  5.0D-15, r^2= 2.9D+00
+              MO Center= -1.3D-71,  4.3D-17,  4.1D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 1.713011D-01  Symmetry=a1
-              MO Center= -5.0D-17, -2.0D-16,  2.6D-15, r^2= 1.4D+00
+              MO Center= -1.0D-34,  6.8D-16,  2.6D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.685696  1 He s                  6      0.685696  2 He s          
@@ -1104,7 +1118,7 @@ he2+ hcth functional
      2     -0.480246  1 He s                  7     -0.480246  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.131178D-01  Symmetry=b2
-              MO Center= -8.2D-33, -2.8D-17,  8.8D-16, r^2= 2.6D+00
+              MO Center= -1.4D-43, -1.7D-15,  1.2D-15, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.290546  1 He s                  7     -6.290546  2 He s          
@@ -1116,7 +1130,7 @@ he2+ hcth functional
                      -----------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.269399D+00  Symmetry=a1
-              MO Center= -2.0D-32, -4.6D-16,  7.8D-17, r^2= 5.7D-01
+              MO Center=  7.4D-32,  1.1D-15,  8.1D-17, r^2= 5.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.567622  1 He s                  6      0.567622  2 He s          
@@ -1124,27 +1138,27 @@ he2+ hcth functional
      4     -0.028897  1 He py                 9      0.028897  2 He py         
 
  Vector    2  Occ=0.000000D+00  E=-9.905067D-01  Symmetry=b2
-              MO Center=  1.2D-21,  3.0D-16,  3.8D-17, r^2= 6.9D-01
+              MO Center=  4.8D-22, -1.2D-15,  5.9D-17, r^2= 6.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.663366  1 He s                  6     -0.663366  2 He s          
      2      0.281033  1 He s                  7     -0.281033  2 He s          
      4     -0.037070  1 He py                 9     -0.037070  2 He py         
 
- Vector    3  Occ=0.000000D+00  E=-1.530861D-01  Symmetry=b1
-              MO Center= -3.8D-17,  9.2D-18, -1.1D-25, r^2= 2.1D+00
+ Vector    3  Occ=0.000000D+00  E=-1.530861D-01  Symmetry=a1
+              MO Center= -1.2D-47,  4.1D-18,  4.6D-15, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.551445  1 He px                 8      0.551445  2 He px         
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
 
- Vector    4  Occ=0.000000D+00  E=-1.530861D-01  Symmetry=a1
-              MO Center= -1.4D-23, -6.5D-18,  4.8D-15, r^2= 2.1D+00
+ Vector    4  Occ=0.000000D+00  E=-1.530861D-01  Symmetry=b1
+              MO Center= -9.7D-32, -3.6D-18,  1.7D-49, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.551445  1 He pz                10      0.551445  2 He pz         
+     3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    5  Occ=0.000000D+00  E= 6.205821D-03  Symmetry=a1
-              MO Center=  4.1D-18,  3.4D-16, -2.5D-15, r^2= 3.1D+00
+              MO Center= -2.1D-33, -3.7D-15, -2.4D-15, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.688924  1 He py                 9     -0.688924  2 He py         
@@ -1152,7 +1166,7 @@ he2+ hcth functional
      1     -0.276332  1 He s                  6     -0.276332  2 He s          
 
  Vector    6  Occ=0.000000D+00  E= 5.509010D-02  Symmetry=b2
-              MO Center=  1.2D-32, -3.6D-16,  1.4D-14, r^2= 3.4D+00
+              MO Center=  1.1D-16,  5.4D-15,  1.2D-14, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4     -1.478704  1 He py                 9     -1.478704  2 He py         
@@ -1160,19 +1174,19 @@ he2+ hcth functional
      1      0.383882  1 He s                  6     -0.383882  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 1.059315D-01  Symmetry=a2
-              MO Center= -1.2D-21,  1.1D-18,  3.1D-40, r^2= 2.9D+00
+              MO Center= -1.1D-16,  1.1D-18,  1.4D-46, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 1.059315D-01  Symmetry=b2
-              MO Center= -1.6D-49,  4.3D-17, -1.3D-14, r^2= 2.9D+00
+              MO Center= -3.6D-60,  4.3D-17, -9.7D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 2.163895D-01  Symmetry=a1
-              MO Center=  3.4D-17,  9.6D-16, -2.4D-15, r^2= 1.4D+00
+              MO Center= -4.5D-33,  1.3D-15, -2.3D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.712646  1 He s                  6      0.712646  2 He s          
@@ -1180,7 +1194,7 @@ he2+ hcth functional
      2     -0.485130  1 He s                  7     -0.485130  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.755159D-01  Symmetry=b2
-              MO Center= -8.2D-33, -3.8D-16, -1.5D-15, r^2= 2.7D+00
+              MO Center= -3.3D-33, -2.8D-15, -2.1D-15, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.346932  1 He s                  7     -6.346932  2 He s          
@@ -1193,7 +1207,7 @@ he2+ hcth functional
 
 
    alpha      1      2      3      4      5      6      7      8      9     10
-    beta      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      4      3      5      6      7      8      9     10
  overlap   0.999  0.999  1.000  1.000  1.000  0.999  1.000  1.000  0.999  0.999
 
 
@@ -1221,14 +1235,14 @@ he2+ hcth functional
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000     -0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
      1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
 
      2   2 0 0     -0.950084     -0.595434     -0.354650      0.000000
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
      2   0 2 0      0.416186     -3.067977     -1.321062      4.805224
-     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
      2   0 0 2     -0.950084     -0.595434     -0.354650      0.000000
 
 
@@ -1243,7 +1257,7 @@ he2+ hcth functional
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -1283,7 +1297,7 @@ he2+ hcth functional
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -1327,7 +1341,7 @@ he2+ hcth functional
                  |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
 
- Task  times  cpu:        0.1s     wall:        0.1s
+ Task  times  cpu:        0.2s     wall:        0.2s
 
 
                                 NWChem Input Module
@@ -1374,7 +1388,7 @@ he2+ hcth functional
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -1414,7 +1428,7 @@ he2+ hcth functional
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -1453,25 +1467,25 @@ he2+ hcth147 functional
 
   Orbital symmetries:
 
-     1 a1          2 b2          3 b1          4 a1          5 a1      
+     1 a1          2 b2          3 a1          4 b1          5 a1      
      6 b2          7 a2          8 b2          9 a1         10 b2      
 
-   Time after variat. SCF:      0.4
+   Time after variat. SCF:      0.5
 
       3 Center 2 Electron Integral Information
       ----------------------------------------
           Maximum number of 3-center 2e- integrals is:            2600.
             This is reduced with Schwarz screening to:            1950.
             Incore requires a per proc buffer size of:            1951.
-          Minimum dble words available (all nodes) is:       101943188
-                   This is reduced (for later use) to:       101767044
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
                       proc 0 Suggested buffer size is:            1951
                          Max Suggested buffer size is:            1951
                               no. integral batches is:            1000
 
            0.002 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      0.4
+   Time prior to 1st pass:      0.5
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
@@ -1489,16 +1503,13 @@ he2+ hcth147 functional
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       30.51            30512000
-          Stack Space remaining (MW):       50.97            50969228
+           Heap Space remaining (MW):        6.70             6703476
+          Stack Space remaining (MW):       13.10            13103988
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0433032379 -6.87D+00  5.68D-05  9.10D-08     0.4
+ d= 0,ls=0.0,diis     1     -5.0433032379 -6.87D+00  5.68D-05  9.10D-08     0.6
                                                      2.37D-05  5.81D-08
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
@@ -1514,7 +1525,7 @@ he2+ hcth147 functional
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     2     -5.0433032810 -4.31D-08  8.78D-06  2.89D-09     0.4
+ d= 0,ls=0.0,diis     2     -5.0433032810 -4.31D-08  8.78D-06  2.89D-09     0.6
                                                      3.30D-06  1.53D-09
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
@@ -1524,13 +1535,13 @@ he2+ hcth147 functional
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     3     -5.0433032823 -1.33D-09  2.67D-08  2.54D-15     0.4
+ d= 0,ls=0.0,diis     3     -5.0433032823 -1.33D-09  2.67D-08  2.54D-15     0.6
                                                      1.89D-08  4.38D-14
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
@@ -1539,15 +1550,15 @@ he2+ hcth147 functional
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
-  Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     4     -5.0433032823 -2.31D-14  1.77D-09  2.75D-17     0.4
+  Symmetry fudging
+ d= 0,ls=0.0,diis     4     -5.0433032823 -1.95D-14  1.77D-09  2.75D-17     0.6
                                                      4.72D-10  2.23D-17
 
 
-         Total DFT energy =       -5.043303282281
+         Total DFT energy =       -5.043303282280
       One electron energy =       -8.749941885956
            Coulomb energy =        3.566885549576
     Exchange-Corr. energy =       -1.684996080382
@@ -1574,33 +1585,33 @@ he2+ hcth147 functional
                     ------------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.378044D+00  Symmetry=a1
-              MO Center= -5.9D-27, -6.6D-17, -1.5D-17, r^2= 5.5D-01
+              MO Center=  2.5D-33, -6.6D-16, -8.2D-18, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.600293  1 He s                  6      0.600293  2 He s          
      2      0.065438  1 He s                  7      0.065438  2 He s          
 
  Vector    2  Occ=1.000000D+00  E=-1.122436D+00  Symmetry=b2
-              MO Center= -1.8D-21, -1.1D-16, -4.8D-17, r^2= 6.5D-01
+              MO Center=  4.2D-26,  5.3D-16, -2.5D-17, r^2= 6.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.695808  1 He s                  6     -0.695808  2 He s          
      2      0.149705  1 He s                  7     -0.149705  2 He s          
 
  Vector    3  Occ=0.000000D+00  E=-1.679750D-01  Symmetry=b1
-              MO Center= -6.4D-17,  5.5D-18,  3.5D-25, r^2= 2.1D+00
+              MO Center= -2.4D-33, -3.6D-18, -8.8D-55, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.679750D-01  Symmetry=a1
-              MO Center= -2.8D-23,  7.8D-18, -5.2D-15, r^2= 2.1D+00
+              MO Center=  3.2D-62, -6.5D-18, -5.3D-15, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E=-5.008470D-02  Symmetry=a1
-              MO Center=  1.2D-16,  2.8D-15,  2.7D-15, r^2= 3.1D+00
+              MO Center= -2.9D-35, -3.9D-17,  2.8D-15, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.681725  1 He py                 9     -0.681725  2 He py         
@@ -1608,7 +1619,7 @@ he2+ hcth147 functional
      1     -0.275724  1 He s                  6     -0.275724  2 He s          
 
  Vector    6  Occ=0.000000D+00  E=-2.312050D-02  Symmetry=b2
-              MO Center= -2.9D-33, -3.2D-15, -4.7D-15, r^2= 3.5D+00
+              MO Center=  4.8D-41, -1.5D-16, -5.9D-15, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.638600  1 He s                  7     -1.638600  2 He s          
@@ -1616,19 +1627,19 @@ he2+ hcth147 functional
      1      0.331897  1 He s                  6     -0.331897  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 7.463251D-02  Symmetry=a2
-              MO Center=  1.8D-21,  1.1D-18,  1.3D-40, r^2= 2.9D+00
+              MO Center= -4.2D-26,  1.1D-18, -2.7D-67, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 7.463251D-02  Symmetry=b2
-              MO Center=  6.1D-50,  4.3D-17,  3.5D-15, r^2= 2.9D+00
+              MO Center= -2.8D-71, -6.0D-18,  5.0D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 1.706950D-01  Symmetry=a1
-              MO Center= -5.6D-17,  4.5D-16,  2.5D-15, r^2= 1.4D+00
+              MO Center=  5.1D-35, -5.7D-17,  2.5D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.685597  1 He s                  6      0.685597  2 He s          
@@ -1636,7 +1647,7 @@ he2+ hcth147 functional
      2     -0.480126  1 He s                  7     -0.480126  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.125838D-01  Symmetry=b2
-              MO Center= -1.3D-32, -3.3D-16,  1.2D-15, r^2= 2.6D+00
+              MO Center=  8.2D-35,  1.7D-15,  8.8D-16, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.290871  1 He s                  7     -6.290871  2 He s          
@@ -1648,7 +1659,7 @@ he2+ hcth147 functional
                      -----------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.270196D+00  Symmetry=a1
-              MO Center= -3.1D-32,  5.0D-16,  8.4D-17, r^2= 5.7D-01
+              MO Center=  0.0D+00, -3.1D-17,  8.8D-17, r^2= 5.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.567699  1 He s                  6      0.567699  2 He s          
@@ -1656,7 +1667,7 @@ he2+ hcth147 functional
      4     -0.028885  1 He py                 9      0.028885  2 He py         
 
  Vector    2  Occ=0.000000D+00  E=-9.913420D-01  Symmetry=b2
-              MO Center= -5.3D-22, -4.7D-16,  5.0D-17, r^2= 6.9D-01
+              MO Center= -8.3D-23,  2.5D-16,  6.5D-17, r^2= 6.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.663450  1 He s                  6     -0.663450  2 He s          
@@ -1664,19 +1675,19 @@ he2+ hcth147 functional
      4     -0.037057  1 He py                 9     -0.037057  2 He py         
 
  Vector    3  Occ=0.000000D+00  E=-1.535273D-01  Symmetry=b1
-              MO Center=  4.3D-32,  1.1D-17,  2.6D-50, r^2= 2.1D+00
+              MO Center= -2.6D-34,  5.7D-20,  8.0D-52, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.535273D-01  Symmetry=a1
-              MO Center= -3.1D-53, -6.5D-18,  4.7D-15, r^2= 2.1D+00
+              MO Center= -4.9D-59,  7.8D-18,  4.6D-15, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E= 5.835609D-03  Symmetry=a1
-              MO Center=  4.0D-34,  2.9D-17, -2.5D-15, r^2= 3.1D+00
+              MO Center= -4.9D-34, -1.6D-15, -2.4D-15, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.688777  1 He py                 9     -0.688777  2 He py         
@@ -1684,7 +1695,7 @@ he2+ hcth147 functional
      1     -0.276504  1 He s                  6     -0.276504  2 He s          
 
  Vector    6  Occ=0.000000D+00  E= 5.473444D-02  Symmetry=b2
-              MO Center= -4.6D-38,  7.2D-16,  1.7D-14, r^2= 3.4D+00
+              MO Center=  6.0D-17,  1.9D-15,  1.5D-14, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4     -1.477880  1 He py                 9     -1.477880  2 He py         
@@ -1692,19 +1703,19 @@ he2+ hcth147 functional
      1      0.383989  1 He s                  6     -0.383989  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 1.055602D-01  Symmetry=a2
-              MO Center=  5.3D-22,  1.1D-18,  6.6D-59, r^2= 2.9D+00
+              MO Center= -6.0D-17,  1.1D-18,  5.1D-47, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 1.055602D-01  Symmetry=b2
-              MO Center=  9.7D-67,  4.3D-17, -1.6D-14, r^2= 2.9D+00
+              MO Center=  3.7D-60,  4.3D-17, -1.4D-14, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 2.157893D-01  Symmetry=a1
-              MO Center= -4.5D-35, -1.5D-15, -2.3D-15, r^2= 1.4D+00
+              MO Center=  5.9D-35, -3.0D-16, -2.3D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.712518  1 He s                  6      0.712518  2 He s          
@@ -1712,7 +1723,7 @@ he2+ hcth147 functional
      2     -0.484962  1 He s                  7     -0.484962  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.750487D-01  Symmetry=b2
-              MO Center= -8.1D-40,  4.5D-16, -1.1D-15, r^2= 2.7D+00
+              MO Center=  2.0D-33, -1.4D-15, -1.4D-15, r^2= 2.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.347309  1 He s                  7     -6.347309  2 He s          
@@ -1753,14 +1764,14 @@ he2+ hcth147 functional
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000     -0.000000      0.000000
      1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
 
      2   2 0 0     -0.949841     -0.595292     -0.354549      0.000000
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
      2   0 2 0      0.416381     -3.067796     -1.321048      4.805224
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
      2   0 0 2     -0.949841     -0.595292     -0.354549      0.000000
 
 
@@ -1775,7 +1786,7 @@ he2+ hcth147 functional
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -1815,7 +1826,7 @@ he2+ hcth147 functional
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -1859,7 +1870,7 @@ he2+ hcth147 functional
                  |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
 
- Task  times  cpu:        0.1s     wall:        0.1s
+ Task  times  cpu:        0.2s     wall:        0.2s
 
 
                                 NWChem Input Module
@@ -1906,7 +1917,7 @@ he2+ hcth147 functional
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -1947,7 +1958,7 @@ he2+ hcth147 functional
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -1989,22 +2000,22 @@ he2+ hcth147@tz2p functional
      1 a1          2 b2          3 b1          4 a1          5 a1      
      6 b2          7 a2          8 b2          9 a1         10 b2      
 
-   Time after variat. SCF:      0.5
+   Time after variat. SCF:      0.7
 
       3 Center 2 Electron Integral Information
       ----------------------------------------
           Maximum number of 3-center 2e- integrals is:            2600.
             This is reduced with Schwarz screening to:            1950.
             Incore requires a per proc buffer size of:            1951.
-          Minimum dble words available (all nodes) is:       101943188
-                   This is reduced (for later use) to:       101767044
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
                       proc 0 Suggested buffer size is:            1951
                          Max Suggested buffer size is:            1951
                               no. integral batches is:            1000
 
            0.002 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      0.5
+   Time prior to 1st pass:      0.7
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
@@ -2022,19 +2033,16 @@ he2+ hcth147@tz2p functional
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       30.51            30512000
-          Stack Space remaining (MW):       50.97            50969228
+           Heap Space remaining (MW):        6.70             6703476
+          Stack Space remaining (MW):       13.10            13103988
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0144000344 -6.84D+00  1.61D-03  4.68D-05     0.5
+ d= 0,ls=0.0,diis     1     -5.0144000344 -6.84D+00  1.61D-03  4.68D-05     0.7
                                                      1.74D-03  4.10D-04
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
 
@@ -2047,46 +2055,43 @@ he2+ hcth147@tz2p functional
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     2     -5.0145611120 -1.61D-04  3.56D-04  3.82D-06     0.5
+ d= 0,ls=0.0,diis     2     -5.0145611120 -1.61D-04  3.56D-04  3.82D-06     0.7
                                                      1.58D-04  2.81D-06
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
-
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
+  Symmetry fudging
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     3     -5.0145635340 -2.42D-06  5.32D-06  2.00D-10     0.5
-                                                     1.55D-05  2.63D-08
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
-  Symmetry fudging
+ d= 0,ls=0.0,diis     3     -5.0145635340 -2.42D-06  5.32D-06  2.00D-10     0.8
+                                                     1.55D-05  2.63D-08
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
+  Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
-  Symmetry fudging
- d= 0,ls=0.0,diis     4     -5.0145635432 -9.16D-09  2.02D-06  3.55D-11     0.5
-                                                     4.83D-07  2.98D-11
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
+ d= 0,ls=0.0,diis     4     -5.0145635432 -9.16D-09  2.02D-06  3.55D-11     0.8
+                                                     4.83D-07  2.98D-11
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
+  Symmetry fudging
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     5     -5.0145635432 -2.37D-11  7.61D-08  1.80D-14     0.6
+ d= 0,ls=0.0,diis     5     -5.0145635432 -2.37D-11  7.61D-08  1.80D-14     0.8
                                                      1.33D-08  2.12D-14
 
 
@@ -2117,33 +2122,33 @@ he2+ hcth147@tz2p functional
                     ------------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.466839D+00  Symmetry=a1
-              MO Center= -4.2D-26,  2.1D-15, -1.2D-17, r^2= 5.5D-01
+              MO Center=  4.3D-34, -1.7D-16, -1.2D-17, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.602241  1 He s                  6      0.602241  2 He s          
      2      0.063758  1 He s                  7      0.063758  2 He s          
 
  Vector    2  Occ=1.000000D+00  E=-1.203024D+00  Symmetry=b2
-              MO Center=  3.7D-22, -2.3D-15, -2.4D-17, r^2= 6.4D-01
+              MO Center=  3.5D-28, -1.1D-17, -2.6D-17, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.697150  1 He s                  6     -0.697150  2 He s          
      2      0.153662  1 He s                  7     -0.153662  2 He s          
 
  Vector    3  Occ=0.000000D+00  E=-1.324374D-01  Symmetry=b1
-              MO Center=  4.2D-26,  1.1D-17, -2.8D-49, r^2= 2.1D+00
+              MO Center= -2.5D-18,  1.0D-17,  2.5D-27, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.324374D-01  Symmetry=a1
-              MO Center=  3.2D-54, -6.5D-18, -2.9D-15, r^2= 2.1D+00
+              MO Center= -2.9D-24,  7.8D-18, -3.0D-15, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E=-1.320907D-02  Symmetry=a1
-              MO Center=  3.4D-34,  1.4D-16,  1.4D-15, r^2= 3.1D+00
+              MO Center=  4.3D-19,  8.0D-15,  1.6D-15, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.690152  1 He py                 9     -0.690152  2 He py         
@@ -2151,7 +2156,7 @@ he2+ hcth147@tz2p functional
      1     -0.264190  1 He s                  6     -0.264190  2 He s          
 
  Vector    6  Occ=0.000000D+00  E= 1.366014D-02  Symmetry=b2
-              MO Center= -4.1D-17,  8.5D-16, -4.2D-15, r^2= 3.5D+00
+              MO Center=  2.5D-36, -7.5D-15, -4.1D-15, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.680611  1 He s                  7     -1.680611  2 He s          
@@ -2159,19 +2164,19 @@ he2+ hcth147@tz2p functional
      1      0.324742  1 He s                  6     -0.324742  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 1.102319D-01  Symmetry=a2
-              MO Center=  4.1D-17,  1.1D-18, -7.0D-48, r^2= 2.9D+00
+              MO Center= -3.5D-28,  5.0D-17, -1.6D-43, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 1.102319D-01  Symmetry=b2
-              MO Center=  1.3D-61, -6.0D-18,  4.0D-15, r^2= 2.9D+00
+              MO Center= -2.2D-51, -6.0D-18,  3.9D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 2.141895D-01  Symmetry=a1
-              MO Center= -2.0D-33, -7.5D-17,  1.5D-15, r^2= 1.4D+00
+              MO Center=  2.1D-18, -5.1D-17,  1.4D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.688424  1 He s                  6      0.688424  2 He s          
@@ -2179,7 +2184,7 @@ he2+ hcth147@tz2p functional
      2     -0.490523  1 He s                  7     -0.490523  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.566061D-01  Symmetry=b2
-              MO Center=  1.4D-33,  1.5D-16,  2.5D-16, r^2= 2.6D+00
+              MO Center= -2.9D-34, -1.5D-15,  1.7D-16, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.279683  1 He s                  7     -6.279683  2 He s          
@@ -2191,7 +2196,7 @@ he2+ hcth147@tz2p functional
                      -----------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.309591D+00  Symmetry=a1
-              MO Center= -5.5D-28,  3.5D-18,  4.8D-17, r^2= 5.7D-01
+              MO Center= -9.9D-35,  1.3D-16,  5.5D-17, r^2= 5.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.560414  1 He s                  6      0.560414  2 He s          
@@ -2199,7 +2204,7 @@ he2+ hcth147@tz2p functional
      4     -0.033599  1 He py                 9      0.033599  2 He py         
 
  Vector    2  Occ=0.000000D+00  E=-9.332258D-01  Symmetry=b2
-              MO Center=  2.1D-23, -2.3D-16,  4.0D-17, r^2= 7.0D-01
+              MO Center= -9.5D-23, -2.9D-16,  4.3D-17, r^2= 7.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.651821  1 He s                  6     -0.651821  2 He s          
@@ -2207,19 +2212,19 @@ he2+ hcth147@tz2p functional
      4     -0.047091  1 He py                 9     -0.047091  2 He py         
 
  Vector    3  Occ=0.000000D+00  E=-1.209521D-01  Symmetry=b1
-              MO Center=  5.5D-28,  1.1D-17,  5.1D-50, r^2= 2.1D+00
+              MO Center=  1.3D-18,  9.9D-18,  2.7D-27, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.209521D-01  Symmetry=a1
-              MO Center=  1.9D-55,  7.8D-18,  2.5D-15, r^2= 2.1D+00
+              MO Center= -4.8D-24, -6.5D-18,  2.3D-15, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E= 3.724780D-02  Symmetry=a1
-              MO Center=  2.2D-34, -4.9D-15, -1.3D-15, r^2= 3.1D+00
+              MO Center= -2.7D-20,  4.1D-16, -1.3D-15, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.708444  1 He py                 9     -0.708444  2 He py         
@@ -2227,7 +2232,7 @@ he2+ hcth147@tz2p functional
      1     -0.248617  1 He s                  6     -0.248617  2 He s          
 
  Vector    6  Occ=0.000000D+00  E= 8.416220D-02  Symmetry=b2
-              MO Center=  1.7D-38,  5.3D-15,  6.8D-15, r^2= 3.4D+00
+              MO Center=  1.2D-35,  6.5D-17,  6.0D-15, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.641930  1 He s                  7     -1.641930  2 He s          
@@ -2235,19 +2240,19 @@ he2+ hcth147@tz2p functional
      1      0.363694  1 He s                  6     -0.363694  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 1.368048D-01  Symmetry=a2
-              MO Center= -2.1D-23,  1.1D-18,  7.4D-62, r^2= 2.9D+00
+              MO Center=  9.5D-23,  1.1D-18,  2.8D-51, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 1.368048D-01  Symmetry=b2
-              MO Center=  6.0D-69,  4.3D-17, -5.7D-15, r^2= 2.9D+00
+              MO Center= -2.4D-51,  4.3D-17, -5.1D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 2.694079D-01  Symmetry=a1
-              MO Center=  4.4D-34, -1.1D-15, -1.2D-15, r^2= 1.3D+00
+              MO Center= -1.3D-18, -1.3D-15, -1.1D-15, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.728385  1 He s                  6      0.728385  2 He s          
@@ -2255,7 +2260,7 @@ he2+ hcth147@tz2p functional
      4      0.489607  1 He py                 9     -0.489607  2 He py         
 
  Vector   10  Occ=0.000000D+00  E= 7.144601D-01  Symmetry=b2
-              MO Center= -3.4D-35, -6.5D-16, -1.1D-15, r^2= 2.6D+00
+              MO Center=  5.3D-35,  1.2D-15, -1.0D-15, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.283550  1 He s                  7     -6.283550  2 He s          
@@ -2296,14 +2301,14 @@ he2+ hcth147@tz2p functional
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000     -0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
      1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
 
      2   2 0 0     -0.955430     -0.591338     -0.364092      0.000000
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
      2   0 2 0      0.430374     -3.060785     -1.314064      4.805224
-     2   0 1 1     -0.000000     -0.000000      0.000000      0.000000
+     2   0 1 1      0.000000     -0.000000      0.000000      0.000000
      2   0 0 2     -0.955430     -0.591338     -0.364092      0.000000
 
 
@@ -2318,7 +2323,7 @@ he2+ hcth147@tz2p functional
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -2359,7 +2364,7 @@ he2+ hcth147@tz2p functional
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -2403,7 +2408,7 @@ he2+ hcth147@tz2p functional
                  |  WALL  |       0.00   |       0.00   |
                  ----------------------------------------
 
- Task  times  cpu:        0.1s     wall:        0.1s
+ Task  times  cpu:        0.2s     wall:        0.2s
 
 
                                 NWChem Input Module
@@ -2451,7 +2456,7 @@ he2+ hcth147@tz2p functional
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -2491,7 +2496,7 @@ he2+ hcth147@tz2p functional
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -2533,65 +2538,59 @@ he2+ Becke 1997 functional
      1 a1          2 b2          3 b1          4 a1          5 a1      
      6 b2          7 a2          8 b2          9 a1         10 b2      
 
-   Time after variat. SCF:      0.6
+   Time after variat. SCF:      0.9
 
       3 Center 2 Electron Integral Information
       ----------------------------------------
           Maximum number of 3-center 2e- integrals is:            2600.
             This is reduced with Schwarz screening to:            1950.
             Incore requires a per proc buffer size of:            1951.
-          Minimum dble words available (all nodes) is:       101943188
-                   This is reduced (for later use) to:       101767044
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
                       proc 0 Suggested buffer size is:            1951
                          Max Suggested buffer size is:            1951
                               no. integral batches is:            1000
 
            0.002 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      0.6
+   Time prior to 1st pass:      0.9
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
  Max. records in memory =      9        Max. recs in file   = *********
 
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
-
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
-
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
+  Symmetry fudging
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       30.51            30512000
-          Stack Space remaining (MW):       50.97            50969228
+           Heap Space remaining (MW):        6.70             6703476
+          Stack Space remaining (MW):       13.10            13103988
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0129994978 -6.84D+00  2.26D-03  4.21D-04     0.6
+ d= 0,ls=0.0,diis     1     -5.0129994978 -6.84D+00  2.26D-03  4.21D-04     0.9
                                                      1.67D-03  3.06D-04
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     2     -5.0132799514 -2.80D-04  5.19D-05  2.03D-07     0.6
+ d= 0,ls=0.0,diis     2     -5.0132799514 -2.80D-04  5.19D-05  2.03D-07     0.9
                                                      2.64D-04  6.24D-06
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
@@ -2600,17 +2599,14 @@ he2+ Becke 1997 functional
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
-
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     3     -5.0132822537 -2.30D-06  5.81D-05  8.25D-08     0.7
+ d= 0,ls=0.0,diis     3     -5.0132822537 -2.30D-06  5.81D-05  8.25D-08     0.9
                                                      1.25D-05  2.45D-08
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
@@ -2623,20 +2619,23 @@ he2+ Becke 1997 functional
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     4     -5.0132822853 -3.16D-08  1.53D-06  6.82D-12     0.7
+ d= 0,ls=0.0,diis     4     -5.0132822853 -3.16D-08  1.53D-06  6.82D-12     0.9
                                                      1.50D-07  2.55D-12
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     5     -5.0132822853 -3.60D-12  9.00D-09  1.05D-15     0.7
+ d= 0,ls=0.0,diis     5     -5.0132822853 -3.61D-12  9.00D-09  1.05D-15     1.0
                                                      2.34D-09  7.44D-16
 
 
@@ -2667,33 +2666,33 @@ he2+ Becke 1997 functional
                     ------------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.374920D+00  Symmetry=a1
-              MO Center= -1.3D-29,  9.2D-16,  3.0D-18, r^2= 5.5D-01
+              MO Center= -1.6D-32,  1.0D-15,  1.5D-18, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.596771  1 He s                  6      0.596771  2 He s          
      2      0.069131  1 He s                  7      0.069131  2 He s          
 
  Vector    2  Occ=1.000000D+00  E=-1.117518D+00  Symmetry=b2
-              MO Center= -8.6D-48, -8.6D-16,  1.4D-17, r^2= 6.5D-01
+              MO Center=  3.3D-50, -1.1D-15,  3.6D-18, r^2= 6.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.692439  1 He s                  6     -0.692439  2 He s          
      2      0.158566  1 He s                  7     -0.158566  2 He s          
 
  Vector    3  Occ=0.000000D+00  E=-1.795870D-01  Symmetry=b1
-              MO Center=  5.4D-19,  1.1D-17, -5.7D-29, r^2= 2.1D+00
+              MO Center=  1.6D-32,  1.1D-17,  1.8D-81, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.795870D-01  Symmetry=a1
-              MO Center= -1.4D-28, -6.5D-18, -1.4D-18, r^2= 2.1D+00
+              MO Center=  3.0D-82, -6.5D-18,  1.7D-17, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E=-5.764211D-02  Symmetry=a1
-              MO Center= -5.6D-19,  2.6D-15, -1.0D-17, r^2= 3.1D+00
+              MO Center= -1.1D-43, -3.3D-16, -1.0D-16, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.677481  1 He py                 9     -0.677481  2 He py         
@@ -2701,7 +2700,7 @@ he2+ Becke 1997 functional
      1     -0.282963  1 He s                  6     -0.282963  2 He s          
 
  Vector    6  Occ=0.000000D+00  E=-2.586989D-02  Symmetry=b2
-              MO Center= -5.7D-17, -1.9D-15, -1.1D-15, r^2= 3.5D+00
+              MO Center= -1.1D-16,  1.5D-15,  1.0D-15, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4     -1.559169  1 He py                 9     -1.559169  2 He py         
@@ -2709,19 +2708,19 @@ he2+ Becke 1997 functional
      1      0.345771  1 He s                  6     -0.345771  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 6.682919D-02  Symmetry=a2
-              MO Center=  5.7D-17,  1.1D-18, -1.1D-41, r^2= 2.9D+00
+              MO Center=  1.1D-16,  1.1D-18,  1.2D-47, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 6.682919D-02  Symmetry=b2
-              MO Center=  1.1D-49,  4.3D-17,  1.6D-15, r^2= 2.9D+00
+              MO Center=  1.2D-62,  4.3D-17, -1.3D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 1.598700D-01  Symmetry=a1
-              MO Center=  1.8D-20, -4.5D-17,  8.6D-18, r^2= 1.4D+00
+              MO Center= -5.1D-35, -7.9D-16,  8.5D-17, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.685722  1 He s                  6      0.685722  2 He s          
@@ -2729,7 +2728,7 @@ he2+ Becke 1997 functional
      2     -0.474681  1 He s                  7     -0.474681  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.066272D-01  Symmetry=b2
-              MO Center= -1.1D-34,  5.0D-16, -5.3D-16, r^2= 2.6D+00
+              MO Center=  3.1D-33,  1.5D-16,  3.1D-16, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.314785  1 He s                  7     -6.314785  2 He s          
@@ -2741,7 +2740,7 @@ he2+ Becke 1997 functional
                      -----------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.260433D+00  Symmetry=a1
-              MO Center=  1.7D-32,  1.6D-16,  3.9D-18, r^2= 5.7D-01
+              MO Center= -3.9D-30, -1.1D-17,  9.5D-18, r^2= 5.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.567862  1 He s                  6      0.567862  2 He s          
@@ -2749,7 +2748,7 @@ he2+ Becke 1997 functional
      4     -0.030780  1 He py                 9      0.030780  2 He py         
 
  Vector    2  Occ=0.000000D+00  E=-9.804358D-01  Symmetry=b2
-              MO Center= -1.4D-23, -3.4D-16,  1.9D-17, r^2= 6.9D-01
+              MO Center= -7.7D-22,  3.4D-16,  2.4D-17, r^2= 6.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.666005  1 He s                  6     -0.666005  2 He s          
@@ -2757,19 +2756,19 @@ he2+ Becke 1997 functional
      4     -0.028464  1 He py                 9     -0.028464  2 He py         
 
  Vector    3  Occ=0.000000D+00  E=-1.588956D-01  Symmetry=b1
-              MO Center= -2.1D-32,  5.7D-20,  1.9D-51, r^2= 2.1D+00
+              MO Center=  3.9D-30,  1.1D-17,  1.7D-49, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.588956D-01  Symmetry=a1
-              MO Center= -6.6D-56,  7.8D-18,  1.4D-16, r^2= 2.1D+00
+              MO Center= -2.1D-53, -6.5D-18,  4.3D-17, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E=-7.387363D-03  Symmetry=a1
-              MO Center=  1.2D-34,  7.5D-16, -1.7D-16, r^2= 3.1D+00
+              MO Center= -1.2D-33, -3.3D-16, -7.7D-17, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.698129  1 He py                 9     -0.698129  2 He py         
@@ -2777,7 +2776,7 @@ he2+ Becke 1997 functional
      1     -0.262026  1 He s                  6     -0.262026  2 He s          
 
  Vector    6  Occ=0.000000D+00  E= 3.292939D-02  Symmetry=b2
-              MO Center=  3.4D-18, -4.4D-16, -4.8D-15, r^2= 3.4D+00
+              MO Center=  1.1D-36,  5.0D-16, -2.1D-15, r^2= 3.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.597020  1 He s                  7     -1.597020  2 He s          
@@ -2785,19 +2784,19 @@ he2+ Becke 1997 functional
      1      0.359518  1 He s                  6     -0.359518  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 9.927822D-02  Symmetry=a2
-              MO Center= -3.4D-18,  1.1D-18, -5.3D-50, r^2= 2.9D+00
+              MO Center=  7.7D-22,  5.0D-17,  6.8D-59, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 9.927822D-02  Symmetry=b2
-              MO Center=  1.3D-62, -1.9D-17,  6.3D-15, r^2= 2.9D+00
+              MO Center=  1.4D-67, -1.9D-17,  2.7D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 2.100044D-01  Symmetry=a1
-              MO Center= -6.2D-34,  1.8D-16,  3.1D-17, r^2= 1.3D+00
+              MO Center=  1.2D-33,  5.9D-17,  2.5D-17, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.717840  1 He s                  6      0.717840  2 He s          
@@ -2805,7 +2804,7 @@ he2+ Becke 1997 functional
      2     -0.496410  1 He s                  7     -0.496410  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.606204D-01  Symmetry=b2
-              MO Center= -3.0D-34, -4.3D-16, -1.5D-15, r^2= 2.6D+00
+              MO Center=  1.4D-38,  2.8D-15, -5.9D-16, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.297882  1 He s                  7     -6.297882  2 He s          
@@ -2846,7 +2845,7 @@ he2+ Becke 1997 functional
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0     -0.000000     -0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
      1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
 
      2   2 0 0     -0.957499     -0.603187     -0.354312      0.000000
@@ -2868,7 +2867,7 @@ he2+ Becke 1997 functional
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -2908,7 +2907,7 @@ he2+ Becke 1997 functional
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -3000,7 +2999,7 @@ he2+ Becke 1997 functional
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -3040,7 +3039,7 @@ he2+ Becke 1997 functional
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -3082,29 +3081,29 @@ XC perdew91
      1 a1          2 b2          3 b1          4 a1          5 a1      
      6 b2          7 a2          8 b2          9 a1         10 b2      
 
-   Time after variat. SCF:      0.7
+   Time after variat. SCF:      1.0
 
       3 Center 2 Electron Integral Information
       ----------------------------------------
           Maximum number of 3-center 2e- integrals is:            2600.
             This is reduced with Schwarz screening to:            1950.
             Incore requires a per proc buffer size of:            1951.
-          Minimum dble words available (all nodes) is:       101943188
-                   This is reduced (for later use) to:       101767044
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
                       proc 0 Suggested buffer size is:            1951
                          Max Suggested buffer size is:            1951
                               no. integral batches is:            1000
 
            0.002 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      0.7
+   Time prior to 1st pass:      1.0
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
  Max. records in memory =      9        Max. recs in file   = *********
 
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
@@ -3115,34 +3114,30 @@ XC perdew91
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       30.51            30512000
-          Stack Space remaining (MW):       50.97            50969228
+           Heap Space remaining (MW):        6.70             6703476
+          Stack Space remaining (MW):       13.10            13103988
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0026650736 -6.83D+00  1.12D-03  4.84D-06     0.8
+ d= 0,ls=0.0,diis     1     -5.0026650736 -6.83D+00  1.12D-03  4.84D-06     1.0
                                                      1.17D-04  1.63D-06
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-  Symmetry fudging
-
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     2     -5.0026668646 -1.79D-06  4.05D-05  7.17D-08     0.8
-                                                     1.92D-05  4.52D-08
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
+ d= 0,ls=0.0,diis     2     -5.0026668646 -1.79D-06  4.05D-05  7.17D-08     1.0
+                                                     1.92D-05  4.52D-08
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
@@ -3150,36 +3145,37 @@ XC perdew91
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     3     -5.0026669000 -3.54D-08  5.02D-06  3.65D-10     0.8
-                                                     1.02D-06  1.52D-10
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3     -5.0026669000 -3.54D-08  5.02D-06  3.65D-10     1.1
+                                                     1.02D-06  1.52D-10
+
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     4     -5.0026669001 -1.49D-10  1.51D-08  3.26D-15     0.8
-                                                     1.06D-08  1.09D-14
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
+ d= 0,ls=0.0,diis     4     -5.0026669001 -1.49D-10  1.51D-08  3.26D-15     1.1
+                                                     1.06D-08  1.09D-14
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
-
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     5     -5.0026669001 -8.88D-15  9.38D-10  1.78D-17     0.8
+  Symmetry fudging
+ d= 0,ls=0.0,diis     5     -5.0026669001 -8.88D-16  9.38D-10  1.78D-17     1.1
                                                      5.95D-10  3.10D-17
 
 
@@ -3210,33 +3206,33 @@ XC perdew91
                     ------------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.370059D+00  Symmetry=a1
-              MO Center=  3.6D-35,  5.2D-16,  2.1D-17, r^2= 5.5D-01
+              MO Center=  7.2D-34, -1.3D-16,  2.0D-17, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.596442  1 He s                  6      0.596442  2 He s          
      2      0.069451  1 He s                  7      0.069451  2 He s          
 
  Vector    2  Occ=1.000000D+00  E=-1.112424D+00  Symmetry=b2
-              MO Center= -4.5D-23, -5.9D-16, -2.3D-17, r^2= 6.5D-01
+              MO Center=  5.6D-33,  1.6D-16, -2.3D-17, r^2= 6.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.691953  1 He s                  6     -0.691953  2 He s          
      2      0.163340  1 He s                  7     -0.163340  2 He s          
 
  Vector    3  Occ=0.000000D+00  E=-1.663798D-01  Symmetry=b1
-              MO Center= -3.3D-34,  1.1D-17, -1.6D-51, r^2= 2.1D+00
+              MO Center=  3.1D-21, -4.4D-16,  7.9D-34, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.663798D-01  Symmetry=a1
-              MO Center= -1.6D-54, -6.5D-18, -5.5D-16, r^2= 2.1D+00
+              MO Center=  1.8D-28, -1.6D-16, -6.8D-16, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E=-4.527920D-02  Symmetry=a1
-              MO Center=  6.1D-35, -2.4D-16,  2.1D-16, r^2= 3.1D+00
+              MO Center= -4.1D-21,  1.4D-17,  4.1D-16, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.678897  1 He py                 9     -0.678897  2 He py         
@@ -3244,7 +3240,7 @@ XC perdew91
      1     -0.281264  1 He s                  6     -0.281264  2 He s          
 
  Vector    6  Occ=0.000000D+00  E=-1.315758D-02  Symmetry=b2
-              MO Center= -1.2D-16,  3.1D-17,  1.7D-15, r^2= 3.5D+00
+              MO Center=  3.3D-34,  4.3D-16,  4.7D-16, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4     -1.559346  1 He py                 9     -1.559346  2 He py         
@@ -3252,19 +3248,19 @@ XC perdew91
      1      0.345678  1 He s                  6     -0.345678  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 7.869106D-02  Symmetry=a2
-              MO Center=  1.2D-16,  1.1D-18,  2.2D-47, r^2= 2.9D+00
+              MO Center= -5.9D-33,  6.2D-16,  2.3D-52, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 7.869106D-02  Symmetry=b2
-              MO Center= -1.1D-61,  4.3D-17, -2.7D-15, r^2= 2.9D+00
+              MO Center= -5.2D-49,  4.3D-17, -6.8D-16, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 1.714699D-01  Symmetry=a1
-              MO Center= -1.0D-34,  7.0D-17,  3.2D-16, r^2= 1.4D+00
+              MO Center=  1.0D-21,  1.1D-15,  2.4D-16, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.686707  1 He s                  6      0.686707  2 He s          
@@ -3272,7 +3268,7 @@ XC perdew91
      2     -0.476352  1 He s                  7     -0.476352  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.149760D-01  Symmetry=b2
-              MO Center=  4.6D-34, -3.1D-16,  9.9D-16, r^2= 2.6D+00
+              MO Center= -1.9D-33, -1.3D-15,  2.3D-16, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.314579  1 He s                  7     -6.314579  2 He s          
@@ -3284,7 +3280,7 @@ XC perdew91
                      -----------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.255941D+00  Symmetry=a1
-              MO Center=  0.0D+00,  2.2D-17,  4.7D-17, r^2= 5.7D-01
+              MO Center=  6.4D-35, -1.6D-17,  4.6D-17, r^2= 5.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.567489  1 He s                  6      0.567489  2 He s          
@@ -3292,27 +3288,27 @@ XC perdew91
      4     -0.031094  1 He py                 9      0.031094  2 He py         
 
  Vector    2  Occ=0.000000D+00  E=-9.756136D-01  Symmetry=b2
-              MO Center=  1.3D-21, -1.7D-16,  3.4D-18, r^2= 6.9D-01
+              MO Center= -1.2D-19, -7.7D-17,  1.2D-17, r^2= 6.9D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.665763  1 He s                  6     -0.665763  2 He s          
      2      0.263186  1 He s                  7     -0.263186  2 He s          
      4     -0.028835  1 He py                 9     -0.028835  2 He py         
 
- Vector    3  Occ=0.000000D+00  E=-1.496317D-01  Symmetry=a1
-              MO Center=  1.0D-47,  7.8D-18,  7.2D-16, r^2= 2.1D+00
+ Vector    3  Occ=0.000000D+00  E=-1.496317D-01  Symmetry=b1
+              MO Center=  8.2D-22, -1.7D-16,  9.8D-35, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.551445  1 He pz                10      0.551445  2 He pz         
+     3      0.551445  1 He px                 8      0.551445  2 He px         
 
- Vector    4  Occ=0.000000D+00  E=-1.496317D-01  Symmetry=b1
-              MO Center= -1.5D-31, -3.6D-18,  1.2D-48, r^2= 2.1D+00
+ Vector    4  Occ=0.000000D+00  E=-1.496317D-01  Symmetry=a1
+              MO Center= -5.0D-29,  7.8D-18,  4.5D-16, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.551445  1 He px                 8      0.551445  2 He px         
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E=-4.508376D-03  Symmetry=a1
-              MO Center=  4.1D-33, -1.9D-16, -3.3D-16, r^2= 3.1D+00
+              MO Center= -8.1D-22,  9.9D-16, -6.3D-17, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.704646  1 He py                 9     -0.704646  2 He py         
@@ -3320,7 +3316,7 @@ XC perdew91
      1     -0.252603  1 He s                  6     -0.252603  2 He s          
 
  Vector    6  Occ=0.000000D+00  E= 3.331270D-02  Symmetry=b2
-              MO Center=  1.7D-18,  8.6D-16,  2.2D-15, r^2= 3.5D+00
+              MO Center=  2.0D-19, -4.8D-16,  1.7D-15, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.676336  1 He s                  7     -1.676336  2 He s          
@@ -3328,19 +3324,19 @@ XC perdew91
      1      0.350630  1 He s                  6     -0.350630  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 1.055075D-01  Symmetry=a2
-              MO Center= -1.7D-18,  1.1D-18,  6.3D-51, r^2= 2.9D+00
+              MO Center= -7.6D-20,  1.1D-18,  3.2D-40, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 1.055075D-01  Symmetry=b2
-              MO Center=  6.8D-64,  4.3D-17, -1.7D-15, r^2= 2.9D+00
+              MO Center=  4.0D-50,  4.3D-17, -1.1D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 2.174774D-01  Symmetry=a1
-              MO Center= -2.1D-32, -7.5D-17, -4.4D-16, r^2= 1.3D+00
+              MO Center= -1.3D-23, -1.3D-15, -4.4D-16, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.721503  1 He s                  6      0.721503  2 He s          
@@ -3348,7 +3344,7 @@ XC perdew91
      4      0.495222  1 He py                 9     -0.495222  2 He py         
 
  Vector   10  Occ=0.000000D+00  E= 6.645457D-01  Symmetry=b2
-              MO Center=  7.3D-34, -5.9D-16, -5.0D-16, r^2= 2.5D+00
+              MO Center=  7.0D-32,  2.0D-15, -5.3D-16, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.277190  1 He s                  7     -6.277190  2 He s          
@@ -3361,7 +3357,7 @@ XC perdew91
 
 
    alpha      1      2      3      4      5      6      7      8      9     10
-    beta      1      2      4      3      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
  overlap   0.999  0.999  1.000  1.000  0.999  0.999  1.000  1.000  0.998  1.000
 
 
@@ -3389,14 +3385,14 @@ XC perdew91
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000     -0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
      1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
 
      2   2 0 0     -0.958810     -0.604016     -0.354794      0.000000
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
      2   0 2 0      0.409912     -3.079227     -1.316085      4.805224
-     2   0 1 1     -0.000000     -0.000000      0.000000      0.000000
+     2   0 1 1      0.000000     -0.000000      0.000000      0.000000
      2   0 0 2     -0.958810     -0.604016     -0.354794      0.000000
 
 
@@ -3411,7 +3407,7 @@ XC perdew91
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -3451,7 +3447,7 @@ XC perdew91
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -3542,7 +3538,7 @@ XC perdew91
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -3585,7 +3581,7 @@ XC perdew91
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -3624,25 +3620,25 @@ XC pbe96
 
   Orbital symmetries:
 
-     1 a1          2 b2          3 a1          4 b1          5 a1      
+     1 a1          2 b2          3 b1          4 a1          5 a1      
      6 b2          7 a2          8 b2          9 a1         10 b2      
 
-   Time after variat. SCF:      0.9
+   Time after variat. SCF:      1.1
 
       3 Center 2 Electron Integral Information
       ----------------------------------------
           Maximum number of 3-center 2e- integrals is:            2600.
             This is reduced with Schwarz screening to:            1950.
             Incore requires a per proc buffer size of:            1951.
-          Minimum dble words available (all nodes) is:       101943188
-                   This is reduced (for later use) to:       101767044
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
                       proc 0 Suggested buffer size is:            1951
                          Max Suggested buffer size is:            1951
                               no. integral batches is:            1000
 
            0.002 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      0.9
+   Time prior to 1st pass:      1.1
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
@@ -3664,57 +3660,67 @@ XC pbe96
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       30.51            30512000
-          Stack Space remaining (MW):       50.97            50969228
+           Heap Space remaining (MW):        6.70             6703476
+          Stack Space remaining (MW):       13.10            13103988
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0284335609 -6.85D+00  1.51D-03  2.45D-04     0.9
+ d= 0,ls=0.0,diis     1     -5.0284335609 -6.85D+00  1.51D-03  2.45D-04     1.2
                                                      2.04D-03  5.10D-04
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
+  Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
-  Symmetry fudging
- d= 0,ls=0.0,diis     2     -5.0287153169 -2.82D-04  5.86D-04  7.43D-06     0.9
+ d= 0,ls=0.0,diis     2     -5.0287153169 -2.82D-04  5.86D-04  7.43D-06     1.2
                                                      3.16D-04  9.05D-06
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     3     -5.0287215331 -6.22D-06  1.23D-05  1.44D-09     0.9
+ d= 0,ls=0.0,diis     3     -5.0287215331 -6.22D-06  1.23D-05  1.44D-09     1.2
                                                      6.45D-06  4.37D-09
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     4     -5.0287215351 -1.95D-09  2.22D-06  2.99D-11     0.9
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4     -5.0287215351 -1.95D-09  2.22D-06  2.99D-11     1.2
                                                      2.08D-07  7.75D-12
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     5     -5.0287215351 -1.05D-11  1.17D-08  9.10D-16     0.9
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     5     -5.0287215351 -1.05D-11  1.17D-08  9.10D-16     1.2
                                                      5.02D-09  3.26D-15
 
 
@@ -3745,33 +3751,33 @@ XC pbe96
                     ------------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.472946D+00  Symmetry=a1
-              MO Center=  0.0D+00,  1.3D-17,  6.8D-16, r^2= 5.5D-01
+              MO Center=  5.1D-28, -1.9D-16,  6.9D-16, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.601131  1 He s                  6      0.601131  2 He s          
      2      0.065342  1 He s                  7      0.065342  2 He s          
 
  Vector    2  Occ=1.000000D+00  E=-1.209909D+00  Symmetry=b2
-              MO Center=  4.8D-27,  2.5D-16, -7.8D-16, r^2= 6.4D-01
+              MO Center= -3.2D-26,  1.2D-16, -7.7D-16, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.695447  1 He s                  6     -0.695447  2 He s          
      2      0.158474  1 He s                  7     -0.158474  2 He s          
 
  Vector    3  Occ=0.000000D+00  E=-1.533061D-01  Symmetry=b1
-              MO Center=  1.2D-21,  1.1D-17, -5.2D-34, r^2= 2.1D+00
+              MO Center= -5.1D-28,  1.1D-17, -4.7D-52, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.533061D-01  Symmetry=a1
-              MO Center= -5.7D-27, -1.7D-16, -1.3D-14, r^2= 2.1D+00
+              MO Center= -1.0D-62, -6.5D-18, -1.3D-14, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E=-2.827085D-02  Symmetry=a1
-              MO Center= -9.9D-22, -1.8D-18,  6.0D-15, r^2= 3.1D+00
+              MO Center=  6.3D-35,  6.1D-15,  6.1D-15, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.683461  1 He py                 9     -0.683461  2 He py         
@@ -3779,7 +3785,7 @@ XC pbe96
      1     -0.274156  1 He s                  6     -0.274156  2 He s          
 
  Vector    6  Occ=0.000000D+00  E= 2.018924D-03  Symmetry=b2
-              MO Center= -1.9D-32,  8.4D-16,  9.9D-15, r^2= 3.5D+00
+              MO Center=  1.4D-41, -6.2D-15,  9.0D-15, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.599858  1 He s                  7     -1.599858  2 He s          
@@ -3787,19 +3793,19 @@ XC pbe96
      1      0.335344  1 He s                  6     -0.335344  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 9.133107D-02  Symmetry=a2
-              MO Center= -4.8D-27,  1.1D-18, -1.6D-46, r^2= 2.9D+00
+              MO Center=  3.2D-26,  1.1D-18, -4.8D-66, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 9.133107D-02  Symmetry=b2
-              MO Center= -1.7D-47, -6.0D-18, -5.4D-15, r^2= 2.9D+00
+              MO Center=  2.4D-71,  4.3D-17, -4.2D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 1.958377D-01  Symmetry=a1
-              MO Center= -2.4D-22, -8.9D-17,  6.5D-15, r^2= 1.4D+00
+              MO Center=  9.4D-36, -3.3D-17,  6.7D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.685492  1 He s                  6      0.685492  2 He s          
@@ -3807,7 +3813,7 @@ XC pbe96
      2     -0.482308  1 He s                  7     -0.482308  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.382021D-01  Symmetry=b2
-              MO Center= -1.8D-32,  3.1D-16, -3.7D-15, r^2= 2.6D+00
+              MO Center=  2.7D-43, -7.6D-16, -4.0D-15, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.300621  1 He s                  7     -6.300621  2 He s          
@@ -3819,7 +3825,7 @@ XC pbe96
                      -----------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.307474D+00  Symmetry=a1
-              MO Center=  3.2D-27, -8.2D-17,  9.9D-16, r^2= 5.7D-01
+              MO Center= -1.5D-33, -2.5D-16,  9.9D-16, r^2= 5.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.558313  1 He s                  6      0.558313  2 He s          
@@ -3827,7 +3833,7 @@ XC pbe96
      4     -0.034517  1 He py                 9      0.034517  2 He py         
 
  Vector    2  Occ=0.000000D+00  E=-9.345262D-01  Symmetry=b2
-              MO Center= -9.4D-25,  2.3D-16, -1.0D-15, r^2= 7.1D-01
+              MO Center=  2.1D-21,  3.7D-16, -1.0D-15, r^2= 7.1D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.650966  1 He s                  6     -0.650966  2 He s          
@@ -3835,19 +3841,19 @@ XC pbe96
      4     -0.034886  1 He py                 9     -0.034886  2 He py         
 
  Vector    3  Occ=0.000000D+00  E=-1.449048D-01  Symmetry=b1
-              MO Center= -3.2D-27,  1.1D-17, -2.4D-51, r^2= 2.1D+00
+              MO Center= -8.3D-33,  1.1D-17, -3.4D-48, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.449048D-01  Symmetry=a1
-              MO Center= -2.8D-60, -6.5D-18, -9.1D-15, r^2= 2.1D+00
+              MO Center=  7.5D-55, -6.5D-18, -9.1D-15, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E=-8.510087D-03  Symmetry=a1
-              MO Center= -2.8D-35,  4.9D-18,  3.9D-15, r^2= 3.1D+00
+              MO Center= -2.6D-34,  9.0D-15,  3.9D-15, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.718473  1 He py                 9     -0.718473  2 He py         
@@ -3855,7 +3861,7 @@ XC pbe96
      1     -0.233725  1 He s                  6     -0.233725  2 He s          
 
  Vector    6  Occ=0.000000D+00  E= 2.902812D-02  Symmetry=b2
-              MO Center=  1.1D-18, -4.8D-17,  1.1D-14, r^2= 3.5D+00
+              MO Center=  9.7D-18, -1.0D-14,  1.2D-14, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.871808  1 He s                  7     -1.871808  2 He s          
@@ -3863,19 +3869,19 @@ XC pbe96
      1      0.340285  1 He s                  6     -0.340285  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 1.042676D-01  Symmetry=a2
-              MO Center= -1.1D-18,  5.0D-17,  1.4D-50, r^2= 2.9D+00
+              MO Center= -9.7D-18, -4.7D-18, -2.6D-26, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 1.042676D-01  Symmetry=b2
-              MO Center= -2.4D-62,  4.3D-17, -5.2D-15, r^2= 2.9D+00
+              MO Center=  1.5D-23,  4.3D-17, -5.6D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 2.497294D-01  Symmetry=a1
-              MO Center= -9.7D-35,  6.3D-17,  4.2D-15, r^2= 1.3D+00
+              MO Center=  1.4D-33,  7.8D-16,  4.2D-15, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.734900  1 He s                  6      0.734900  2 He s          
@@ -3883,7 +3889,7 @@ XC pbe96
      4      0.474703  1 He py                 9     -0.474703  2 He py         
 
  Vector   10  Occ=0.000000D+00  E= 6.833952D-01  Symmetry=b2
-              MO Center= -1.7D-35,  1.2D-15, -5.2D-15, r^2= 2.5D+00
+              MO Center= -2.2D-23, -4.4D-15, -5.1D-15, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.219787  1 He s                  7     -6.219787  2 He s          
@@ -3931,7 +3937,7 @@ XC pbe96
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
      2   0 2 0      0.424146     -3.068029     -1.313049      4.805224
-     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 1 1     -0.000000     -0.000000      0.000000      0.000000
      2   0 0 2     -0.961399     -0.594511     -0.366888      0.000000
 
 
@@ -3946,7 +3952,7 @@ XC pbe96
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -3989,7 +3995,7 @@ XC pbe96
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -4040,14 +4046,14 @@ XC pbe96
                                 -------------------
 
 
-                                      XC ft97
-                                      -------
+                                      XC BOP
+                                      ------
 
                                  NWChem DFT Module
                                  -----------------
 
 
-                                      XC ft97
+                                      XC BOP
 
 
 
@@ -4080,7 +4086,7 @@ XC pbe96
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -4092,10 +4098,9 @@ XC pbe96
 
               XC Information
               --------------
-           Filatov Thiel 1997 Method XC Functional
-                        Slater Exchange Functional  1.000 local    
-            Filatov Thiel 1997 Method X Functional  1.000 non-local
-            Filatov Thiel 1997 Method C Functional  1.000          
+                          BOP Method XC Functional
+                    Becke 1988 Exchange Functional  1.000          
+                  OP_Becke88 Correlation Potential  1.000          
 
              Grid Information
              ----------------
@@ -4121,7 +4126,7 @@ XC pbe96
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -4163,61 +4168,104 @@ XC b3lyp
      1 a1          2 b2          3 b1          4 a1          5 a1      
      6 b2          7 a2          8 b2          9 a1         10 b2      
 
-   Time after variat. SCF:      1.0
+   Time after variat. SCF:      1.3
 
       3 Center 2 Electron Integral Information
       ----------------------------------------
           Maximum number of 3-center 2e- integrals is:            2600.
             This is reduced with Schwarz screening to:            1950.
             Incore requires a per proc buffer size of:            1951.
-          Minimum dble words available (all nodes) is:       101943188
-                   This is reduced (for later use) to:       101767044
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
                       proc 0 Suggested buffer size is:            1951
                          Max Suggested buffer size is:            1951
                               no. integral batches is:            1000
 
            0.002 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      1.0
+   Time prior to 1st pass:      1.3
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
  Max. records in memory =      9        Max. recs in file   = *********
 
 
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       30.51            30512000
-          Stack Space remaining (MW):       50.97            50969228
+           Heap Space remaining (MW):        6.70             6703476
+          Stack Space remaining (MW):       13.10            13103988
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0388924025 -6.86D+00  5.71D-03  1.67D-04     1.0
-                                                     2.04D-03  4.71D-04
- d= 0,ls=0.0,diis     2     -5.0390858598 -1.93D-04  6.77D-04  1.36D-05     1.0
-                                                     5.48D-05  3.89D-07
+ d= 0,ls=0.0,diis     1     -5.0358505434 -6.86D+00  3.05D-03  2.79D-05     1.3
+                                                     2.90D-03  9.45D-04
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     2     -5.0361753632 -3.25D-04  8.37D-04  1.60D-05     1.3
+                                                     4.86D-05  3.45D-07
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     3     -5.0361805443 -5.18D-06  2.26D-05  4.20D-08     1.3
+                                                     4.81D-05  2.54D-07
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     3     -5.0390903013 -4.44D-06  1.95D-05  1.79D-09     1.0
-                                                     4.43D-05  1.87D-07
- d= 0,ls=0.0,diis     4     -5.0390903708 -6.95D-08  3.83D-06  1.36D-10     1.0
-                                                     4.56D-07  8.55D-12
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4     -5.0361806398 -9.55D-08  1.82D-06  2.75D-11     1.3
+                                                     8.57D-08  1.42D-12
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     5     -5.0390903709 -4.90D-11  3.01D-09  4.46D-16     1.1
-                                                     2.57D-09  6.48D-16
+ d= 0,ls=0.0,diis     5     -5.0361806398 -8.78D-12  2.53D-09  4.99D-16     1.3
+                                                     2.34D-09  6.03D-16
 
 
-         Total DFT energy =       -5.039090370854
-      One electron energy =       -8.751446610379
-           Coulomb energy =        3.570867831565
-    Exchange-Corr. energy =       -1.683260726522
+         Total DFT energy =       -5.036180639794
+      One electron energy =       -8.751213926748
+           Coulomb energy =        3.569453716499
+    Exchange-Corr. energy =       -1.679169564027
  Nuclear repulsion energy =        1.824749134482
 
- Numeric. integr. density =        2.999999845604
+ Numeric. integr. density =        2.999999845004
 
      Total iterative time =      0.1s
 
@@ -4237,601 +4285,62 @@ XC b3lyp
                     DFT Final Alpha Molecular Orbital Analysis
                     ------------------------------------------
 
- Vector    1  Occ=1.000000D+00  E=-1.369124D+00  Symmetry=a1
-              MO Center=  5.2D-32, -7.3D-16,  2.3D-13, r^2= 5.5D-01
+ Vector    1  Occ=1.000000D+00  E=-1.371270D+00  Symmetry=a1
+              MO Center=  2.0D-31, -4.7D-16,  9.8D-16, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.602776  1 He s                  6      0.602776  2 He s          
-     2      0.063222  1 He s                  7      0.063222  2 He s          
+     1      0.600600  1 He s                  6      0.600600  2 He s          
+     2      0.065580  1 He s                  7      0.065580  2 He s          
 
- Vector    2  Occ=1.000000D+00  E=-1.112724D+00  Symmetry=b2
-              MO Center= -1.0D-30,  6.5D-16,  1.3D-15, r^2= 6.4D-01
+ Vector    2  Occ=1.000000D+00  E=-1.116097D+00  Symmetry=b2
+              MO Center=  6.5D-26,  4.2D-16, -1.1D-15, r^2= 6.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.697776  1 He s                  6     -0.697776  2 He s          
-     2      0.136295  1 He s                  7     -0.136295  2 He s          
+     1      0.695743  1 He s                  6     -0.695743  2 He s          
+     2      0.148772  1 He s                  7     -0.148772  2 He s          
 
- Vector    3  Occ=0.000000D+00  E=-1.484111D-01  Symmetry=b1
-              MO Center= -5.6D-33,  5.7D-20,  1.4D-47, r^2= 2.1D+00
+ Vector    3  Occ=0.000000D+00  E=-1.508689D-01  Symmetry=a1
+              MO Center= -1.2D-48, -6.5D-18, -2.1D-14, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.551445  1 He px                 8      0.551445  2 He px         
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
 
- Vector    4  Occ=0.000000D+00  E=-1.484111D-01  Symmetry=a1
-              MO Center= -9.2D-58,  7.8D-18,  2.3D-12, r^2= 2.1D+00
+ Vector    4  Occ=0.000000D+00  E=-1.508689D-01  Symmetry=b1
+              MO Center= -2.0D-31,  1.1D-17, -1.6D-49, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.551445  1 He pz                10      0.551445  2 He pz         
+     3      0.551445  1 He px                 8      0.551445  2 He px         
 
- Vector    5  Occ=0.000000D+00  E=-3.788663D-02  Symmetry=a1
-              MO Center=  1.3D-33, -2.6D-15,  1.4D-12, r^2= 3.1D+00
+ Vector    5  Occ=0.000000D+00  E=-3.409852D-02  Symmetry=a1
+              MO Center=  5.7D-40,  1.2D-14,  1.1D-14, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.676345  1 He py                 9     -0.676345  2 He py         
-     2      0.640805  1 He s                  7      0.640805  2 He s          
-     1     -0.281974  1 He s                  6     -0.281974  2 He s          
+     4      0.675157  1 He py                 9     -0.675157  2 He py         
+     2      0.641765  1 He s                  7      0.641765  2 He s          
+     1     -0.284680  1 He s                  6     -0.284680  2 He s          
 
- Vector    6  Occ=0.000000D+00  E=-9.338237D-03  Symmetry=b2
-              MO Center=  7.7D-28,  1.7D-15, -1.1D-13, r^2= 3.5D+00
+ Vector    6  Occ=0.000000D+00  E=-3.413160D-03  Symmetry=b2
+              MO Center= -3.6D-18, -1.2D-14,  1.2D-14, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.587430  1 He s                  4     -1.581463  1 He py         
-     7     -1.587430  2 He s                  9     -1.581463  2 He py         
-     1      0.336884  1 He s                  6     -0.336884  2 He s          
+     4     -1.558986  1 He py                 9     -1.558986  2 He py         
+     2      1.541948  1 He s                  7     -1.541948  2 He s          
+     1      0.342806  1 He s                  6     -0.342806  2 He s          
 
- Vector    7  Occ=0.000000D+00  E= 8.708146D-02  Symmetry=a2
-              MO Center=  9.7D-25,  1.1D-18,  4.6D-36, r^2= 2.9D+00
+ Vector    7  Occ=0.000000D+00  E= 8.996733D-02  Symmetry=a2
+              MO Center=  3.6D-18,  1.1D-18,  1.4D-49, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
- Vector    8  Occ=0.000000D+00  E= 8.708146D-02  Symmetry=b2
-              MO Center= -9.7D-25,  4.3D-17,  2.1D-13, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      1.185520  1 He pz                10     -1.185520  2 He pz         
-
- Vector    9  Occ=0.000000D+00  E= 1.926610D-01  Symmetry=a1
-              MO Center= -7.9D-34,  1.1D-15, -3.9D-12, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.680860  1 He s                  6      0.680860  2 He s          
-     4      0.533814  1 He py                 9     -0.533814  2 He py         
-     2     -0.473880  1 He s                  7     -0.473880  2 He s          
-
- Vector   10  Occ=0.000000D+00  E= 6.223565D-01  Symmetry=b2
-              MO Center=  7.8D-30, -3.2D-16, -9.3D-14, r^2= 2.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      6.304282  1 He s                  7     -6.304282  2 He s          
-     4     -3.099371  1 He py                 9     -3.099371  2 He py         
-     1     -0.694431  1 He s                  6      0.694431  2 He s          
-
-
-                     DFT Final Beta Molecular Orbital Analysis
-                     -----------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.266226D+00  Symmetry=a1
-              MO Center= -6.0D-33,  7.6D-17, -6.4D-14, r^2= 5.7D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.566264  1 He s                  6      0.566264  2 He s          
-     2      0.095311  1 He s                  7      0.095311  2 He s          
-     4     -0.031792  1 He py                 9      0.031792  2 He py         
-
- Vector    2  Occ=0.000000D+00  E=-9.858286D-01  Symmetry=b2
-              MO Center=  1.2D-28, -1.4D-16, -1.1D-13, r^2= 6.9D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.662978  1 He s                  6     -0.662978  2 He s          
-     2      0.291207  1 He s                  7     -0.291207  2 He s          
-     4     -0.043210  1 He py                 9     -0.043210  2 He py         
-
- Vector    3  Occ=0.000000D+00  E=-1.416020D-01  Symmetry=a1
-              MO Center=  2.4D-49,  7.8D-18,  1.7D-13, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.551445  1 He pz                10      0.551445  2 He pz         
-
- Vector    4  Occ=0.000000D+00  E=-1.416020D-01  Symmetry=b1
-              MO Center= -1.3D-32,  5.7D-20, -9.8D-46, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.551445  1 He px                 8      0.551445  2 He px         
-
- Vector    5  Occ=0.000000D+00  E=-3.969887D-03  Symmetry=a1
-              MO Center= -2.6D-33,  4.1D-16, -1.1D-12, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.721074  1 He py                 9     -0.721074  2 He py         
-     2      0.595570  1 He s                  7      0.595570  2 He s          
-     1     -0.227995  1 He s                  6     -0.227995  2 He s          
-
- Vector    6  Occ=0.000000D+00  E= 2.973095D-02  Symmetry=b2
-              MO Center= -2.2D-16, -5.6D-17,  1.3D-11, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      1.842871  1 He s                  7     -1.842871  2 He s          
-     4     -1.703656  1 He py                 9     -1.703656  2 He py         
-     1      0.330742  1 He s                  6     -0.330742  2 He s          
-
- Vector    7  Occ=0.000000D+00  E= 1.075164D-01  Symmetry=a2
-              MO Center=  2.2D-16, -1.9D-19,  2.7D-25, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      1.185520  1 He px                 8     -1.185520  2 He px         
-
- Vector    8  Occ=0.000000D+00  E= 1.075164D-01  Symmetry=b2
-              MO Center=  1.8D-20,  4.3D-17, -1.4D-11, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      1.185520  1 He pz                10     -1.185520  2 He pz         
-
- Vector    9  Occ=0.000000D+00  E= 2.377408D-01  Symmetry=a1
-              MO Center=  9.3D-34,  8.5D-16,  1.0D-12, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.730604  1 He s                  6      0.730604  2 He s          
-     2     -0.524788  1 He s                  7     -0.524788  2 He s          
-     4      0.470934  1 He py                 9     -0.470934  2 He py         
-
- Vector   10  Occ=0.000000D+00  E= 6.793322D-01  Symmetry=b2
-              MO Center= -1.2D-18,  8.0D-16,  1.9D-12, r^2= 2.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      6.229086  1 He s                  7     -6.229086  2 He s          
-     4     -3.033622  1 He py                 9     -3.033622  2 He py         
-     1     -0.730538  1 He s                  6      0.730538  2 He s          
-
-
-   alpha - beta orbital overlaps 
-   ----------------------------- 
-
-
-   alpha      1      2      3      4      5      6      7      8      9     10
-    beta      1      2      4      3      5      6      7      8      9     10
- overlap   0.999  0.999  1.000  1.000  0.996  0.999  1.000  1.000  0.995  0.999
-
-
-     --------------------------
-     Expectation value of S2:  
-     --------------------------
-      <S2> =      0.7524 (Exact =     0.7500)
-
-
- center of mass
- --------------
- x =   0.00000000 y =   0.00000000 z =   0.00000000
-
- moments of inertia (a.u.)
- ------------------
-           9.616695067604           0.000000000000           0.000000000000
-           0.000000000000           0.000000000000           0.000000000000
-           0.000000000000           0.000000000000           9.616695067604
-
-     Multipole analysis of the density
-     ---------------------------------
-
-     L   x y z        total         alpha         beta         nuclear
-     -   - - -        -----         -----         ----         -------
-     0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
-
-     1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -0.000000     -0.000000      0.000000      0.000000
-
-     2   2 0 0     -0.946880     -0.590492     -0.356388      0.000000
-     2   1 1 0      0.000000      0.000000      0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0      0.423339     -3.066748     -1.315138      4.805224
-     2   0 1 1     -0.000000     -0.000000      0.000000      0.000000
-     2   0 0 2     -0.946880     -0.590492     -0.356388      0.000000
-
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  spin polarized.
-          No. of atoms     :     2
-          No. of electrons :     3
-           Alpha electrons :     2
-            Beta electrons :     1
-          Charge           :     1
-          Spin multiplicity:     2
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
-          AO basis - number of functions:    10
-                     number of shells:     6
-          A Charge density fitting basis will be used.
-          CD basis - number of functions:    26
-                     number of shells:    12
-          Convergence on energy requested:  1.00D-10
-          Convergence on density requested:  1.00D-05
-          Convergence on gradient requested:  5.00D-04
-
-              XC Information
-              --------------
-           Filatov Thiel 1997 Method XC Functional
-                        Slater Exchange Functional  1.000 local    
-            Filatov Thiel 1997 Method X Functional  1.000 non-local
-            Filatov Thiel 1997 Method C Functional  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          he                  0.35       49           6.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    49
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho:  1.00D-13
-          AO Gaussian exp screening on grid/accAOfunc:  23
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul:  1.00D-11
-
-  int_init: cando_txs set to always be  F
-  intd_init: cando_txs set to always be  F
-
-
-                            NWChem DFT Gradient Module
-                            --------------------------
-
-
-                                      XC ft97
-
-
-
-  charge          =   1.00
-  wavefunction    = open shell
-
-  Using symmetry
-
-
-                         DFT ENERGY GRADIENTS
-
-    atom               coordinates                        gradient
-                 x          y          z           x          y          z
-   1 he      0.000000   1.096041   0.000000    0.000000  -0.015514   0.000000
-   2 he      0.000000  -1.096041   0.000000    0.000000   0.015514   0.000000
-
-                 ----------------------------------------
-                 |  Time  |  1-e(secs)   |  2-e(secs)   |
-                 ----------------------------------------
-                 |  CPU   |       0.00   |       0.00   |
-                 ----------------------------------------
-                 |  WALL  |       0.00   |       0.00   |
-                 ----------------------------------------
-
- Task  times  cpu:        0.1s     wall:        0.1s
-
-
-                                NWChem Input Module
-                                -------------------
-
-
-                                      XC BOP
-                                      ------
-
-                                 NWChem DFT Module
-                                 -----------------
-
-
-                                      XC BOP
-
-
-
-
- Summary of "ao basis" -> "ao basis" (cartesian)
- ------------------------------------------------------------------------------
-       Tag                 Description            Shells   Functions and Types
- ---------------- ------------------------------  ------  ---------------------
- he               modified:DZVP (DFT Orbital)        3        5   2s1p
-
-
-      Symmetry analysis of basis
-      --------------------------
-
-        a1          4
-        a2          1
-        b1          1
-        b2          4
-
-  Caching 1-el integrals 
-
-            General Information
-            -------------------
-          SCF calculation type: DFT
-          Wavefunction type:  spin polarized.
-          No. of atoms     :     2
-          No. of electrons :     3
-           Alpha electrons :     2
-            Beta electrons :     1
-          Charge           :     1
-          Spin multiplicity:     2
-          Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
-          AO basis - number of functions:    10
-                     number of shells:     6
-          A Charge density fitting basis will be used.
-          CD basis - number of functions:    26
-                     number of shells:    12
-          Convergence on energy requested:  1.00D-10
-          Convergence on density requested:  1.00D-05
-          Convergence on gradient requested:  5.00D-04
-
-              XC Information
-              --------------
-                          BOP Method XC Functional
-                    Becke 1988 Exchange Functional  1.000          
-                  OP_Becke88 Correlation Potential  1.000          
-
-             Grid Information
-             ----------------
-          Grid used for XC integration:  medium    
-          Radial quadrature: Mura-Knowles        
-          Angular quadrature: Lebedev. 
-          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
-          ---              ---------- --------- --------- ---------
-          he                  0.35       49           6.0       434
-          Grid pruning is: on 
-          Number of quadrature shells:    49
-          Spatial weights used:  Erf1
-
-          Convergence Information
-          -----------------------
-          Convergence aids based upon iterative change in 
-          total energy or number of iterations. 
-          Levelshifting, if invoked, occurs when the 
-          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
-          DIIS, if invoked, will attempt to extrapolate 
-          using up to (NFOCK): 10 stored Fock matrices.
-
-                    Damping( 0%)  Levelshifting(0.5)       DIIS
-                  --------------- ------------------- ---------------
-          dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
-
-
-      Screening Tolerance Information
-      -------------------------------
-          Density screening/tol_rho:  1.00D-13
-          AO Gaussian exp screening on grid/accAOfunc:  23
-          CD Gaussian exp screening on grid/accCDfunc:  20
-          XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul:  1.00D-11
-
-
- Loading old vectors from job with title :
-
-XC ft97
-
-
-   Symmetry analysis of molecular orbitals - initial alpha
-   -------------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 b2          3 b1          4 a1          5 a1      
-     6 b2          7 a2          8 b2          9 a1         10 b2      
-
-
-   Symmetry analysis of molecular orbitals - initial beta
-   ------------------------------------------------------
-
-  Numbering of irreducible representations: 
-
-     1 a1          2 a2          3 b1          4 b2      
-
-  Orbital symmetries:
-
-     1 a1          2 b2          3 a1          4 b1          5 a1      
-     6 b2          7 a2          8 b2          9 a1         10 b2      
-
-   Time after variat. SCF:      1.1
-
-      3 Center 2 Electron Integral Information
-      ----------------------------------------
-          Maximum number of 3-center 2e- integrals is:            2600.
-            This is reduced with Schwarz screening to:            1950.
-            Incore requires a per proc buffer size of:            1951.
-          Minimum dble words available (all nodes) is:       101943188
-                   This is reduced (for later use) to:       101767044
-                      proc 0 Suggested buffer size is:            1951
-                         Max Suggested buffer size is:            1951
-                              no. integral batches is:            1000
-
-           0.002 MW buffer allocated for incore 3-center 
-          2e- integral storage on stack. 
-   Time prior to 1st pass:      1.1
-
- Grid_pts file          = ./he2+.gridpts.0
- Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      9        Max. recs in file   = *********
-
-
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-
-           Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       30.51            30512000
-          Stack Space remaining (MW):       50.97            50969228
-
-   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
- ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0361273861 -6.86D+00  2.65D-03  6.78D-05     1.1
-                                                     8.03D-04  7.89D-05
-
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     2     -5.0361801229 -5.27D-05  1.53D-04  2.05D-07     1.1
-                                                     1.15D-04  1.20D-06
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     3     -5.0361806374 -5.15D-07  1.55D-05  6.64D-09     1.1
-                                                     2.80D-06  1.20D-09
-
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-  Symmetry fudging
- d= 0,ls=0.0,diis     4     -5.0361806398 -2.37D-09  5.18D-07  5.09D-12     1.2
-                                                     2.76D-07  8.91D-12
-
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     5     -5.0361806398 -4.23D-12  4.51D-09  4.88D-16     1.2
-                                                     2.49D-09  6.73D-16
-
-
-         Total DFT energy =       -5.036180639794
-      One electron energy =       -8.751213926644
-           Coulomb energy =        3.569453716169
-    Exchange-Corr. energy =       -1.679169563800
- Nuclear repulsion energy =        1.824749134482
-
- Numeric. integr. density =        2.999999845004
-
-     Total iterative time =      0.1s
-
-
-
-                  Occupations of the irreducible representations
-                  ----------------------------------------------
-
-                     irrep           alpha         beta
-                     --------     --------     --------
-                     a1                1.0          1.0
-                     a2                0.0          0.0
-                     b1                0.0          0.0
-                     b2                1.0          0.0
-
-
-                    DFT Final Alpha Molecular Orbital Analysis
-                    ------------------------------------------
-
- Vector    1  Occ=1.000000D+00  E=-1.371270D+00  Symmetry=a1
-              MO Center= -1.9D-32, -7.6D-16,  9.8D-16, r^2= 5.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.600600  1 He s                  6      0.600600  2 He s          
-     2      0.065580  1 He s                  7      0.065580  2 He s          
-
- Vector    2  Occ=1.000000D+00  E=-1.116097D+00  Symmetry=b2
-              MO Center= -1.5D-28,  8.2D-16, -1.1D-15, r^2= 6.5D-01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.695743  1 He s                  6     -0.695743  2 He s          
-     2      0.148772  1 He s                  7     -0.148772  2 He s          
-
- Vector    3  Occ=0.000000D+00  E=-1.508689D-01  Symmetry=b1
-              MO Center= -2.9D-32, -3.6D-18, -3.0D-47, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.551445  1 He px                 8      0.551445  2 He px         
-
- Vector    4  Occ=0.000000D+00  E=-1.508689D-01  Symmetry=a1
-              MO Center=  1.4D-60, -6.5D-18, -2.1D-14, r^2= 2.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.551445  1 He pz                10      0.551445  2 He pz         
-
- Vector    5  Occ=0.000000D+00  E=-3.409852D-02  Symmetry=a1
-              MO Center= -2.4D-33, -4.9D-17,  1.1D-14, r^2= 3.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.675157  1 He py                 9     -0.675157  2 He py         
-     2      0.641765  1 He s                  7      0.641765  2 He s          
-     1     -0.284680  1 He s                  6     -0.284680  2 He s          
-
- Vector    6  Occ=0.000000D+00  E=-3.413162D-03  Symmetry=b2
-              MO Center= -5.6D-44,  5.8D-16,  1.1D-14, r^2= 3.5D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4     -1.558986  1 He py                 9     -1.558986  2 He py         
-     2      1.541948  1 He s                  7     -1.541948  2 He s          
-     1      0.342806  1 He s                  6     -0.342806  2 He s          
-
- Vector    7  Occ=0.000000D+00  E= 8.996733D-02  Symmetry=a2
-              MO Center=  1.5D-28,  5.0D-17, -1.6D-70, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      1.185520  1 He px                 8     -1.185520  2 He px         
-
- Vector    8  Occ=0.000000D+00  E= 8.996733D-02  Symmetry=b2
-              MO Center= -4.7D-73, -6.0D-18, -5.3D-15, r^2= 2.9D+00
+ Vector    8  Occ=0.000000D+00  E= 8.996733D-02  Symmetry=b2
+              MO Center= -1.0D-62,  4.3D-17, -6.7D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 1.846444D-01  Symmetry=a1
-              MO Center=  3.2D-33, -1.5D-15,  9.0D-15, r^2= 1.4D+00
+              MO Center= -8.9D-36, -5.4D-16,  9.0D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.681656  1 He s                  6      0.681656  2 He s          
@@ -4839,7 +4348,7 @@ XC ft97
      2     -0.472258  1 He s                  7     -0.472258  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.213272D-01  Symmetry=b2
-              MO Center=  4.4D-46,  2.8D-15, -4.3D-15, r^2= 2.6D+00
+              MO Center= -1.0D-32, -1.3D-15, -4.0D-15, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.315279  1 He s                  7     -6.315279  2 He s          
@@ -4851,7 +4360,7 @@ XC ft97
                      -----------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.262589D+00  Symmetry=a1
-              MO Center= -1.5D-32,  6.8D-16,  1.3D-15, r^2= 5.7D-01
+              MO Center=  2.7D-34,  3.9D-17,  1.3D-15, r^2= 5.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.569691  1 He s                  6      0.569691  2 He s          
@@ -4859,27 +4368,27 @@ XC ft97
      4     -0.029417  1 He py                 9      0.029417  2 He py         
 
  Vector    2  Occ=0.000000D+00  E=-9.852047D-01  Symmetry=b2
-              MO Center=  1.2D-22, -5.1D-16, -1.3D-15, r^2= 6.8D-01
+              MO Center=  2.7D-24,  1.9D-16, -1.3D-15, r^2= 6.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.666814  1 He s                  6     -0.666814  2 He s          
      2      0.262166  1 He s                  7     -0.262166  2 He s          
      4     -0.029714  1 He py                 9     -0.029714  2 He py         
 
- Vector    3  Occ=0.000000D+00  E=-1.425682D-01  Symmetry=b1
-              MO Center=  8.6D-18,  1.6D-16, -3.3D-26, r^2= 2.1D+00
+ Vector    3  Occ=0.000000D+00  E=-1.425682D-01  Symmetry=a1
+              MO Center=  8.9D-25, -6.5D-18, -1.1D-14, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.551445  1 He px                 8      0.551445  2 He px         
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
 
- Vector    4  Occ=0.000000D+00  E=-1.425682D-01  Symmetry=a1
-              MO Center= -4.3D-23,  7.8D-18, -1.1D-14, r^2= 2.1D+00
+ Vector    4  Occ=0.000000D+00  E=-1.425682D-01  Symmetry=b1
+              MO Center= -3.6D-20,  1.1D-17, -2.8D-30, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.551445  1 He pz                10      0.551445  2 He pz         
+     3      0.551445  1 He px                 8      0.551445  2 He px         
 
- Vector    5  Occ=0.000000D+00  E=-4.781657D-03  Symmetry=a1
-              MO Center= -1.0D-18,  4.4D-17,  5.0D-15, r^2= 3.1D+00
+ Vector    5  Occ=0.000000D+00  E=-4.781659D-03  Symmetry=a1
+              MO Center= -6.9D-20, -2.0D-16,  5.0D-15, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.707452  1 He py                 9     -0.707452  2 He py         
@@ -4887,7 +4396,7 @@ XC ft97
      1     -0.248620  1 He s                  6     -0.248620  2 He s          
 
  Vector    6  Occ=0.000000D+00  E= 3.112699D-02  Symmetry=b2
-              MO Center= -4.0D-33, -6.1D-16,  2.3D-14, r^2= 3.5D+00
+              MO Center= -3.2D-36,  5.1D-17,  2.1D-14, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.720615  1 He s                  7     -1.720615  2 He s          
@@ -4895,19 +4404,19 @@ XC ft97
      1      0.344350  1 He s                  6     -0.344350  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 1.082026D-01  Symmetry=a2
-              MO Center= -1.2D-22,  1.1D-18, -6.2D-41, r^2= 2.9D+00
+              MO Center= -2.7D-24,  1.1D-18, -1.9D-49, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 1.082026D-01  Symmetry=b2
-              MO Center=  3.1D-49, -1.9D-17, -1.5D-14, r^2= 2.9D+00
+              MO Center= -4.1D-52,  4.3D-17, -1.3D-14, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 2.239934D-01  Symmetry=a1
-              MO Center= -7.6D-18, -4.5D-16,  4.8D-15, r^2= 1.3D+00
+              MO Center=  1.0D-19, -3.1D-17,  4.9D-15, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.721151  1 He s                  6      0.721151  2 He s          
@@ -4915,7 +4424,7 @@ XC ft97
      4      0.491309  1 He py                 9     -0.491309  2 He py         
 
  Vector   10  Occ=0.000000D+00  E= 6.655053D-01  Symmetry=b2
-              MO Center=  8.9D-35, -9.8D-16, -6.2D-15, r^2= 2.5D+00
+              MO Center= -1.9D-34, -1.6D-15, -6.6D-15, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.265240  1 He s                  7     -6.265240  2 He s          
@@ -4956,14 +4465,14 @@ XC ft97
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0     -0.000000      0.000000     -0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
      1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
 
      2   2 0 0     -0.947004     -0.595053     -0.351951      0.000000
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
      2   0 2 0      0.416005     -3.070473     -1.318746      4.805224
-     2   0 1 1     -0.000000     -0.000000      0.000000      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
      2   0 0 2     -0.947004     -0.595053     -0.351951      0.000000
 
 
@@ -4978,7 +4487,7 @@ XC ft97
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -5018,7 +4527,7 @@ XC ft97
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -5072,6 +4581,7 @@ XC ft97
                                      XC TPSS03
                                      ---------
 
+
                                  NWChem DFT Module
                                  -----------------
 
@@ -5109,7 +4619,7 @@ XC ft97
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -5148,7 +4658,7 @@ XC ft97
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -5174,7 +4684,7 @@ XC BOP
 
   Orbital symmetries:
 
-     1 a1          2 b2          3 b1          4 a1          5 a1      
+     1 a1          2 b2          3 a1          4 b1          5 a1      
      6 b2          7 a2          8 b2          9 a1         10 b2      
 
 
@@ -5187,52 +4697,46 @@ XC BOP
 
   Orbital symmetries:
 
-     1 a1          2 b2          3 b1          4 a1          5 a1      
+     1 a1          2 b2          3 a1          4 b1          5 a1      
      6 b2          7 a2          8 b2          9 a1         10 b2      
 
-   Time after variat. SCF:      1.2
+   Time after variat. SCF:      1.4
 
       3 Center 2 Electron Integral Information
       ----------------------------------------
           Maximum number of 3-center 2e- integrals is:            2600.
             This is reduced with Schwarz screening to:            1950.
             Incore requires a per proc buffer size of:            1951.
-          Minimum dble words available (all nodes) is:       101943188
-                   This is reduced (for later use) to:       101767044
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
                       proc 0 Suggested buffer size is:            1951
                          Max Suggested buffer size is:            1951
                               no. integral batches is:            1000
 
            0.002 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      1.2
+   Time prior to 1st pass:      1.4
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
  Max. records in memory =      9        Max. recs in file   = *********
 
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
-
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
+  Symmetry fudging
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
-
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       30.51            30512000
-          Stack Space remaining (MW):       50.97            50969228
+           Heap Space remaining (MW):        6.70             6703476
+          Stack Space remaining (MW):       13.10            13103988
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0285183415 -6.85D+00  1.98D-03  9.65D-05     1.2
+ d= 0,ls=0.0,diis     1     -5.0285183415 -6.85D+00  1.98D-03  9.65D-05     1.4
                                                      1.23D-03  2.05D-04
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
@@ -5245,10 +4749,7 @@ XC BOP
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     2     -5.0286333071 -1.15D-04  1.89D-04  7.04D-07     1.3
+ d= 0,ls=0.0,diis     2     -5.0286333071 -1.15D-04  1.89D-04  7.04D-07     1.4
                                                      1.62D-04  2.54D-06
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
@@ -5264,36 +4765,30 @@ XC BOP
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     3     -5.0286345208 -1.21D-06  2.48D-05  7.52D-09     1.3
+ d= 0,ls=0.0,diis     3     -5.0286345208 -1.21D-06  2.48D-05  7.52D-09     1.4
                                                      1.79D-06  2.60D-10
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
-
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
+  Symmetry fudging
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     4     -5.0286345233 -2.50D-09  7.48D-07  3.60D-11     1.3
+ d= 0,ls=0.0,diis     4     -5.0286345233 -2.50D-09  7.48D-07  3.60D-11     1.5
                                                      5.91D-07  4.28D-11
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
- d= 0,ls=0.0,diis     5     -5.0286345233 -2.44D-11  1.15D-08  1.51D-15     1.3
+ d= 0,ls=0.0,diis     5     -5.0286345233 -2.44D-11  1.15D-08  1.51D-15     1.5
                                                      2.10D-09  7.10D-16
 
 
@@ -5324,33 +4819,33 @@ XC BOP
                     ------------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.404806D+00  Symmetry=a1
-              MO Center= -5.6D-33, -1.8D-17, -6.8D-17, r^2= 5.5D-01
+              MO Center=  8.1D-32,  1.1D-15,  3.0D-16, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.603193  1 He s                  6      0.603193  2 He s          
      2      0.062499  1 He s                  7      0.062499  2 He s          
 
  Vector    2  Occ=1.000000D+00  E=-1.147377D+00  Symmetry=b2
-              MO Center=  1.1D-19,  1.9D-16,  5.0D-17, r^2= 6.4D-01
+              MO Center= -7.9D-21, -9.4D-16,  2.3D-16, r^2= 6.4D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.697336  1 He s                  6     -0.697336  2 He s          
      2      0.153875  1 He s                  7     -0.153875  2 He s          
 
  Vector    3  Occ=0.000000D+00  E=-1.582158D-01  Symmetry=b1
-              MO Center= -7.5D-33,  1.1D-17,  1.5D-49, r^2= 2.1D+00
+              MO Center= -1.2D-31,  1.1D-17,  8.0D-49, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.582158D-01  Symmetry=a1
-              MO Center=  1.0D-52, -6.5D-18, -1.7D-15, r^2= 2.1D+00
+              MO Center= -2.3D-52, -6.5D-18,  2.8D-15, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E=-3.745252D-02  Symmetry=a1
-              MO Center= -6.7D-34, -6.5D-17,  6.1D-16, r^2= 3.1D+00
+              MO Center= -5.7D-34, -2.4D-15, -2.0D-15, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.681699  1 He py                 9     -0.681699  2 He py         
@@ -5358,7 +4853,7 @@ XC BOP
      1     -0.274478  1 He s                  6     -0.274478  2 He s          
 
  Vector    6  Occ=0.000000D+00  E=-6.997001D-03  Symmetry=b2
-              MO Center=  3.1D-35,  8.3D-16, -4.7D-15, r^2= 3.5D+00
+              MO Center=  1.0D-16,  1.6D-15,  3.9D-15, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.573212  1 He s                  4     -1.574683  1 He py         
@@ -5366,19 +4861,19 @@ XC BOP
      1      0.336360  1 He s                  6     -0.336360  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 8.596295D-02  Symmetry=a2
-              MO Center= -1.1D-19,  1.1D-18,  3.5D-54, r^2= 2.9D+00
+              MO Center= -1.0D-16,  1.1D-18,  3.8D-47, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 8.596295D-02  Symmetry=b2
-              MO Center=  4.3D-65,  4.3D-17,  5.0D-15, r^2= 2.9D+00
+              MO Center=  1.5D-61,  4.3D-17, -3.4D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 1.836912D-01  Symmetry=a1
-              MO Center= -5.5D-34,  1.4D-15,  1.1D-15, r^2= 1.4D+00
+              MO Center= -6.2D-34, -1.3D-16, -1.1D-15, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.683548  1 He s                  6      0.683548  2 He s          
@@ -5386,7 +4881,7 @@ XC BOP
      2     -0.480361  1 He s                  7     -0.480361  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.294337D-01  Symmetry=b2
-              MO Center= -2.9D-36, -4.1D-15, -3.8D-16, r^2= 2.6D+00
+              MO Center=  5.1D-34,  1.1D-15, -7.8D-16, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.307441  1 He s                  7     -6.307441  2 He s          
@@ -5398,7 +4893,7 @@ XC BOP
                      -----------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.262045D+00  Symmetry=a1
-              MO Center= -7.0D-35, -8.3D-18,  4.4D-17, r^2= 5.7D-01
+              MO Center= -7.5D-33, -8.9D-17,  1.3D-16, r^2= 5.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.564794  1 He s                  6      0.564794  2 He s          
@@ -5406,7 +4901,7 @@ XC BOP
      4     -0.034271  1 He py                 9      0.034271  2 He py         
 
  Vector    2  Occ=0.000000D+00  E=-9.566942D-01  Symmetry=b2
-              MO Center=  3.2D-21,  6.6D-17, -1.2D-16, r^2= 7.0D-01
+              MO Center=  5.4D-23, -2.0D-17,  1.5D-16, r^2= 7.0D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.657668  1 He s                  6     -0.657668  2 He s          
@@ -5414,19 +4909,19 @@ XC BOP
      4     -0.037626  1 He py                 9     -0.037626  2 He py         
 
  Vector    3  Occ=0.000000D+00  E=-1.412028D-01  Symmetry=b1
-              MO Center=  1.1D-32,  5.7D-20, -2.3D-48, r^2= 2.1D+00
+              MO Center=  7.5D-33,  1.1D-17,  1.2D-54, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.412028D-01  Symmetry=a1
-              MO Center=  7.0D-55, -6.5D-18,  1.3D-15, r^2= 2.1D+00
+              MO Center=  3.8D-61, -6.5D-18, -1.3D-15, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E= 2.784626D-04  Symmetry=a1
-              MO Center=  2.8D-33, -6.5D-18,  7.4D-16, r^2= 3.1D+00
+              MO Center=  1.0D-36,  1.6D-16,  4.4D-16, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.714422  1 He py                 9     -0.714422  2 He py         
@@ -5434,7 +4929,7 @@ XC BOP
      1     -0.237118  1 He s                  6     -0.237118  2 He s          
 
  Vector    6  Occ=0.000000D+00  E= 4.182211D-02  Symmetry=b2
-              MO Center= -1.3D-18,  2.1D-16, -3.5D-15, r^2= 3.5D+00
+              MO Center= -4.4D-16,  1.2D-15, -5.7D-15, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.772663  1 He s                  7     -1.772663  2 He s          
@@ -5442,19 +4937,19 @@ XC BOP
      1      0.345174  1 He s                  6     -0.345174  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 1.105569D-01  Symmetry=a2
-              MO Center=  1.3D-18,  1.1D-18, -5.8D-51, r^2= 2.9D+00
+              MO Center=  4.4D-16,  5.0D-17, -1.1D-45, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 1.105569D-01  Symmetry=b2
-              MO Center=  1.9D-62,  4.3D-17,  4.9D-15, r^2= 2.9D+00
+              MO Center= -1.1D-60, -1.9D-17,  5.8D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 2.415091D-01  Symmetry=a1
-              MO Center=  1.7D-34, -4.4D-17, -2.1D-15, r^2= 1.3D+00
+              MO Center=  6.1D-36,  1.9D-15,  7.7D-16, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.728836  1 He s                  6      0.728836  2 He s          
@@ -5462,7 +4957,7 @@ XC BOP
      4      0.480796  1 He py                 9     -0.480796  2 He py         
 
  Vector   10  Occ=0.000000D+00  E= 6.863422D-01  Symmetry=b2
-              MO Center=  2.3D-34,  1.6D-15, -1.2D-15, r^2= 2.5D+00
+              MO Center= -1.1D-32, -2.8D-16, -2.1D-16, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.249272  1 He s                  7     -6.249272  2 He s          
@@ -5504,13 +4999,13 @@ XC BOP
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000     -0.000000      0.000000
-     1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
 
      2   2 0 0     -0.948301     -0.590006     -0.358294      0.000000
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000      0.000000
      2   0 2 0      0.436541     -3.058393     -1.310290      4.805224
-     2   0 1 1     -0.000000     -0.000000      0.000000      0.000000
+     2   0 1 1      0.000000      0.000000     -0.000000      0.000000
      2   0 0 2     -0.948301     -0.590006     -0.358294      0.000000
 
 
@@ -5525,7 +5020,7 @@ XC BOP
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -5564,7 +5059,7 @@ XC BOP
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -5655,7 +5150,7 @@ XC BOP
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -5694,7 +5189,7 @@ XC BOP
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -5736,22 +5231,22 @@ XC TPSS03
      1 a1          2 b2          3 b1          4 a1          5 a1      
      6 b2          7 a2          8 b2          9 a1         10 b2      
 
-   Time after variat. SCF:      1.4
+   Time after variat. SCF:      1.5
 
       3 Center 2 Electron Integral Information
       ----------------------------------------
           Maximum number of 3-center 2e- integrals is:            2600.
             This is reduced with Schwarz screening to:            1950.
             Incore requires a per proc buffer size of:            1951.
-          Minimum dble words available (all nodes) is:       101943188
-                   This is reduced (for later use) to:       101767044
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
                       proc 0 Suggested buffer size is:            1951
                          Max Suggested buffer size is:            1951
                               no. integral batches is:            1000
 
            0.002 MW buffer allocated for incore 3-center 
           2e- integral storage on stack. 
-   Time prior to 1st pass:      1.4
+   Time prior to 1st pass:      1.5
 
  Grid_pts file          = ./he2+.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
@@ -5762,44 +5257,37 @@ XC TPSS03
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):       30.51            30512000
-          Stack Space remaining (MW):       50.97            50969228
+           Heap Space remaining (MW):        6.70             6703476
+          Stack Space remaining (MW):       13.10            13103988
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1     -5.0133666208 -6.84D+00  2.63D-03  5.02D-04     1.4
+ d= 0,ls=0.0,diis     1     -5.0133666208 -6.84D+00  2.63D-03  5.02D-04     1.6
                                                      1.63D-03  3.47D-04
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
-  Symmetry fudging
- d= 0,ls=0.0,diis     2     -5.0136892280 -3.23D-04  2.21D-05  7.06D-08     1.4
+ d= 0,ls=0.0,diis     2     -5.0136892280 -3.23D-04  2.21D-05  7.06D-08     1.6
                                                      2.82D-04  7.74D-06
 
- !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
-
-  Symmetry fudging
-
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
+  Symmetry fudging
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
@@ -5807,20 +5295,20 @@ XC TPSS03
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     3     -5.0136918857 -2.66D-06  7.00D-05  1.25D-07     1.4
+ d= 0,ls=0.0,diis     3     -5.0136918857 -2.66D-06  7.00D-05  1.25D-07     1.6
                                                      1.12D-05  2.08D-08
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
 
  !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     4     -5.0136919293 -4.36D-08  1.02D-06  9.80D-12     1.5
+ d= 0,ls=0.0,diis     4     -5.0136919293 -4.36D-08  1.02D-06  9.80D-12     1.7
                                                      6.40D-07  4.50D-11
 
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
@@ -5833,10 +5321,7 @@ XC TPSS03
  !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
 
   Symmetry fudging
-
- !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
-
- d= 0,ls=0.0,diis     5     -5.0136919294 -1.86D-11  2.72D-08  2.34D-15     1.5
+ d= 0,ls=0.0,diis     5     -5.0136919294 -1.86D-11  2.72D-08  2.34D-15     1.7
                                                      2.87D-09  1.01D-15
 
 
@@ -5848,7 +5333,7 @@ XC TPSS03
 
  Numeric. integr. density =        2.999999841787
 
-     Total iterative time =      0.1s
+     Total iterative time =      0.2s
 
 
 
@@ -5867,33 +5352,33 @@ XC TPSS03
                     ------------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.363872D+00  Symmetry=a1
-              MO Center=  4.1D-28,  9.9D-16,  6.4D-16, r^2= 5.5D-01
+              MO Center= -6.9D-27, -6.9D-16, -9.4D-17, r^2= 5.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.598200  1 He s                  6      0.598200  2 He s          
      2      0.068851  1 He s                  7      0.068851  2 He s          
 
  Vector    2  Occ=1.000000D+00  E=-1.108505D+00  Symmetry=b2
-              MO Center= -1.8D-29, -1.1D-15,  4.7D-16, r^2= 6.5D-01
+              MO Center= -2.3D-23,  5.4D-16,  1.5D-17, r^2= 6.5D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.691950  1 He s                  6     -0.691950  2 He s          
      2      0.161808  1 He s                  7     -0.161808  2 He s          
 
  Vector    3  Occ=0.000000D+00  E=-1.545163D-01  Symmetry=b1
-              MO Center= -4.1D-28,  1.1D-17,  1.8D-53, r^2= 2.1D+00
+              MO Center=  6.9D-27,  1.1D-17,  8.6D-52, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      0.551445  1 He px                 8      0.551445  2 He px         
 
  Vector    4  Occ=0.000000D+00  E=-1.545163D-01  Symmetry=a1
-              MO Center=  8.8D-65,  7.8D-18, -6.9D-15, r^2= 2.1D+00
+              MO Center= -3.6D-55, -6.5D-18,  7.3D-16, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E=-3.626311D-02  Symmetry=a1
-              MO Center= -6.4D-35,  5.3D-15,  2.0D-15, r^2= 3.1D+00
+              MO Center= -6.4D-35, -1.2D-14, -5.5D-16, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.680763  1 He py                 9     -0.680763  2 He py         
@@ -5901,7 +5386,7 @@ XC TPSS03
      1     -0.279721  1 He s                  6     -0.279721  2 He s          
 
  Vector    6  Occ=0.000000D+00  E=-7.486792D-03  Symmetry=b2
-              MO Center=  1.1D-16, -4.8D-15, -3.3D-16, r^2= 3.5D+00
+              MO Center=  1.1D-16,  1.1D-14, -1.2D-15, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.623679  1 He s                  7     -1.623679  2 He s          
@@ -5909,19 +5394,19 @@ XC TPSS03
      1      0.337021  1 He s                  6     -0.337021  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 8.582153D-02  Symmetry=a2
-              MO Center= -1.1D-16,  1.1D-18, -4.1D-48, r^2= 2.9D+00
+              MO Center= -1.1D-16,  1.1D-18, -1.5D-47, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 8.582153D-02  Symmetry=b2
-              MO Center= -1.1D-61,  4.3D-17, -1.9D-15, r^2= 2.9D+00
+              MO Center= -2.3D-62,  4.3D-17,  2.0D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 1.997051D-01  Symmetry=a1
-              MO Center= -2.6D-35, -8.1D-17,  4.2D-15, r^2= 1.4D+00
+              MO Center= -1.5D-34, -1.7D-15, -8.8D-17, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.685807  1 He s                  6      0.685807  2 He s          
@@ -5929,7 +5414,7 @@ XC TPSS03
      2     -0.478784  1 He s                  7     -0.478784  2 He s          
 
  Vector   10  Occ=0.000000D+00  E= 6.349094D-01  Symmetry=b2
-              MO Center= -7.8D-33,  3.8D-15,  1.7D-15, r^2= 2.6D+00
+              MO Center= -1.9D-33,  2.8D-15, -7.7D-16, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.294439  1 He s                  7     -6.294439  2 He s          
@@ -5941,7 +5426,7 @@ XC TPSS03
                      -----------------------------------------
 
  Vector    1  Occ=1.000000D+00  E=-1.263241D+00  Symmetry=a1
-              MO Center=  3.3D-36,  8.0D-19, -4.7D-16, r^2= 5.7D-01
+              MO Center=  3.6D-37, -8.2D-16,  7.3D-16, r^2= 5.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.571664  1 He s                  6      0.571664  2 He s          
@@ -5949,26 +5434,26 @@ XC TPSS03
      4     -0.028513  1 He py                 9      0.028513  2 He py         
 
  Vector    2  Occ=0.000000D+00  E=-1.001057D+00  Symmetry=b2
-              MO Center=  3.0D-53,  2.2D-17, -4.1D-17, r^2= 6.7D-01
+              MO Center=  3.1D-22,  5.5D-16,  1.0D-16, r^2= 6.7D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.673834  1 He s                  6     -0.673834  2 He s          
      2      0.236982  1 He s                  7     -0.236982  2 He s          
 
- Vector    3  Occ=0.000000D+00  E=-1.423050D-01  Symmetry=a1
-              MO Center= -1.3D-98, -6.5D-18,  6.4D-15, r^2= 2.1D+00
+ Vector    3  Occ=0.000000D+00  E=-1.423050D-01  Symmetry=b1
+              MO Center= -1.2D-32,  1.1D-17,  9.3D-50, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.551445  1 He pz                10      0.551445  2 He pz         
+     3      0.551445  1 He px                 8      0.551445  2 He px         
 
- Vector    4  Occ=0.000000D+00  E=-1.423050D-01  Symmetry=b1
-              MO Center=  9.9D-35,  1.1D-17, -3.9D-83, r^2= 2.1D+00
+ Vector    4  Occ=0.000000D+00  E=-1.423050D-01  Symmetry=a1
+              MO Center=  2.1D-53, -6.5D-18, -6.0D-15, r^2= 2.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.551445  1 He px                 8      0.551445  2 He px         
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
 
  Vector    5  Occ=0.000000D+00  E= 1.341542D-04  Symmetry=a1
-              MO Center= -5.9D-35,  5.0D-15, -2.9D-15, r^2= 3.1D+00
+              MO Center=  1.0D-34,  2.1D-15,  1.6D-15, r^2= 3.1D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      0.704550  1 He py                 9     -0.704550  2 He py         
@@ -5976,7 +5461,7 @@ XC TPSS03
      1     -0.252539  1 He s                  6     -0.252539  2 He s          
 
  Vector    6  Occ=0.000000D+00  E= 3.213524D-02  Symmetry=b2
-              MO Center= -9.9D-39, -5.2D-15,  6.9D-15, r^2= 3.5D+00
+              MO Center=  1.0D-37, -2.9D-15,  3.1D-15, r^2= 3.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      1.699504  1 He s                  7     -1.699504  2 He s          
@@ -5984,19 +5469,19 @@ XC TPSS03
      1      0.341405  1 He s                  6     -0.341405  2 He s          
 
  Vector    7  Occ=0.000000D+00  E= 1.105384D-01  Symmetry=a2
-              MO Center= -4.5D-41,  1.1D-18, -1.2D-61, r^2= 2.9D+00
+              MO Center= -3.1D-22,  5.0D-17,  5.2D-59, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      3      1.185520  1 He px                 8     -1.185520  2 He px         
 
  Vector    8  Occ=0.000000D+00  E= 1.105384D-01  Symmetry=b2
-              MO Center=  3.0D-70,  4.3D-17, -6.4D-15, r^2= 2.9D+00
+              MO Center=  9.7D-68, -1.9D-17, -4.0D-15, r^2= 2.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      5      1.185520  1 He pz                10     -1.185520  2 He pz         
 
  Vector    9  Occ=0.000000D+00  E= 2.361846D-01  Symmetry=a1
-              MO Center=  1.0D-34,  4.4D-17, -3.0D-15, r^2= 1.3D+00
+              MO Center= -1.5D-34,  2.9D-17,  3.7D-15, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      1      0.718222  1 He s                  6      0.718222  2 He s          
@@ -6004,7 +5489,7 @@ XC TPSS03
      4      0.495515  1 He py                 9     -0.495515  2 He py         
 
  Vector   10  Occ=0.000000D+00  E= 6.805295D-01  Symmetry=b2
-              MO Center= -2.3D-40, -3.1D-16, -5.1D-16, r^2= 2.5D+00
+              MO Center=  4.0D-39,  2.9D-16,  7.9D-16, r^2= 2.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      6.272002  1 He s                  7     -6.272002  2 He s          
@@ -6017,7 +5502,7 @@ XC TPSS03
 
 
    alpha      1      2      3      4      5      6      7      8      9     10
-    beta      1      2      4      3      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
  overlap   0.999  1.000  1.000  1.000  0.999  1.000  1.000  1.000  0.998  1.000
 
 
@@ -6045,8 +5530,8 @@ XC TPSS03
      0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
 
      1   1 0 0      0.000000      0.000000      0.000000      0.000000
-     1   0 1 0      0.000000      0.000000      0.000000      0.000000
-     1   0 0 1     -0.000000     -0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
 
      2   2 0 0     -0.951451     -0.602038     -0.349413      0.000000
      2   1 1 0      0.000000      0.000000      0.000000      0.000000
@@ -6067,7 +5552,7 @@ XC TPSS03
           Charge           :     1
           Spin multiplicity:     2
           Use of symmetry is: on ; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    10
                      number of shells:     6
           A Charge density fitting basis will be used.
@@ -6106,7 +5591,7 @@ XC TPSS03
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
 
 
       Screening Tolerance Information
@@ -6139,8 +5624,8 @@ XC TPSS03
 
     atom               coordinates                        gradient
                  x          y          z           x          y          z
-   1 he      0.000000   1.096041   0.000000    0.000000  -0.020834  -0.000000
-   2 he      0.000000  -1.096041   0.000000    0.000000   0.020834  -0.000000
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.020834   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.020834   0.000000
 
                  ----------------------------------------
                  |  Time  |  1-e(secs)   |  2-e(secs)   |
@@ -6161,9 +5646,9 @@ XC TPSS03
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 3823     3823     5.35e+04 1.88e+04 1.62e+04    0        0     3487     
-number of processes/call 3.18e+13 1.87e+14 6.53e+13 0.00e+00 0.00e+00
-bytes total:             1.08e+07 4.12e+06 4.80e+06 0.00e+00 0.00e+00 2.79e+04
+calls: 3529     3411     4.97e+04 1.75e+04 1.47e+04    0        0     3184     
+number of processes/call -1.03e+14 1.69e+14 3.97e+12 0.00e+00 0.00e+00
+bytes total:             1.01e+07 3.87e+06 4.37e+06 0.00e+00 0.00e+00 2.55e+04
 bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
 Max memory consumed for GA by this process: 52608 bytes
 MA_summarize_allocated_blocks: starting scan ...
@@ -6174,11 +5659,11 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        29	        60
+	maximum number of blocks	        29	        69
 	current total bytes		         0	         0
-	maximum total bytes		 163682984	  22510312
-	maximum total K-bytes		    163683	     22511
-	maximum total M-bytes		       164	        23
+	maximum total bytes		  51229224	  22510312
+	maximum total K-bytes		     51230	     22511
+	maximum total M-bytes		        52	        23
 
 
                                 NWChem Input Module
@@ -6193,16 +5678,16 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-          E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
        T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
        V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
      J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
-        J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
       C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
-   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
-      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
        V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
-   B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
       S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
       A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
    D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
@@ -6211,8 +5696,8 @@ MA usage statistics:
    R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
    D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
             V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
-     Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
-        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
         A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
                                 and R. J. Harrison
                         "NWChem: Past, present, and future
@@ -6241,4 +5726,4 @@ MA usage statistics:
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
 
- Total times  cpu:        1.5s     wall:        1.5s
+ Total times  cpu:        1.8s     wall:        1.8s
diff --git a/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw
new file mode 100644
index 00000000000..9824730c1e2
--- /dev/null
+++ b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw
@@ -0,0 +1,44 @@
+echo
+start he2p_wb97
+
+charge +1
+#table XI of doi:10.1063/1.2834918
+#De=E(X)+E(X+)−E(X2+,Re)
+#aqz: 627.51*(5.013221096134-1.996190983271-2.902521085929)=71.855
+#atz: 627.51*(5.012259194211-1.995410367049-2.902074114773)=72.022
+
+
+geometry he 
+he 0.   0.  0.
+end
+geometry he2 
+he 0.   0.6 0.
+he 0.  -0.6 0.
+end
+
+basis "ao basis" spherical
+* library aug-cc-pvtz
+#in the paper * library aug-cc-pvqz
+end
+
+set geometry he2
+dft
+mult 2
+xc wb97
+grid fine
+convergence energy 1d-9
+noprint "final vectors analysis" multipole
+end
+task dft optimize
+
+set geometry he
+dft
+mult 2
+end
+task dft
+
+charge 0
+dft
+mult 1
+end
+task dft
diff --git a/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out
new file mode 100644
index 00000000000..de12e4c478d
--- /dev/null
+++ b/QA/tests/dft_he2p_wb97/dft_he2p_wb97.out
@@ -0,0 +1,2989 @@
+ argument  1 = /Users/edo/nwchem/nwchem/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw
+  NWChem w/ OpenMP: maximum threads =    1
+
+
+
+============================== echo of input deck ==============================
+echo
+start he2p_wb97
+
+charge +1
+#table XI of doi:10.1063/1.2834918
+#De=E(X)+E(X+)−E(X2+,Re)
+#627.51*(5.013221096134-1.996190983271-2.902521085929)=71.855
+
+
+
+geometry he
+he 0.   0.  0.
+end
+geometry he2
+he 0.   0.6 0.
+he 0.  -0.6 0.
+end
+
+basis "ao basis" spherical
+* library aug-cc-pvtz
+#in the paper * library aug-cc-pvqz
+end
+
+set geometry he2
+dft
+mult 2
+xc wb97
+grid fine
+convergence energy 1d-9
+noprint "final vectors analysis" multipole
+end
+task dft optimize
+
+set geometry he
+dft
+mult 2
+end
+task dft
+
+charge 0
+dft
+mult 1
+end
+task dft
+================================================================================
+
+
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+  NPNPNP                     3
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
+    date            = Wed Jun  9 09:20:49 2021
+
+    compiled        = Tue_Jun_08_23:30:09_2021
+    source          = /Users/edo/nwchem/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-2549-g9f062ecb1
+    ga revision     = v5.7.2-396-gda7a53ff
+    use scalapack   = F
+    input           = /Users/edo/nwchem/nwchem/QA/tests/dft_he2p_wb97/dft_he2p_wb97.nw
+    prefix          = he2p_wb97.
+    data base       = ./he2p_wb97.db
+    status          = startup
+    nproc           =        3
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   48716013 doubles =    371.7 Mbytes
+    stack    =   48716011 doubles =    371.7 Mbytes
+    global   =   27837724 doubles =    212.4 Mbytes (distinct from heap & stack)
+    total    =  125269748 doubles =    955.7 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+ Scaling coordinates for geometry "he" by  1.889725989
+ (inverse scale =  0.529177249)
+
+
+
+                                Geometry "he" -> ""
+                                -------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.00000000
+
+      Atomic Mass 
+      ----------- 
+
+      he                 4.002600
+
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+
+            XYZ format geometry
+            -------------------
+     1
+ he
+ he                    0.00000000     0.00000000     0.00000000
+
+
+ Scaling coordinates for geometry "he2" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ ORDER OF PRIMARY AXIS IS BEING SET TO 4
+ D4H symmetry detected
+
+          ------
+          auto-z
+          ------
+     1 autoz failed with cvr_scaling = 1.2 changing to 1.3
+     2 autoz failed with cvr_scaling = 1.3 changing to 1.4
+     3 autoz failed with cvr_scaling = 1.4 changing to 1.5
+     4 autoz failed with cvr_scaling = 1.5 changing to 1.6
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                              Geometry "he2" -> "  "
+                              ----------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.60000000
+    2 he                   2.0000     0.00000000     0.00000000    -0.60000000
+
+      Atomic Mass 
+      ----------- 
+
+      he                 4.002600
+
+
+ Effective nuclear repulsion energy (a.u.)       1.7639241633
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+
+      Symmetry unique atoms
+
+     1
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.20000
+
+
+            XYZ format geometry
+            -------------------
+     2
+ he2
+ he                    0.00000000     0.00000000     0.60000000
+ he                    0.00000000     0.00000000    -0.60000000
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvtz                 on all atoms 
+
+
+
+
+                           NWChem Geometry Optimization
+                           ----------------------------
+
+
+  no constraints, skipping    0.0000000000000000     
+ maximum gradient threshold         (gmax) =   0.000450
+ rms gradient threshold             (grms) =   0.000300
+ maximum cartesian step threshold   (xmax) =   0.001800
+ rms cartesian step threshold       (xrms) =   0.001200
+ fixed trust radius                (trust) =   0.300000
+ maximum step size to saddle      (sadstp) =   0.100000
+ energy precision                  (eprec) =   5.0D-06
+ maximum number of steps          (nptopt) =   20
+ initial hessian option           (inhess) =    0
+ line search option               (linopt) =    1
+ hessian update option            (modupd) =    1
+ saddle point option              (modsad) =    0
+ initial eigen-mode to follow     (moddir) =    0
+ initial variable to follow       (vardir) =    0
+ follow first negative mode     (firstneg) =    T
+ apply conjugacy                    (opcg) =    F
+ source of zmatrix                         =   autoz   
+
+
+          -------------------
+          Energy Minimization
+          -------------------
+
+
+ Names of Z-matrix variables 
+    1         
+
+ Variables with the same non-blank name are constrained to be equal
+
+
+ Using diagonal initial Hessian 
+ Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10
+
+          --------
+          Step   0
+          --------
+
+
+                           Geometry "geometry" -> "he2"
+                           ----------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.60000000
+    2 he                   2.0000     0.00000000     0.00000000    -0.60000000
+
+      Atomic Mass 
+      ----------- 
+
+      he                 4.002600
+
+
+ Effective nuclear repulsion energy (a.u.)       1.7639241633
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+
+      Symmetry unique atoms
+
+     1
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  he (Helium)
+  -----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  2.34000000E+02  0.002587
+  1 S  3.51600000E+01  0.019533
+  1 S  7.98900000E+00  0.090998
+  1 S  2.21200000E+00  0.272050
+
+  2 S  6.66900000E-01  1.000000
+
+  3 S  2.08900000E-01  1.000000
+
+  4 S  5.13800000E-02  1.000000
+
+  5 P  3.04400000E+00  1.000000
+
+  6 P  7.58000000E-01  1.000000
+
+  7 P  1.99300000E-01  1.000000
+
+  8 D  1.96500000E+00  1.000000
+
+  9 D  4.59200000E-01  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+  tol_rho modified to match energy
+  convergence criterion.
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:          -5.72236685
+
+ Renormalizing density from       4.00 to      3
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =      -4.620648
+ 1-e energy   =      -8.464043
+ 2-e energy   =       2.079471
+ HOMO         =      -1.180156
+ LUMO         =      -0.133902
+
+
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+
+
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+
+  Orbital symmetries:
+
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+
+
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+
+
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+
+  Orbital symmetries:
+
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+
+   Time after variat. SCF:      0.2
+   Time prior to 1st pass:      0.2
+
+ Grid_pts file          = ./he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       29.22            29223197
+          Stack Space remaining (MW):       48.72            48715516
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0027204769 -6.77D+00  2.17D-03  5.00D-02     0.4
+                                                     3.64D-04  2.88D-03
+ d= 0,ls=0.0,diis     2     -5.0112197491 -8.50D-03  2.86D-04  3.20D-04     0.5
+                                                     1.38D-04  5.19D-04
+ d= 0,ls=0.0,diis     3     -5.0114124039 -1.93D-04  6.88D-05  1.43D-05     0.6
+                                                     4.45D-05  2.01D-05
+ d= 0,ls=0.0,diis     4     -5.0114222293 -9.83D-06  2.28D-06  2.05D-08     0.7
+                                                     4.27D-06  7.39D-08
+ d= 0,ls=0.0,diis     5     -5.0114222642 -3.49D-08  2.33D-07  8.90D-11     0.9
+                                                     1.52D-07  2.24D-10
+ d= 0,ls=0.0,diis     6     -5.0114222643 -1.27D-10  1.83D-08  2.14D-12     1.0
+                                                     1.20D-08  1.78D-12
+
+
+         Total DFT energy =       -5.011422264299
+      One electron energy =       -8.676722843503
+           Coulomb energy =        3.542841051883
+    Exchange-Corr. energy =       -1.641464636011
+ Nuclear repulsion energy =        1.763924163332
+
+ Numeric. integr. density =        3.000000028203
+
+     Total iterative time =      0.8s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               1.0          1.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          0.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      6      5      7      9      8     10
+ overlap   0.999  0.998  0.999  0.998  0.861  0.861  0.999  0.894  0.894  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     17     18     19     21
+ overlap   0.999  0.999  1.000  1.000  0.924  0.924  0.999  1.000  1.000  0.942
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     22     20     23     24     25     26     27     28     29     30
+ overlap   0.942  1.000  0.918  0.918  1.000  0.945  0.945  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     35     34     36     37     39     38     40
+ overlap   1.000  0.938  0.938  1.000  1.000  1.000  1.000  0.724  0.724  0.894
+
+
+   alpha     41     42     43     44     45     46
+    beta     41     42     44     43     45     46
+ overlap   0.894  1.000  0.977  0.977  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7526 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          10.291350250706           0.000000000000           0.000000000000
+           0.000000000000          10.291350250706           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+  itol2e modified to match energy
+  convergence criterion.
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   0.000000   1.133836    0.000000   0.000000   0.014180
+   2 he      0.000000   0.000000  -1.133836    0.000000   0.000000  -0.014180
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.42   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.42   |
+                 ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
+
+@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@    0      -5.01142226  0.0D+00  0.01418  0.01418  0.00000  0.00000      1.4
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.20000    0.01418
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+
+  Orbital symmetries:
+
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+
+
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+
+  Orbital symmetries:
+
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+
+   Time after variat. SCF:      1.5
+   Time prior to 1st pass:      1.5
+
+ Grid_pts file          = ./he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       29.22            29223197
+          Stack Space remaining (MW):       48.72            48715516
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0120384876 -6.83D+00  1.60D-04  2.73D-04     1.6
+                                                     9.59D-05  1.88D-04
+ d= 0,ls=0.0,diis     2     -5.0121221987 -8.37D-05  3.40D-05  5.80D-06     1.8
+                                                     2.30D-05  3.14D-06
+ d= 0,ls=0.0,diis     3     -5.0121248238 -2.63D-06  4.63D-06  8.87D-08     1.9
+                                                     4.47D-06  1.08D-07
+ d= 0,ls=0.0,diis     4     -5.0121248960 -7.22D-08  5.45D-07  9.71D-10     2.0
+                                                     4.49D-07  1.03D-09
+ d= 0,ls=0.0,diis     5     -5.0121248968 -8.04D-10  5.74D-08  6.59D-12     2.1
+                                                     1.80D-08  3.01D-12
+
+
+         Total DFT energy =       -5.012124896774
+      One electron energy =       -8.761392593412
+           Coulomb energy =        3.578737708854
+    Exchange-Corr. energy =       -1.647810788491
+ Nuclear repulsion energy =        1.818340776274
+
+ Numeric. integr. density =        3.000000009773
+
+     Total iterative time =      0.7s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               1.0          1.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          0.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      6      5      7      9      8     10
+ overlap   0.999  0.998  0.999  0.998  0.973  0.973  0.999  1.000  1.000  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     15     16     17     18     19     20
+ overlap   0.999  0.999  1.000  1.000  0.999  0.999  0.999  1.000  1.000  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     24     25     26     27     28     29     30
+ overlap   0.999  1.000  0.999  0.999  1.000  0.999  0.999  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     35     34     36     37     39     38     41
+ overlap   1.000  0.719  0.719  1.000  1.000  1.000  1.000  0.999  0.999  1.000
+
+
+   alpha     41     42     43     44     45     46
+    beta     40     42     43     44     45     46
+ overlap   1.000  1.000  0.999  0.999  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7525 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.684598536133           0.000000000000           0.000000000000
+           0.000000000000           9.684598536133           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ Line search: 
+     step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy=     -5.012125 mode=downhill
+ new step= 1.85                   predicted energy=     -5.012314
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+          --------
+          Step   1
+          --------
+
+
+                           Geometry "geometry" -> "he2"
+                           ----------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.56672660
+    2 he                   2.0000     0.00000000     0.00000000    -0.56672660
+
+      Atomic Mass 
+      ----------- 
+
+      he                 4.002600
+
+
+ Effective nuclear repulsion energy (a.u.)       1.8674868893
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+
+      Symmetry unique atoms
+
+     1
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+
+  Orbital symmetries:
+
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+
+
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+
+  Orbital symmetries:
+
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+
+   Time after variat. SCF:      2.2
+   Time prior to 1st pass:      2.2
+
+ Grid_pts file          = ./he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       29.22            29223245
+          Stack Space remaining (MW):       48.72            48715516
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0121651554 -6.88D+00  1.56D-04  2.48D-04     2.3
+                                                     8.73D-05  1.65D-04
+ d= 0,ls=0.0,diis     2     -5.0122380653 -7.29D-05  3.32D-05  5.20D-06     2.5
+                                                     2.12D-05  2.74D-06
+ d= 0,ls=0.0,diis     3     -5.0122403883 -2.32D-06  4.52D-06  7.88D-08     2.6
+                                                     4.16D-06  9.52D-08
+ d= 0,ls=0.0,diis     4     -5.0122404521 -6.38D-08  5.27D-07  8.22D-10     2.7
+                                                     4.12D-07  8.95D-10
+ d= 0,ls=0.0,diis     5     -5.0122404528 -6.90D-10  5.96D-08  6.03D-12     2.8
+                                                     1.99D-08  2.46D-12
+
+
+         Total DFT energy =       -5.012240452788
+      One electron energy =       -8.836986110535
+           Coulomb energy =        3.610892460961
+    Exchange-Corr. energy =       -1.653633692527
+ Nuclear repulsion energy =        1.867486889314
+
+ Numeric. integr. density =        3.000000024899
+
+     Total iterative time =      0.6s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               1.0          1.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          0.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      6      5      7      8      9     10
+ overlap   0.999  0.998  0.999  0.998  0.780  0.780  0.999  0.972  0.972  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     16     15     17     20     21     18
+ overlap   0.999  0.999  1.000  1.000  0.993  0.993  0.999  0.984  0.984  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     19     22     23     24     25     26     27     28     29     30
+ overlap   1.000  1.000  0.982  0.982  1.000  0.989  0.989  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     33     32     34     35     37     36     38     39     41
+ overlap   1.000  0.827  0.827  1.000  1.000  1.000  1.000  0.922  0.922  0.961
+
+
+   alpha     41     42     43     44     45     46
+    beta     40     42     43     44     45     46
+ overlap   0.961  0.923  0.923  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7523 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.181572227094           0.000000000000           0.000000000000
+           0.000000000000           9.181572227094           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+  itol2e modified to match energy
+  convergence criterion.
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   0.000000   1.070958    0.000000   0.000000  -0.002448
+   2 he      0.000000   0.000000  -1.070958    0.000000   0.000000   0.002448
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.50   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.50   |
+                 ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    1      -5.01224045 -8.2D-04  0.00245  0.00245  0.03630  0.06288      3.4
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.13345   -0.00245
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+
+  Orbital symmetries:
+
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+
+
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+
+  Orbital symmetries:
+
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+
+   Time after variat. SCF:      3.4
+   Time prior to 1st pass:      3.4
+
+ Grid_pts file          = ./he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       29.22            29223197
+          Stack Space remaining (MW):       48.72            48715516
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0122502733 -6.86D+00  5.17D-05  2.74D-05     3.6
+                                                     2.87D-05  1.79D-05
+ d= 0,ls=0.0,diis     2     -5.0122581909 -7.92D-06  1.10D-05  5.63D-07     3.7
+                                                     7.02D-06  3.01D-07
+ d= 0,ls=0.0,diis     3     -5.0122584437 -2.53D-07  1.49D-06  8.58D-09     3.8
+                                                     1.38D-06  1.03D-08
+ d= 0,ls=0.0,diis     4     -5.0122584506 -6.92D-09  1.70D-07  8.63D-11     3.9
+                                                     1.33D-07  9.39D-11
+ d= 0,ls=0.0,diis     5     -5.0122584507 -7.25D-11  1.93D-08  6.46D-13     4.0
+                                                     6.47D-09  2.64D-13
+
+
+         Total DFT energy =       -5.012258450675
+      One electron energy =       -8.812461177398
+           Coulomb energy =        3.600450841232
+    Exchange-Corr. energy =       -1.651728989050
+ Nuclear repulsion energy =        1.851480874540
+
+ Numeric. integr. density =        3.000000021664
+
+     Total iterative time =      0.6s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               1.0          1.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          0.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      6      5      7      9      8     10
+ overlap   0.999  0.998  0.999  0.998  1.000  1.000  0.999  1.000  1.000  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     16     15     17     18     19     20
+ overlap   0.999  0.999  1.000  1.000  0.999  0.999  0.999  1.000  1.000  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     24     23     25     27     26     28     29     30
+ overlap   0.999  1.000  0.999  0.999  1.000  0.999  0.999  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     33     32     34     35     37     36     38     39     40
+ overlap   1.000  0.716  0.716  1.000  1.000  1.000  1.000  0.999  0.999  1.000
+
+
+   alpha     41     42     43     44     45     46
+    beta     41     43     42     44     45     46
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7524 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.341007431110           0.000000000000           0.000000000000
+           0.000000000000           9.341007431110           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ Line search: 
+     step= 1.00 grad=-4.5D-05 hess= 2.7D-05 energy=     -5.012258 mode=downhill
+ new step= 0.83                   predicted energy=     -5.012259
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+          --------
+          Step   2
+          --------
+
+
+                           Geometry "geometry" -> "he2"
+                           ----------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.57078898
+    2 he                   2.0000     0.00000000     0.00000000    -0.57078898
+
+      Atomic Mass 
+      ----------- 
+
+      he                 4.002600
+
+
+ Effective nuclear repulsion energy (a.u.)       1.8541957581
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+
+      Symmetry unique atoms
+
+     1
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+
+  Orbital symmetries:
+
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+
+
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+
+  Orbital symmetries:
+
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+
+   Time after variat. SCF:      4.1
+   Time prior to 1st pass:      4.1
+
+ Grid_pts file          = ./he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       29.22            29223197
+          Stack Space remaining (MW):       48.72            48715516
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0122589608 -6.87D+00  8.71D-06  7.75D-07     4.2
+                                                     4.85D-06  5.10D-07
+ d= 0,ls=0.0,diis     2     -5.0122591865 -2.26D-07  1.86D-06  1.61D-08     4.4
+                                                     1.18D-06  8.56D-09
+ d= 0,ls=0.0,diis     3     -5.0122591937 -7.20D-09  2.51D-07  2.44D-10     4.5
+                                                     2.33D-07  2.94D-10
+ d= 0,ls=0.0,diis     4     -5.0122591939 -1.97D-10  2.89D-08  2.49D-12     4.6
+                                                     2.26D-08  2.70D-12
+
+
+         Total DFT energy =       -5.012259193884
+      One electron energy =       -8.816627515495
+           Coulomb energy =        3.602224248356
+    Exchange-Corr. energy =       -1.652051684879
+ Nuclear repulsion energy =        1.854195758134
+
+ Numeric. integr. density =        3.000000022512
+
+     Total iterative time =      0.5s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               1.0          1.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          0.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      9      8     10
+ overlap   0.999  0.998  0.999  0.998  0.998  0.998  0.999  0.802  0.802  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     15     16     17     18     19     20
+ overlap   0.999  0.999  1.000  1.000  0.915  0.915  0.999  1.000  1.000  0.830
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     24     25     26     27     28     29     30
+ overlap   0.830  1.000  0.926  0.926  1.000  0.998  0.998  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     37     36     39     38     41
+ overlap   1.000  0.775  0.775  1.000  1.000  1.000  1.000  1.000  1.000  0.928
+
+
+   alpha     41     42     43     44     45     46
+    beta     40     42     43     44     45     46
+ overlap   0.928  0.767  0.767  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7524 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.313673551120           0.000000000000           0.000000000000
+           0.000000000000           9.313673551120           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+  itol2e modified to match energy
+  convergence criterion.
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   0.000000   1.078635    0.000000   0.000000  -0.000010
+   2 he      0.000000   0.000000  -1.078635    0.000000   0.000000   0.000010
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.48   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.48   |
+                 ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2      -5.01225919 -1.9D-05  0.00001  0.00001  0.00443  0.00768      5.1
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.14158   -0.00001
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+
+  Orbital symmetries:
+
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+
+
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+
+  Orbital symmetries:
+
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+
+   Time after variat. SCF:      5.2
+   Time prior to 1st pass:      5.2
+
+ Grid_pts file          = ./he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       29.22            29223197
+          Stack Space remaining (MW):       48.72            48715516
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0122591941 -6.87D+00  1.79D-07  3.19D-10     5.3
+                                                     9.76D-08  2.07D-10
+ d= 0,ls=0.0,diis     2     -5.0122591942 -9.26D-11  3.80D-08  6.61D-12     5.4
+                                                     2.37D-08  3.43D-12
+
+
+         Total DFT energy =       -5.012259194211
+      One electron energy =       -8.816543414575
+           Coulomb energy =        3.602188295530
+    Exchange-Corr. energy =       -1.652044918388
+ Nuclear repulsion energy =        1.854140843222
+
+ Numeric. integr. density =        3.000000022496
+
+     Total iterative time =      0.3s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               1.0          1.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          0.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   0.999  0.998  0.999  0.998  0.903  0.903  0.999  0.718  0.718  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     16     15     17     18     19     21
+ overlap   0.999  0.999  1.000  1.000  0.868  0.868  0.999  1.000  1.000  0.750
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     20     22     24     23     25     27     26     28     29     30
+ overlap   0.750  1.000  0.969  0.969  1.000  0.933  0.933  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     33     32     34     35     37     36     38     39     40
+ overlap   1.000  0.854  0.854  1.000  1.000  1.000  1.000  1.000  1.000  0.997
+
+
+   alpha     41     42     43     44     45     46
+    beta     41     43     42     44     45     46
+ overlap   0.997  0.987  0.987  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7524 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.314225253695           0.000000000000           0.000000000000
+           0.000000000000           9.314225253695           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ Line search: 
+     step= 1.00 grad=-6.5D-10 hess= 3.2D-10 energy=     -5.012259 mode=accept  
+ new step= 1.00                   predicted energy=     -5.012259
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+          --------
+          Step   3
+          --------
+
+
+                           Geometry "geometry" -> "he2"
+                           ----------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.57080588
+    2 he                   2.0000     0.00000000     0.00000000    -0.57080588
+
+      Atomic Mass 
+      ----------- 
+
+      he                 4.002600
+
+
+ Effective nuclear repulsion energy (a.u.)       1.8541408432
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+
+      Symmetry unique atoms
+
+     1
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+
+
+  The DFT is already converged 
+
+         Total DFT energy =     -5.012259194211
+
+  itol2e modified to match energy
+  convergence criterion.
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   0.000000   1.078667    0.000000   0.000000  -0.000000
+   2 he      0.000000   0.000000  -1.078667    0.000000  -0.000000   0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.44   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.44   |
+                 ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    3      -5.01225919 -3.3D-10  0.00000  0.00000  0.00002  0.00003      5.9
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.14161   -0.00000
+
+
+      ----------------------
+      Optimization converged
+      ----------------------
+
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    3      -5.01225919 -3.3D-10  0.00000  0.00000  0.00002  0.00003      5.9
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.14161   -0.00000
+
+
+
+                           Geometry "geometry" -> "he2"
+                           ----------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.57080588
+    2 he                   2.0000     0.00000000     0.00000000    -0.57080588
+
+      Atomic Mass 
+      ----------- 
+
+      he                 4.002600
+
+
+ Effective nuclear repulsion energy (a.u.)       1.8541408432
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+
+      Symmetry unique atoms
+
+     1
+
+
+                Final and change from initial internal coordinates
+                --------------------------------------------------
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value       Change
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.14161   -0.05839
+
+
+ Task  times  cpu:        5.9s     wall:        5.9s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     1
+          No. of electrons :     1
+           Alpha electrons :     1
+            Beta electrons :     0
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    23
+                     number of shells:     9
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ !! nbf/nmo/basis-name mismatch 
+           nbf=  23 nbf_file=  46
+           nmo=  23 nmo_file=  46
+           basis="ao basis" basis_file="ao basis"
+
+  Either an incorrect movecs file was specified, or linear dependence has changed,
+  or the basis name was changed. 
+
+ Loading old vectors from job with title :
+
+
+
+
+  Load of old vectors failed.   Forcing atomic density guess
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:          -2.86118342
+
+ Renormalizing density from       2.00 to      1
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =      -1.943315
+ 1-e energy   =      -1.943315
+ 2-e energy   =       0.000000
+ HOMO         =      -1.998921
+ LUMO         =      -0.495551
+
+   Time after variat. SCF:      6.0
+   Time prior to 1st pass:      6.0
+
+ Grid_pts file          = ./he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       29.22            29223341
+          Stack Space remaining (MW):       48.72            48715692
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -1.9948984179 -1.99D+00  1.59D-03  2.65D-03     6.0
+                                                     0.00D+00  0.00D+00
+ d= 0,ls=0.0,diis     2     -1.9953994205 -5.01D-04  2.32D-04  4.61D-05     6.0
+                                                     0.00D+00  0.00D+00
+ d= 0,ls=0.0,diis     3     -1.9954103545 -1.09D-05  4.53D-06  3.38D-08     6.1
+                                                     0.00D+00  0.00D+00
+ d= 0,ls=0.0,diis     4     -1.9954103670 -1.25D-08  1.48D-07  1.23D-11     6.1
+                                                     0.00D+00  0.00D+00
+ d= 0,ls=0.0,diis     5     -1.9954103670 -3.90D-12  2.81D-09  1.01D-14     6.1
+                                                     0.00D+00  0.00D+00
+
+
+         Total DFT energy =       -1.995410367049
+      One electron energy =       -1.998365110509
+           Coulomb energy =        0.619242773866
+    Exchange-Corr. energy =       -0.616288030407
+ Nuclear repulsion energy =        0.000000000000
+
+ Numeric. integr. density =        1.000000000000
+
+     Total iterative time =      0.2s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      5      4      6      8      7     11     10
+ overlap   1.000  0.961  0.868  0.950  0.911  0.961  0.582  0.770  0.578  0.598
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     13     12     14     15     19     16     20     18     17
+ overlap   0.752  0.925  0.920  0.976  1.000  0.596  0.913  0.683  0.736  0.846
+
+
+   alpha     21     22     23
+    beta     22     23     21
+ overlap   0.918  0.788  0.716
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7500 (Exact =     0.7500)
+
+
+ Task  times  cpu:        0.2s     wall:        0.2s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     1
+          No. of electrons :     2
+           Alpha electrons :     1
+            Beta electrons :     1
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    23
+                     number of shells:     9
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        wb97  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                          wb97 Exchange Functional  1.000          
+                       wb97 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:      6.2
+   Time prior to 1st pass:      6.2
+
+ Grid_pts file          = ./he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       29.22            29223341
+          Stack Space remaining (MW):       48.72            48715692
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -2.7893473813 -2.79D+00  1.05D-02  2.87D-01     6.2
+                                                     1.16D-02  2.70D-01
+ d= 0,ls=0.0,diis     2     -2.9007814018 -1.11D-01  7.82D-04  6.06D-03     6.3
+                                                     9.02D-04  6.68D-03
+ d= 0,ls=0.0,diis     3     -2.9020556739 -1.27D-03  1.69D-04  4.03D-05     6.3
+                                                     2.67D-04  6.55D-05
+ d= 0,ls=0.0,diis     4     -2.9020739405 -1.83D-05  1.05D-05  2.22D-07     6.4
+                                                     1.40D-05  1.10D-07
+ d= 0,ls=0.0,diis     5     -2.9020741025 -1.62D-07  3.52D-06  6.99D-09     6.4
+                                                     4.59D-06  1.27D-08
+ d= 0,ls=0.0,diis     6     -2.9020741147 -1.22D-08  3.51D-07  3.60D-11     6.5
+                                                     2.79D-07  1.93D-11
+ d= 0,ls=0.0,diis     7     -2.9020741148 -3.45D-11  6.72D-09  1.13D-14     6.6
+                                                     3.73D-09  1.32D-14
+
+
+         Total DFT energy =       -2.902074114773
+      One electron energy =       -3.875505079040
+           Coulomb energy =        2.031123911739
+    Exchange-Corr. energy =       -1.057692947472
+ Nuclear repulsion energy =        0.000000000000
+
+ Numeric. integr. density =        1.999999999975
+
+     Total iterative time =      0.4s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      5      5      3      6      7      8      9     10
+ overlap   1.000  1.000  0.708  0.701  0.875  1.000  0.944  0.668  0.819  0.627
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     15     18     20     19     17     16
+ overlap   0.740  0.932  0.923  0.965  1.000  0.835  0.832  0.698  0.934  0.848
+
+
+   alpha     21     22     23
+    beta     22     23     21
+ overlap   0.627  0.855  0.760
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =     -0.0000 (Exact =     0.0000)
+
+
+ Task  times  cpu:        0.4s     wall:        0.4s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls: 2196     2102     6.73e+04 1.38e+04 7842        0        0     4508     
+number of processes/call 8.02e+13 -5.37e+14 -1.17e+15 0.00e+00 0.00e+00
+bytes total:             8.56e+07 2.48e+07 4.88e+07 0.00e+00 0.00e+00 3.61e+04
+bytes remote:            1.48e+07 3.31e+06 8.83e+06 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 1066464 bytes
+
+MA_summarize_allocated_blocks: starting scan ...
+heap block 'gridpts', handle 6, address 0x7f8349c00f98:
+	type of elements:		double precision
+	number of elements:		19418328
+	address of client space:	0x7f8349c01000
+	index for client space:		17524670498409
+	total number of bytes:		155346736
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         1	         0
+	maximum number of blocks	        24	        57
+	current total bytes		 155346736	         0
+	maximum total bytes		 155944664	  22512568
+	maximum total K-bytes		    155945	     22513
+	maximum total M-bytes		       156	        23
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+        J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+     Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        6.6s     wall:        6.6s
diff --git a/QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw b/QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw
new file mode 100644
index 00000000000..278004846c9
--- /dev/null
+++ b/QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw
@@ -0,0 +1,132 @@
+echo
+start ch3
+#mfm manual results
+#https://comp.chem.umn.edu/mfm/191026MFM_Manual_v5.0.pdf
+geometry nocenter noautosym noautoz
+C     0.000000    0.000000     0.000000 
+H     0.000000    1.078000     0.000000 
+H     0.933000   -0.539000     0.000000 
+H    -0.933000   -0.539000     0.000000
+end
+
+basis "ao basis" 
+ * library 6-31+G**
+end
+
+dft
+mult 2
+grid ssf lebedev 95 14 euler
+xc pw6b95
+noprint "final vectors analysis" multipole
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc pwb6k
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc sogga
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc sogga11
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc sogga11-x
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc n12
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc n12-sx
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc m08-hx
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc m11
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc m11-l
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc mn12-l
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc mn12-sx
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc mn15-l
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc mn15
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc revm06-l
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc revm06
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc revm11
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc m06-sx
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc becke97-3
+end
+task dft gradient
+
+
diff --git a/QA/tests/dft_mfm_ch3/dft_mfm_ch3.out b/QA/tests/dft_mfm_ch3/dft_mfm_ch3.out
new file mode 100644
index 00000000000..03fbd7b2dfa
--- /dev/null
+++ b/QA/tests/dft_mfm_ch3/dft_mfm_ch3.out
@@ -0,0 +1,5956 @@
+ argument  1 = /Users/edo/nwchem/nwchem/QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw
+
+
+
+============================== echo of input deck ==============================
+echo
+start ch3
+#mfm manual results
+#https://comp.chem.umn.edu/mfm/191026MFM_Manual_v5.0.pdf
+geometry nocenter noautosym noautoz
+C     0.000000    0.000000     0.000000
+H     0.000000    1.078000     0.000000
+H     0.933000   -0.539000     0.000000
+H    -0.933000   -0.539000     0.000000
+end
+
+basis "ao basis"
+ * library 6-31+G**
+end
+
+dft
+mult 2
+grid ssf lebedev 95 14 euler
+xc pw6b95
+noprint "final vectors analysis" multipole
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc pwb6k
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc sogga
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc sogga11
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc sogga11-x
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc n12
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc n12-sx
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc m08-hx
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc m11
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc m11-l
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc mn12-l
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc mn12-sx
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc mn15-l
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc mn15
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc revm06-l
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc revm06
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc revm11
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc m06-sx
+end
+task dft gradient
+
+dft
+vectors input atomic
+xc becke97-3
+end
+task dft gradient
+
+
+================================================================================
+
+
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
+    date            = Tue Aug  3 10:29:41 2021
+
+    compiled        = Tue_Aug_03_09:54:21_2021
+    source          = /Users/edo/nwchem/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-2706-g6b694a93b3
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = /Users/edo/nwchem/nwchem/QA/tests/dft_mfm_ch3/dft_mfm_ch3.nw
+    prefix          = ch3.
+    data base       = ./ch3.db
+    status          = startup
+    nproc           =        2
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+
+
+                             Geometry "geometry" -> ""
+                             -------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 C                    6.0000     0.00000000     0.00000000     0.00000000
+    2 H                    1.0000     0.00000000     1.07800000     0.00000000
+    3 H                    1.0000     0.93300000    -0.53900000     0.00000000
+    4 H                    1.0000    -0.93300000    -0.53900000     0.00000000
+
+      Atomic Mass 
+      ----------- 
+
+      C                 12.000000
+      H                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)       9.6892127613
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+
+            XYZ format geometry
+            -------------------
+     4
+ geometry
+ C                     0.00000000     0.00000000     0.00000000
+ H                     0.00000000     1.07800000     0.00000000
+ H                     0.93300000    -0.53900000     0.00000000
+ H                    -0.93300000    -0.53900000     0.00000000
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 C                |     2.03712  |     1.07800
+    3 H                |   1 C                |     2.03618  |     1.07750
+    4 H                |   1 C                |     2.03618  |     1.07750
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          3
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 C                |   3 H                |   120.02
+    2 H                |   1 C                |   4 H                |   120.02
+    3 H                |   1 C                |   4 H                |   119.97
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          3
+ ==============================================================================
+
+
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                          6-31+G**                  on all atoms 
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                      Basis "ao basis" -> "ao basis" (cartesian)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  3.04752490E+03  0.001835
+  1 S  4.57369510E+02  0.014037
+  1 S  1.03948690E+02  0.068843
+  1 S  2.92101550E+01  0.232184
+  1 S  9.28666300E+00  0.467941
+  1 S  3.16392700E+00  0.362312
+
+  2 S  7.86827240E+00 -0.119332
+  2 S  1.88128850E+00 -0.160854
+  2 S  5.44249300E-01  1.143456
+
+  3 P  7.86827240E+00  0.068999
+  3 P  1.88128850E+00  0.316424
+  3 P  5.44249300E-01  0.744308
+
+  4 S  1.68714400E-01  1.000000
+
+  5 P  1.68714400E-01  1.000000
+
+  6 S  4.38000000E-02  1.000000
+
+  7 P  4.38000000E-02  1.000000
+
+  8 D  8.00000000E-01  1.000000
+
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.87311370E+01  0.033495
+  1 S  2.82539370E+00  0.234727
+  1 S  6.40121700E-01  0.813757
+
+  2 S  1.61277800E-01  1.000000
+
+  3 P  1.10000000E+00  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       PW6B95 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.280          
+                    PW6B95 GGA Exchange Functional  0.720          
+                      PW6B95 Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:      0.1
+   Time prior to 1st pass:      0.1
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001172481
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6396004
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.8774983138 -4.96D+01  3.43D-03  2.13D-02     0.5
+                                                     2.88D-03  2.09D-02
+ Grid integrated density:       9.000001214328
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.8877073351 -1.02D-02  1.02D-03  1.20D-03     0.8
+                                                     1.26D-03  1.92D-03
+ Grid integrated density:       9.000001265007
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.8881641651 -4.57D-04  6.44D-04  1.21D-03     1.1
+                                                     3.55D-04  6.07D-04
+ Grid integrated density:       9.000001271981
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.8886812185 -5.17D-04  7.91D-05  1.85D-06     1.4
+                                                     1.18D-04  1.30D-05
+ Grid integrated density:       9.000001272580
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.8886912387 -1.00D-05  3.01D-05  2.94D-07     1.7
+                                                     3.76D-05  5.85D-07
+ Grid integrated density:       9.000001272692
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     6    -39.8886919594 -7.21D-07  2.42D-06  4.22D-09     2.0
+                                                     1.54D-06  1.25D-09
+
+
+         Total DFT energy =      -39.888691959413
+      One electron energy =      -71.656765303689
+           Coulomb energy =       28.616583286692
+    Exchange-Corr. energy =       -6.537722703699
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001272692
+
+     Total iterative time =      1.9s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     12
+ overlap   1.000  0.999  1.000  1.000  0.975  1.000  1.000  1.000  0.976  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     10     11     13     14     15     16     18     17     19     20
+ overlap   0.999  1.000  1.000  1.000  0.998  0.999  1.000  1.000  0.998  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   1.000  1.000  1.000  0.999  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7532 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       PW6B95 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.280          
+                    PW6B95 GGA Exchange Functional  0.720          
+                      PW6B95 Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000    0.000000  -0.000303  -0.000000
+   2 H       0.000000   2.037125   0.000000   -0.000000  -0.000366  -0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.000668   0.000335   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.000668   0.000335   0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.07   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.07   |
+                 ----------------------------------------
+
+ Task  times  cpu:        2.7s     wall:        2.7s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        PWB6K Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.460          
+                     PWB6K GGA Exchange Functional  0.540          
+                       PWB6K Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:      2.8
+   Time prior to 1st pass:      2.8
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001154783
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6396004
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.8439933784 -4.95D+01  3.04D-03  1.65D-02     3.2
+                                                     2.55D-03  1.77D-02
+ Grid integrated density:       9.000001201321
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.8538704998 -9.88D-03  6.50D-04  6.59D-04     3.4
+                                                     1.10D-03  1.58D-03
+ Grid integrated density:       9.000001270756
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.8543639159 -4.93D-04  4.77D-04  6.36D-04     3.8
+                                                     2.00D-04  2.07D-04
+ Grid integrated density:       9.000001275620
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.8546165230 -2.53D-04  1.19D-04  4.65D-06     4.1
+                                                     1.67D-04  1.92D-05
+ Grid integrated density:       9.000001276652
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.8546348761 -1.84D-05  4.37D-05  5.20D-07     4.4
+                                                     5.05D-05  9.56D-07
+ Grid integrated density:       9.000001276853
+ Requested integration accuracy:   0.10E-07
+  Resetting Diis
+ d= 0,ls=0.0,diis     6    -39.8546361761 -1.30D-06  4.16D-06  8.69D-09     4.7
+                                                     2.43D-06  2.40D-09
+ Grid integrated density:       9.000001276831
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     7    -39.8546361843 -8.23D-09  4.89D-07  1.61D-10     5.0
+                                                     1.12D-07  9.53D-12
+
+
+         Total DFT energy =      -39.854636184340
+      One electron energy =      -71.656485034320
+           Coulomb energy =       28.618343725828
+    Exchange-Corr. energy =       -6.505707637131
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001276831
+
+     Total iterative time =      2.2s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      4      3      5      6      7      8      9     12
+ overlap   1.000  0.999  1.000  1.000  0.954  1.000  1.000  1.000  0.956  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     10     11     13     14     15     16     17     18     19     20
+ overlap   0.999  1.000  1.000  1.000  0.996  0.999  1.000  1.000  0.999  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   1.000  1.000  1.000  0.999  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7537 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        PWB6K Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.460          
+                     PWB6K GGA Exchange Functional  0.540          
+                       PWB6K Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000301  -0.000000
+   2 H       0.000000   2.037125   0.000000    0.000000   0.002980   0.000000
+   3 H       1.763114  -1.018562   0.000000    0.002228  -0.001340   0.000000
+   4 H      -1.763114  -1.018562   0.000000   -0.002228  -0.001340  -0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.07   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.07   |
+                 ----------------------------------------
+
+ Task  times  cpu:        3.0s     wall:        3.0s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        SOGGA Method XC Functional
+                         SOGGA gradient correction  1.000          
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+           PerdewBurkeErnz. Correlation Functional  1.000 non-local
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:      5.8
+   Time prior to 1st pass:      5.8
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001154526
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6396004
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.5287855527 -4.92D+01  3.84D-03  4.09D-02     6.1
+                                                     3.15D-03  3.67D-02
+ Grid integrated density:       9.000001201856
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.5377478177 -8.96D-03  1.55D-03  1.56D-03     6.3
+                                                     1.44D-03  1.84D-03
+ Grid integrated density:       9.000001256361
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.5375107345  2.37D-04  9.69D-04  2.79D-03     6.5
+                                                     6.79D-04  1.92D-03
+ Grid integrated density:       9.000001268431
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.5388359749 -1.33D-03  3.21D-05  4.79D-07     6.8
+                                                     6.92D-05  6.62D-06
+ Grid integrated density:       9.000001268728
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.5388392892 -3.31D-06  1.59D-05  1.50D-07     7.0
+                                                     1.89D-05  1.98D-07
+ Grid integrated density:       9.000001268703
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     6    -39.5388395245 -2.35D-07  1.58D-06  2.15D-09     7.3
+                                                     1.60D-06  1.21D-09
+
+
+         Total DFT energy =      -39.538839524481
+      One electron energy =      -71.601753257286
+           Coulomb energy =       28.536098264134
+    Exchange-Corr. energy =       -6.162397292612
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001268703
+
+     Total iterative time =      1.5s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   1.000  0.999  1.000  1.000  0.993  1.000  1.000  1.000  0.993  0.996
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     17     18     19     20
+ overlap   1.000  0.995  1.000  1.000  0.999  0.996  1.000  1.000  0.996  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   0.999  1.000  1.000  0.999  1.000  1.000  0.999  0.999  1.000  1.000
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7531 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        SOGGA Method XC Functional
+                         SOGGA gradient correction  1.000          
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+           PerdewBurkeErnz. Correlation Functional  1.000 non-local
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000321  -0.000000
+   2 H       0.000000   2.037125   0.000000   -0.000000  -0.011074   0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.009944   0.005698   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.009945   0.005698  -0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.07   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.07   |
+                 ----------------------------------------
+
+ Task  times  cpu:        1.9s     wall:        1.9s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                      SOGGA11 Method XC Functional
+                       SOGGA11 gradient correction  1.000          
+                     SOGGA11 Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:      7.7
+   Time prior to 1st pass:      7.7
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001154312
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6396004
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.8265068876 -4.95D+01  5.45D-03  5.59D-02     7.9
+                                                     3.74D-03  3.21D-02
+ Grid integrated density:       9.000001219126
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.8385070050 -1.20D-02  3.22D-03  5.87D-03     8.1
+                                                     3.09D-03  6.88D-03
+ Grid integrated density:       9.000001279883
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.8389675208 -4.61D-04  1.67D-03  7.44D-03     8.4
+                                                     1.28D-03  5.46D-03
+ Grid integrated density:       9.000001293171
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.8425007818 -3.53D-03  1.09D-04  1.02D-05     8.6
+                                                     2.20D-04  3.89D-05
+ Grid integrated density:       9.000001293646
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.8425205296 -1.97D-05  5.50D-05  4.60D-06     8.9
+                                                     5.92D-05  9.67D-07
+ Grid integrated density:       9.000001293753
+ Requested integration accuracy:   0.10E-07
+  Resetting Diis
+ d= 0,ls=0.0,diis     6    -39.8425226104 -2.08D-06  8.75D-06  2.87D-08     9.1
+                                                     1.43D-05  4.57D-08
+ Grid integrated density:       9.000001293736
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     7    -39.8425226481 -3.77D-08  1.64D-06  1.61D-09     9.4
+                                                     3.76D-06  4.99D-09
+
+
+         Total DFT energy =      -39.842522648099
+      One electron energy =      -71.688797711793
+           Coulomb energy =       28.642362778299
+    Exchange-Corr. energy =       -6.485300475887
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001293736
+
+     Total iterative time =      1.7s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8     11     10
+ overlap   1.000  0.999  0.999  0.999  0.970  0.983  0.969  0.969  0.970  0.970
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta      9     12     13     14     15     17     18     16     19     20
+ overlap   0.959  0.982  0.997  0.997  0.981  0.998  0.993  0.990  0.996  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   0.999  1.000  1.000  0.999  1.000  1.000  0.999  0.999  1.000  1.000
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7551 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                      SOGGA11 Method XC Functional
+                       SOGGA11 gradient correction  1.000          
+                     SOGGA11 Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000377  -0.000000
+   2 H       0.000000   2.037125   0.000000    0.000000  -0.006612   0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.006128   0.003494   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.006128   0.003494  -0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.07   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.07   |
+                 ----------------------------------------
+
+ Task  times  cpu:        2.1s     wall:        2.1s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                    SOGGA11-X Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.402          
+                     SOGGA11-X gradient correction  1.000          
+                   SOGGA11-X Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:      9.7
+   Time prior to 1st pass:      9.7
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001175532
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6396004
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.8229821667 -4.95D+01  2.54D-03  1.10D-02    10.0
+                                                     2.14D-03  1.47D-02
+ Grid integrated density:       9.000001217539
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.8310137541 -8.03D-03  3.64D-04  2.18D-04    10.3
+                                                     6.09D-04  5.79D-04
+ Grid integrated density:       9.000001270753
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.8312336448 -2.20D-04  2.94D-04  1.99D-04    10.5
+                                                     1.22D-04  5.44D-05
+ Grid integrated density:       9.000001273661
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.8313115160 -7.79D-05  5.94D-05  1.68D-06    10.9
+                                                     1.13D-04  1.63D-05
+ Grid integrated density:       9.000001274136
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.8313207450 -9.23D-06  3.15D-05  3.87D-07    11.1
+                                                     3.76D-05  4.16D-07
+ Grid integrated density:       9.000001274323
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     6    -39.8313214283 -6.83D-07  2.42D-06  3.88D-09    11.4
+                                                     1.84D-06  1.16D-09
+
+
+         Total DFT energy =      -39.831321428325
+      One electron energy =      -71.590713198705
+           Coulomb energy =       28.545356311146
+    Exchange-Corr. energy =       -6.475177302049
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001274323
+
+     Total iterative time =      1.6s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      4      3      5      6      7      8      9     10
+ overlap   1.000  0.999  1.000  1.000  0.932  0.996  0.999  0.999  0.931  0.994
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     17     18     19     20
+ overlap   0.999  0.999  1.000  1.000  0.995  0.999  1.000  1.000  0.999  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   1.000  1.000  1.000  0.999  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7529 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                    SOGGA11-X Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.402          
+                     SOGGA11-X gradient correction  1.000          
+                   SOGGA11-X Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000311  -0.000000
+   2 H       0.000000   2.037125   0.000000    0.000000  -0.003330  -0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.003243   0.001821   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.003243   0.001821   0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.07   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.07   |
+                 ----------------------------------------
+
+ Task  times  cpu:        2.0s     wall:        2.0s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                          N12 Method XC Functional
+                           N12 Exchange Functional  1.000          
+                         N12 Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     11.8
+   Time prior to 1st pass:     11.8
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001169425
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6396004
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.8082948599 -4.95D+01  4.79D-03  3.45D-02    12.1
+                                                     3.31D-03  2.16D-02
+ Grid integrated density:       9.000001222679
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.8206021377 -1.23D-02  2.48D-03  3.59D-03    12.3
+                                                     1.95D-03  3.85D-03
+ Grid integrated density:       9.000001227381
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.8208156886 -2.14D-04  1.40D-03  4.42D-03    12.6
+                                                     8.39D-04  2.79D-03
+ Grid integrated density:       9.000001251018
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.8229601537 -2.14D-03  5.01D-05  4.30D-06    12.9
+                                                     1.10D-04  2.16D-05
+ Grid integrated density:       9.000001250786
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.8229701801 -1.00D-05  2.76D-05  4.92D-07    13.2
+                                                     3.09D-05  5.74D-07
+ Grid integrated density:       9.000001250740
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     6    -39.8229707968 -6.17D-07  3.80D-06  6.03D-09    13.5
+                                                     2.21D-06  2.06D-09
+
+
+         Total DFT energy =      -39.822970796814
+      One electron energy =      -71.698014446824
+           Coulomb energy =       28.664869958861
+    Exchange-Corr. energy =       -6.479039070134
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001250740
+
+     Total iterative time =      1.7s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      7      8      9      6     10
+ overlap   1.000  0.999  1.000  1.000  0.956  0.998  0.998  0.998  0.948  0.992
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     18     17     19     20
+ overlap   0.994  0.998  0.998  0.998  0.990  0.997  0.998  0.998  0.997  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   0.999  1.000  1.000  0.998  1.000  1.000  0.999  0.999  1.000  1.000
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   0.999  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7541 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                          N12 Method XC Functional
+                           N12 Exchange Functional  1.000          
+                         N12 Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000    0.000000  -0.000275  -0.000000
+   2 H       0.000000   2.037125   0.000000   -0.000000   0.000652  -0.000000
+   3 H       1.763114  -1.018562   0.000000    0.000236  -0.000188   0.000000
+   4 H      -1.763114  -1.018562   0.000000   -0.000236  -0.000188  -0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.07   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.07   |
+                 ----------------------------------------
+
+ Task  times  cpu:        2.1s     wall:        2.1s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       N12-SX Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.250          
+                        N12-SX Exchange Functional  1.000          
+                      N12-SX Correlation Potential  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.11
+           Short-Range HF  :     T
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     13.9
+   Time prior to 1st pass:     13.9
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001168525
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6397284
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.7993091668 -4.95D+01  4.30D-03  3.91D-02    14.4
+                                                     3.01D-03  2.85D-02
+ Grid integrated density:       9.000001224289
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.8120272398 -1.27D-02  1.45D-03  1.69D-03    14.8
+                                                     1.55D-03  2.79D-03
+ Grid integrated density:       9.000001268886
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.8124360931 -4.09D-04  9.13D-04  2.29D-03    15.3
+                                                     5.36D-04  1.25D-03
+ Grid integrated density:       9.000001279634
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.8134486269 -1.01D-03  7.92D-05  3.32D-06    15.7
+                                                     1.27D-04  1.95D-05
+ Grid integrated density:       9.000001280065
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.8134621560 -1.35D-05  3.01D-05  4.63D-07    16.2
+                                                     3.72D-05  7.71D-07
+ Grid integrated density:       9.000001280106
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     6    -39.8134630551 -8.99D-07  2.64D-06  4.73D-09    16.7
+                                                     2.03D-06  2.44D-09
+
+
+         Total DFT energy =      -39.813463055050
+      One electron energy =      -71.686652846633
+           Coulomb energy =       28.645407862657
+    Exchange-Corr. energy =       -6.461430832357
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001280106
+
+     Total iterative time =      2.8s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     12
+ overlap   1.000  0.999  1.000  1.000  0.970  1.000  1.000  1.000  0.973  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     10     11     13     14     15     16     18     17     19     20
+ overlap   0.999  0.999  0.999  0.999  0.992  0.999  1.000  1.000  0.998  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   0.999  1.000  1.000  0.998  1.000  1.000  0.999  0.999  1.000  1.000
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7547 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       N12-SX Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.250          
+                        N12-SX Exchange Functional  1.000          
+                      N12-SX Correlation Potential  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.11
+           Short-Range HF  :     T
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000307  -0.000000
+   2 H       0.000000   2.037125   0.000000   -0.000000  -0.000741  -0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.000995   0.000524   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.000995   0.000524  -0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.34   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.34   |
+                 ----------------------------------------
+
+ Task  times  cpu:        3.7s     wall:        3.7s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       M08-HX Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.522          
+                        M08-HX gradient correction  1.000          
+                      M08-HX Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     17.6
+   Time prior to 1st pass:     17.6
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001154794
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6397284
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.8183002769 -4.95D+01  2.79D-03  2.13D-02    18.0
+                                                     2.58D-03  2.55D-02
+ Grid integrated density:       9.000001191240
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.8279897088 -9.69D-03  4.28D-04  2.96D-04    18.4
+                                                     8.27D-04  1.09D-03
+ Grid integrated density:       9.000001266881
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.8284225261 -4.33D-04  3.84D-04  3.30D-04    18.8
+                                                     1.29D-04  5.62D-05
+ Grid integrated density:       9.000001270831
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.8285478370 -1.25D-04  1.11D-04  4.54D-06    19.1
+                                                     2.02D-04  4.76D-05
+ Grid integrated density:       9.000001271261
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.8285756135 -2.78D-05  5.22D-05  1.23D-06    19.5
+                                                     5.82D-05  1.11D-06
+ Grid integrated density:       9.000001271518
+ Requested integration accuracy:   0.10E-07
+  Resetting Diis
+ d= 0,ls=0.0,diis     6    -39.8285773816 -1.77D-06  2.67D-06  4.49D-09    19.9
+                                                     4.24D-06  6.95D-09
+ Grid integrated density:       9.000001271505
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     7    -39.8285773891 -7.52D-09  3.89D-07  1.54D-10    20.2
+                                                     1.91D-07  5.10D-11
+
+
+         Total DFT energy =      -39.828577389080
+      One electron energy =      -71.589556894098
+           Coulomb energy =       28.534179706983
+    Exchange-Corr. energy =       -6.462412963248
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001271505
+
+     Total iterative time =      2.6s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     12
+ overlap   1.000  0.999  0.999  0.999  0.792  0.996  0.999  0.999  0.790  0.962
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     10     11     13     14     15     16     17     18     19     20
+ overlap   0.966  0.998  0.999  0.999  0.993  0.996  0.998  0.998  0.995  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   1.000  0.999  0.999  0.998  1.000  1.000  1.000  1.000  0.999  0.999
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   0.999  0.999  0.999  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7550 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       M08-HX Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.522          
+                        M08-HX gradient correction  1.000          
+                      M08-HX Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000338  -0.000000
+   2 H       0.000000   2.037125   0.000000    0.000000  -0.003977   0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.003826   0.002158   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.003826   0.002158   0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.16   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.16   |
+                 ----------------------------------------
+
+ Task  times  cpu:        3.6s     wall:        3.6s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                          M11 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                           M11 gradient correction  1.000          
+                         M11 Correlation Potential  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.43
+           Beta            :  0.57
+           Gamma           :  0.25
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     21.2
+   Time prior to 1st pass:     21.2
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001154401
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6397284
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.7942356996 -4.95D+01  2.95D-03  3.29D-02    21.6
+                                                     2.47D-03  2.82D-02
+ Grid integrated density:       9.000001195171
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.8050169405 -1.08D-02  5.77D-04  5.58D-04    22.0
+                                                     8.50D-04  1.14D-03
+ Grid integrated density:       9.000001277161
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.8055041288 -4.87D-04  3.04D-04  2.25D-04    22.4
+                                                     1.54D-04  7.04D-05
+ Grid integrated density:       9.000001280351
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.8055940902 -9.00D-05  7.52D-05  3.23D-06    22.8
+                                                     1.32D-04  2.10D-05
+ Grid integrated density:       9.000001281082
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.8056056657 -1.16D-05  4.01D-05  4.99D-07    23.3
+                                                     4.32D-05  5.67D-07
+ Grid integrated density:       9.000001281351
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     6    -39.8056066386 -9.73D-07  3.98D-06  8.69D-09    23.7
+                                                     5.55D-06  7.84D-09
+
+
+         Total DFT energy =      -39.805606638576
+      One electron energy =      -71.627376570298
+           Coulomb energy =       28.570601867260
+    Exchange-Corr. energy =       -6.438044696821
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001281351
+
+     Total iterative time =      2.5s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      4      3      5      6      7      8      9     10
+ overlap   1.000  0.999  1.000  1.000  0.776  0.998  1.000  1.000  0.774  0.997
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     18     17     19     20
+ overlap   0.999  0.999  1.000  1.000  0.996  0.991  0.999  0.999  0.989  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     25     22     23     24     26     27     28     29     30
+ overlap   0.999  0.997  0.999  0.999  1.000  1.000  0.999  0.999  0.999  0.999
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   0.999  0.999  0.999  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7523 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                          M11 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                           M11 gradient correction  1.000          
+                         M11 Correlation Potential  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.43
+           Beta            :  0.57
+           Gamma           :  0.25
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000315  -0.000000
+   2 H       0.000000   2.037125   0.000000    0.000000  -0.005307   0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.004954   0.002811   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.004954   0.002811   0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.33   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.33   |
+                 ----------------------------------------
+
+ Task  times  cpu:        3.7s     wall:        3.7s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        M11-L Method XC Functional
+                         M11-L gradient correction  1.000          
+                       M11-L Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     24.9
+   Time prior to 1st pass:     24.9
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001154775
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6397284
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.8161647922 -4.95D+01  2.88D-03  3.81D-02    25.3
+                                                     3.34D-03  6.86D-02
+ Grid integrated density:       9.000001188252
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.8269152086 -1.08D-02  9.68D-04  5.62D-04    25.7
+                                                     1.00D-03  1.17D-03
+ Grid integrated density:       9.000001239575
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.8270809815 -1.66D-04  7.00D-04  8.83D-04    26.1
+                                                     3.72D-04  5.03D-04
+ Grid integrated density:       9.000001249139
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.8275003330 -4.19D-04  5.12D-05  6.98D-06    26.4
+                                                     1.45D-04  2.98D-05
+ Grid integrated density:       9.000001248620
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.8275148148 -1.45D-05  1.95D-05  2.82D-07    26.8
+                                                     2.05D-05  1.66D-07
+ Grid integrated density:       9.000001248620
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     6    -39.8275150672 -2.52D-07  2.98D-06  1.42D-08    27.1
+                                                     3.77D-06  6.40D-09
+
+
+         Total DFT energy =      -39.827515067157
+      One electron energy =      -71.582914584900
+           Coulomb energy =       28.574121171748
+    Exchange-Corr. energy =       -6.507934415288
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001248620
+
+     Total iterative time =      2.2s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     12
+ overlap   1.000  0.998  0.999  0.999  0.936  0.998  0.999  0.999  0.934  0.934
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     10     11     13     14     15     16     18     17     19     20
+ overlap   0.937  0.999  0.999  0.999  0.993  0.959  0.958  0.998  0.916  0.998
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   0.998  0.997  0.998  0.992  1.000  1.000  0.998  0.998  0.999  0.999
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   0.998  0.997  0.997  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7574 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                        M11-L Method XC Functional
+                         M11-L gradient correction  1.000          
+                       M11-L Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000326  -0.000000
+   2 H       0.000000   2.037125   0.000000    0.000000  -0.005034   0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.004732   0.002680   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.004732   0.002680   0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.16   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.16   |
+                 ----------------------------------------
+
+ Task  times  cpu:        3.2s     wall:        3.2s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       MN12-L Method XC Functional
+                        MN12-L Exchange Functional  1.000          
+                      MN12-L Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     28.1
+   Time prior to 1st pass:     28.1
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001155021
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6397284
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.7664373700 -4.95D+01  2.81D-03  1.08D-02    28.4
+                                                     2.80D-03  2.17D-02
+ Grid integrated density:       9.000001192742
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.7758449860 -9.41D-03  6.99D-04  3.02D-04    28.8
+                                                     5.23D-04  8.44D-04
+ Grid integrated density:       9.000001261103
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.7761866344 -3.42D-04  4.19D-04  1.50D-04    29.1
+                                                     1.69D-04  4.73D-05
+ Grid integrated density:       9.000001266271
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.7762363519 -4.97D-05  9.74D-05  2.98D-05    29.5
+                                                     1.49D-04  5.76D-05
+ Grid integrated density:       9.000001264742
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.7762633789 -2.70D-05  3.22D-05  1.08D-06    29.8
+                                                     2.63D-05  2.62D-07
+ Grid integrated density:       9.000001264932
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     6    -39.7762642205 -8.42D-07  6.46D-06  2.84D-08    30.2
+                                                     9.07D-06  3.02D-08
+
+
+         Total DFT energy =      -39.776264220524
+      One electron energy =      -71.532557419231
+           Coulomb energy =       28.484335415218
+    Exchange-Corr. energy =       -6.417254977794
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001264932
+
+     Total iterative time =      2.1s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     12
+ overlap   1.000  0.997  0.999  0.999  0.910  0.998  1.000  1.000  0.908  0.994
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     10     11     13     14     15     16     17     18     19     20
+ overlap   0.997  0.997  0.998  0.998  0.996  0.973  0.995  0.995  0.967  0.998
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   0.998  0.998  0.998  0.991  1.000  0.999  0.998  0.998  0.999  0.999
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   0.997  0.997  0.997  0.999
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7581 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       MN12-L Method XC Functional
+                        MN12-L Exchange Functional  1.000          
+                      MN12-L Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000312  -0.000000
+   2 H       0.000000   2.037125   0.000000    0.000000  -0.001192   0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.001390   0.000752   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.001390   0.000752   0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.16   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.16   |
+                 ----------------------------------------
+
+ Task  times  cpu:        3.1s     wall:        3.1s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                      MN12-SX Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.250          
+                       MN12-SX Exchange Functional  1.000          
+                     MN12-SX Correlation Potential  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.11
+           Short-Range HF  :     T
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     31.2
+   Time prior to 1st pass:     31.2
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001154783
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6397284
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.7809598604 -4.95D+01  2.84D-03  1.06D-02    31.8
+                                                     2.22D-03  1.51D-02
+ Grid integrated density:       9.000001201686
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.7902437652 -9.28D-03  5.99D-04  3.64D-04    32.2
+                                                     7.76D-04  1.23D-03
+ Grid integrated density:       9.000001266416
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.7905731922 -3.29D-04  5.01D-04  4.84D-04    32.6
+                                                     2.75D-04  2.49D-04
+ Grid integrated density:       9.000001272527
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.7907977881 -2.25D-04  4.39D-05  6.28D-06    33.0
+                                                     1.18D-04  3.02D-05
+ Grid integrated density:       9.000001272121
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.7908120391 -1.43D-05  2.09D-05  4.94D-07    33.6
+                                                     2.33D-05  3.80D-07
+ Grid integrated density:       9.000001272170
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     6    -39.7908125908 -5.52D-07  3.05D-06  7.76D-09    34.0
+                                                     3.71D-06  1.27D-08
+
+
+         Total DFT energy =      -39.790812590819
+      One electron energy =      -71.563369424232
+           Coulomb energy =       28.518139022490
+    Exchange-Corr. energy =       -6.434794950360
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001272170
+
+     Total iterative time =      2.8s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      9      7      8      6      5     10
+ overlap   1.000  0.998  0.999  0.999  0.873  0.998  0.998  0.980  0.880  0.975
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     17     18     19     20
+ overlap   0.997  0.997  0.999  0.999  0.985  0.993  0.998  0.998  0.991  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   0.999  0.999  0.999  0.991  1.000  1.000  0.999  0.999  1.000  1.000
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   0.995  0.999  0.999  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7574 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                      MN12-SX Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.250          
+                       MN12-SX Exchange Functional  1.000          
+                     MN12-SX Correlation Potential  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.11
+           Short-Range HF  :     T
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000327  -0.000000
+   2 H       0.000000   2.037125   0.000000    0.000000  -0.005066   0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.004756   0.002697   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.004756   0.002697   0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.35   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.35   |
+                 ----------------------------------------
+
+ Task  times  cpu:        4.0s     wall:        4.0s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       MN15-L Method XC Functional
+                        MN15-L Exchange Functional  1.000          
+                      MN15-L Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     35.2
+   Time prior to 1st pass:     35.2
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001154794
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6397284
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.7801080349 -4.95D+01  2.64D-03  2.29D-02    35.6
+                                                     3.76D-03  3.13D-02
+ Grid integrated density:       9.000001177656
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.7900420536 -9.93D-03  9.87D-04  8.67D-04    35.9
+                                                     3.41D-04  6.98D-04
+ Grid integrated density:       9.000001261615
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.7903681374 -3.26D-04  3.14D-04  1.77D-04    36.3
+                                                     4.01D-04  3.34D-04
+ Grid integrated density:       9.000001257528
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.7904923141 -1.24D-04  1.79D-04  5.91D-05    36.7
+                                                     5.82D-05  2.61D-05
+ Grid integrated density:       9.000001259691
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.7905200960 -2.78D-05  1.19D-05  1.22D-07    37.1
+                                                     1.75D-05  2.62D-07
+ Grid integrated density:       9.000001259736
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     6    -39.7905203331 -2.37D-07  2.26D-06  3.59D-09    37.4
+                                                     3.63D-06  7.27D-09
+
+
+         Total DFT energy =      -39.790520333050
+      One electron energy =      -71.428971593244
+           Coulomb energy =       28.357363033924
+    Exchange-Corr. energy =       -6.408124535013
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001259736
+
+     Total iterative time =      2.3s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     12
+ overlap   1.000  0.997  0.999  0.999  0.957  0.999  1.000  1.000  0.956  0.996
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     10     11     13     14     15     16     17     18     19     20
+ overlap   0.999  0.999  1.000  1.000  0.995  0.986  1.000  0.999  0.983  0.998
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   0.998  0.999  1.000  0.992  1.000  1.000  0.998  0.998  1.000  1.000
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   0.998  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7574 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       MN15-L Method XC Functional
+                        MN15-L Exchange Functional  1.000          
+                      MN15-L Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000328  -0.000000
+   2 H       0.000000   2.037125   0.000000    0.000000  -0.008749   0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.007947   0.004539   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.007947   0.004539   0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.16   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.16   |
+                 ----------------------------------------
+
+ Task  times  cpu:        3.3s     wall:        3.3s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         MN15 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.440          
+                          MN15 Exchange Functional  1.000          
+                        MN15 Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     38.4
+   Time prior to 1st pass:     38.4
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001154251
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6397284
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.7634083197 -4.95D+01  3.92D-03  6.78D-02    38.8
+                                                     4.14D-03  7.25D-02
+ Grid integrated density:       9.000001207723
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.7798099127 -1.64D-02  5.02D-04  4.84D-04    39.2
+                                                     1.01D-03  1.32D-03
+ Grid integrated density:       9.000001273365
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.7802925680 -4.83D-04  4.76D-04  5.11D-04    39.6
+                                                     2.17D-04  1.63D-04
+ Grid integrated density:       9.000001278351
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.7804859351 -1.93D-04  9.26D-05  9.40D-06    40.0
+                                                     2.09D-04  5.25D-05
+ Grid integrated density:       9.000001279167
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.7805142821 -2.83D-05  6.15D-05  9.52D-07    40.4
+                                                     6.78D-05  1.32D-06
+ Grid integrated density:       9.000001279742
+ Requested integration accuracy:   0.10E-07
+  Resetting Diis
+ d= 0,ls=0.0,diis     6    -39.7805165389 -2.26D-06  7.62D-06  1.65D-08    40.7
+                                                     8.58D-06  1.75D-08
+ Grid integrated density:       9.000001279809
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     7    -39.7805165681 -2.91D-08  2.65D-07  5.29D-11    41.1
+                                                     3.96D-07  7.83D-11
+
+
+         Total DFT energy =      -39.780516568067
+      One electron energy =      -71.589341746161
+           Coulomb energy =       28.526749992219
+    Exchange-Corr. energy =       -6.407137575408
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001279809
+
+     Total iterative time =      2.6s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      4      3      5      6      7      8      9     10
+ overlap   1.000  0.999  1.000  1.000  0.983  0.996  1.000  1.000  0.983  0.992
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     17     18     19     20
+ overlap   0.999  0.987  1.000  1.000  0.996  0.981  0.999  0.999  0.978  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     25     22     23     24     26     27     28     29     30
+ overlap   0.999  0.995  0.998  1.000  1.000  1.000  0.999  0.999  0.999  0.999
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   0.998  0.999  0.999  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7544 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         MN15 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.440          
+                          MN15 Exchange Functional  1.000          
+                        MN15 Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000313  -0.000000
+   2 H       0.000000   2.037125   0.000000   -0.000000  -0.001883   0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.001986   0.001098   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.001986   0.001098   0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.17   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.17   |
+                 ----------------------------------------
+
+ Task  times  cpu:        3.6s     wall:        3.6s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                     revM06-L Method XC Functional
+                      revM06-L Exchange Functional  1.000          
+                    revM06-L Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     42.1
+   Time prior to 1st pass:     42.1
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001140953
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6397284
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.7970319301 -4.95D+01  3.71D-03  2.58D-02    42.5
+                                                     3.36D-03  2.77D-02
+ Grid integrated density:       9.000001192851
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.8102208127 -1.32D-02  6.47D-04  5.86D-04    42.9
+                                                     1.15D-03  2.12D-03
+ Grid integrated density:       9.000001283734
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.8108585364 -6.38D-04  6.80D-04  1.11D-03    43.3
+                                                     3.81D-04  4.69D-04
+ Grid integrated density:       9.000001288960
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.8113037598 -4.45D-04  5.74D-05  5.80D-06    43.7
+                                                     1.91D-04  6.05D-05
+ Grid integrated density:       9.000001289089
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.8113338764 -3.01D-05  3.31D-05  9.24D-07    44.1
+                                                     3.54D-05  5.94D-07
+ Grid integrated density:       9.000001289198
+ Requested integration accuracy:   0.10E-07
+  Resetting Diis
+ d= 0,ls=0.0,diis     6    -39.8113349737 -1.10D-06  3.86D-06  6.22D-09    44.5
+                                                     6.18D-06  3.33D-08
+ Grid integrated density:       9.000001289191
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     7    -39.8113349964 -2.27D-08  3.51D-07  6.35D-11    44.9
+                                                     2.52D-07  2.40D-10
+
+
+         Total DFT energy =      -39.811334996401
+      One electron energy =      -71.618375045243
+           Coulomb energy =       28.577335948179
+    Exchange-Corr. energy =       -6.459508660620
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001289191
+
+     Total iterative time =      2.9s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     12
+ overlap   1.000  0.997  0.999  0.999  0.975  0.998  1.000  1.000  0.979  0.994
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     10     11     13     14     15     16     17     18     19     20
+ overlap   0.998  1.000  1.000  1.000  0.995  0.999  1.000  1.000  0.998  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   1.000  1.000  1.000  0.996  1.000  1.000  1.000  1.000  0.999  0.999
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   1.000  0.999  0.999  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7591 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                     revM06-L Method XC Functional
+                      revM06-L Exchange Functional  1.000          
+                    revM06-L Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000    0.000000  -0.000304  -0.000000
+   2 H       0.000000   2.037125   0.000000   -0.000000  -0.002160   0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.002222   0.001232  -0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.002222   0.001232   0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.17   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.17   |
+                 ----------------------------------------
+
+ Task  times  cpu:        3.9s     wall:        3.9s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       revM06 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.404          
+                        revM06 Exchange Functional  1.000          
+                      revM06 Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     46.0
+   Time prior to 1st pass:     46.0
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001155121
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6397284
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.7856195962 -4.95D+01  3.25D-03  3.11D-02    46.5
+                                                     2.84D-03  2.87D-02
+ Grid integrated density:       9.000001203697
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.7965710359 -1.10D-02  6.58D-04  6.17D-04    47.1
+                                                     1.10D-03  1.70D-03
+ Grid integrated density:       9.000001277627
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.7970773939 -5.06D-04  5.18D-04  7.45D-04    47.6
+                                                     2.39D-04  2.66D-04
+ Grid integrated density:       9.000001282480
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.7973664619 -2.89D-04  9.49D-05  2.79D-06    48.1
+                                                     1.77D-04  3.05D-05
+ Grid integrated density:       9.000001283185
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.7973860006 -1.95D-05  3.24D-05  4.49D-07    48.5
+                                                     3.81D-05  5.93D-07
+ Grid integrated density:       9.000001283309
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     6    -39.7973868299 -8.29D-07  2.53D-06  4.11D-09    49.0
+                                                     2.49D-06  3.37D-09
+
+
+         Total DFT energy =      -39.797386829883
+      One electron energy =      -71.625458898683
+           Coulomb energy =       28.573494120123
+    Exchange-Corr. energy =       -6.434634812606
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001283309
+
+     Total iterative time =      3.0s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      4      3      5      6      7      8      9     12
+ overlap   1.000  0.999  1.000  1.000  0.970  1.000  1.000  1.000  0.974  0.996
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     10     11     13     14     15     16     17     18     19     20
+ overlap   0.997  0.999  0.999  0.999  0.996  1.000  0.999  0.999  0.999  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   1.000  0.999  0.999  0.999  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   0.999  0.999  0.999  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7543 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       revM06 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.404          
+                        revM06 Exchange Functional  1.000          
+                      revM06 Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000308  -0.000000
+   2 H       0.000000   2.037125   0.000000    0.000000  -0.002386   0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.002421   0.001347   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.002421   0.001347  -0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.18   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.18   |
+                 ----------------------------------------
+
+ Task  times  cpu:        4.1s     wall:        4.1s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       revM11 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                        revM11 Exchange Functional  1.000          
+                      revM11 Correlation Potential  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.22
+           Beta            :  0.77
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     50.1
+   Time prior to 1st pass:     50.1
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001154794
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6397284
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.7946779481 -4.95D+01  3.37D-03  4.48D-02    50.7
+                                                     2.81D-03  3.86D-02
+ Grid integrated density:       9.000001196859
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.8087535871 -1.41D-02  6.03D-04  7.87D-04    51.2
+                                                     1.01D-03  1.68D-03
+ Grid integrated density:       9.000001276202
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.8095976539 -8.44D-04  3.80D-04  3.07D-04    51.6
+                                                     1.99D-04  9.25D-05
+ Grid integrated density:       9.000001280546
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.8097326695 -1.35D-04  1.06D-04  7.02D-06    52.1
+                                                     1.97D-04  3.85D-05
+ Grid integrated density:       9.000001281896
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.8097565419 -2.39D-05  6.22D-05  1.03D-06    52.5
+                                                     6.74D-05  1.38D-06
+ Grid integrated density:       9.000001282465
+ Requested integration accuracy:   0.10E-07
+  Resetting Diis
+ d= 0,ls=0.0,diis     6    -39.8097588643 -2.32D-06  1.05D-05  2.03D-08    52.9
+                                                     9.56D-06  3.29D-08
+ Grid integrated density:       9.000001282516
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     7    -39.8097589114 -4.71D-08  6.56D-07  3.19D-10    53.4
+                                                     5.08D-07  1.81D-10
+
+
+         Total DFT energy =      -39.809758911421
+      One electron energy =      -71.623312497403
+           Coulomb energy =       28.568674322757
+    Exchange-Corr. energy =       -6.444333498058
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001282516
+
+     Total iterative time =      3.2s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      4      3      5      6      7      8      9     12
+ overlap   1.000  0.999  1.000  1.000  0.866  1.000  1.000  1.000  0.866  0.997
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     10     11     13     14     15     16     18     17     19     20
+ overlap   0.998  0.999  1.000  1.000  0.995  0.998  0.999  0.999  0.998  0.999
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     25     22     23     24     26     27     28     29     30
+ overlap   0.999  0.998  1.000  1.000  1.000  1.000  0.999  0.999  1.000  1.000
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   0.999  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7528 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       revM11 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                        revM11 Exchange Functional  1.000          
+                      revM11 Correlation Potential  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.22
+           Beta            :  0.77
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000306  -0.000000
+   2 H       0.000000   2.037125   0.000000    0.000000  -0.003952   0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.003773   0.002129   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.003773   0.002129  -0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.39   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.39   |
+                 ----------------------------------------
+
+ Task  times  cpu:        4.5s     wall:        4.5s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                      MN12-SX Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.335          
+                        M06-SX Exchange Functional  1.000          
+                      M06-SX Correlation Potential  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.10
+           Short-Range HF  :     T
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     54.6
+   Time prior to 1st pass:     54.6
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001151715
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6397284
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.7322493764 -4.94D+01  3.53D-03  2.98D-02    55.1
+                                                     3.01D-03  2.77D-02
+ Grid integrated density:       9.000001207021
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.7434996449 -1.13D-02  8.39D-04  8.52D-04    55.6
+                                                     1.20D-03  1.88D-03
+ Grid integrated density:       9.000001277694
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.7440314791 -5.32D-04  6.26D-04  1.11D-03    56.1
+                                                     3.44D-04  5.10D-04
+ Grid integrated density:       9.000001283532
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.7444874738 -4.56D-04  7.30D-05  2.21D-06    56.6
+                                                     1.43D-04  2.37D-05
+ Grid integrated density:       9.000001283889
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.7445025949 -1.51D-05  2.73D-05  4.21D-07    57.1
+                                                     3.07D-05  4.48D-07
+ Grid integrated density:       9.000001284008
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     6    -39.7445032523 -6.57D-07  2.26D-06  1.97D-09    57.5
+                                                     2.74D-06  6.56D-09
+
+
+         Total DFT energy =      -39.744503252274
+      One electron energy =      -71.634008873943
+           Coulomb energy =       28.585775427495
+    Exchange-Corr. energy =       -6.385482567110
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001284008
+
+     Total iterative time =      2.9s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     12
+ overlap   1.000  0.999  1.000  1.000  0.976  1.000  1.000  1.000  0.979  0.997
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     10     11     13     14     15     16     17     18     19     20
+ overlap   0.998  0.999  1.000  1.000  0.996  1.000  0.999  0.999  0.999  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   1.000  1.000  1.000  0.999  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   0.999  0.999  0.999  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7547 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                      MN12-SX Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.335          
+                        M06-SX Exchange Functional  1.000          
+                      M06-SX Correlation Potential  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.10
+           Short-Range HF  :     T
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000304  -0.000000
+   2 H       0.000000   2.037125   0.000000    0.000000  -0.001147   0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.001345   0.000726   0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.001345   0.000726  -0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.34   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.34   |
+                 ----------------------------------------
+
+ Task  times  cpu:        4.2s     wall:        4.2s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                          6-31+G**                 8       19   4s3p1d
+ H                          6-31+G**                 3        5   2s1p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                   Becke 97-3 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.269          
+                 Becke 1997-3  Exchange Functional  1.000          
+                Becke 1997-3 Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -39.15818925
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -39.482930
+ 1-e energy   =     -70.490914
+ 2-e energy   =      21.318771
+ HOMO         =      -0.171587
+ LUMO         =       0.072392
+
+   Time after variat. SCF:     58.8
+   Time prior to 1st pass:     58.8
+
+ Grid_pts file          = ./ch3.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     34        Max. recs in file   = 506625431
+
+ Grid integrated density:       9.000001162372
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.40             6397284
+          Stack Space remaining (MW):       13.11            13106756
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -39.8225171476 -4.95D+01  3.43D-03  2.41D-02    59.2
+                                                     2.77D-03  2.30D-02
+ Grid integrated density:       9.000001213313
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2    -39.8328615879 -1.03D-02  9.07D-04  1.01D-03    59.5
+                                                     1.14D-03  1.72D-03
+ Grid integrated density:       9.000001274741
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     3    -39.8332564740 -3.95D-04  6.00D-04  1.07D-03    59.8
+                                                     3.40D-04  5.41D-04
+ Grid integrated density:       9.000001280482
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     4    -39.8337065181 -4.50D-04  6.84D-05  1.53D-06    60.2
+                                                     1.19D-04  1.44D-05
+ Grid integrated density:       9.000001280962
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     5    -39.8337161007 -9.58D-06  2.56D-05  2.75D-07    60.5
+                                                     3.13D-05  4.42D-07
+ Grid integrated density:       9.000001281030
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     6    -39.8337166661 -5.65D-07  2.37D-06  4.59D-09    60.9
+                                                     1.67D-06  1.68D-09
+
+
+         Total DFT energy =      -39.833716666136
+      One electron energy =      -71.650701773837
+           Coulomb energy =       28.608066098389
+    Exchange-Corr. energy =       -6.480293751971
+ Nuclear repulsion energy =        9.689212761283
+
+ Numeric. integr. density =        9.000001281030
+
+     Total iterative time =      2.1s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     12
+ overlap   1.000  0.999  1.000  1.000  0.979  0.999  1.000  1.000  0.982  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     10     11     13     14     15     16     17     18     19     20
+ overlap   0.999  1.000  1.000  1.000  0.997  1.000  1.000  1.000  0.999  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     25     24     26     27     28     29     30
+ overlap   1.000  1.000  1.000  0.999  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34
+    beta     31     32     33     34
+ overlap   1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7533 (Exact =     0.7500)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.273524227535           0.000000000000           0.000000000000
+           0.000000000000           6.265793558587           0.000000000000
+           0.000000000000           0.000000000000          12.539317786122
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     4
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     0
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    34
+                     number of shells:    17
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                   Becke 97-3 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.269          
+                 Becke 1997-3  Exchange Functional  1.000          
+                Becke 1997-3 Correlation Potential  1.000          
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  lebedev   
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       75           9.0       590
+          H                   0.35       78           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:   309
+          Spatial weights used:  Stratmann-Scuseria-Frisch
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 C       0.000000   0.000000   0.000000   -0.000000  -0.000309   0.000000
+   2 H       0.000000   2.037125   0.000000   -0.000000  -0.002449  -0.000000
+   3 H       1.763114  -1.018562   0.000000   -0.002477   0.001379  -0.000000
+   4 H      -1.763114  -1.018562   0.000000    0.002477   0.001379   0.000000
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.19   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.19   |
+                 ----------------------------------------
+
+ Task  times  cpu:        2.7s     wall:        2.7s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls: 4589     4311     4.55e+05 1.17e+04 1.57e+05    0        0     1.64e+04 
+number of processes/call 1.44e+13 3.80e+14 3.19e+03 0.00e+00 0.00e+00
+bytes total:             2.87e+08 3.34e+07 1.45e+08 0.00e+00 0.00e+00 1.31e+05
+bytes remote:            1.45e+06 2.34e+05 2.15e+06 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 582624 bytes
+
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        25	        62
+	current total bytes		         0	         0
+	maximum total bytes		  53691576	  25183592
+	maximum total K-bytes		     53692	     25184
+	maximum total M-bytes		        54	        26
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       61.5s     wall:       61.5s
diff --git a/QA/tests/dft_ncap/dft_ncap.nw b/QA/tests/dft_ncap/dft_ncap.nw
index 5119e67b5c7..669bee1e817 100644
--- a/QA/tests/dft_ncap/dft_ncap.nw
+++ b/QA/tests/dft_ncap/dft_ncap.nw
@@ -31,7 +31,8 @@ BASIS SPHERICAL
 END  
 DFT  
  XC ncap
- grid medium
+ grid fine
+ convergence energy 1d-8
 END  
 TDDFT  
  NROOTS 15
diff --git a/QA/tests/dft_ncap/dft_ncap.out b/QA/tests/dft_ncap/dft_ncap.out
index 9cc696374ca..6a4f9bf82c1 100644
--- a/QA/tests/dft_ncap/dft_ncap.out
+++ b/QA/tests/dft_ncap/dft_ncap.out
@@ -1,26 +1,26 @@
- argument  1 = /home/edo/nwchem/nwchem.oct/QA/tests/dft_ncap/dft_ncap.nw
+ argument  1 = /Users/edo/nwchem/nwchem/QA/tests/dft_ncap/dft_ncap.nw
                                          
                                          
- 
- 
-             Northwest Computational Chemistry Package (NWChem) 7.0.0
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
              --------------------------------------------------------
- 
- 
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2019
+
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -36,21 +36,21 @@
            Job information
            ---------------
 
-    hostname        = durian
-    program         = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem
-    date            = Sat Nov  2 10:18:54 2019
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
+    date            = Tue Jun 29 16:39:52 2021
 
-    compiled        = Mon_Oct_28_20:58:44_2019
-    source          = /home/edo/nwchem/nwchem.oct
+    compiled        = Tue_Jun_29_16:39:45_2021
+    source          = /Users/edo/nwchem/nwchem
     nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-1317-gaa6968800
-    ga revision     = 5.7.0
-    use scalapack   = T
-    input           = /home/edo/nwchem/nwchem.oct/QA/tests/dft_ncap/dft_ncap.nw
+    nwchem revision = nwchem_on_git-2706-g6b694a93b3
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = /Users/edo/nwchem/nwchem/QA/tests/dft_ncap/dft_ncap.nw
     prefix          = n2_ncap.
     data base       = ./n2_ncap.db
     status          = startup
-    nproc           =        3
+    nproc           =        2
     time left       =     -1s
 
 
@@ -58,51 +58,51 @@
            Memory information
            ------------------
 
-    heap     =  324651512 doubles =   2476.9 Mbytes
-    stack    =  324651509 doubles =   2476.9 Mbytes
-    global   =  185515150 doubles =   1415.4 Mbytes (distinct from heap & stack)
-    total    =  834818171 doubles =   6369.2 Mbytes
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
  Turning off AUTOSYM since
  SYMMETRY directive was detected!
- 
- 
- 
+
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 N                    7.0000     0.00000000     0.00000000     0.54875700
     2 N                    7.0000     0.00000000     0.00000000    -0.54875700
- 
+
       Atomic Mass 
       ----------- 
- 
+
       N                 14.003070
- 
+
 
  Effective nuclear repulsion energy (a.u.)      23.6258354800
 
@@ -111,27 +111,27 @@
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
+
       Symmetry information
       --------------------
- 
+
  Group name             D2h       
  Group number             26
  Group order               8
  No. of unique centers     1
- 
+
       Symmetry unique atoms
- 
+
      1
- 
- 
+
+
             XYZ format geometry
             -------------------
      2
  geometry
  N                     0.00000000     0.00000000     0.54875700
  N                     0.00000000     0.00000000    -0.54875700
- 
+
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -157,11 +157,11 @@
  *                        aug-cc-pvdz                 on all atoms 
 
 
- 
+
                                  NWChem DFT Module
                                  -----------------
- 
- 
+
+
                       Basis "ao basis" -> "ao basis" (spherical)
                       -----
   H (Hydrogen)
@@ -169,39 +169,39 @@
             Exponent  Coefficients 
        -------------- ---------------------------------------------------------
   1 S  9.91330000E-03  1.000000
- 
+
   2 P  4.70000000E-02  1.000000
- 
+
   C (Carbon)
   ----------
             Exponent  Coefficients 
        -------------- ---------------------------------------------------------
   1 S  1.56333000E-02  1.000000
- 
+
   2 P  1.34700000E-02  1.000000
- 
+
   3 D  5.03333000E-02  1.000000
- 
+
   O (Oxygen)
   ----------
             Exponent  Coefficients 
        -------------- ---------------------------------------------------------
   1 S  2.63200000E-02  1.000000
- 
+
   2 P  2.28533000E-02  1.000000
- 
+
   3 D  1.10666700E-01  1.000000
- 
+
   N (Nitrogen)
   ------------
             Exponent  Coefficients 
        -------------- ---------------------------------------------------------
   1 S  2.04133000E-02  1.000000
- 
+
   2 P  1.87033000E-02  1.000000
- 
+
   3 D  7.66667000E-02  1.000000
- 
+
   4 S  9.04600000E+03  0.000700
   4 S  1.35700000E+03  0.005389
   4 S  3.09300000E+02  0.027406
@@ -210,7 +210,7 @@
   4 S  1.02100000E+01  0.448540
   4 S  3.83800000E+00  0.278238
   4 S  7.46600000E-01  0.015440
- 
+
   5 S  9.04600000E+03 -0.000153
   5 S  1.35700000E+03 -0.001208
   5 S  3.09300000E+02 -0.005992
@@ -219,23 +219,23 @@
   5 S  1.02100000E+01 -0.158078
   5 S  3.83800000E+00 -0.121831
   5 S  7.46600000E-01  0.549003
- 
+
   6 S  2.24800000E-01  1.000000
- 
+
   7 S  6.12400000E-02  1.000000
- 
+
   8 P  1.35500000E+01  0.039919
   8 P  2.91700000E+00  0.217169
   8 P  7.97300000E-01  0.510319
- 
+
   9 P  2.18500000E-01  1.000000
- 
+
  10 P  5.61100000E-02  1.000000
- 
+
  11 D  8.17000000E-01  1.000000
- 
+
  12 D  2.30000000E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -262,7 +262,7 @@
 
       Symmetry analysis of basis
       --------------------------
- 
+
         ag         15
         au          3
         b1g         3
@@ -271,9 +271,13 @@
         b2u         7
         b3g         7
         b3u         7
- 
+
   Caching 1-el integrals 
- 
+  itol2e modified to match energy
+  convergence criterion.
+  tol_rho modified to match energy
+  convergence criterion.
+
             General Information
             -------------------
           SCF calculation type: DFT
@@ -285,32 +289,32 @@
           Charge           :     0
           Spin multiplicity:     1
           Use of symmetry is: off; symmetry adaption is: on 
-          Maximum number of iterations:  30
+          Maximum number of iterations:  50
           AO basis - number of functions:    64
                      number of shells:    24
-          Convergence on energy requested:  1.00D-06
+          Convergence on energy requested:  1.00D-08
           Convergence on density requested:  1.00D-05
           Convergence on gradient requested:  5.00D-04
- 
+
               XC Information
               --------------
                          NCAP Method XC Functional
                       NCAP GGA Exchange Functional  1.000          
                 Perdew 1981 Correlation Functional  1.000 local    
                 Perdew 1986 Correlation Functional  1.000 non-local
- 
+
              Grid Information
              ----------------
-          Grid used for XC integration:  medium    
+          Grid used for XC integration:  fine      
           Radial quadrature: Mura-Knowles        
           Angular quadrature: Lebedev. 
           Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
           ---              ---------- --------- --------- ---------
-          N                   0.65       49          14.0       434
+          N                   0.65       70          14.0       590
           Grid pruning is: on 
-          Number of quadrature shells:    98
+          Number of quadrature shells:   140
           Spatial weights used:  Erf1
- 
+
           Convergence Information
           -----------------------
           Convergence aids based upon iterative change in 
@@ -323,23 +327,23 @@
                     Damping( 0%)  Levelshifting(0.5)       DIIS
                   --------------- ------------------- ---------------
           dE  on:    start            ASAP                start   
-          dE off:    2 iters         30 iters            30 iters 
+          dE off:    2 iters         50 iters            50 iters 
+
 
- 
       Screening Tolerance Information
       -------------------------------
-          Density screening/tol_rho:  1.00D-10
-          AO Gaussian exp screening on grid/accAOfunc:  14
+          Density screening/tol_rho:  1.00D-11
+          AO Gaussian exp screening on grid/accAOfunc:  18
           CD Gaussian exp screening on grid/accCDfunc:  20
           XC Gaussian exp screening on grid/accXCfunc:  20
-          Schwarz screening/accCoul:  1.00D-08
+          Schwarz screening/accCoul:  1.00D-09
+
 
- 
       Superposition of Atomic Density Guess
       -------------------------------------
- 
+
  Sum of atomic energies:        -108.60548222
- 
+
       Non-variational initial energy
       ------------------------------
 
@@ -348,109 +352,109 @@
  2-e energy   =      61.041606
  HOMO         =      -0.431574
  LUMO         =       0.011847
- 
- 
+
+
       Symmetry analysis of molecular orbitals - initial
       -------------------------------------------------
- 
+
 
  !! scf_movecs_sym_adapt:   40 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   32 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   38 vectors were symmetry contaminated
 
   Numbering of irreducible representations: 
- 
+
      1 ag          2 au          3 b1g         4 b1u         5 b2g     
      6 b2u         7 b3g         8 b3u     
- 
+
   Orbital symmetries:
- 
+
      1 ag          2 b1u         3 ag          4 b1u         5 b3u     
      6 b2u         7 ag          8 b2g         9 b3g        10 b1u     
-    11 ag         12 b2u        13 b3u        14 b3g        15 b2g     
+    11 ag         12 b3u        13 b2u        14 b2g        15 b3g     
     16 ag         17 b1u     
- 
-   Time after variat. SCF:      2.7
-   Time prior to 1st pass:      2.7
+
+   Time after variat. SCF:      0.2
+   Time prior to 1st pass:      0.2
 
  Grid_pts file          = ./n2_ncap.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =      7        Max. recs in file   = 337750284
+ Max. records in memory =     16        Max. recs in file   = 506625431
 
 
- !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   30 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):      194.77           194771072
-          Stack Space remaining (MW):      324.65           324651052
+           Heap Space remaining (MW):        6.62             6616884
+          Stack Space remaining (MW):       13.11            13106748
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
- d= 0,ls=0.0,diis     1   -109.5528200161 -1.33D+02  1.28D-02  2.04D-01     4.1
+ d= 0,ls=0.0,diis     1   -109.5528304380 -1.33D+02  1.28D-02  2.04D-01     0.6
 
- !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   29 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     2   -109.5642777544 -1.15D-02  3.91D-03  5.40D-02     5.0
+ d= 0,ls=0.0,diis     2   -109.5642812218 -1.15D-02  3.99D-03  5.40D-02     0.8
 
  !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     3   -109.5704392239 -6.16D-03  1.57D-03  3.92D-03     5.8
+ d= 0,ls=0.0,diis     3   -109.5704426076 -6.16D-03  1.45D-03  3.92D-03     1.1
 
  !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     4   -109.5709206850 -4.81D-04  1.78D-04  2.39D-06     6.8
+ d= 0,ls=0.0,diis     4   -109.5709237179 -4.81D-04  1.52D-04  2.40D-06     1.4
 
  !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   20 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   26 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     5   -109.5709210100 -3.25D-07  5.12D-05  3.59D-08     7.7
+ d= 0,ls=0.0,diis     5   -109.5709240542 -3.36D-07  4.53D-05  3.79D-08     1.7
 
  !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
 
   Symmetry fudging
 
- !! scf_movecs_sym_adapt:   22 vectors were symmetry contaminated
+ !! scf_movecs_sym_adapt:   28 vectors were symmetry contaminated
 
- d= 0,ls=0.0,diis     6   -109.5709210169 -6.92D-09  1.55D-06  8.86D-10     8.5
+ d= 0,ls=0.0,diis     6   -109.5709240623 -8.05D-09  1.75D-06  1.08D-09     1.9
 
 
-         Total DFT energy =     -109.570921016874
-      One electron energy =     -194.430552142961
-           Coulomb energy =       74.950754336648
-    Exchange-Corr. energy =      -13.716958690550
+         Total DFT energy =     -109.570924062265
+      One electron energy =     -194.430541409958
+           Coulomb energy =       74.950742561787
+    Exchange-Corr. energy =      -13.716960694084
  Nuclear repulsion energy =       23.625835479990
 
- Numeric. integr. density =       13.999999766430
+ Numeric. integr. density =       14.000000004864
+
+     Total iterative time =      1.7s
 
-     Total iterative time =      5.7s
 
 
- 
                   Occupations of the irreducible representations
                   ----------------------------------------------
- 
+
                      irrep           alpha         beta
                      --------     --------     --------
                      ag                3.0          3.0
@@ -461,607 +465,607 @@
                      b2u               1.0          1.0
                      b3g               0.0          0.0
                      b3u               1.0          1.0
- 
- 
+
+
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
- 
+
  Vector    1  Occ=2.000000D+00  E=-1.412272D+01  Symmetry=ag
-              MO Center=  6.4D-21, -3.3D-20,  8.0D-14, r^2= 3.2D-01
+              MO Center= -5.0D-34,  5.1D-34,  9.3D-18, r^2= 3.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      0.711705  1 N  s                 42      0.711705  2 N  s          
- 
+
  Vector    2  Occ=2.000000D+00  E=-1.412156D+01  Symmetry=b1u
-              MO Center= -2.4D-34,  1.6D-33, -8.0D-14, r^2= 3.2D-01
+              MO Center=  1.1D-32, -1.2D-32, -4.3D-17, r^2= 3.2D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     10      0.714540  1 N  s                 42     -0.714540  2 N  s          
     12     -0.108534  1 N  s                 44      0.108534  2 N  s          
-    13     -0.062216  1 N  s                 45      0.062216  2 N  s          
+    13     -0.062230  1 N  s                 45      0.062230  2 N  s          
     19      0.055395  1 N  pz                51      0.055395  2 N  pz         
- 
+
  Vector    3  Occ=2.000000D+00  E=-1.046484D+00  Symmetry=ag
-              MO Center= -1.4D-32,  7.7D-32, -5.9D-17, r^2= 4.3D-01
+              MO Center= -7.9D-12,  8.5D-12,  2.2D-11, r^2= 4.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      0.328528  1 N  s                 43      0.328528  2 N  s          
+    11      0.328526  1 N  s                 43      0.328526  2 N  s          
     16     -0.230505  1 N  pz                48      0.230505  2 N  pz         
-    12      0.223857  1 N  s                 44      0.223857  2 N  s          
-    22      0.059121  1 N  pz                54     -0.059121  2 N  pz         
- 
- Vector    4  Occ=2.000000D+00  E=-4.991392D-01  Symmetry=b1u
-              MO Center= -2.3D-33,  5.2D-34, -1.7D-16, r^2= 1.3D+00
+    12      0.223872  1 N  s                 44      0.223872  2 N  s          
+    22      0.059179  1 N  pz                54     -0.059179  2 N  pz         
+
+ Vector    4  Occ=2.000000D+00  E=-4.991399D-01  Symmetry=b1u
+              MO Center= -6.9D-23,  7.1D-23, -1.8D-11, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.617028  1 N  s                 44     -0.617028  2 N  s          
-    11      0.325435  1 N  s                 43     -0.325435  2 N  s          
-    13      0.225430  1 N  s                 45     -0.225430  2 N  s          
-    16      0.202892  1 N  pz                48      0.202892  2 N  pz         
-     1     -0.116419  1 N  s                 33      0.116419  2 N  s          
- 
- Vector    5  Occ=2.000000D+00  E=-4.275008D-01  Symmetry=b3u
-              MO Center= -2.9D-21,  3.2D-33,  5.1D-17, r^2= 8.8D-01
+    12      0.617020  1 N  s                 44     -0.617020  2 N  s          
+    11      0.325436  1 N  s                 43     -0.325436  2 N  s          
+    13      0.225121  1 N  s                 45     -0.225121  2 N  s          
+    16      0.202891  1 N  pz                48      0.202891  2 N  pz         
+     1     -0.117380  1 N  s                 33      0.117380  2 N  s          
+
+ Vector    5  Occ=2.000000D+00  E=-4.275014D-01  Symmetry=b3u
+              MO Center=  7.7D-12, -1.8D-23, -1.8D-17, r^2= 8.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     14      0.451544  1 N  px                46      0.451544  2 N  px         
-    17      0.225727  1 N  px                49      0.225727  2 N  px         
+    17      0.225725  1 N  px                49      0.225725  2 N  px         
     26      0.035351  1 N  d  1              58     -0.035351  2 N  d  1       
- 
- Vector    6  Occ=2.000000D+00  E=-4.275008D-01  Symmetry=b2u
-              MO Center= -1.0D-33,  1.6D-20, -3.3D-17, r^2= 8.8D-01
+
+ Vector    6  Occ=2.000000D+00  E=-4.275014D-01  Symmetry=b2u
+              MO Center=  1.9D-23, -8.3D-12,  2.0D-17, r^2= 8.8D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     15      0.451544  1 N  py                47      0.451544  2 N  py         
-    18      0.225727  1 N  py                50      0.225727  2 N  py         
+    18      0.225725  1 N  py                50      0.225725  2 N  py         
     24     -0.035351  1 N  d -1              56      0.035351  2 N  d -1       
- 
- Vector    7  Occ=2.000000D+00  E=-3.776709D-01  Symmetry=ag
-              MO Center=  1.9D-16, -9.2D-16,  9.6D-16, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.453408  1 N  pz                48     -0.453408  2 N  pz         
-    12      0.251964  1 N  s                 44      0.251964  2 N  s          
-    19      0.178632  1 N  pz                51     -0.178632  2 N  pz         
-    11      0.105577  1 N  s                 43      0.105577  2 N  s          
-    13      0.072382  1 N  s                 45      0.072382  2 N  s          
- 
- Vector    8  Occ=0.000000D+00  E=-7.002744D-02  Symmetry=b2g
-              MO Center=  1.3D-31,  2.1D-33, -9.2D-17, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.504123  1 N  px                46     -0.504123  2 N  px         
-    17      0.464719  1 N  px                49     -0.464719  2 N  px         
-    20      0.107278  1 N  px                52     -0.107278  2 N  px         
-     8     -0.048693  1 N  d  1              40     -0.048693  2 N  d  1       
- 
- Vector    9  Occ=0.000000D+00  E=-7.002744D-02  Symmetry=b3g
-              MO Center= -6.2D-32,  4.8D-30,  3.4D-17, r^2= 1.4D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15      0.504123  1 N  py                47     -0.504123  2 N  py         
-    18      0.464719  1 N  py                50     -0.464719  2 N  py         
-    21      0.107278  1 N  py                53     -0.107278  2 N  py         
-     6      0.048693  1 N  d -1              38      0.048693  2 N  d -1       
- 
- Vector   10  Occ=0.000000D+00  E= 2.345374D-02  Symmetry=b1u
-              MO Center=  3.7D-29, -3.7D-29,  3.5D-13, r^2= 4.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1     74.319387  1 N  s                 33    -74.319387  2 N  s          
-    13     15.520113  1 N  s                 45    -15.520113  2 N  s          
-     4    -10.532145  1 N  pz                36    -10.532145  2 N  pz         
-    22     -5.186568  1 N  pz                54     -5.186568  2 N  pz         
-     7      0.453077  1 N  d  0              39     -0.453077  2 N  d  0       
- 
- Vector   11  Occ=0.000000D+00  E= 5.114999D-02  Symmetry=ag
-              MO Center= -1.1D-31,  6.8D-31, -2.5D-14, r^2= 1.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.539387  1 N  s                 33      0.539387  2 N  s          
-    12     -0.244700  1 N  s                 44     -0.244700  2 N  s          
-    22     -0.164329  1 N  pz                54      0.164329  2 N  pz         
-     4     -0.162936  1 N  pz                36      0.162936  2 N  pz         
-    11     -0.096351  1 N  s                 43     -0.096351  2 N  s          
- 
- Vector   12  Occ=0.000000D+00  E= 7.896984D-02  Symmetry=b2u
-              MO Center= -4.5D-32,  1.7D-16, -3.6D-17, r^2= 1.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.429442  1 N  py                35      0.429442  2 N  py         
-    21      0.110669  1 N  py                53      0.110669  2 N  py         
-    15     -0.098870  1 N  py                47     -0.098870  2 N  py         
-    18     -0.040077  1 N  py                50     -0.040077  2 N  py         
- 
- Vector   13  Occ=0.000000D+00  E= 7.896984D-02  Symmetry=b3u
-              MO Center= -3.4D-17,  6.5D-32, -3.4D-17, r^2= 1.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.429442  1 N  px                34      0.429442  2 N  px         
-    20      0.110669  1 N  px                52      0.110669  2 N  px         
-    14     -0.098870  1 N  px                46     -0.098870  2 N  px         
-    17     -0.040077  1 N  px                49     -0.040077  2 N  px         
- 
- Vector   14  Occ=0.000000D+00  E= 8.581895D-02  Symmetry=ag
-              MO Center=  2.9D-31, -1.6D-30, -2.2D-14, r^2= 3.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      2.961110  1 N  pz                36     -2.961110  2 N  pz         
-    22     -0.559120  1 N  pz                54      0.559120  2 N  pz         
-     1      0.364657  1 N  s                 33      0.364657  2 N  s          
-    12     -0.203751  1 N  s                 44     -0.203751  2 N  s          
-    13      0.156936  1 N  s                 45      0.156936  2 N  s          
- 
- Vector   15  Occ=0.000000D+00  E= 9.466618D-02  Symmetry=b1u
-              MO Center= -1.4D-28,  3.5D-29,  4.6D-14, r^2= 1.3D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1     25.816694  1 N  s                 33    -25.816694  2 N  s          
-     4     -3.435451  1 N  pz                36     -3.435451  2 N  pz         
-    13      0.892116  1 N  s                 45     -0.892116  2 N  s          
-    12     -0.660019  1 N  s                 44      0.660019  2 N  s          
-    19      0.262270  1 N  pz                51      0.262270  2 N  pz         
- 
- Vector   16  Occ=0.000000D+00  E= 1.245838D-01  Symmetry=b3g
-              MO Center=  4.4D-33,  1.0D-28, -3.9D-15, r^2= 2.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     3      4.178141  1 N  py                35     -4.178141  2 N  py         
-    21     -1.985818  1 N  py                53      1.985818  2 N  py         
-     6      0.480415  1 N  d -1              38      0.480415  2 N  d -1       
-    15     -0.072595  1 N  py                18     -0.072259  1 N  py         
-    47      0.072595  2 N  py                50      0.072259  2 N  py         
- 
- Vector   17  Occ=0.000000D+00  E= 1.245838D-01  Symmetry=b2g
-              MO Center= -2.4D-28,  5.9D-33,  2.5D-15, r^2= 2.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     2      4.178141  1 N  px                34     -4.178141  2 N  px         
-    20     -1.985818  1 N  px                52      1.985818  2 N  px         
-     8     -0.480415  1 N  d  1              40     -0.480415  2 N  d  1       
-    14     -0.072595  1 N  px                17     -0.072259  1 N  px         
-    46      0.072595  2 N  px                49      0.072259  2 N  px         
- 
- Vector   18  Occ=0.000000D+00  E= 1.617293D-01  Symmetry=ag
-              MO Center=  9.0D-16, -5.0D-15,  1.4D-13, r^2= 1.8D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      3.094803  1 N  pz                54     -3.094803  2 N  pz         
-    13      1.922203  1 N  s                 45      1.922203  2 N  s          
-     1     -1.234334  1 N  s                 33     -1.234334  2 N  s          
-     7     -0.738356  1 N  d  0              39     -0.738356  2 N  d  0       
-     4     -0.159928  1 N  pz                36      0.159928  2 N  pz         
- 
- Vector   19  Occ=0.000000D+00  E= 1.718865D-01  Symmetry=b3u
-              MO Center= -9.3D-16,  7.0D-32, -5.5D-16, r^2= 1.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      0.849713  1 N  px                52      0.849713  2 N  px         
-     2     -0.618444  1 N  px                34     -0.618444  2 N  px         
-     8     -0.182362  1 N  d  1              40      0.182362  2 N  d  1       
-    14     -0.152902  1 N  px                46     -0.152902  2 N  px         
-    17     -0.126151  1 N  px                49     -0.126151  2 N  px         
- 
- Vector   20  Occ=0.000000D+00  E= 1.718865D-01  Symmetry=b2u
-              MO Center= -1.3D-32,  5.1D-15,  2.2D-15, r^2= 1.7D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      0.849713  1 N  py                53      0.849713  2 N  py         
-     3     -0.618444  1 N  py                35     -0.618444  2 N  py         
-     6      0.182362  1 N  d -1              38     -0.182362  2 N  d -1       
-    15     -0.152902  1 N  py                47     -0.152902  2 N  py         
-    18     -0.126151  1 N  py                50     -0.126151  2 N  py         
- 
- Vector   21  Occ=0.000000D+00  E= 1.799561D-01  Symmetry=ag
-              MO Center=  6.4D-16, -5.9D-15,  2.9D-13, r^2= 1.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     4      1.670313  1 N  pz                36     -1.670313  2 N  pz         
-    22     -1.107753  1 N  pz                54      1.107753  2 N  pz         
-    13      0.596073  1 N  s                 45      0.596073  2 N  s          
-    12     -0.379379  1 N  s                 44     -0.379379  2 N  s          
-     1     -0.212476  1 N  s                 33     -0.212476  2 N  s          
- 
- Vector   22  Occ=0.000000D+00  E= 1.902467D-01  Symmetry=ag
-              MO Center= -2.6D-16, -9.5D-16,  9.1D-15, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.503915  1 N  d  2              41      0.503915  2 N  d  2       
-    27      0.031908  1 N  d  2              59      0.031908  2 N  d  2       
- 
- Vector   23  Occ=0.000000D+00  E= 1.902477D-01  Symmetry=b1g
-              MO Center=  2.0D-16, -5.6D-16,  1.7D-15, r^2= 6.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.503914  1 N  d -2              37      0.503914  2 N  d -2       
-    23      0.031908  1 N  d -2              55      0.031908  2 N  d -2       
- 
- Vector   24  Occ=0.000000D+00  E= 1.997599D-01  Symmetry=b2g
-              MO Center=  4.8D-27,  4.2D-29, -4.1D-15, r^2= 1.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      7.896942  1 N  px                52     -7.896942  2 N  px         
-     2     -3.580752  1 N  px                34      3.580752  2 N  px         
-     8      1.430263  1 N  d  1              40      1.430263  2 N  d  1       
-    17     -0.229313  1 N  px                49      0.229313  2 N  px         
-    31     -0.201352  1 N  d  1              63     -0.201352  2 N  d  1       
- 
- Vector   25  Occ=0.000000D+00  E= 1.997599D-01  Symmetry=b3g
-              MO Center= -3.5D-29, -9.9D-27,  6.3D-15, r^2= 1.9D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      7.896942  1 N  py                53     -7.896942  2 N  py         
-     3     -3.580752  1 N  py                35      3.580752  2 N  py         
-     6     -1.430263  1 N  d -1              38     -1.430263  2 N  d -1       
-    18     -0.229313  1 N  py                50      0.229313  2 N  py         
-    29      0.201352  1 N  d -1              61      0.201352  2 N  d -1       
- 
- Vector   26  Occ=0.000000D+00  E= 2.384358D-01  Symmetry=b1u
-              MO Center= -2.8D-28,  1.1D-27, -1.1D-12, r^2= 2.0D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1     61.765728  1 N  s                 33    -61.765728  2 N  s          
-    13     23.854666  1 N  s                 45    -23.854666  2 N  s          
-    22     -8.190113  1 N  pz                54     -8.190113  2 N  pz         
-     4     -7.589879  1 N  pz                36     -7.589879  2 N  pz         
-    12      1.816979  1 N  s                 44     -1.816979  2 N  s          
- 
- Vector   27  Occ=0.000000D+00  E= 2.993313D-01  Symmetry=b1u
-              MO Center=  4.7D-29, -5.8D-29, -2.3D-13, r^2= 9.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     1     16.559873  1 N  s                 33    -16.559873  2 N  s          
-    13     -5.965768  1 N  s                 45      5.965768  2 N  s          
-     4     -2.245192  1 N  pz                36     -2.245192  2 N  pz         
-    12     -2.115092  1 N  s                 44      2.115092  2 N  s          
-    19      1.773112  1 N  pz                51      1.773112  2 N  pz         
- 
- Vector   28  Occ=0.000000D+00  E= 3.003052D-01  Symmetry=b1u
-              MO Center= -6.0D-16,  2.4D-17, -9.0D-15, r^2= 8.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     9      1.870642  1 N  d  2              41     -1.870642  2 N  d  2       
-    32     -0.073574  1 N  d  2              64      0.073574  2 N  d  2       
- 
- Vector   29  Occ=0.000000D+00  E= 3.003105D-01  Symmetry=au
-              MO Center= -1.1D-16, -9.2D-18, -1.5D-15, r^2= 8.6D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     5      1.870634  1 N  d -2              37     -1.870634  2 N  d -2       
-    28     -0.073565  1 N  d -2              60      0.073565  2 N  d -2       
- 
- Vector   30  Occ=0.000000D+00  E= 3.040087D-01  Symmetry=b2u
-              MO Center= -2.1D-16,  6.5D-15, -1.1D-16, r^2= 8.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.339379  1 N  d -1              38     -1.339379  2 N  d -1       
-    21      0.197290  1 N  py                53      0.197290  2 N  py         
-    18      0.188598  1 N  py                50      0.188598  2 N  py         
-     3     -0.089318  1 N  py                35     -0.089318  2 N  py         
-    15      0.070589  1 N  py                47      0.070589  2 N  py         
- 
- Vector   31  Occ=0.000000D+00  E= 3.040087D-01  Symmetry=b3u
-              MO Center= -3.4D-16,  6.7D-16, -2.4D-16, r^2= 8.1D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-     8      1.339379  1 N  d  1              40     -1.339379  2 N  d  1       
-    20     -0.197290  1 N  px                52     -0.197290  2 N  px         
-    17     -0.188598  1 N  px                49     -0.188598  2 N  px         
-     2      0.089318  1 N  px                34      0.089318  2 N  px         
-    14     -0.070589  1 N  px                46     -0.070589  2 N  px         
- 
- Vector   32  Occ=0.000000D+00  E= 4.011942D-01  Symmetry=b1u
-              MO Center=  1.5D-12, -5.3D-13,  4.2D-10, r^2= 1.6D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13     76.576076  1 N  s                 45    -76.576076  2 N  s          
-     1     68.696372  1 N  s                 33    -68.696372  2 N  s          
-    22    -21.833835  1 N  pz                54    -21.833835  2 N  pz         
-     4     -8.165442  1 N  pz                36     -8.165442  2 N  pz         
-     7      2.167892  1 N  d  0              39     -2.167892  2 N  d  0       
- 
- Vector   33  Occ=0.000000D+00  E= 4.024226D-01  Symmetry=ag
-              MO Center=  1.3D-15, -8.6D-16, -4.1D-10, r^2= 1.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      6.087313  1 N  pz                54     -6.087313  2 N  pz         
-     7     -2.211295  1 N  d  0              39     -2.211295  2 N  d  0       
-    12      1.821111  1 N  s                 44      1.821111  2 N  s          
-    13      0.925719  1 N  s                 45      0.925719  2 N  s          
-     1     -0.860495  1 N  s                 33     -0.860495  2 N  s          
- 
- Vector   34  Occ=0.000000D+00  E= 4.098349D-01  Symmetry=b2g
-              MO Center= -1.6D-12, -5.8D-17, -1.6D-14, r^2= 1.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20     11.667025  1 N  px                52    -11.667025  2 N  px         
-     8      3.341062  1 N  d  1              40      3.341062  2 N  d  1       
-     2     -1.974002  1 N  px                34      1.974002  2 N  px         
-    17      0.396193  1 N  px                49     -0.396193  2 N  px         
-    14      0.240285  1 N  px                46     -0.240285  2 N  px         
- 
- Vector   35  Occ=0.000000D+00  E= 4.098349D-01  Symmetry=b3g
-              MO Center=  7.3D-17,  5.5D-13, -1.8D-14, r^2= 1.1D+01
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21     11.667025  1 N  py                53    -11.667025  2 N  py         
-     6     -3.341062  1 N  d -1              38     -3.341062  2 N  d -1       
-     3     -1.974002  1 N  py                35      1.974002  2 N  py         
-    18      0.396193  1 N  py                50     -0.396193  2 N  py         
-    15      0.240285  1 N  py                47     -0.240285  2 N  py         
- 
- Vector   36  Occ=0.000000D+00  E= 5.687637D-01  Symmetry=ag
-              MO Center= -6.3D-17, -2.3D-15, -1.6D-14, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    32      0.689424  1 N  d  2              64      0.689424  2 N  d  2       
-     9     -0.435399  1 N  d  2              41     -0.435399  2 N  d  2       
-    27      0.034852  1 N  d  2              59      0.034852  2 N  d  2       
- 
- Vector   37  Occ=0.000000D+00  E= 5.687646D-01  Symmetry=b1g
-              MO Center=  2.6D-16, -2.8D-15, -2.1D-14, r^2= 3.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    28      0.689423  1 N  d -2              60      0.689423  2 N  d -2       
-     5     -0.435400  1 N  d -2              37     -0.435400  2 N  d -2       
-    23      0.034853  1 N  d -2              55      0.034853  2 N  d -2       
- 
- Vector   38  Occ=0.000000D+00  E= 5.851153D-01  Symmetry=ag
-              MO Center=  1.1D-15, -4.9D-15, -1.6D-11, r^2= 5.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    30      0.965634  1 N  d  0              62      0.965634  2 N  d  0       
-     4      0.947172  1 N  pz                36     -0.947172  2 N  pz         
-    13      0.881226  1 N  s                 45      0.881226  2 N  s          
-    12     -0.838952  1 N  s                 44     -0.838952  2 N  s          
-     7     -0.541770  1 N  d  0              39     -0.541770  2 N  d  0       
- 
- Vector   39  Occ=0.000000D+00  E= 6.039927D-01  Symmetry=b1u
-              MO Center= -1.2D-26, -9.2D-27,  1.3D-11, r^2= 4.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13     43.372069  1 N  s                 45    -43.372069  2 N  s          
-     1     34.694061  1 N  s                 33    -34.694061  2 N  s          
-    22    -12.012140  1 N  pz                54    -12.012140  2 N  pz         
-     4     -4.167940  1 N  pz                36     -4.167940  2 N  pz         
-     7      1.906740  1 N  d  0              39     -1.906740  2 N  d  0       
- 
- Vector   40  Occ=0.000000D+00  E= 6.771510D-01  Symmetry=b3u
-              MO Center= -9.7D-16,  1.1D-15,  1.3D-15, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    31     -0.754413  1 N  d  1              63      0.754413  2 N  d  1       
-    17      0.720437  1 N  px                49      0.720437  2 N  px         
-    20     -0.554035  1 N  px                52     -0.554035  2 N  px         
-     8      0.478684  1 N  d  1              40     -0.478684  2 N  d  1       
-    14     -0.245679  1 N  px                46     -0.245679  2 N  px         
- 
- Vector   41  Occ=0.000000D+00  E= 6.771510D-01  Symmetry=b2u
-              MO Center= -1.5D-16,  3.2D-15,  6.3D-15, r^2= 4.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.754413  1 N  d -1              61     -0.754413  2 N  d -1       
-    18      0.720437  1 N  py                50      0.720437  2 N  py         
-    21     -0.554035  1 N  py                53     -0.554035  2 N  py         
-     6     -0.478684  1 N  d -1              38      0.478684  2 N  d -1       
-    15     -0.245679  1 N  py                47     -0.245679  2 N  py         
- 
- Vector   42  Occ=0.000000D+00  E= 8.099901D-01  Symmetry=b1u
-              MO Center=  3.5D-16, -8.8D-16,  1.6D-14, r^2= 3.8D+00
+
+ Vector    7  Occ=2.000000D+00  E=-3.776707D-01  Symmetry=ag
+              MO Center=  1.4D-12, -1.2D-12,  9.3D-12, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.341119  1 N  d  2              64     -1.341119  2 N  d  2       
-     9     -1.099123  1 N  d  2              41      1.099123  2 N  d  2       
- 
- Vector   43  Occ=0.000000D+00  E= 8.099923D-01  Symmetry=au
-              MO Center= -5.3D-17, -6.7D-16,  2.0D-14, r^2= 3.8D+00
+    16      0.453407  1 N  pz                48     -0.453407  2 N  pz         
+    12      0.251973  1 N  s                 44      0.251973  2 N  s          
+    19      0.178634  1 N  pz                51     -0.178634  2 N  pz         
+    11      0.105576  1 N  s                 43      0.105576  2 N  s          
+    13      0.072397  1 N  s                 45      0.072397  2 N  s          
+
+ Vector    8  Occ=0.000000D+00  E=-7.002688D-02  Symmetry=b2g
+              MO Center=  2.6D-23,  3.6D-24,  4.4D-17, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.504130  1 N  px                46     -0.504130  2 N  px         
+    17      0.464724  1 N  px                49     -0.464724  2 N  px         
+    20      0.108213  1 N  px                52     -0.108213  2 N  px         
+     8     -0.048545  1 N  d  1              40     -0.048545  2 N  d  1       
+
+ Vector    9  Occ=0.000000D+00  E=-7.002688D-02  Symmetry=b3g
+              MO Center= -2.9D-24, -2.5D-23,  7.6D-17, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.504130  1 N  py                47     -0.504130  2 N  py         
+    18      0.464724  1 N  py                50     -0.464724  2 N  py         
+    21      0.108213  1 N  py                53     -0.108213  2 N  py         
+     6      0.048545  1 N  d -1              38      0.048545  2 N  d -1       
+
+ Vector   10  Occ=0.000000D+00  E= 1.961631D-02  Symmetry=b1u
+              MO Center=  1.3D-12, -1.4D-12, -8.9D-12, r^2= 4.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1     75.454561  1 N  s                 33    -75.454561  2 N  s          
+    13     15.799977  1 N  s                 45    -15.799977  2 N  s          
+     4    -10.676700  1 N  pz                36    -10.676700  2 N  pz         
+    22     -5.281652  1 N  pz                54     -5.281652  2 N  pz         
+     7      0.462802  1 N  d  0              39     -0.462802  2 N  d  0       
+
+ Vector   11  Occ=0.000000D+00  E= 5.156597D-02  Symmetry=ag
+              MO Center= -4.9D-26, -3.9D-24,  9.8D-13, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.526579  1 N  s                 33      0.526579  2 N  s          
+    12     -0.241503  1 N  s                 44     -0.241503  2 N  s          
+     4     -0.219125  1 N  pz                36      0.219125  2 N  pz         
+    22     -0.141120  1 N  pz                54      0.141120  2 N  pz         
+    11     -0.097210  1 N  s                 43     -0.097210  2 N  s          
+
+ Vector   12  Occ=0.000000D+00  E= 7.912756D-02  Symmetry=b3u
+              MO Center= -1.3D-12, -6.6D-23, -5.1D-17, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.431087  1 N  px                34      0.431087  2 N  px         
+    20      0.108199  1 N  px                52      0.108199  2 N  px         
+    14     -0.098685  1 N  px                46     -0.098685  2 N  px         
+    17     -0.039731  1 N  px                49     -0.039731  2 N  px         
+
+ Vector   13  Occ=0.000000D+00  E= 7.912756D-02  Symmetry=b2u
+              MO Center=  5.9D-23,  1.1D-12, -1.3D-17, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.431087  1 N  py                35      0.431087  2 N  py         
+    21      0.108199  1 N  py                53      0.108199  2 N  py         
+    15     -0.098685  1 N  py                47     -0.098685  2 N  py         
+    18     -0.039731  1 N  py                50     -0.039731  2 N  py         
+
+ Vector   14  Occ=0.000000D+00  E= 8.797426D-02  Symmetry=ag
+              MO Center=  9.1D-27, -2.2D-25,  5.8D-12, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.948126  1 N  pz                36     -2.948126  2 N  pz         
+    22     -0.522544  1 N  pz                54      0.522544  2 N  pz         
+     1      0.360156  1 N  s                 33      0.360156  2 N  s          
+    12     -0.207790  1 N  s                 44     -0.207790  2 N  s          
+    13      0.178606  1 N  s                 45      0.178606  2 N  s          
+
+ Vector   15  Occ=0.000000D+00  E= 9.487478D-02  Symmetry=b1u
+              MO Center= -9.4D-24,  8.9D-24,  1.2D-12, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1     23.618813  1 N  s                 33    -23.618813  2 N  s          
+     4     -3.141066  1 N  pz                36     -3.141066  2 N  pz         
+    12     -0.686147  1 N  s                 44      0.686147  2 N  s          
+    19      0.282523  1 N  pz                51      0.282523  2 N  pz         
+    11     -0.092982  1 N  s                 43      0.092982  2 N  s          
+
+ Vector   16  Occ=0.000000D+00  E= 1.240739D-01  Symmetry=b3g
+              MO Center=  4.6D-24,  1.0D-12,  1.6D-15, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      4.312424  1 N  py                35     -4.312424  2 N  py         
+    21     -2.372717  1 N  py                53      2.372717  2 N  py         
+     6      0.565724  1 N  d -1              38      0.565724  2 N  d -1       
+    15     -0.068545  1 N  py                47      0.068545  2 N  py         
+    18     -0.065601  1 N  py                50      0.065601  2 N  py         
+
+ Vector   17  Occ=0.000000D+00  E= 1.240739D-01  Symmetry=b2g
+              MO Center= -9.2D-13, -4.2D-24, -3.3D-15, r^2= 3.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      4.312424  1 N  px                34     -4.312424  2 N  px         
+    20     -2.372717  1 N  px                52      2.372717  2 N  px         
+     8     -0.565724  1 N  d  1              40     -0.565724  2 N  d  1       
+    14     -0.068545  1 N  px                46      0.068545  2 N  px         
+    17     -0.065601  1 N  px                49      0.065601  2 N  px         
+
+ Vector   18  Occ=0.000000D+00  E= 1.620963D-01  Symmetry=ag
+              MO Center= -9.2D-26, -5.9D-25,  1.3D-12, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      3.129177  1 N  pz                54     -3.129177  2 N  pz         
+    13      1.919387  1 N  s                 45      1.919387  2 N  s          
+     1     -1.243439  1 N  s                 33     -1.243439  2 N  s          
+     7     -0.746262  1 N  d  0              39     -0.746262  2 N  d  0       
+     4     -0.208177  1 N  pz                36      0.208177  2 N  pz         
+
+ Vector   19  Occ=0.000000D+00  E= 1.711047D-01  Symmetry=b2u
+              MO Center=  4.9D-23,  2.1D-12,  1.0D-16, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.851120  1 N  py                53      0.851120  2 N  py         
+     3     -0.617923  1 N  py                35     -0.617923  2 N  py         
+     6      0.187027  1 N  d -1              38     -0.187027  2 N  d -1       
+    15     -0.152654  1 N  py                47     -0.152654  2 N  py         
+    18     -0.126356  1 N  py                50     -0.126356  2 N  py         
+
+ Vector   20  Occ=0.000000D+00  E= 1.711047D-01  Symmetry=b3u
+              MO Center= -1.9D-12, -4.5D-23, -2.1D-16, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.851120  1 N  px                52      0.851120  2 N  px         
+     2     -0.617923  1 N  px                34     -0.617923  2 N  px         
+     8     -0.187027  1 N  d  1              40      0.187027  2 N  d  1       
+    14     -0.152654  1 N  px                46     -0.152654  2 N  px         
+    17     -0.126356  1 N  px                49     -0.126356  2 N  px         
+
+ Vector   21  Occ=0.000000D+00  E= 1.800789D-01  Symmetry=ag
+              MO Center= -2.5D-26,  4.1D-26,  9.0D-16, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      1.682004  1 N  pz                36     -1.682004  2 N  pz         
+    22     -1.099053  1 N  pz                54      1.099053  2 N  pz         
+    13      0.606027  1 N  s                 45      0.606027  2 N  s          
+    12     -0.381421  1 N  s                 44     -0.381421  2 N  s          
+     1     -0.216769  1 N  s                 33     -0.216769  2 N  s          
+
+ Vector   22  Occ=0.000000D+00  E= 1.902583D-01  Symmetry=b1g
+              MO Center=  2.5D-11, -2.1D-11,  3.6D-10, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.503902  1 N  d -2              37      0.503902  2 N  d -2       
+    23      0.031907  1 N  d -2              55      0.031907  2 N  d -2       
+
+ Vector   23  Occ=0.000000D+00  E= 1.902592D-01  Symmetry=ag
+              MO Center=  5.4D-12, -2.8D-12,  3.4D-10, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.503901  1 N  d  2              41      0.503901  2 N  d  2       
+    27      0.031907  1 N  d  2              59      0.031907  2 N  d  2       
+
+ Vector   24  Occ=0.000000D+00  E= 1.972747D-01  Symmetry=b3g
+              MO Center=  1.2D-19,  3.2D-13, -4.0D-15, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      7.929322  1 N  py                53     -7.929322  2 N  py         
+     3     -3.461970  1 N  py                35      3.461970  2 N  py         
+     6     -1.443323  1 N  d -1              38     -1.443323  2 N  d -1       
+    18     -0.230490  1 N  py                50      0.230490  2 N  py         
+    29      0.203585  1 N  d -1              61      0.203585  2 N  d -1       
+
+ Vector   25  Occ=0.000000D+00  E= 1.972747D-01  Symmetry=b2g
+              MO Center= -2.7D-13, -2.6D-19,  1.3D-15, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      7.929322  1 N  px                52     -7.929322  2 N  px         
+     2     -3.461970  1 N  px                34      3.461970  2 N  px         
+     8      1.443323  1 N  d  1              40      1.443323  2 N  d  1       
+    17     -0.230490  1 N  px                49      0.230490  2 N  px         
+    31     -0.203585  1 N  d  1              63     -0.203585  2 N  d  1       
+
+ Vector   26  Occ=0.000000D+00  E= 2.418529D-01  Symmetry=b1u
+              MO Center=  3.1D-11, -8.9D-11,  2.7D-10, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1     60.529449  1 N  s                 33    -60.529449  2 N  s          
+    13     23.100418  1 N  s                 45    -23.100418  2 N  s          
+    22     -7.959496  1 N  pz                54     -7.959496  2 N  pz         
+     4     -7.428766  1 N  pz                36     -7.428766  2 N  pz         
+    12      1.840656  1 N  s                 44     -1.840656  2 N  s          
+
+ Vector   27  Occ=0.000000D+00  E= 2.991483D-01  Symmetry=b1u
+              MO Center=  1.8D-21, -3.2D-21,  3.2D-14, r^2= 9.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1     16.383498  1 N  s                 33    -16.383498  2 N  s          
+    13     -6.429294  1 N  s                 45      6.429294  2 N  s          
+     4     -2.220616  1 N  pz                36     -2.220616  2 N  pz         
+    12     -2.120148  1 N  s                 44      2.120148  2 N  s          
+    19      1.781487  1 N  pz                51      1.781487  2 N  pz         
+
+ Vector   28  Occ=0.000000D+00  E= 3.003619D-01  Symmetry=au
+              MO Center= -2.5D-12, -1.8D-12, -3.5D-10, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.870564  1 N  d -2              37     -1.870564  2 N  d -2       
+    28     -0.073478  1 N  d -2              60      0.073478  2 N  d -2       
+
+ Vector   29  Occ=0.000000D+00  E= 3.003672D-01  Symmetry=b1u
+              MO Center= -1.0D-12, -4.0D-12, -3.2D-10, r^2= 8.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.870557  1 N  d  2              41     -1.870557  2 N  d  2       
+    32     -0.073469  1 N  d  2              64      0.073469  2 N  d  2       
+
+ Vector   30  Occ=0.000000D+00  E= 3.039314D-01  Symmetry=b3u
+              MO Center= -5.3D-12,  2.1D-11, -3.0D-16, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.338944  1 N  d  1              40     -1.338944  2 N  d  1       
+    20     -0.194996  1 N  px                52     -0.194996  2 N  px         
+    17     -0.188603  1 N  px                49     -0.188603  2 N  px         
+     2      0.086911  1 N  px                34      0.086911  2 N  px         
+    14     -0.071093  1 N  px                46     -0.071093  2 N  px         
+
+ Vector   31  Occ=0.000000D+00  E= 3.039314D-01  Symmetry=b2u
+              MO Center= -2.5D-11,  2.5D-12, -1.3D-15, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.338944  1 N  d -1              38     -1.338944  2 N  d -1       
+    21      0.194996  1 N  py                53      0.194996  2 N  py         
+    18      0.188603  1 N  py                50      0.188603  2 N  py         
+     3     -0.086911  1 N  py                35     -0.086911  2 N  py         
+    15      0.071093  1 N  py                47      0.071093  2 N  py         
+
+ Vector   32  Occ=0.000000D+00  E= 4.004662D-01  Symmetry=b1u
+              MO Center= -2.3D-12,  1.7D-12, -3.7D-10, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     77.046678  1 N  s                 45    -77.046678  2 N  s          
+     1     69.533694  1 N  s                 33    -69.533694  2 N  s          
+    22    -21.977257  1 N  pz                54    -21.977257  2 N  pz         
+     4     -8.267320  1 N  pz                36     -8.267320  2 N  pz         
+     7      2.186440  1 N  d  0              39     -2.186440  2 N  d  0       
+
+ Vector   33  Occ=0.000000D+00  E= 4.015449D-01  Symmetry=ag
+              MO Center= -1.6D-11,  9.5D-12,  8.1D-11, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      6.078534  1 N  pz                54     -6.078534  2 N  pz         
+     7     -2.209862  1 N  d  0              39     -2.209862  2 N  d  0       
+    12      1.822101  1 N  s                 44      1.822101  2 N  s          
+    13      0.920118  1 N  s                 45      0.920118  2 N  s          
+     1     -0.856562  1 N  s                 33     -0.856562  2 N  s          
+
+ Vector   34  Occ=0.000000D+00  E= 4.096335D-01  Symmetry=b2g
+              MO Center= -2.4D-11, -2.0D-12,  2.4D-16, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     11.582706  1 N  px                52    -11.582706  2 N  px         
+     8      3.324483  1 N  d  1              40      3.324483  2 N  d  1       
+     2     -1.903528  1 N  px                34      1.903528  2 N  px         
+    17      0.396887  1 N  px                49     -0.396887  2 N  px         
+    14      0.240961  1 N  px                46     -0.240961  2 N  px         
+
+ Vector   35  Occ=0.000000D+00  E= 4.096335D-01  Symmetry=b3g
+              MO Center=  6.6D-12,  8.6D-11, -1.6D-14, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21     11.582706  1 N  py                53    -11.582706  2 N  py         
+     6     -3.324483  1 N  d -1              38     -3.324483  2 N  d -1       
+     3     -1.903528  1 N  py                35      1.903528  2 N  py         
+    18      0.396887  1 N  py                50     -0.396887  2 N  py         
+    15      0.240961  1 N  py                47     -0.240961  2 N  py         
+
+ Vector   36  Occ=0.000000D+00  E= 5.687729D-01  Symmetry=b1g
+              MO Center= -3.1D-12,  1.5D-12,  2.8D-11, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.689421  1 N  d -2              60      0.689421  2 N  d -2       
+     5     -0.435412  1 N  d -2              37     -0.435412  2 N  d -2       
+    23      0.034854  1 N  d -2              55      0.034854  2 N  d -2       
+
+ Vector   37  Occ=0.000000D+00  E= 5.687735D-01  Symmetry=ag
+              MO Center= -8.4D-12,  6.9D-12,  3.0D-11, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    32      0.689421  1 N  d  2              64      0.689421  2 N  d  2       
+     9     -0.435413  1 N  d  2              41     -0.435413  2 N  d  2       
+    27      0.034854  1 N  d  2              59      0.034854  2 N  d  2       
+
+ Vector   38  Occ=0.000000D+00  E= 5.851312D-01  Symmetry=ag
+              MO Center= -1.6D-11,  1.7D-11,  1.1D-10, r^2= 5.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.965658  1 N  d  0              62      0.965658  2 N  d  0       
+     4      0.948377  1 N  pz                36     -0.948377  2 N  pz         
+    13      0.881599  1 N  s                 45      0.881599  2 N  s          
+    12     -0.838883  1 N  s                 44     -0.838883  2 N  s          
+     7     -0.542064  1 N  d  0              39     -0.542064  2 N  d  0       
+
+ Vector   39  Occ=0.000000D+00  E= 6.036276D-01  Symmetry=b1u
+              MO Center= -1.3D-15,  2.8D-15, -8.5D-11, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     43.293654  1 N  s                 45    -43.293654  2 N  s          
+     1     34.573236  1 N  s                 33    -34.573236  2 N  s          
+    22    -11.986084  1 N  pz                54    -11.986084  2 N  pz         
+     4     -4.152826  1 N  pz                36     -4.152826  2 N  pz         
+     7      1.904179  1 N  d  0              39     -1.904179  2 N  d  0       
+
+ Vector   40  Occ=0.000000D+00  E= 6.769425D-01  Symmetry=b3u
+              MO Center=  2.3D-11,  1.2D-12, -4.2D-16, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31     -0.754346  1 N  d  1              63      0.754346  2 N  d  1       
+    17      0.720521  1 N  px                49      0.720521  2 N  px         
+    20     -0.553261  1 N  px                52     -0.553261  2 N  px         
+     8      0.477904  1 N  d  1              40     -0.477904  2 N  d  1       
+    14     -0.245858  1 N  px                46     -0.245858  2 N  px         
+
+ Vector   41  Occ=0.000000D+00  E= 6.769425D-01  Symmetry=b2u
+              MO Center=  1.9D-12, -1.5D-11,  8.5D-17, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.754346  1 N  d -1              61     -0.754346  2 N  d -1       
+    18      0.720521  1 N  py                50      0.720521  2 N  py         
+    21     -0.553261  1 N  py                53     -0.553261  2 N  py         
+     6     -0.477904  1 N  d -1              38      0.477904  2 N  d -1       
+    15     -0.245858  1 N  py                47     -0.245858  2 N  py         
+
+ Vector   42  Occ=0.000000D+00  E= 8.100103D-01  Symmetry=au
+              MO Center= -1.3D-11,  1.4D-11, -4.2D-11, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     28      1.341119  1 N  d -2              60     -1.341119  2 N  d -2       
-     5     -1.099135  1 N  d -2              37      1.099135  2 N  d -2       
- 
- Vector   44  Occ=0.000000D+00  E= 8.316705D-01  Symmetry=b1u
-              MO Center=  4.7D-16, -4.0D-16, -1.5D-12, r^2= 6.0D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13     45.416668  1 N  s                 45    -45.416668  2 N  s          
-    12     17.068353  1 N  s                 44    -17.068353  2 N  s          
-    22    -11.226553  1 N  pz                54    -11.226553  2 N  pz         
-    19    -11.061789  1 N  pz                51    -11.061789  2 N  pz         
-     1     10.870442  1 N  s                 33    -10.870442  2 N  s          
- 
- Vector   45  Occ=0.000000D+00  E= 9.103737D-01  Symmetry=b3u
-              MO Center= -1.5D-15,  1.6D-15, -5.9D-17, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.651904  1 N  px                46      0.651904  2 N  px         
-    17     -0.632420  1 N  px                49     -0.632420  2 N  px         
-     8      0.616458  1 N  d  1              40     -0.616458  2 N  d  1       
-    31     -0.531845  1 N  d  1              63      0.531845  2 N  d  1       
-    20      0.231024  1 N  px                52      0.231024  2 N  px         
- 
- Vector   46  Occ=0.000000D+00  E= 9.103737D-01  Symmetry=b2u
-              MO Center= -9.6D-17,  5.6D-15, -3.0D-18, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    15     -0.651904  1 N  py                47     -0.651904  2 N  py         
-    18      0.632420  1 N  py                50      0.632420  2 N  py         
-     6      0.616458  1 N  d -1              38     -0.616458  2 N  d -1       
-    29     -0.531845  1 N  d -1              61      0.531845  2 N  d -1       
-    21     -0.231024  1 N  py                53     -0.231024  2 N  py         
- 
- Vector   47  Occ=0.000000D+00  E= 1.004138D+00  Symmetry=b2g
-              MO Center=  1.9D-14,  4.5D-16, -2.2D-15, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      7.920647  1 N  px                52     -7.920647  2 N  px         
-    31     -2.859941  1 N  d  1              63     -2.859941  2 N  d  1       
-     8      2.675264  1 N  d  1              17     -2.664791  1 N  px         
-    40      2.675264  2 N  d  1              49      2.664791  2 N  px         
-     2     -1.110132  1 N  px                34      1.110132  2 N  px         
- 
- Vector   48  Occ=0.000000D+00  E= 1.004138D+00  Symmetry=b3g
-              MO Center=  1.9D-16, -2.0D-14,  9.5D-15, r^2= 5.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      7.920647  1 N  py                53     -7.920647  2 N  py         
-    29      2.859941  1 N  d -1              61      2.859941  2 N  d -1       
-     6     -2.675264  1 N  d -1              18     -2.664791  1 N  py         
-    38     -2.675264  2 N  d -1              50      2.664791  2 N  py         
-     3     -1.110132  1 N  py                35      1.110132  2 N  py         
- 
- Vector   49  Occ=0.000000D+00  E= 1.130450D+00  Symmetry=b2g
-              MO Center= -4.3D-15,  2.5D-16, -2.6D-15, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    17      4.724515  1 N  px                49     -4.724515  2 N  px         
-    20      2.329513  1 N  px                52     -2.329513  2 N  px         
-    31      2.163233  1 N  d  1              63      2.163233  2 N  d  1       
-     8      0.796393  1 N  d  1              40      0.796393  2 N  d  1       
-    14     -0.615262  1 N  px                46      0.615262  2 N  px         
- 
- Vector   50  Occ=0.000000D+00  E= 1.130450D+00  Symmetry=b3g
-              MO Center= -9.7D-17, -1.6D-15, -1.7D-15, r^2= 2.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    18      4.724515  1 N  py                50     -4.724515  2 N  py         
-    21      2.329513  1 N  py                53     -2.329513  2 N  py         
-    29     -2.163233  1 N  d -1              61     -2.163233  2 N  d -1       
-     6     -0.796393  1 N  d -1              38     -0.796393  2 N  d -1       
-    15     -0.615262  1 N  py                47      0.615262  2 N  py         
- 
- Vector   51  Occ=0.000000D+00  E= 1.163228D+00  Symmetry=b1u
-              MO Center= -3.0D-28, -1.0D-27,  6.7D-13, r^2= 4.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13     47.798771  1 N  s                 45    -47.798771  2 N  s          
-     1     28.245292  1 N  s                 33    -28.245292  2 N  s          
-    22    -12.632584  1 N  pz                54    -12.632584  2 N  pz         
-     4     -3.336471  1 N  pz                36     -3.336471  2 N  pz         
-    19     -2.516928  1 N  pz                51     -2.516928  2 N  pz         
- 
- Vector   52  Occ=0.000000D+00  E= 1.169999D+00  Symmetry=ag
-              MO Center= -4.3D-20, -8.2D-20, -6.0D-13, r^2= 3.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      3.432706  1 N  pz                54     -3.432706  2 N  pz         
-    12      2.970958  1 N  s                 44      2.970958  2 N  s          
-    19      2.113268  1 N  pz                51     -2.113268  2 N  pz         
-     7     -1.249486  1 N  d  0              39     -1.249486  2 N  d  0       
-    30     -1.128488  1 N  d  0              62     -1.128488  2 N  d  0       
- 
- Vector   53  Occ=0.000000D+00  E= 1.759643D+00  Symmetry=ag
-              MO Center= -4.5D-19,  1.2D-18,  7.3D-14, r^2= 2.9D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    22      2.107397  1 N  pz                54     -2.107397  2 N  pz         
-    11     -1.612251  1 N  s                 43     -1.612251  2 N  s          
-    30      1.338405  1 N  d  0              62      1.338405  2 N  d  0       
-    12      1.307503  1 N  s                 44      1.307503  2 N  s          
-     7     -1.058766  1 N  d  0              39     -1.058766  2 N  d  0       
- 
- Vector   54  Occ=0.000000D+00  E= 1.931840D+00  Symmetry=b3u
-              MO Center= -5.6D-17, -1.4D-18,  2.1D-16, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    26      0.734955  1 N  d  1              58     -0.734955  2 N  d  1       
-    31     -0.690316  1 N  d  1              63      0.690316  2 N  d  1       
-     8      0.373143  1 N  d  1              40     -0.373143  2 N  d  1       
-    17      0.190749  1 N  px                49      0.190749  2 N  px         
-    20     -0.155206  1 N  px                52     -0.155206  2 N  px         
- 
- Vector   55  Occ=0.000000D+00  E= 1.931840D+00  Symmetry=b2u
-              MO Center= -1.2D-19,  1.2D-16,  2.6D-16, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.734955  1 N  d -1              56     -0.734955  2 N  d -1       
-    29     -0.690316  1 N  d -1              61      0.690316  2 N  d -1       
-     6      0.373143  1 N  d -1              38     -0.373143  2 N  d -1       
-    18     -0.190749  1 N  py                50     -0.190749  2 N  py         
-    21      0.155206  1 N  py                53      0.155206  2 N  py         
- 
- Vector   56  Occ=0.000000D+00  E= 2.019502D+00  Symmetry=ag
-              MO Center= -3.0D-32, -3.4D-32, -8.1D-15, r^2= 1.6D+00
+     5     -1.099246  1 N  d -2              37      1.099246  2 N  d -2       
+
+ Vector   43  Occ=0.000000D+00  E= 8.100121D-01  Symmetry=b1u
+              MO Center= -7.8D-12,  1.0D-11, -4.3D-11, r^2= 3.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.814929  1 N  d  2              59      0.814929  2 N  d  2       
-    32     -0.547863  1 N  d  2              64     -0.547863  2 N  d  2       
-     9      0.199181  1 N  d  2              41      0.199181  2 N  d  2       
- 
- Vector   57  Occ=0.000000D+00  E= 2.019502D+00  Symmetry=b1g
-              MO Center= -4.5D-31,  2.2D-31, -1.5D-14, r^2= 1.6D+00
+    32      1.341119  1 N  d  2              64     -1.341119  2 N  d  2       
+     9     -1.099257  1 N  d  2              41      1.099257  2 N  d  2       
+
+ Vector   44  Occ=0.000000D+00  E= 8.310900D-01  Symmetry=b1u
+              MO Center= -2.4D-13,  6.0D-13, -2.8D-12, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     45.181884  1 N  s                 45    -45.181884  2 N  s          
+    12     17.071453  1 N  s                 44    -17.071453  2 N  s          
+    22    -11.158305  1 N  pz                54    -11.158305  2 N  pz         
+    19    -11.062352  1 N  pz                51    -11.062352  2 N  pz         
+     1     10.678701  1 N  s                 33    -10.678701  2 N  s          
+
+ Vector   45  Occ=0.000000D+00  E= 9.103825D-01  Symmetry=b3u
+              MO Center=  1.8D-11, -2.8D-12, -4.0D-17, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.651871  1 N  px                46      0.651871  2 N  px         
+    17     -0.632322  1 N  px                49     -0.632322  2 N  px         
+     8      0.616632  1 N  d  1              40     -0.616632  2 N  d  1       
+    31     -0.531951  1 N  d  1              63      0.531951  2 N  d  1       
+    20      0.230898  1 N  px                52      0.230898  2 N  px         
+
+ Vector   46  Occ=0.000000D+00  E= 9.103825D-01  Symmetry=b2u
+              MO Center=  1.7D-12, -1.9D-11, -4.9D-17, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15     -0.651871  1 N  py                47     -0.651871  2 N  py         
+    18      0.632322  1 N  py                50      0.632322  2 N  py         
+     6      0.616632  1 N  d -1              38     -0.616632  2 N  d -1       
+    29     -0.531951  1 N  d -1              61      0.531951  2 N  d -1       
+    21     -0.230898  1 N  py                53     -0.230898  2 N  py         
+
+ Vector   47  Occ=0.000000D+00  E= 1.004188D+00  Symmetry=b2g
+              MO Center= -1.4D-12, -8.1D-13, -3.0D-15, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      7.905927  1 N  px                52     -7.905927  2 N  px         
+    31     -2.860464  1 N  d  1              63     -2.860464  2 N  d  1       
+     8      2.672146  1 N  d  1              17     -2.666593  1 N  px         
+    40      2.672146  2 N  d  1              49      2.666593  2 N  px         
+     2     -1.097559  1 N  px                34      1.097559  2 N  px         
+
+ Vector   48  Occ=0.000000D+00  E= 1.004188D+00  Symmetry=b3g
+              MO Center= -1.1D-13,  1.3D-12, -3.5D-15, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      7.905927  1 N  py                53     -7.905927  2 N  py         
+    29      2.860464  1 N  d -1              61      2.860464  2 N  d -1       
+     6     -2.672146  1 N  d -1              18     -2.666593  1 N  py         
+    38     -2.672146  2 N  d -1              50      2.666593  2 N  py         
+     3     -1.097559  1 N  py                35      1.097559  2 N  py         
+
+ Vector   49  Occ=0.000000D+00  E= 1.130476D+00  Symmetry=b2g
+              MO Center=  5.6D-12, -9.8D-12, -1.3D-15, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      4.723490  1 N  px                49     -4.723490  2 N  px         
+    20      2.330567  1 N  px                52     -2.330567  2 N  px         
+    31      2.162145  1 N  d  1              63      2.162145  2 N  d  1       
+     8      0.797113  1 N  d  1              40      0.797113  2 N  d  1       
+    14     -0.615377  1 N  px                46      0.615377  2 N  px         
+
+ Vector   50  Occ=0.000000D+00  E= 1.130476D+00  Symmetry=b3g
+              MO Center=  9.1D-12, -6.5D-12,  4.1D-15, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      4.723490  1 N  py                50     -4.723490  2 N  py         
+    21      2.330567  1 N  py                53     -2.330567  2 N  py         
+    29     -2.162145  1 N  d -1              61     -2.162145  2 N  d -1       
+     6     -0.797113  1 N  d -1              38     -0.797113  2 N  d -1       
+    15     -0.615377  1 N  py                47      0.615377  2 N  py         
+
+ Vector   51  Occ=0.000000D+00  E= 1.162751D+00  Symmetry=b1u
+              MO Center= -5.1D-13,  5.3D-13,  3.1D-09, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     47.610650  1 N  s                 45    -47.610650  2 N  s          
+     1     28.125466  1 N  s                 33    -28.125466  2 N  s          
+    22    -12.581441  1 N  pz                54    -12.581441  2 N  pz         
+     4     -3.322620  1 N  pz                36     -3.322620  2 N  pz         
+    19     -2.501371  1 N  pz                51     -2.501371  2 N  pz         
+
+ Vector   52  Occ=0.000000D+00  E= 1.169880D+00  Symmetry=ag
+              MO Center= -6.1D-23,  2.7D-23, -3.1D-09, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      3.428322  1 N  pz                54     -3.428322  2 N  pz         
+    12      2.970142  1 N  s                 44      2.970142  2 N  s          
+    19      2.112895  1 N  pz                51     -2.112895  2 N  pz         
+     7     -1.248235  1 N  d  0              39     -1.248235  2 N  d  0       
+    30     -1.128097  1 N  d  0              62     -1.128097  2 N  d  0       
+
+ Vector   53  Occ=0.000000D+00  E= 1.759554D+00  Symmetry=ag
+              MO Center=  8.4D-15, -9.6D-15,  3.2D-12, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      2.104893  1 N  pz                54     -2.104893  2 N  pz         
+    11     -1.612243  1 N  s                 43     -1.612243  2 N  s          
+    30      1.338677  1 N  d  0              62      1.338677  2 N  d  0       
+    12      1.306531  1 N  s                 44      1.306531  2 N  s          
+     7     -1.057960  1 N  d  0              39     -1.057960  2 N  d  0       
+
+ Vector   54  Occ=0.000000D+00  E= 1.931816D+00  Symmetry=b3u
+              MO Center=  1.1D-12, -4.2D-14, -2.6D-17, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      0.734956  1 N  d  1              58     -0.734956  2 N  d  1       
+    31     -0.690280  1 N  d  1              63      0.690280  2 N  d  1       
+     8      0.373070  1 N  d  1              40     -0.373070  2 N  d  1       
+    17      0.190692  1 N  px                49      0.190692  2 N  px         
+    20     -0.155085  1 N  px                52     -0.155085  2 N  px         
+
+ Vector   55  Occ=0.000000D+00  E= 1.931816D+00  Symmetry=b2u
+              MO Center=  4.0D-14, -8.4D-13,  1.4D-16, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.734956  1 N  d -1              56     -0.734956  2 N  d -1       
+    29     -0.690280  1 N  d -1              61      0.690280  2 N  d -1       
+     6      0.373070  1 N  d -1              38     -0.373070  2 N  d -1       
+    18     -0.190692  1 N  py                50     -0.190692  2 N  py         
+    21      0.155085  1 N  py                53      0.155085  2 N  py         
+
+ Vector   56  Occ=0.000000D+00  E= 2.019503D+00  Symmetry=b1g
+              MO Center=  6.6D-27, -4.6D-25,  7.3D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      0.814929  1 N  d -2              55      0.814929  2 N  d -2       
-    28     -0.547863  1 N  d -2              60     -0.547863  2 N  d -2       
-     5      0.199181  1 N  d -2              37      0.199181  2 N  d -2       
- 
- Vector   58  Occ=0.000000D+00  E= 2.338959D+00  Symmetry=b1u
-              MO Center= -5.2D-18,  1.6D-17,  8.4D-15, r^2= 1.5D+00
+    28     -0.547865  1 N  d -2              60     -0.547865  2 N  d -2       
+     5      0.199184  1 N  d -2              37      0.199184  2 N  d -2       
+
+ Vector   57  Occ=0.000000D+00  E= 2.019503D+00  Symmetry=ag
+              MO Center= -1.0D-25, -3.3D-24,  7.3D-11, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.915776  1 N  d  2              59     -0.915776  2 N  d  2       
-    32     -0.836176  1 N  d  2              64      0.836176  2 N  d  2       
-     9      0.476856  1 N  d  2              41     -0.476856  2 N  d  2       
- 
- Vector   59  Occ=0.000000D+00  E= 2.338959D+00  Symmetry=au
-              MO Center=  9.8D-18, -2.1D-17,  1.5D-14, r^2= 1.5D+00
+    27      0.814929  1 N  d  2              59      0.814929  2 N  d  2       
+    32     -0.547865  1 N  d  2              64     -0.547865  2 N  d  2       
+     9      0.199184  1 N  d  2              41      0.199184  2 N  d  2       
+
+ Vector   58  Occ=0.000000D+00  E= 2.338961D+00  Symmetry=au
+              MO Center=  9.7D-15, -8.2D-16, -7.2D-11, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      0.915776  1 N  d -2              55     -0.915776  2 N  d -2       
-    28     -0.836177  1 N  d -2              60      0.836177  2 N  d -2       
-     5      0.476858  1 N  d -2              37     -0.476858  2 N  d -2       
- 
- Vector   60  Occ=0.000000D+00  E= 2.537768D+00  Symmetry=ag
-              MO Center= -1.9D-28,  5.3D-28, -5.3D-13, r^2= 1.3D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.046180  1 N  s                 43      1.046180  2 N  s          
-    19      0.808556  1 N  pz                25     -0.810869  1 N  d  0       
-    51     -0.808556  2 N  pz                57     -0.810869  2 N  d  0       
-    12     -0.602413  1 N  s                 44     -0.602413  2 N  s          
-    10      0.550209  1 N  s                 42      0.550209  2 N  s          
- 
- Vector   61  Occ=0.000000D+00  E= 2.765962D+00  Symmetry=b1u
-              MO Center=  1.8D-17, -1.1D-16,  4.2D-13, r^2= 3.2D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    12     32.612450  1 N  s                 44    -32.612450  2 N  s          
-    13     30.772111  1 N  s                 45    -30.772111  2 N  s          
-    19    -17.680030  1 N  pz                51    -17.680030  2 N  pz         
-    22     -7.322870  1 N  pz                54     -7.322870  2 N  pz         
-     1      5.234291  1 N  s                 33     -5.234291  2 N  s          
- 
- Vector   62  Occ=0.000000D+00  E= 2.823659D+00  Symmetry=b2g
-              MO Center=  4.9D-17,  5.3D-17,  1.4D-16, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    20      3.114231  1 N  px                52     -3.114231  2 N  px         
-    31     -1.373728  1 N  d  1              63     -1.373728  2 N  d  1       
-    26      1.203778  1 N  d  1              58      1.203778  2 N  d  1       
-     8      1.074610  1 N  d  1              17     -1.078653  1 N  px         
-    40      1.074610  2 N  d  1              49      1.078653  2 N  px         
- 
- Vector   63  Occ=0.000000D+00  E= 2.823659D+00  Symmetry=b3g
-              MO Center= -5.1D-18, -4.3D-16,  1.3D-15, r^2= 1.7D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    21      3.114231  1 N  py                53     -3.114231  2 N  py         
-    29      1.373728  1 N  d -1              61      1.373728  2 N  d -1       
-    24     -1.203778  1 N  d -1              56     -1.203778  2 N  d -1       
-     6     -1.074610  1 N  d -1              18     -1.078653  1 N  py         
-    38     -1.074610  2 N  d -1              50      1.078653  2 N  py         
- 
- Vector   64  Occ=0.000000D+00  E= 3.000501D+00  Symmetry=b1u
-              MO Center=  9.7D-29,  1.7D-29,  4.2D-13, r^2= 1.8D+00
-   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
-  ----- ------------  ---------------      ----- ------------  ---------------
-    13     25.344680  1 N  s                 45    -25.344680  2 N  s          
-     1     13.230215  1 N  s                 33    -13.230215  2 N  s          
-    12      8.608480  1 N  s                 44     -8.608480  2 N  s          
-    22     -6.536245  1 N  pz                54     -6.536245  2 N  pz         
-    19     -5.184056  1 N  pz                51     -5.184056  2 N  pz         
- 
+    28     -0.836185  1 N  d -2              60      0.836185  2 N  d -2       
+     5      0.476877  1 N  d -2              37     -0.476877  2 N  d -2       
+
+ Vector   59  Occ=0.000000D+00  E= 2.338961D+00  Symmetry=b1u
+              MO Center=  7.1D-15,  5.4D-15, -7.2D-11, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.915776  1 N  d  2              59     -0.915776  2 N  d  2       
+    32     -0.836186  1 N  d  2              64      0.836186  2 N  d  2       
+     9      0.476878  1 N  d  2              41     -0.476878  2 N  d  2       
+
+ Vector   60  Occ=0.000000D+00  E= 2.537762D+00  Symmetry=ag
+              MO Center= -4.9D-24,  4.3D-24,  4.2D-11, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.046117  1 N  s                 43      1.046117  2 N  s          
+    19      0.808601  1 N  pz                25     -0.810877  1 N  d  0       
+    51     -0.808601  2 N  pz                57     -0.810877  2 N  d  0       
+    12     -0.602216  1 N  s                 44     -0.602216  2 N  s          
+    10      0.550177  1 N  s                 42      0.550177  2 N  s          
+
+ Vector   61  Occ=0.000000D+00  E= 2.765759D+00  Symmetry=b1u
+              MO Center=  1.1D-24,  9.0D-25, -3.0D-13, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12     32.613540  1 N  s                 44    -32.613540  2 N  s          
+    13     30.738992  1 N  s                 45    -30.738992  2 N  s          
+    19    -17.679955  1 N  pz                51    -17.679955  2 N  pz         
+    22     -7.313506  1 N  pz                54     -7.313506  2 N  pz         
+     1      5.214949  1 N  s                 33     -5.214949  2 N  s          
+
+ Vector   62  Occ=0.000000D+00  E= 2.823658D+00  Symmetry=b2g
+              MO Center=  4.5D-13,  2.3D-14,  1.0D-15, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      3.112544  1 N  px                52     -3.112544  2 N  px         
+    31     -1.373678  1 N  d  1              63     -1.373678  2 N  d  1       
+    26      1.203775  1 N  d  1              58      1.203775  2 N  d  1       
+     8      1.074272  1 N  d  1              17     -1.078608  1 N  px         
+    40      1.074272  2 N  d  1              49      1.078608  2 N  px         
+
+ Vector   63  Occ=0.000000D+00  E= 2.823658D+00  Symmetry=b3g
+              MO Center= -5.0D-14, -4.7D-13,  5.7D-16, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      3.112544  1 N  py                53     -3.112544  2 N  py         
+    29      1.373678  1 N  d -1              61      1.373678  2 N  d -1       
+    24     -1.203775  1 N  d -1              56     -1.203775  2 N  d -1       
+     6     -1.074272  1 N  d -1              18     -1.078608  1 N  py         
+    38     -1.074272  2 N  d -1              50      1.078608  2 N  py         
+
+ Vector   64  Occ=0.000000D+00  E= 3.000383D+00  Symmetry=b1u
+              MO Center= -1.4D-27, -2.8D-29, -4.4D-11, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13     25.294428  1 N  s                 45    -25.294428  2 N  s          
+     1     13.205625  1 N  s                 33    -13.205625  2 N  s          
+    12      8.585338  1 N  s                 44     -8.585338  2 N  s          
+    22     -6.523157  1 N  pz                54     -6.523157  2 N  pz         
+    19     -5.170881  1 N  pz                51     -5.170881  2 N  pz         
+
 
  center of mass
  --------------
@@ -1072,29 +1076,29 @@
           30.116955926815           0.000000000000           0.000000000000
            0.000000000000          30.116955926815           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
- 
+
      Multipole analysis of the density
      ---------------------------------
- 
+
      L   x y z        total         alpha         beta         nuclear
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -7.000000     -7.000000     14.000000
- 
+
      1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000      0.000000
      1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
- 
-     2   2 0 0     -7.631630     -3.815815     -3.815815      0.000000
+
+     2   2 0 0     -7.631629     -3.815814     -3.815814      0.000000
      2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
-     2   1 0 1      0.000000      0.000000      0.000000      0.000000
-     2   0 2 0     -7.631630     -3.815815     -3.815815      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0     -7.631629     -3.815814     -3.815814      0.000000
      2   0 1 1      0.000000      0.000000      0.000000      0.000000
      2   0 0 2     -8.791168    -11.923172    -11.923172     15.055177
- 
+
                                 NWChem TDDFT Module
                                 -------------------
- 
- 
+
+
             General Information
             -------------------
            No. of orbitals :     128
@@ -1108,15 +1112,15 @@
     Number of AO functions :      64
         Use of symmetry is : off
       Symmetry adaption is : on 
-         Schwarz screening :  0.10D-07
- 
+         Schwarz screening :  0.10D-08
+
               XC Information
               --------------
                   NCAP Method XC Functional
                NCAP GGA Exchange Functional   1.00          
          Perdew 1981 Correlation Functional   1.00 local    
          Perdew 1986 Correlation Functional   1.00 non-local
- 
+
              TDDFT Information
              -----------------
           Calculation type : TDDFT             
@@ -1132,16 +1136,16 @@
       Symmetry restriction : off
                  Algorithm : Optimal
         Davidson threshold :  0.10D-03
- 
+
             Memory Information
             ------------------
-          Available GA space size is         556541354 doubles
-          Available MA space size is         519508396 doubles
+          Available GA space size is          52424704 doubles
+          Available MA space size is          19920500 doubles
           Length of a trial vector is          399
           Algorithm : Incore multiple tensor contraction
           Estimated peak GA usage is          11691874 doubles
           Estimated peak MA usage is            159000 doubles
- 
+
    15 smallest eigenvalue differences (eV) 
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
@@ -1149,18 +1153,18 @@
     1    1    7    8 b2g      -0.378    -0.070     8.371
     2    1    7    9 b3g      -0.378    -0.070     8.371
     3    1    6    8 au       -0.428    -0.070     9.727
-    4    1    6    9 b1u      -0.428    -0.070     9.727
-    5    1    5    8 b1u      -0.428    -0.070     9.727
+    4    1    5    8 b1u      -0.428    -0.070     9.727
+    5    1    6    9 b1u      -0.428    -0.070     9.727
     6    1    5    9 au       -0.428    -0.070     9.727
-    7    1    7   10 b1u      -0.378     0.023    10.915
-    8    1    7   11 ag       -0.378     0.051    11.669
-    9    1    4    8 b3u      -0.499    -0.070    11.677
-   10    1    4    9 b2u      -0.499    -0.070    11.677
-   11    1    6   10 b3g      -0.428     0.023    12.271
-   12    1    5   10 b2g      -0.428     0.023    12.271
-   13    1    7   12 b2u      -0.378     0.079    12.426
-   14    1    7   13 b3u      -0.378     0.079    12.426
-   15    1    7   14 ag       -0.378     0.086    12.612
+    7    1    7   10 b1u      -0.378     0.020    10.811
+    8    1    4    8 b3u      -0.499    -0.070    11.677
+    9    1    4    9 b2u      -0.499    -0.070    11.677
+   10    1    7   11 ag       -0.378     0.052    11.680
+   11    1    6   10 b3g      -0.428     0.020    12.167
+   12    1    5   10 b2g      -0.428     0.020    12.167
+   13    1    7   12 b3u      -0.378     0.079    12.430
+   14    1    7   13 b2u      -0.378     0.079    12.430
+   15    1    7   14 ag       -0.378     0.088    12.671
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -1168,232 +1172,234 @@
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     15       1     0.69E+00   0.10+100       10.4
-    2     29       1     0.11E+00   0.19E+00       10.4
-    3     57       1     0.33E-01   0.36E-01       18.4
-    4     85       1     0.97E-02   0.51E-03       22.0
-    5    113       1     0.28E-02   0.38E-04       19.0
-    6    141       3     0.12E-02   0.29E-05       29.2
-    7    165      12     0.39E-03   0.29E-06       25.3
-    8    171      15     0.97E-04   0.15E-07        6.7
+    1     15       1     0.69E+00   0.10+100        3.1
+    2     29       1     0.73E-01   0.19E+00        2.9
+    3     57       1     0.58E-01   0.32E-01        5.4
+    4     85       1     0.13E-01   0.33E-02        5.6
+    5    113       1     0.52E-02   0.75E-04        5.5
+    6    141       5     0.17E-02   0.12E-04        5.5
+    7    161       9     0.53E-03   0.67E-06        4.0
+    8    173      14     0.17E-03   0.37E-07        2.6
+    9    175      15     0.79E-04   0.35E-08        0.9
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
- 
-  Ground state ag       -109.570921016874 a.u.
- 
+
+  Ground state ag       -109.570924062265 a.u.
+
   ----------------------------------------------------------------------------
-  Root   1 singlet b2g            0.336034878 a.u.                9.1440 eV 
+  Root   1 singlet ag             0.336040910 a.u.                9.1441 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.00000   Z  0.00000
-     Transition Moments   XX -0.00000  XY -0.00000  XZ  1.47207
-     Transition Moments   YY -0.00000  YZ -0.02794  ZZ -0.00000
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  1.47204
+     Transition Moments   YY -0.00000  YZ -0.01055  ZZ -0.00000
      Dipole Oscillator Strength                    0.0000000000
-     Electric Quadrupole                           0.0000004380
-     Magnetic Dipole                               0.0000070962
-     Total Oscillator Strength                     0.0000075342
- 
-     Occ.    7  ag  ---  Virt.    8  b2g -0.99780 X
+     Electric Quadrupole                           0.0000004379
+     Magnetic Dipole                               0.0000070971
+     Total Oscillator Strength                     0.0000075350
+
+     Occ.    7  ag  ---  Virt.    8  b2g -0.99797 X
   ----------------------------------------------------------------------------
-  Root   2 singlet b3g            0.336034878 a.u.                9.1440 eV 
+  Root   2 singlet ag             0.336040911 a.u.                9.1441 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
-     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.02794
-     Transition Moments   YY -0.00000  YZ  1.47207  ZZ -0.00000
+     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.01055
+     Transition Moments   YY -0.00000  YZ -1.47203  ZZ -0.00000
      Dipole Oscillator Strength                    0.0000000000
-     Electric Quadrupole                           0.0000004380
-     Magnetic Dipole                               0.0000070962
-     Total Oscillator Strength                     0.0000075342
- 
-     Occ.    7  ag  ---  Virt.    9  b3g -0.99780 X
+     Electric Quadrupole                           0.0000004379
+     Magnetic Dipole                               0.0000070971
+     Total Oscillator Strength                     0.0000075350
+
+     Occ.    7  ag  ---  Virt.    9  b3g  0.99797 X
   ----------------------------------------------------------------------------
-  Root   3 singlet au             0.357473387 a.u.                9.7273 eV 
+  Root   3 singlet ag             0.357474542 a.u.                9.7274 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
-     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
      Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
      Total Oscillator Strength                     0.0000000000
- 
+
      Occ.    5  b3u ---  Virt.    9  b3g -0.70711 X
      Occ.    6  b2u ---  Virt.    8  b2g  0.70711 X
   ----------------------------------------------------------------------------
-  Root   4 singlet b1u            0.370676919 a.u.               10.0866 eV 
+  Root   4 singlet ag             0.370678978 a.u.               10.0867 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ -0.00000
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
      Total Oscillator Strength                     0.0000000000
- 
-     Occ.    5  b3u ---  Virt.    8  b2g  0.70696 X
-     Occ.    6  b2u ---  Virt.    9  b3g -0.70696 X
+
+     Occ.    5  b3u ---  Virt.    9  b3g  0.70696 X
+     Occ.    6  b2u ---  Virt.    8  b2g  0.70696 X
   ----------------------------------------------------------------------------
-  Root   5 singlet au             0.370676943 a.u.               10.0866 eV 
+  Root   5 singlet ag             0.370679282 a.u.               10.0867 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.00000   Z -0.00000
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
      Dipole Oscillator Strength                    0.0000000000
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
      Total Oscillator Strength                     0.0000000000
- 
-     Occ.    5  b3u ---  Virt.    9  b3g -0.70696 X
-     Occ.    6  b2u ---  Virt.    8  b2g -0.70696 X
+
+     Occ.    5  b3u ---  Virt.    8  b2g  0.70696 X
+     Occ.    6  b2u ---  Virt.    9  b3g -0.70696 X
   ----------------------------------------------------------------------------
-  Root   6 singlet b1u            0.393931217 a.u.               10.7194 eV 
+  Root   6 singlet ag             0.389528138 a.u.               10.5996 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y -0.00000   Z -0.14965
-     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                    0.0058816557
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.13408
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0046685337
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0058816557
- 
-     Occ.    7  ag  ---  Virt.   10  b1u -0.99624 X
-     Occ.    7  ag  ---  Virt.   15  b1u  0.07452 X
+     Total Oscillator Strength                     0.0046685337
+
+     Occ.    7  ag  ---  Virt.   10  b1u  0.99675 X
+     Occ.    7  ag  ---  Virt.   15  b1u -0.06507 X
   ----------------------------------------------------------------------------
-  Root   7 singlet ag             0.423575538 a.u.               11.5261 eV 
+  Root   7 singlet ag             0.425447094 a.u.               11.5770 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX -0.71780  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.71780  YZ -0.00000  ZZ -1.13683
+     Transition Moments   XX -0.76357  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.76357  YZ -0.00000  ZZ -1.09622
      Dipole Oscillator Strength                    0.0000000000
-     Electric Quadrupole                           0.0000000237
+     Electric Quadrupole                           0.0000000151
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0000000237
- 
-     Occ.    7  ag  ---  Virt.   11  ag   0.91001 X
-     Occ.    7  ag  ---  Virt.   14  ag   0.39600 X
-     Occ.    7  ag  ---  Virt.   18  ag  -0.09584 X
+     Total Oscillator Strength                     0.0000000151
+
+     Occ.    7  ag  ---  Virt.   11  ag   0.92829 X
+     Occ.    7  ag  ---  Virt.   14  ag   0.34956 X
+     Occ.    7  ag  ---  Virt.   18  ag  -0.09955 X
   ----------------------------------------------------------------------------
-  Root   8 singlet ag             0.438016984 a.u.               11.9191 eV 
+  Root   8 singlet ag             0.439585468 a.u.               11.9617 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
-     Transition Moments   XX  0.54555  XY -0.00000  XZ  0.00000
-     Transition Moments   YY  0.54555  YZ  0.00000  ZZ -0.68440
+     Transition Moments    X  0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX  0.50177  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.50177  YZ  0.00000  ZZ -0.75932
      Dipole Oscillator Strength                    0.0000000000
-     Electric Quadrupole                           0.0000002257
+     Electric Quadrupole                           0.0000002398
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0000002257
- 
-     Occ.    7  ag  ---  Virt.   11  ag  -0.39366 X
-     Occ.    7  ag  ---  Virt.   14  ag   0.91649 X
+     Total Oscillator Strength                     0.0000002398
+
+     Occ.    7  ag  ---  Virt.   11  ag  -0.34939 X
+     Occ.    7  ag  ---  Virt.   14  ag   0.93490 X
   ----------------------------------------------------------------------------
-  Root   9 singlet b2u            0.440615312 a.u.               11.9898 eV 
+  Root   9 singlet ag             0.441429097 a.u.               12.0119 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.01383   Y  0.41142   Z  0.00000
+     Transition Moments    X  0.41486   Y  0.06595   Z  0.00000
      Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ -0.00000
-     Dipole Oscillator Strength                    0.0497774683
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0519301758
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0497774683
- 
-     Occ.    6  b2u ---  Virt.   11  ag  -0.16738 X
-     Occ.    7  ag  ---  Virt.   12  b2u -0.98291 X
+     Total Oscillator Strength                     0.0519301758
+
+     Occ.    5  b3u ---  Virt.   11  ag  -0.18418 X
+     Occ.    7  ag  ---  Virt.   12  b3u -0.96817 X
+     Occ.    7  ag  ---  Virt.   13  b2u -0.15391 X
   ----------------------------------------------------------------------------
-  Root  10 singlet b3u            0.440615312 a.u.               11.9898 eV 
+  Root  10 singlet ag             0.441429097 a.u.               12.0119 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.41142   Y -0.01383   Z  0.00000
-     Transition Moments   XX  0.00000  XY -0.00000  XZ -0.00000
-     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
-     Dipole Oscillator Strength                    0.0497774683
+     Transition Moments    X -0.06595   Y  0.41486   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0519301758
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0497774683
- 
-     Occ.    5  b3u ---  Virt.   11  ag   0.16738 X
-     Occ.    7  ag  ---  Virt.   13  b3u  0.98291 X
+     Total Oscillator Strength                     0.0519301758
+
+     Occ.    6  b2u ---  Virt.   11  ag  -0.18418 X
+     Occ.    7  ag  ---  Virt.   12  b3u  0.15391 X
+     Occ.    7  ag  ---  Virt.   13  b2u -0.96817 X
   ----------------------------------------------------------------------------
-  Root  11 singlet b2g            0.447872130 a.u.               12.1872 eV 
+  Root  11 singlet ag             0.444294127 a.u.               12.0899 eV 
   ----------------------------------------------------------------------------
      Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
-     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.08474
-     Transition Moments   YY -0.00000  YZ -0.00408  ZZ  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.07059
+     Transition Moments   YY  0.00000  YZ -0.00051  ZZ -0.00000
      Dipole Oscillator Strength                    0.0000000000
-     Electric Quadrupole                           0.0000000034
-     Magnetic Dipole                               0.0000000018
-     Total Oscillator Strength                     0.0000000053
- 
-     Occ.    5  b3u ---  Virt.   10  b1u -0.99343 X
-     Occ.    7  ag  ---  Virt.   17  b2g  0.09878 X
+     Electric Quadrupole                           0.0000000023
+     Magnetic Dipole                               0.0000000015
+     Total Oscillator Strength                     0.0000000038
+
+     Occ.    5  b3u ---  Virt.   10  b1u  0.99484 X
+     Occ.    7  ag  ---  Virt.   17  b2g -0.09686 X
   ----------------------------------------------------------------------------
-  Root  12 singlet b3g            0.447872130 a.u.               12.1872 eV 
+  Root  12 singlet ag             0.444294127 a.u.               12.0899 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
-     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00408
-     Transition Moments   YY -0.00000  YZ -0.08474  ZZ  0.00000
+     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00051
+     Transition Moments   YY -0.00000  YZ  0.07059  ZZ  0.00000
      Dipole Oscillator Strength                    0.0000000000
-     Electric Quadrupole                           0.0000000034
-     Magnetic Dipole                               0.0000000018
-     Total Oscillator Strength                     0.0000000053
- 
-     Occ.    6  b2u ---  Virt.   10  b1u -0.99343 X
-     Occ.    7  ag  ---  Virt.   16  b3g  0.09878 X
+     Electric Quadrupole                           0.0000000023
+     Magnetic Dipole                               0.0000000015
+     Total Oscillator Strength                     0.0000000038
+
+     Occ.    6  b2u ---  Virt.   10  b1u  0.99484 X
+     Occ.    7  ag  ---  Virt.   16  b3g -0.09686 X
   ----------------------------------------------------------------------------
-  Root  13 singlet b1u            0.452810581 a.u.               12.3216 eV 
+  Root  13 singlet ag             0.454313934 a.u.               12.3625 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00000   Y -0.00000   Z  0.82604
-     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY  0.00000  YZ  0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                    0.2059809385
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.84727
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.2174268013
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.2059809385
- 
-     Occ.    4  b1u ---  Virt.   11  ag  -0.06766 X
-     Occ.    5  b3u ---  Virt.    8  b2g -0.10046 X
-     Occ.    5  b3u ---  Virt.   17  b2g -0.07277 X
-     Occ.    6  b2u ---  Virt.    9  b3g -0.10046 X
-     Occ.    6  b2u ---  Virt.   16  b3g -0.07277 X
-     Occ.    7  ag  ---  Virt.   10  b1u -0.07858 X
-     Occ.    7  ag  ---  Virt.   15  b1u -0.97499 X
-     Occ.    7  ag  ---  Virt.   26  b1u -0.05731 X
+     Total Oscillator Strength                     0.2174268013
+
+     Occ.    4  b1u ---  Virt.   11  ag   0.06956 X
+     Occ.    5  b3u ---  Virt.    8  b2g  0.10392 X
+     Occ.    5  b3u ---  Virt.   17  b2g  0.07573 X
+     Occ.    6  b2u ---  Virt.    9  b3g  0.10392 X
+     Occ.    6  b2u ---  Virt.   16  b3g  0.07573 X
+     Occ.    7  ag  ---  Virt.   10  b1u  0.06939 X
+     Occ.    7  ag  ---  Virt.   15  b1u  0.97506 X
   ----------------------------------------------------------------------------
-  Root  14 singlet b2u            0.471333278 a.u.               12.8256 eV 
+  Root  14 singlet ag             0.471647187 a.u.               12.8342 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X  0.00025   Y -0.45775   Z -0.00000
+     Transition Moments    X -0.04585   Y  0.44433   Z  0.00000
      Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
-     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
-     Dipole Oscillator Strength                    0.0658415401
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0627377872
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0658415401
- 
-     Occ.    4  b1u ---  Virt.    9  b3g  0.06979 X
-     Occ.    6  b2u ---  Virt.   11  ag   0.98069 X
-     Occ.    7  ag  ---  Virt.   12  b2u -0.16526 X
-     Occ.    7  ag  ---  Virt.   20  b2u  0.05268 X
+     Total Oscillator Strength                     0.0627377872
+
+     Occ.    4  b1u ---  Virt.    9  b3g -0.07023 X
+     Occ.    5  b3u ---  Virt.   11  ag   0.10033 X
+     Occ.    6  b2u ---  Virt.   11  ag  -0.97220 X
+     Occ.    7  ag  ---  Virt.   13  b2u  0.18444 X
   ----------------------------------------------------------------------------
-  Root  15 singlet b3u            0.471333278 a.u.               12.8256 eV 
+  Root  15 singlet ag             0.471647187 a.u.               12.8342 eV 
   ----------------------------------------------------------------------------
-     Transition Moments    X -0.45775   Y -0.00025   Z  0.00000
+     Transition Moments    X  0.44433   Y  0.04585   Z -0.00000
      Transition Moments   XX  0.00000  XY -0.00000  XZ -0.00000
-     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
-     Dipole Oscillator Strength                    0.0658415401
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0627377872
      Electric Quadrupole                           0.0000000000
      Magnetic Dipole                               0.0000000000
-     Total Oscillator Strength                     0.0658415401
- 
-     Occ.    4  b1u ---  Virt.    8  b2g  0.06979 X
-     Occ.    5  b3u ---  Virt.   11  ag   0.98069 X
-     Occ.    7  ag  ---  Virt.   13  b3u -0.16526 X
-     Occ.    7  ag  ---  Virt.   19  b3u  0.05268 X
- 
+     Total Oscillator Strength                     0.0627377872
+
+     Occ.    4  b1u ---  Virt.    8  b2g -0.07023 X
+     Occ.    5  b3u ---  Virt.   11  ag  -0.97220 X
+     Occ.    6  b2u ---  Virt.   11  ag  -0.10033 X
+     Occ.    7  ag  ---  Virt.   12  b3u  0.18444 X
+
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -109.570921016874
-        Excitation energy =      0.336034878412
-     Excited state energy =   -109.234886138462
- 
-  stored tddft:energy    -109.2348861384624     
- 
+      Ground state energy =   -109.570924062265
+        Excitation energy =      0.336040910130
+     Excited state energy =   -109.234883152135
+
+  stored tddft:energy   -109.23488315213470     
+
    15 smallest eigenvalue differences (eV) 
 --------------------------------------------------------
   No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
@@ -1401,18 +1407,18 @@
     1    1    7    8 b2g      -0.378    -0.070     8.371
     2    1    7    9 b3g      -0.378    -0.070     8.371
     3    1    6    8 au       -0.428    -0.070     9.727
-    4    1    6    9 b1u      -0.428    -0.070     9.727
-    5    1    5    8 b1u      -0.428    -0.070     9.727
+    4    1    5    8 b1u      -0.428    -0.070     9.727
+    5    1    6    9 b1u      -0.428    -0.070     9.727
     6    1    5    9 au       -0.428    -0.070     9.727
-    7    1    7   10 b1u      -0.378     0.023    10.915
-    8    1    7   11 ag       -0.378     0.051    11.669
-    9    1    4    8 b3u      -0.499    -0.070    11.677
-   10    1    4    9 b2u      -0.499    -0.070    11.677
-   11    1    6   10 b3g      -0.428     0.023    12.271
-   12    1    5   10 b2g      -0.428     0.023    12.271
-   13    1    7   12 b2u      -0.378     0.079    12.426
-   14    1    7   13 b3u      -0.378     0.079    12.426
-   15    1    7   14 ag       -0.378     0.086    12.612
+    7    1    7   10 b1u      -0.378     0.020    10.811
+    8    1    4    8 b3u      -0.499    -0.070    11.677
+    9    1    4    9 b2u      -0.499    -0.070    11.677
+   10    1    7   11 ag       -0.378     0.052    11.680
+   11    1    6   10 b3g      -0.428     0.020    12.167
+   12    1    5   10 b2g      -0.428     0.020    12.167
+   13    1    7   12 b3u      -0.378     0.079    12.430
+   14    1    7   13 b2u      -0.378     0.079    12.430
+   15    1    7   14 ag       -0.378     0.088    12.671
 --------------------------------------------------------
 
   Entering Davidson iterations
@@ -1420,167 +1426,165 @@
 
   Iter   NTrls   NConv    DeltaV     DeltaE      Time   
   ----  ------  ------  ---------  ---------  --------- 
-    1     15       1     0.13E+00   0.10+100       16.4
-    2     29       1     0.26E-01   0.66E-02       14.4
-    3     57       1     0.76E-02   0.29E-03       16.4
-    4     85       1     0.26E-02   0.25E-04       23.6
-    5    113       1     0.12E-02   0.23E-05       22.6
-    6    141       6     0.51E-03   0.38E-06       27.0
-    7    159      15     0.91E-04   0.45E-07       20.4
+    1     15       1     0.13E+00   0.10+100        2.9
+    2     29       1     0.26E-01   0.66E-02        2.8
+    3     57       1     0.73E-02   0.29E-03        5.3
+    4     85       1     0.25E-02   0.24E-04        5.3
+    5    113       1     0.11E-02   0.21E-05        5.4
+    6    141       6     0.51E-03   0.27E-06        5.5
+    7    159      13     0.11E-03   0.40E-07        3.6
+    8    163      15     0.67E-04   0.14E-08        1.2
   ----  ------  ------  ---------  ---------  --------- 
   Convergence criterion met
- 
-  Ground state ag       -109.570921016874 a.u.
- 
+
+  Ground state ag       -109.570924062265 a.u.
+
   ----------------------------------------------------------------------------
-  Root   1 triplet b2g            0.277217990 a.u.                7.5435 eV 
+  Root   1 triplet ag             0.277219755 a.u.                7.5435 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    7  ag  ---  Virt.    8  b2g -1.00080 X
+
+     Occ.    7  ag  ---  Virt.    8  b2g -1.00077 X
      Occ.    7  ag  ---  Virt.    8  b2g -0.05206 Y
   ----------------------------------------------------------------------------
-  Root   2 triplet b3g            0.277217990 a.u.                7.5435 eV 
+  Root   2 triplet ag             0.277219755 a.u.                7.5435 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    7  ag  ---  Virt.    9  b3g  1.00080 X
+
+     Occ.    7  ag  ---  Virt.    9  b3g  1.00077 X
      Occ.    7  ag  ---  Virt.    9  b3g  0.05206 Y
   ----------------------------------------------------------------------------
-  Root   3 triplet b1u            0.284449763 a.u.                7.7403 eV 
+  Root   3 triplet ag             0.284456613 a.u.                7.7405 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments                    Spin forbidden
+     Oscillator Strength                   Spin forbidden
+
+     Occ.    5  b3u ---  Virt.    8  b2g -0.70939 X
+     Occ.    5  b3u ---  Virt.    8  b2g -0.08069 Y
+     Occ.    6  b2u ---  Virt.    9  b3g -0.70939 X
+     Occ.    6  b2u ---  Virt.    9  b3g -0.08069 Y
+  ----------------------------------------------------------------------------
+  Root   4 triplet ag             0.310006218 a.u.                8.4357 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    5  b3u ---  Virt.    8  b2g  0.70939 X
-     Occ.    5  b3u ---  Virt.    8  b2g  0.08070 Y
-     Occ.    6  b2u ---  Virt.    9  b3g  0.70939 X
-     Occ.    6  b2u ---  Virt.    9  b3g  0.08070 Y
+
+     Occ.    5  b3u ---  Virt.    9  b3g -0.70775 X
+     Occ.    5  b3u ---  Virt.    9  b3g -0.05033 Y
+     Occ.    6  b2u ---  Virt.    8  b2g -0.70775 X
+     Occ.    6  b2u ---  Virt.    8  b2g -0.05033 Y
   ----------------------------------------------------------------------------
-  Root   4 triplet b1u            0.310003039 a.u.                8.4356 eV 
+  Root   5 triplet ag             0.310006223 a.u.                8.4357 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
+
      Occ.    5  b3u ---  Virt.    8  b2g  0.70775 X
      Occ.    5  b3u ---  Virt.    8  b2g  0.05033 Y
      Occ.    6  b2u ---  Virt.    9  b3g -0.70775 X
      Occ.    6  b2u ---  Virt.    9  b3g -0.05033 Y
   ----------------------------------------------------------------------------
-  Root   5 triplet au             0.310003058 a.u.                8.4356 eV 
+  Root   6 triplet ag             0.357474542 a.u.                9.7274 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    5  b3u ---  Virt.    9  b3g  0.70775 X
-     Occ.    5  b3u ---  Virt.    9  b3g  0.05033 Y
-     Occ.    6  b2u ---  Virt.    8  b2g  0.70775 X
-     Occ.    6  b2u ---  Virt.    8  b2g  0.05033 Y
-  ----------------------------------------------------------------------------
-  Root   6 triplet au             0.357473387 a.u.                9.7273 eV 
-  ----------------------------------------------------------------------------
-     Transition Moments                    Spin forbidden
-     Oscillator Strength                   Spin forbidden
- 
+
      Occ.    5  b3u ---  Virt.    9  b3g  0.70711 X
      Occ.    6  b2u ---  Virt.    8  b2g -0.70711 X
   ----------------------------------------------------------------------------
-  Root   7 triplet b3u            0.391074924 a.u.               10.6417 eV 
+  Root   7 triplet ag             0.390007868 a.u.               10.6127 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    4  b1u ---  Virt.    8  b2g  0.99560 X
-     Occ.    5  b3u ---  Virt.   11  ag  -0.06907 X
+
+     Occ.    7  ag  ---  Virt.   10  b1u  0.99708 X
+     Occ.    7  ag  ---  Virt.   15  b1u -0.06310 X
   ----------------------------------------------------------------------------
-  Root   8 triplet b2u            0.391074924 a.u.               10.6417 eV 
+  Root   8 triplet ag             0.391078196 a.u.               10.6418 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    4  b1u ---  Virt.    9  b3g  0.99560 X
-     Occ.    6  b2u ---  Virt.   11  ag  -0.06907 X
+
+     Occ.    4  b1u ---  Virt.    8  b2g -0.99631 X
+     Occ.    5  b3u ---  Virt.   11  ag   0.06927 X
   ----------------------------------------------------------------------------
-  Root   9 triplet b1u            0.394135939 a.u.               10.7250 eV 
+  Root   9 triplet ag             0.391078196 a.u.               10.6418 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    7  ag  ---  Virt.   10  b1u  0.99628 X
-     Occ.    7  ag  ---  Virt.   15  b1u -0.07589 X
+
+     Occ.    4  b1u ---  Virt.    9  b3g  0.99631 X
+     Occ.    6  b2u ---  Virt.   11  ag  -0.06927 X
   ----------------------------------------------------------------------------
-  Root  10 triplet ag             0.412853289 a.u.               11.2343 eV 
+  Root  10 triplet ag             0.413983309 a.u.               11.2651 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    5  b3u ---  Virt.   13  b3u -0.05912 X
-     Occ.    6  b2u ---  Virt.   12  b2u -0.05912 X
-     Occ.    7  ag  ---  Virt.   11  ag  -0.97911 X
-     Occ.    7  ag  ---  Virt.   14  ag  -0.17909 X
+
+     Occ.    5  b3u ---  Virt.   12  b3u -0.06535 X
+     Occ.    6  b2u ---  Virt.   13  b2u -0.06535 X
+     Occ.    7  ag  ---  Virt.   11  ag  -0.98452 X
+     Occ.    7  ag  ---  Virt.   14  ag  -0.14175 X
   ----------------------------------------------------------------------------
-  Root  11 triplet ag             0.437038217 a.u.               11.8924 eV 
+  Root  11 triplet ag             0.440600456 a.u.               11.9894 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    4  b1u ---  Virt.   10  b1u -0.05162 X
-     Occ.    7  ag  ---  Virt.   11  ag   0.17670 X
-     Occ.    7  ag  ---  Virt.   14  ag  -0.98201 X
+
+     Occ.    7  ag  ---  Virt.   11  ag   0.13969 X
+     Occ.    7  ag  ---  Virt.   14  ag  -0.98829 X
   ----------------------------------------------------------------------------
-  Root  12 triplet b2u            0.440766164 a.u.               11.9939 eV 
+  Root  12 triplet ag             0.441138668 a.u.               12.0040 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    6  b2u ---  Virt.   11  ag  -0.19603 X
-     Occ.    7  ag  ---  Virt.   12  b2u -0.97566 X
-     Occ.    7  ag  ---  Virt.   13  b3u -0.06346 X
+
+     Occ.    5  b3u ---  Virt.   11  ag  -0.20664 X
+     Occ.    7  ag  ---  Virt.   12  b3u -0.96948 X
+     Occ.    7  ag  ---  Virt.   13  b2u -0.10722 X
   ----------------------------------------------------------------------------
-  Root  13 triplet b3u            0.440766164 a.u.               11.9939 eV 
+  Root  13 triplet ag             0.441138668 a.u.               12.0040 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    5  b3u ---  Virt.   11  ag  -0.19603 X
-     Occ.    7  ag  ---  Virt.   12  b2u  0.06346 X
-     Occ.    7  ag  ---  Virt.   13  b3u -0.97566 X
+
+     Occ.    6  b2u ---  Virt.   11  ag   0.20664 X
+     Occ.    7  ag  ---  Virt.   12  b3u -0.10722 X
+     Occ.    7  ag  ---  Virt.   13  b2u  0.96948 X
   ----------------------------------------------------------------------------
-  Root  14 triplet b3g            0.447977150 a.u.               12.1901 eV 
+  Root  14 triplet ag             0.444325370 a.u.               12.0907 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    5  b3u ---  Virt.   10  b1u  0.05576 X
-     Occ.    6  b2u ---  Virt.   10  b1u  0.99297 X
-     Occ.    7  ag  ---  Virt.   16  b3g -0.09952 X
+
+     Occ.    6  b2u ---  Virt.   10  b1u -0.99517 X
+     Occ.    7  ag  ---  Virt.   16  b3g  0.09375 X
   ----------------------------------------------------------------------------
-  Root  15 triplet b2g            0.447977150 a.u.               12.1901 eV 
+  Root  15 triplet ag             0.444325370 a.u.               12.0907 eV 
   ----------------------------------------------------------------------------
      Transition Moments                    Spin forbidden
      Oscillator Strength                   Spin forbidden
- 
-     Occ.    5  b3u ---  Virt.   10  b1u  0.99297 X
-     Occ.    6  b2u ---  Virt.   10  b1u -0.05576 X
-     Occ.    7  ag  ---  Virt.   17  b2g -0.09952 X
- 
+
+     Occ.    5  b3u ---  Virt.   10  b1u  0.99517 X
+     Occ.    7  ag  ---  Virt.   17  b2g -0.09375 X
+
               Target root =      1
           Target symmetry = none
-      Ground state energy =   -109.570921016874
-        Excitation energy =      0.277217990247
-     Excited state energy =   -109.293703026627
- 
-  stored tddft:energy    -109.2937030266274     
-
- Task  times  cpu:      252.2s     wall:      291.7s
- 
- 
+      Ground state energy =   -109.570924062265
+        Excitation energy =      0.277219755450
+     Excited state energy =   -109.293704306815
+
+  stored tddft:energy   -109.29370430681547     
+
+ Task  times  cpu:       70.2s     wall:       70.2s
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -1591,19 +1595,19 @@
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 2902     2902     7.80e+05 3.33e+05 6.25e+04 1380        0      505     
-number of processes/call 1.03e+13 1.63e+13 8.53e+12 0.00e+00 0.00e+00
-bytes total:             1.51e+09 2.17e+08 4.84e+08 1.13e+04 0.00e+00 4.04e+03
-bytes remote:            8.17e+07 1.18e+07 3.08e+08 -2.15e+04 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 25382384 bytes
- 
+calls: 2992     2984     1.11e+06 4.58e+05 1.32e+05 1532        0      593     
+number of processes/call 4.34e+12 -4.00e+12 -4.16e+12 0.00e+00 0.00e+00
+bytes total:             2.72e+09 3.75e+08 1.00e+09 1.64e+04 0.00e+00 4.74e+03
+bytes remote:            7.83e+07 1.34e+07 5.07e+08 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 37514624 bytes
+
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 117, address 0xdd983b0:
+heap block 'gridpts', handle 88, address 0x7fbb464044b0:
 	type of elements:		double precision
-	number of elements:		129792186
-	address of client space:	0xdd98440
-	index for client space:		21807737
-	total number of bytes:		1038337640
+	number of elements:		6291456
+	address of client space:	0x7fbb46404540
+	index for client space:		17554701759381
+	total number of bytes:		50331800
 MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
 MA usage statistics:
 
@@ -1611,26 +1615,44 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         1	         0
-	maximum number of blocks	        22	        53
-	current total bytes		1038337640	         0
-	maximum total bytes		1039043488	  22512392
-	maximum total K-bytes		   1039044	     22513
-	maximum total M-bytes		      1040	        23
- 
- 
+	maximum number of blocks	        22	        60
+	current total bytes		  50331800	         0
+	maximum total bytes		  51922504	  22512360
+	maximum total K-bytes		     51923	     22513
+	maximum total M-bytes		        52	        23
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
      E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
@@ -1652,11 +1674,5 @@ MA usage statistics:
         R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
-       Aggregate GFloating-point ops:   245.7    
-        Aggregate GFLOPS (Real_time):  0.8421    
-        Aggregate GFLOPS (Proc_time):  0.9736    
-                    Average   GFLOPS:  0.2807    
-                    Max       GFLOPS:  0.5580    
-                    Min       GFLOPS:  4.9579E-02
-
- Total times  cpu:      252.2s     wall:      291.7s
+
+ Total times  cpu:       70.2s     wall:       70.2s
diff --git a/QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.nw b/QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.nw
new file mode 100644
index 00000000000..81b048d1a2d
--- /dev/null
+++ b/QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.nw
@@ -0,0 +1,42 @@
+echo
+start ne2p
+
+charge +1
+#table XI of doi:10.1063/1.2834918
+#De=E(X)+E(X+)−E(X2+,Re)
+#627.51*(257.202689445028-128.163843993850-128.952762940824)=54.0
+
+
+geometry ne 
+ne 0.   0.  0.
+end
+geometry ne2 
+ne 0.   0.9 0.
+ne 0.  -0.9 0.
+end
+
+basis "ao basis" spherical
+* library aug-cc-pvqz
+end
+
+set geometry ne2
+dft
+mult 2
+xc wb97x
+grid xfine
+convergence energy 1d-9
+noprint "final vectors analysis" multipole
+end
+task dft optimize
+
+set geometry ne
+dft
+mult 2
+end
+task dft
+
+charge 0
+dft
+mult 1
+end
+task dft
diff --git a/QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.out b/QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.out
new file mode 100644
index 00000000000..9daed140910
--- /dev/null
+++ b/QA/tests/dft_ne2p_wb97x/dft_ne2p_wb97x.out
@@ -0,0 +1,2641 @@
+ argument  1 = ne2p.nw
+  NWChem w/ OpenMP: maximum threads =    1
+ 
+
+
+============================== echo of input deck ==============================
+echo
+start ne2p
+
+charge +1
+#table XI of doi:10.1063/1.2834918
+#De=E(X)+E(X+)−E(X2+,Re)
+#
+
+
+geometry ne
+ne 0.   0.  0.
+end
+geometry ne2
+ne 0.   0.9 0.
+ne 0.  -0.9 0.
+end
+
+basis "ao basis" spherical
+* library aug-cc-pvqz
+end
+
+set geometry ne2
+dft
+mult 2
+xc wb97x
+grid xfine
+convergence energy 1d-9
+noprint "final vectors analysis" multipole
+end
+task dft optimize
+
+set geometry ne
+dft
+mult 2
+end
+task dft
+
+charge 0
+dft
+mult 1
+end
+task dft
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = t26.emsl.pnl.gov
+    program         = ../bin/LINUX64/nwchem
+    date            = Tue Jun  8 23:20:16 2021
+
+    compiled        = Tue_Jun_08_23:04:18_2021
+    source          = /home/edo/tahoma/nwchem-ompi
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-2392-ge887fb6
+    ga revision     = v5.7.2-379-ge5b24ca
+    use scalapack   = T
+    input           = ne2p.nw
+    prefix          = ne2p.
+    data base       = /dev/shm/ne2p.db
+    status          = startup
+    nproc           =       36
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   13107194 doubles =    100.0 Mbytes
+    stack    =   13107199 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428793 doubles =    400.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = /dev/shm
+  0 scratch   = /dev/shm
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+
+ Scaling coordinates for geometry "ne" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ 
+ 
+                                Geometry "ne" -> ""
+                                -------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ne                  10.0000     0.00000000     0.00000000     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ne                19.992440
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+            XYZ format geometry
+            -------------------
+     1
+ ne
+ ne                    0.00000000     0.00000000     0.00000000
+ 
+
+ Scaling coordinates for geometry "ne2" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ ORDER OF PRIMARY AXIS IS BEING SET TO 4
+ D4H symmetry detected
+
+          ------
+          auto-z
+          ------
+     1 autoz failed with cvr_scaling = 1.2 changing to 1.3
+     2 autoz failed with cvr_scaling = 1.3 changing to 1.4
+     3 autoz failed with cvr_scaling = 1.4 changing to 1.5
+     4 autoz failed with cvr_scaling = 1.5 changing to 1.6
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                              Geometry "ne2" -> "  "
+                              ----------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ne                  10.0000     0.00000000     0.00000000     0.90000000
+    2 ne                  10.0000     0.00000000     0.00000000    -0.90000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ne                19.992440
+ 
+
+ Effective nuclear repulsion energy (a.u.)      29.3987360555
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.80000
+ 
+ 
+            XYZ format geometry
+            -------------------
+     2
+ ne2
+ ne                    0.00000000     0.00000000     0.90000000
+ ne                    0.00000000     0.00000000    -0.90000000
+ 
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvqz                 on all atoms 
+
+
+ 
+ 
+                           NWChem Geometry Optimization
+                           ----------------------------
+ 
+ 
+  no constraints, skipping   0.000000000000000E+000
+ maximum gradient threshold         (gmax) =   0.000450
+ rms gradient threshold             (grms) =   0.000300
+ maximum cartesian step threshold   (xmax) =   0.001800
+ rms cartesian step threshold       (xrms) =   0.001200
+ fixed trust radius                (trust) =   0.300000
+ maximum step size to saddle      (sadstp) =   0.100000
+ energy precision                  (eprec) =   5.0D-06
+ maximum number of steps          (nptopt) =   20
+ initial hessian option           (inhess) =    0
+ line search option               (linopt) =    1
+ hessian update option            (modupd) =    1
+ saddle point option              (modsad) =    0
+ initial eigen-mode to follow     (moddir) =    0
+ initial variable to follow       (vardir) =    0
+ follow first negative mode     (firstneg) =    T
+ apply conjugacy                    (opcg) =    F
+ source of zmatrix                         =   autoz   
+
+
+          -------------------
+          Energy Minimization
+          -------------------
+
+ 
+ Names of Z-matrix variables 
+    1         
+ 
+ Variables with the same non-blank name are constrained to be equal
+ 
+ 
+ Using diagonal initial Hessian 
+ Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10
+
+          --------
+          Step   0
+          --------
+ 
+ 
+                           Geometry "geometry" -> "ne2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ne                  10.0000     0.00000000     0.00000000     0.90000000
+    2 ne                  10.0000     0.00000000     0.00000000    -0.90000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ne                19.992440
+ 
+
+ Effective nuclear repulsion energy (a.u.)      29.3987360555
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  ne (Neon)
+  ---------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  9.99200000E+04  0.000086
+  1 S  1.49600000E+04  0.000669
+  1 S  3.39900000E+03  0.003518
+  1 S  9.58900000E+02  0.014667
+  1 S  3.11200000E+02  0.050962
+  1 S  1.11700000E+02  0.143744
+  1 S  4.33200000E+01  0.304562
+  1 S  1.78000000E+01  0.400105
+  1 S  7.50300000E+00  0.218644
+ 
+  2 S  9.99200000E+04 -0.000020
+  2 S  1.49600000E+04 -0.000158
+  2 S  3.39900000E+03 -0.000824
+  2 S  9.58900000E+02 -0.003500
+  2 S  3.11200000E+02 -0.012233
+  2 S  1.11700000E+02 -0.037017
+  2 S  4.33200000E+01 -0.086113
+  2 S  1.78000000E+01 -0.158381
+  2 S  7.50300000E+00 -0.114288
+ 
+  3 S  2.33700000E+00  1.000000
+ 
+  4 S  9.00100000E-01  1.000000
+ 
+  5 S  3.30100000E-01  1.000000
+ 
+  6 S  1.05400000E-01  1.000000
+ 
+  7 P  9.96800000E+01  0.006566
+  7 P  2.31500000E+01  0.045979
+  7 P  7.10800000E+00  0.173419
+ 
+  8 P  2.44100000E+00  1.000000
+ 
+  9 P  8.33900000E-01  1.000000
+ 
+ 10 P  2.66200000E-01  1.000000
+ 
+ 11 P  8.17800000E-02  1.000000
+ 
+ 12 D  6.47100000E+00  1.000000
+ 
+ 13 D  2.21300000E+00  1.000000
+ 
+ 14 D  7.47000000E-01  1.000000
+ 
+ 15 D  2.73000000E-01  1.000000
+ 
+ 16 F  4.65700000E+00  1.000000
+ 
+ 17 F  1.52400000E+00  1.000000
+ 
+ 18 F  6.89000000E-01  1.000000
+ 
+ 19 G  2.98300000E+00  1.000000
+ 
+ 20 G  1.22400000E+00  1.000000
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        22
+        a1u         2
+        a2g         2
+        a2u        22
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         38
+        eu         38
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+  tol_rho modified to match energy
+  convergence criterion.
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                       wb97x  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                         wb97x Exchange Functional  1.000          
+                      wb97x Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:        -257.08751146
+
+ Renormalizing density from      20.00 to     19
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -249.349641
+ 1-e energy   =    -402.738947
+ 2-e energy   =     123.990570
+ HOMO         =      -1.371529
+ LUMO         =      -0.085748
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+
+ !! scf_movecs_sym_adapt:   44 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   42 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 a1g     
+     6 eu          7 eu          8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+
+ !! scf_movecs_sym_adapt:   44 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   42 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 a1g     
+     6 eu          7 eu          8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+   Time after variat. SCF:      0.5
+   Time prior to 1st pass:      0.5
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.11            13105434
+          Stack Space remaining (MW):       13.11            13105820
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -257.1651760731 -2.87D+02  7.84D-04  2.59D-01     1.4
+                                                     9.34D-04  2.69D-01
+ d= 0,ls=0.0,diis     2   -257.1884433662 -2.33D-02  3.43D-04  9.61D-02     2.6
+                                                     2.92D-04  7.43D-02
+ d= 0,ls=0.0,diis     3   -257.2024539104 -1.40D-02  2.35D-05  5.48D-04     4.4
+                                                     5.00D-05  1.16D-03
+ d= 0,ls=0.0,diis     4   -257.2026439467 -1.90D-04  8.21D-06  1.41D-05     6.3
+                                                     6.54D-06  4.36D-06
+ d= 0,ls=0.0,diis     5   -257.2026479924 -4.05D-06  6.67D-07  1.05D-07     8.2
+                                                     8.98D-07  2.87D-07
+ d= 0,ls=0.0,diis     6   -257.2026480593 -6.69D-08  1.75D-07  9.41D-09    10.1
+                                                     2.02D-07  1.18D-08
+ d= 0,ls=0.0,diis     7   -257.2026480627 -3.38D-09  2.71D-08  1.52D-10    11.9
+                                                     2.77D-08  7.60D-11
+ d= 0,ls=0.0,diis     8   -257.2026480627 -6.20D-11  3.82D-09  2.05D-12    13.7
+                                                     3.76D-09  1.00D-12
+
+
+         Total DFT energy =     -257.202648062730
+      One electron energy =     -413.719169771965
+           Coulomb energy =      151.565827855261
+    Exchange-Corr. energy =      -24.448042201565
+ Nuclear repulsion energy =       29.398736055539
+
+ Numeric. integr. density =       18.999999999242
+
+     Total iterative time =     13.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               3.0          3.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               3.0          2.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                2.0          2.0
+                     eu                2.0          2.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      2      1      3      4      9      6      5     10      8      7
+ overlap   1.000  1.000  1.000  1.000  0.999  0.929  0.929  0.999  0.819  0.819
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     17     16     18     19     20
+ overlap   1.000  1.000  0.847  0.847  1.000  0.967  0.967  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     22     21     25     23     24     28     27     26     29     30
+ overlap   0.945  0.945  0.999  1.000  1.000  0.981  0.929  0.929  0.821  0.821
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     36     37     38     39     40
+ overlap   0.981  0.803  0.803  1.000  1.000  1.000  1.000  0.735  0.735  0.998
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     43     42     44     45     49     48     46     47     50
+ overlap   0.998  0.998  0.998  1.000  1.000  0.873  0.873  0.845  0.845  1.000
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     51     52     53     54     56     55     57     58     59     60
+ overlap   0.814  0.814  0.801  0.801  1.000  1.000  1.000  0.729  0.729  0.999
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     62     61     63     64     65     66     67     68     69     71
+ overlap   0.754  0.754  0.979  0.979  0.999  1.000  0.844  0.844  1.000  1.000
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     70     73     72     74     75     76     77     78     79     80
+ overlap   1.000  0.994  0.994  1.000  1.000  1.000  1.000  0.743  0.743  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     85     84     86     87     88     91     90
+ overlap   1.000  1.000  1.000  0.720  0.720  1.000  0.805  0.805  1.000  1.000
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     89     93     92     95     94     99     98     97     96    100
+ overlap   1.000  1.000  1.000  1.000  1.000  0.749  0.749  0.967  0.967  0.960
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    101    102    103    104    106    105    107    109    108    110
+ overlap   0.960  1.000  0.817  0.817  1.000  1.000  1.000  0.771  0.771  1.000
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    112    111    113    114    115    116    117    118    119    120
+ overlap   0.961  0.961  0.867  0.867  1.000  1.000  1.000  1.000  0.997  0.997
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    121    122    124    123    126    125    127    128    129    130
+ overlap   0.862  0.862  1.000  1.000  1.000  1.000  0.961  0.961  1.000  1.000
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    131    132    133    134    135    136    137    138    139    140
+ overlap   1.000  1.000  0.971  0.971  1.000  1.000  0.819  0.819  0.750  0.750
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    141    142    143    144    145    146    147    151    150    154
+ overlap   0.925  0.925  1.000  1.000  1.000  0.936  0.936  0.959  0.959  0.992
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    148    149    152    153    155    156    157    158    159    160
+ overlap   1.000  1.000  1.000  1.000  0.992  0.965  0.965  1.000  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7530 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         115.658748167194           0.000000000000           0.000000000000
+           0.000000000000         115.658748167194           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                       wb97x  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                         wb97x Exchange Functional  1.000          
+                      wb97x Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 ne      0.000000   0.000000   1.700753    0.000000   0.000000   0.002665
+   2 ne      0.000000   0.000000  -1.700753    0.000000  -0.000000  -0.002665
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.02   |       3.36   |
+                 ----------------------------------------
+                 |  WALL  |       0.02   |       3.36   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@    0    -257.20264806  0.0D+00  0.00266  0.00266  0.00000  0.00000     17.5
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.80000    0.00266
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        22
+        a1u         2
+        a2g         2
+        a2u        22
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         38
+        eu         38
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                       wb97x  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                         wb97x Exchange Functional  1.000          
+                      wb97x Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a1g         4 a2u         5 a1g     
+     6 eu          7 eu          8 a2u         9 eg         10 eg      
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 eg          8 eg          9 a1g        10 a2u     
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+   Time after variat. SCF:     17.8
+   Time prior to 1st pass:     17.8
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.11            13105434
+          Stack Space remaining (MW):       13.11            13105820
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -257.2026797787 -2.87D+02  6.56D-06  1.83D-05    19.6
+                                                     6.39D-06  1.73D-05
+ d= 0,ls=0.0,diis     2   -257.2026823585 -2.58D-06  8.80D-07  1.54D-07    21.5
+                                                     1.15D-06  2.30D-07
+ d= 0,ls=0.0,diis     3   -257.2026824324 -7.40D-08  2.28D-07  4.36D-08    23.4
+                                                     2.23D-07  3.23D-08
+ d= 0,ls=0.0,diis     4   -257.2026824400 -7.53D-09  7.41D-08  1.99D-09    25.2
+                                                     9.82D-08  2.10D-09
+ d= 0,ls=0.0,diis     5   -257.2026824406 -6.78D-10  1.29D-08  1.18D-10    27.1
+                                                     2.34D-08  1.72D-10
+
+
+         Total DFT energy =     -257.202682440636
+      One electron energy =     -414.021100647133
+           Coulomb energy =      151.711940011831
+    Exchange-Corr. energy =      -24.449511865228
+ Nuclear repulsion energy =       29.555990059893
+
+ Numeric. integr. density =       18.999999999915
+
+     Total iterative time =      9.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               3.0          3.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               3.0          2.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                2.0          2.0
+                     eu                2.0          2.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      2      1      3      4      7      6      5     10      9      8
+ overlap   1.000  1.000  1.000  1.000  0.999  0.875  0.875  0.999  0.969  0.969
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     17     16     18     19     20
+ overlap   1.000  1.000  0.937  0.937  1.000  0.974  0.974  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     25     23     24     28     26     27     29     30
+ overlap   0.969  0.969  0.999  1.000  1.000  0.979  0.959  0.959  0.936  0.936
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     36     37     38     39     40
+ overlap   0.980  0.967  0.967  1.000  1.000  1.000  1.000  0.819  0.819  0.999
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     43     42     44     45     48     49     47     46     50
+ overlap   0.999  0.999  0.999  1.000  1.000  0.962  0.962  0.982  0.982  1.000
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     52     51     53     54     55     56     57     58     59     60
+ overlap   0.974  0.974  0.762  0.762  1.000  1.000  1.000  0.751  0.751  0.999
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     62     61     64     63     65     66     68     67     69     71
+ overlap   0.973  0.973  0.984  0.984  0.999  1.000  0.999  0.999  1.000  1.000
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     70     73     72     74     75     76     77     79     78     80
+ overlap   1.000  0.893  0.893  1.000  1.000  1.000  1.000  0.851  0.851  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     85     84     86     88     87     90     89
+ overlap   1.000  1.000  1.000  0.883  0.883  1.000  0.999  0.999  1.000  1.000
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     91     93     92     95     94     97     96     98     99    101
+ overlap   1.000  1.000  1.000  1.000  1.000  0.859  0.859  0.968  0.968  0.869
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    100    102    104    103    106    105    109    107    108    110
+ overlap   0.869  1.000  0.998  0.998  1.000  1.000  1.000  0.967  0.967  1.000
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    111    112    114    113    115    116    117    118    120    119
+ overlap   0.855  0.855  0.889  0.889  1.000  1.000  1.000  1.000  0.911  0.911
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    122    121    124    123    126    125    128    127    129    130
+ overlap   0.938  0.938  1.000  1.000  1.000  1.000  0.947  0.947  1.000  1.000
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    131    132    134    133    135    136    137    138    139    140
+ overlap   1.000  1.000  0.849  0.849  1.000  1.000  0.868  0.868  0.999  0.999
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    141    142    143    144    145    146    147    150    151    154
+ overlap   0.916  0.916  1.000  1.000  1.000  0.795  0.795  0.855  0.855  0.994
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    148    149    152    153    155    156    157    158    159    160
+ overlap   1.000  1.000  1.000  1.000  0.994  0.962  0.962  1.000  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7530 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         114.431286882053           0.000000000000           0.000000000000
+           0.000000000000         114.431286882053           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ Line search: 
+     step= 1.00 grad=-4.8D-05 hess= 1.4D-05 energy=   -257.202682 mode=downhill
+ new step= 1.74                   predicted energy=   -257.202690
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   1
+          --------
+ 
+ 
+                           Geometry "geometry" -> "ne2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ne                  10.0000     0.00000000     0.00000000     0.89166363
+    2 ne                  10.0000     0.00000000     0.00000000    -0.89166363
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ne                19.992440
+ 
+
+ Effective nuclear repulsion energy (a.u.)      29.6735915952
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        22
+        a1u         2
+        a2g         2
+        a2u        22
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         38
+        eu         38
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                       wb97x  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                         wb97x Exchange Functional  1.000          
+                      wb97x Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a1g         4 a2u         5 a1g     
+     6 eu          7 eu          8 a2u         9 eg         10 eg      
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+   Time after variat. SCF:     27.3
+   Time prior to 1st pass:     27.3
+
+ Grid_pts file          = /dev/shm/ne2p.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      3        Max. recs in file   =     57370
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.07            13068554
+          Stack Space remaining (MW):       13.11            13105820
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -257.2026878837 -2.87D+02  4.96D-06  1.04D-05    29.2
+                                                     4.85D-06  9.86D-06
+ d= 0,ls=0.0,diis     2   -257.2026893568 -1.47D-06  6.66D-07  8.62D-08    31.1
+                                                     8.70D-07  1.30D-07
+ d= 0,ls=0.0,diis     3   -257.2026893991 -4.23D-08  1.71D-07  2.42D-08    33.0
+                                                     1.67D-07  1.78D-08
+ d= 0,ls=0.0,diis     4   -257.2026894033 -4.20D-09  5.60D-08  1.13D-09    34.8
+                                                     7.44D-08  1.20D-09
+ d= 0,ls=0.0,diis     5   -257.2026894037 -3.85D-10  9.72D-09  6.78D-11    36.7
+                                                     1.75D-08  9.78D-11
+
+
+         Total DFT energy =     -257.202689403706
+      One electron energy =     -414.246947167284
+           Coulomb energy =      151.821303037546
+    Exchange-Corr. energy =      -24.450636869175
+ Nuclear repulsion energy =       29.673591595207
+
+ Numeric. integr. density =       19.000000000476
+
+     Total iterative time =      9.4s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               3.0          3.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               3.0          2.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                2.0          2.0
+                     eu                2.0          2.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      2      1      3      4      7      5      6     10      9      8
+ overlap   1.000  1.000  1.000  1.000  0.999  0.730  0.730  0.999  0.995  0.995
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     15     17     16     18     19     20
+ overlap   1.000  1.000  0.821  0.821  1.000  0.972  0.972  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     25     23     24     28     27     26     29     30
+ overlap   0.990  0.990  0.999  1.000  1.000  0.980  0.937  0.937  0.824  0.824
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     33     32     34     35     36     37     38     39     40
+ overlap   0.980  0.828  0.828  1.000  1.000  1.000  1.000  0.770  0.770  0.999
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     43     42     44     45     49     48     47     46     50
+ overlap   0.999  0.999  0.999  1.000  1.000  0.771  0.771  0.802  0.802  1.000
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     51     52     54     53     55     56     57     58     59     60
+ overlap   0.797  0.797  0.794  0.794  1.000  1.000  1.000  0.809  0.809  0.999
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     61     62     64     63     65     66     68     67     69     70
+ overlap   0.884  0.884  0.739  0.739  0.999  1.000  0.853  0.853  1.000  1.000
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     71     73     72     74     75     76     77     79     78     80
+ overlap   1.000  0.727  0.727  1.000  1.000  1.000  1.000  0.739  0.739  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     85     84     86     87     88     90     89
+ overlap   1.000  1.000  1.000  0.742  0.742  1.000  0.875  0.875  1.000  1.000
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     91     93     92     95     94     96     97     99     98    101
+ overlap   1.000  1.000  1.000  1.000  1.000  0.961  0.961  0.782  0.782  0.941
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    100    102    103    104    106    105    109    107    108    110
+ overlap   0.941  1.000  0.826  0.826  1.000  1.000  1.000  0.765  0.765  1.000
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    111    112    114    113    115    116    117    118    120    119
+ overlap   0.960  0.960  0.999  0.999  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    121    122    124    123    126    125    128    127    129    130
+ overlap   0.860  0.860  1.000  1.000  1.000  1.000  0.926  0.926  1.000  1.000
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    131    132    133    134    135    136    138    137    139    140
+ overlap   1.000  1.000  0.996  0.996  1.000  1.000  0.765  0.765  0.728  0.728
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    142    141    143    144    145    146    147    151    150    154
+ overlap   0.709  0.709  1.000  1.000  1.000  0.838  0.838  0.833  0.833  0.995
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    148    149    152    153    155    157    156    158    159    160
+ overlap   1.000  1.000  1.000  1.000  0.995  1.000  1.000  1.000  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7530 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         113.526062571913           0.000000000000           0.000000000000
+           0.000000000000         113.526062571913           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                       wb97x  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                         wb97x Exchange Functional  1.000          
+                      wb97x Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 ne      0.000000   0.000000   1.685000    0.000000   0.000000  -0.000087
+   2 ne      0.000000   0.000000  -1.685000    0.000000   0.000000   0.000087
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       3.43   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       3.43   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    1    -257.20268940 -4.1D-05  0.00009  0.00009  0.00910  0.01575     40.6
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.78333   -0.00009
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        22
+        a1u         2
+        a2g         2
+        a2u        22
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         38
+        eu         38
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                       wb97x  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                         wb97x Exchange Functional  1.000          
+                      wb97x Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a1g         4 a2u         5 a1g     
+     6 eu          7 eu          8 a2u         9 eg         10 eg      
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+   Time after variat. SCF:     40.8
+   Time prior to 1st pass:     40.8
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.11            13105434
+          Stack Space remaining (MW):       13.11            13105820
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -257.2026894365 -2.87D+02  3.73D-07  5.91D-08    42.8
+                                                     3.64D-07  5.58D-08
+ d= 0,ls=0.0,diis     2   -257.2026894448 -8.26D-09  5.02D-08  4.84D-10    44.7
+                                                     6.48D-08  7.15D-10
+ d= 0,ls=0.0,diis     3   -257.2026894450 -2.35D-10  1.27D-08  1.33D-10    46.6
+                                                     1.25D-08  9.92D-11
+
+
+         Total DFT energy =     -257.202689445028
+      One electron energy =     -414.230178411578
+           Coulomb energy =      151.813230346755
+    Exchange-Corr. energy =      -24.450563649557
+ Nuclear repulsion energy =       29.664822269352
+
+ Numeric. integr. density =       19.000000000443
+
+     Total iterative time =      5.8s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               3.0          3.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               3.0          2.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                2.0          2.0
+                     eu                2.0          2.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      2      1      3      4      7      6      5     10      9      8
+ overlap   1.000  1.000  1.000  1.000  0.999  0.903  0.903  0.999  0.766  0.766
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     15     16     17     18     19     20
+ overlap   1.000  1.000  0.780  0.780  1.000  0.748  0.748  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     22     21     25     23     24     28     27     26     30     29
+ overlap   0.996  0.996  0.999  1.000  1.000  0.980  0.992  0.992  0.998  0.998
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     33     32     34     35     36     37     39     38     40
+ overlap   0.980  0.960  0.960  1.000  1.000  1.000  1.000  0.986  0.986  0.999
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     43     42     44     45     49     48     47     46     50
+ overlap   0.999  0.999  0.999  1.000  1.000  0.751  0.751  0.883  0.883  1.000
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     52     51     53     54     55     56     57     58     59     60
+ overlap   0.980  0.980  0.983  0.983  1.000  1.000  1.000  0.986  0.986  0.999
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     61     62     63     64     65     66     67     68     69     70
+ overlap   1.000  1.000  1.000  1.000  0.999  1.000  0.784  0.784  1.000  1.000
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     71     73     72     74     75     76     77     78     79     80
+ overlap   1.000  0.998  0.998  1.000  1.000  1.000  1.000  0.881  0.881  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     84     85     86     87     88     90     89
+ overlap   1.000  1.000  1.000  0.910  0.910  1.000  0.993  0.993  1.000  1.000
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     91     93     92     95     94     96     97     98     99    101
+ overlap   1.000  1.000  1.000  1.000  1.000  0.991  0.991  0.991  0.991  0.992
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    100    102    103    104    106    105    109    107    108    110
+ overlap   0.992  1.000  1.000  1.000  1.000  1.000  1.000  0.957  0.957  1.000
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    112    111    113    114    115    116    117    118    119    120
+ overlap   0.998  0.998  0.997  0.997  1.000  1.000  1.000  1.000  0.997  0.997
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    122    121    124    123    126    125    127    128    129    130
+ overlap   0.931  0.931  1.000  1.000  1.000  1.000  0.958  0.958  1.000  1.000
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    131    132    133    134    135    136    137    138    139    140
+ overlap   1.000  1.000  0.995  0.995  1.000  1.000  0.776  0.776  0.999  0.999
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    141    142    143    144    145    147    146    151    150    154
+ overlap   0.999  0.999  1.000  1.000  1.000  0.850  0.850  0.978  0.978  0.995
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    148    149    152    153    155    156    157    158    159    160
+ overlap   1.000  1.000  1.000  1.000  0.995  0.945  0.945  1.000  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7530 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         113.593192196036           0.000000000000           0.000000000000
+           0.000000000000         113.593192196036           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ Line search: 
+     step= 1.00 grad=-8.7D-08 hess= 4.5D-08 energy=   -257.202689 mode=accept  
+ new step= 1.00                   predicted energy=   -257.202689
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   2
+          --------
+ 
+ 
+                           Geometry "geometry" -> "ne2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ne                  10.0000     0.00000000     0.00000000     0.89192722
+    2 ne                  10.0000     0.00000000     0.00000000    -0.89192722
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ne                19.992440
+ 
+
+ Effective nuclear repulsion energy (a.u.)      29.6648222694
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        22
+        a1u         2
+        a2g         2
+        a2u        22
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         38
+        eu         38
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -257.202689445028
+
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                       wb97x  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                         wb97x Exchange Functional  1.000          
+                      wb97x Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 ne      0.000000   0.000000   1.685498    0.000000   0.000000   0.000004
+   2 ne      0.000000   0.000000  -1.685498    0.000000  -0.000000  -0.000004
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       3.44   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       3.44   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2    -257.20268945 -4.1D-08  0.00000  0.00000  0.00029  0.00050     50.4
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.78385    0.00000
+ 
+
+      ----------------------
+      Optimization converged
+      ----------------------
+
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2    -257.20268945 -4.1D-08  0.00000  0.00000  0.00029  0.00050     50.4
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.78385    0.00000
+ 
+ 
+ 
+                           Geometry "geometry" -> "ne2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ne                  10.0000     0.00000000     0.00000000     0.89192722
+    2 ne                  10.0000     0.00000000     0.00000000    -0.89192722
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ne                19.992440
+ 
+
+ Effective nuclear repulsion energy (a.u.)      29.6648222694
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                Final and change from initial internal coordinates
+                --------------------------------------------------
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value       Change
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.78385   -0.01615
+ 
+
+ Task  times  cpu:       50.2s     wall:       50.4s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     1
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    80
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                       wb97x  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                         wb97x Exchange Functional  1.000          
+                      wb97x Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           6.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ !! nbf/nmo/basis-name mismatch 
+           nbf=  80 nbf_file= 160
+           nmo=  80 nmo_file= 160
+           basis="ao basis" basis_file="ao basis"
+
+  Either an incorrect movecs file was 
+ specified, or linear dependence has changed,
+  or the basis name was changed. 
+
+ Loading old vectors from job with title :
+
+
+
+ 
+  Load of old vectors failed.   Forcing atomic density guess
+ 
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:        -128.54375573
+
+ Renormalizing density from      10.00 to      9
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -120.551990
+ 1-e energy   =    -164.315476
+ 2-e energy   =      43.763486
+ HOMO         =      -1.812004
+ LUMO         =      -0.143690
+ 
+   Time after variat. SCF:     50.6
+   Time prior to 1st pass:     50.6
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.11            13105602
+          Stack Space remaining (MW):       13.11            13106452
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -128.1125755300 -1.28D+02  1.74D-03  4.87D-01    50.8
+                                                     1.94D-03  3.97D-01
+ d= 0,ls=0.0,diis     2   -128.1496001552 -3.70D-02  6.85D-04  1.04D-01    51.1
+                                                     5.87D-04  7.48D-02
+ d= 0,ls=0.0,diis     3   -128.1637104859 -1.41D-02  4.94D-05  6.00D-04    51.6
+                                                     8.36D-05  8.77D-04
+ d= 0,ls=0.0,diis     4   -128.1638426002 -1.32D-04  8.63D-06  5.07D-06    52.2
+                                                     7.56D-06  1.72D-06
+ d= 0,ls=0.0,diis     5   -128.1638439661 -1.37D-06  1.11D-06  3.91D-08    52.7
+                                                     1.23D-06  6.31D-08
+ d= 0,ls=0.0,diis     6   -128.1638439935 -2.74D-08  1.05D-07  4.84D-10    53.2
+                                                     1.46D-07  6.20D-10
+ d= 0,ls=0.0,diis     7   -128.1638439939 -3.62D-10  1.21D-08  1.70D-11    53.7
+                                                     7.94D-08  3.82D-11
+
+
+         Total DFT energy =     -128.163843993850
+      One electron energy =     -175.103643776115
+           Coulomb energy =       58.929671430920
+    Exchange-Corr. energy =      -11.989871648655
+ Nuclear repulsion energy =        0.000000000000
+
+ Numeric. integr. density =        8.999999999998
+
+     Total iterative time =      3.1s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      5      4      3      6      9      7      8     14
+ overlap   1.000  1.000  0.997  1.000  1.000  1.000  0.999  1.000  1.000  1.000
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     10     12     13     17     16     15     18     23     19
+ overlap   0.998  0.998  0.995  0.995  0.997  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     20     22     21     24     25     26     27     28     29     30
+ overlap   1.000  1.000  1.000  1.000  0.998  0.998  1.000  1.000  0.819  0.819
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     33     32     31     34     35     39     38     36     37     40
+ overlap   0.999  1.000  1.000  0.999  1.000  1.000  1.000  0.723  0.723  0.988
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     42     43     48     47     46     45     44     49     51
+ overlap   0.988  0.998  0.998  0.999  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     50     53     52     54     55     58     57     56     67     66
+ overlap   1.000  0.972  0.972  0.959  0.959  1.000  0.999  0.999  1.000  0.995
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     65     62     61     59     60     63     64     74     73     72
+ overlap   0.995  0.720  0.720  0.989  0.989  0.997  0.997  1.000  1.000  1.000
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     69     68     70     71     79     77     78     75     76     80
+ overlap   0.975  0.975  0.733  0.733  1.000  0.983  0.983  0.786  0.786  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7511 (Exact =     0.7500)
+ 
+
+ Task  times  cpu:        3.2s     wall:        3.3s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     1
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    80
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                       wb97x  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                         wb97x Exchange Functional  1.000          
+                      wb97x Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           6.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:     53.8
+   Time prior to 1st pass:     53.8
+
+ Grid_pts file          = /dev/shm/ne2p.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      3        Max. recs in file   =     57370
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.07            13068722
+          Stack Space remaining (MW):       13.11            13106452
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -128.8257876412 -1.29D+02  3.60D-03  5.64D-01    54.4
+                                                     3.06D-03  4.01D-01
+ d= 0,ls=0.0,diis     2   -128.8682754392 -4.25D-02  1.25D-03  4.33D-01    54.8
+                                                     1.34D-03  4.79D-01
+ d= 0,ls=0.0,diis     3   -128.9524229710 -8.41D-02  1.47D-04  4.72D-04    55.2
+                                                     1.47D-04  1.60D-03
+ d= 0,ls=0.0,diis     4   -128.9527489558 -3.26D-04  1.67D-05  5.69D-06    55.4
+                                                     3.15D-05  3.68D-05
+ d= 0,ls=0.0,diis     5   -128.9527620884 -1.31D-05  7.32D-06  2.70D-06    55.6
+                                                     6.07D-06  3.56D-07
+ d= 0,ls=0.0,diis     6   -128.9527629316 -8.43D-07  6.57D-07  4.90D-09    55.7
+                                                     8.75D-07  1.37D-08
+ d= 0,ls=0.0,diis     7   -128.9527629406 -9.06D-09  1.01D-07  2.12D-10    55.9
+                                                     1.42D-07  1.88D-10
+ d= 0,ls=0.0,diis     8   -128.9527629408 -1.86D-10  9.87D-09  3.12D-12    56.0
+                                                     1.69D-08  8.90D-12
+
+
+         Total DFT energy =     -128.952762940824
+      One electron energy =     -182.441139427873
+           Coulomb energy =       65.973281368097
+    Exchange-Corr. energy =      -12.484904881048
+ Nuclear repulsion energy =        0.000000000000
+
+ Numeric. integr. density =        9.999999999926
+
+     Total iterative time =      2.2s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      5      4      3      6      9      8      7     10
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     17     16     15     18     22     23
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     20     19     30     28     29     27     26     24     25
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  0.859  0.859  0.981  0.981
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     33     32     31     34     36     35     38     37     40     39
+ overlap   0.993  0.993  1.000  1.000  0.931  0.931  0.999  0.999  0.999  0.999
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     42     41     43     48     47     46     45     44     49     50
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  0.872  0.872
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     52     51     55     54     53     58     57     56     66     67
+ overlap   0.959  0.959  1.000  1.000  1.000  0.999  0.999  1.000  0.993  0.993
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     65     64     63     62     61     60     59     74     73     72
+ overlap   1.000  1.000  1.000  1.000  0.995  0.995  1.000  0.772  0.772  0.897
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     71     70     69     68     78     79     77     76     75     80
+ overlap   0.897  0.973  0.973  1.000  1.000  1.000  0.999  0.999  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.0000 (Exact =     0.0000)
+ 
+
+ Task  times  cpu:        2.3s     wall:        2.3s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls: 1795     1711     2.59e+04 8542     1573        0        0     1675     
+number of processes/call 1.66e+13 3.01e+13 1.12e+14 0.00e+00 0.00e+00
+bytes total:             4.82e+08 8.07e+07 2.26e+08 0.00e+00 0.00e+00 1.34e+04
+bytes remote:            3.36e+08 2.27e+07 1.88e+08 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 3225600 bytes
+ 
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        23	        58
+	current total bytes		         0	         0
+	maximum total bytes		    319248	  35274072
+	maximum total K-bytes		       320	     35275
+	maximum total M-bytes		         1	        36
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+        J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+     Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       55.8s     wall:       56.1s
diff --git a/QA/tests/dft_s66x8_waterdimer/dft_s66x8_waterdimer.nw b/QA/tests/dft_s66x8_waterdimer/dft_s66x8_waterdimer.nw
new file mode 100644
index 00000000000..5976fb12a1f
--- /dev/null
+++ b/QA/tests/dft_s66x8_waterdimer/dft_s66x8_waterdimer.nw
@@ -0,0 +1,56 @@
+echo
+#DOI: 10.1021/acs.jpca.8b11499
+#627.51*(-152.886721368777+76.438957145617+76.439006310378)=-5.50kcal/mol
+start dft_s66x8_waterdimer
+memory stack 500 mb heap 100 mb global 350 mb
+geometry dimer
+  O   -0.702196054  -0.056060256   0.009942262
+  H   -1.022193224   0.846775782  -0.011488714
+  H    0.257521062   0.042121496   0.005218999
+  O    2.268880784   0.026340101   0.000508029
+  H    2.645502399  -0.412039965   0.766632411
+  H    2.641145101  -0.449872874  -0.744894473
+end  
+
+geometry w1
+  O   -0.702196054  -0.056060256   0.009942262
+  H   -1.022193224   0.846775782  -0.011488714
+  H    0.257521062   0.042121496   0.005218999
+end
+geometry w2
+  O    2.268880784   0.026340101   0.000508029
+  H    2.645502399  -0.412039965   0.766632411
+  H    2.641145101  -0.449872874  -0.744894473
+end
+
+basis "ao basis" spherical
+* library def2-qzvp
+bqO library O def2-qzvp
+bqH library H def2-qzvp
+end
+set grid:eaf_size_in_dbl              16304257
+dft
+direct
+noprint "final vectors analysis" multipole
+grid xfine
+tolerances acccoul 13
+xc revm11
+decomp
+end
+
+set geometry w1
+dft
+vectors input atomic output w1.mos
+end
+task dft 
+set geometry w2
+dft
+vectors input atomic output w2.mos
+end
+task dft 
+
+set geometry dimer
+dft
+vectors input fragment w1.mos w2.mos output dimer.mos
+end
+task dft 
diff --git a/QA/tests/dft_s66x8_waterdimer/dft_s66x8_waterdimer.out b/QA/tests/dft_s66x8_waterdimer/dft_s66x8_waterdimer.out
new file mode 100644
index 00000000000..2834b9c3b7e
--- /dev/null
+++ b/QA/tests/dft_s66x8_waterdimer/dft_s66x8_waterdimer.out
@@ -0,0 +1,1266 @@
+ argument  1 = /Users/edo/nwchem/nwchem/QA/tests/dft_s66x8_waterdimer/dft_s66x8_waterdimer.nw
+
+
+
+============================== echo of input deck ==============================
+echo
+#DOI: 10.1021/acs.jpca.8b11499
+#627.51*(-152.886721368777+76.438957145617+76.439006310378)=-5.50kcal/mol
+start dft_s66x8_waterdimer
+memory stack 500 mb heap 100 mb global 350 mb
+geometry dimer
+  O   -0.702196054  -0.056060256   0.009942262
+  H   -1.022193224   0.846775782  -0.011488714
+  H    0.257521062   0.042121496   0.005218999
+  O    2.268880784   0.026340101   0.000508029
+  H    2.645502399  -0.412039965   0.766632411
+  H    2.641145101  -0.449872874  -0.744894473
+end
+
+geometry w1
+  O   -0.702196054  -0.056060256   0.009942262
+  H   -1.022193224   0.846775782  -0.011488714
+  H    0.257521062   0.042121496   0.005218999
+end
+geometry w2
+  O    2.268880784   0.026340101   0.000508029
+  H    2.645502399  -0.412039965   0.766632411
+  H    2.641145101  -0.449872874  -0.744894473
+end
+
+basis "ao basis" spherical
+* library def2-qzvp
+bqO library O def2-qzvp
+bqH library H def2-qzvp
+end
+set grid:eaf_size_in_dbl              16304257
+dft
+direct
+noprint "final vectors analysis" multipole
+grid xfine
+tolerances acccoul 13
+xc revm11
+decomp
+end
+
+set geometry w1
+dft
+vectors input atomic output w1.mos
+end
+task dft
+set geometry w2
+dft
+vectors input atomic output w2.mos
+end
+task dft
+
+set geometry dimer
+dft
+vectors input fragment w1.mos w2.mos output dimer.mos
+end
+task dft
+================================================================================
+
+
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
+    date            = Fri Jul 30 20:31:55 2021
+
+    compiled        = Fri_Jul_30_20:31:16_2021
+    source          = /Users/edo/nwchem/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-2706-g6b694a93b3
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = /Users/edo/nwchem/nwchem/QA/tests/dft_s66x8_waterdimer/dft_s66x8_waterdimer.nw
+    prefix          = dft_s66x8_waterdimer.
+    data base       = ./dft_s66x8_waterdimer.db
+    status          = startup
+    nproc           =        3
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   26214396 doubles =    200.0 Mbytes
+    stack    =  157286401 doubles =   1200.0 Mbytes
+    global   =   58982400 doubles =    450.0 Mbytes (distinct from heap & stack)
+    total    =  242483197 doubles =   1850.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+ Scaling coordinates for geometry "dimer" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ C1  symmetry detected
+
+          ------
+          auto-z
+          ------
+  autoz: The atoms group into disjoint clusters
+ cluster   1:    1    2    3
+ cluster   2:    4    5    6
+ Connecting clusters   1   2 via atoms    3    4 r = 2.01
+  autoz: regenerating connections with new bonds
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                              Geometry "dimer" -> ""
+                              ----------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.00209578    -1.55411442    -0.06891125
+    2 H                    1.0000     0.02524059    -1.88761902     0.82886255
+    3 H                    1.0000     0.00141225    -0.59597605     0.04368297
+    4 O                    8.0000     0.00175436     1.41539881     0.05818211
+    5 H                    1.0000     0.74370180     1.79695511    -0.41605019
+    6 H                    1.0000    -0.76762325     1.79636480    -0.37066218
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+      H                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)      36.2137646573
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000    -0.0000000000
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       0.95811
+    2 Stretch                  1     3                       0.96474
+    3 Stretch                  3     4                       2.01143
+    4 Stretch                  4     5                       0.95967
+    5 Stretch                  4     6                       0.95968
+    6 Bend                     1     3     4               173.70760
+    7 Bend                     2     1     3               103.66483
+    8 Bend                     3     4     5               113.21297
+    9 Bend                     3     4     6               113.17896
+   10 Bend                     5     4     6               103.95523
+   11 Torsion                  1     3     4     5         -59.07510
+   12 Torsion                  1     3     4     6          58.89916
+   13 Torsion                  2     1     3     4        -179.93246
+
+
+            XYZ format geometry
+            -------------------
+     6
+ dimer
+ O                    -0.00209578    -1.55411442    -0.06891125
+ H                     0.02524059    -1.88761902     0.82886255
+ H                     0.00141225    -0.59597605     0.04368297
+ O                     0.00175436     1.41539881     0.05818211
+ H                     0.74370180     1.79695511    -0.41605019
+ H                    -0.76762325     1.79636480    -0.37066218
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.81056  |     0.95811
+    3 H                |   1 O                |     1.82309  |     0.96474
+    5 H                |   4 O                |     1.81351  |     0.95967
+    6 H                |   4 O                |     1.81353  |     0.95968
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          4
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |   103.66
+    5 H                |   4 O                |   6 H                |   103.96
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          2
+ ==============================================================================
+
+
+
+
+ Scaling coordinates for geometry "w1" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ CS  symmetry detected
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                             Geometry "w1" -> "     "
+                             ------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.11881133     0.00186814     0.00000000
+    2 H                    1.0000     0.48176499     0.74837900     0.00000000
+    3 H                    1.0000     0.46872567    -0.76332411     0.00000000
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+      H                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)       9.1567147923
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     3
+
+      Symmetry unique atoms
+
+     1    2    3
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       0.95811
+    2 Stretch                  1     3                       0.96474
+    3 Bend                     2     1     3               103.66483
+
+
+            XYZ format geometry
+            -------------------
+     3
+ w1
+ O                    -0.11881133     0.00186814     0.00000000
+ H                     0.48176499     0.74837900     0.00000000
+ H                     0.46872567    -0.76332411     0.00000000
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.81056  |     0.95811
+    3 H                |   1 O                |     1.82309  |     0.96474
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          2
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |   103.66
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          1
+ ==============================================================================
+
+
+
+
+ Scaling coordinates for geometry "w2" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ C2V symmetry detected
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                               Geometry "w2" -> "  "
+                               ---------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000    -0.11822605
+    2 H                    1.0000    -0.75600328     0.00000000     0.47290421
+    3 H                    1.0000     0.75600328     0.00000000     0.47290421
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+      H                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)       9.1725918155
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000    -0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     2
+
+      Symmetry unique atoms
+
+     1    2
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       0.95967
+    2 Stretch                  1     3                       0.95967
+    3 Bend                     2     1     3               103.95523
+
+
+            XYZ format geometry
+            -------------------
+     3
+ w2
+ O                     0.00000000     0.00000000    -0.11822605
+ H                    -0.75600328     0.00000000     0.47290421
+ H                     0.75600328     0.00000000     0.47290421
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.81352  |     0.95967
+    3 H                |   1 O                |     1.81352  |     0.95967
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          2
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |   103.96
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          1
+ ==============================================================================
+
+
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqO                       def2-qzvp                17       57   7s4p3d2f1g
+ bqH                       def2-qzvp                10       30   4s3p2d1f
+ *                         def2-qzvp                  on all atoms 
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  bqO
+  ---
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.16506469E+05  0.000040
+  1 S  1.75043497E+04  0.000313
+  1 S  3.99345132E+03  0.001634
+  1 S  1.13300632E+03  0.006828
+  1 S  3.69995696E+02  0.024124
+  1 S  1.33620743E+02  0.072730
+  1 S  5.20356436E+01  0.179344
+  1 S  2.14619393E+01  0.330596
+
+  2 S  8.98350513E+01  0.096469
+  2 S  2.64280108E+01  0.941175
+
+  3 S  9.28228246E+00  1.000000
+
+  4 S  4.09477285E+00  1.000000
+
+  5 S  1.32553491E+00  1.000000
+
+  6 S  5.18772308E-01  1.000000
+
+  7 S  1.97726765E-01  1.000000
+
+  8 P  1.91152558E+02  0.002512
+  8 P  4.52333567E+01  0.020039
+  8 P  1.43534659E+01  0.093609
+  8 P  5.24223718E+00  0.306181
+  8 P  2.07924186E+00  0.678105
+
+  9 P  8.42823714E-01  1.000000
+
+ 10 P  3.36176949E-01  1.000000
+
+ 11 P  1.28639980E-01  1.000000
+
+ 12 D  3.77500000E+00  1.000000
+
+ 13 D  1.30000000E+00  1.000000
+
+ 14 D  4.44000000E-01  1.000000
+
+ 15 F  2.66600000E+00  1.000000
+
+ 16 F  8.59000000E-01  1.000000
+
+ 17 G  1.84600000E+00  1.000000
+
+  bqH
+  ---
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.90691690E+02  0.000708
+  1 S  2.86055320E+01  0.005468
+  1 S  6.50959430E+00  0.027967
+  1 S  1.84124550E+00  0.107645
+
+  2 S  5.98537250E-01  1.000000
+
+  3 S  2.13976240E-01  1.000000
+
+  4 S  8.03162860E-02  1.000000
+
+  5 P  2.29200000E+00  1.000000
+
+  6 P  8.38000000E-01  1.000000
+
+  7 P  2.92000000E-01  1.000000
+
+  8 D  2.06200000E+00  1.000000
+
+  9 D  6.62000000E-01  1.000000
+
+ 10 F  1.39700000E+00  1.000000
+
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.16506469E+05  0.000040
+  1 S  1.75043497E+04  0.000313
+  1 S  3.99345132E+03  0.001634
+  1 S  1.13300632E+03  0.006828
+  1 S  3.69995696E+02  0.024124
+  1 S  1.33620743E+02  0.072730
+  1 S  5.20356436E+01  0.179344
+  1 S  2.14619393E+01  0.330596
+
+  2 S  8.98350513E+01  0.096469
+  2 S  2.64280108E+01  0.941175
+
+  3 S  9.28228246E+00  1.000000
+
+  4 S  4.09477285E+00  1.000000
+
+  5 S  1.32553491E+00  1.000000
+
+  6 S  5.18772308E-01  1.000000
+
+  7 S  1.97726765E-01  1.000000
+
+  8 P  1.91152558E+02  0.002512
+  8 P  4.52333567E+01  0.020039
+  8 P  1.43534659E+01  0.093609
+  8 P  5.24223718E+00  0.306181
+  8 P  2.07924186E+00  0.678105
+
+  9 P  8.42823714E-01  1.000000
+
+ 10 P  3.36176949E-01  1.000000
+
+ 11 P  1.28639980E-01  1.000000
+
+ 12 D  3.77500000E+00  1.000000
+
+ 13 D  1.30000000E+00  1.000000
+
+ 14 D  4.44000000E-01  1.000000
+
+ 15 F  2.66600000E+00  1.000000
+
+ 16 F  8.59000000E-01  1.000000
+
+ 17 G  1.84600000E+00  1.000000
+
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.90691690E+02  0.000708
+  1 S  2.86055320E+01  0.005468
+  1 S  6.50959430E+00  0.027967
+  1 S  1.84124550E+00  0.107645
+
+  2 S  5.98537250E-01  1.000000
+
+  3 S  2.13976240E-01  1.000000
+
+  4 S  8.03162860E-02  1.000000
+
+  5 P  2.29200000E+00  1.000000
+
+  6 P  8.38000000E-01  1.000000
+
+  7 P  2.92000000E-01  1.000000
+
+  8 D  2.06200000E+00  1.000000
+
+  9 D  6.62000000E-01  1.000000
+
+ 10 F  1.39700000E+00  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqO                       def2-qzvp                17       57   7s4p3d2f1g
+ bqH                       def2-qzvp                10       30   4s3p2d1f
+ O                         def2-qzvp                17       57   7s4p3d2f1g
+ H                         def2-qzvp                10       30   4s3p2d1f
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqO                       def2-qzvp                17       57   7s4p3d2f1g
+ bqH                       def2-qzvp                10       30   4s3p2d1f
+ O                         def2-qzvp                17       57   7s4p3d2f1g
+ H                         def2-qzvp                10       30   4s3p2d1f
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a'         77
+        a"         40
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   117
+                     number of shells:    37
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       revM11 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                        revM11 Exchange Functional  1.000          
+                      revM11 Correlation Potential  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.22
+           Beta            :  0.77
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100           7.0      1454
+          H                   0.35      100           8.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-13
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -75.78680694
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -75.944473
+ 1-e energy   =    -121.690241
+ 2-e energy   =      36.589053
+ HOMO         =      -0.479605
+ LUMO         =       0.045637
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a'          2 a"      
+
+  Orbital symmetries:
+
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a"         10 a'      
+    11 a'         12 a'         13 a'         14 a"         15 a"      
+
+   Time after variat. SCF:      0.4
+   Time prior to 1st pass:      0.4
+
+ Grid_pts file          = ./dft_s66x8_waterdimer.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     54        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        9.24             9244732
+          Stack Space remaining (MW):      157.29           157285668
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.3929498754 -8.55D+01  3.83D-03  1.10D+00     6.9
+ d= 0,ls=0.0,diis     2    -76.4149304588 -2.20D-02  1.50D-03  3.22D-01    13.4
+ d= 0,ls=0.0,diis     3    -76.4334343930 -1.85D-02  5.23D-04  7.79D-02    19.9
+ d= 0,ls=0.0,diis     4    -76.4389428146 -5.51D-03  8.14D-05  1.10D-04    26.5
+ d= 0,ls=0.0,diis     5    -76.4389554807 -1.27D-05  2.78D-05  5.04D-06    33.1
+  Resetting Diis
+ d= 0,ls=0.0,diis     6    -76.4389570062 -1.53D-06  7.17D-06  3.39D-07    39.7
+ d= 0,ls=0.0,diis     7    -76.4389571456 -1.39D-07  1.07D-06  1.54D-08    46.3
+
+
+         Total DFT energy =      -76.438957145617
+      One electron energy =     -122.996479366893
+           Coulomb energy =       46.698102216982
+          Exchange energy =       -8.897043524047
+       Correlation energy =       -0.400251263975
+ Nuclear repulsion energy =        9.156714792316
+
+ Numeric. integr. density =       10.000000021153
+
+     Total iterative time =     45.9s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                4.0          4.0
+                     a"                1.0          1.0
+
+
+ center of mass
+ --------------
+ x =  -0.09888471 y =   0.00155482 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.112867460055           0.000000000000           0.000000000000
+           0.000000000000           2.256222980943           0.000000000000
+           0.000000000000           0.000000000000           6.369090440998
+
+ Task  times  cpu:       46.3s     wall:       46.3s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqO                       def2-qzvp                17       57   7s4p3d2f1g
+ bqH                       def2-qzvp                10       30   4s3p2d1f
+ O                         def2-qzvp                17       57   7s4p3d2f1g
+ H                         def2-qzvp                10       30   4s3p2d1f
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1         44
+        a2         17
+        b1         33
+        b2         23
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   117
+                     number of shells:    37
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       revM11 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                        revM11 Exchange Functional  1.000          
+                      revM11 Correlation Potential  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.22
+           Beta            :  0.77
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100           7.0      1454
+          H                   0.35      100           8.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   200
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-13
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -75.78680694
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -75.947570
+ 1-e energy   =    -121.715537
+ 2-e energy   =      36.595376
+ HOMO         =      -0.480145
+ LUMO         =       0.045946
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 b1          4 a1          5 b2      
+     6 a1          7 b1          8 a1          9 b2         10 b1      
+    11 a1         12 b1         13 a1         14 a2         15 b2      
+
+   Time after variat. SCF:     46.6
+   Time prior to 1st pass:     46.6
+
+ Grid_pts file          = ./dft_s66x8_waterdimer.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     36        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        9.47             9465876
+          Stack Space remaining (MW):      157.29           157285668
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.3930911152 -8.56D+01  3.83D-03  1.10D+00    51.2
+ d= 0,ls=0.0,diis     2    -76.4150935883 -2.20D-02  1.50D-03  3.21D-01    55.9
+ d= 0,ls=0.0,diis     3    -76.4335113401 -1.84D-02  5.21D-04  7.76D-02    60.6
+ d= 0,ls=0.0,diis     4    -76.4389920683 -5.48D-03  8.17D-05  1.09D-04    65.4
+ d= 0,ls=0.0,diis     5    -76.4390046552 -1.26D-05  2.80D-05  5.02D-06    70.2
+  Resetting Diis
+ d= 0,ls=0.0,diis     6    -76.4390061722 -1.52D-06  7.21D-06  3.37D-07    75.0
+ d= 0,ls=0.0,diis     7    -76.4390063104 -1.38D-07  1.06D-06  1.53D-08    79.8
+
+
+         Total DFT energy =      -76.439006310378
+      One electron energy =     -123.025141797131
+           Coulomb energy =       46.712516820506
+          Exchange energy =       -8.898672222928
+       Correlation energy =       -0.400300926339
+ Nuclear repulsion energy =        9.172591815513
+
+ Numeric. integr. density =       10.000000027168
+
+     Total iterative time =     33.2s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                3.0          3.0
+                     a2                0.0          0.0
+                     b1                1.0          1.0
+                     b2                1.0          1.0
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =  -0.09839760
+
+ moments of inertia (a.u.)
+ ------------------
+           2.233745910705           0.000000000000           0.000000000000
+           0.000000000000           6.347706752348           0.000000000000
+           0.000000000000           0.000000000000           4.113960841643
+
+ Task  times  cpu:       33.5s     wall:       33.5s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqO                       def2-qzvp                17       57   7s4p3d2f1g
+ bqH                       def2-qzvp                10       30   4s3p2d1f
+ O                         def2-qzvp                17       57   7s4p3d2f1g
+ H                         def2-qzvp                10       30   4s3p2d1f
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   234
+                     number of shells:    74
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                       revM11 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                        revM11 Exchange Functional  1.000          
+                      revM11 Correlation Potential  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.22
+           Beta            :  0.77
+           Gamma           :  0.40
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          11.0      1454
+          H                   0.35      100          12.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-13
+
+
+   Fragment Molecular Orbital Initial Guess
+   ----------------------------------------
+
+ title    
+ basis    ao basis
+ scftype  dft                 
+ nbf         117
+ nsets         1
+ nmo         117
+ nclosed       5
+ nopen         0
+ nvirtual    112
+
+ title    
+ basis    ao basis
+ scftype  dft                 
+ nbf         117
+ nsets         1
+ nmo         117
+ nclosed       5
+ nopen         0
+ nvirtual    112
+
+   Time after variat. SCF:     80.1
+   Time prior to 1st pass:     80.1
+
+ Grid_pts file          = ./dft_s66x8_waterdimer.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =    106        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        8.61             8605444
+          Stack Space remaining (MW):      157.29           157285084
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -149.0440563929 -1.85D+02  1.25D-02  1.48D+01   151.3
+ d= 0,ls=0.0,diis     2   -151.9540611300 -2.91D+00  6.04D-03  1.06D+01   222.2
+ d= 0,ls=0.0,diis     3   -152.7962699072 -8.42D-01  1.64D-03  7.64D-01   292.3
+ d= 0,ls=0.0,diis     4   -152.8815577824 -8.53D-02  8.07D-04  2.20D-02   362.6
+ d= 0,ls=0.0,diis     5   -152.8855700952 -4.01D-03  2.78D-04  8.93D-03   435.4
+ d= 0,ls=0.0,diis     6   -152.8865377367 -9.68D-04  1.55D-04  1.17D-03   507.8
+ d= 0,ls=0.0,diis     7   -152.8867120438 -1.74D-04  3.84D-05  1.79D-05   582.8
+ d= 0,ls=0.0,diis     8   -152.8867208064 -8.76D-06  8.26D-06  1.29D-06   655.7
+ d= 0,ls=0.0,diis     9   -152.8867213688 -5.62D-07  2.22D-06  5.34D-08   730.2
+
+
+         Total DFT energy =     -152.886721368777
+      One electron energy =     -281.802292973638
+           Coulomb energy =      111.308994488122
+          Exchange energy =      -17.803565884912
+       Correlation energy =       -0.803621655665
+ Nuclear repulsion energy =       36.213764657316
+
+ Numeric. integr. density =       20.000000035523
+
+     Total iterative time =    650.2s
+
+
+
+ center of mass
+ --------------
+ x =  -0.00014208 y =  -0.05772536 z =  -0.00446484
+
+ moments of inertia (a.u.)
+ ------------------
+         293.664617653026          -0.000000000000           0.000000000000
+          -0.000000000000           8.174773672993          -0.000000000000
+           0.000000000000          -0.000000000000         293.717861704173
+
+ Task  times  cpu:      650.4s     wall:      650.4s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls:  650      621     5.01e+04 4075     3.14e+04    0        0     3138     
+number of processes/call 1.33e+14 -1.25e+15 2.77e+14 0.00e+00 0.00e+00
+bytes total:             6.79e+08 9.44e+07 4.39e+08 0.00e+00 0.00e+00 2.51e+04
+bytes remote:            1.28e+07 4.23e+06 1.06e+07 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 15769728 bytes
+
+MA_summarize_allocated_blocks: starting scan ...
+heap block 'gridpts', handle 127, address 0x7f8913403730:
+	type of elements:		double precision
+	number of elements:		16304257
+	address of client space:	0x7f89134037c0
+	index for client space:		17527769146357
+	total number of bytes:		130434208
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         1	         0
+	maximum number of blocks	        19	        66
+	current total bytes		 130434208	         0
+	maximum total bytes		 140869392	  38798184
+	maximum total K-bytes		    140870	     38799
+	maximum total M-bytes		       141	        39
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:      730.3s     wall:      730.3s
diff --git a/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw
new file mode 100644
index 00000000000..6d43aa48ee6
--- /dev/null
+++ b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw
@@ -0,0 +1,59 @@
+echo
+start w_dim_s22
+#S22 geometry http://www.begdb.org/index.php?action=oneMolecule&state=show&id=82
+#DOI:10.1021/ct300715s Supp. inform. Table S7
+#627.5*(152.887640305943-76.439682992521-76.4399284507)=5.04
+
+geometry dimer
+ O   -1.551007  -0.114520   0.000000
+ H   -1.934259   0.762503   0.000000
+ H   -0.599677   0.040712   0.000000
+ O    1.350625   0.111469   0.000000
+ H    1.680398  -0.373741  -0.758561
+ H    1.680398  -0.373741   0.758561
+end
+geometry w1@dimg_b
+  O  -1.551007  -0.114520   0.000000
+  H  -1.934259   0.762503   0.000000
+  H  -0.599677   0.040712   0.000000
+bqO   1.350625   0.111469   0.000000
+bqH   1.680398  -0.373741  -0.758561
+bqH   1.680398  -0.373741   0.758561
+end
+geometry w2@dimg_b
+bqO  -1.551007  -0.114520   0.000000
+bqH  -1.934259   0.762503   0.000000
+bqH  -0.599677   0.040712   0.000000
+  O   1.350625   0.111469   0.000000
+  H   1.680398  -0.373741  -0.758561
+  H   1.680398  -0.373741   0.758561
+end
+
+basis spherical
+  * library   6-311++g(3df,3pd)
+bqH library H 6-311++g(3df,3pd)
+bqO library O 6-311++g(3df,3pd)
+end
+
+dft
+ xc wb97x-d3
+ noprint "final vectors analysis" multipole
+end
+
+set geometry dimer
+
+dft;vectors input atomic;end
+
+task dft
+
+set geometry w1@dimg_b
+
+dft;vectors input atomic;end
+
+task dft
+
+set geometry w2@dimg_b
+
+dft;vectors input atomic;end
+
+task dft
diff --git a/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out
new file mode 100644
index 00000000000..50bca864351
--- /dev/null
+++ b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out
@@ -0,0 +1,1396 @@
+ argument  1 = /Users/edo/nwchem/nwchem/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw
+  NWChem w/ OpenMP: maximum threads =    1
+
+
+
+============================== echo of input deck ==============================
+echo
+start w_dim_s22
+#S22 geometry http://www.begdb.org/index.php?action=oneMolecule&state=show&id=82
+#DOI:10.1021/ct300715s Supp. inform. Table S7
+#
+geometry dimer
+ O   -1.551007  -0.114520   0.000000
+ H   -1.934259   0.762503   0.000000
+ H   -0.599677   0.040712   0.000000
+ O    1.350625   0.111469   0.000000
+ H    1.680398  -0.373741  -0.758561
+ H    1.680398  -0.373741   0.758561
+end
+geometry w1@dimg_b
+  O  -1.551007  -0.114520   0.000000
+  H  -1.934259   0.762503   0.000000
+  H  -0.599677   0.040712   0.000000
+bqO   1.350625   0.111469   0.000000
+bqH   1.680398  -0.373741  -0.758561
+bqH   1.680398  -0.373741   0.758561
+end
+geometry w2@dimg_b
+bqO  -1.551007  -0.114520   0.000000
+bqH  -1.934259   0.762503   0.000000
+bqH  -0.599677   0.040712   0.000000
+  O   1.350625   0.111469   0.000000
+  H   1.680398  -0.373741  -0.758561
+  H   1.680398  -0.373741   0.758561
+end
+
+basis spherical
+  * library   6-311++g(3df,3pd)
+bqH library H 6-311++g(3df,3pd)
+bqO library O 6-311++g(3df,3pd)
+end
+
+dft
+ xc wb97x-d3
+# convergence energy 1d-9
+ noprint "final vectors analysis" multipole
+end
+
+set geometry dimer
+dft
+vectors input atomic
+end
+
+task dft
+
+set geometry w1@dimg_b
+
+dft
+vectors input atomic
+end
+
+task dft
+
+set geometry w2@dimg_b
+
+
+task dft
+================================================================================
+
+
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+  NPNPNP                     3
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
+    date            = Wed Jun  9 14:05:00 2021
+
+    compiled        = Wed_Jun_09_13:58:46_2021
+    source          = /Users/edo/nwchem/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-2549-g9f062ecb1
+    ga revision     = v5.7.2-396-gda7a53ff
+    use scalapack   = F
+    input           = /Users/edo/nwchem/nwchem/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw
+    prefix          = w_dim_s22.
+    data base       = ./w_dim_s22.db
+    status          = startup
+    nproc           =        3
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   48716013 doubles =    371.7 Mbytes
+    stack    =   48716011 doubles =    371.7 Mbytes
+    global   =   27837724 doubles =    212.4 Mbytes (distinct from heap & stack)
+    total    =  125269748 doubles =    955.7 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+ Scaling coordinates for geometry "dimer" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ CS  symmetry detected
+
+          ------
+          auto-z
+          ------
+  autoz: The atoms group into disjoint clusters
+ cluster   1:    1    2    3
+ cluster   2:    4    5    6
+ Connecting clusters   1   2 via atoms    3    4 r = 1.95
+  autoz: regenerating connections with new bonds
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                              Geometry "dimer" -> ""
+                              ----------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06693304     1.51516876     0.00000000
+    2 H                    1.0000     0.82206959     1.86974704     0.00000000
+    3 H                    1.0000     0.05733313     0.55930074     0.00000000
+    4 O                    8.0000     0.06473816    -1.39227032     0.00000000
+    5 H                    1.0000    -0.43092185    -1.70611763    -0.75856100
+    6 H                    1.0000    -0.43092185    -1.70611763     0.75856100
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+      H                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)      36.6628506524
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0000000000    -0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+
+      Symmetry unique atoms
+
+     1    2    3    4    5
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       0.95711
+    2 Stretch                  1     3                       0.96391
+    3 Stretch                  3     4                       1.95159
+    4 Stretch                  4     5                       0.95895
+    5 Stretch                  4     6                       0.95895
+    6 Bend                     1     3     4               172.81029
+    7 Bend                     2     1     3               104.33745
+    8 Bend                     3     4     5               108.98479
+    9 Bend                     3     4     6               108.98479
+   10 Bend                     5     4     6               104.56359
+   11 Torsion                  1     3     4     5          56.77574
+   12 Torsion                  1     3     4     6         -56.77574
+   13 Torsion                  2     1     3     4         180.00000
+
+
+            XYZ format geometry
+            -------------------
+     6
+ dimer
+ O                    -0.06693304     1.51516876     0.00000000
+ H                     0.82206959     1.86974704     0.00000000
+ H                     0.05733313     0.55930074     0.00000000
+ O                     0.06473816    -1.39227032     0.00000000
+ H                    -0.43092185    -1.70611763    -0.75856100
+ H                    -0.43092185    -1.70611763     0.75856100
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.80867  |     0.95711
+    3 H                |   1 O                |     1.82153  |     0.96391
+    5 H                |   4 O                |     1.81216  |     0.95895
+    6 H                |   4 O                |     1.81216  |     0.95895
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          4
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |   104.34
+    5 H                |   4 O                |   6 H                |   104.56
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          2
+ ==============================================================================
+
+
+
+
+ Scaling coordinates for geometry "w1@dimg_b" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ CS  symmetry detected
+
+          ------
+          auto-z
+          ------
+  autoz: The atoms group into disjoint clusters
+ cluster   1:    1    2    3
+ cluster   2:    4    5    6
+ Connecting clusters   1   2 via atoms    3    4 r = 1.95
+  autoz: regenerating connections with new bonds
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                          Geometry "w1@dimg_b" -> "     "
+                          -------------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.10727929    -0.04872150     0.00000000
+    2 H                    1.0000     0.73775821    -0.49812451     0.00000000
+    3 H                    1.0000     0.12047610     0.88789648     0.00000000
+    4 bqO                  0.0000     0.34064112     2.82702303     0.00000000
+    5 bqH                  0.0000    -0.11784063     3.19304689    -0.75856100
+    6 bqH                  0.0000    -0.11784063     3.19304689     0.75856100
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+      H                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)       9.1638308457
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+
+      Symmetry unique atoms
+
+     1    2    3    4    5
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       0.95711
+    2 Stretch                  1     3                       0.96391
+    3 Stretch                  3     4                       1.95159
+    4 Stretch                  4     5                       0.95895
+    5 Stretch                  4     6                       0.95895
+    6 Bend                     1     3     4               172.81029
+    7 Bend                     2     1     3               104.33745
+    8 Bend                     3     4     5               108.98479
+    9 Bend                     3     4     6               108.98479
+   10 Bend                     5     4     6               104.56359
+   11 Torsion                  1     3     4     5         -56.77574
+   12 Torsion                  1     3     4     6          56.77574
+   13 Torsion                  2     1     3     4         180.00000
+
+
+            XYZ format geometry
+            -------------------
+     6
+ w1@dimg_b
+ O                    -0.10727929    -0.04872150     0.00000000
+ H                     0.73775821    -0.49812451     0.00000000
+ H                     0.12047610     0.88789648     0.00000000
+ bqO                   0.34064112     2.82702303     0.00000000
+ bqH                  -0.11784063     3.19304689    -0.75856100
+ bqH                  -0.11784063     3.19304689     0.75856100
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.80867  |     0.95711
+    3 H                |   1 O                |     1.82153  |     0.96391
+    4 bqO              |   1 O                |     5.49989  |     2.91042
+    4 bqO              |   3 H                |     3.68796  |     1.95159
+    5 bqH              |   3 H                |     4.60796  |     2.43843
+    5 bqH              |   4 bqO              |     1.81216  |     0.95895
+    6 bqH              |   3 H                |     4.60796  |     2.43843
+    6 bqH              |   4 bqO              |     1.81216  |     0.95895
+    6 bqH              |   5 bqH              |     2.86694  |     1.51712
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          9
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |   104.34
+    2 H                |   1 O                |   4 bqO              |   109.15
+    1 O                |   3 H                |   4 bqO              |   172.81
+    1 O                |   3 H                |   4 bqO              |   172.81
+    1 O                |   3 H                |   5 bqH              |   153.57
+    1 O                |   3 H                |   6 bqH              |   153.57
+    3 H                |   4 bqO              |   5 bqH              |   108.98
+    3 H                |   4 bqO              |   6 bqH              |   108.98
+    5 bqH              |   3 H                |   6 bqH              |    36.25
+    4 bqO              |   3 H                |   1 O                |   172.81
+    1 O                |   4 bqO              |   5 bqH              |   107.67
+    1 O                |   4 bqO              |   6 bqH              |   107.67
+    3 H                |   4 bqO              |   5 bqH              |   108.98
+    3 H                |   4 bqO              |   6 bqH              |   108.98
+    5 bqH              |   4 bqO              |   6 bqH              |   104.56
+    5 bqH              |   4 bqO              |   3 H                |   108.98
+    5 bqH              |   3 H                |   6 bqH              |    36.25
+    5 bqH              |   4 bqO              |   6 bqH              |   104.56
+    6 bqH              |   4 bqO              |   3 H                |   108.98
+    6 bqH              |   3 H                |   5 bqH              |    36.25
+    6 bqH              |   4 bqO              |   5 bqH              |   104.56
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:         21
+ ==============================================================================
+
+
+
+
+ Scaling coordinates for geometry "w2@dimg_b" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ CS  symmetry detected
+
+          ------
+          auto-z
+          ------
+  autoz: The atoms group into disjoint clusters
+ cluster   1:    1    2    3
+ cluster   2:    4    5    6
+ Connecting clusters   1   2 via atoms    3    4 r = 1.95
+  autoz: regenerating connections with new bonds
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                        Geometry "w2@dimg_b" -> "         "
+                        -----------------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 bqO                  0.0000    -0.47083928    -2.93283275     0.00000000
+    2 bqH                  0.0000     0.35604878    -3.41481570     0.00000000
+    3 bqH                  0.0000    -0.20676787    -2.00579875     0.00000000
+    4 O                    8.0000     0.08877481    -0.07672152     0.00000000
+    5 H                    1.0000    -0.35509926     0.30688607    -0.75856100
+    6 H                    1.0000    -0.35509926     0.30688607     0.75856100
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+      H                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)       9.1780396058
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+
+      Symmetry unique atoms
+
+     1    2    3    4    5
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       0.95711
+    2 Stretch                  1     3                       0.96391
+    3 Stretch                  3     4                       1.95159
+    4 Stretch                  4     5                       0.95895
+    5 Stretch                  4     6                       0.95895
+    6 Bend                     1     3     4               172.81029
+    7 Bend                     2     1     3               104.33745
+    8 Bend                     3     4     5               108.98479
+    9 Bend                     3     4     6               108.98479
+   10 Bend                     5     4     6               104.56359
+   11 Torsion                  1     3     4     5         -56.77574
+   12 Torsion                  1     3     4     6          56.77574
+   13 Torsion                  2     1     3     4         180.00000
+
+
+            XYZ format geometry
+            -------------------
+     6
+ w2@dimg_b
+ bqO                  -0.47083928    -2.93283275     0.00000000
+ bqH                   0.35604878    -3.41481570     0.00000000
+ bqH                  -0.20676787    -2.00579875     0.00000000
+ O                     0.08877481    -0.07672152     0.00000000
+ H                    -0.35509926     0.30688607    -0.75856100
+ H                    -0.35509926     0.30688607     0.75856100
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 bqH              |   1 bqO              |     1.80867  |     0.95711
+    3 bqH              |   1 bqO              |     1.82153  |     0.96391
+    3 bqH              |   2 bqH              |     2.86721  |     1.51726
+    4 O                |   1 bqO              |     5.49989  |     2.91042
+    4 O                |   3 bqH              |     3.68796  |     1.95159
+    5 H                |   3 bqH              |     4.60796  |     2.43843
+    5 H                |   4 O                |     1.81216  |     0.95895
+    6 H                |   3 bqH              |     4.60796  |     2.43843
+    6 H                |   4 O                |     1.81216  |     0.95895
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          9
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 bqH              |   1 bqO              |   3 bqH              |   104.34
+    2 bqH              |   1 bqO              |   4 O                |   109.15
+    1 bqO              |   3 bqH              |   4 O                |   172.81
+    2 bqH              |   1 bqO              |   3 bqH              |   104.34
+    3 bqH              |   1 bqO              |   2 bqH              |   104.34
+    1 bqO              |   3 bqH              |   4 O                |   172.81
+    1 bqO              |   3 bqH              |   5 H                |   153.57
+    1 bqO              |   3 bqH              |   6 H                |   153.57
+    2 bqH              |   3 bqH              |   4 O                |   149.52
+    2 bqH              |   3 bqH              |   5 H                |   154.60
+    2 bqH              |   3 bqH              |   6 H                |   154.60
+    3 bqH              |   4 O                |   5 H                |   108.98
+    3 bqH              |   4 O                |   6 H                |   108.98
+    5 H                |   3 bqH              |   6 H                |    36.25
+    4 O                |   3 bqH              |   1 bqO              |   172.81
+    1 bqO              |   4 O                |   5 H                |   107.67
+    1 bqO              |   4 O                |   6 H                |   107.67
+    3 bqH              |   4 O                |   5 H                |   108.98
+    3 bqH              |   4 O                |   6 H                |   108.98
+    5 H                |   4 O                |   6 H                |   104.56
+    5 H                |   4 O                |   3 bqH              |   108.98
+    6 H                |   4 O                |   3 bqH              |   108.98
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:         22
+ ==============================================================================
+
+
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                   6-311++g(3df,3pd)             8       18   4s3p1d
+ bqO                   6-311++g(3df,3pd)            13       39   5s4p3d1f
+ *                     6-311++g(3df,3pd)              on all atoms 
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  bqH
+  ---
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  3.38650000E+01  0.025494
+  1 S  5.09479000E+00  0.190373
+  1 S  1.15879000E+00  0.852161
+
+  2 S  3.25840000E-01  1.000000
+
+  3 S  1.02741000E-01  1.000000
+
+  4 S  3.60000000E-02  1.000000
+
+  5 P  3.00000000E+00  1.000000
+
+  6 P  7.50000000E-01  1.000000
+
+  7 P  1.87500000E-01  1.000000
+
+  8 D  1.00000000E+00  1.000000
+
+  bqO
+  ---
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  8.58850000E+03  0.001895
+  1 S  1.29723000E+03  0.014386
+  1 S  2.99296000E+02  0.070732
+  1 S  8.73771000E+01  0.240001
+  1 S  2.56789000E+01  0.594797
+  1 S  3.74004000E+00  0.280802
+
+  2 S  4.21175000E+01  0.113889
+  2 S  9.62837000E+00  0.920811
+  2 S  2.85332000E+00 -0.003274
+
+  3 P  4.21175000E+01  0.036511
+  3 P  9.62837000E+00  0.237153
+  3 P  2.85332000E+00  0.819702
+
+  4 S  9.05661000E-01  1.000000
+
+  5 P  9.05661000E-01  1.000000
+
+  6 S  2.55611000E-01  1.000000
+
+  7 P  2.55611000E-01  1.000000
+
+  8 S  8.45000000E-02  1.000000
+
+  9 P  8.45000000E-02  1.000000
+
+ 10 D  5.16000000E+00  1.000000
+
+ 11 D  1.29200000E+00  1.000000
+
+ 12 D  3.22500000E-01  1.000000
+
+ 13 F  1.40000000E+00  1.000000
+
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  8.58850000E+03  0.001895
+  1 S  1.29723000E+03  0.014386
+  1 S  2.99296000E+02  0.070732
+  1 S  8.73771000E+01  0.240001
+  1 S  2.56789000E+01  0.594797
+  1 S  3.74004000E+00  0.280802
+
+  2 S  4.21175000E+01  0.113889
+  2 S  9.62837000E+00  0.920811
+  2 S  2.85332000E+00 -0.003274
+
+  3 P  4.21175000E+01  0.036511
+  3 P  9.62837000E+00  0.237153
+  3 P  2.85332000E+00  0.819702
+
+  4 S  9.05661000E-01  1.000000
+
+  5 P  9.05661000E-01  1.000000
+
+  6 S  2.55611000E-01  1.000000
+
+  7 P  2.55611000E-01  1.000000
+
+  8 S  8.45000000E-02  1.000000
+
+  9 P  8.45000000E-02  1.000000
+
+ 10 D  5.16000000E+00  1.000000
+
+ 11 D  1.29200000E+00  1.000000
+
+ 12 D  3.22500000E-01  1.000000
+
+ 13 F  1.40000000E+00  1.000000
+
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  3.38650000E+01  0.025494
+  1 S  5.09479000E+00  0.190373
+  1 S  1.15879000E+00  0.852161
+
+  2 S  3.25840000E-01  1.000000
+
+  3 S  1.02741000E-01  1.000000
+
+  4 S  3.60000000E-02  1.000000
+
+  5 P  3.00000000E+00  1.000000
+
+  6 P  7.50000000E-01  1.000000
+
+  7 P  1.87500000E-01  1.000000
+
+  8 D  1.00000000E+00  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                   6-311++g(3df,3pd)             8       18   4s3p1d
+ bqO                   6-311++g(3df,3pd)            13       39   5s4p3d1f
+ O                     6-311++g(3df,3pd)            13       39   5s4p3d1f
+ H                     6-311++g(3df,3pd)             8       18   4s3p1d
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                   6-311++g(3df,3pd)             8       18   4s3p1d
+ bqO                   6-311++g(3df,3pd)            13       39   5s4p3d1f
+ O                     6-311++g(3df,3pd)            13       39   5s4p3d1f
+ H                     6-311++g(3df,3pd)             8       18   4s3p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a'         96
+        a"         54
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   150
+                     number of shells:    58
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                    wb97x-d3  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                      wb97x-d3 Exchange Functional  1.000          
+                   wb97x-d3 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.20
+           Beta            :  0.80
+           Gamma           :  0.25
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49          12.0       434
+          H                   0.35       45          14.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   233
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+      Dispersion Parameters
+      ---------------------
+
+             DFT-D3 Model   
+          s6 scale factor  :        1.000000000000
+          s8 scale factor  :        1.000000000000
+          sr6 scale factor :        1.281000000000
+          sr8 scale factor :        1.094000000000
+              vdW contrib  :       -0.000530605768
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:        -151.55484409
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -151.915633
+ 1-e energy   =    -279.974244
+ 2-e energy   =      91.395761
+ HOMO         =      -0.481725
+ LUMO         =       0.006239
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a'          2 a"      
+
+  Orbital symmetries:
+
+     1 a'          2 a'          3 a'          4 a'          5 a'      
+     6 a"          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a'         18 a"         19 a'         20 a"      
+
+   Time after variat. SCF:      0.5
+   Time prior to 1st pass:      0.6
+
+ Grid_pts file          = ./w_dim_s22.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     14        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       29.16            29156205
+          Stack Space remaining (MW):       48.72            48715068
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8175842204 -1.89D+02  4.05D-03  7.89D-01     6.1
+ d= 0,ls=0.0,diis     2   -152.8447542231 -2.72D-02  1.77D-03  5.49D-01    11.8
+ d= 0,ls=0.0,diis     3   -152.8863763826 -4.16D-02  3.70D-04  1.63D-02    17.8
+ d= 0,ls=0.0,diis     4   -152.8876200218 -1.24D-03  7.23D-05  1.72D-04    23.8
+ d= 0,ls=0.0,diis     5   -152.8876376722 -1.77D-05  2.82D-05  1.98D-05    29.8
+  Resetting Diis
+ d= 0,ls=0.0,diis     6   -152.8876396126 -1.94D-06  1.31D-05  6.62D-06    36.0
+ d= 0,ls=0.0,diis     7   -152.8876403059 -6.93D-07  2.94D-06  6.27D-08    42.2
+
+
+         Total DFT energy =     -152.887640305943
+      One electron energy =     -282.680027430384
+           Coulomb energy =      111.771689313953
+    Exchange-Corr. energy =      -18.641622236194
+ Nuclear repulsion energy =       36.662850652450
+
+    Dispersion correction =       -0.000530605768
+
+ Numeric. integr. density =       20.000006346784
+
+     Total iterative time =     41.6s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+
+
+ center of mass
+ --------------
+ x =  -0.00091338 y =   0.05114317 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         280.557638273506           0.000000000000           0.000000000000
+           0.000000000000           8.417755587399           0.000000000000
+           0.000000000000           0.000000000000         280.691704373237
+
+ Task  times  cpu:       42.1s     wall:       42.1s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                   6-311++g(3df,3pd)             8       18   4s3p1d
+ bqO                   6-311++g(3df,3pd)            13       39   5s4p3d1f
+ O                     6-311++g(3df,3pd)            13       39   5s4p3d1f
+ H                     6-311++g(3df,3pd)             8       18   4s3p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a'         96
+        a"         54
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   150
+                     number of shells:    58
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                    wb97x-d3  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                      wb97x-d3 Exchange Functional  1.000          
+                   wb97x-d3 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.20
+           Beta            :  0.80
+           Gamma           :  0.25
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49          12.0       434
+          H                   0.35       45          14.0       434
+          bqO                 0.60       49          12.0       434
+          bqH                 0.35       45          14.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   233
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+      Dispersion Parameters
+      ---------------------
+
+             DFT-D3 Model   
+          s6 scale factor  :        1.000000000000
+          s8 scale factor  :        1.000000000000
+          sr6 scale factor :        1.281000000000
+          sr8 scale factor :        1.094000000000
+              vdW contrib  :       -0.000001279146
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -75.77742205
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -75.933862
+ 1-e energy   =    -121.658684
+ 2-e energy   =      36.560991
+ HOMO         =      -0.481697
+ LUMO         =       0.013650
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a'          2 a"      
+
+  Orbital symmetries:
+
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a"          9 a'         10 a'      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+
+   Time after variat. SCF:     42.5
+   Time prior to 1st pass:     42.5
+
+ Grid_pts file          = ./w_dim_s22.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     14        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       29.16            29155693
+          Stack Space remaining (MW):       48.72            48715068
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4006233488 -8.56D+01  3.24D-03  4.28D-01    47.6
+ d= 0,ls=0.0,diis     2    -76.4135698492 -1.29D-02  1.43D-03  3.29D-01    52.7
+ d= 0,ls=0.0,diis     3    -76.4390448247 -2.55D-02  2.96D-04  8.26D-03    58.4
+ d= 0,ls=0.0,diis     4    -76.4396725238 -6.28D-04  5.65D-05  9.19D-05    64.1
+ d= 0,ls=0.0,diis     5    -76.4396823097 -9.79D-06  2.57D-05  2.13D-06    69.8
+ d= 0,ls=0.0,diis     6    -76.4396829925 -6.83D-07  5.04D-06  8.08D-08    75.6
+
+
+         Total DFT energy =      -76.439682992521
+      One electron energy =     -123.003443405437
+           Coulomb energy =       46.713717755944
+    Exchange-Corr. energy =       -9.313786909628
+ Nuclear repulsion energy =        9.163830845746
+
+    Dispersion correction =       -0.000001279146
+
+ Numeric. integr. density =       10.000003070304
+
+     Total iterative time =     33.1s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                4.0          4.0
+                     a"                1.0          1.0
+
+
+ center of mass
+ --------------
+ x =  -0.08928678 y =  -0.04055010 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.836301999123           0.704291596138           0.000000000000
+           0.704291596138           2.524921140344           0.000000000000
+           0.000000000000           0.000000000000           6.361223139467
+
+ Task  times  cpu:       33.4s     wall:       33.4s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                   6-311++g(3df,3pd)             8       18   4s3p1d
+ bqO                   6-311++g(3df,3pd)            13       39   5s4p3d1f
+ O                     6-311++g(3df,3pd)            13       39   5s4p3d1f
+ H                     6-311++g(3df,3pd)             8       18   4s3p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a'         96
+        a"         54
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   150
+                     number of shells:    58
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                    wb97x-d3  Method XC Functional
+                     Hartree-Fock (Exact) Exchange  1.000          
+                      wb97x-d3 Exchange Functional  1.000          
+                   wb97x-d3 Correlation Functional  1.000          
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.20
+           Beta            :  0.80
+           Gamma           :  0.25
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60       49          12.0       434
+          bqH                 0.35       45          14.0       434
+          O                   0.60       49          12.0       434
+          H                   0.35       45          14.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   233
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+      Dispersion Parameters
+      ---------------------
+
+             DFT-D3 Model   
+          s6 scale factor  :        1.000000000000
+          s8 scale factor  :        1.000000000000
+          sr6 scale factor :        1.281000000000
+          sr8 scale factor :        1.094000000000
+              vdW contrib  :       -0.000001276465
+
+
+ Loading old vectors from job with title :
+
+
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a'          2 a"      
+
+  Orbital symmetries:
+
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a"          9 a'         10 a'      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+
+   Time after variat. SCF:     75.7
+   Time prior to 1st pass:     75.7
+
+ Grid_pts file          = ./w_dim_s22.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     14        Max. recs in file   = 337750284
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       29.16            29155957
+          Stack Space remaining (MW):       48.72            48715068
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    104.6853366405  9.55D+01  4.89D-02  1.50D+04    81.8
+ Grid integrated density:      10.000016901817
+ Requested integration accuracy:   0.10E-05
+ d= 0,ls=0.0,diis     2    -61.9577146126 -1.67D+02  3.09D-01  2.85D+02    89.1
+ d= 0,ls=0.0,diis     3    -63.7110458580 -1.75D+00  3.07D-01  3.29D+01    96.0
+ d= 0,ls=0.0,diis     4    -73.0457622037 -9.33D+00  1.06D-02  4.68D+01   101.9
+ d= 0,ls=0.0,diis     5    -75.6664395511 -2.62D+00  4.86D-03  8.59D+00   108.2
+ d= 0,ls=0.0,diis     6    -76.3924099871 -7.26D-01  2.99D-03  3.97D-01   114.3
+ d= 0,ls=0.0,diis     7    -76.4386281909 -4.62D-02  6.68D-04  1.44D-02   120.2
+ d= 0,ls=0.0,diis     8    -76.4398791046 -1.25D-03  1.54D-04  3.57D-04   126.0
+ d= 0,ls=0.0,diis     9    -76.4399264871 -4.74D-05  2.78D-05  1.54D-05   131.9
+ d= 0,ls=0.0,diis    10    -76.4399284507 -1.96D-06  8.25D-06  6.73D-07   137.9
+ d= 0,ls=0.0,diis    11    -76.4399285509 -1.00D-07  8.14D-07  7.94D-09   143.7
+
+
+         Total DFT energy =      -76.439928550939
+      One electron energy =     -123.030262902632
+           Coulomb energy =       46.727809986040
+    Exchange-Corr. energy =       -9.315513963651
+ Nuclear repulsion energy =        9.178039605769
+
+    Dispersion correction =       -0.000001276465
+
+ Numeric. integr. density =       10.000002625243
+
+     Total iterative time =     68.0s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                4.0          4.0
+                     a"                1.0          1.0
+
+
+ center of mass
+ --------------
+ x =   0.07388582 y =  -0.06385406 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           5.082524435859           1.088464700340           0.000000000000
+           1.088464700340           5.401312141642           0.000000000000
+           0.000000000000           0.000000000000           2.200147089833
+
+ Task  times  cpu:       68.1s     wall:       68.1s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls:  752      722     6.51e+04 4507     3.75e+04    0        0     5520     
+number of processes/call 1.05e+14 1.22e+15 4.24e+13 0.00e+00 0.00e+00
+bytes total:             4.20e+08 9.53e+07 2.36e+08 0.00e+00 0.00e+00 4.42e+04
+bytes remote:            1.77e+07 7.01e+06 1.24e+07 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 6480000 bytes
+
+MA_summarize_allocated_blocks: starting scan ...
+heap block 'gridpts', handle 87, address 0x7fc035403328:
+	type of elements:		double precision
+	number of elements:		19386343
+	address of client space:	0x7fc035403380
+	index for client space:		17557368179417
+	total number of bytes:		155090840
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         1	         0
+	maximum number of blocks	        19	        58
+	current total bytes		 155090840	         0
+	maximum total bytes		 156479704	  22516408
+	maximum total K-bytes		    156480	     22517
+	maximum total M-bytes		       157	        23
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+        J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+     Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:      143.8s     wall:      143.8s
diff --git a/QA/tests/ducc_be/ducc_be.nw b/QA/tests/ducc_be/ducc_be.nw
index 7ab859caefb..094fbd8e969 100644
--- a/QA/tests/ducc_be/ducc_be.nw
+++ b/QA/tests/ducc_be/ducc_be.nw
@@ -29,5 +29,7 @@ end
 
 set tce:qducc T
 set tce:nactv 7
+set tce:nonhf F
+set tce:ducc_model 3
  
 task tce energy
diff --git a/QA/tests/ducc_be/ducc_be.out b/QA/tests/ducc_be/ducc_be.out
index f06049c9289..c84aaea8405 100644
--- a/QA/tests/ducc_be/ducc_be.out
+++ b/QA/tests/ducc_be/ducc_be.out
@@ -1,5 +1,6 @@
- argument  1 = /home/edo/nwchem/nwchem.oct/QA/tests/ducc_be/ducc_be.nw
- 
+ argument  1 = /Users/edo/nwchem/nwchem/QA/tests/ducc_be/ducc_be.nw
+  NWChem w/ OpenMP: maximum threads =    1
+
 
 
 ============================== echo of input deck ==============================
@@ -34,6 +35,8 @@ end
 
 set tce:qducc T
 set tce:nactv 7
+set tce:nonhf F
+set tce:ducc_model 3
 
 task tce energy
 ================================================================================
@@ -41,26 +44,26 @@ task tce energy
 
                                          
                                          
- 
- 
-             Northwest Computational Chemistry Package (NWChem) 7.0.0
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
              --------------------------------------------------------
- 
- 
+
+
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
- 
-                              Copyright (c) 1994-2019
+
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
- 
+
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
- 
+
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -76,21 +79,21 @@ task tce energy
            Job information
            ---------------
 
-    hostname        = durian
-    program         = /home/edo/nwchem/nwchem.oct/bin/LINUX64/nwchem
-    date            = Mon Oct 28 20:58:53 2019
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
+    date            = Wed Dec  8 16:18:22 2021
 
-    compiled        = Mon_Oct_28_20:58:44_2019
-    source          = /home/edo/nwchem/nwchem.oct
+    compiled        = Wed_Dec_08_16:17:48_2021
+    source          = /Users/edo/nwchem/nwchem-myfork
     nwchem branch   = 7.0.0
-    nwchem revision = nwchem_on_git-1317-gaa6968800
-    ga revision     = 5.7.0
-    use scalapack   = T
-    input           = /home/edo/nwchem/nwchem.oct/QA/tests/ducc_be/ducc_be.nw
+    nwchem revision = nwchem_on_git-3041-g46a87fae1d
+    ga revision     = 5.8.1
+    use scalapack   = F
+    input           = /Users/edo/nwchem/nwchem/QA/tests/ducc_be/ducc_be.nw
     prefix          = Be-REMOVE.
     data base       = ./Be-REMOVE.db
     status          = startup
-    nproc           =        2
+    nproc           =        1
     time left       =     -1s
 
 
@@ -108,37 +111,37 @@ task tce energy
 
            Directory information
            ---------------------
- 
+
   0 permanent = .
   0 scratch   = .
- 
- 
- 
- 
+
+
+
+
                                 NWChem Input Module
                                 -------------------
- 
- 
+
+
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
- 
- 
+
+
                              Geometry "geometry" -> ""
                              -------------------------
- 
+
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
- 
+
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 Be                   4.0000     0.00000000     0.00000000     0.00000000
- 
+
       Atomic Mass 
       ----------- 
- 
+
       Be                 9.012180
- 
+
 
  Effective nuclear repulsion energy (a.u.)       0.0000000000
 
@@ -147,14 +150,14 @@ task tce energy
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.0000000000     0.0000000000
- 
- 
+
+
             XYZ format geometry
             -------------------
      1
  geometry
  Be                    0.00000000     0.00000000     0.00000000
- 
+
 
 
  Summary of "ao basis" -> "" (spherical)
@@ -179,7 +182,7 @@ task tce energy
   1 S  2.91600000E+00  0.427404
   1 S  1.13000000E+00  0.266278
   1 S  1.10100000E-01 -0.007275
- 
+
   2 S  6.86300000E+03 -0.000043
   2 S  1.03000000E+03 -0.000333
   2 S  2.34700000E+02 -0.001736
@@ -189,25 +192,25 @@ task tce energy
   2 S  2.91600000E+00 -0.114556
   2 S  1.13000000E+00 -0.135908
   2 S  1.10100000E-01  0.577441
- 
+
   3 S  2.57700000E-01  1.000000
- 
+
   4 S  4.40900000E-02  1.000000
- 
+
   5 P  7.43600000E+00  0.010736
   5 P  1.57700000E+00  0.062854
   5 P  4.35200000E-01  0.248180
- 
+
   6 P  1.43800000E-01  1.000000
- 
+
   7 P  4.99400000E-02  1.000000
- 
+
   8 D  3.48000000E-01  1.000000
- 
+
   9 D  1.80300000E-01  1.000000
- 
+
  10 F  3.25000000E-01  1.000000
- 
+
 
 
  Summary of "ao basis" -> "ao basis" (spherical)
@@ -219,8 +222,8 @@ task tce energy
 
                                  NWChem SCF Module
                                  -----------------
- 
- 
+
+
 
   ao basis        = "ao basis"
   functions       =    30
@@ -243,7 +246,7 @@ task tce energy
 
 
 
- Forming initial guess at       0.2s
+ Forming initial guess at       0.1s
 
 
  Loading old vectors from job with title :
@@ -251,7 +254,7 @@ task tce energy
 
 
 
- Starting SCF solution at       0.2s
+ Starting SCF solution at       0.1s
 
 
 
@@ -264,6 +267,15 @@ task tce energy
  ----------------------------------------------
 
 
+ #quartets = 1.540D+03 #integrals = 1.511D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./Be-REMOVE.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      6        Max. records in file   = 188969
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
 
        Final RHF  results 
        ------------------ 
@@ -273,7 +285,7 @@ task tce energy
       Two-electron energy =      4.489232585507
  Nuclear repulsion energy =      0.000000000000
 
-        Time for solution =      0.0s
+        Time for solution =      0.1s
 
 
              Final eigenvalues
@@ -292,44 +304,44 @@ task tce energy
    10    0.4725
    11    0.4725
    12    0.4725
- 
+
                        ROHF Final Molecular Orbital Analysis
                        -------------------------------------
- 
+
  Vector    2  Occ=2.000000D+00  E=-3.092544D-01
               MO Center= -1.1D-16, -4.9D-17, -7.5D-17, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      2      0.562664  1 Be s                  4      0.317869  1 Be s          
      3      0.228022  1 Be s          
- 
+
  Vector    3  Occ=0.000000D+00  E= 4.995404D-02
               MO Center=  7.7D-16, -9.7D-16, -1.4D-16, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     12      0.688865  1 Be py                11     -0.469940  1 Be px         
- 
+
  Vector    4  Occ=0.000000D+00  E= 4.995404D-02
               MO Center=  6.9D-16,  5.2D-16, -2.2D-15, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     13      0.798956  1 Be pz                11     -0.200645  1 Be px         
      7      0.165069  1 Be pz         
- 
+
  Vector    5  Occ=0.000000D+00  E= 4.995404D-02
               MO Center= -1.0D-16, -1.0D-16,  1.8D-17, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     11      0.659026  1 Be px                12      0.451724  1 Be py         
     13      0.238847  1 Be pz         
- 
+
  Vector    6  Occ=0.000000D+00  E= 1.856872D-01
               MO Center=  6.9D-17,  1.4D-15,  2.9D-15, r^2= 7.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
      4      1.788766  1 Be s                  2     -1.360123  1 Be s          
      1     -0.421144  1 Be s                  3     -0.408224  1 Be s          
- 
+
  Vector    7  Occ=0.000000D+00  E= 2.529521D-01
               MO Center= -1.1D-16,  1.0D-16,  5.2D-17, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
@@ -338,7 +350,7 @@ task tce energy
      8     -0.527504  1 Be px                 9      0.529897  1 Be py         
     11      0.496263  1 Be px                12     -0.498514  1 Be py         
      7      0.154297  1 Be pz         
- 
+
  Vector    8  Occ=0.000000D+00  E= 2.529521D-01
               MO Center= -1.3D-15, -7.1D-16, -3.2D-16, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
@@ -347,7 +359,7 @@ task tce energy
      9      0.610726  1 Be py                12     -0.574556  1 Be py         
     10      0.222105  1 Be pz                13     -0.208951  1 Be pz         
      5      0.165845  1 Be px         
- 
+
  Vector    9  Occ=0.000000D+00  E= 2.529521D-01
               MO Center=  3.1D-17,  7.6D-18,  1.0D-16, r^2= 5.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
@@ -355,7 +367,7 @@ task tce energy
      9      0.886453  1 Be py                12     -0.833954  1 Be py         
     10     -0.713947  1 Be pz                13      0.671664  1 Be pz         
      8     -0.379548  1 Be px                11      0.357069  1 Be px         
- 
+
  Vector   10  Occ=0.000000D+00  E= 4.725217D-01
               MO Center= -2.5D-16,  1.8D-17, -2.2D-17, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
@@ -363,7 +375,7 @@ task tce energy
     19      1.040459  1 Be d -2              22      0.504357  1 Be d  1       
     20      0.353088  1 Be d -1              23     -0.351762  1 Be d  2       
     14     -0.282401  1 Be d -2       
- 
+
  Vector   11  Occ=0.000000D+00  E= 4.725217D-01
               MO Center=  7.6D-16, -1.7D-16, -2.9D-16, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
@@ -371,28 +383,28 @@ task tce energy
     22      1.082039  1 Be d  1              19     -0.521547  1 Be d -2       
     17     -0.293686  1 Be d  1              23      0.290253  1 Be d  2       
     20      0.279852  1 Be d -1       
- 
+
  Vector   12  Occ=0.000000D+00  E= 4.725217D-01
               MO Center= -8.4D-17, -2.0D-16,  1.4D-16, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     20      1.183881  1 Be d -1              22     -0.407486  1 Be d  1       
     15     -0.321328  1 Be d -1              19     -0.175793  1 Be d -2       
- 
+
  Vector   13  Occ=0.000000D+00  E= 4.725217D-01
               MO Center= -2.9D-16,  1.6D-16,  2.9D-16, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     23      1.138989  1 Be d  2              19      0.394927  1 Be d -2       
     21      0.373546  1 Be d  0              18     -0.309144  1 Be d  2       
- 
+
  Vector   14  Occ=0.000000D+00  E= 4.725217D-01
               MO Center= -2.5D-16, -2.7D-17, -2.1D-16, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
     21      1.201159  1 Be d  0              16     -0.326018  1 Be d  0       
     23     -0.310257  1 Be d  2              19     -0.252878  1 Be d -2       
- 
+
  Vector   15  Occ=0.000000D+00  E= 1.001073D+00
               MO Center= -1.5D-16, -2.5D-16, -5.3D-17, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
@@ -401,7 +413,7 @@ task tce energy
      9     -0.980369  1 Be py                 6      0.892739  1 Be py         
     11      0.467801  1 Be px                12      0.411645  1 Be py         
     10      0.237308  1 Be pz                 7     -0.216096  1 Be pz         
- 
+
 
  center of mass
  --------------
@@ -412,35 +424,38 @@ task tce energy
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
            0.000000000000           0.000000000000           0.000000000000
- 
+
   Mulliken analysis of the total density
   --------------------------------------
 
     Atom       Charge   Shell Charges
  -----------   ------   -------------------------------------------------------
     1 Be   4     4.00   1.98  1.08  0.37  0.57 -0.00  0.00  0.00 -0.00  0.00  0.00
- 
+
        Multipole analysis of the density wrt the origin
        ------------------------------------------------
- 
+
      L   x y z        total         open         nuclear
      -   - - -        -----         ----         -------
      0   0 0 0     -0.000000      0.000000      4.000000
- 
+
      1   1 0 0      0.000000      0.000000      0.000000
      1   0 1 0      0.000000      0.000000      0.000000
      1   0 0 1      0.000000      0.000000      0.000000
- 
+
      2   2 0 0     -5.770232      0.000000      0.000000
      2   1 1 0      0.000000      0.000000      0.000000
      2   1 0 1      0.000000      0.000000      0.000000
      2   0 2 0     -5.770232      0.000000      0.000000
      2   0 1 1     -0.000000      0.000000      0.000000
      2   0 0 2     -5.770232      0.000000      0.000000
- 
+
+
+ Parallel integral file used       1 records with       0 large values
+
                    NWChem Extensible Many-Electron Theory Module
                    ---------------------------------------------
- 
+
               ======================================================
                    This portion of the program was automatically
                   generated by a Tensor Contraction Engine (TCE).
@@ -450,10 +465,10 @@ task tce energy
                       TCE is a product of Battelle and PNNL.
               Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003).
               ======================================================
- 
+
             General Information
             -------------------
-      Number of processors :     2
+      Number of processors :     1
          Wavefunction type : Restricted Hartree-Fock
           No. of electrons :     4
            Alpha electrons :     2
@@ -471,7 +486,7 @@ task tce energy
         Use of symmetry is : off
       Symmetry adaption is : off
          Schwarz screening : 0.10D-09
- 
+
           Correlation Information
           -----------------------
           Calculation type : Coupled-cluster singles & doubles                           
@@ -490,28 +505,29 @@ task tce energy
         EOM-threshold :  0.10D-07
  no EOMCCSD initial starts read in
  TCE RESTART OPTIONS
- READ_INT:    F
- WRITE_INT:   F
- READ_TA:     F
- WRITE_TA:    F
- READ_XA:     F
- WRITE_XA:    F
- READ_IN3:    F
- WRITE_IN3:   F
- SLICE:       F
- D4D5:        F
- quantumc:    F
- qrotation:   F
- qducc:       T
- nacto:                             0
- nrotv:                             0
- nrot:                              0
- 
+ READ_INT:   F
+ WRITE_INT:  F
+ READ_TA:    F
+ WRITE_TA:   F
+ READ_XA:    F
+ WRITE_XA:   F
+ READ_IN3:   F
+ WRITE_IN3:  F
+ SLICE:      F
+ D4D5:       F
+ quantumc:   F
+ qrotation:  F
+ pwtce:      F
+ qducc:      T
+ nacto:                         0
+ nrotv:                         0
+ nrot:                          0
+
             Memory Information
             ------------------
-          Available GA space size is     131071100 doubles
+          Available GA space size is      65535100 doubles
           Available MA space size is     144177324 doubles
- 
+
  Maximum block size        32 doubles
 
  tile_dim =     28
@@ -526,25 +542,34 @@ task tce energy
  Global array virtual files algorithm will be used
 
  Parallel file system coherency ......... OK
- 
+
+ #quartets = 1.540D+03 #integrals = 1.511D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./Be-REMOVE.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      6        Max. records in file   = 188969
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
  Fock matrix recomputed
  1-e file size   =              900
  1-e file name   = ./Be-REMOVE.f1
- Cpu & wall time / sec            0.0            0.0
+ Cpu & wall time / sec            0.1            0.1
  4-electron integrals stored in orbital form
- 
+
  v2    file size   =           665072
  4-index algorithm nr.  13 is used
  imaxsize =       30
  imaxsize ichop =        0
- Cpu & wall time / sec            0.3            0.7
- T1-number-of-tasks                        1
- 
+ Cpu & wall time / sec            0.2            0.2
+ T1-number-of-tasks                    1
+
  t1 file size   =               56
  t1 file name   = ./Be-REMOVE.t1
  t1 file handle =       -998
- T2-number-of-boxes                        2
- 
+ T2-number-of-boxes                    2
+
  t2 file size   =             6272
  t2 file name   = ./Be-REMOVE.t2
  t2 file handle =       -996
@@ -555,29 +580,29 @@ CCSD iterations
 NEW TASK SCHEDULING
 CCSD_T1_NTS --- OK
 CCSD_T2_NTS --- OK
-    1   0.0668702443150  -0.0335558470372     0.0     0.1
-    2   0.0372110975578  -0.0418388016872     0.0     0.1
+    1   0.0668702443150  -0.0335558470372     0.0     0.0
+    2   0.0372110975578  -0.0418388016872     0.0     0.0
     3   0.0213511057548  -0.0457629575382     0.0     0.0
-    4   0.0123202611000  -0.0479046816523     0.0     0.1
-    5   0.0070988666373  -0.0491026638721     0.0     0.1
- MICROCYCLE DIIS UPDATE:                        5                        5
+    4   0.0123202611000  -0.0479046816523     0.0     0.0
+    5   0.0070988666373  -0.0491026638721     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                    5                    5
     6   0.0001335781316  -0.0506914285393     0.0     0.0
-    7   0.0000405132874  -0.0506857656605     0.0     0.1
-    8   0.0000150415858  -0.0506855072022     0.0     0.1
-    9   0.0000060686444  -0.0506853879770     0.0     0.1
-   10   0.0000026098584  -0.0506853750543     0.0     0.2
- MICROCYCLE DIIS UPDATE:                       10                        5
+    7   0.0000405132874  -0.0506857656605     0.0     0.0
+    8   0.0000150415858  -0.0506855072022     0.0     0.0
+    9   0.0000060686444  -0.0506853879770     0.0     0.0
+   10   0.0000026098584  -0.0506853750543     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                   10                    5
    11   0.0000004075942  -0.0506853850931     0.0     0.0
    12   0.0000001648408  -0.0506854237569     0.0     0.0
-   13   0.0000000841754  -0.0506854373959     0.1     0.1
-   14   0.0000000461508  -0.0506854445201     0.0     0.1
-   15   0.0000000257634  -0.0506854483963     0.1     0.2
- MICROCYCLE DIIS UPDATE:                       15                        5
+   13   0.0000000841754  -0.0506854373959     0.0     0.0
+   14   0.0000000461508  -0.0506854445201     0.0     0.0
+   15   0.0000000257634  -0.0506854483963     0.0     0.0
+ MICROCYCLE DIIS UPDATE:                   15                    5
    16   0.0000000023002  -0.0506854533420     0.0     0.0
  -----------------------------------------------------------------
  Iterations converged
  CCSD correlation energy / hartree =        -0.050685453341995
- CCSD total energy / hartree       =       -14.623558921586046
+ CCSD total energy / hartree       =       -14.623558921586049
 
  Singles contributions
 
@@ -594,189 +619,1867 @@ CCSD_T2_NTS --- OK
  doubles norm
 
  Reference string
-   0.9764273302864468      :(1a)+ (2a)+ (1b)+ (2b)+ |0>
+  0.97642733028644679      :(1a)+ (2a)+ (1b)+ (2b)+ |0>
 
  Singles strings
 
  Doubles strings
-  -0.1246189775137026      :(3a)+ (3b)+ (2b)  (2a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
-  -0.1246189775137021      :(4a)+ (4b)+ (2b)  (2a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
-  -0.1246189775137025      :(5a)+ (5b)+ (2b)  (2a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
+ -0.12461897751370296      :(3a)+ (3b)+ (2b)  (2a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
+ -0.12461897751370253      :(4a)+ (4b)+ (2b)  (2a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
+ -0.12461897751370268      :(5a)+ (5b)+ (2b)  (2a)  (1a)+ (2a)+ (1b)+ (2b)+ |0>
  -------------------------------------
- enrep_tce =     0.000000000000000     
+ enrep_tce =    0.0000000000000000     
   EHF(total)         =       -14.57287347
   Shift (HFtot-HFA)  =         0.00000000
  ALL OCCUPIED ORBITALS ARE ACTIVE IN DUCC --> NO SHIFT
- Number of active orbitals                        9
- Number of active alpha electrons                        2
- Number of active beta electrons                        2
-  nos                         4
-  nvs                        56
- noas                         2
- nobs                         2
- nvas                        28
- nvbs                        28
- nactv                         7
- From DUCC CCSD corr. ene.  -5.0685453341994473E-002
+ Number of active orbitals                    9
+ Number of active alpha electrons                    2
+ Number of active beta electrons                    2
+  nos                     4
+  nvs                    56
+ noas                     2
+ nobs                     2
+ nvas                    28
+ nvbs                    28
+ nactv                     7
+ DUCC MODEL =                     3
+ NONHF =  F
+ F-T1 correlation    =   -9.2154912746916177E-015
+ V-T1-T1 correlation =    2.9470248965236614E-005
+ V-T2 correlation    =   -5.0714923590959790E-002
+ Total correlation   =   -5.0685453342003771E-002
+ F-T1(Ext) correlation         =    3.3069585792783160E-017
+ V-T1(Ext)-T1(Ext) correlation =    2.9729443268844807E-007
+ V-T2(Ext) correlation         =   -8.2774381877155512E-003
+ Total Ext correlation         =   -8.2771408932828302E-003
+1-BODY TIME =    0.058 SECONDS.
+  HHHH TIME =    0.051 SECONDS.
+  PPPP TIME =    0.001 SECONDS.
+  HHHP TIME =    0.043 SECONDS.
+  PPPH TIME =    0.025 SECONDS.
+  HPHP TIME =    0.021 SECONDS.
+  HHPP TIME =    0.140 SECONDS.
+ ONE-BODY UNITARY CHECK
+ TWO-BODY UNITARY CHECK
+ TWO-BODY ANTISYMMETRY CHECK
+ TRANSFORMED ~FOCK~ MATRIX
+    1    1        -4.7368642742
+    1    2        -0.0003679496
+    1    6         0.0028144096
+    2    1        -0.0003679496
+    2    2        -0.3133714331
+    2    6         0.0018855723
+    3    3         0.0499965192
+    3    7         0.0001246287
+    3    8        -0.0000112164
+    3    9         0.0001628687
+    4    4         0.0499965192
+    4    7         0.0001615130
+    4    8        -0.0000213776
+    4    9        -0.0001250636
+    5    5         0.0499965192
+    5    7         0.0000237818
+    5    8         0.0002039646
+    5    9        -0.0000041514
+    6    1         0.0028144096
+    6    2         0.0018855723
+    6    6         0.1861045118
+    7    3         0.0001246287
+    7    4         0.0001615130
+    7    5         0.0000237818
+    7    7         0.2532396646
+    8    3        -0.0000112164
+    8    4        -0.0000213776
+    8    5         0.0002039646
+    8    8         0.2532396646
+    9    3         0.0001628687
+    9    4        -0.0001250636
+    9    5        -0.0000041514
+    9    9         0.2532396646
  begin_one_electron_integrals
-1-e int     1    1        -7.9407972530
-1-e int     1    2         0.1961258256
-1-e int     1    6        -0.1285127101
-1-e int     2    1         0.1961258256
-1-e int     2    2        -1.5903712613
-1-e int     2    6         0.3661801447
-1-e int     3    3        -1.0304646277
-1-e int     3    7        -0.2685477134
-1-e int     3    8         0.0241689798
-1-e int     3    9        -0.3509465414
-1-e int     4    4        -1.0304646277
-1-e int     4    7        -0.3480252958
-1-e int     4    8         0.0460639700
-1-e int     4    9         0.2694846804
-1-e int     5    5        -1.0304646277
-1-e int     5    7        -0.0512445895
-1-e int     5    8        -0.4394991012
-1-e int     5    9         0.0089454435
-1-e int     6    1        -0.1285127101
-1-e int     6    2         0.3661801447
-1-e int     6    6        -0.8508547419
-1-e int     7    3        -0.2685477134
-1-e int     7    4        -0.3480252958
-1-e int     7    5        -0.0512445895
-1-e int     7    7        -1.0632112289
-1-e int     8    3         0.0241689798
-1-e int     8    4         0.0460639700
-1-e int     8    5        -0.4394991012
-1-e int     8    8        -1.0632112289
-1-e int     9    3        -0.3509465414
-1-e int     9    4         0.2694846804
-1-e int     9    5         0.0089454435
-1-e int     9    9        -1.0632112289
+    1    1        -7.9407972530
+    1    2         0.1961258256
+    1    6        -0.1285127101
+    2    1         0.1961258256
+    2    2        -1.5903712613
+    2    6         0.3661801447
+    3    3        -1.0304646277
+    3    7        -0.2685477134
+    3    8         0.0241689798
+    3    9        -0.3509465414
+    4    4        -1.0304646277
+    4    7        -0.3480252958
+    4    8         0.0460639700
+    4    9         0.2694846804
+    5    5        -1.0304646277
+    5    7        -0.0512445895
+    5    8        -0.4394991012
+    5    9         0.0089454435
+    6    1        -0.1285127101
+    6    2         0.3661801447
+    6    6        -0.8508547419
+    7    3        -0.2685477134
+    7    4        -0.3480252958
+    7    5        -0.0512445895
+    7    7        -1.0632112289
+    8    3         0.0241689798
+    8    4         0.0460639700
+    8    5        -0.4394991012
+    8    8        -1.0632112289
+    9    3        -0.3509465414
+    9    4         0.2694846804
+    9    5         0.0089454435
+    9    9        -1.0632112289
  end_one_electron_integrals
  begin_two_electron_integrals
     1    1    1    1        2.2669088134
+    1    1    1    2       -0.1904856757
+    1    1    1    6        0.1266776879
+    1    2    1    1       -0.1904856757
+    1    2    1    2        0.0231292353
+    1    2    1    6       -0.0168284900
+    1    3    1    3        0.0031714471
+    1    3    1    7        0.0029880274
+    1    3    1    8       -0.0002689190
+    1    3    1    9        0.0039048476
+    1    4    1    4        0.0031714471
+    1    4    1    7        0.0038723440
+    1    4    1    8       -0.0005125361
+    1    4    1    9       -0.0029984527
+    1    5    1    5        0.0031714471
+    1    5    1    7        0.0005701789
+    1    5    1    8        0.0048901379
+    1    5    1    9       -0.0000995325
+    1    6    1    1        0.1266776879
+    1    6    1    2       -0.0168284900
+    1    6    1    6        0.0121662600
+    1    7    1    3        0.0029880274
+    1    7    1    4        0.0038723440
+    1    7    1    5        0.0005701789
+    1    7    1    7        0.0075470309
+    1    8    1    3       -0.0002689190
+    1    8    1    4       -0.0005125361
+    1    8    1    5        0.0048901379
+    1    8    1    8        0.0075470309
+    1    9    1    3        0.0039048476
+    1    9    1    4       -0.0029984527
+    1    9    1    5       -0.0000995325
+    1    9    1    9        0.0075470309
+    1    1    2    1       -0.1904856757
+    1    1    2    2        0.4810827789
+    1    1    2    6       -0.1568841645
+    1    2    2    1        0.0251413925
+    1    2    2    2       -0.0060080995
+    1    2    2    6        0.0040729775
+    1    3    2    3        0.0048811353
+    1    3    2    7        0.0035875676
+    1    3    2    8       -0.0003228769
+    1    3    2    9        0.0046883454
+    1    4    2    4        0.0048811353
+    1    4    2    7        0.0046493201
+    1    4    2    8       -0.0006153752
+    1    4    2    9       -0.0036000847
+    1    5    2    5        0.0048811353
+    1    5    2    7        0.0006845839
+    1    5    2    8        0.0058713318
+    1    5    2    9       -0.0001195035
+    1    6    2    1       -0.0176506055
+    1    6    2    2        0.0043612047
+    1    6    2    6       -0.0032642733
+    1    7    2    3        0.0046682027
+    1    7    2    4        0.0060497727
+    1    7    2    5        0.0008907919
+    1    7    2    7        0.0094046189
+    1    8    2    3       -0.0004201328
+    1    8    2    4       -0.0008007365
+    1    8    2    5        0.0076398748
+    1    8    2    8        0.0094046189
+    1    9    2    3        0.0061005532
+    1    9    2    4       -0.0046844902
+    1    9    2    5       -0.0001554999
+    1    9    2    9        0.0094046189
+    1    1    3    3        0.3058727722
+    1    1    3    7        0.0936565294
+    1    1    3    8       -0.0084289780
+    1    1    3    9        0.1223932784
+    1    2    3    3       -0.0010138993
+    1    2    3    7       -0.0009556178
+    1    2    3    8        0.0000860045
+    1    2    3    9       -0.0012488312
+    1    3    3    1        0.0030012265
+    1    3    3    2        0.0048327969
+    1    3    3    6       -0.0013789720
+    1    6    3    3        0.0005943250
+    1    6    3    7        0.0005800302
+    1    6    3    8       -0.0000522020
+    1    6    3    9        0.0007580016
+    1    7    3    1        0.0027576267
+    1    7    3    2        0.0045480076
+    1    7    3    6       -0.0013116709
+    1    8    3    1       -0.0002481832
+    1    8    3    2       -0.0004093154
+    1    8    3    6        0.0001180488
+    1    9    3    1        0.0036037527
+    1    9    3    2        0.0059434785
+    1    9    3    6       -0.0017141324
+    1    1    4    4        0.3058727722
+    1    1    4    7        0.1213744885
+    1    1    4    8       -0.0160648978
+    1    1    4    9       -0.0939832984
+    1    2    4    4       -0.0010138993
+    1    2    4    7       -0.0012384361
+    1    2    4    8        0.0001639171
+    1    2    4    9        0.0009589520
+    1    4    4    1        0.0030012265
+    1    4    4    2        0.0048327969
+    1    4    4    6       -0.0013789720
+    1    6    4    4        0.0005943250
+    1    6    4    7        0.0007516920
+    1    6    4    8       -0.0000994925
+    1    6    4    9       -0.0005820539
+    1    7    4    1        0.0035737554
+    1    7    4    2        0.0058940055
+    1    7    4    6       -0.0016998642
+    1    8    4    1       -0.0004730155
+    1    8    4    2       -0.0007801194
+    1    8    4    6        0.0002249908
+    1    9    4    1       -0.0027672481
+    1    9    4    2       -0.0045638757
+    1    9    4    6        0.0013162473
+    1    1    5    5        0.3058727722
+    1    1    5    7        0.0178716487
+    1    1    5    8        0.1532761533
+    1    1    5    9       -0.0031197406
+    1    2    5    5       -0.0010138993
+    1    2    5    7       -0.0001823521
+    1    2    5    8       -0.0015639425
+    1    2    5    9        0.0000318321
+    1    5    5    1        0.0030012265
+    1    5    5    2        0.0048327969
+    1    5    5    6       -0.0013789720
+    1    6    5    5        0.0005943250
+    1    6    5    7        0.0001106820
+    1    6    5    8        0.0009492643
+    1    6    5    9       -0.0000193211
+    1    7    5    1        0.0005262136
+    1    7    5    2        0.0008678561
+    1    7    5    6       -0.0002502946
+    1    8    5    1        0.0045130693
+    1    8    5    2        0.0074431662
+    1    8    5    6       -0.0021466508
+    1    9    5    1       -0.0000918578
+    1    9    5    2       -0.0001514962
+    1    9    5    6        0.0000436923
+    1    1    6    1        0.1266776879
+    1    1    6    2       -0.1568841645
+    1    1    6    6        0.3029657344
+    1    2    6    1       -0.0176506055
+    1    2    6    2        0.0041896009
+    1    2    6    6       -0.0025431262
+    1    3    6    3       -0.0013895975
+    1    3    6    7       -0.0025629949
+    1    3    6    8        0.0002306665
+    1    3    6    9       -0.0033494018
+    1    4    6    4       -0.0013895975
+    1    4    6    7       -0.0033215217
+    1    4    6    8        0.0004396303
+    1    4    6    9        0.0025719372
+    1    5    6    5       -0.0013895975
+    1    5    6    7       -0.0004890737
+    1    5    6    8       -0.0041945393
+    1    5    6    9        0.0000853745
+    1    6    6    1        0.0106989935
+    1    6    6    2       -0.0023350832
+    1    6    6    6        0.0016329588
+    1    7    6    3       -0.0013396599
+    1    7    6    4       -0.0017361366
+    1    7    6    5       -0.0002556355
+    1    7    6    7       -0.0066100632
+    1    8    6    3        0.0001205678
+    1    8    6    4        0.0002297918
+    1    8    6    5       -0.0021924570
+    1    8    6    8       -0.0066100632
+    1    9    6    3       -0.0017507094
+    1    9    6    4        0.0013443340
+    1    9    6    5        0.0000446247
+    1    9    6    9       -0.0066100632
+    1    1    7    3        0.0936565294
+    1    1    7    4        0.1213744885
+    1    1    7    5        0.0178716487
+    1    1    7    7        0.3920792438
+    1    2    7    3       -0.0009511764
+    1    2    7    4       -0.0012326802
+    1    2    7    5       -0.0001815046
+    1    2    7    7       -0.0024307901
+    1    3    7    1        0.0027576267
+    1    3    7    2        0.0035123632
+    1    3    7    6       -0.0025441368
+    1    4    7    1        0.0035737554
+    1    4    7    2        0.0045518586
+    1    4    7    6       -0.0032970825
+    1    5    7    1        0.0005262136
+    1    5    7    2        0.0006702333
+    1    5    7    6       -0.0004854752
+    1    6    7    3        0.0005875529
+    1    6    7    4        0.0007614411
+    1    6    7    5        0.0001121175
+    1    6    7    7        0.0014929805
+    1    7    7    1        0.0068877811
+    1    7    7    2        0.0090030920
+    1    7    7    6       -0.0065135543
+    1    1    8    3       -0.0084289780
+    1    1    8    4       -0.0160648978
+    1    1    8    5        0.1532761533
+    1    1    8    8        0.3920792438
+    1    2    8    3        0.0000856048
+    1    2    8    4        0.0001631552
+    1    2    8    5       -0.0015566738
+    1    2    8    8       -0.0024307901
+    1    3    8    1       -0.0002481832
+    1    3    8    2       -0.0003161086
+    1    3    8    6        0.0002289693
+    1    4    8    1       -0.0004730155
+    1    4    8    2       -0.0006024754
+    1    4    8    6        0.0004363956
+    1    5    8    1        0.0045130693
+    1    5    8    2        0.0057482539
+    1    5    8    6       -0.0041636766
+    1    6    8    3       -0.0000528791
+    1    6    8    4       -0.0001007829
+    1    6    8    5        0.0009615758
+    1    6    8    8        0.0014929805
+    1    8    8    1        0.0068877811
+    1    8    8    2        0.0090030920
+    1    8    8    6       -0.0065135543
+    1    1    9    3        0.1223932784
+    1    1    9    4       -0.0939832984
+    1    1    9    5       -0.0031197406
+    1    1    9    9        0.3920792438
+    1    2    9    3       -0.0012430270
+    1    2    9    4        0.0009544951
+    1    2    9    5        0.0000316841
+    1    2    9    9       -0.0024307901
+    1    3    9    1        0.0036037527
+    1    3    9    2        0.0045900659
+    1    3    9    6       -0.0033247575
+    1    4    9    1       -0.0027672481
+    1    4    9    2       -0.0035246178
+    1    4    9    6        0.0025530133
+    1    5    9    1       -0.0000918578
+    1    5    9    2       -0.0001169984
+    1    5    9    6        0.0000847463
+    1    6    9    3        0.0007678325
+    1    6    9    4       -0.0005896029
+    1    6    9    5       -0.0000195716
+    1    6    9    9        0.0014929805
+    1    9    9    1        0.0068877811
+    1    9    9    2        0.0090030920
+    1    9    9    6       -0.0065135543
     2    1    1    1       -0.1904856757
+    2    1    1    2        0.0251413925
+    2    1    1    6       -0.0176506055
     2    2    1    1        0.4810827789
+    2    2    1    2       -0.0060080995
+    2    2    1    6        0.0043612047
+    2    3    1    3        0.0048811353
+    2    3    1    7        0.0046682027
+    2    3    1    8       -0.0004201328
+    2    3    1    9        0.0061005532
+    2    4    1    4        0.0048811353
+    2    4    1    7        0.0060497727
+    2    4    1    8       -0.0008007365
+    2    4    1    9       -0.0046844902
+    2    5    1    5        0.0048811353
+    2    5    1    7        0.0008907919
+    2    5    1    8        0.0076398748
+    2    5    1    9       -0.0001554999
+    2    6    1    1       -0.1568841645
+    2    6    1    2        0.0040729775
+    2    6    1    6       -0.0032642733
+    2    7    1    3        0.0035875676
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+    2    7    1    5        0.0006845839
+    2    7    1    7        0.0094046189
+    2    8    1    3       -0.0003228769
+    2    8    1    4       -0.0006153752
+    2    8    1    5        0.0058713318
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+    2    9    1    3        0.0046883454
+    2    9    1    4       -0.0036000847
+    2    9    1    5       -0.0001195035
+    2    9    1    9        0.0094046189
     2    1    2    1        0.0231292353
+    2    1    2    2       -0.0060080995
+    2    1    2    6        0.0041896009
     2    2    2    1       -0.0060080995
     2    2    2    2        0.3399756628
+    2    2    2    6       -0.0681768488
+    2    3    2    3        0.0445546201
+    2    3    2    7        0.0208420580
+    2    3    2    8       -0.0018757608
+    2    3    2    9        0.0272370525
+    2    4    2    4        0.0445546201
+    2    4    2    7        0.0270103339
+    2    4    2    8       -0.0035750367
+    2    4    2    9       -0.0209147762
+    2    5    2    5        0.0445546201
+    2    5    2    7        0.0039771059
+    2    5    2    8        0.0341096397
+    2    5    2    9       -0.0006942582
+    2    6    2    1        0.0041896009
+    2    6    2    2       -0.0681768488
+    2    6    2    6        0.0355598799
+    2    7    2    3        0.0208420580
+    2    7    2    4        0.0270103339
+    2    7    2    5        0.0039771059
+    2    7    2    7        0.0371211022
+    2    8    2    3       -0.0018757608
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+    2    8    2    5        0.0341096397
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+    2    9    2    3        0.0272370525
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+    2    6    3    7       -0.0214680746
+    2    6    3    8        0.0019321016
+    2    6    3    9       -0.0280551505
+    2    7    3    1        0.0035123632
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+    2    8    3    1       -0.0003161086
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+    2    1    4    4       -0.0010138993
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+    2    3    7    6       -0.0204224026
+    2    4    7    1        0.0058940055
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@@ -789,18 +2492,34 @@ CCSD_T2_NTS --- OK
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+    7    2    7    6       -0.0245298621
     7    3    7    3        0.0221009792
+    7    3    7    4        0.0207007839
+    7    3    7    5        0.0030480634
+    7    3    7    7        0.0421653656
+    7    3    7    8       -0.0002204655
+    7    3    7    9        0.0032012767
     7    4    7    3        0.0207007839
     7    4    7    4        0.0329548257
+    7    4    7    5        0.0039501478
+    7    4    7    7        0.0546443448
+    7    4    7    8       -0.0004201880
+    7    4    7    9       -0.0024581950
     7    5    7    3        0.0030480634
     7    5    7    4        0.0039501478
     7    5    7    5        0.0067092116
+    7    5    7    7        0.0080460445
+    7    5    7    8        0.0040090386
+    7    5    7    9       -0.0000815989
     7    6    7    1       -0.0066100632
     7    6    7    2       -0.0245298621
     7    6    7    6        0.0303650517
@@ -808,69 +2527,239 @@ CCSD_T2_NTS --- OK
     7    7    7    4        0.0546443448
     7    7    7    5        0.0080460445
     7    7    7    7        0.2676608007
+    7    8    7    3       -0.0002204655
+    7    8    7    4       -0.0004201880
+    7    8    7    5        0.0040090386
+    7    8    7    8        0.0128924953
+    7    9    7    3        0.0032012767
+    7    9    7    4       -0.0024581950
+    7    9    7    5       -0.0000815989
+    7    9    7    9        0.0128924953
+    7    3    8    3       -0.0014375875
+    7    3    8    4       -0.0026160621
+    7    3    8    5        0.0224105487
+    7    3    8    7       -0.0002204655
+    7    3    8    8        0.0372660694
+    7    4    8    3       -0.0019869008
+    7    4    8    4       -0.0035508040
+    7    4    8    5        0.0290193906
+    7    4    8    7       -0.0004201880
+    7    4    8    8        0.0482950857
+    7    5    8    3        0.0034568378
+    7    5    8    4        0.0043362090
+    7    5    8    5        0.0049883915
+    7    5    8    7        0.0040090386
+    7    5    8    8        0.0071111551
+    7    7    8    3       -0.0033539026
+    7    7    8    4       -0.0063922462
+    7    7    8    5        0.0609888046
+    7    7    8    8        0.2418758101
+    7    8    8    3        0.0024496481
+    7    8    8    4        0.0031746296
+    7    8    8    5        0.0004674447
+    7    8    8    7        0.0128924953
+    7    3    9    3        0.0208745415
+    7    3    9    4       -0.0099440333
+    7    3    9    5        0.0001056992
+    7    3    9    7        0.0032012767
+    7    3    9    9        0.0372660694
+    7    4    9    3        0.0209673302
+    7    4    9    4       -0.0207730092
+    7    4    9    5       -0.0010241848
+    7    4    9    7       -0.0024581950
+    7    4    9    9        0.0482950857
+    7    5    9    3        0.0033455241
+    7    5    9    4       -0.0027240657
+    7    5    9    5       -0.0001015323
+    7    5    9    7       -0.0000815989
+    7    5    9    9        0.0071111551
+    7    7    9    3        0.0487004637
+    7    7    9    4       -0.0373960913
+    7    7    9    5       -0.0012413493
+    7    7    9    9        0.2418758101
+    7    9    9    3        0.0024496481
+    7    9    9    4        0.0031746296
+    7    9    9    5        0.0004674447
+    7    9    9    7        0.0128924953
+    8    1    1    3       -0.0002481832
+    8    1    1    4       -0.0004730155
+    8    1    1    5        0.0045130693
+    8    1    1    8        0.0068877811
+    8    2    1    3       -0.0003161086
+    8    2    1    4       -0.0006024754
+    8    2    1    5        0.0057482539
+    8    2    1    8        0.0090030920
     8    3    1    1       -0.0084289780
+    8    3    1    2        0.0000856048
+    8    3    1    6       -0.0000528791
     8    4    1    1       -0.0160648978
+    8    4    1    2        0.0001631552
+    8    4    1    6       -0.0001007829
     8    5    1    1        0.1532761533
+    8    5    1    2       -0.0015566738
+    8    5    1    6        0.0009615758
+    8    6    1    3        0.0002289693
+    8    6    1    4        0.0004363956
+    8    6    1    5       -0.0041636766
+    8    6    1    8       -0.0065135543
     8    8    1    1        0.3920792438
+    8    8    1    2       -0.0024307901
+    8    8    1    6        0.0014929805
+    8    1    2    3       -0.0004093154
+    8    1    2    4       -0.0007801194
+    8    1    2    5        0.0074431662
+    8    1    2    8        0.0090030920
+    8    2    2    3       -0.0019306796
+    8    2    2    4       -0.0036797072
+    8    2    2    5        0.0351083071
+    8    2    2    8        0.0387332216
     8    3    2    1        0.0000860045
     8    3    2    2       -0.0047505515
+    8    3    2    6        0.0019362349
     8    4    2    1        0.0001639171
     8    4    2    2       -0.0090541374
+    8    4    2    6        0.0036902950
     8    5    2    1       -0.0015639425
     8    5    2    2        0.0863860678
+    8    5    2    6       -0.0352093261
+    8    6    2    3        0.0018379923
+    8    6    2    4        0.0035030533
+    8    6    2    5       -0.0334228413
+    8    6    2    8       -0.0244244568
     8    8    2    1       -0.0024307901
     8    8    2    2        0.2889567043
+    8    8    2    6       -0.0529111518
     8    1    3    1       -0.0002689190
     8    1    3    2       -0.0004201328
+    8    1    3    6        0.0001205678
     8    2    3    1       -0.0003228769
     8    2    3    2       -0.0018757608
+    8    2    3    6        0.0003866295
     8    3    3    3       -0.0026066141
+    8    3    3    4       -0.0001597384
+    8    3    3    5        0.0015240737
+    8    3    3    7       -0.0014375875
+    8    3    3    8        0.0062569578
+    8    3    3    9       -0.0018786843
     8    4    3    3       -0.0046485026
+    8    4    3    4       -0.0000838120
+    8    4    3    7       -0.0026160621
+    8    4    3    8        0.0002465893
+    8    4    3    9       -0.0028710998
     8    5    3    3        0.0443516421
+    8    5    3    5       -0.0000838120
+    8    5    3    7        0.0224105487
+    8    5    3    8       -0.0023527232
+    8    5    3    9        0.0293442047
     8    6    3    1        0.0002306665
     8    6    3    2        0.0018481960
+    8    6    3    6        0.0005777017
     8    7    3    3       -0.0007234567
+    8    7    3    4       -0.0011582058
+    8    7    3    5        0.0065087982
+    8    7    3    7       -0.0002204655
+    8    7    3    8        0.0024496481
     8    8    3    3        0.2188219382
+    8    8    3    4        0.0001240945
+    8    8    3    5       -0.0011839928
+    8    8    3    7        0.0372660694
+    8    8    3    8       -0.0037948335
+    8    8    3    9        0.0487004637
+    8    9    3    3       -0.0009454358
+    8    9    3    4       -0.0005379687
+    8    9    3    5        0.0086081547
+    8    9    3    8        0.0032012767
+    8    9    3    9       -0.0002204655
     8    1    4    1       -0.0005125361
     8    1    4    2       -0.0008007365
+    8    1    4    6        0.0002297918
     8    2    4    1       -0.0006153752
     8    2    4    2       -0.0035750367
+    8    2    4    6        0.0007368822
     8    3    4    3       -0.0001597384
     8    3    4    4       -0.0024389901
+    8    3    4    7       -0.0019869008
+    8    3    4    8        0.0002465893
+    8    3    4    9        0.0007330945
     8    4    4    3       -0.0000838120
     8    4    4    4       -0.0049679794
+    8    4    4    5        0.0015240737
+    8    4    4    7       -0.0035508040
+    8    4    4    8        0.0065975543
+    8    4    4    9        0.0027494762
     8    5    4    4        0.0443516421
+    8    5    4    5       -0.0001597384
+    8    5    4    7        0.0290193906
+    8    5    4    8       -0.0044840854
+    8    5    4    9       -0.0225147304
     8    6    4    1        0.0004396303
     8    6    4    2        0.0035225007
+    8    6    4    6        0.0011010492
     8    7    4    3       -0.0011582058
     8    7    4    4       -0.0017869193
+    8    7    4    5        0.0083929958
+    8    7    4    7       -0.0004201880
+    8    7    4    8        0.0031746296
     8    8    4    3        0.0001240945
     8    8    4    4        0.2189933412
+    8    8    4    5       -0.0022565872
+    8    8    4    7        0.0482950857
+    8    8    4    8       -0.0072326221
+    8    8    4    9       -0.0373960913
+    8    9    4    3       -0.0005379687
+    8    9    4    4        0.0013836563
+    8    9    4    5       -0.0065778088
+    8    9    4    8       -0.0024581950
+    8    9    4    9       -0.0004201880
     8    1    5    1        0.0048901379
     8    1    5    2        0.0076398748
+    8    1    5    6       -0.0021924570
     8    2    5    1        0.0058713318
     8    2    5    2        0.0341096397
+    8    2    5    6       -0.0070306371
     8    3    5    3        0.0015240737
     8    3    5    5       -0.0024389901
+    8    3    5    7        0.0034568378
+    8    3    5    8       -0.0023527232
+    8    3    5    9        0.0048664836
     8    4    5    4        0.0015240737
     8    4    5    5       -0.0046485026
+    8    4    5    7        0.0043362090
+    8    4    5    8       -0.0044840854
+    8    4    5    9       -0.0036269193
     8    5    5    3       -0.0000838120
     8    5    5    4       -0.0001597384
     8    5    5    5        0.0473997896
+    8    5    5    7        0.0049883915
+    8    5    5    8        0.0489105045
+    8    5    5    9       -0.0008707919
     8    6    5    1       -0.0041945393
     8    6    5    2       -0.0336083900
+    8    6    5    6       -0.0105051763
     8    7    5    3        0.0065087982
     8    7    5    4        0.0083929958
     8    7    5    5        0.0025103760
+    8    7    5    7        0.0040090386
+    8    7    5    8        0.0004674447
     8    8    5    3       -0.0011839928
     8    8    5    4       -0.0022565872
     8    8    5    5        0.2402870620
+    8    8    5    7        0.0071111551
+    8    8    5    8        0.0690068818
+    8    8    5    9       -0.0012413493
+    8    9    5    3        0.0086081547
+    8    9    5    4       -0.0065778088
+    8    9    5    5       -0.0004382204
+    8    9    5    8       -0.0000815989
+    8    9    5    9        0.0040090386
     8    1    6    3        0.0001180488
     8    1    6    4        0.0002249908
     8    1    6    5       -0.0021466508
+    8    1    6    8       -0.0065135543
     8    2    6    3        0.0003721341
     8    2    6    4        0.0007092553
     8    2    6    5       -0.0067670471
+    8    2    6    8       -0.0244244568
     8    3    6    1       -0.0000522020
     8    3    6    2        0.0019321016
     8    3    6    6       -0.0020674863
@@ -883,6 +2772,7 @@ CCSD_T2_NTS --- OK
     8    6    6    3        0.0005777017
     8    6    6    4        0.0011010492
     8    6    6    5       -0.0105051763
+    8    6    6    8        0.0303650517
     8    8    6    1        0.0014929805
     8    8    6    2       -0.0529111518
     8    8    6    6        0.2126008171
@@ -890,30 +2780,49 @@ CCSD_T2_NTS --- OK
     8    3    7    4       -0.0019869008
     8    3    7    5        0.0034568378
     8    3    7    7       -0.0033539026
+    8    3    7    8        0.0024496481
     8    4    7    3       -0.0026160621
     8    4    7    4       -0.0035508040
     8    4    7    5        0.0043362090
     8    4    7    7       -0.0063922462
+    8    4    7    8        0.0031746296
     8    5    7    3        0.0224105487
     8    5    7    4        0.0290193906
     8    5    7    5        0.0049883915
     8    5    7    7        0.0609888046
+    8    5    7    8        0.0004674447
     8    7    7    3       -0.0002204655
     8    7    7    4       -0.0004201880
     8    7    7    5        0.0040090386
+    8    7    7    8        0.0128924953
     8    8    7    3        0.0372660694
     8    8    7    4        0.0482950857
     8    8    7    5        0.0071111551
     8    8    7    7        0.2418758101
     8    1    8    1        0.0075470309
+    8    1    8    2        0.0094046189
+    8    1    8    6       -0.0066100632
     8    2    8    1        0.0094046189
     8    2    8    2        0.0371211022
+    8    2    8    6       -0.0245298621
     8    3    8    3        0.0062569578
+    8    3    8    4        0.0002465893
+    8    3    8    5       -0.0023527232
+    8    3    8    7        0.0024496481
+    8    3    8    8       -0.0037948335
+    8    3    8    9        0.0032012767
     8    4    8    3        0.0002465893
     8    4    8    4        0.0065975543
+    8    4    8    5       -0.0044840854
+    8    4    8    7        0.0031746296
+    8    4    8    8       -0.0072326221
+    8    4    8    9       -0.0024581950
     8    5    8    3       -0.0023527232
     8    5    8    4       -0.0044840854
     8    5    8    5        0.0489105045
+    8    5    8    7        0.0004674447
+    8    5    8    8        0.0690068818
+    8    5    8    9       -0.0000815989
     8    6    8    1       -0.0066100632
     8    6    8    2       -0.0245298621
     8    6    8    6        0.0303650517
@@ -925,75 +2834,212 @@ CCSD_T2_NTS --- OK
     8    8    8    4       -0.0072326221
     8    8    8    5        0.0690068818
     8    8    8    8        0.2676608007
+    8    9    8    3        0.0032012767
+    8    9    8    4       -0.0024581950
+    8    9    8    5       -0.0000815989
+    8    9    8    9        0.0128924953
+    8    3    9    3       -0.0018786843
+    8    3    9    4        0.0007330945
+    8    3    9    5        0.0048664836
+    8    3    9    8        0.0032012767
+    8    3    9    9       -0.0033539026
+    8    4    9    3       -0.0028710998
+    8    4    9    4        0.0027494762
+    8    4    9    5       -0.0036269193
+    8    4    9    8       -0.0024581950
+    8    4    9    9       -0.0063922462
+    8    5    9    3        0.0293442047
+    8    5    9    4       -0.0225147304
+    8    5    9    5       -0.0008707919
+    8    5    9    8       -0.0000815989
+    8    5    9    9        0.0609888046
+    8    8    9    3        0.0487004637
+    8    8    9    4       -0.0373960913
+    8    8    9    5       -0.0012413493
+    8    8    9    9        0.2418758101
+    8    9    9    3       -0.0002204655
+    8    9    9    4       -0.0004201880
+    8    9    9    5        0.0040090386
+    8    9    9    8        0.0128924953
+    9    1    1    3        0.0036037527
+    9    1    1    4       -0.0027672481
+    9    1    1    5       -0.0000918578
+    9    1    1    9        0.0068877811
+    9    2    1    3        0.0045900659
+    9    2    1    4       -0.0035246178
+    9    2    1    5       -0.0001169984
+    9    2    1    9        0.0090030920
     9    3    1    1        0.1223932784
+    9    3    1    2       -0.0012430270
+    9    3    1    6        0.0007678325
     9    4    1    1       -0.0939832984
+    9    4    1    2        0.0009544951
+    9    4    1    6       -0.0005896029
     9    5    1    1       -0.0031197406
+    9    5    1    2        0.0000316841
+    9    5    1    6       -0.0000195716
+    9    6    1    3       -0.0033247575
+    9    6    1    4        0.0025530133
+    9    6    1    5        0.0000847463
+    9    6    1    9       -0.0065135543
     9    9    1    1        0.3920792438
+    9    9    1    2       -0.0024307901
+    9    9    1    6        0.0014929805
+    9    1    2    3        0.0059434785
+    9    1    2    4       -0.0045638757
+    9    1    2    5       -0.0001514962
+    9    1    2    9        0.0090030920
+    9    2    2    3        0.0280345031
+    9    2    2    4       -0.0215271223
+    9    2    2    5       -0.0007145848
+    9    2    2    9        0.0387332216
     9    3    2    1       -0.0012488312
     9    3    2    2        0.0689805545
+    9    3    2    6       -0.0281151684
     9    4    2    1        0.0009589520
     9    4    2    2       -0.0529687588
+    9    4    2    6        0.0215890635
     9    5    2    1        0.0000318321
     9    5    2    2       -0.0017582782
+    9    5    2    6        0.0007166409
+    9    6    2    3       -0.0266886337
+    9    6    2    4        0.0204936567
+    9    6    2    5        0.0006802793
+    9    6    2    9       -0.0244244568
     9    9    2    1       -0.0024307901
     9    9    2    2        0.2889567043
+    9    9    2    6       -0.0529111518
     9    1    3    1        0.0039048476
     9    1    3    2        0.0061005532
+    9    1    3    6       -0.0017507094
     9    2    3    1        0.0046883454
     9    2    3    2        0.0272370525
+    9    2    3    6       -0.0056140678
     9    3    3    3        0.0378494340
+    9    3    3    4       -0.0009345060
+    9    3    3    5       -0.0000310206
+    9    3    3    7        0.0208745415
+    9    3    3    8       -0.0018786843
+    9    3    3    9        0.0334070796
     9    4    3    3       -0.0271947953
+    9    4    3    4        0.0012169955
+    9    4    3    7       -0.0099440333
+    9    4    3    8        0.0007330945
+    9    4    3    9       -0.0209473731
     9    5    3    3       -0.0009027211
+    9    5    3    5        0.0012169955
+    9    5    3    7        0.0001056992
+    9    5    3    8        0.0048664836
+    9    5    3    9       -0.0006953402
     9    6    3    1       -0.0033494018
     9    6    3    2       -0.0268367972
+    9    6    3    6       -0.0083885388
     9    7    3    3        0.0105049791
+    9    7    3    4        0.0027737018
+    9    7    3    5        0.0008684030
+    9    7    3    7        0.0032012767
+    9    7    3    9        0.0024496481
     9    8    3    3       -0.0009454358
+    9    8    3    4       -0.0005379687
+    9    8    3    5        0.0086081547
+    9    8    3    8        0.0032012767
+    9    8    3    9       -0.0002204655
     9    9    3    3        0.2324850629
+    9    9    3    4       -0.0105416312
+    9    9    3    5       -0.0003499255
+    9    9    3    7        0.0372660694
+    9    9    3    8       -0.0033539026
+    9    9    3    9        0.0551030171
     9    1    4    1       -0.0029984527
     9    1    4    2       -0.0046844902
+    9    1    4    6        0.0013443340
     9    2    4    1       -0.0036000847
     9    2    4    2       -0.0209147762
+    9    2    4    6        0.0043109280
     9    3    4    3       -0.0009345060
     9    3    4    4        0.0354154431
+    9    3    4    7        0.0209673302
+    9    3    4    8       -0.0028710998
+    9    3    4    9       -0.0209473731
     9    4    4    3        0.0012169955
     9    4    4    4       -0.0290638072
+    9    4    4    5       -0.0000310206
+    9    4    4    7       -0.0207730092
+    9    4    4    8        0.0027494762
+    9    4    4    9        0.0222126365
     9    5    4    4       -0.0009027211
+    9    5    4    5       -0.0009345060
+    9    5    4    7       -0.0010241848
+    9    5    4    8       -0.0036269193
+    9    5    4    9        0.0005339376
     9    6    4    1        0.0025719372
     9    6    4    2        0.0206074284
+    9    6    4    6        0.0064413876
     9    7    4    3        0.0027737018
     9    7    4    4       -0.0104538836
+    9    7    4    5       -0.0009431415
+    9    7    4    7       -0.0024581950
+    9    7    4    9        0.0031746296
     9    8    4    3       -0.0005379687
     9    8    4    4        0.0013836563
+    9    8    4    5       -0.0065778088
+    9    8    4    8       -0.0024581950
+    9    8    4    9       -0.0004201880
     9    9    4    3       -0.0105416312
     9    9    4    4        0.2268515312
+    9    9    4    5        0.0002687007
+    9    9    4    7        0.0482950857
+    9    9    4    8       -0.0063922462
+    9    9    4    9       -0.0423124812
     9    1    5    1       -0.0000995325
     9    1    5    2       -0.0001554999
+    9    1    5    6        0.0000446247
     9    2    5    1       -0.0001195035
     9    2    5    2       -0.0006942582
+    9    2    5    6        0.0001430996
     9    3    5    3       -0.0000310206
     9    3    5    5        0.0354154431
+    9    3    5    7        0.0033455241
+    9    3    5    8        0.0293442047
+    9    3    5    9       -0.0006953402
     9    4    5    4       -0.0000310206
     9    4    5    5       -0.0271947953
+    9    4    5    7       -0.0027240657
+    9    4    5    8       -0.0225147304
+    9    4    5    9        0.0005339376
     9    5    5    3        0.0012169955
     9    5    5    4       -0.0009345060
     9    5    5    5       -0.0009647622
+    9    5    5    7       -0.0001015323
+    9    5    5    8       -0.0008707919
+    9    5    5    9        0.0061453004
     9    6    5    1        0.0000853745
     9    6    5    2        0.0006840559
+    9    6    5    6        0.0002138195
     9    7    5    3        0.0008684030
     9    7    5    4       -0.0009431415
     9    7    5    5       -0.0000510955
+    9    7    5    7       -0.0000815989
+    9    7    5    9        0.0004674447
     9    8    5    3        0.0086081547
     9    8    5    4       -0.0065778088
     9    8    5    5       -0.0004382204
+    9    8    5    8       -0.0000815989
+    9    8    5    9        0.0040090386
     9    9    5    3       -0.0003499255
     9    9    5    4        0.0002687007
     9    9    5    5        0.2187657474
+    9    9    5    7        0.0071111551
+    9    9    5    8        0.0609888046
+    9    9    5    9       -0.0014045470
     9    1    6    3       -0.0017141324
     9    1    6    4        0.0013162473
     9    1    6    5        0.0000436923
+    9    1    6    9       -0.0065135543
     9    2    6    3       -0.0054035873
     9    2    6    4        0.0041493043
     9    2    6    5        0.0001377346
+    9    2    6    9       -0.0244244568
     9    3    6    1        0.0007580016
     9    3    6    2       -0.0280551505
     9    3    6    6        0.0300210098
@@ -1006,6 +3052,7 @@ CCSD_T2_NTS --- OK
     9    6    6    3       -0.0083885388
     9    6    6    4        0.0064413876
     9    6    6    5        0.0002138195
+    9    6    6    9        0.0303650517
     9    9    6    1        0.0014929805
     9    9    6    2       -0.0529111518
     9    9    6    6        0.2126008171
@@ -1013,17 +3060,21 @@ CCSD_T2_NTS --- OK
     9    3    7    4        0.0209673302
     9    3    7    5        0.0033455241
     9    3    7    7        0.0487004637
+    9    3    7    9        0.0024496481
     9    4    7    3       -0.0099440333
     9    4    7    4       -0.0207730092
     9    4    7    5       -0.0027240657
     9    4    7    7       -0.0373960913
+    9    4    7    9        0.0031746296
     9    5    7    3        0.0001056992
     9    5    7    4       -0.0010241848
     9    5    7    5       -0.0001015323
     9    5    7    7       -0.0012413493
+    9    5    7    9        0.0004674447
     9    7    7    3        0.0032012767
     9    7    7    4       -0.0024581950
     9    7    7    5       -0.0000815989
+    9    7    7    9        0.0128924953
     9    9    7    3        0.0372660694
     9    9    7    4        0.0482950857
     9    9    7    5        0.0071111551
@@ -1032,30 +3083,49 @@ CCSD_T2_NTS --- OK
     9    3    8    4       -0.0028710998
     9    3    8    5        0.0293442047
     9    3    8    8        0.0487004637
+    9    3    8    9       -0.0002204655
     9    4    8    3        0.0007330945
     9    4    8    4        0.0027494762
     9    4    8    5       -0.0225147304
     9    4    8    8       -0.0373960913
+    9    4    8    9       -0.0004201880
     9    5    8    3        0.0048664836
     9    5    8    4       -0.0036269193
     9    5    8    5       -0.0008707919
     9    5    8    8       -0.0012413493
+    9    5    8    9        0.0040090386
     9    8    8    3        0.0032012767
     9    8    8    4       -0.0024581950
     9    8    8    5       -0.0000815989
+    9    8    8    9        0.0128924953
     9    9    8    3       -0.0033539026
     9    9    8    4       -0.0063922462
     9    9    8    5        0.0609888046
     9    9    8    8        0.2418758101
     9    1    9    1        0.0075470309
+    9    1    9    2        0.0094046189
+    9    1    9    6       -0.0066100632
     9    2    9    1        0.0094046189
     9    2    9    2        0.0371211022
+    9    2    9    6       -0.0245298621
     9    3    9    3        0.0334070796
+    9    3    9    4       -0.0209473731
+    9    3    9    5       -0.0006953402
+    9    3    9    7        0.0024496481
+    9    3    9    8       -0.0002204655
+    9    3    9    9        0.0551030171
     9    4    9    3       -0.0209473731
     9    4    9    4        0.0222126365
+    9    4    9    5        0.0005339376
+    9    4    9    7        0.0031746296
+    9    4    9    8       -0.0004201880
+    9    4    9    9       -0.0423124812
     9    5    9    3       -0.0006953402
     9    5    9    4        0.0005339376
     9    5    9    5        0.0061453004
+    9    5    9    7        0.0004674447
+    9    5    9    8        0.0040090386
+    9    5    9    9       -0.0014045470
     9    6    9    1       -0.0066100632
     9    6    9    2       -0.0245298621
     9    6    9    6        0.0303650517
@@ -1072,47 +3142,11 @@ CCSD_T2_NTS --- OK
     9    9    9    5       -0.0014045470
     9    9    9    9        0.2676608007
  end_two_electron_integrals
-    1    1        -7.9407972530
-    1    2         0.1961258256
-    1    6        -0.1285127101
-    2    1         0.1961258256
-    2    2        -1.5903712613
-    2    6         0.3661801447
-    3    3        -1.0304646277
-    3    7        -0.2685477134
-    3    8         0.0241689798
-    3    9        -0.3509465414
-    4    4        -1.0304646277
-    4    7        -0.3480252958
-    4    8         0.0460639700
-    4    9         0.2694846804
-    5    5        -1.0304646277
-    5    7        -0.0512445895
-    5    8        -0.4394991012
-    5    9         0.0089454435
-    6    1        -0.1285127101
-    6    2         0.3661801447
-    6    6        -0.8508547419
-    7    3        -0.2685477134
-    7    4        -0.3480252958
-    7    5        -0.0512445895
-    7    7        -1.0632112289
-    8    3         0.0241689798
-    8    4         0.0460639700
-    8    5        -0.4394991012
-    8    8        -1.0632112289
-    9    3        -0.3509465414
-    9    4         0.2694846804
-    9    5         0.0089454435
-    9    9        -1.0632112289
 
- Task  times  cpu:       18.1s     wall:       32.2s
- 
- 
-                                NWChem Input Module
-                                -------------------
- 
- 
+ Parallel integral file used       1 records with       0 large values
+
+
+ Task  times  cpu:        1.9s     wall:        1.9s
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -1123,12 +3157,11 @@ CCSD_T2_NTS --- OK
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls:  813      813     3334      840     1407        0        0     2968     
-number of processes/call 3.74e+14 6.62e+13 5.71e+15 0.00e+00 0.00e+00
-bytes total:             2.61e+08 9.64e+06 1.69e+07 0.00e+00 0.00e+00 2.37e+04
-bytes remote:            8.86e+07 4.52e+06 7.80e+06 0.00e+00 0.00e+00 7.83e+03
-Max memory consumed for GA by this process: 5911096 bytes
- 
+calls:  813      813     5410     1088     2416        0        0     4215     
+number of processes/call 1.21e+14 -2.42e+15 1.44e+15 0.00e+00 0.00e+00
+bytes total:             4.87e+08 1.01e+07 2.77e+07 0.00e+00 0.00e+00 3.37e+04
+bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 11814984 bytes
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -1137,26 +3170,51 @@ MA usage statistics:
 					      heap	     stack
 					      ----	     -----
 	current number of blocks	         0	         0
-	maximum number of blocks	        16	        42
+	maximum number of blocks	        17	        42
 	current total bytes		         0	         0
-	maximum total bytes		     80136	 347342888
-	maximum total K-bytes		        81	    347343
-	maximum total M-bytes		         1	       348
- 
- 
+	maximum total bytes		   3159144	 347342760
+	maximum total K-bytes		      3160	    347343
+	maximum total M-bytes		         4	       348
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+
+
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
- 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
- 
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
                                       AUTHORS
                                       -------
      E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
@@ -1178,11 +3236,5 @@ MA usage statistics:
         R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
-       Aggregate GFloating-point ops:  0.5524    
-        Aggregate GFLOPS (Real_time):  1.7103E-02
-        Aggregate GFLOPS (Proc_time):  3.0475E-02
-                    Average   GFLOPS:  8.5517E-03
-                    Max       GFLOPS:  1.1724E-02
-                    Min       GFLOPS:  5.3795E-03
-
- Total times  cpu:       18.1s     wall:       32.3s
+
+ Total times  cpu:        1.9s     wall:        1.9s
diff --git a/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out b/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out
index 33c0bd68c4b..ea5fa8bd662 100644
--- a/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out
+++ b/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.out
@@ -1,5 +1,4 @@
- argument  1 = /home/edo/park/nwchem.last/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.nw
-  NWChem w/ OpenMP: maximum threads =    4
+ argument  1 = ./h2o2-prop-notrans.nw
 
 
 
@@ -53,15 +52,15 @@ task dft property
                                          
 
 
-              Northwest Computational Chemistry Package (NWChem) 6.8
-              ------------------------------------------------------
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
 
 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
 
-                              Copyright (c) 1994-2018
+                              Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
 
@@ -86,21 +85,21 @@ task dft property
            Job information
            ---------------
 
-    hostname        = lagrange
-    program         = /home/edo/park/nwchem.last/bin/LINUX64/nwchem
-    date            = Mon Mar 18 16:43:17 2019
+    hostname        = WE41476
+    program         = nwchem
+    date            = Thu Nov 11 14:56:32 2021
 
-    compiled        = Mon_Mar_18_16:43:08_2019
-    source          = /home/edo/park/nwchem.last
-    nwchem branch   = Development
-    nwchem revision = nwchem_on_git-750-g29617e4
-    ga revision     = 5.7.0
+    compiled        = Thu_Nov_11_13:51:38_2021
+    source          = /Users/meji656/Sources/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-3012-g75ff49f32d
+    ga revision     = 5.8.0
     use scalapack   = F
-    input           = /home/edo/park/nwchem.last/QA/tests/h2o2-prop-notrans/h2o2-prop-notrans.nw
+    input           = ./h2o2-prop-notrans.nw
     prefix          = h2o2-prop-notrans.
     data base       = ./h2o2-prop-notrans.db
     status          = startup
-    nproc           =        2
+    nproc           =        4
     time left       =     -1s
 
 
@@ -212,10 +211,6 @@ task dft property
 
 
 
-  warning:::::::::::::: from_nwchemrc
-  NWCHEM_BASIS_LIBRARY set to: </usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/>
-  but file does not exist !
-  using compiled in library
 
 
  Summary of "ao basis" -> "" (cartesian)
@@ -312,18 +307,6 @@ task dft property
  dielectric constant -eps-     =  78.00
  screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  8.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -345,6 +328,18 @@ task dft property
  molecular surface =     61.404 angstrom**2
  molecular volume  =     32.789 angstrom**3
  G(cav/disp)       =      1.167 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  8.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -435,459 +430,459 @@ task dft property
  HOMO         =      -0.358501
  LUMO         =      -0.027548
 
-   Time after variat. SCF:      0.3
-   Time prior to 1st pass:      0.3
+   Time after variat. SCF:      0.2
+   Time prior to 1st pass:      0.2
 
  Grid_pts file          = ./h2o2-prop-notrans.gridpts.0
  Record size in doubles =  12289        No. of grid_pts per rec  =   3070
- Max. records in memory =     16        Max. recs in file   = 506625431
+ Max. records in memory =      9        Max. recs in file   =    640111
 
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.62             6618180
+           Heap Space remaining (MW):       13.00            12995676
           Stack Space remaining (MW):       13.11            13106844
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO gas phase
- d= 0,ls=0.0,diis     1   -151.4629849795 -1.87D+02  1.14D-02  3.09D-01     0.6
- d= 0,ls=0.0,diis     2   -151.4887296847 -2.57D-02  1.52D-03  1.46D-02     0.9
- d= 0,ls=0.0,diis     3   -151.4900014619 -1.27D-03  3.82D-04  3.93D-04     1.3
- d= 0,ls=0.0,diis     4   -151.4900384966 -3.70D-05  9.94D-05  6.18D-05     1.6
- d= 0,ls=0.0,diis     5   -151.4900438381 -5.34D-06  3.14D-05  2.53D-06     1.9
- d= 0,ls=0.0,diis     6   -151.4900441617 -3.24D-07  7.76D-06  9.37D-08     2.3
+ d= 0,ls=0.0,diis     1   -151.4629849794 -1.87D+02  1.14D-02  3.09D-01     0.5
+ d= 0,ls=0.0,diis     2   -151.4887296846 -2.57D-02  1.52D-03  1.46D-02     0.7
+ d= 0,ls=0.0,diis     3   -151.4900014619 -1.27D-03  3.82D-04  3.93D-04     1.0
+ d= 0,ls=0.0,diis     4   -151.4900384965 -3.70D-05  9.94D-05  6.18D-05     1.2
+ d= 0,ls=0.0,diis     5   -151.4900438380 -5.34D-06  3.14D-05  2.53D-06     1.4
+ d= 0,ls=0.0,diis     6   -151.4900441616 -3.24D-07  7.76D-06  9.37D-08     1.6
 
            Memory utilization after 1st SCF pass: 
-           Heap Space remaining (MW):        6.62             6617852
+           Heap Space remaining (MW):       13.00            12995348
           Stack Space remaining (MW):       13.11            13106844
 
    convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
  ---------------- ----- ----------------- --------- --------- ---------  ------
      COSMO solvation phase
- d= 0,ls=0.0,diis     1   -151.5015422342 -1.15D-02  2.67D-03  5.99D-03     2.6
- d= 0,ls=0.0,diis     2   -151.5028466540 -1.30D-03  6.03D-04  1.15D-03     2.9
- d= 0,ls=0.0,diis     3   -151.5029510197 -1.04D-04  2.96D-04  2.17D-04     3.3
- d= 0,ls=0.0,diis     4   -151.5029773815 -2.64D-05  8.46D-05  1.02D-05     3.7
- d= 0,ls=0.0,diis     5   -151.5029788449 -1.46D-06  1.83D-05  7.17D-08     4.0
- d= 0,ls=0.0,diis     6   -151.5029788794 -3.45D-08  3.50D-06  4.02D-09     4.3
-
-
-         Total DFT energy =     -151.502978879374
-      One electron energy =     -280.053810577013
-           Coulomb energy =      110.254410162578
-    Exchange-Corr. energy =      -17.776189128518
+ d= 0,ls=0.0,diis     1   -151.5015867770 -1.15D-02  2.63D-03  5.74D-03     1.9
+ d= 0,ls=0.0,diis     2   -151.5028514892 -1.26D-03  5.95D-04  1.12D-03     2.1
+ d= 0,ls=0.0,diis     3   -151.5029533389 -1.02D-04  2.94D-04  2.09D-04     2.4
+ d= 0,ls=0.0,diis     4   -151.5029789500 -2.56D-05  8.49D-05  9.83D-06     2.6
+ d= 0,ls=0.0,diis     5   -151.5029803860 -1.44D-06  1.87D-05  8.13D-08     2.8
+ d= 0,ls=0.0,diis     6   -151.5029804208 -3.48D-08  3.19D-06  2.84D-08     3.1
+
+
+         Total DFT energy =     -151.502980420796
+      One electron energy =     -280.049386388619
+           Coulomb energy =      110.252586164180
+    Exchange-Corr. energy =      -17.776093900524
  Nuclear repulsion energy =       35.957271528420
 
-             COSMO energy =        0.115339135158
+             COSMO energy =        0.112642175746
 
- Numeric. integr. density =       18.000000057733
+ Numeric. integr. density =       18.000000057508
 
-     Total iterative time =      4.0s
+     Total iterative time =      2.9s
 
 
                                    COSMO solvation results
                                    -----------------------
 
-                 gas phase energy =      -151.490044161701
-                 sol phase energy =      -151.502978879374
- (electrostatic) solvation energy =         0.012934717673 (    8.12 kcal/mol)
+                 gas phase energy =      -151.490044161617
+                 sol phase energy =      -151.502980420796
+ (electrostatic) solvation energy =         0.012936259179 (    8.12 kcal/mol)
 
                        DFT Final Molecular Orbital Analysis
                        ------------------------------------
 
- Vector    1  Occ=2.000000D+00  E=-1.927951D+01
-              MO Center= -1.9D+00, -1.2D-01, -9.9D-03, r^2= 1.1D-01
+ Vector    1  Occ=2.000000D+00  E=-1.927949D+01
+              MO Center= -1.9D+00, -1.2D-01, -1.0D-02, r^2= 9.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     1      0.970878  1 O  s                 16      0.208355  2 O  s          
-     2      0.025566  1 O  s          
+     1      0.975391  1 O  s                 16      0.186087  2 O  s          
+     2      0.025684  1 O  s          
 
- Vector    2  Occ=2.000000D+00  E=-1.927936D+01
-              MO Center= -4.9D-01, -5.1D-02,  1.2D-02, r^2= 1.1D-01
+ Vector    2  Occ=2.000000D+00  E=-1.927933D+01
+              MO Center= -4.8D-01, -5.0D-02,  1.3D-02, r^2= 9.1D-02
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    16      0.970880  2 O  s                  1     -0.208366  1 O  s          
-    17      0.025556  2 O  s          
+    16      0.975393  2 O  s                  1     -0.186099  1 O  s          
+    17      0.025675  2 O  s          
 
- Vector    3  Occ=2.000000D+00  E=-1.175817D+00
+ Vector    3  Occ=2.000000D+00  E=-1.175743D+00
               MO Center= -1.2D+00, -6.2D-02,  8.1D-02, r^2= 8.3D-01
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     2      0.334755  1 O  s                 17      0.334545  2 O  s          
-     6      0.287866  1 O  s                 21      0.287374  2 O  s          
-     1     -0.150157  1 O  s                 16     -0.150032  2 O  s          
-    31      0.092744  3 H  s                 36      0.092846  4 H  s          
-    18     -0.086033  2 O  px                 3      0.084082  1 O  px         
+     2      0.334756  1 O  s                 17      0.334557  2 O  s          
+     6      0.287801  1 O  s                 21      0.287429  2 O  s          
+     1     -0.150145  1 O  s                 16     -0.150037  2 O  s          
+    31      0.092752  3 H  s                 36      0.092855  4 H  s          
+    18     -0.085995  2 O  px                 3      0.084037  1 O  px         
 
- Vector    4  Occ=2.000000D+00  E=-9.705029D-01
+ Vector    4  Occ=2.000000D+00  E=-9.705135D-01
               MO Center= -1.2D+00, -5.0D-02,  1.3D-01, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.374231  1 O  s                 21     -0.374384  2 O  s          
-     2      0.349225  1 O  s                 17     -0.349473  2 O  s          
-     1     -0.154245  1 O  s                 16      0.154347  2 O  s          
-    31     -0.134775  3 H  s                 36      0.134673  4 H  s          
-     4      0.092485  1 O  py                20     -0.073573  2 O  pz         
+     6      0.374216  1 O  s                 21     -0.374379  2 O  s          
+     2      0.349199  1 O  s                 17     -0.349422  2 O  s          
+     1     -0.154242  1 O  s                 16      0.154337  2 O  s          
+    31     -0.134751  3 H  s                 36      0.134672  4 H  s          
+     4      0.092471  1 O  py                20     -0.073698  2 O  pz         
 
- Vector    5  Occ=2.000000D+00  E=-5.804556D-01
+ Vector    5  Occ=2.000000D+00  E=-5.802744D-01
               MO Center= -1.2D+00, -5.7D-02,  9.9D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     3      0.301635  1 O  px                18     -0.287771  2 O  px         
-    20     -0.282766  2 O  pz                 4     -0.215643  1 O  py         
-     5     -0.182190  1 O  pz                31     -0.175274  3 H  s          
-    36     -0.175014  4 H  s                  7      0.161977  1 O  px         
-    24     -0.156919  2 O  pz                22     -0.154070  2 O  px         
-
- Vector    6  Occ=2.000000D+00  E=-5.519175D-01
-              MO Center= -1.2D+00, -7.2D-02,  4.7D-02, r^2= 1.3D+00
+     3      0.302035  1 O  px                18     -0.288218  2 O  px         
+    20     -0.282460  2 O  pz                 4     -0.215535  1 O  py         
+     5     -0.181895  1 O  pz                31     -0.175218  3 H  s          
+    36     -0.174963  4 H  s                  7      0.162100  1 O  px         
+    24     -0.156553  2 O  pz                22     -0.154261  2 O  px         
+
+ Vector    6  Occ=2.000000D+00  E=-5.518522D-01
+              MO Center= -1.2D+00, -7.1D-02,  4.7D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     4      0.381496  1 O  py                19      0.329844  2 O  py         
-     6     -0.246381  1 O  s                 21      0.246040  2 O  s          
-     8      0.224283  1 O  py                23      0.200175  2 O  py         
-    20     -0.189299  2 O  pz                31     -0.150255  3 H  s          
-    36      0.150768  4 H  s                  2     -0.125277  1 O  s          
+     4      0.381451  1 O  py                19      0.330095  2 O  py         
+     6     -0.246467  1 O  s                 21      0.246047  2 O  s          
+     8      0.224097  1 O  py                23      0.200394  2 O  py         
+    20     -0.189054  2 O  pz                31     -0.150307  3 H  s          
+    36      0.150793  4 H  s                  2     -0.125217  1 O  s          
 
- Vector    7  Occ=2.000000D+00  E=-4.826236D-01
+ Vector    7  Occ=2.000000D+00  E=-4.825482D-01
               MO Center= -1.2D+00, -1.1D-01, -8.4D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    18     -0.332432  2 O  px                 3      0.315923  1 O  px         
-    20      0.282302  2 O  pz                 5      0.277158  1 O  pz         
-    22     -0.208390  2 O  px                 6     -0.199052  1 O  s          
-    21     -0.198673  2 O  s                  7      0.196787  1 O  px         
-     9      0.193411  1 O  pz                24      0.194270  2 O  pz         
+    18     -0.332090  2 O  px                 3      0.315537  1 O  px         
+    20      0.282658  2 O  pz                 5      0.277177  1 O  pz         
+    22     -0.208377  2 O  px                 6     -0.199082  1 O  s          
+    21     -0.198828  2 O  s                  7      0.196734  1 O  px         
+    24      0.194334  2 O  pz                 9      0.193293  1 O  pz         
 
- Vector    8  Occ=2.000000D+00  E=-3.834741D-01
+ Vector    8  Occ=2.000000D+00  E=-3.835267D-01
               MO Center= -1.2D+00, -6.5D-02,  7.2D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    19      0.447992  2 O  py                 4     -0.345945  1 O  py         
-    23      0.315737  2 O  py                 5      0.296209  1 O  pz         
-     8     -0.236012  1 O  py                 9      0.223133  1 O  pz         
-    21      0.148294  2 O  s                  6      0.146541  1 O  s          
-     3     -0.109749  1 O  px                31     -0.102133  3 H  s          
+    19      0.448177  2 O  py                 4     -0.345933  1 O  py         
+    23      0.316085  2 O  py                 5      0.295840  1 O  pz         
+     8     -0.236079  1 O  py                 9      0.222835  1 O  pz         
+    21      0.148134  2 O  s                  6      0.146711  1 O  s          
+     3     -0.109681  1 O  px                31     -0.102006  3 H  s          
 
- Vector    9  Occ=2.000000D+00  E=-3.528385D-01
+ Vector    9  Occ=2.000000D+00  E=-3.527649D-01
               MO Center= -1.2D+00, -9.2D-02, -3.0D-02, r^2= 1.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     5      0.480816  1 O  pz                20     -0.403499  2 O  pz         
-     9      0.351614  1 O  pz                24     -0.286504  2 O  pz         
-    19     -0.266815  2 O  py                23     -0.208965  2 O  py         
-     6     -0.089504  1 O  s                 21      0.088281  2 O  s          
-    36      0.076018  4 H  s                 31     -0.075229  3 H  s          
-
- Vector   10  Occ=0.000000D+00  E= 6.634517D-02
-              MO Center= -1.2D+00, -6.4D-02,  7.5D-02, r^2= 1.5D+00
+     5      0.481137  1 O  pz                20     -0.403409  2 O  pz         
+     9      0.351920  1 O  pz                24     -0.286483  2 O  pz         
+    19     -0.266111  2 O  py                23     -0.208543  2 O  py         
+     6     -0.088658  1 O  s                 21      0.087787  2 O  s          
+    36      0.075826  4 H  s                 31     -0.075289  3 H  s          
+
+ Vector   10  Occ=0.000000D+00  E= 6.636326D-02
+              MO Center= -1.2D+00, -6.4D-02,  7.6D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.532349  2 O  px                 6      0.527265  1 O  s          
-     7      0.529364  1 O  px                21     -0.528242  2 O  s          
-     3      0.484833  1 O  px                18      0.486334  2 O  px         
-    32      0.301152  3 H  s                 37     -0.299609  4 H  s          
-     2      0.162539  1 O  s                 17     -0.162728  2 O  s          
-
- Vector   11  Occ=0.000000D+00  E= 1.399757D-01
-              MO Center= -1.2D+00,  9.1D-02,  6.5D-01, r^2= 3.3D+00
+    22      0.532404  2 O  px                 6      0.527474  1 O  s          
+     7      0.529394  1 O  px                21     -0.528221  2 O  s          
+     3      0.484731  1 O  px                18      0.486199  2 O  px         
+    32      0.301160  3 H  s                 37     -0.299994  4 H  s          
+     2      0.162672  1 O  s                 17     -0.162819  2 O  s          
+
+ Vector   11  Occ=0.000000D+00  E= 1.399776D-01
+              MO Center= -1.2D+00,  9.2D-02,  6.5D-01, r^2= 3.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.027446  3 H  s                 37      1.025379  4 H  s          
-     6     -0.668224  1 O  s                 21     -0.669196  2 O  s          
-     8     -0.359848  1 O  py                24     -0.304848  2 O  pz         
-    23      0.240378  2 O  py                 4     -0.191298  1 O  py         
-    20     -0.167072  2 O  pz                 9     -0.135772  1 O  pz         
-
- Vector   12  Occ=0.000000D+00  E= 1.875584D-01
-              MO Center= -1.2D+00,  7.6D-02,  5.8D-01, r^2= 3.2D+00
+    32      1.026820  3 H  s                 37      1.026016  4 H  s          
+     6     -0.668533  1 O  s                 21     -0.668809  2 O  s          
+     8     -0.359975  1 O  py                24     -0.304461  2 O  pz         
+    23      0.240285  2 O  py                 4     -0.191418  1 O  py         
+    20     -0.167390  2 O  pz                 9     -0.135648  1 O  pz         
+
+ Vector   12  Occ=0.000000D+00  E= 1.876584D-01
+              MO Center= -1.2D+00,  7.5D-02,  5.8D-01, r^2= 3.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    32      1.069550  3 H  s                 37     -1.072139  4 H  s          
-     6      0.499472  1 O  s                 21     -0.497586  2 O  s          
-     8      0.372868  1 O  py                24     -0.315053  2 O  pz         
-     7     -0.270554  1 O  px                22     -0.257492  2 O  px         
-    23      0.251003  2 O  py                 4      0.221755  1 O  py         
-
- Vector   13  Occ=0.000000D+00  E= 8.110816D-01
-              MO Center= -1.2D+00, -1.1D-02,  2.8D-01, r^2= 2.3D+00
+    32      1.070058  3 H  s                 37     -1.071394  4 H  s          
+     6      0.499023  1 O  s                 21     -0.497962  2 O  s          
+     8      0.372568  1 O  py                24     -0.315082  2 O  pz         
+     7     -0.270449  1 O  px                22     -0.257469  2 O  px         
+    23      0.251070  2 O  py                 4      0.221713  1 O  py         
+
+ Vector   13  Occ=0.000000D+00  E= 8.110548D-01
+              MO Center= -1.2D+00, -8.8D-03,  2.9D-01, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    31      0.550580  3 H  s                 32     -0.552765  3 H  s          
-    36      0.546437  4 H  s                 37     -0.548427  4 H  s          
-     4     -0.442270  1 O  py                 8      0.352306  1 O  py         
-    19      0.331451  2 O  py                20     -0.307088  2 O  pz         
-    23     -0.271674  2 O  py                29     -0.233575  2 O  dyz        
+    31      0.551178  3 H  s                 32     -0.552760  3 H  s          
+    36      0.548040  4 H  s                 37     -0.549440  4 H  s          
+     4     -0.442258  1 O  py                 8      0.351710  1 O  py         
+    19      0.333040  2 O  py                20     -0.304565  2 O  pz         
+    23     -0.272764  2 O  py                29     -0.233507  2 O  dyz        
 
- Vector   14  Occ=0.000000D+00  E= 8.286804D-01
+ Vector   14  Occ=0.000000D+00  E= 8.286462D-01
               MO Center= -1.2D+00, -2.0D-02,  2.3D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    22      0.703739  2 O  px                 7      0.694765  1 O  px         
-    32      0.568996  3 H  s                 37     -0.571019  4 H  s          
-    31     -0.552203  3 H  s                 36      0.554144  4 H  s          
-    21     -0.468965  2 O  s                  6      0.466260  1 O  s          
-    18     -0.346128  2 O  px                 3     -0.332913  1 O  px         
+    22      0.705267  2 O  px                 7      0.696062  1 O  px         
+    32      0.568195  3 H  s                 37     -0.569897  4 H  s          
+    31     -0.551742  3 H  s                 36      0.553254  4 H  s          
+     6      0.465793  1 O  s                 21     -0.467703  2 O  s          
+    18     -0.346971  2 O  px                 3     -0.333593  1 O  px         
 
- Vector   15  Occ=0.000000D+00  E= 8.746347D-01
+ Vector   15  Occ=0.000000D+00  E= 8.745452D-01
               MO Center= -1.2D+00, -4.8D-02,  1.2D-01, r^2= 2.2D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    21     -0.592593  2 O  s                  6      0.568308  1 O  s          
-     7     -0.503475  1 O  px                22     -0.498543  2 O  px         
-    17      0.450550  2 O  s                  2     -0.436060  1 O  s          
-    23     -0.402448  2 O  py                32      0.395778  3 H  s          
-    19      0.391473  2 O  py                37     -0.389231  4 H  s          
-
- Vector   16  Occ=0.000000D+00  E= 8.845479D-01
-              MO Center= -1.2D+00, -1.7D-01, -2.9D-01, r^2= 1.7D+00
+    21     -0.592366  2 O  s                  6      0.573568  1 O  s          
+     7     -0.502211  1 O  px                22     -0.496693  2 O  px         
+    17      0.449479  2 O  s                  2     -0.438234  1 O  s          
+    23     -0.402977  2 O  py                32      0.396964  3 H  s          
+    19      0.392342  2 O  py                37     -0.391631  4 H  s          
+
+ Vector   16  Occ=0.000000D+00  E= 8.853084D-01
+              MO Center= -1.2D+00, -1.7D-01, -3.0D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      0.835442  1 O  s                 21      0.811422  2 O  s          
-     5      0.527236  1 O  pz                24     -0.497923  2 O  pz         
-     9     -0.493778  1 O  pz                 2     -0.486414  1 O  s          
-    20      0.476535  2 O  pz                17     -0.469728  2 O  s          
-    37     -0.319965  4 H  s                 36      0.316159  4 H  s          
+     6      0.831068  1 O  s                 21      0.812593  2 O  s          
+     5      0.529345  1 O  pz                24     -0.499052  2 O  pz         
+     9     -0.495857  1 O  pz                 2     -0.483945  1 O  s          
+    20      0.477747  2 O  pz                17     -0.470974  2 O  s          
+    37     -0.314431  4 H  s                 36      0.311727  4 H  s          
 
- Vector   17  Occ=0.000000D+00  E= 9.744782D-01
+ Vector   17  Occ=0.000000D+00  E= 9.743699D-01
               MO Center= -1.2D+00, -5.1D-02,  1.2D-01, r^2= 2.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    23      0.660357  2 O  py                21      0.605319  2 O  s          
-     6      0.598735  1 O  s                  8     -0.568953  1 O  py         
-    19     -0.398562  2 O  py                17     -0.372808  2 O  s          
-     2     -0.369230  1 O  s                  9      0.347526  1 O  pz         
-    22     -0.346792  2 O  px                 7      0.338863  1 O  px         
-
- Vector   18  Occ=0.000000D+00  E= 1.009235D+00
-              MO Center= -1.2D+00, -9.1D-02, -2.0D-02, r^2= 2.4D+00
+    23      0.660315  2 O  py                21      0.610929  2 O  s          
+     6      0.606510  1 O  s                  8     -0.568334  1 O  py         
+    19     -0.398383  2 O  py                17     -0.375295  2 O  s          
+     2     -0.373195  1 O  s                  9      0.345874  1 O  pz         
+    22     -0.346512  2 O  px                 7      0.336180  1 O  px         
+
+ Vector   18  Occ=0.000000D+00  E= 1.009276D+00
+              MO Center= -1.2D+00, -9.1D-02, -1.9D-02, r^2= 2.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     9      0.693911  1 O  pz                32     -0.595586  3 H  s          
-    37      0.590843  4 H  s                 23     -0.538655  2 O  py         
-    21      0.519458  2 O  s                  6     -0.510276  1 O  s          
-     5     -0.502332  1 O  pz                19      0.462392  2 O  py         
-    24     -0.462113  2 O  pz                22      0.433291  2 O  px         
+     9      0.694455  1 O  pz                32     -0.596143  3 H  s          
+    37      0.590607  4 H  s                 23     -0.537172  2 O  py         
+    21      0.515648  2 O  s                  5     -0.502695  1 O  pz         
+     6     -0.504975  1 O  s                 19      0.461493  2 O  py         
+    24     -0.462011  2 O  pz                22      0.435777  2 O  px         
 
- Vector   19  Occ=0.000000D+00  E= 1.038889D+00
+ Vector   19  Occ=0.000000D+00  E= 1.038798D+00
               MO Center= -1.2D+00, -3.2D-02,  1.9D-01, r^2= 2.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.176456  1 O  s                 21      1.172219  2 O  s          
-    37     -0.623522  4 H  s                  7     -0.620177  1 O  px         
-    32     -0.616847  3 H  s                 22      0.598043  2 O  px         
-     3      0.523770  1 O  px                18     -0.508950  2 O  px         
-     2     -0.499877  1 O  s                 17     -0.497469  2 O  s          
-
- Vector   20  Occ=0.000000D+00  E= 1.073852D+00
-              MO Center= -1.2D+00, -8.0D-02,  1.6D-02, r^2= 2.3D+00
+     6      1.174879  1 O  s                 21      1.170488  2 O  s          
+     7     -0.621269  1 O  px                37     -0.623609  4 H  s          
+    32     -0.616480  3 H  s                 22      0.598384  2 O  px         
+     3      0.524496  1 O  px                18     -0.509374  2 O  px         
+     2     -0.498627  1 O  s                 17     -0.496143  2 O  s          
+
+ Vector   20  Occ=0.000000D+00  E= 1.074123D+00
+              MO Center= -1.2D+00, -8.1D-02,  1.6D-02, r^2= 2.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    24      0.963591  2 O  pz                 7      0.923226  1 O  px         
-    22      0.879497  2 O  px                 8     -0.823725  1 O  py         
-    32     -0.724290  3 H  s                 37      0.722428  4 H  s          
-     9     -0.574839  1 O  pz                20     -0.477228  2 O  pz         
-     4      0.443643  1 O  py                23     -0.405793  2 O  py         
+    24      0.964317  2 O  pz                 7      0.920488  1 O  px         
+    22      0.877154  2 O  px                 8     -0.824813  1 O  py         
+    32     -0.724303  3 H  s                 37      0.721957  4 H  s          
+     9     -0.574785  1 O  pz                20     -0.477565  2 O  pz         
+     4      0.444156  1 O  py                23     -0.406138  2 O  py         
 
- Vector   21  Occ=0.000000D+00  E= 1.247879D+00
+ Vector   21  Occ=0.000000D+00  E= 1.247800D+00
               MO Center= -1.2D+00, -3.3D-02,  1.9D-01, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.654802  1 O  s                 21      1.648497  2 O  s          
-     8      1.001207  1 O  py                23     -0.779613  2 O  py         
-     2     -0.757306  1 O  s                 17     -0.755479  2 O  s          
-    24      0.645606  2 O  pz                32     -0.630518  3 H  s          
-    37     -0.631347  4 H  s                 31     -0.400059  3 H  s          
-
- Vector   22  Occ=0.000000D+00  E= 1.375506D+00
-              MO Center= -1.2D+00, -5.4D-02,  1.2D-01, r^2= 1.6D+00
+     6      1.653993  1 O  s                 21      1.648823  2 O  s          
+     8      1.001332  1 O  py                23     -0.780126  2 O  py         
+     2     -0.757036  1 O  s                 17     -0.755588  2 O  s          
+    24      0.645265  2 O  pz                32     -0.630384  3 H  s          
+    37     -0.631109  4 H  s                 31     -0.400202  3 H  s          
+
+ Vector   22  Occ=0.000000D+00  E= 1.375464D+00
+              MO Center= -1.2D+00, -5.4D-02,  1.1D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.835708  1 O  s                 21     -2.837777  2 O  s          
-    22      1.207801  2 O  px                 7      1.196302  1 O  px         
-     2     -0.981530  1 O  s                 17      0.982472  2 O  s          
-    11      0.429698  1 O  dxy               26     -0.398779  2 O  dxy        
-    10     -0.348533  1 O  dxx               25      0.347047  2 O  dxx        
+     6      2.836162  1 O  s                 21     -2.837765  2 O  s          
+    22      1.208112  2 O  px                 7      1.196761  1 O  px         
+     2     -0.981760  1 O  s                 17      0.982428  2 O  s          
+    11      0.429834  1 O  dxy               26     -0.398662  2 O  dxy        
+    10     -0.348664  1 O  dxx               25      0.347049  2 O  dxx        
 
- Vector   23  Occ=0.000000D+00  E= 1.483366D+00
+ Vector   23  Occ=0.000000D+00  E= 1.483399D+00
               MO Center= -1.2D+00, -7.1D-02,  5.0D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.220537  1 O  s                 21     -1.219168  2 O  s          
-    26      0.751915  2 O  dxy               11     -0.746532  1 O  dxy        
-    22      0.566721  2 O  px                 7      0.562384  1 O  px         
-    14     -0.432395  1 O  dyz                2     -0.381360  1 O  s          
-    17      0.380623  2 O  s                 29     -0.362291  2 O  dyz        
+     6      1.221200  1 O  s                 21     -1.219158  2 O  s          
+    26      0.751967  2 O  dxy               11     -0.746444  1 O  dxy        
+    22      0.566729  2 O  px                 7      0.562488  1 O  px         
+    14     -0.432300  1 O  dyz                2     -0.381670  1 O  s          
+    17      0.380597  2 O  s                 29     -0.362191  2 O  dyz        
 
- Vector   24  Occ=0.000000D+00  E= 1.516502D+00
+ Vector   24  Occ=0.000000D+00  E= 1.516655D+00
               MO Center= -1.2D+00, -5.9D-02,  9.1D-02, r^2= 1.3D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      0.757760  1 O  dxz               27     -0.749896  2 O  dxz        
-    29     -0.324401  2 O  dyz               21     -0.280748  2 O  s          
-    13      0.268434  1 O  dyy                6     -0.261127  1 O  s          
-    11      0.254351  1 O  dxy               28      0.246400  2 O  dyy        
-    14     -0.232271  1 O  dyz               30     -0.221654  2 O  dzz        
+    12      0.757820  1 O  dxz               27     -0.749954  2 O  dxz        
+    29     -0.324436  2 O  dyz               21     -0.280566  2 O  s          
+    13      0.268298  1 O  dyy                6     -0.260939  1 O  s          
+    11      0.254184  1 O  dxy               28      0.246313  2 O  dyy        
+    14     -0.232336  1 O  dyz               30     -0.221697  2 O  dzz        
 
- Vector   25  Occ=0.000000D+00  E= 1.626045D+00
+ Vector   25  Occ=0.000000D+00  E= 1.626100D+00
               MO Center= -1.2D+00, -7.2D-02,  4.2D-02, r^2= 1.4D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.685351  1 O  dyz               27     -0.620414  2 O  dxz        
-    12      0.534746  1 O  dxz               30      0.418321  2 O  dzz        
-    21     -0.369744  2 O  s                  6     -0.366154  1 O  s          
-    28     -0.356345  2 O  dyy               15      0.262916  1 O  dzz        
-    24     -0.231867  2 O  pz                11      0.229045  1 O  dxy        
+    14      0.685246  1 O  dyz               27     -0.620371  2 O  dxz        
+    12      0.534652  1 O  dxz               30      0.418286  2 O  dzz        
+    21     -0.369200  2 O  s                  6     -0.366589  1 O  s          
+    28     -0.356597  2 O  dyy               15      0.262634  1 O  dzz        
+    24     -0.232030  2 O  pz                11      0.229241  1 O  dxy        
 
- Vector   26  Occ=0.000000D+00  E= 1.698654D+00
+ Vector   26  Occ=0.000000D+00  E= 1.698696D+00
               MO Center= -1.2D+00, -4.2D-02,  1.5D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.607638  1 O  dyz               28      0.461903  2 O  dyy        
-     6      0.445510  1 O  s                 21     -0.445523  2 O  s          
-    30     -0.384601  2 O  dzz               13     -0.353718  1 O  dyy        
-    40      0.307549  4 H  pz                15      0.275623  1 O  dzz        
-    34     -0.265550  3 H  py                29     -0.244113  2 O  dyz        
-
- Vector   27  Occ=0.000000D+00  E= 1.975506D+00
-              MO Center= -1.2D+00, -8.3D-02,  4.3D-03, r^2= 1.0D+00
+    14      0.607797  1 O  dyz               28      0.461870  2 O  dyy        
+     6      0.446420  1 O  s                 21     -0.446588  2 O  s          
+    30     -0.384302  2 O  dzz               13     -0.353841  1 O  dyy        
+    40      0.307648  4 H  pz                15      0.275610  1 O  dzz        
+    34     -0.265525  3 H  py                29     -0.244093  2 O  dyz        
+
+ Vector   27  Occ=0.000000D+00  E= 1.975592D+00
+              MO Center= -1.2D+00, -8.3D-02,  4.2D-03, r^2= 1.0D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    10      0.553708  1 O  dxx               25      0.548696  2 O  dxx        
-    15     -0.436875  1 O  dzz               29     -0.390047  2 O  dyz        
-     3     -0.339407  1 O  px                18      0.338556  2 O  px         
-    28     -0.332772  2 O  dyy                2     -0.314832  1 O  s          
-    17     -0.314399  2 O  s                 14      0.277726  1 O  dyz        
+    10      0.553652  1 O  dxx               25      0.548591  2 O  dxx        
+    15     -0.436885  1 O  dzz               29     -0.390045  2 O  dyz        
+     3     -0.339426  1 O  px                18      0.338585  2 O  px         
+    28     -0.332727  2 O  dyy                2     -0.314927  1 O  s          
+    17     -0.314600  2 O  s                 14      0.277629  1 O  dyz        
 
- Vector   28  Occ=0.000000D+00  E= 2.123746D+00
+ Vector   28  Occ=0.000000D+00  E= 2.123758D+00
               MO Center= -1.2D+00, -3.1D-02,  2.0D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    26      0.979407  2 O  dxy               11      0.816076  1 O  dxy        
-    12     -0.580039  1 O  dxz               33     -0.384576  3 H  px         
-    38      0.378573  4 H  px                23     -0.254630  2 O  py         
-     8      0.252395  1 O  py                29      0.231448  2 O  dyz        
-    22      0.198077  2 O  px                 7     -0.196447  1 O  px         
+    26      0.979566  2 O  dxy               11      0.815895  1 O  dxy        
+    12     -0.579666  1 O  dxz               33     -0.384478  3 H  px         
+    38      0.378774  4 H  px                23     -0.254764  2 O  py         
+     8      0.252669  1 O  py                29      0.231376  2 O  dyz        
+    22      0.198033  2 O  px                 7     -0.196567  1 O  px         
 
- Vector   29  Occ=0.000000D+00  E= 2.219820D+00
+ Vector   29  Occ=0.000000D+00  E= 2.219920D+00
               MO Center= -1.2D+00, -5.0D-02,  1.2D-01, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    12      1.102607  1 O  dxz               27      0.875910  2 O  dxz        
-    26      0.684453  2 O  dxy               33      0.374867  3 H  px         
-    38      0.372328  4 H  px                24     -0.276758  2 O  pz         
-     7     -0.274051  1 O  px                 9      0.263358  1 O  pz         
-    22     -0.257189  2 O  px                 6     -0.238639  1 O  s          
+    12      1.102749  1 O  dxz               27      0.875692  2 O  dxz        
+    26      0.684160  2 O  dxy               33      0.375102  3 H  px         
+    38      0.372283  4 H  px                24     -0.277022  2 O  pz         
+     7     -0.274108  1 O  px                 9      0.263589  1 O  pz         
+    22     -0.257378  2 O  px                 6     -0.238799  1 O  s          
 
- Vector   30  Occ=0.000000D+00  E= 2.400766D+00
+ Vector   30  Occ=0.000000D+00  E= 2.400820D+00
               MO Center= -1.2D+00, -1.6D-02,  2.7D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.275491  1 O  s                 21     -1.281436  2 O  s          
-    29      0.872309  2 O  dyz               31      0.671146  3 H  s          
-    36     -0.663311  4 H  s                 14      0.584151  1 O  dyz        
-     2     -0.531675  1 O  s                 17      0.533595  2 O  s          
-    11     -0.476437  1 O  dxy               24     -0.432953  2 O  pz         
+     6      1.275502  1 O  s                 21     -1.281623  2 O  s          
+    29      0.872484  2 O  dyz               31      0.671126  3 H  s          
+    36     -0.663145  4 H  s                 14      0.584218  1 O  dyz        
+     2     -0.531597  1 O  s                 17      0.533531  2 O  s          
+    11     -0.476326  1 O  dxy               24     -0.432775  2 O  pz         
 
- Vector   31  Occ=0.000000D+00  E= 2.429294D+00
+ Vector   31  Occ=0.000000D+00  E= 2.429320D+00
               MO Center= -1.2D+00, -1.2D-02,  2.5D-01, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    29      0.926686  2 O  dyz               14     -0.569150  1 O  dyz        
-    36      0.566638  4 H  s                 31      0.556773  3 H  s          
-     8     -0.500872  1 O  py                 6     -0.457848  1 O  s          
-    21     -0.437785  2 O  s                 15      0.418214  1 O  dzz        
-    23      0.406512  2 O  py                13     -0.346238  1 O  dyy        
-
- Vector   32  Occ=0.000000D+00  E= 2.674772D+00
-              MO Center= -1.2D+00,  1.5D-02,  3.6D-01, r^2= 1.7D+00
+    29      0.926614  2 O  dyz               14     -0.569070  1 O  dyz        
+    36      0.566614  4 H  s                 31      0.556658  3 H  s          
+     8     -0.500790  1 O  py                 6     -0.457899  1 O  s          
+    21     -0.437840  2 O  s                 15      0.418335  1 O  dzz        
+    23      0.406397  2 O  py                13     -0.346265  1 O  dyy        
+
+ Vector   32  Occ=0.000000D+00  E= 2.674798D+00
+              MO Center= -1.2D+00,  1.4D-02,  3.6D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    14      0.751575  1 O  dyz               40     -0.715199  4 H  pz         
-    35     -0.524891  3 H  pz                34     -0.513935  3 H  py         
-    28     -0.455496  2 O  dyy               30      0.452364  2 O  dzz        
-    13     -0.260186  1 O  dyy               15      0.249153  1 O  dzz        
-     9      0.184365  1 O  pz                12     -0.178065  1 O  dxz        
+    14      0.751598  1 O  dyz               40     -0.715080  4 H  pz         
+    35     -0.524999  3 H  pz                34     -0.513898  3 H  py         
+    28     -0.455658  2 O  dyy               30      0.452358  2 O  dzz        
+    13     -0.260234  1 O  dyy               15      0.249016  1 O  dzz        
+     9      0.184254  1 O  pz                12     -0.178263  1 O  dxz        
 
- Vector   33  Occ=0.000000D+00  E= 2.728543D+00
+ Vector   33  Occ=0.000000D+00  E= 2.728602D+00
               MO Center= -1.2D+00, -1.3D-04,  3.1D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    34      0.600489  3 H  py                14      0.545811  1 O  dyz        
-    40     -0.519371  4 H  pz                27     -0.486265  2 O  dxz        
-    12     -0.468417  1 O  dxz               28      0.470231  2 O  dyy        
-    13     -0.408126  1 O  dyy               39      0.385796  4 H  py         
-    30     -0.367094  2 O  dzz               29     -0.343384  2 O  dyz        
-
- Vector   34  Occ=0.000000D+00  E= 2.765954D+00
-              MO Center= -1.2D+00, -1.0D-02,  2.7D-01, r^2= 1.7D+00
+    34      0.600644  3 H  py                14      0.546694  1 O  dyz        
+    40     -0.519833  4 H  pz                27     -0.485006  2 O  dxz        
+    28      0.470577  2 O  dyy               12     -0.467591  1 O  dxz        
+    13     -0.408171  1 O  dyy               39      0.385764  4 H  py         
+    30     -0.367506  2 O  dzz               29     -0.343150  2 O  dyz        
+
+ Vector   34  Occ=0.000000D+00  E= 2.765985D+00
+              MO Center= -1.2D+00, -9.9D-03,  2.7D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    27      0.996443  2 O  dxz               12      0.730581  1 O  dxz        
-    11      0.596291  1 O  dxy               14      0.563286  1 O  dyz        
-    33     -0.521665  3 H  px                38     -0.499721  4 H  px         
-    40     -0.406234  4 H  pz                35      0.353414  3 H  pz         
-    30     -0.333673  2 O  dzz                9      0.289862  1 O  pz         
+    27      0.997200  2 O  dxz               12      0.731292  1 O  dxz        
+    11      0.596823  1 O  dxy               14      0.562814  1 O  dyz        
+    33     -0.522053  3 H  px                38     -0.500219  4 H  px         
+    40     -0.405661  4 H  pz                35      0.352850  3 H  pz         
+    30     -0.332784  2 O  dzz                9      0.289755  1 O  pz         
 
- Vector   35  Occ=0.000000D+00  E= 2.906282D+00
+ Vector   35  Occ=0.000000D+00  E= 2.906328D+00
               MO Center= -1.2D+00, -2.2D-02,  2.3D-01, r^2= 1.7D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    11      1.175631  1 O  dxy               26      1.035729  2 O  dxy        
-    33      0.631264  3 H  px                38     -0.628424  4 H  px         
-    27     -0.588144  2 O  dxz               13      0.358214  1 O  dyy        
-     8      0.262970  1 O  py                29     -0.253294  2 O  dyz        
-    28      0.250199  2 O  dyy               23     -0.238950  2 O  py         
+    11      1.175618  1 O  dxy               26      1.035720  2 O  dxy        
+    33      0.631278  3 H  px                38     -0.628362  4 H  px         
+    27     -0.588246  2 O  dxz               13      0.358230  1 O  dyy        
+     8      0.262996  1 O  py                29     -0.253304  2 O  dyz        
+    28      0.250401  2 O  dyy               23     -0.238992  2 O  py         
 
- Vector   36  Occ=0.000000D+00  E= 3.003042D+00
+ Vector   36  Occ=0.000000D+00  E= 3.003060D+00
               MO Center= -1.2D+00, -6.4D-02,  7.5D-02, r^2= 1.8D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      3.172141  1 O  s                 21     -3.171372  2 O  s          
-    22      1.779067  2 O  px                 7      1.767283  1 O  px         
-    15     -0.896213  1 O  dzz               25     -0.769510  2 O  dxx        
-    10      0.758539  1 O  dxx                2     -0.736870  1 O  s          
-    17      0.736436  2 O  s                 28      0.716163  2 O  dyy        
+     6      3.172015  1 O  s                 21     -3.171413  2 O  s          
+    22      1.779053  2 O  px                 7      1.767273  1 O  px         
+    15     -0.896256  1 O  dzz               25     -0.769540  2 O  dxx        
+    10      0.758689  1 O  dxx                2     -0.736889  1 O  s          
+    17      0.736416  2 O  s                 28      0.716086  2 O  dyy        
 
- Vector   37  Occ=0.000000D+00  E= 3.407882D+00
+ Vector   37  Occ=0.000000D+00  E= 3.407901D+00
               MO Center= -1.2D+00,  3.1D-03,  3.2D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.890383  1 O  s                 21      1.892095  2 O  s          
-    29     -0.981841  2 O  dyz               15     -0.788690  1 O  dzz        
-    31     -0.770082  3 H  s                 36     -0.768305  4 H  s          
-    39      0.741712  4 H  py                25     -0.729351  2 O  dxx        
-    10     -0.717409  1 O  dxx                8      0.707524  1 O  py         
+     6      1.890454  1 O  s                 21      1.892242  2 O  s          
+    29     -0.981753  2 O  dyz               15     -0.788789  1 O  dzz        
+    31     -0.769931  3 H  s                 36     -0.768192  4 H  s          
+    39      0.741626  4 H  py                25     -0.729476  2 O  dxx        
+    10     -0.717411  1 O  dxx                8      0.707456  1 O  py         
 
- Vector   38  Occ=0.000000D+00  E= 3.495487D+00
+ Vector   38  Occ=0.000000D+00  E= 3.495523D+00
               MO Center= -1.2D+00, -9.0D-03,  2.7D-01, r^2= 1.9D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      1.387565  1 O  s                 21     -1.382238  2 O  s          
-    25      1.018790  2 O  dxx               10     -1.013021  1 O  dxx        
-    29      1.004692  2 O  dyz               31      0.842230  3 H  s          
-    36     -0.842734  4 H  s                 39      0.779100  4 H  py         
-    35     -0.668350  3 H  pz                 8      0.646350  1 O  py         
+     6      1.388245  1 O  s                 21     -1.383224  2 O  s          
+    25      1.019170  2 O  dxx               10     -1.013268  1 O  dxx        
+    29      1.004391  2 O  dyz               31      0.841873  3 H  s          
+    36     -0.842639  4 H  s                 39      0.778968  4 H  py         
+    35     -0.668091  3 H  pz                 8      0.646358  1 O  py         
 
- Vector   39  Occ=0.000000D+00  E= 3.601547D+00
+ Vector   39  Occ=0.000000D+00  E= 3.601879D+00
               MO Center= -1.2D+00, -9.8D-02, -5.0D-02, r^2= 1.5D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-    13     -1.365560  1 O  dyy                6      1.339014  1 O  s          
-    21      1.336852  2 O  s                 30     -1.197830  2 O  dzz        
-    28     -1.007960  2 O  dyy               15     -0.830492  1 O  dzz        
-    31      0.748043  3 H  s                 36      0.749723  4 H  s          
-    29      0.715002  2 O  dyz               39     -0.643394  4 H  py         
+    13     -1.365365  1 O  dyy                6      1.338869  1 O  s          
+    21      1.336656  2 O  s                 30     -1.198010  2 O  dzz        
+    28     -1.007954  2 O  dyy               15     -0.830368  1 O  dzz        
+    31      0.748373  3 H  s                 36      0.749627  4 H  s          
+    29      0.715412  2 O  dyz               39     -0.643273  4 H  py         
 
- Vector   40  Occ=0.000000D+00  E= 3.823341D+00
+ Vector   40  Occ=0.000000D+00  E= 3.823478D+00
               MO Center= -1.2D+00, -9.9D-02, -5.3D-02, r^2= 1.6D+00
    Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
   ----- ------------  ---------------      ----- ------------  ---------------
-     6      2.671507  1 O  s                 21     -2.675194  2 O  s          
-    13     -1.466659  1 O  dyy               30      1.304283  2 O  dzz        
-    28      1.213519  2 O  dyy               15     -1.042983  1 O  dzz        
-    10     -0.832588  1 O  dxx               25      0.829186  2 O  dxx        
-     7      0.696577  1 O  px                22      0.689327  2 O  px         
+     6      2.671210  1 O  s                 21     -2.674398  2 O  s          
+    13     -1.466982  1 O  dyy               30      1.304153  2 O  dzz        
+    28      1.213260  2 O  dyy               15     -1.042947  1 O  dzz        
+    10     -0.832278  1 O  dxx               25      0.828663  2 O  dxx        
+     7      0.696795  1 O  px                22      0.689481  2 O  px         
 
 
  center of mass
@@ -907,16 +902,16 @@ task dft property
      -   - - -        -----         -----         ----         -------
      0   0 0 0     -0.000000     -9.000000     -9.000000     18.000000
 
-     1   1 0 0     -0.025260     19.947211     19.947211    -39.919683
-     1   0 1 0      0.242975      1.270683      1.270683     -2.298391
-     1   0 0 1      0.891708     -0.592642     -0.592642      2.076992
+     1   1 0 0     -0.025341     19.947171     19.947171    -39.919683
+     1   0 1 0      0.241653      1.270022      1.270022     -2.298391
+     1   0 0 1      0.887879     -0.594556     -0.594556      2.076992
 
-     2   2 0 0     -7.863557    -67.168048    -67.168048    126.472539
-     2   1 1 0     -2.879149     -2.357104     -2.357104      1.835059
-     2   1 0 1     -1.330774      0.658190      0.658190     -2.647155
-     2   0 2 0     -7.265530     -5.746026     -5.746026      4.226522
-     2   0 1 1     -0.467604      0.213423      0.213423     -0.894449
-     2   0 0 2     -8.025307     -5.235687     -5.235687      2.446066
+     2   2 0 0     -7.867478    -67.170008    -67.170008    126.472539
+     2   1 1 0     -2.877204     -2.356132     -2.356132      1.835059
+     2   1 0 1     -1.321824      0.662665      0.662665     -2.647155
+     2   0 2 0     -7.265728     -5.746125     -5.746125      4.226522
+     2   0 1 1     -0.467344      0.213552      0.213552     -0.894449
+     2   0 0 2     -8.025632     -5.235849     -5.235849      2.446066
 
  *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS ***
  Entering AOResponse driver routine
@@ -953,9 +948,6 @@ task dft property
           ------------------------------------------------------
 
   int_init: cando_txs set to always be  F
-    0 giaofock schwarz done =      99.00%
-    0 giaofock schwarz done =      99.00%
-    0 giaofock schwarz done =      99.00%
 
  dft_CPHF_read:Read aoresponse g_rhs data from ./h2o2-prop-notrans.aoresp_giao_b1
 
@@ -979,18 +971,6 @@ task dft property
  dielectric constant -eps-     =  78.00
  screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  8.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -1012,6 +992,18 @@ task dft property
  molecular surface =     61.404 angstrom**2
  molecular volume  =     32.789 angstrom**3
  G(cav/disp)       =      1.167 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  8.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -1026,7 +1018,7 @@ task dft property
   max iterations   =       50
   max subspace     =       30
 
- SCF residual:    8.5619047935462980E-005
+ SCF residual:    1.2640704695040232E-004
 
 
 Iterative solution of linear equations
@@ -1035,19 +1027,19 @@ Iterative solution of linear equations
   Maximum subspace       30
         Iterations       50
        Convergence  1.0D-06
-        Start time      7.2
+        Start time      5.5
 
 
    iter   nsub   residual    time
    ----  ------  --------  ---------
-     1      3    6.94D-01       7.6
-     2      6    1.47D-01       8.0
-     3      9    3.99D-02       8.4
-     4     12    4.40D-03       8.8
-     5     15    4.73D-04       9.2
-     6     18    4.28D-05       9.6
-     7     21    3.35D-06      10.0
-     8     24    2.56D-07      10.4
+     1      3    6.94D-01       6.1
+     2      6    1.47D-01       6.6
+     3      9    3.99D-02       7.1
+     4     12    4.39D-03       7.6
+     5     15    4.73D-04       8.1
+     6     18    4.20D-05       8.6
+     7     21    3.34D-06       9.1
+     8     24    2.54D-07       9.7
 
  dft_CPHF_write: Wrote aoresponse g_rhs data to ./h2o2-prop-notrans.aoresp_giao_b1
 
@@ -1084,18 +1076,6 @@ Iterative solution of linear equations
  dielectric constant -eps-     =  78.00
  screen = (eps-1)/(eps    )    =   0.98718
  surface charge correction     = lagrangian
- -lineq- algorithm             =   0
- -bem- low  level              =   2
- -bem- from -octahedral-
- gaussian surface charge width =   0.98000
- degree of switching           =   1.00000
- switching function tolerance  =   0.00010
- atomic radii = 
- --------------
-    1  8.000  1.720
-    2  8.000  1.720
-    3  1.000  1.300
-    4  1.000  1.300
 
  solvent accessible surface
  --------------------------
@@ -1117,6 +1097,18 @@ Iterative solution of linear equations
  molecular surface =     61.404 angstrom**2
  molecular volume  =     32.789 angstrom**3
  G(cav/disp)       =      1.167 kcal/mol
+ -lineq- algorithm             =   0
+ -bem- low  level              =   2
+ -bem- from -octahedral-
+ gaussian surface charge width =   4.50000
+ degree of switching           =   1.00000
+ switching function tolerance  =   0.00010
+ atomic radii = 
+ --------------
+    1  8.000  1.720
+    2  8.000  1.720
+    3  1.000  1.300
+    4  1.000  1.300
  ...... end of -cosmo- initialization ......
 
 
@@ -1129,7 +1121,7 @@ Iterative solution of linear equations
   tolerance =   1.0D-06
   max. iter =   50
 
- SCF residual:    8.5619047936297314E-005
+ SCF residual:    1.2640704695023210E-004
 
 
 Iterative solution of linear equations
@@ -1137,24 +1129,24 @@ Iterative solution of linear equations
   No. of equations        3
   Maximum subspace       30
        Convergence  1.0D-06
-        Start time     10.7
+        Start time      9.9
 
  ga_lkain filestub:cphf_sol                                                                                                                                                                                                                                                       
  ga_lkain filesoln:./h2o2-prop-notrans.cphf_sol                                                                                                                                                                                                                                   
 
    iter   nsub   residual    time 
    ----  ------  --------  --------- 
-     1      3    2.69D+00      11.6
-     2      6    1.65D+00      12.4
-     3      9    1.16D-01      13.2
-     4     12    3.16D-02      14.0
-     5     15    6.87D-03      14.8
-     6     18    1.50D-03      15.7
-     7     21    6.37D-04      16.5
-     8     24    9.91D-05      17.3
-     9     27    2.04D-05      18.1
-    10     30    3.65D-06      19.0
-    11     30    5.70D-07      19.8
+     1      3    2.69D+00      11.0
+     2      6    1.65D+00      12.0
+     3      9    1.16D-01      13.1
+     4     12    3.16D-02      14.1
+     5     15    6.86D-03      15.0
+     6     18    1.50D-03      16.0
+     7     21    6.38D-04      17.0
+     8     24    9.92D-05      18.0
+     9     27    2.04D-05      19.0
+    10     30    3.65D-06      20.0
+    11     30    5.70D-07      21.0
   int_init: cando_txs set to always be  F
 
  Optical Rotation: will calculate Beta directly, not G'
@@ -1162,12 +1154,12 @@ Iterative solution of linear equations
  Electric Dipole Response Matrix (nonzero elements):
 
               1        2        3      
-    1   15.1737  -1.7238   0.7226
-    2   -1.7238   8.5863  -0.5641
-    3    0.7226  -0.5641   6.8826
+    1   15.1730  -1.7233   0.7222
+    2   -1.7233   8.5879  -0.5637
+    3    0.7222  -0.5637   6.8830
 
  ------------------------------------------
- average:        10.21418 + I       0.00000
+ average:        10.21462 + I       0.00000
 
 
  DFT Linear Response polarizability / au 
@@ -1175,40 +1167,40 @@ Iterative solution of linear equations
  Wavelength =     589.2981324 / nm
               X              Y              Z
  -----------------------------------------------
- X      15.1736511     -1.7237701      0.7226431
- Y      -1.7237701      8.5862658     -0.5640728
- Z       0.7226431     -0.5640728      6.8826311
+ X      15.1729818     -1.7232882      0.7222284
+ Y      -1.7232883      8.5878549     -0.5636915
+ Z       0.7222284     -0.5636915      6.8830090
  -----------------------------------------------
- Eigenvalues =      15.6771753      8.2581835      6.7071892
- Isotropic   =      10.2141827
- Anisotropic =       8.3038447
+ Eigenvalues =      15.6763292      8.2596576      6.7078590
+ Isotropic   =      10.2146152
+ Anisotropic =       8.3020646
  -----------------------------------------------
 
  Magnetic Dipole Response Matrix (nonzero elements):
  Optical rotation tensor Beta
 
               1        2        3      
-    1   -0.0404  -1.0512   3.6858
-    2   -0.3247   1.5918 -10.8945
-    3   -0.3784   6.3233  -1.3050
+    1   -0.0374  -1.0498   3.6854
+    2   -0.3279   1.5899 -10.8956
+    3   -0.3770   6.3249  -1.3047
 
  ------------------------------------------
- average:         0.08216 + I       0.00000
+ average:         0.08257 + I       0.00000
 
  Principal components and PAS (Real part)
-                 12.00774
-                -11.24958
-                 -0.51170
+                 12.00742
+                -11.25137
+                 -0.50833
  ------------------------
- average:         0.08216
+ average:         0.08257
 
               1        2        3      
-    1   -0.2619  -0.1900   0.9462
-    2    0.7101   0.6261   0.3222
-    3   -0.6536   0.7563  -0.0291
+    1   -0.2619  -0.1899   0.9462
+    2    0.7100   0.6261   0.3222
+    3   -0.6537   0.7562  -0.0291
  Exiting AOResponse driver routine
 
- Task  times  cpu:       19.5s     wall:       19.8s
+ Task  times  cpu:       21.0s     wall:       21.0s
 
 
                                 NWChem Input Module
@@ -1225,31 +1217,25 @@ Iterative solution of linear equations
                          ------------------------------
 
        create   destroy   get      put      acc     scatter   gather  read&inc
-calls: 1745     1745     2.84e+05 1.59e+04 1.81e+05  892        0     1739     
-number of processes/call 3.07e+13 -2.45e+14 -3.78e+13 0.00e+00 0.00e+00
-bytes total:             1.02e+08 1.43e+07 8.83e+07 1.60e+02 0.00e+00 1.39e+04
-bytes remote:            1.95e+07 2.76e+06 4.80e+07 0.00e+00 0.00e+00 0.00e+00
-Max memory consumed for GA by this process: 533896 bytes
+calls: 1739     1739     1.51e+05 9431     8.92e+04  892        0     1783     
+number of processes/call 1.49e+13 5.22e+14 4.70e+13 0.00e+00 0.00e+00
+bytes total:             5.77e+07 8.13e+06 4.27e+07 8.00e+01 0.00e+00 1.43e+04
+bytes remote:            2.75e+07 2.50e+06 3.22e+07 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 281104 bytes
 
 MA_summarize_allocated_blocks: starting scan ...
-heap block 'gridpts', handle 83, address 0xeb7a4a8:
-	type of elements:		double precision
-	number of elements:		6291456
-	address of client space:	0xeb7a500
-	index for client space:		8090047
-	total number of bytes:		50331744
-MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
 
 	allocation statistics:
 					      heap	     stack
 					      ----	     -----
-	current number of blocks	         1	         0
-	maximum number of blocks	        26	        54
-	current total bytes		  50331744	         0
-	maximum total bytes		  51914784	  22511528
-	maximum total K-bytes		     51915	     22512
-	maximum total M-bytes		        52	        23
+	current number of blocks	         0	         0
+	maximum number of blocks	        25	        54
+	current total bytes		         0	         0
+	maximum total bytes		    894816	  22511528
+	maximum total K-bytes		       895	     22512
+	maximum total M-bytes		         1	        23
 
 
                                      CITATION
@@ -1257,33 +1243,52 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
-              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
-                        E. Apra, T.L. Windus, W.A. de Jong
-                 "NWChem: a comprehensive and scalable open-source
-                  solution for large scale molecular simulations"
-                      Comput. Phys. Commun. 181, 1477 (2010)
-                           doi:10.1016/j.cpc.2010.04.018
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
 
                                       AUTHORS
                                       -------
-          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
-       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
-        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
-    S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
-      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
             D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
    A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
         P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
       M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
-    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
-      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
-      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
-      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
-      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
-    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
-     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
 
- Total times  cpu:       19.5s     wall:       19.8s
+ Total times  cpu:       21.1s     wall:       21.1s
diff --git a/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.nw b/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.nw
index db5a38aae35..8732caf3319 100644
--- a/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.nw
+++ b/QA/tests/h2o2-response-uhf-damping/h2o2-response-uhf-damping.nw
@@ -2,7 +2,7 @@ echo
 
 title "h2o2"
 
-memory 128 mb
+#memory 128 mb
 #memory global 73 mb stack 20 mb heap 5 mb
 
 start h2o2
diff --git a/QA/tests/h2o2-response-uhf/h2o2-response-uhf.nw b/QA/tests/h2o2-response-uhf/h2o2-response-uhf.nw
index d0e451ce8e4..f07254e2b0c 100644
--- a/QA/tests/h2o2-response-uhf/h2o2-response-uhf.nw
+++ b/QA/tests/h2o2-response-uhf/h2o2-response-uhf.nw
@@ -2,7 +2,7 @@ echo
 
 title "h2o2"
 
-memory 128 mb
+#memory 128 mb
 #memory global 73 mb stack 20 mb heap 5 mb
 
 start h2o2
diff --git a/QA/tests/he/README b/QA/tests/he/README
index e56a48adecf..89434e341fd 100644
--- a/QA/tests/he/README
+++ b/QA/tests/he/README
@@ -17,7 +17,7 @@ These rules built a hierarchy from compiled in default to user input:
 - environment variables
 - user input
 The user input file takes precedence over anything else and compile time
-defaults are overriden by anything else.
+defaults are overridden by anything else.
 
 If Total is the default and something else is set. Then the resolution is
 simply to adjust the total memory setting and leave anything else untouched.
diff --git a/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw b/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw
new file mode 100644
index 00000000000..1b0107e077d
--- /dev/null
+++ b/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw
@@ -0,0 +1,28 @@
+echo
+start libxc-h2o-camb3lyp-pol
+
+geometry units angstrom
+O      0.00000000     0.00000000     0.11726921
+H      0.75698224     0.00000000    -0.46907685
+H     -0.75698224     0.00000000    -0.46907685
+end
+
+basis spherical
+  * library aug-cc-pvdz
+end
+
+#set int:cando_txs f
+
+dft
+xc hyb_gga_xc_cam_b3lyp
+  direct  
+  iterations 100 
+end
+task dft energy
+
+property
+  center com
+  dipole
+  aoresponse 1 0.0
+end
+task dft property
diff --git a/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out b/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out
new file mode 100644
index 00000000000..9cc5a8e6639
--- /dev/null
+++ b/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.out
@@ -0,0 +1,1669 @@
+ argument  1 = /data/edo/nwchem/nwchem-cache1/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw
+
+
+
+============================== echo of input deck ==============================
+echo
+start libxc-h2o-camb3lyp-pol
+
+geometry units angstrom
+O      0.00000000     0.00000000     0.11726921
+H      0.75698224     0.00000000    -0.46907685
+H     -0.75698224     0.00000000    -0.46907685
+end
+
+basis spherical
+  * library aug-cc-pvdz
+end
+
+#set int:cando_txs f
+
+dft
+xc hyb_gga_xc_cam_b3lyp
+  direct
+  iterations 100
+end
+task dft energy
+
+property
+  center com
+  dipole
+  aoresponse 1 0.0
+end
+task dft property
+================================================================================
+
+
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = durian
+    program         = /data/edo/nwchem/nwchem-cache1/bin/LINUX64/nwchem
+    date            = Thu Jul  1 11:20:13 2021
+
+    compiled        = Thu_Jul_01_11:01:47_2021
+    source          = /data/edo/nwchem/nwchem-cache1
+    nwchem branch   = 7.0.0
+    nwchem revision = fe2d80d29e
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /data/edo/nwchem/nwchem-cache1/QA/tests/libxc-h2o-camb3lyp-pol/libxc-h2o-camb3lyp-pol.nw
+    prefix          = libxc-h2o-camb3lyp-pol.
+    data base       = ./libxc-h2o-camb3lyp-pol.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   13107194 doubles =    100.0 Mbytes
+    stack    =   13107199 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428793 doubles =    400.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ C2V symmetry detected
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                             Geometry "geometry" -> ""
+                             -------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000     0.11726921
+    2 H                    1.0000     0.75698224     0.00000000    -0.46907685
+    3 H                    1.0000    -0.75698224     0.00000000    -0.46907685
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+      H                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)       9.1920946687
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     2
+
+      Symmetry unique atoms
+
+     1    2
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       0.95751
+    2 Stretch                  1     3                       0.95751
+    3 Bend                     2     1     3               104.47845
+
+
+            XYZ format geometry
+            -------------------
+     3
+ geometry
+ O                     0.00000000     0.00000000     0.11726921
+ H                     0.75698224     0.00000000    -0.46907685
+ H                    -0.75698224     0.00000000    -0.46907685
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.80943  |     0.95751
+    3 H                |   1 O                |     1.80943  |     0.95751
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          2
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |   104.48
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          1
+ ==============================================================================
+
+
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.17200000E+04  0.000710
+  1 S  1.75900000E+03  0.005470
+  1 S  4.00800000E+02  0.027837
+  1 S  1.13700000E+02  0.104800
+  1 S  3.70300000E+01  0.283062
+  1 S  1.32700000E+01  0.448719
+  1 S  5.02500000E+00  0.270952
+  1 S  1.01300000E+00  0.015458
+
+  2 S  1.17200000E+04 -0.000160
+  2 S  1.75900000E+03 -0.001263
+  2 S  4.00800000E+02 -0.006267
+  2 S  1.13700000E+02 -0.025716
+  2 S  3.70300000E+01 -0.070924
+  2 S  1.32700000E+01 -0.165411
+  2 S  5.02500000E+00 -0.116955
+  2 S  1.01300000E+00  0.557368
+
+  3 S  3.02300000E-01  1.000000
+
+  4 S  7.89600000E-02  1.000000
+
+  5 P  1.77000000E+01  0.043018
+  5 P  3.85400000E+00  0.228913
+  5 P  1.04600000E+00  0.508728
+
+  6 P  2.75300000E-01  1.000000
+
+  7 P  6.85600000E-02  1.000000
+
+  8 D  1.18500000E+00  1.000000
+
+  9 D  3.32000000E-01  1.000000
+
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+
+  2 S  1.22000000E-01  1.000000
+
+  3 S  2.97400000E-02  1.000000
+
+  4 P  7.27000000E-01  1.000000
+
+  5 P  1.41000000E-01  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1         18
+        a2          4
+        b1         12
+        b2          7
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations: 100
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    41
+                     number of shells:    19
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                              hyb_gga_xc_cam_b3lyp  1.000
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.19
+           Beta            :  0.46
+           Gamma           :  0.33
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           9.0       434
+          H                   0.35       45          11.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    94
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        100 iters           100 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -75.76548395
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -75.929554
+ 1-e energy   =    -121.647436
+ 2-e energy   =      36.525787
+ HOMO         =      -0.482989
+ LUMO         =       0.012026
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 b1          4 a1          5 b2      
+     6 a1          7 b1          8 a1          9 b2         10 a1      
+    11 b1         12 b1         13 a1         14 a2         15 a1      
+
+   Time after variat. SCF:      0.2
+   Time prior to 1st pass:      0.2
+
+ Grid_pts file          = ./libxc-h2o-camb3lyp-pol.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.62             6618458
+          Stack Space remaining (MW):       13.11            13106836
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.3784625419 -8.56D+01  1.55D-02  3.56D-01     0.5
+ d= 0,ls=0.0,diis     2    -76.3797246803 -1.26D-03  5.94D-03  4.12D-01     0.8
+ d= 0,ls=0.0,diis     3    -76.4157473024 -3.60D-02  7.56D-04  5.59D-03     1.1
+ d= 0,ls=0.0,diis     4    -76.4162620157 -5.15D-04  1.33D-04  8.45D-05     1.4
+ d= 0,ls=0.0,diis     5    -76.4162711751 -9.16D-06  3.25D-05  9.61D-07     1.6
+ d= 0,ls=0.0,diis     6    -76.4162714189 -2.44D-07  4.27D-06  9.15D-09     1.9
+
+
+         Total DFT energy =      -76.416271418903
+      One electron energy =     -122.945024818037
+           Coulomb energy =       46.631904261408
+    Exchange-Corr. energy =       -9.295245530930
+ Nuclear repulsion energy =        9.192094668657
+
+ Numeric. integr. density =        9.999999202674
+
+     Total iterative time =      1.7s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                3.0          3.0
+                     a2                0.0          0.0
+                     b1                1.0          1.0
+                     b2                1.0          1.0
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.923253D+01  Symmetry=a1
+              MO Center=  6.4D-18,  2.7D-22,  1.2D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      1.004442  1 O  s          
+
+ Vector    2  Occ=2.000000D+00  E=-1.103974D+00  Symmetry=a1
+              MO Center=  1.7D-16,  5.5D-18, -8.0D-02, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.447603  1 O  s                  3      0.344781  1 O  s          
+    24      0.216693  2 H  s                 33      0.216693  3 H  s          
+     7     -0.110366  1 O  pz                 4      0.058715  1 O  s          
+    27     -0.036809  2 H  px                36      0.036809  3 H  px         
+
+ Vector    3  Occ=2.000000D+00  E=-6.096250D-01  Symmetry=b1
+              MO Center= -1.7D-16,  1.9D-31, -9.3D-02, r^2= 7.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.517739  1 O  px                24      0.361347  2 H  s          
+    33     -0.361347  3 H  s                  8      0.143761  1 O  px         
+    25      0.143430  2 H  s                 34     -0.143430  3 H  s          
+    22     -0.043686  1 O  d  1              29      0.031542  2 H  pz         
+    38     -0.031542  3 H  pz                17      0.026577  1 O  d  1       
+
+ Vector    4  Occ=2.000000D+00  E=-4.682979D-01  Symmetry=a1
+              MO Center= -8.1D-18,  1.8D-31,  1.8D-01, r^2= 7.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.554772  1 O  pz                 3      0.329946  1 O  s          
+    10      0.293455  1 O  pz                24     -0.207011  2 H  s          
+    33     -0.207011  3 H  s                  2      0.164672  1 O  s          
+     4      0.118299  1 O  s                 25     -0.074988  2 H  s          
+    34     -0.074988  3 H  s                 13      0.047161  1 O  pz         
+
+ Vector    5  Occ=2.000000D+00  E=-3.922863D-01  Symmetry=b2
+              MO Center= -1.2D-16,  7.2D-17,  7.2D-02, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.634248  1 O  py                 9      0.416385  1 O  py         
+    12      0.089327  1 O  py                31      0.029145  2 H  py         
+    40      0.029145  3 H  py                28      0.027306  2 H  py         
+    37      0.027306  3 H  py         
+
+ Vector    6  Occ=0.000000D+00  E= 3.093891D-03  Symmetry=a1
+              MO Center= -1.2D-14, -4.5D-17, -7.7D-01, r^2= 8.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.886580  1 O  s                 26     -0.667668  2 H  s          
+    35     -0.667668  3 H  s                 25     -0.335715  2 H  s          
+    34     -0.335715  3 H  s                  3      0.244945  1 O  s          
+    10     -0.131107  1 O  pz                 7     -0.111847  1 O  pz         
+     2      0.100588  1 O  s                 13     -0.093683  1 O  pz         
+
+ Vector    7  Occ=0.000000D+00  E= 4.022307D-02  Symmetry=b1
+              MO Center=  1.1D-14,  6.9D-31, -7.7D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.698136  2 H  s                 35     -2.698136  3 H  s          
+    11     -0.651673  1 O  px                25      0.471646  2 H  s          
+    34     -0.471646  3 H  s                  8     -0.151982  1 O  px         
+     5     -0.118694  1 O  px                32      0.076003  2 H  pz         
+    41     -0.076003  3 H  pz                30     -0.041854  2 H  px         
+
+ Vector    8  Occ=0.000000D+00  E= 1.289031D-01  Symmetry=a1
+              MO Center=  6.7D-15,  1.2D-16,  2.2D-01, r^2= 9.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.837474  1 O  s                 13     -1.590945  1 O  pz         
+    25     -1.411143  2 H  s                 34     -1.411143  3 H  s          
+    26     -0.780139  2 H  s                 35     -0.780139  3 H  s          
+    30      0.331981  2 H  px                39     -0.331981  3 H  px         
+     3      0.264767  1 O  s                  7      0.235903  1 O  pz         
+
+ Vector    9  Occ=0.000000D+00  E= 1.512374D-01  Symmetry=b2
+              MO Center= -3.6D-15, -2.3D-15,  3.2D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.357364  1 O  py                 9     -0.258861  1 O  py         
+     6     -0.224356  1 O  py                31     -0.213735  2 H  py         
+    40     -0.213735  3 H  py                20     -0.044930  1 O  d -1       
+
+ Vector   10  Occ=0.000000D+00  E= 1.645274D-01  Symmetry=a1
+              MO Center=  2.2D-16, -3.5D-16, -8.0D-02, r^2= 7.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      1.642920  1 O  s                 13      0.862924  1 O  pz         
+    26     -0.591215  2 H  s                 35     -0.591215  3 H  s          
+    32     -0.345120  2 H  pz                41     -0.345120  3 H  pz         
+    30      0.324963  2 H  px                39     -0.324963  3 H  px         
+     2     -0.186487  1 O  s                  3     -0.181550  1 O  s          
+
+ Vector   11  Occ=0.000000D+00  E= 1.850838D-01  Symmetry=b1
+              MO Center= -2.4D-15,  3.4D-29, -4.4D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.808746  2 H  s                 35     -2.808746  3 H  s          
+    11     -2.394642  1 O  px                25      1.738146  2 H  s          
+    34     -1.738146  3 H  s                 30     -0.594641  2 H  px         
+    39     -0.594641  3 H  px                32      0.567444  2 H  pz         
+    41     -0.567444  3 H  pz                 5      0.294639  1 O  px         
+
+ Vector   12  Occ=0.000000D+00  E= 2.146403D-01  Symmetry=b1
+              MO Center=  7.2D-15,  4.7D-16,  2.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.925882  1 O  px                25     -1.830914  2 H  s          
+    34      1.830914  3 H  s                 26     -0.684103  2 H  s          
+    35      0.684103  3 H  s                  8      0.331758  1 O  px         
+    32      0.222292  2 H  pz                41     -0.222292  3 H  pz         
+    24     -0.197575  2 H  s                 33      0.197575  3 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 2.626934D-01  Symmetry=a1
+              MO Center= -5.5D-15,  3.9D-15, -1.6D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.572716  1 O  s                 25     -2.318721  2 H  s          
+    34     -2.318721  3 H  s                 13     -0.593199  1 O  pz         
+    32     -0.491126  2 H  pz                41     -0.491126  3 H  pz         
+    26     -0.337297  2 H  s                 35     -0.337297  3 H  s          
+    30     -0.313678  2 H  px                39      0.313678  3 H  px         
+
+ Vector   14  Occ=0.000000D+00  E= 3.163960D-01  Symmetry=a2
+              MO Center=  3.6D-15, -2.7D-16, -5.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.115138  2 H  py                40     -1.115138  3 H  py         
+    19     -0.096814  1 O  d -2              14      0.036673  1 O  d -2       
+
+ Vector   15  Occ=0.000000D+00  E= 3.306027D-01  Symmetry=a1
+              MO Center= -7.0D-15, -7.8D-16, -1.4D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.585521  1 O  s                 25     -2.367307  2 H  s          
+    34     -2.367307  3 H  s                 13     -1.912712  1 O  pz         
+    10     -0.720610  1 O  pz                32      0.651923  2 H  pz         
+    41      0.651923  3 H  pz                30      0.389809  2 H  px         
+    39     -0.389809  3 H  px                26     -0.341348  2 H  s          
+
+ Vector   16  Occ=0.000000D+00  E= 3.603059D-01  Symmetry=b2
+              MO Center= -1.3D-17, -6.1D-16, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.230605  1 O  py                31     -1.181666  2 H  py         
+    40     -1.181666  3 H  py                 9      0.603246  1 O  py         
+     6      0.171317  1 O  py                20     -0.042779  1 O  d -1       
+
+ Vector   17  Occ=0.000000D+00  E= 4.752100D-01  Symmetry=b1
+              MO Center=  2.5D-15, -1.3D-16, -3.9D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      2.189076  1 O  px                30     -2.079054  2 H  px         
+    39     -2.079054  3 H  px                32     -1.159927  2 H  pz         
+    41      1.159927  3 H  pz                26     -0.950362  2 H  s          
+    35      0.950362  3 H  s                 25      0.871135  2 H  s          
+    34     -0.871135  3 H  s                  8      0.220144  1 O  px         
+
+ Vector   18  Occ=0.000000D+00  E= 5.478249D-01  Symmetry=a1
+              MO Center=  7.6D-15, -4.2D-18, -6.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.394446  1 O  s                 25     -3.023219  2 H  s          
+    34     -3.023219  3 H  s                  3      2.566242  1 O  s          
+    30      1.304196  2 H  px                39     -1.304196  3 H  px         
+    32     -1.151884  2 H  pz                41     -1.151884  3 H  pz         
+    26     -0.576366  2 H  s                 35     -0.576366  3 H  s          
+
+ Vector   19  Occ=0.000000D+00  E= 5.676630D-01  Symmetry=b1
+              MO Center= -2.1D-14, -1.1D-30, -3.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      7.529926  2 H  s                 34     -7.529926  3 H  s          
+    30     -3.169692  2 H  px                39     -3.169692  3 H  px         
+    11     -2.088585  1 O  px                32      1.552645  2 H  pz         
+    41     -1.552645  3 H  pz                 8     -1.498758  1 O  px         
+    26      1.418512  2 H  s                 35     -1.418512  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 6.773916D-01  Symmetry=b1
+              MO Center= -4.0D-14, -6.7D-17, -1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      4.692637  2 H  s                 34     -4.692637  3 H  s          
+    11     -1.801881  1 O  px                30     -1.110212  2 H  px         
+    39     -1.110212  3 H  px                 8     -0.724153  1 O  px         
+    22     -0.654193  1 O  d  1              26      0.495710  2 H  s          
+    35     -0.495710  3 H  s                 24     -0.444881  2 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 7.956311D-01  Symmetry=a1
+              MO Center=  3.5D-14, -8.3D-18, -2.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.455550  1 O  s                 25     -3.681438  2 H  s          
+    34     -3.681438  3 H  s                 13     -1.355012  1 O  pz         
+     3      1.196588  1 O  s                 23      0.685929  1 O  d  2       
+    24      0.544422  2 H  s                 33      0.544422  3 H  s          
+    32     -0.387715  2 H  pz                41     -0.387715  3 H  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 9.626854D-01  Symmetry=b2
+              MO Center= -1.5D-14, -3.4D-16,  4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.091654  1 O  d -1              12     -0.765218  1 O  py         
+    31      0.576384  2 H  py                40      0.576384  3 H  py         
+     6     -0.244527  1 O  py                 9      0.055920  1 O  py         
+
+ Vector   23  Occ=0.000000D+00  E= 9.758164D-01  Symmetry=a1
+              MO Center= -4.2D-15,  1.3D-17,  4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21     -1.106283  1 O  d  0               4      1.090955  1 O  s          
+    25     -0.765840  2 H  s                 34     -0.765840  3 H  s          
+    32     -0.699537  2 H  pz                41     -0.699537  3 H  pz         
+     3      0.638177  1 O  s                 13      0.499472  1 O  pz         
+    10     -0.176092  1 O  pz                 7      0.169519  1 O  pz         
+
+ Vector   24  Occ=0.000000D+00  E= 1.011234D+00  Symmetry=a2
+              MO Center=  1.6D-14, -1.4D-15, -1.8D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.222812  1 O  d -2              31     -0.770196  2 H  py         
+    40      0.770196  3 H  py                28      0.043728  2 H  py         
+    37     -0.043728  3 H  py         
+
+ Vector   25  Occ=0.000000D+00  E= 1.125707D+00  Symmetry=a1
+              MO Center=  4.4D-15, -5.4D-17, -1.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.512863  1 O  s                 25     -2.528662  2 H  s          
+    34     -2.528662  3 H  s                  3      1.525203  1 O  s          
+    10     -1.264677  1 O  pz                13     -0.789862  1 O  pz         
+    23     -0.765207  1 O  d  2              30      0.723105  2 H  px         
+    39     -0.723105  3 H  px                 7      0.574023  1 O  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 1.255406D+00  Symmetry=b2
+              MO Center= -6.7D-15,  1.2D-16, -2.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.632738  1 O  py                 6     -0.953252  1 O  py         
+    31     -0.626389  2 H  py                40     -0.626389  3 H  py         
+    20     -0.451564  1 O  d -1              12      0.171243  1 O  py         
+
+ Vector   27  Occ=0.000000D+00  E= 1.281297D+00  Symmetry=b1
+              MO Center=  3.1D-14,  1.5D-15,  2.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      4.761488  2 H  s                 34     -4.761488  3 H  s          
+     8     -2.056658  1 O  px                30     -1.350493  2 H  px         
+    39     -1.350493  3 H  px                32      1.167265  2 H  pz         
+    41     -1.167265  3 H  pz                11     -1.147668  1 O  px         
+    22      0.775405  1 O  d  1               5      0.606252  1 O  px         
+
+ Vector   28  Occ=0.000000D+00  E= 1.375494D+00  Symmetry=a1
+              MO Center= -3.1D-14,  1.8D-16,  2.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -1.572587  1 O  pz                 4      1.431332  1 O  s          
+    24     -0.883682  2 H  s                 33     -0.883682  3 H  s          
+    23      0.814403  1 O  d  2               7      0.653032  1 O  pz         
+     2      0.517466  1 O  s                  3     -0.440720  1 O  s          
+    25     -0.289658  2 H  s                 34     -0.289658  3 H  s          
+
+ Vector   29  Occ=0.000000D+00  E= 1.805713D+00  Symmetry=b1
+              MO Center=  3.0D-15, -7.8D-20, -3.0D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.042529  1 O  px                25     -0.796647  2 H  s          
+    34      0.796647  3 H  s                  8      0.778227  1 O  px         
+    22      0.672428  1 O  d  1              29      0.659137  2 H  pz         
+    38     -0.659137  3 H  pz                32     -0.652138  2 H  pz         
+    41      0.652138  3 H  pz                27      0.494316  2 H  px         
+
+ Vector   30  Occ=0.000000D+00  E= 1.821803D+00  Symmetry=a2
+              MO Center=  6.2D-14, -1.5D-16, -2.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28     -0.947846  2 H  py                37      0.947846  3 H  py         
+    19      0.877334  1 O  d -2              31      0.088193  2 H  py         
+    40     -0.088193  3 H  py                14     -0.071885  1 O  d -2       
+
+ Vector   31  Occ=0.000000D+00  E= 1.916270D+00  Symmetry=b2
+              MO Center= -5.5D-14, -4.4D-17, -4.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.993673  2 H  py                37      0.993673  3 H  py         
+     9     -0.786271  1 O  py                20      0.701369  1 O  d -1       
+    12      0.173674  1 O  py                31     -0.085309  2 H  py         
+    40     -0.085309  3 H  py                15     -0.061775  1 O  d -1       
+
+ Vector   32  Occ=0.000000D+00  E= 2.178354D+00  Symmetry=a1
+              MO Center= -2.5D-14,  5.7D-17, -2.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.737539  1 O  s                  4      1.319828  1 O  s          
+    21     -1.288731  1 O  d  0              25     -1.064006  2 H  s          
+    34     -1.064006  3 H  s                 29     -0.959254  2 H  pz         
+    38     -0.959254  3 H  pz                23      0.738512  1 O  d  2       
+     2     -0.655544  1 O  s                 27     -0.639410  2 H  px         
+
+ Vector   33  Occ=0.000000D+00  E= 2.215286D+00  Symmetry=b1
+              MO Center=  1.9D-14,  4.3D-18, -3.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.579693  2 H  s                 34     -2.579693  3 H  s          
+     8     -1.904097  1 O  px                30     -1.208930  2 H  px         
+    39     -1.208930  3 H  px                 5      0.917127  1 O  px         
+    27      0.710676  2 H  px                36      0.710676  3 H  px         
+    24      0.643414  2 H  s                 33     -0.643414  3 H  s          
+
+ Vector   34  Occ=0.000000D+00  E= 2.359966D+00  Symmetry=a1
+              MO Center=  1.8D-15,  9.8D-18, -3.9D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      2.041687  1 O  s                  2     -1.618469  1 O  s          
+     4      1.394736  1 O  s                 25     -0.997344  2 H  s          
+    34     -0.997344  3 H  s                  1     -0.720217  1 O  s          
+    29      0.586859  2 H  pz                30      0.585147  2 H  px         
+    38      0.586859  3 H  pz                39     -0.585147  3 H  px         
+
+ Vector   35  Occ=0.000000D+00  E= 2.471253D+00  Symmetry=b1
+              MO Center=  5.7D-14,  6.6D-17, -2.2D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      4.461475  2 H  s                 34     -4.461475  3 H  s          
+     8     -3.798877  1 O  px                24      2.186833  2 H  s          
+    33     -2.186833  3 H  s                 22     -1.966388  1 O  d  1       
+    30     -1.313194  2 H  px                39     -1.313194  3 H  px         
+    11     -1.193078  1 O  px                29      0.633524  2 H  pz         
+
+ Vector   36  Occ=0.000000D+00  E= 2.716559D+00  Symmetry=a1
+              MO Center= -2.2D-14,  5.3D-17, -1.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      5.736400  1 O  s                  4      4.452283  1 O  s          
+    25     -3.226241  2 H  s                 34     -3.226241  3 H  s          
+    10     -2.388539  1 O  pz                24     -1.689310  2 H  s          
+    33     -1.689310  3 H  s                  2     -1.394437  1 O  s          
+    27      0.910996  2 H  px                36     -0.910996  3 H  px         
+
+ Vector   37  Occ=0.000000D+00  E= 3.361833D+00  Symmetry=b2
+              MO Center=  6.6D-16,  2.3D-17,  1.3D-01, r^2= 7.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.193618  1 O  d -1              20     -0.678432  1 O  d -1       
+    12      0.317677  1 O  py                31     -0.307454  2 H  py         
+    40     -0.307454  3 H  py                 9      0.164802  1 O  py         
+    28      0.108748  2 H  py                37      0.108748  3 H  py         
+     6     -0.046048  1 O  py         
+
+ Vector   38  Occ=0.000000D+00  E= 3.375768D+00  Symmetry=a1
+              MO Center=  2.1D-16,  1.5D-17,  1.3D-01, r^2= 7.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.194172  1 O  d  0               3      0.647072  1 O  s          
+    21     -0.624142  1 O  d  0              32     -0.320602  2 H  pz         
+    41     -0.320602  3 H  pz                 4      0.264682  1 O  s          
+    13      0.242381  1 O  pz                25     -0.221908  2 H  s          
+    34     -0.221908  3 H  s                  2     -0.186537  1 O  s          
+
+ Vector   39  Occ=0.000000D+00  E= 3.388675D+00  Symmetry=a2
+              MO Center= -9.5D-16, -1.0D-16,  8.0D-02, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.206249  1 O  d -2              19     -0.706047  1 O  d -2       
+    31      0.333385  2 H  py                40     -0.333385  3 H  py         
+    28     -0.130631  2 H  py                37      0.130631  3 H  py         
+
+ Vector   40  Occ=0.000000D+00  E= 3.697857D+00  Symmetry=a1
+              MO Center=  8.5D-15,  4.9D-18,  2.3D-03, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      3.570565  1 O  s                  4      1.648342  1 O  s          
+    10     -1.451850  1 O  pz                25     -1.339147  2 H  s          
+    34     -1.339147  3 H  s                 24     -1.280332  2 H  s          
+    33     -1.280332  3 H  s                 18      1.215938  1 O  d  2       
+    27      0.706795  2 H  px                36     -0.706795  3 H  px         
+
+ Vector   41  Occ=0.000000D+00  E= 3.963339D+00  Symmetry=b1
+              MO Center= -2.2D-14,  1.6D-18,  4.0D-02, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25     -2.506327  2 H  s                 34      2.506327  3 H  s          
+     8      2.457456  1 O  px                24     -1.528998  2 H  s          
+    33      1.528998  3 H  s                 17      1.330184  1 O  d  1       
+    30      0.696804  2 H  px                39      0.696804  3 H  px         
+    27      0.676216  2 H  px                36      0.676216  3 H  px         
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.09760123
+
+ moments of inertia (a.u.)
+ ------------------
+           2.197735387303           0.000000000000           0.000000000000
+           0.000000000000           6.322357589609           0.000000000000
+           0.000000000000           0.000000000000           4.124622202307
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
+
+     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -0.744440     -0.372220     -0.372220      0.000000
+
+     2   2 0 0     -3.379074     -3.735836     -3.735836      4.092598
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0     -5.815539     -2.907770     -2.907770      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -4.841276     -3.402829     -3.402829      1.964381
+
+
+ Task  times  cpu:        1.5s     wall:        1.9s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+                              NWChem Property Module
+                              ----------------------
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations: 100
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    41
+                     number of shells:    19
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                              hyb_gga_xc_cam_b3lyp  1.000
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.19
+           Beta            :  0.46
+           Gamma           :  0.33
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           9.0       434
+          H                   0.35       45          11.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:   139
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters        100 iters           100 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:      2.0
+   Time prior to 1st pass:      2.0
+
+ Grid_pts file          = ./libxc-h2o-camb3lyp-pol.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     23        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.53             6532434
+          Stack Space remaining (MW):       13.11            13106836
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4162714228 -8.56D+01  3.52D-07  1.57D-10     2.5
+ d= 0,ls=0.0,diis     2    -76.4162714229 -5.95D-11  1.20D-07  4.72D-11     2.9
+
+
+         Total DFT energy =      -76.416271422861
+      One electron energy =     -122.944922329044
+           Coulomb energy =       46.631784762137
+    Exchange-Corr. energy =       -9.295228524611
+ Nuclear repulsion energy =        9.192094668657
+
+ Numeric. integr. density =        9.999999202411
+
+     Total iterative time =      1.0s
+
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-1.923253D+01
+              MO Center= -1.1D-14, -1.5D-14,  1.2D-01, r^2= 1.5D-02
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      1.004442  1 O  s          
+
+ Vector    2  Occ=2.000000D+00  E=-1.103974D+00
+              MO Center= -1.9D-11, -1.6D-11, -8.0D-02, r^2= 5.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.447603  1 O  s                  3      0.344780  1 O  s          
+    24      0.216694  2 H  s                 33      0.216694  3 H  s          
+     7     -0.110366  1 O  pz                 4      0.058714  1 O  s          
+    27     -0.036809  2 H  px                36      0.036809  3 H  px         
+
+ Vector    3  Occ=2.000000D+00  E=-6.096255D-01
+              MO Center= -6.1D-11,  6.8D-11, -9.3D-02, r^2= 7.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.517739  1 O  px                24      0.361347  2 H  s          
+    33     -0.361347  3 H  s                  8      0.143761  1 O  px         
+    25      0.143431  2 H  s                 34     -0.143431  3 H  s          
+    22     -0.043686  1 O  d  1              29      0.031542  2 H  pz         
+    38     -0.031542  3 H  pz                17      0.026577  1 O  d  1       
+
+ Vector    4  Occ=2.000000D+00  E=-4.682987D-01
+              MO Center=  1.5D-11,  3.8D-11,  1.8D-01, r^2= 7.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.554774  1 O  pz                 3      0.329944  1 O  s          
+    10      0.293456  1 O  pz                24     -0.207009  2 H  s          
+    33     -0.207009  3 H  s                  2      0.164671  1 O  s          
+     4      0.118301  1 O  s                 25     -0.074987  2 H  s          
+    34     -0.074987  3 H  s                 13      0.047159  1 O  pz         
+
+ Vector    5  Occ=2.000000D+00  E=-3.922862D-01
+              MO Center=  3.1D-11, -1.0D-10,  7.2D-02, r^2= 7.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.634247  1 O  py                 9      0.416384  1 O  py         
+    12      0.089327  1 O  py                31      0.029147  2 H  py         
+    40      0.029147  3 H  py                28      0.027306  2 H  py         
+    37      0.027306  3 H  py         
+
+ Vector    6  Occ=0.000000D+00  E= 3.093450D-03
+              MO Center= -2.2D-08, -2.2D-09, -7.7D-01, r^2= 8.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.886592  1 O  s                 26     -0.667670  2 H  s          
+    35     -0.667670  3 H  s                 25     -0.335720  2 H  s          
+    34     -0.335720  3 H  s                  3      0.244948  1 O  s          
+    10     -0.131107  1 O  pz                 7     -0.111844  1 O  pz         
+     2      0.100589  1 O  s                 13     -0.093681  1 O  pz         
+
+ Vector    7  Occ=0.000000D+00  E= 4.022234D-02
+              MO Center=  1.3D-08,  2.8D-10, -7.7D-01, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.698148  2 H  s                 35     -2.698148  3 H  s          
+    11     -0.651685  1 O  px                25      0.471658  2 H  s          
+    34     -0.471658  3 H  s                  8     -0.151983  1 O  px         
+     5     -0.118693  1 O  px                32      0.076006  2 H  pz         
+    41     -0.076006  3 H  pz                30     -0.041858  2 H  px         
+
+ Vector    8  Occ=0.000000D+00  E= 1.289025D-01
+              MO Center=  2.5D-09,  1.2D-09,  2.2D-01, r^2= 9.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.837509  1 O  s                 13     -1.590930  1 O  pz         
+    25     -1.411145  2 H  s                 34     -1.411145  3 H  s          
+    26     -0.780151  2 H  s                 35     -0.780151  3 H  s          
+    30      0.331986  2 H  px                39     -0.331986  3 H  px         
+     3      0.264765  1 O  s                  7      0.235902  1 O  pz         
+
+ Vector    9  Occ=0.000000D+00  E= 1.512377D-01
+              MO Center= -4.1D-11,  1.6D-10,  3.2D-01, r^2= 6.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.357364  1 O  py                 9     -0.258863  1 O  py         
+     6     -0.224357  1 O  py                31     -0.213735  2 H  py         
+    40     -0.213735  3 H  py                20     -0.044930  1 O  d -1       
+
+ Vector   10  Occ=0.000000D+00  E= 1.645276D-01
+              MO Center= -1.5D-08,  1.7D-10, -8.0D-02, r^2= 7.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      1.642834  1 O  s                 13      0.862955  1 O  pz         
+    26     -0.591199  2 H  s                 35     -0.591199  3 H  s          
+    32     -0.345115  2 H  pz                41     -0.345115  3 H  pz         
+    30      0.324959  2 H  px                39     -0.324959  3 H  px         
+     2     -0.186486  1 O  s                  3     -0.181555  1 O  s          
+
+ Vector   11  Occ=0.000000D+00  E= 1.850833D-01
+              MO Center=  1.8D-08, -4.8D-10, -4.4D-01, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      2.808729  2 H  s                 35     -2.808729  3 H  s          
+    11     -2.394623  1 O  px                25      1.738131  2 H  s          
+    34     -1.738131  3 H  s                 30     -0.594643  2 H  px         
+    39     -0.594643  3 H  px                32      0.567448  2 H  pz         
+    41     -0.567448  3 H  pz                 5      0.294641  1 O  px         
+
+ Vector   12  Occ=0.000000D+00  E= 2.146402D-01
+              MO Center=  4.5D-09, -9.7D-11,  2.1D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.925906  1 O  px                25     -1.830938  2 H  s          
+    34      1.830938  3 H  s                 26     -0.684130  2 H  s          
+    35      0.684130  3 H  s                  8      0.331759  1 O  px         
+    32      0.222287  2 H  pz                41     -0.222287  3 H  pz         
+    24     -0.197575  2 H  s                 33      0.197575  3 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 2.626931D-01
+              MO Center= -9.0D-10, -3.1D-10, -1.6D-01, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.572705  1 O  s                 25     -2.318712  2 H  s          
+    34     -2.318712  3 H  s                 13     -0.593189  1 O  pz         
+    32     -0.491127  2 H  pz                41     -0.491127  3 H  pz         
+    26     -0.337297  2 H  s                 35     -0.337297  3 H  s          
+    30     -0.313678  2 H  px                39      0.313678  3 H  px         
+
+ Vector   14  Occ=0.000000D+00  E= 3.163955D-01
+              MO Center= -1.0D-10,  1.0D-09, -5.1D-01, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      1.115138  2 H  py                40     -1.115138  3 H  py         
+    19     -0.096814  1 O  d -2              14      0.036673  1 O  d -2       
+
+ Vector   15  Occ=0.000000D+00  E= 3.306023D-01
+              MO Center= -1.4D-09,  4.2D-10, -1.4D-01, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.585543  1 O  s                 25     -2.367317  2 H  s          
+    34     -2.367317  3 H  s                 13     -1.912715  1 O  pz         
+    10     -0.720612  1 O  pz                32      0.651920  2 H  pz         
+    41      0.651920  3 H  pz                30      0.389812  2 H  px         
+    39     -0.389812  3 H  px                26     -0.341350  2 H  s          
+
+ Vector   16  Occ=0.000000D+00  E= 3.603055D-01
+              MO Center=  1.1D-10,  3.2D-10, -3.7D-01, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.230606  1 O  py                31     -1.181667  2 H  py         
+    40     -1.181667  3 H  py                 9      0.603247  1 O  py         
+     6      0.171318  1 O  py                20     -0.042779  1 O  d -1       
+
+ Vector   17  Occ=0.000000D+00  E= 4.752096D-01
+              MO Center=  1.4D-09,  8.2D-11, -3.9D-01, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      2.189072  1 O  px                30     -2.079061  2 H  px         
+    39     -2.079061  3 H  px                32     -1.159923  2 H  pz         
+    41      1.159923  3 H  pz                26     -0.950358  2 H  s          
+    35      0.950358  3 H  s                 25      0.871150  2 H  s          
+    34     -0.871150  3 H  s                  8      0.220141  1 O  px         
+
+ Vector   18  Occ=0.000000D+00  E= 5.478244D-01
+              MO Center=  5.7D-09, -6.8D-11, -6.1D-01, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.394431  1 O  s                 25     -3.023212  2 H  s          
+    34     -3.023212  3 H  s                  3      2.566241  1 O  s          
+    30      1.304194  2 H  px                39     -1.304194  3 H  px         
+    32     -1.151885  2 H  pz                41     -1.151885  3 H  pz         
+    26     -0.576364  2 H  s                 35     -0.576364  3 H  s          
+
+ Vector   19  Occ=0.000000D+00  E= 5.676629D-01
+              MO Center= -6.0D-09, -3.3D-10, -3.8D-01, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      7.529907  2 H  s                 34     -7.529907  3 H  s          
+    30     -3.169685  2 H  px                39     -3.169685  3 H  px         
+    11     -2.088579  1 O  px                32      1.552645  2 H  pz         
+    41     -1.552645  3 H  pz                 8     -1.498755  1 O  px         
+    26      1.418508  2 H  s                 35     -1.418508  3 H  s          
+
+ Vector   20  Occ=0.000000D+00  E= 6.773911D-01
+              MO Center= -1.8D-09,  3.2D-11, -1.3D-01, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      4.692663  2 H  s                 34     -4.692663  3 H  s          
+    11     -1.801890  1 O  px                30     -1.110221  2 H  px         
+    39     -1.110221  3 H  px                 8     -0.724159  1 O  px         
+    22     -0.654191  1 O  d  1              26      0.495715  2 H  s          
+    35     -0.495715  3 H  s                 24     -0.444881  2 H  s          
+
+ Vector   21  Occ=0.000000D+00  E= 7.956305D-01
+              MO Center=  1.4D-09, -7.7D-10, -2.6D-01, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.455558  1 O  s                 25     -3.681444  2 H  s          
+    34     -3.681444  3 H  s                 13     -1.355011  1 O  pz         
+     3      1.196591  1 O  s                 23      0.685928  1 O  d  2       
+    24      0.544424  2 H  s                 33      0.544424  3 H  s          
+    32     -0.387717  2 H  pz                41     -0.387717  3 H  pz         
+
+ Vector   22  Occ=0.000000D+00  E= 9.626860D-01
+              MO Center=  2.2D-10,  2.3D-10,  4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.091654  1 O  d -1              12     -0.765218  1 O  py         
+    31      0.576385  2 H  py                40      0.576385  3 H  py         
+     6     -0.244525  1 O  py                 9      0.055918  1 O  py         
+
+ Vector   23  Occ=0.000000D+00  E= 9.758169D-01
+              MO Center= -8.1D-11,  2.3D-10,  4.1D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21     -1.106284  1 O  d  0               4      1.090936  1 O  s          
+    25     -0.765828  2 H  s                 34     -0.765828  3 H  s          
+    32     -0.699537  2 H  pz                41     -0.699537  3 H  pz         
+     3      0.638172  1 O  s                 13      0.499476  1 O  pz         
+    10     -0.176087  1 O  pz                 7      0.169516  1 O  pz         
+
+ Vector   24  Occ=0.000000D+00  E= 1.011234D+00
+              MO Center= -6.2D-10,  7.9D-10, -1.8D-02, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.222811  1 O  d -2              31     -0.770196  2 H  py         
+    40      0.770196  3 H  py                28      0.043728  2 H  py         
+    37     -0.043728  3 H  py         
+
+ Vector   25  Occ=0.000000D+00  E= 1.125707D+00
+              MO Center= -3.8D-10,  1.3D-09, -1.6D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.512863  1 O  s                 25     -2.528662  2 H  s          
+    34     -2.528662  3 H  s                  3      1.525207  1 O  s          
+    10     -1.264677  1 O  pz                13     -0.789860  1 O  pz         
+    23     -0.765207  1 O  d  2              30      0.723106  2 H  px         
+    39     -0.723106  3 H  px                 7      0.574023  1 O  pz         
+
+ Vector   26  Occ=0.000000D+00  E= 1.255406D+00
+              MO Center= -4.7D-11,  6.5D-10, -2.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.632738  1 O  py                 6     -0.953252  1 O  py         
+    31     -0.626388  2 H  py                40     -0.626388  3 H  py         
+    20     -0.451562  1 O  d -1              12      0.171242  1 O  py         
+
+ Vector   27  Occ=0.000000D+00  E= 1.281297D+00
+              MO Center=  1.3D-09, -5.1D-10,  2.7D-01, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      4.761484  2 H  s                 34     -4.761484  3 H  s          
+     8     -2.056658  1 O  px                30     -1.350491  2 H  px         
+    39     -1.350491  3 H  px                32      1.167265  2 H  pz         
+    41     -1.167265  3 H  pz                11     -1.147667  1 O  px         
+    22      0.775405  1 O  d  1               5      0.606251  1 O  px         
+
+ Vector   28  Occ=0.000000D+00  E= 1.375494D+00
+              MO Center= -5.7D-10, -1.7D-09,  2.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -1.572589  1 O  pz                 4      1.431338  1 O  s          
+    24     -0.883682  2 H  s                 33     -0.883682  3 H  s          
+    23      0.814404  1 O  d  2               7      0.653032  1 O  pz         
+     2      0.517466  1 O  s                  3     -0.440716  1 O  s          
+    25     -0.289663  2 H  s                 34     -0.289663  3 H  s          
+
+ Vector   29  Occ=0.000000D+00  E= 1.805712D+00
+              MO Center= -7.0D-10, -1.6D-09, -3.0D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.042528  1 O  px                25     -0.796643  2 H  s          
+    34      0.796643  3 H  s                  8      0.778223  1 O  px         
+    22      0.672427  1 O  d  1              29      0.659137  2 H  pz         
+    38     -0.659137  3 H  pz                32     -0.652138  2 H  pz         
+    41      0.652138  3 H  pz                27      0.494316  2 H  px         
+
+ Vector   30  Occ=0.000000D+00  E= 1.821802D+00
+              MO Center=  1.1D-10,  1.4D-09, -2.6D-01, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28     -0.947846  2 H  py                37      0.947846  3 H  py         
+    19      0.877335  1 O  d -2              31      0.088193  2 H  py         
+    40     -0.088193  3 H  py                14     -0.071885  1 O  d -2       
+
+ Vector   31  Occ=0.000000D+00  E= 1.916269D+00
+              MO Center=  2.4D-10,  2.2D-10, -4.1D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.993673  2 H  py                37      0.993673  3 H  py         
+     9     -0.786271  1 O  py                20      0.701369  1 O  d -1       
+    12      0.173674  1 O  py                31     -0.085308  2 H  py         
+    40     -0.085308  3 H  py                15     -0.061775  1 O  d -1       
+
+ Vector   32  Occ=0.000000D+00  E= 2.178353D+00
+              MO Center= -1.3D-09,  9.4D-11, -2.1D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.737532  1 O  s                  4      1.319822  1 O  s          
+    21     -1.288732  1 O  d  0              25     -1.064002  2 H  s          
+    34     -1.064002  3 H  s                 29     -0.959255  2 H  pz         
+    38     -0.959255  3 H  pz                23      0.738512  1 O  d  2       
+     2     -0.655541  1 O  s                 27     -0.639410  2 H  px         
+
+ Vector   33  Occ=0.000000D+00  E= 2.215285D+00
+              MO Center= -3.3D-09,  9.1D-11, -3.5D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      2.579693  2 H  s                 34     -2.579693  3 H  s          
+     8     -1.904096  1 O  px                30     -1.208930  2 H  px         
+    39     -1.208930  3 H  px                 5      0.917128  1 O  px         
+    27      0.710676  2 H  px                36      0.710676  3 H  px         
+    24      0.643413  2 H  s                 33     -0.643413  3 H  s          
+
+ Vector   34  Occ=0.000000D+00  E= 2.359966D+00
+              MO Center=  4.2D-09,  1.7D-10, -3.9D-01, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      2.041684  1 O  s                  2     -1.618469  1 O  s          
+     4      1.394733  1 O  s                 25     -0.997342  2 H  s          
+    34     -0.997342  3 H  s                  1     -0.720217  1 O  s          
+    29      0.586858  2 H  pz                30      0.585147  2 H  px         
+    38      0.586858  3 H  pz                39     -0.585147  3 H  px         
+
+ Vector   35  Occ=0.000000D+00  E= 2.471252D+00
+              MO Center=  5.9D-09, -4.8D-10, -2.2D-01, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      4.461478  2 H  s                 34     -4.461478  3 H  s          
+     8     -3.798879  1 O  px                24      2.186834  2 H  s          
+    33     -2.186834  3 H  s                 22     -1.966389  1 O  d  1       
+    30     -1.313194  2 H  px                39     -1.313194  3 H  px         
+    11     -1.193079  1 O  px                29      0.633524  2 H  pz         
+
+ Vector   36  Occ=0.000000D+00  E= 2.716559D+00
+              MO Center= -3.3D-09, -3.0D-13, -1.4D-01, r^2= 1.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      5.736404  1 O  s                  4      4.452285  1 O  s          
+    25     -3.226243  2 H  s                 34     -3.226243  3 H  s          
+    10     -2.388540  1 O  pz                24     -1.689310  2 H  s          
+    33     -1.689310  3 H  s                  2     -1.394439  1 O  s          
+    27      0.910996  2 H  px                36     -0.910996  3 H  px         
+
+ Vector   37  Occ=0.000000D+00  E= 3.361833D+00
+              MO Center= -4.8D-11,  6.0D-11,  1.3D-01, r^2= 7.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.193618  1 O  d -1              20     -0.678432  1 O  d -1       
+    12      0.317677  1 O  py                31     -0.307454  2 H  py         
+    40     -0.307454  3 H  py                 9      0.164802  1 O  py         
+    28      0.108748  2 H  py                37      0.108748  3 H  py         
+     6     -0.046048  1 O  py         
+
+ Vector   38  Occ=0.000000D+00  E= 3.375768D+00
+              MO Center=  3.4D-11, -3.8D-11,  1.3D-01, r^2= 7.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.194172  1 O  d  0               3      0.647071  1 O  s          
+    21     -0.624142  1 O  d  0              32     -0.320602  2 H  pz         
+    41     -0.320602  3 H  pz                 4      0.264682  1 O  s          
+    13      0.242381  1 O  pz                25     -0.221908  2 H  s          
+    34     -0.221908  3 H  s                  2     -0.186536  1 O  s          
+
+ Vector   39  Occ=0.000000D+00  E= 3.388675D+00
+              MO Center=  1.6D-10, -9.7D-12,  8.0D-02, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.206249  1 O  d -2              19     -0.706047  1 O  d -2       
+    31      0.333385  2 H  py                40     -0.333385  3 H  py         
+    28     -0.130631  2 H  py                37      0.130631  3 H  py         
+
+ Vector   40  Occ=0.000000D+00  E= 3.697857D+00
+              MO Center=  2.0D-11, -5.8D-11,  2.3D-03, r^2= 8.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      3.570564  1 O  s                  4      1.648341  1 O  s          
+    10     -1.451849  1 O  pz                25     -1.339146  2 H  s          
+    34     -1.339146  3 H  s                 24     -1.280331  2 H  s          
+    33     -1.280331  3 H  s                 18      1.215938  1 O  d  2       
+    27      0.706795  2 H  px                36     -0.706795  3 H  px         
+
+ Vector   41  Occ=0.000000D+00  E= 3.963339D+00
+              MO Center= -5.3D-10, -3.1D-10,  4.0D-02, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25     -2.506325  2 H  s                 34      2.506325  3 H  s          
+     8      2.457455  1 O  px                24     -1.528997  2 H  s          
+    33      1.528997  3 H  s                 17      1.330184  1 O  d  1       
+    30      0.696804  2 H  px                39      0.696804  3 H  px         
+    27      0.676215  2 H  px                36      0.676215  3 H  px         
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.09760123
+
+ moments of inertia (a.u.)
+ ------------------
+           2.197735387303           0.000000000000           0.000000000000
+           0.000000000000           6.322357589609           0.000000000000
+           0.000000000000           0.000000000000           4.124622202307
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -5.000000     -5.000000     10.000000
+
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -0.744447     -0.372223     -0.372223      0.000000
+
+     2   2 0 0     -3.379071     -3.735834     -3.735834      4.092598
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -5.815550     -2.907775     -2.907775      0.000000
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -4.841260     -3.402820     -3.402820      1.964381
+
+ *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS ***
+ Entering AOResponse driver routine
+
+
+--------------------------------------------------------------------------------
+
+          ****************
+          *** RESPONSE ***
+          ****************
+
+ Response module for NWChem and dynamic CPKS solver
+ developed by J. Autschbach and coworkers, SUNY Buffalo
+ The methodology used in this program is described in 
+ ChemPhysChem 12 (2011), 3224-3235 (main reference)
+ J. Chem. Phys. 123 (2005), 114103
+ J. Chem. Phys. 122 (2005), 224115
+ J. Chem. Phys. 122 (2005), 074105
+ Comp. Lett. 3 (2007), 131-150 (contact JA for a copy)
+ Please cite this work in publications based on results
+ obtained with this code. Thank you!
+
+ For extension of response module to open shell
+ calculations please acknowledge:
+ F. Aquino, Northwestern University, Schatz Rsrch Group
+ The update to the methodology is described in
+ J. Phys. Chem. A 118 (2014) 517-525
+
+
+
+          -----------------------------------------------
+          Solving response equations for perturbing field
+          -----------------------------------------------
+
+ number of frequencies:     1
+ frequency in a.u.:  0.0000000E+00
+ Perturbing field: electric
+ Using El. Dipole Length Gauge
+
+ Setting up CPKS with frequency omega =      0.00000000 a.u.
+
+ STATIC response
+
+  int_init: cando_txs set to always be  F
+                                NWChem CPHF Module
+                                ------------------
+
+
+  int_init: cando_txs set to always be  F
+  scftype          =     RHF 
+  nclosed          =        5
+  nopen            =        0
+  variables        =      180
+  # of vectors     =        3
+  tolerance        = 0.10D-03
+  level shift      = 0.00D+00
+  max iterations   =       50
+  max subspace     =       30
+
+ SCF residual:    7.0603673197873128E-006
+
+
+Iterative solution of linear equations
+  No. of variables      180
+  No. of equations        3
+  Maximum subspace       30
+        Iterations       50
+       Convergence  1.0D-04
+        Start time      3.4
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      3    1.37D+00       4.5
+     2      6    1.32D+00       5.6
+     3      9    1.58D-01       6.8
+     4     12    1.99D-02       7.8
+     5     15    1.40D-03       8.7
+     6     18    1.37D-04       9.4
+     7     21    1.36D-05      10.4
+  int_init: cando_txs set to always be  F
+
+ Electric Dipole Response Matrix (nonzero elements):
+
+              1        2        3      
+    1    9.8990   0.0000   0.0000
+    2    0.0000   8.7271   0.0000
+    3    0.0000   0.0000   9.1315
+
+ ------------------------------------------
+ average:         9.25250 + I       0.00000
+
+
+ DFT Linear Response polarizability / au 
+ Frequency  =       0.0000000 / au
+ Wavelength = -999999.0000000 / nm
+              X              Y              Z
+ -----------------------------------------------
+ X       9.8989517      0.0000000      0.0000000
+ Y       0.0000000      8.7270686      0.0000000
+ Z       0.0000000      0.0000000      9.1314737
+ -----------------------------------------------
+ Eigenvalues =       9.8989517      8.7270686      9.1314737
+ Isotropic   =       9.2524980
+ Anisotropic =       1.0309888
+ -----------------------------------------------
+
+ Magnetic Dipole Response Matrix (nonzero elements):
+ Optical rotation tensor Beta
+
+ *** static G'=0. Use GPRIME input with finite omega
+ *** or better ORBETA without GPRIME for small or zero freq.
+
+
+ zero matrix
+
+
+ ------------------------------------------
+ average:         0.00000 + I       0.00000
+
+ Exiting AOResponse driver routine
+
+          -------------
+          Dipole Moment
+          -------------
+  int_init: cando_txs set to always be  F
+
+ Center of mass (in au) is the expansion point
+         X =       0.0000000 Y =       0.0000000 Z =       0.0976012
+
+   Dipole moment        0.7444468558 A.U.
+             DMX        0.0000000001 DMXEFC        0.0000000000
+             DMY        0.0000000000 DMYEFC        0.0000000000
+             DMZ       -0.7444468558 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 A.U.
+   Total dipole         0.7444468558 A.U.
+
+   Dipole moment        1.8922094686 Debye(s)
+             DMX        0.0000000003 DMXEFC        0.0000000000
+             DMY        0.0000000001 DMYEFC        0.0000000000
+             DMZ       -1.8922094686 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 DEBYE(S)
+   Total dipole         1.8922094686 DEBYE(S)
+
+ 1 a.u. = 2.541766 Debyes 
+
+ Task  times  cpu:        6.5s     wall:        8.5s
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls:  631      619     2.02e+05 9373     2.33e+05  179        0     1057     
+number of processes/call -2.91e+11 5.05e+13 -6.84e+12 0.00e+00 0.00e+00
+bytes total:             7.18e+07 7.71e+06 7.50e+07 3.28e+02 0.00e+00 8.46e+03
+bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 524472 bytes
+MA_summarize_allocated_blocks: starting scan ...
+heap block 'gridpts', handle 70, address 0x55818c80ac28:
+	type of elements:		double precision
+	number of elements:		6291456
+	address of client space:	0x55818c80ac80
+	index for client space:		6455563
+	total number of bytes:		50331744
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         1	         0
+	maximum number of blocks	        23	        62
+	current total bytes		  50331744	         0
+	maximum total bytes		  52598096	  22511576
+	maximum total K-bytes		     52599	     22512
+	maximum total M-bytes		        53	        23
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        8.0s     wall:       10.4s
diff --git a/QA/tests/libxc_he2+/libxc_he2+.nw b/QA/tests/libxc_he2+/libxc_he2+.nw
new file mode 100644
index 00000000000..0f8af08ffb5
--- /dev/null
+++ b/QA/tests/libxc_he2+/libxc_he2+.nw
@@ -0,0 +1,91 @@
+echo
+
+title "he2+ hcth functional"
+
+start he2+_libxc
+
+geometry units angstrom print
+he 0.   0.58 0.
+symmetry c2v
+end
+
+basis "ao basis"
+he library "DZVP (DFT Orbital)"
+he p
+ 0.183 1.
+end
+
+basis "cd basis"
+he library DGauss_A2_DFT_Coulomb_Fitting
+end
+
+charge +1.0
+
+dft
+mult 2
+grid medium
+convergence energy 1d-10
+xc gga_xc_hcth_93 1.0
+end
+
+task dft gradient
+
+title "he2+ hcth147@tz2p functional"
+
+dft
+xc GGA_XC_HCTH_147
+end
+
+task dft gradient 
+
+title "he2+ Becke 1997 functional"
+dft
+xc HYB_GGA_XC_B97_1
+end
+
+task dft gradient
+
+title "XC perdew91 "
+dft
+xc gga_x_pw91 gga_c_pw91
+end
+
+task dft gradient
+
+
+title "XC pbe96 "
+dft
+XC gga_x_pbe gga_c_pbe
+end
+
+task dft gradient
+
+title "XC b3lyp "
+dft
+XC hyb_gga_xc_b3lyp
+end
+
+task dft gradient
+
+title "XC ft97 "
+dft
+xc gga_c_ft97 1.0  gga_x_ft97_b
+end
+
+task dft gradient
+
+
+title "XC TPSS03 "
+dft
+#XC xtpss03 ctpss03
+xc mgga_x_tpss mgga_c_tpss
+end
+
+task dft gradient
+
+title "XC PKZB "
+dft
+xc mgga_x_pkzb mgga_c_pkzb
+end
+
+task dft gradient
diff --git a/QA/tests/libxc_he2+/libxc_he2+.out b/QA/tests/libxc_he2+/libxc_he2+.out
new file mode 100644
index 00000000000..a055be7a626
--- /dev/null
+++ b/QA/tests/libxc_he2+/libxc_he2+.out
@@ -0,0 +1,5174 @@
+ argument  1 = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_he2+/libxc_he2+.nw
+ 
+
+
+============================== echo of input deck ==============================
+echo
+
+title "he2+ hcth functional"
+
+start he2+_libxc
+
+geometry units angstrom print
+he 0.   0.58 0.
+symmetry c2v
+end
+
+basis "ao basis"
+he library "DZVP (DFT Orbital)"
+he p
+ 0.183 1.
+end
+
+basis "cd basis"
+he library DGauss_A2_DFT_Coulomb_Fitting
+end
+
+charge +1.0
+
+dft
+mult 2
+#grid lebedev 100 8
+grid medium
+convergence energy 1d-10
+#XC hcth
+#xc gga_x_hcth_a 1.0  gga_c_hcth_a 1.0
+xc gga_xc_hcth_93 1.0
+end
+
+task dft gradient
+#eof
+title "he2+ hcth147@tz2p functional"
+#
+set dft:use_hcth147 t
+dft
+#XC hcth147
+xc GGA_XC_HCTH_147
+end
+
+task dft gradient
+
+title "he2+ Becke 1997 functional"
+dft
+xc HYB_GGA_XC_B97_1
+end
+
+task dft gradient
+
+title "XC perdew91 "
+dft
+xc gga_x_pw91 gga_c_pw91
+end
+
+task dft gradient
+
+
+title "XC pbe96 "
+dft
+XC gga_x_pbe gga_c_pbe
+end
+
+task dft gradient
+
+title "XC b3lyp "
+dft
+XC hyb_gga_xc_b3lyp
+end
+
+task dft gradient
+
+title "XC ft97 "
+dft
+#XC ft97
+#xc gga_x_ft97_a gga_c_ft97
+xc gga_c_ft97 1.0  gga_x_ft97_b
+end
+
+task dft gradient
+
+
+title "XC TPSS03 "
+dft
+#XC xtpss03 ctpss03
+xc mgga_x_tpss mgga_c_tpss
+end
+
+task dft gradient
+
+title "XC PKZB "
+dft
+#XC xpkzb99 cpkzb99
+xc mgga_x_pkzb mgga_c_pkzb
+end
+
+task dft gradient
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem-cache1/bin/MACX64/nwchem
+    date            = Wed Jun 30 22:26:43 2021
+
+    compiled        = Wed_Jun_30_21:52:59_2021
+    source          = /Users/edo/nwchem/nwchem-cache1
+    nwchem branch   = 7.0.0
+    nwchem revision = 81fb0583ab
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_he2+/libxc_he2+.nw
+    prefix          = he2+_libxc.
+    data base       = ./he2+_libxc.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                               he2+ hcth functional
+                               --------------------
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ 
+ 
+                             Geometry "geometry" -> ""
+                             -------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.58000000     0.00000000
+    2 he                   2.0000     0.00000000    -0.58000000     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      he                 4.002600
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.8247491345
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+                      Basis "ao basis" -> "" (cartesian)
+                      -----
+  he (Helium)
+  -----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  2.21388030E+02  0.002749
+  1 S  3.32619660E+01  0.020866
+  1 S  7.56165490E+00  0.097059
+  1 S  2.08559900E+00  0.280729
+  1 S  6.14339200E-01  0.474222
+ 
+  2 S  1.82921200E-01  1.000000
+ 
+  3 P  1.83000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he               modified:DZVP (DFT Orbital)        3        5   2s1p
+
+
+                      Basis "cd basis" -> "" (cartesian)
+                      -----
+  he (Helium)
+  -----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  5.40000000E+01  1.000000
+ 
+  2 S  9.00000000E+00  1.000000
+ 
+  3 S  3.60000000E-01  1.000000
+ 
+  4 S  1.80000000E+00  1.000000
+ 
+  5 P  1.80000000E+00  1.000000
+ 
+  6 D  1.80000000E+00  1.000000
+ 
+
+
+ Summary of "cd basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he               DGauss A2 DFT Coulomb Fitting      6       13   4s1p1d
+
+
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                               he2+ hcth functional
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he               modified:DZVP (DFT Orbital)        3        5   2s1p
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1          4
+        a2          1
+        b1          1
+        b2          4
+ 
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+  tol_rho modified to match energy
+  convergence criterion.
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                    gga_xc_hcth_93  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:          -5.72112150
+
+ Renormalizing density from       4.00 to      3
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =      -4.625399
+ 1-e energy   =      -8.548265
+ 2-e energy   =       2.098116
+ HOMO         =      -1.163870
+ LUMO         =      -0.036107
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+   Time after variat. SCF:      0.1
+ 
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:            2600.
+            This is reduced with Schwarz screening to:            1950.
+            Incore requires a per proc buffer size of:            1951.
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26053916
+                      proc 0 Suggested buffer size is:            1951
+                         Max Suggested buffer size is:            1951
+                              no. integral batches is:            1000
+
+           0.002 MW buffer allocated for incore 3-center 
+          2e- integral storage on stack. 
+   Time prior to 1st pass:      0.1
+
+ Grid_pts file          = ./he2+_libxc.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      9        Max. recs in file   =    986025
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.99            12994948
+          Stack Space remaining (MW):       13.10            13103988
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0324813457 -6.86D+00  3.49D-02  2.52D-02     0.1
+                                                     3.35D-03  1.13D-03
+ d= 0,ls=0.0,diis     2     -5.0401914614 -7.71D-03  2.39D-03  2.80D-04     0.1
+                                                     1.64D-03  3.46D-04
+ d= 0,ls=0.0,diis     3     -5.0403835342 -1.92D-04  2.99D-04  1.63D-06     0.1
+                                                     2.79D-05  4.27D-08
+ d= 0,ls=0.0,diis     4     -5.0403840787 -5.44D-07  9.74D-07  2.13D-11     0.1
+                                                     1.87D-07  6.25D-12
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     5     -5.0403840787 -8.02D-12  1.42D-08  1.11D-15     0.1
+                                                     3.95D-09  1.79D-15
+
+
+         Total DFT energy =       -5.040384078702
+      One electron energy =       -8.751365823107
+           Coulomb energy =        3.570163388819
+    Exchange-Corr. energy =       -1.683930778896
+ Nuclear repulsion energy =        1.824749134482
+
+ Numeric. integr. density =        2.999999845580
+
+     Total iterative time =      0.1s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                1.0          1.0
+                     a2                0.0          0.0
+                     b1                0.0          0.0
+                     b2                1.0          0.0
+ 
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.373582D+00  Symmetry=a1
+              MO Center=  1.3D-34, -5.6D-17, -6.8D-17, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.601389  1 He s                  6      0.601389  2 He s          
+     2      0.064647  1 He s                  7      0.064647  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.118796D+00  Symmetry=b2
+              MO Center= -5.2D-32,  3.1D-17,  1.4D-16, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.696184  1 He s                  6     -0.696184  2 He s          
+     2      0.147031  1 He s                  7     -0.147031  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.637941D-01  Symmetry=a1
+              MO Center=  8.2D-47, -6.5D-18,  1.1D-14, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.637941D-01  Symmetry=b1
+              MO Center=  6.1D-32,  7.0D-18,  3.1D-48, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    5  Occ=0.000000D+00  E=-4.905710D-02  Symmetry=a1
+              MO Center=  5.0D-33, -1.2D-14, -6.4D-15, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.682762  1 He py                 9     -0.682762  2 He py         
+     2      0.634970  1 He s                  7      0.634970  2 He s          
+     1     -0.274343  1 He s                  6     -0.274343  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E=-2.381547D-02  Symmetry=b2
+              MO Center= -1.6D-46,  1.2D-14,  1.3D-14, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.675959  1 He s                  7     -1.675959  2 He s          
+     4     -1.624851  1 He py                 9     -1.624851  2 He py         
+     1      0.327631  1 He s                  6     -0.327631  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 7.384179D-02  Symmetry=a2
+              MO Center=  1.1D-34, -4.8D-17, -1.7D-77, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 7.384179D-02  Symmetry=b2
+              MO Center=  4.9D-67,  4.3D-17, -1.3D-14, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.808214D-01  Symmetry=a1
+              MO Center= -1.4D-32,  1.7D-16, -4.5D-15, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.685191  1 He s                  6      0.685191  2 He s          
+     4      0.525577  1 He py                 9     -0.525577  2 He py         
+     2     -0.481482  1 He s                  7     -0.481482  2 He s          
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.145825D-01  Symmetry=b2
+              MO Center= -5.5D-48, -4.4D-16, -8.0D-17, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.281085  1 He s                  7     -6.281085  2 He s          
+     4     -3.076854  1 He py                 9     -3.076854  2 He py         
+     1     -0.700430  1 He s                  6      0.700430  2 He s          
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.265416D+00  Symmetry=a1
+              MO Center=  1.1D-30,  3.2D-16, -4.1D-17, r^2= 5.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.569135  1 He s                  6      0.569135  2 He s          
+     2      0.093837  1 He s                  7      0.093837  2 He s          
+     4     -0.028745  1 He py                 9      0.028745  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.868977D-01  Symmetry=b2
+              MO Center= -1.4D-31, -5.0D-16, -3.6D-18, r^2= 6.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.665089  1 He s                  6     -0.665089  2 He s          
+     2      0.267154  1 He s                  7     -0.267154  2 He s          
+     4     -0.030457  1 He py                 9     -0.030457  2 He py         
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.509694D-01  Symmetry=a1
+              MO Center=  1.7D-46, -6.5D-18,  3.0D-15, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.509694D-01  Symmetry=b1
+              MO Center= -9.4D-31, -3.6D-18, -5.0D-49, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    5  Occ=0.000000D+00  E=-6.098799D-03  Symmetry=a1
+              MO Center= -9.2D-33,  1.7D-15, -5.9D-15, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.697694  1 He py                 9     -0.697694  2 He py         
+     2      0.619943  1 He s                  7      0.619943  2 He s          
+     1     -0.263432  1 He s                  6     -0.263432  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 3.715444D-02  Symmetry=b2
+              MO Center= -2.5D-25, -1.4D-15,  6.9D-14, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     -1.559016  1 He py                 9     -1.559016  2 He py         
+     2      1.547936  1 He s                  7     -1.547936  2 He s          
+     1      0.365509  1 He s                  6     -0.365509  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 9.932498D-02  Symmetry=a2
+              MO Center=  2.5D-25, -4.8D-17,  4.2D-63, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 9.932498D-02  Symmetry=b2
+              MO Center= -3.3D-67,  4.3D-17, -7.9D-14, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 2.227354D-01  Symmetry=a1
+              MO Center= -5.3D-33, -1.3D-15,  2.9D-15, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.716316  1 He s                  6      0.716316  2 He s          
+     4      0.505109  1 He py                 9     -0.505109  2 He py         
+     2     -0.496040  1 He s                  7     -0.496040  2 He s          
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.701260D-01  Symmetry=b2
+              MO Center=  2.0D-38,  4.4D-16,  9.8D-15, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.309913  1 He s                  7     -6.309913  2 He s          
+     4     -3.110581  1 He py                 9     -3.110581  2 He py         
+     1     -0.711812  1 He s                  6      0.711812  2 He s          
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   0.999  0.999  1.000  1.000  0.999  0.999  1.000  1.000  0.999  0.999
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7518 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.616695067604           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           9.616695067604
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000      0.000000      0.000000
+ 
+     2   2 0 0     -0.946344     -0.593661     -0.352683      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0      0.415981     -3.068654     -1.320589      4.805224
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -0.946344     -0.593661     -0.352683      0.000000
+ 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                    gga_xc_hcth_93  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+                               he2+ hcth functional
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.017101   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.017101   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                           he2+ hcth147@tz2p functional
+                           ----------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                           he2+ hcth147@tz2p functional
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he               modified:DZVP (DFT Orbital)        3        5   2s1p
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1          4
+        a2          1
+        b1          1
+        b2          4
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                   gga_xc_hcth_147  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+
+ Loading old vectors from job with title :
+
+he2+ hcth functional
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 a1          4 b1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 a1          4 b1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+   Time after variat. SCF:      0.2
+ 
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:            2600.
+            This is reduced with Schwarz screening to:            1950.
+            Incore requires a per proc buffer size of:            1951.
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
+                      proc 0 Suggested buffer size is:            1951
+                         Max Suggested buffer size is:            1951
+                              no. integral batches is:            1000
+
+           0.002 MW buffer allocated for incore 3-center 
+          2e- integral storage on stack. 
+   Time prior to 1st pass:      0.2
+
+ Grid_pts file          = ./he2+_libxc.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      9        Max. recs in file   =    986025
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.99            12994948
+          Stack Space remaining (MW):       13.10            13103988
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0432852069 -6.87D+00  7.89D-04  1.73D-05     0.2
+                                                     4.19D-04  1.80D-05
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -5.0432955373 -1.03D-05  1.25D-04  5.71D-07     0.2
+                                                     3.92D-05  2.03D-07
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3     -5.0432957703 -2.33D-07  2.65D-06  2.90D-10     0.2
+                                                     2.94D-06  1.02D-09
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4     -5.0432957708 -4.13D-10  1.21D-07  3.77D-13     0.2
+                                                     3.81D-08  1.05D-13
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     5     -5.0432957708 -1.80D-13  5.71D-10  1.10D-18     0.2
+                                                     8.98D-11  1.11D-18
+
+
+         Total DFT energy =       -5.043295770761
+      One electron energy =       -8.749941509207
+           Coulomb energy =        3.566884706593
+    Exchange-Corr. energy =       -1.684988102629
+ Nuclear repulsion energy =        1.824749134482
+
+ Numeric. integr. density =        2.999999843009
+
+     Total iterative time =      0.1s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                1.0          1.0
+                     a2                0.0          0.0
+                     b1                0.0          0.0
+                     b2                1.0          0.0
+ 
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.378042D+00  Symmetry=a1
+              MO Center=  7.6D-34, -8.3D-16, -1.7D-17, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.600293  1 He s                  6      0.600293  2 He s          
+     2      0.065439  1 He s                  7      0.065439  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.122434D+00  Symmetry=b2
+              MO Center= -2.1D-21,  8.6D-16, -5.5D-17, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.695808  1 He s                  6     -0.695808  2 He s          
+     2      0.149706  1 He s                  7     -0.149706  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.679727D-01  Symmetry=b1
+              MO Center= -7.3D-32,  7.0D-18, -9.1D-48, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.679727D-01  Symmetry=a1
+              MO Center= -8.7D-53,  4.1D-18, -5.1D-15, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E=-5.008240D-02  Symmetry=a1
+              MO Center= -2.0D-33,  1.6D-15,  2.6D-15, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.681726  1 He py                 9     -0.681726  2 He py         
+     2      0.635914  1 He s                  7      0.635914  2 He s          
+     1     -0.275723  1 He s                  6     -0.275723  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E=-2.311833D-02  Symmetry=b2
+              MO Center=  1.6D-37, -1.3D-15, -6.0D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.638605  1 He s                  7     -1.638605  2 He s          
+     4     -1.606527  1 He py                 9     -1.606527  2 He py         
+     1      0.331897  1 He s                  6     -0.331897  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 7.463512D-02  Symmetry=a2
+              MO Center=  2.1D-21, -4.8D-17, -1.4D-57, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 7.463512D-02  Symmetry=b2
+              MO Center= -2.2D-66,  4.3D-17,  5.9D-15, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.706964D-01  Symmetry=a1
+              MO Center=  2.9D-33,  4.9D-17,  2.4D-15, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.685598  1 He s                  6      0.685598  2 He s          
+     4      0.526891  1 He py                 9     -0.526891  2 He py         
+     2     -0.480127  1 He s                  7     -0.480127  2 He s          
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.125859D-01  Symmetry=b2
+              MO Center= -1.9D-38,  8.9D-16,  1.6D-16, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.290870  1 He s                  7     -6.290870  2 He s          
+     4     -3.086461  1 He py                 9     -3.086461  2 He py         
+     1     -0.698794  1 He s                  6      0.698794  2 He s          
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.270194D+00  Symmetry=a1
+              MO Center=  0.0D+00, -4.4D-20,  7.7D-17, r^2= 5.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.567699  1 He s                  6      0.567699  2 He s          
+     2      0.095262  1 He s                  7      0.095262  2 He s          
+     4     -0.028885  1 He py                 9      0.028885  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.913400D-01  Symmetry=b2
+              MO Center=  7.3D-26, -3.9D-17,  4.7D-17, r^2= 6.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.663450  1 He s                  6     -0.663450  2 He s          
+     2      0.280830  1 He s                  7     -0.280830  2 He s          
+     4     -0.037059  1 He py                 9     -0.037059  2 He py         
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.535246D-01  Symmetry=b1
+              MO Center=  2.7D-16, -3.8D-18, -2.8D-25, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.535246D-01  Symmetry=a1
+              MO Center=  5.1D-24, -6.5D-18,  4.9D-15, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E= 5.841479D-03  Symmetry=a1
+              MO Center= -4.5D-17, -8.3D-17, -2.5D-15, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.688775  1 He py                 9     -0.688775  2 He py         
+     2      0.628434  1 He s                  7      0.628434  2 He s          
+     1     -0.276506  1 He s                  6     -0.276506  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 5.474174D-02  Symmetry=b2
+              MO Center= -4.3D-19,  4.1D-16,  1.6D-14, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     -1.477861  1 He py                 9     -1.477861  2 He py         
+     2      1.383902  1 He s                  7     -1.383902  2 He s          
+     1      0.383994  1 He s                  6     -0.383994  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 1.055645D-01  Symmetry=a2
+              MO Center=  4.3D-19, -4.8D-17, -2.1D-39, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.055645D-01  Symmetry=b2
+              MO Center=  8.8D-47,  4.3D-17, -1.4D-14, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 2.157916D-01  Symmetry=a1
+              MO Center= -2.2D-16, -5.6D-17, -2.4D-15, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.712517  1 He s                  6      0.712517  2 He s          
+     4      0.517196  1 He py                 9     -0.517196  2 He py         
+     2     -0.484960  1 He s                  7     -0.484960  2 He s          
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.750542D-01  Symmetry=b2
+              MO Center= -6.2D-33,  2.7D-15, -1.6D-15, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.347317  1 He s                  7     -6.347317  2 He s          
+     4     -3.149877  1 He py                 9     -3.149877  2 He py         
+     1     -0.703562  1 He s                  6      0.703562  2 He s          
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   0.999  0.999  1.000  1.000  1.000  0.999  1.000  1.000  0.999  0.999
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7519 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.616695067604           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           9.616695067604
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -0.949842     -0.595292     -0.354550      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0      0.416381     -3.067795     -1.321048      4.805224
+     2   0 1 1     -0.000000     -0.000000      0.000000      0.000000
+     2   0 0 2     -0.949842     -0.595292     -0.354550      0.000000
+ 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                   gga_xc_hcth_147  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+                           he2+ hcth147@tz2p functional
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.016242  -0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.016242  -0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                            he2+ Becke 1997 functional
+                            --------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                            he2+ Becke 1997 functional
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he               modified:DZVP (DFT Orbital)        3        5   2s1p
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1          4
+        a2          1
+        b1          1
+        b2          4
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.210          
+                                  hyb_gga_xc_b97_1  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+
+ Loading old vectors from job with title :
+
+he2+ hcth147@tz2p functional
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+   Time after variat. SCF:      0.3
+ 
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:            2600.
+            This is reduced with Schwarz screening to:            1950.
+            Incore requires a per proc buffer size of:            1951.
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
+                      proc 0 Suggested buffer size is:            1951
+                         Max Suggested buffer size is:            1951
+                              no. integral batches is:            1000
+
+           0.002 MW buffer allocated for incore 3-center 
+          2e- integral storage on stack. 
+   Time prior to 1st pass:      0.3
+
+ #quartets = 1.560D+02 #integrals = 4.020D+02 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./he2+_libxc.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 184894
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ Grid_pts file          = ./he2+_libxc.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      9        Max. recs in file   =    986025
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.80            12798324
+          Stack Space remaining (MW):       13.10            13103988
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0144006394 -6.84D+00  1.61D-03  4.69D-05     0.3
+                                                     1.74D-03  4.10D-04
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -5.0145616998 -1.61D-04  3.56D-04  3.82D-06     0.3
+                                                     1.58D-04  2.81D-06
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3     -5.0145641216 -2.42D-06  5.32D-06  2.00D-10     0.3
+                                                     1.55D-05  2.63D-08
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4     -5.0145641307 -9.15D-09  2.02D-06  3.55D-11     0.3
+                                                     4.83D-07  2.98D-11
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     5     -5.0145641308 -2.37D-11  7.61D-08  1.80D-14     0.3
+                                                     1.33D-08  2.12D-14
+
+
+         Total DFT energy =       -5.014564130761
+      One electron energy =       -8.747860672085
+           Coulomb energy =        3.563716225754
+    Exchange-Corr. energy =       -1.655168818912
+ Nuclear repulsion energy =        1.824749134482
+
+ Numeric. integr. density =        2.999999838760
+
+     Total iterative time =      0.1s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                1.0          1.0
+                     a2                0.0          0.0
+                     b1                0.0          0.0
+                     b2                1.0          0.0
+ 
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.466839D+00  Symmetry=a1
+              MO Center= -6.6D-32, -1.7D-16, -9.3D-18, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.602241  1 He s                  6      0.602241  2 He s          
+     2      0.063758  1 He s                  7      0.063758  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.203025D+00  Symmetry=b2
+              MO Center= -6.4D-22,  2.4D-16, -2.8D-17, r^2= 6.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.697150  1 He s                  6     -0.697150  2 He s          
+     2      0.153662  1 He s                  7     -0.153662  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.324374D-01  Symmetry=b1
+              MO Center=  5.3D-32,  7.0D-18, -1.1D-49, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.324374D-01  Symmetry=a1
+              MO Center= -7.6D-54,  4.1D-18, -3.1D-15, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E=-1.320903D-02  Symmetry=a1
+              MO Center=  6.1D-34, -4.5D-17,  1.5D-15, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.690152  1 He py                 9     -0.690152  2 He py         
+     2      0.628103  1 He s                  7      0.628103  2 He s          
+     1     -0.264190  1 He s                  6     -0.264190  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 1.366019D-02  Symmetry=b2
+              MO Center= -1.3D-16, -4.7D-16, -2.1D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.680610  1 He s                  7     -1.680610  2 He s          
+     4     -1.627370  1 He py                 9     -1.627370  2 He py         
+     1      0.324742  1 He s                  6     -0.324742  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 1.102320D-01  Symmetry=a2
+              MO Center=  1.3D-16, -4.8D-17, -3.5D-47, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.102320D-01  Symmetry=b2
+              MO Center=  7.5D-62, -6.0D-18,  9.2D-16, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 2.141894D-01  Symmetry=a1
+              MO Center=  2.0D-33, -1.3D-15,  1.6D-15, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.688424  1 He s                  6      0.688424  2 He s          
+     4      0.515837  1 He py                 9     -0.515837  2 He py         
+     2     -0.490523  1 He s                  7     -0.490523  2 He s          
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.566061D-01  Symmetry=b2
+              MO Center= -3.1D-33, -4.4D-16,  1.2D-15, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.279683  1 He s                  7     -6.279683  2 He s          
+     4     -3.075520  1 He py                 9     -3.075520  2 He py         
+     1     -0.700815  1 He s                  6      0.700815  2 He s          
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.309592D+00  Symmetry=a1
+              MO Center=  2.1D-33, -9.9D-17,  5.5D-17, r^2= 5.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.560414  1 He s                  6      0.560414  2 He s          
+     2      0.100471  1 He s                  7      0.100471  2 He s          
+     4     -0.033599  1 He py                 9      0.033599  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.332262D-01  Symmetry=b2
+              MO Center= -3.0D-24,  5.4D-16,  5.2D-17, r^2= 7.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.651821  1 He s                  6     -0.651821  2 He s          
+     2      0.321785  1 He s                  7     -0.321785  2 He s          
+     4     -0.047092  1 He py                 9     -0.047092  2 He py         
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.209516D-01  Symmetry=b1
+              MO Center= -2.3D-33,  7.0D-18,  4.0D-54, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.209516D-01  Symmetry=a1
+              MO Center= -2.9D-58,  4.1D-18,  2.2D-15, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E= 3.725137D-02  Symmetry=a1
+              MO Center= -4.0D-36, -5.6D-16, -1.3D-15, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.708442  1 He py                 9     -0.708442  2 He py         
+     2      0.609007  1 He s                  7      0.609007  2 He s          
+     1     -0.248621  1 He s                  6     -0.248621  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 8.416847D-02  Symmetry=b2
+              MO Center=  1.3D-20,  3.0D-16,  7.0D-15, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.641860  1 He s                  7     -1.641860  2 He s          
+     4     -1.603875  1 He py                 9     -1.603875  2 He py         
+     1      0.363702  1 He s                  6     -0.363702  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 1.368075D-01  Symmetry=a2
+              MO Center= -1.3D-20,  3.5D-17,  1.2D-54, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.368075D-01  Symmetry=b2
+              MO Center= -3.6D-65, -6.0D-18, -6.1D-15, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 2.694082D-01  Symmetry=a1
+              MO Center= -8.9D-36,  5.6D-17, -1.0D-15, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.728384  1 He s                  6      0.728384  2 He s          
+     2     -0.508140  1 He s                  7     -0.508140  2 He s          
+     4      0.489611  1 He py                 9     -0.489611  2 He py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 7.144675D-01  Symmetry=b2
+              MO Center=  7.9D-35,  4.4D-16, -1.0D-15, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.283569  1 He s                  7     -6.283569  2 He s          
+     4     -3.087481  1 He py                 9     -3.087481  2 He py         
+     1     -0.724891  1 He s                  6      0.724891  2 He s          
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   0.998  0.998  1.000  1.000  0.999  0.999  1.000  1.000  0.998  0.999
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7531 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.616695067604           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           9.616695067604
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -0.955430     -0.591338     -0.364092      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0      0.430375     -3.060785     -1.314065      4.805224
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -0.955430     -0.591338     -0.364092      0.000000
+ 
+
+ Parallel integral file used       1 records with       0 large values
+
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.210          
+                                  hyb_gga_xc_b97_1  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+                            he2+ Becke 1997 functional
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.007365   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.007365   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                                    XC perdew91
+                                    -----------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                                    XC perdew91
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he               modified:DZVP (DFT Orbital)        3        5   2s1p
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1          4
+        a2          1
+        b1          1
+        b2          4
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                        gga_x_pw91  1.000
+                                        gga_c_pw91  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+
+ Loading old vectors from job with title :
+
+he2+ Becke 1997 functional
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+   Time after variat. SCF:      0.4
+ 
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:            2600.
+            This is reduced with Schwarz screening to:            1950.
+            Incore requires a per proc buffer size of:            1951.
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
+                      proc 0 Suggested buffer size is:            1951
+                         Max Suggested buffer size is:            1951
+                              no. integral batches is:            1000
+
+           0.002 MW buffer allocated for incore 3-center 
+          2e- integral storage on stack. 
+   Time prior to 1st pass:      0.4
+
+ Grid_pts file          = ./he2+_libxc.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      9        Max. recs in file   =    986025
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.99            12994948
+          Stack Space remaining (MW):       13.10            13103988
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0129203254 -6.84D+00  2.26D-03  4.22D-04     0.4
+                                                     1.67D-03  3.04D-04
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -5.0132008626 -2.81D-04  5.04D-05  1.97D-07     0.4
+                                                     2.64D-04  6.26D-06
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3     -5.0132031702 -2.31D-06  5.85D-05  8.36D-08     0.4
+                                                     1.25D-05  2.47D-08
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4     -5.0132032022 -3.20D-08  1.53D-06  6.79D-12     0.4
+                                                     1.48D-07  2.50D-12
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     5     -5.0132032022 -3.55D-12  9.14D-09  1.07D-15     0.4
+                                                     2.35D-09  7.49D-16
+
+
+         Total DFT energy =       -5.013203202244
+      One electron energy =       -8.746550283164
+           Coulomb energy =        3.558469827563
+    Exchange-Corr. energy =       -1.649871881125
+ Nuclear repulsion energy =        1.824749134482
+
+ Numeric. integr. density =        2.999999837381
+
+     Total iterative time =      0.1s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                1.0          1.0
+                     a2                0.0          0.0
+                     b1                0.0          0.0
+                     b2                1.0          0.0
+ 
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.374924D+00  Symmetry=a1
+              MO Center= -3.7D-32,  6.3D-16,  7.5D-20, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.596760  1 He s                  6      0.596760  2 He s          
+     2      0.069140  1 He s                  7      0.069140  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.117517D+00  Symmetry=b2
+              MO Center= -1.8D-24, -6.5D-16, -8.9D-18, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.692433  1 He s                  6     -0.692433  2 He s          
+     2      0.158597  1 He s                  7     -0.158597  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.795919D-01  Symmetry=b1
+              MO Center=  4.2D-32,  7.0D-18, -8.6D-49, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.795919D-01  Symmetry=a1
+              MO Center= -2.7D-58,  4.1D-18,  7.2D-17, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E=-5.762079D-02  Symmetry=a1
+              MO Center=  2.2D-34,  1.0D-14, -4.8D-17, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.677450  1 He py                 9     -0.677450  2 He py         
+     2      0.639628  1 He s                  7      0.639628  2 He s          
+     1     -0.283007  1 He s                  6     -0.283007  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E=-2.582374D-02  Symmetry=b2
+              MO Center= -1.1D-20, -9.5D-15,  1.6D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     -1.558869  1 He py                 9     -1.558869  2 He py         
+     2      1.542385  1 He s                  7     -1.542385  2 He s          
+     1      0.345842  1 He s                  6     -0.345842  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 6.686536D-02  Symmetry=a2
+              MO Center=  1.1D-20, -4.8D-17,  1.7D-55, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 6.686536D-02  Symmetry=b2
+              MO Center=  6.0D-66, -6.0D-18, -2.0D-15, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.598165D-01  Symmetry=a1
+              MO Center=  3.1D-33,  7.1D-16, -2.4D-17, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.685713  1 He s                  6      0.685713  2 He s          
+     4      0.532370  1 He py                 9     -0.532370  2 He py         
+     2     -0.474643  1 He s                  7     -0.474643  2 He s          
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.066442D-01  Symmetry=b2
+              MO Center=  4.1D-34, -4.4D-16,  3.9D-16, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.314933  1 He s                  7     -6.314933  2 He s          
+     4     -3.110803  1 He py                 9     -3.110803  2 He py         
+     1     -0.695375  1 He s                  6      0.695375  2 He s          
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.260430D+00  Symmetry=a1
+              MO Center=  2.5D-32, -4.3D-16,  1.6D-18, r^2= 5.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.567850  1 He s                  6      0.567850  2 He s          
+     2      0.094164  1 He s                  7      0.094164  2 He s          
+     4     -0.030782  1 He py                 9      0.030782  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.804302D-01  Symmetry=b2
+              MO Center=  6.7D-22,  9.1D-17, -1.1D-17, r^2= 6.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.665995  1 He s                  6     -0.665995  2 He s          
+     2      0.262149  1 He s                  7     -0.262149  2 He s          
+     4     -0.028493  1 He py                 9     -0.028493  2 He py         
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.589063D-01  Symmetry=b1
+              MO Center= -2.2D-32, -3.6D-18, -4.1D-51, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.589063D-01  Symmetry=a1
+              MO Center=  6.0D-55, -6.5D-18, -8.1D-17, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E=-7.332736D-03  Symmetry=a1
+              MO Center= -5.0D-33, -1.6D-15,  1.5D-16, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.698109  1 He py                 9     -0.698109  2 He py         
+     2      0.619618  1 He s                  7      0.619618  2 He s          
+     1     -0.262058  1 He s                  6     -0.262058  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 3.299800D-02  Symmetry=b2
+              MO Center=  2.2D-37,  2.0D-15,  2.6D-15, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.596680  1 He s                  7     -1.596680  2 He s          
+     4     -1.583084  1 He py                 9     -1.583084  2 He py         
+     1      0.359560  1 He s                  6     -0.359560  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 9.932520D-02  Symmetry=a2
+              MO Center= -6.7D-22, -4.8D-17, -2.3D-59, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 9.932520D-02  Symmetry=b2
+              MO Center= -1.0D-67,  4.3D-17, -3.5D-15, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 2.099555D-01  Symmetry=a1
+              MO Center=  8.9D-33,  1.5D-15, -6.8D-17, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.717837  1 He s                  6      0.717837  2 He s          
+     4      0.504415  1 He py                 9     -0.504415  2 He py         
+     2     -0.496384  1 He s                  7     -0.496384  2 He s          
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.606052D-01  Symmetry=b2
+              MO Center= -1.4D-38, -4.4D-16,  9.1D-16, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.297966  1 He s                  7     -6.297966  2 He s          
+     4     -3.098420  1 He py                 9     -3.098420  2 He py         
+     1     -0.713992  1 He s                  6      0.713992  2 He s          
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   0.999  0.999  1.000  1.000  0.999  1.000  1.000  1.000  0.999  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7515 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.616695067604           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           9.616695067604
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000      0.000000      0.000000
+     1   0 0 1      0.000000      0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -0.957534     -0.603207     -0.354327      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0      0.409083     -3.079535     -1.316606      4.805224
+     2   0 1 1     -0.000000     -0.000000      0.000000      0.000000
+     2   0 0 2     -0.957534     -0.603207     -0.354327      0.000000
+ 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                        gga_x_pw91  1.000
+                                        gga_c_pw91  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+                                    XC perdew91
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.014017   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.014017   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                                     XC pbe96
+                                     --------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                                     XC pbe96
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he               modified:DZVP (DFT Orbital)        3        5   2s1p
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1          4
+        a2          1
+        b1          1
+        b2          4
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                         gga_x_pbe  1.000
+                                         gga_c_pbe  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+
+ Loading old vectors from job with title :
+
+XC perdew91
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+   Time after variat. SCF:      0.5
+ 
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:            2600.
+            This is reduced with Schwarz screening to:            1950.
+            Incore requires a per proc buffer size of:            1951.
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
+                      proc 0 Suggested buffer size is:            1951
+                         Max Suggested buffer size is:            1951
+                              no. integral batches is:            1000
+
+           0.002 MW buffer allocated for incore 3-center 
+          2e- integral storage on stack. 
+   Time prior to 1st pass:      0.5
+
+ Grid_pts file          = ./he2+_libxc.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      9        Max. recs in file   =    986025
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.99            12994948
+          Stack Space remaining (MW):       13.10            13103988
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0026651374 -6.83D+00  1.11D-03  4.69D-06     0.5
+                                                     1.14D-04  1.54D-06
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -5.0026668665 -1.73D-06  3.91D-05  6.76D-08     0.5
+                                                     1.87D-05  4.29D-08
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3     -5.0026669000 -3.35D-08  5.01D-06  3.67D-10     0.5
+                                                     1.02D-06  1.51D-10
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     4     -5.0026669002 -1.50D-10  1.58D-08  3.68D-15     0.5
+                                                     1.13D-08  1.22D-14
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     5     -5.0026669002 -3.55D-15  9.42D-10  1.79D-17     0.5
+                                                     5.93D-10  3.09D-17
+
+
+         Total DFT energy =       -5.002666900150
+      One electron energy =       -8.746069053762
+           Coulomb energy =        3.557311841123
+    Exchange-Corr. energy =       -1.638658821993
+ Nuclear repulsion energy =        1.824749134482
+
+ Numeric. integr. density =        2.999999836194
+
+     Total iterative time =      0.1s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                1.0          1.0
+                     a2                0.0          0.0
+                     b1                0.0          0.0
+                     b2                1.0          0.0
+ 
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.370059D+00  Symmetry=a1
+              MO Center=  2.6D-32, -9.8D-17,  4.7D-18, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.596442  1 He s                  6      0.596442  2 He s          
+     2      0.069451  1 He s                  7      0.069451  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.112424D+00  Symmetry=b2
+              MO Center=  4.1D-53,  1.4D-16, -3.5D-17, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.691953  1 He s                  6     -0.691953  2 He s          
+     2      0.163340  1 He s                  7     -0.163340  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.663798D-01  Symmetry=b1
+              MO Center= -2.6D-32, -3.6D-18,  1.4D-80, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.663798D-01  Symmetry=a1
+              MO Center= -5.6D-66, -6.5D-18, -8.0D-16, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E=-4.527920D-02  Symmetry=a1
+              MO Center= -4.8D-35,  8.2D-15,  6.7D-16, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.678897  1 He py                 9     -0.678897  2 He py         
+     2      0.638323  1 He s                  7      0.638323  2 He s          
+     1     -0.281264  1 He s                  6     -0.281264  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E=-1.315758D-02  Symmetry=b2
+              MO Center= -8.1D-42, -8.1D-15,  1.2D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     -1.559346  1 He py                 9     -1.559346  2 He py         
+     2      1.543339  1 He s                  7     -1.543339  2 He s          
+     1      0.345678  1 He s                  6     -0.345678  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 7.869106D-02  Symmetry=a2
+              MO Center=  9.4D-43, -4.8D-17,  5.9D-69, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 7.869106D-02  Symmetry=b2
+              MO Center= -7.9D-74,  4.3D-17, -2.0D-15, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.714699D-01  Symmetry=a1
+              MO Center=  5.0D-35, -1.4D-15,  1.2D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.686707  1 He s                  6      0.686707  2 He s          
+     4      0.530520  1 He py                 9     -0.530520  2 He py         
+     2     -0.476352  1 He s                  7     -0.476352  2 He s          
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.149760D-01  Symmetry=b2
+              MO Center=  2.4D-44, -4.4D-16,  8.7D-16, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.314579  1 He s                  7     -6.314579  2 He s          
+     4     -3.110564  1 He py                 9     -3.110564  2 He py         
+     1     -0.695934  1 He s                  6      0.695934  2 He s          
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.255941D+00  Symmetry=a1
+              MO Center= -1.2D-32,  5.0D-17,  4.4D-17, r^2= 5.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.567489  1 He s                  6      0.567489  2 He s          
+     2      0.094384  1 He s                  7      0.094384  2 He s          
+     4     -0.031094  1 He py                 9      0.031094  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.756136D-01  Symmetry=b2
+              MO Center=  4.8D-21, -1.9D-16,  1.2D-17, r^2= 6.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.665763  1 He s                  6     -0.665763  2 He s          
+     2      0.263186  1 He s                  7     -0.263186  2 He s          
+     4     -0.028835  1 He py                 9     -0.028835  2 He py         
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.496317D-01  Symmetry=b1
+              MO Center= -5.5D-33,  7.0D-18,  1.6D-50, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.496317D-01  Symmetry=a1
+              MO Center=  2.9D-51,  4.1D-18,  1.1D-15, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E=-4.508376D-03  Symmetry=a1
+              MO Center= -1.2D-34, -1.1D-15, -4.9D-16, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.704646  1 He py                 9     -0.704646  2 He py         
+     2      0.613078  1 He s                  7      0.613078  2 He s          
+     1     -0.252603  1 He s                  6     -0.252603  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 3.331270D-02  Symmetry=b2
+              MO Center= -8.7D-19,  1.5D-15, -1.6D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.676336  1 He s                  7     -1.676336  2 He s          
+     4     -1.622187  1 He py                 9     -1.622187  2 He py         
+     1      0.350630  1 He s                  6     -0.350630  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 1.055075D-01  Symmetry=a2
+              MO Center=  8.7D-19, -4.8D-17, -1.2D-51, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.055075D-01  Symmetry=b2
+              MO Center= -2.8D-64,  4.3D-17,  3.8D-15, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 2.174774D-01  Symmetry=a1
+              MO Center= -4.1D-34,  1.2D-15, -6.2D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.721503  1 He s                  6      0.721503  2 He s          
+     2     -0.504398  1 He s                  7     -0.504398  2 He s          
+     4      0.495222  1 He py                 9     -0.495222  2 He py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.645457D-01  Symmetry=b2
+              MO Center= -6.7D-36, -3.1D-15, -2.2D-15, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.277190  1 He s                  7     -6.277190  2 He s          
+     4     -3.078124  1 He py                 9     -3.078124  2 He py         
+     1     -0.718633  1 He s                  6      0.718633  2 He s          
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   0.999  0.999  1.000  1.000  0.999  0.999  1.000  1.000  0.998  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7515 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.616695067604           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           9.616695067604
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000     -0.000000      0.000000
+     1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -0.958810     -0.604016     -0.354794      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0      0.409912     -3.079227     -1.316085      4.805224
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -0.958810     -0.604016     -0.354794      0.000000
+ 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                         gga_x_pbe  1.000
+                                         gga_c_pbe  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+                                     XC pbe96
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.014739   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.014739   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                                     XC b3lyp
+                                     --------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                                     XC b3lyp
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he               modified:DZVP (DFT Orbital)        3        5   2s1p
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1          4
+        a2          1
+        b1          1
+        b2          4
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.200          
+                                  hyb_gga_xc_b3lyp  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+
+ Loading old vectors from job with title :
+
+XC pbe96
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+   Time after variat. SCF:      0.6
+ 
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:            2600.
+            This is reduced with Schwarz screening to:            1950.
+            Incore requires a per proc buffer size of:            1951.
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
+                      proc 0 Suggested buffer size is:            1951
+                         Max Suggested buffer size is:            1951
+                              no. integral batches is:            1000
+
+           0.002 MW buffer allocated for incore 3-center 
+          2e- integral storage on stack. 
+   Time prior to 1st pass:      0.6
+
+ #quartets = 1.560D+02 #integrals = 4.020D+02 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./he2+_libxc.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 184894
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ Grid_pts file          = ./he2+_libxc.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      9        Max. recs in file   =    986025
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.80            12798324
+          Stack Space remaining (MW):       13.10            13103988
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0284335609 -6.85D+00  1.51D-03  2.45D-04     0.6
+                                                     2.04D-03  5.10D-04
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -5.0287153169 -2.82D-04  5.86D-04  7.43D-06     0.6
+                                                     3.16D-04  9.05D-06
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     3     -5.0287215331 -6.22D-06  1.23D-05  1.44D-09     0.6
+                                                     6.45D-06  4.37D-09
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4     -5.0287215351 -1.95D-09  2.22D-06  2.99D-11     0.6
+                                                     2.08D-07  7.75D-12
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     5     -5.0287215351 -1.05D-11  1.17D-08  9.10D-16     0.7
+                                                     5.02D-09  3.26D-15
+
+
+         Total DFT energy =       -5.028721535107
+      One electron energy =       -8.744784857842
+           Coulomb energy =        3.557340129762
+    Exchange-Corr. energy =       -1.666025941508
+ Nuclear repulsion energy =        1.824749134482
+
+ Numeric. integr. density =        2.999999834793
+
+     Total iterative time =      0.1s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                1.0          1.0
+                     a2                0.0          0.0
+                     b1                0.0          0.0
+                     b2                1.0          0.0
+ 
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.472946D+00  Symmetry=a1
+              MO Center=  2.3D-32, -4.7D-17,  6.9D-16, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.601131  1 He s                  6      0.601131  2 He s          
+     2      0.065342  1 He s                  7      0.065342  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.209909D+00  Symmetry=b2
+              MO Center=  3.3D-23,  3.2D-16, -7.9D-16, r^2= 6.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.695447  1 He s                  6     -0.695447  2 He s          
+     2      0.158474  1 He s                  7     -0.158474  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.533061D-01  Symmetry=b1
+              MO Center=  8.6D-32,  7.0D-18, -2.3D-47, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.533061D-01  Symmetry=a1
+              MO Center=  2.4D-54,  4.1D-18, -1.4D-14, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E=-2.827085D-02  Symmetry=a1
+              MO Center=  1.7D-34, -4.8D-15,  6.4D-15, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.683461  1 He py                 9     -0.683461  2 He py         
+     2      0.634271  1 He s                  7      0.634271  2 He s          
+     1     -0.274156  1 He s                  6     -0.274156  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 2.018924D-03  Symmetry=b2
+              MO Center= -2.7D-38,  5.3D-15,  1.2D-14, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.599858  1 He s                  7     -1.599858  2 He s          
+     4     -1.587589  1 He py                 9     -1.587589  2 He py         
+     1      0.335344  1 He s                  6     -0.335344  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 9.133107D-02  Symmetry=a2
+              MO Center= -3.3D-23, -4.8D-17, -5.2D-60, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 9.133107D-02  Symmetry=b2
+              MO Center= -4.3D-68,  4.3D-17, -9.5D-15, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.958377D-01  Symmetry=a1
+              MO Center= -5.2D-33, -1.7D-16,  6.8D-15, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.685492  1 He s                  6      0.685492  2 He s          
+     4      0.524696  1 He py                 9     -0.524696  2 He py         
+     2     -0.482308  1 He s                  7     -0.482308  2 He s          
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.382021D-01  Symmetry=b2
+              MO Center=  4.1D-40,  8.9D-16, -2.1D-15, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.300621  1 He s                  7     -6.300621  2 He s          
+     4     -3.096242  1 He py                 9     -3.096242  2 He py         
+     1     -0.697506  1 He s                  6      0.697506  2 He s          
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.307474D+00  Symmetry=a1
+              MO Center= -3.1D-36,  3.7D-17,  1.0D-15, r^2= 5.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.558313  1 He s                  6      0.558313  2 He s          
+     2      0.102179  1 He s                  7      0.102179  2 He s          
+     4     -0.034517  1 He py                 9      0.034517  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.345262D-01  Symmetry=b2
+              MO Center=  1.3D-24, -2.2D-16, -9.9D-16, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.650966  1 He s                  6     -0.650966  2 He s          
+     2      0.305076  1 He s                  7     -0.305076  2 He s          
+     4     -0.034886  1 He py                 9     -0.034886  2 He py         
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.449048D-01  Symmetry=b1
+              MO Center=  7.3D-35,  7.0D-18, -1.2D-51, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.449048D-01  Symmetry=a1
+              MO Center=  1.8D-62,  4.1D-18, -7.8D-15, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E=-8.510087D-03  Symmetry=a1
+              MO Center=  1.7D-35,  2.5D-18,  1.8D-15, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.718473  1 He py                 9     -0.718473  2 He py         
+     2      0.598273  1 He s                  7      0.598273  2 He s          
+     1     -0.233725  1 He s                  6     -0.233725  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 2.902812D-02  Symmetry=b2
+              MO Center= -6.0D-40, -3.9D-16,  2.8D-14, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.871808  1 He s                  7     -1.871808  2 He s          
+     4     -1.715758  1 He py                 9     -1.715758  2 He py         
+     1      0.340285  1 He s                  6     -0.340285  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 1.042676D-01  Symmetry=a2
+              MO Center= -1.3D-24, -4.8D-17, -6.9D-63, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.042676D-01  Symmetry=b2
+              MO Center= -5.8D-68,  4.3D-17, -2.5D-14, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 2.497294D-01  Symmetry=a1
+              MO Center= -1.7D-35,  3.7D-16,  5.0D-15, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.734900  1 He s                  6      0.734900  2 He s          
+     2     -0.520403  1 He s                  7     -0.520403  2 He s          
+     4      0.474703  1 He py                 9     -0.474703  2 He py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.833952D-01  Symmetry=b2
+              MO Center= -8.7D-41, -8.9D-16, -2.8D-15, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.219787  1 He s                  7     -6.219787  2 He s          
+     4     -3.026901  1 He py                 9     -3.026901  2 He py         
+     1     -0.736930  1 He s                  6      0.736930  2 He s          
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   0.998  0.998  1.000  1.000  0.997  0.998  1.000  1.000  0.996  0.998
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7532 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.616695067604           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           9.616695067604
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000     -0.000000      0.000000
+     1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -0.961399     -0.594511     -0.366888      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0      0.424146     -3.068029     -1.313049      4.805224
+     2   0 1 1     -0.000000     -0.000000      0.000000      0.000000
+     2   0 0 2     -0.961399     -0.594511     -0.366888      0.000000
+ 
+
+ Parallel integral file used       1 records with       0 large values
+
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.200          
+                                  hyb_gga_xc_b3lyp  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+                                     XC b3lyp
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.007230  -0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.007230  -0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                                      XC ft97
+                                      -------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                                      XC ft97
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he               modified:DZVP (DFT Orbital)        3        5   2s1p
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1          4
+        a2          1
+        b1          1
+        b2          4
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                        gga_c_ft97  1.000
+                                      gga_x_ft97_b  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+
+ Loading old vectors from job with title :
+
+XC b3lyp
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+   Time after variat. SCF:      0.7
+ 
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:            2600.
+            This is reduced with Schwarz screening to:            1950.
+            Incore requires a per proc buffer size of:            1951.
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
+                      proc 0 Suggested buffer size is:            1951
+                         Max Suggested buffer size is:            1951
+                              no. integral batches is:            1000
+
+           0.002 MW buffer allocated for incore 3-center 
+          2e- integral storage on stack. 
+   Time prior to 1st pass:      0.7
+
+ Grid_pts file          = ./he2+_libxc.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      9        Max. recs in file   =    986025
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.99            12994948
+          Stack Space remaining (MW):       13.10            13103988
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0388924025 -6.86D+00  5.71D-03  1.67D-04     0.7
+                                                     2.04D-03  4.71D-04
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     2     -5.0390858598 -1.93D-04  6.77D-04  1.36D-05     0.7
+                                                     5.48D-05  3.89D-07
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     3     -5.0390903014 -4.44D-06  1.95D-05  1.79D-09     0.7
+                                                     4.43D-05  1.87D-07
+ d= 0,ls=0.0,diis     4     -5.0390903708 -6.95D-08  3.83D-06  1.36D-10     0.8
+                                                     4.56D-07  8.55D-12
+ d= 0,ls=0.0,diis     5     -5.0390903709 -4.89D-11  3.01D-09  4.45D-16     0.8
+                                                     2.57D-09  6.48D-16
+
+
+         Total DFT energy =       -5.039090370859
+      One electron energy =       -8.751446610376
+           Coulomb energy =        3.570867831555
+    Exchange-Corr. energy =       -1.683260726520
+ Nuclear repulsion energy =        1.824749134482
+
+ Numeric. integr. density =        2.999999845604
+
+     Total iterative time =      0.1s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                1.0          1.0
+                     a2                0.0          0.0
+                     b1                0.0          0.0
+                     b2                1.0          0.0
+ 
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.369124D+00  Symmetry=a1
+              MO Center= -2.1D-32, -7.3D-18, -8.2D-13, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.602776  1 He s                  6      0.602776  2 He s          
+     2      0.063222  1 He s                  7      0.063222  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.112724D+00  Symmetry=b2
+              MO Center=  1.7D-28,  1.3D-16, -8.9D-15, r^2= 6.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.697776  1 He s                  6     -0.697776  2 He s          
+     2      0.136295  1 He s                  7     -0.136295  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.484111D-01  Symmetry=b1
+              MO Center=  2.2D-32,  7.0D-18, -4.5D-46, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.484111D-01  Symmetry=a1
+              MO Center=  1.9D-55,  4.1D-18, -8.6D-12, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E=-3.788663D-02  Symmetry=a1
+              MO Center= -3.7D-33, -2.8D-15, -5.0D-12, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.676345  1 He py                 9     -0.676345  2 He py         
+     2      0.640805  1 He s                  7      0.640805  2 He s          
+     1     -0.281974  1 He s                  6     -0.281974  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E=-9.338237D-03  Symmetry=b2
+              MO Center=  2.1D-26,  2.9D-15,  6.6D-13, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.587430  1 He s                  4     -1.581463  1 He py         
+     7     -1.587430  2 He s                  9     -1.581463  2 He py         
+     1      0.336884  1 He s                  6     -0.336884  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 8.708146D-02  Symmetry=a2
+              MO Center= -2.2D-26,  3.5D-17,  2.9D-64, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 8.708146D-02  Symmetry=b2
+              MO Center=  1.2D-66, -6.0D-18, -9.0D-13, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.926610D-01  Symmetry=a1
+              MO Center= -6.8D-33,  1.0D-15,  1.4D-11, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.680860  1 He s                  6      0.680860  2 He s          
+     4      0.533814  1 He py                 9     -0.533814  2 He py         
+     2     -0.473880  1 He s                  7     -0.473880  2 He s          
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.223565D-01  Symmetry=b2
+              MO Center=  3.6D-36, -1.3D-15,  2.5D-13, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.304282  1 He s                  7     -6.304282  2 He s          
+     4     -3.099371  1 He py                 9     -3.099371  2 He py         
+     1     -0.694431  1 He s                  6      0.694431  2 He s          
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.266226D+00  Symmetry=a1
+              MO Center=  6.4D-34, -1.5D-15, -2.1D-13, r^2= 5.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.566264  1 He s                  6      0.566264  2 He s          
+     2      0.095311  1 He s                  7      0.095311  2 He s          
+     4     -0.031792  1 He py                 9      0.031792  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.858286D-01  Symmetry=b2
+              MO Center=  2.4D-24,  1.2D-15, -3.9D-13, r^2= 6.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.662978  1 He s                  6     -0.662978  2 He s          
+     2      0.291207  1 He s                  7     -0.291207  2 He s          
+     4     -0.043210  1 He py                 9     -0.043210  2 He py         
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.416020D-01  Symmetry=b1
+              MO Center= -1.3D-32, -3.6D-18, -3.3D-46, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.416020D-01  Symmetry=a1
+              MO Center=  1.0D-55, -6.5D-18, -7.8D-12, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E=-3.969855D-03  Symmetry=a1
+              MO Center= -9.6D-33, -8.3D-15,  9.4D-12, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.721074  1 He py                 9     -0.721074  2 He py         
+     2      0.595570  1 He s                  7      0.595570  2 He s          
+     1     -0.227995  1 He s                  6     -0.227995  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 2.973101D-02  Symmetry=b2
+              MO Center= -3.4D-17,  8.5D-15, -5.9D-11, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.842870  1 He s                  7     -1.842870  2 He s          
+     4     -1.703656  1 He py                 9     -1.703656  2 He py         
+     1      0.330742  1 He s                  6     -0.330742  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 1.075165D-01  Symmetry=a2
+              MO Center=  3.2D-17, -4.8D-17, -2.2D-27, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.075165D-01  Symmetry=b2
+              MO Center=  4.5D-21,  4.3D-17,  6.6D-11, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 2.377408D-01  Symmetry=a1
+              MO Center=  1.2D-33, -4.6D-16, -1.4D-12, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.730604  1 He s                  6      0.730604  2 He s          
+     2     -0.524788  1 He s                  7     -0.524788  2 He s          
+     4      0.470934  1 He py                 9     -0.470934  2 He py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.793322D-01  Symmetry=b2
+              MO Center=  1.6D-18,  2.7D-15, -5.6D-12, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.229086  1 He s                  7     -6.229086  2 He s          
+     4     -3.033622  1 He py                 9     -3.033622  2 He py         
+     1     -0.730538  1 He s                  6      0.730538  2 He s          
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   0.999  0.999  1.000  1.000  0.996  0.999  1.000  1.000  0.995  0.999
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7524 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.616695067604           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           9.616695067604
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1      0.000000      0.000000      0.000000      0.000000
+ 
+     2   2 0 0     -0.946880     -0.590492     -0.356388      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0      0.423339     -3.066748     -1.315138      4.805224
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -0.946880     -0.590492     -0.356388      0.000000
+ 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                        gga_c_ft97  1.000
+                                      gga_x_ft97_b  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+                                      XC ft97
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.015514   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.015514   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                                     XC TPSS03
+                                     ---------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                                     XC TPSS03
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he               modified:DZVP (DFT Orbital)        3        5   2s1p
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1          4
+        a2          1
+        b1          1
+        b2          4
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       mgga_x_tpss  1.000
+                                       mgga_c_tpss  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+
+ Loading old vectors from job with title :
+
+XC ft97
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+   Time after variat. SCF:      0.8
+ 
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:            2600.
+            This is reduced with Schwarz screening to:            1950.
+            Incore requires a per proc buffer size of:            1951.
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
+                      proc 0 Suggested buffer size is:            1951
+                         Max Suggested buffer size is:            1951
+                              no. integral batches is:            1000
+
+           0.002 MW buffer allocated for incore 3-center 
+          2e- integral storage on stack. 
+   Time prior to 1st pass:      0.8
+
+ Grid_pts file          = ./he2+_libxc.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      9        Max. recs in file   =    986025
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.99            12994948
+          Stack Space remaining (MW):       13.10            13103988
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0286032204 -6.85D+00  4.21D-03  5.12D-05     0.8
+                                                     4.81D-04  3.53D-05
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -5.0286344532 -3.12D-05  3.88D-05  6.97D-08     0.9
+                                                     3.36D-05  1.34D-07
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     3     -5.0286345318 -7.86D-08  7.13D-06  4.49D-10     0.9
+                                                     3.59D-06  1.15D-09
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4     -5.0286345324 -5.96D-10  2.16D-07  9.01D-13     0.9
+                                                     4.06D-08  2.23D-13
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     5     -5.0286345324 -3.34D-13  6.29D-09  1.91D-15     0.9
+                                                     3.80D-09  1.82D-15
+
+
+         Total DFT energy =       -5.028634532388
+      One electron energy =       -8.751702586196
+           Coulomb energy =        3.570984385202
+    Exchange-Corr. energy =       -1.672665465875
+ Nuclear repulsion energy =        1.824749134482
+
+ Numeric. integr. density =        2.999999843081
+
+     Total iterative time =      0.1s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                1.0          1.0
+                     a2                0.0          0.0
+                     b1                0.0          0.0
+                     b2                1.0          0.0
+ 
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.404806D+00  Symmetry=a1
+              MO Center= -1.1D-32, -2.6D-16,  1.7D-17, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.603193  1 He s                  6      0.603193  2 He s          
+     2      0.062499  1 He s                  7      0.062499  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.147377D+00  Symmetry=b2
+              MO Center= -1.4D-26,  2.2D-16, -1.7D-17, r^2= 6.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.697336  1 He s                  6     -0.697336  2 He s          
+     2      0.153875  1 He s                  7     -0.153875  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.582158D-01  Symmetry=b1
+              MO Center=  1.2D-32, -1.0D-17, -3.9D-53, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.582158D-01  Symmetry=a1
+              MO Center= -8.5D-62, -1.3D-17, -6.3D-16, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E=-3.745252D-02  Symmetry=a1
+              MO Center=  1.5D-35,  1.7D-16,  3.5D-16, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.681699  1 He py                 9     -0.681699  2 He py         
+     2      0.636033  1 He s                  7      0.636033  2 He s          
+     1     -0.274478  1 He s                  6     -0.274478  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E=-6.996999D-03  Symmetry=b2
+              MO Center= -1.6D-22,  3.0D-16, -1.0D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.573212  1 He s                  4     -1.574683  1 He py         
+     7     -1.573212  2 He s                  9     -1.574683  2 He py         
+     1      0.336360  1 He s                  6     -0.336360  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 8.596295D-02  Symmetry=a2
+              MO Center=  1.6D-22,  3.5D-17, -2.4D-59, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 8.596295D-02  Symmetry=b2
+              MO Center=  8.5D-69, -6.0D-18,  1.4D-15, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.836912D-01  Symmetry=a1
+              MO Center=  3.0D-34, -2.1D-15,  2.6D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.683548  1 He s                  6      0.683548  2 He s          
+     4      0.526940  1 He py                 9     -0.526940  2 He py         
+     2     -0.480361  1 He s                  7     -0.480361  2 He s          
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.294337D-01  Symmetry=b2
+              MO Center=  4.5D-36,  8.9D-16, -4.3D-16, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.307441  1 He s                  7     -6.307441  2 He s          
+     4     -3.102825  1 He py                 9     -3.102825  2 He py         
+     1     -0.695127  1 He s                  6      0.695127  2 He s          
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.262045D+00  Symmetry=a1
+              MO Center= -2.6D-34,  2.0D-16,  3.8D-17, r^2= 5.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.564794  1 He s                  6      0.564794  2 He s          
+     2      0.095602  1 He s                  7      0.095602  2 He s          
+     4     -0.034271  1 He py                 9      0.034271  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-9.566942D-01  Symmetry=b2
+              MO Center=  5.3D-27, -2.0D-16, -1.6D-17, r^2= 7.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.657668  1 He s                  6     -0.657668  2 He s          
+     2      0.294529  1 He s                  7     -0.294529  2 He s          
+     4     -0.037626  1 He py                 9     -0.037626  2 He py         
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.412028D-01  Symmetry=b1
+              MO Center=  6.2D-19, -3.7D-18, -4.2D-28, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.412028D-01  Symmetry=a1
+              MO Center=  5.6D-25, -6.5D-18,  8.2D-16, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    5  Occ=0.000000D+00  E= 2.784929D-04  Symmetry=a1
+              MO Center=  9.4D-19, -6.1D-16, -3.0D-16, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.714422  1 He py                 9     -0.714422  2 He py         
+     2      0.602950  1 He s                  7      0.602950  2 He s          
+     1     -0.237118  1 He s                  6     -0.237118  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 4.182216D-02  Symmetry=b2
+              MO Center=  5.5D-36,  3.6D-16,  2.1D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.772663  1 He s                  7     -1.772663  2 He s          
+     4     -1.668492  1 He py                 9     -1.668492  2 He py         
+     1      0.345174  1 He s                  6     -0.345174  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 1.105569D-01  Symmetry=a2
+              MO Center= -5.3D-27, -4.8D-17,  1.4D-50, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.105569D-01  Symmetry=b2
+              MO Center= -1.5D-50,  4.3D-17, -1.2D-15, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 2.415091D-01  Symmetry=a1
+              MO Center= -1.6D-18,  1.4D-15, -5.6D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.728836  1 He s                  6      0.728836  2 He s          
+     2     -0.516239  1 He s                  7     -0.516239  2 He s          
+     4      0.480796  1 He py                 9     -0.480796  2 He py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.863422D-01  Symmetry=b2
+              MO Center=  1.2D-33, -4.4D-16, -8.1D-16, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.249272  1 He s                  7     -6.249272  2 He s          
+     4     -3.053177  1 He py                 9     -3.053177  2 He py         
+     1     -0.728659  1 He s                  6      0.728659  2 He s          
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   0.999  0.998  1.000  1.000  0.998  0.999  1.000  1.000  0.997  0.999
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7526 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.616695067604           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           9.616695067604
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -0.948301     -0.590006     -0.358294      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0      0.436541     -3.058393     -1.310290      4.805224
+     2   0 1 1     -0.000000     -0.000000      0.000000      0.000000
+     2   0 0 2     -0.948301     -0.590006     -0.358294      0.000000
+ 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       mgga_x_tpss  1.000
+                                       mgga_c_tpss  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+                                     XC TPSS03
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.007293   0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.007293   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                                      XC PKZB
+                                      -------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                                      XC PKZB
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he               modified:DZVP (DFT Orbital)        3        5   2s1p
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1          4
+        a2          1
+        b1          1
+        b2          4
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       mgga_x_pkzb  1.000
+                                       mgga_c_pkzb  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+
+ Loading old vectors from job with title :
+
+XC TPSS03
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 b2          3 b1          4 a1          5 a1      
+     6 b2          7 a2          8 b2          9 a1         10 b2      
+ 
+   Time after variat. SCF:      0.9
+ 
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:            2600.
+            This is reduced with Schwarz screening to:            1950.
+            Incore requires a per proc buffer size of:            1951.
+          Minimum dble words available (all nodes) is:        26212700
+                   This is reduced (for later use) to:        26036556
+                      proc 0 Suggested buffer size is:            1951
+                         Max Suggested buffer size is:            1951
+                              no. integral batches is:            1000
+
+           0.002 MW buffer allocated for incore 3-center 
+          2e- integral storage on stack. 
+   Time prior to 1st pass:      0.9
+
+ Grid_pts file          = ./he2+_libxc.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      9        Max. recs in file   =    986025
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.99            12994948
+          Stack Space remaining (MW):       13.10            13103988
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0133666309 -6.84D+00  2.63D-03  5.02D-04     1.0
+                                                     1.63D-03  3.47D-04
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     2     -5.0136892382 -3.23D-04  2.21D-05  7.06D-08     1.0
+                                                     2.82D-04  7.74D-06
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+ d= 0,ls=0.0,diis     3     -5.0136918959 -2.66D-06  7.00D-05  1.25D-07     1.0
+                                                     1.12D-05  2.08D-08
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     4     -5.0136919395 -4.36D-08  1.02D-06  9.80D-12     1.0
+                                                     6.40D-07  4.50D-11
+
+ !! scf_movecs_sym_adapt:    4 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated
+
+ d= 0,ls=0.0,diis     5     -5.0136919395 -1.86D-11  2.72D-08  2.34D-15     1.0
+                                                     2.87D-09  1.01D-15
+
+
+         Total DFT energy =       -5.013691939527
+      One electron energy =       -8.748432012177
+           Coulomb energy =        3.563062389210
+    Exchange-Corr. energy =       -1.653071451042
+ Nuclear repulsion energy =        1.824749134482
+
+ Numeric. integr. density =        2.999999841787
+
+     Total iterative time =      0.1s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                1.0          1.0
+                     a2                0.0          0.0
+                     b1                0.0          0.0
+                     b2                1.0          0.0
+ 
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.363872D+00  Symmetry=a1
+              MO Center= -1.6D-32,  1.9D-16,  2.3D-17, r^2= 5.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.598200  1 He s                  6      0.598200  2 He s          
+     2      0.068851  1 He s                  7      0.068851  2 He s          
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.108505D+00  Symmetry=b2
+              MO Center= -5.0D-28, -4.6D-16, -2.5D-17, r^2= 6.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.691950  1 He s                  6     -0.691950  2 He s          
+     2      0.161808  1 He s                  7     -0.161808  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.545163D-01  Symmetry=a1
+              MO Center=  1.7D-48, -6.5D-18, -6.4D-16, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.545163D-01  Symmetry=b1
+              MO Center=  3.6D-32, -3.6D-18, -6.3D-49, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    5  Occ=0.000000D+00  E=-3.626311D-02  Symmetry=a1
+              MO Center= -6.5D-34, -2.2D-16,  3.2D-16, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.680763  1 He py                 9     -0.680763  2 He py         
+     2      0.636566  1 He s                  7      0.636566  2 He s          
+     1     -0.279721  1 He s                  6     -0.279721  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E=-7.486792D-03  Symmetry=b2
+              MO Center= -1.8D-24,  1.8D-16, -1.2D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.623679  1 He s                  7     -1.623679  2 He s          
+     4     -1.598831  1 He py                 9     -1.598831  2 He py         
+     1      0.337021  1 He s                  6     -0.337021  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 8.582153D-02  Symmetry=a2
+              MO Center=  1.8D-24, -4.8D-17, -4.0D-63, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 8.582153D-02  Symmetry=b2
+              MO Center=  6.7D-70,  4.3D-17,  1.9D-15, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.997051D-01  Symmetry=a1
+              MO Center= -6.7D-33,  4.2D-17,  3.0D-16, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.685807  1 He s                  6      0.685807  2 He s          
+     4      0.528215  1 He py                 9     -0.528215  2 He py         
+     2     -0.478784  1 He s                  7     -0.478784  2 He s          
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.349094D-01  Symmetry=b2
+              MO Center= -1.8D-41, -1.8D-15, -6.7D-16, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.294439  1 He s                  7     -6.294439  2 He s          
+     4     -3.090455  1 He py                 9     -3.090455  2 He py         
+     1     -0.700171  1 He s                  6      0.700171  2 He s          
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.263241D+00  Symmetry=a1
+              MO Center= -1.3D-33, -7.2D-17,  4.4D-17, r^2= 5.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.571664  1 He s                  6      0.571664  2 He s          
+     2      0.091313  1 He s                  7      0.091313  2 He s          
+     4     -0.028513  1 He py                 9      0.028513  2 He py         
+ 
+ Vector    2  Occ=0.000000D+00  E=-1.001057D+00  Symmetry=b2
+              MO Center=  6.5D-25, -7.8D-17, -7.7D-18, r^2= 6.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.673834  1 He s                  6     -0.673834  2 He s          
+     2      0.236982  1 He s                  7     -0.236982  2 He s          
+ 
+ Vector    3  Occ=0.000000D+00  E=-1.423050D-01  Symmetry=a1
+              MO Center= -1.6D-47, -6.5D-18,  8.1D-16, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.551445  1 He pz                10      0.551445  2 He pz         
+ 
+ Vector    4  Occ=0.000000D+00  E=-1.423050D-01  Symmetry=b1
+              MO Center= -6.8D-34, -3.6D-18, -6.0D-50, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.551445  1 He px                 8      0.551445  2 He px         
+ 
+ Vector    5  Occ=0.000000D+00  E= 1.341545D-04  Symmetry=a1
+              MO Center= -1.6D-35,  3.8D-15, -4.1D-16, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.704550  1 He py                 9     -0.704550  2 He py         
+     2      0.613197  1 He s                  7      0.613197  2 He s          
+     1     -0.252539  1 He s                  6     -0.252539  2 He s          
+ 
+ Vector    6  Occ=0.000000D+00  E= 3.213524D-02  Symmetry=b2
+              MO Center=  2.7D-40, -3.2D-15,  3.9D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.699504  1 He s                  7     -1.699504  2 He s          
+     4     -1.634449  1 He py                 9     -1.634449  2 He py         
+     1      0.341405  1 He s                  6     -0.341405  2 He s          
+ 
+ Vector    7  Occ=0.000000D+00  E= 1.105384D-01  Symmetry=a2
+              MO Center= -6.5D-25, -4.8D-17, -1.6D-65, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.185520  1 He px                 8     -1.185520  2 He px         
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.105384D-01  Symmetry=b2
+              MO Center=  3.4D-70,  4.3D-17, -4.0D-15, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      1.185520  1 He pz                10     -1.185520  2 He pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 2.361846D-01  Symmetry=a1
+              MO Center=  2.1D-33, -2.8D-17, -4.5D-16, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.718222  1 He s                  6      0.718222  2 He s          
+     2     -0.504819  1 He s                  7     -0.504819  2 He s          
+     4      0.495515  1 He py                 9     -0.495515  2 He py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.805295D-01  Symmetry=b2
+              MO Center=  2.6D-42, -1.8D-15,  1.3D-16, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      6.272002  1 He s                  7     -6.272002  2 He s          
+     4     -3.071676  1 He py                 9     -3.071676  2 He py         
+     1     -0.715547  1 He s                  6      0.715547  2 He s          
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   0.999  1.000  1.000  1.000  0.999  1.000  1.000  1.000  0.998  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7513 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.616695067604           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+           0.000000000000           0.000000000000           9.616695067604
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0      1.000000     -2.000000     -1.000000      4.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000     -0.000000      0.000000
+     1   0 0 1     -0.000000      0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -0.951451     -0.602038     -0.349413      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0      0.400599     -3.084870     -1.319755      4.805224
+     2   0 1 1      0.000000     -0.000000      0.000000      0.000000
+     2   0 0 2     -0.951451     -0.602038     -0.349413      0.000000
+ 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    10
+                     number of shells:     6
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    26
+                     number of shells:    12
+          Convergence on energy requested:  1.00D-10
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       mgga_x_pkzb  1.000
+                                       mgga_c_pkzb  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       49           6.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    49
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-13
+          AO Gaussian exp screening on grid/accAOfunc:  23
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-11
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+                                      XC PKZB
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   1.096041   0.000000    0.000000  -0.020834  -0.000000
+   2 he      0.000000  -1.096041   0.000000    0.000000   0.020834  -0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.00   |
+                 ----------------------------------------
+
+ Task  times  cpu:        0.1s     wall:        0.1s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls: 3157     3049     4.36e+04 1.53e+04 1.35e+04    0        0     2821     
+number of processes/call 1.66e+14 2.22e+14 5.81e+13 0.00e+00 0.00e+00
+bytes total:             8.89e+06 3.39e+06 3.97e+06 0.00e+00 0.00e+00 2.26e+04
+bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 52608 bytes
+ 
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        28	        69
+	current total bytes		         0	         0
+	maximum total bytes		   2470440	  22510312
+	maximum total K-bytes		      2471	     22511
+	maximum total M-bytes		         3	        23
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        1.1s     wall:        1.1s
diff --git a/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw b/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw
new file mode 100644
index 00000000000..ba1b45ca4b3
--- /dev/null
+++ b/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw
@@ -0,0 +1,43 @@
+echo
+start libxc_he2p_wb97
+
+charge +1
+#table XI of doi:10.1063/1.2834918
+#De=E(X)+E(X+)−E(X2+,Re)
+#atz: 627.51*(5.012260043693-1.995410381896-2.902074714017)=72.022
+
+
+geometry he 
+he 0.   0.  0.
+end
+geometry he2 
+he 0.   0.6 0.
+he 0.  -0.6 0.
+end
+
+basis "ao basis" spherical
+* library aug-cc-pvtz
+#in the paper * library aug-cc-pvqz
+end
+
+set geometry he2
+dft
+mult 2
+xc  hyb_gga_xc_wb97 
+grid fine
+convergence energy 1d-9
+noprint "final vectors analysis" multipole
+end
+task dft optimize
+
+set geometry he
+dft
+mult 2
+end
+task dft
+
+charge 0
+dft
+mult 1
+end
+task dft
diff --git a/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out b/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out
new file mode 100644
index 00000000000..0f46e93040a
--- /dev/null
+++ b/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.out
@@ -0,0 +1,2947 @@
+ argument  1 = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw
+ 
+
+
+============================== echo of input deck ==============================
+echo
+start libxc_he2p_wb97
+
+charge +1
+#table XI of doi:10.1063/1.2834918
+#De=E(X)+E(X+)−E(X2+,Re)
+#atz: 627.51*(5.012260043693-1.995410381896-2.902074714017)=72.022
+
+
+geometry he
+he 0.   0.  0.
+end
+geometry he2
+he 0.   0.6 0.
+he 0.  -0.6 0.
+end
+
+basis "ao basis" spherical
+* library aug-cc-pvtz
+#in the paper * library aug-cc-pvqz
+end
+
+set geometry he2
+dft
+mult 2
+xc  hyb_gga_xc_wb97
+grid fine
+convergence energy 1d-9
+noprint "final vectors analysis" multipole
+end
+task dft optimize
+
+set geometry he
+dft
+mult 2
+end
+task dft
+
+charge 0
+dft
+mult 1
+end
+task dft
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem-cache1/bin/MACX64/nwchem
+    date            = Thu Jul  1 11:26:44 2021
+
+    compiled        = Wed_Jun_30_22:43:23_2021
+    source          = /Users/edo/nwchem/nwchem-cache1
+    nwchem branch   = 7.0.0
+    nwchem revision = 81fb0583ab
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_he2p_wb97/libxc_he2p_wb97.nw
+    prefix          = libxc_he2p_wb97.
+    data base       = ./libxc_he2p_wb97.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+
+ Scaling coordinates for geometry "he" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ 
+ 
+                                Geometry "he" -> ""
+                                -------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      he                 4.002600
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+            XYZ format geometry
+            -------------------
+     1
+ he
+ he                    0.00000000     0.00000000     0.00000000
+ 
+
+ Scaling coordinates for geometry "he2" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ ORDER OF PRIMARY AXIS IS BEING SET TO 4
+ D4H symmetry detected
+
+          ------
+          auto-z
+          ------
+     1 autoz failed with cvr_scaling = 1.2 changing to 1.3
+     2 autoz failed with cvr_scaling = 1.3 changing to 1.4
+     3 autoz failed with cvr_scaling = 1.4 changing to 1.5
+     4 autoz failed with cvr_scaling = 1.5 changing to 1.6
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                              Geometry "he2" -> "  "
+                              ----------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.60000000
+    2 he                   2.0000     0.00000000     0.00000000    -0.60000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      he                 4.002600
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.7639241633
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.20000
+ 
+ 
+            XYZ format geometry
+            -------------------
+     2
+ he2
+ he                    0.00000000     0.00000000     0.60000000
+ he                    0.00000000     0.00000000    -0.60000000
+ 
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvtz                 on all atoms 
+
+
+ 
+ 
+                           NWChem Geometry Optimization
+                           ----------------------------
+ 
+ 
+  no constraints, skipping   0.000000000000000E+000
+ maximum gradient threshold         (gmax) =   0.000450
+ rms gradient threshold             (grms) =   0.000300
+ maximum cartesian step threshold   (xmax) =   0.001800
+ rms cartesian step threshold       (xrms) =   0.001200
+ fixed trust radius                (trust) =   0.300000
+ maximum step size to saddle      (sadstp) =   0.100000
+ energy precision                  (eprec) =   5.0D-06
+ maximum number of steps          (nptopt) =   20
+ initial hessian option           (inhess) =    0
+ line search option               (linopt) =    1
+ hessian update option            (modupd) =    1
+ saddle point option              (modsad) =    0
+ initial eigen-mode to follow     (moddir) =    0
+ initial variable to follow       (vardir) =    0
+ follow first negative mode     (firstneg) =    T
+ apply conjugacy                    (opcg) =    F
+ source of zmatrix                         =   autoz   
+
+
+          -------------------
+          Energy Minimization
+          -------------------
+
+ 
+ Names of Z-matrix variables 
+    1         
+ 
+ Variables with the same non-blank name are constrained to be equal
+ 
+ 
+ Using diagonal initial Hessian 
+ Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10
+
+          --------
+          Step   0
+          --------
+ 
+ 
+                           Geometry "geometry" -> "he2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.60000000
+    2 he                   2.0000     0.00000000     0.00000000    -0.60000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      he                 4.002600
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.7639241633
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  he (Helium)
+  -----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  2.34000000E+02  0.002587
+  1 S  3.51600000E+01  0.019533
+  1 S  7.98900000E+00  0.090998
+  1 S  2.21200000E+00  0.272050
+ 
+  2 S  6.66900000E-01  1.000000
+ 
+  3 S  2.08900000E-01  1.000000
+ 
+  4 S  5.13800000E-02  1.000000
+ 
+  5 P  3.04400000E+00  1.000000
+ 
+  6 P  7.58000000E-01  1.000000
+ 
+  7 P  1.99300000E-01  1.000000
+ 
+  8 D  1.96500000E+00  1.000000
+ 
+  9 D  4.59200000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+  tol_rho modified to match energy
+  convergence criterion.
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_wb97  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:          -5.72236685
+
+ Renormalizing density from       4.00 to      3
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =      -4.620648
+ 1-e energy   =      -8.464043
+ 2-e energy   =       2.079471
+ HOMO         =      -1.180156
+ LUMO         =      -0.133902
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:    8 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+ 
+   Time after variat. SCF:      0.2
+   Time prior to 1st pass:      0.2
+
+ Grid_pts file          = ./libxc_he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =   1003483
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.91            12909836
+          Stack Space remaining (MW):       13.11            13106708
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0027212051 -6.77D+00  2.17D-03  5.00D-02     0.3
+                                                     3.64D-04  2.88D-03
+ d= 0,ls=0.0,diis     2     -5.0112205271 -8.50D-03  2.86D-04  3.20D-04     0.5
+                                                     1.38D-04  5.19D-04
+ d= 0,ls=0.0,diis     3     -5.0114132426 -1.93D-04  6.88D-05  1.43D-05     0.6
+                                                     4.44D-05  2.01D-05
+ d= 0,ls=0.0,diis     4     -5.0114230682 -9.83D-06  2.29D-06  2.05D-08     0.8
+                                                     4.28D-06  7.40D-08
+ d= 0,ls=0.0,diis     5     -5.0114231031 -3.49D-08  2.33D-07  8.90D-11     0.9
+                                                     1.51D-07  2.22D-10
+ d= 0,ls=0.0,diis     6     -5.0114231033 -1.26D-10  1.82D-08  2.12D-12     1.1
+                                                     1.19D-08  1.74D-12
+
+
+         Total DFT energy =       -5.011423103263
+      One electron energy =       -8.676722920623
+           Coulomb energy =        3.542841211177
+    Exchange-Corr. energy =       -1.641465557150
+ Nuclear repulsion energy =        1.763924163332
+
+ Numeric. integr. density =        3.000000028203
+
+     Total iterative time =      1.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               1.0          1.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          0.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      6      5      7      8      9     10
+ overlap   0.999  0.998  0.999  0.998  0.736  0.736  0.999  0.808  0.808  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     16     15     17     18     19     22
+ overlap   0.999  0.999  1.000  1.000  0.778  0.778  0.999  1.000  1.000  0.892
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     20     23     24     25     26     27     28     29     30
+ overlap   0.892  1.000  0.767  0.767  1.000  0.893  0.893  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     33     32     35     34     36     37     38     39     41
+ overlap   1.000  0.914  0.914  1.000  1.000  1.000  1.000  0.995  0.995  0.840
+
+
+   alpha     41     42     43     44     45     46
+    beta     40     42     44     43     45     46
+ overlap   0.840  1.000  0.935  0.935  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7526 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          10.291350250706           0.000000000000           0.000000000000
+           0.000000000000          10.291350250706           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_wb97  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   0.000000   1.133836    0.000000   0.000000   0.014180
+   2 he      0.000000   0.000000  -1.133836    0.000000  -0.000000  -0.014180
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@    0      -5.01142310  0.0D+00  0.01418  0.01418  0.00000  0.00000      1.8
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.20000    0.01418
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_wb97  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+ 
+   Time after variat. SCF:      1.8
+   Time prior to 1st pass:      1.8
+
+ Grid_pts file          = ./libxc_he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =   1003483
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.91            12909836
+          Stack Space remaining (MW):       13.11            13106708
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0120393347 -6.83D+00  1.60D-04  2.73D-04     2.0
+                                                     9.59D-05  1.88D-04
+ d= 0,ls=0.0,diis     2     -5.0121230469 -8.37D-05  3.40D-05  5.80D-06     2.2
+                                                     2.30D-05  3.14D-06
+ d= 0,ls=0.0,diis     3     -5.0121256720 -2.63D-06  4.63D-06  8.87D-08     2.3
+                                                     4.47D-06  1.08D-07
+ d= 0,ls=0.0,diis     4     -5.0121257442 -7.22D-08  5.45D-07  9.71D-10     2.5
+                                                     4.49D-07  1.03D-09
+ d= 0,ls=0.0,diis     5     -5.0121257450 -8.04D-10  5.74D-08  6.59D-12     2.7
+                                                     1.80D-08  3.01D-12
+
+
+         Total DFT energy =       -5.012125744985
+      One electron energy =       -8.761393251472
+           Coulomb energy =        3.578738117971
+    Exchange-Corr. energy =       -1.647811762010
+ Nuclear repulsion energy =        1.818341150527
+
+ Numeric. integr. density =        3.000000009773
+
+     Total iterative time =      0.8s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               1.0          1.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          0.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      9      8     10
+ overlap   0.999  0.998  0.999  0.998  0.926  0.926  0.999  0.790  0.790  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     15     16     17     18     19     20
+ overlap   0.999  0.999  1.000  1.000  0.816  0.816  0.999  1.000  1.000  0.762
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     24     23     25     26     27     28     29     30
+ overlap   0.762  1.000  0.833  0.833  1.000  0.772  0.772  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     35     34     36     37     38     39     40
+ overlap   1.000  0.960  0.960  1.000  1.000  1.000  1.000  0.784  0.784  0.995
+
+
+   alpha     41     42     43     44     45     46
+    beta     41     42     43     44     45     46
+ overlap   0.995  1.000  0.993  0.993  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7525 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.684594549553           0.000000000000           0.000000000000
+           0.000000000000           9.684594549553           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ Line search: 
+     step= 1.00 grad=-9.6D-04 hess= 2.6D-04 energy=     -5.012126 mode=downhill
+ new step= 1.85                   predicted energy=     -5.012315
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   1
+          --------
+ 
+ 
+                           Geometry "geometry" -> "he2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.56672640
+    2 he                   2.0000     0.00000000     0.00000000    -0.56672640
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      he                 4.002600
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.8674875668
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_wb97  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+ 
+   Time after variat. SCF:      2.7
+   Time prior to 1st pass:      2.7
+
+ Grid_pts file          = ./libxc_he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =   1003483
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.91            12909836
+          Stack Space remaining (MW):       13.11            13106708
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0121660036 -6.88D+00  1.56D-04  2.48D-04     2.9
+                                                     8.73D-05  1.65D-04
+ d= 0,ls=0.0,diis     2     -5.0122389143 -7.29D-05  3.32D-05  5.20D-06     3.0
+                                                     2.12D-05  2.74D-06
+ d= 0,ls=0.0,diis     3     -5.0122412373 -2.32D-06  4.52D-06  7.88D-08     3.2
+                                                     4.16D-06  9.52D-08
+ d= 0,ls=0.0,diis     4     -5.0122413011 -6.38D-08  5.27D-07  8.22D-10     3.3
+                                                     4.12D-07  8.95D-10
+ d= 0,ls=0.0,diis     5     -5.0122413018 -6.90D-10  5.96D-08  6.03D-12     3.5
+                                                     1.99D-08  2.46D-12
+
+
+         Total DFT energy =       -5.012241301836
+      One electron energy =       -8.836987227222
+           Coulomb energy =        3.610893067963
+    Exchange-Corr. energy =       -1.653634709377
+ Nuclear repulsion energy =        1.867487566799
+
+ Numeric. integr. density =        3.000000024899
+
+     Total iterative time =      0.8s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               1.0          1.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          0.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      6      5      7      8      9     10
+ overlap   0.999  0.998  0.999  0.998  0.840  0.840  0.999  0.824  0.824  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     16     15     17     21     20     18
+ overlap   0.999  0.999  1.000  1.000  0.917  0.917  0.999  0.856  0.856  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     19     22     24     23     25     26     27     28     29     30
+ overlap   1.000  1.000  0.929  0.929  1.000  0.856  0.856  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     37     36     38     39     41
+ overlap   1.000  0.931  0.931  1.000  1.000  1.000  1.000  0.795  0.795  0.997
+
+
+   alpha     41     42     43     44     45     46
+    beta     40     43     42     44     45     46
+ overlap   0.997  0.847  0.847  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7523 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.181565565332           0.000000000000           0.000000000000
+           0.000000000000           9.181565565332           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_wb97  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   0.000000   1.070958    0.000000   0.000000  -0.002448
+   2 he      0.000000   0.000000  -1.070958    0.000000   0.000000   0.002448
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.65   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.65   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    1      -5.01224130 -8.2D-04  0.00245  0.00245  0.03630  0.06288      4.2
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.13345   -0.00245
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_wb97  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+ 
+   Time after variat. SCF:      4.2
+   Time prior to 1st pass:      4.2
+
+ Grid_pts file          = ./libxc_he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =   1003453
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.91            12909836
+          Stack Space remaining (MW):       13.11            13106708
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0122511226 -6.86D+00  5.17D-05  2.74D-05     4.4
+                                                     2.87D-05  1.79D-05
+ d= 0,ls=0.0,diis     2     -5.0122590403 -7.92D-06  1.10D-05  5.63D-07     4.5
+                                                     7.02D-06  3.01D-07
+ d= 0,ls=0.0,diis     3     -5.0122592931 -2.53D-07  1.49D-06  8.58D-09     4.7
+                                                     1.38D-06  1.03D-08
+ d= 0,ls=0.0,diis     4     -5.0122593001 -6.92D-09  1.70D-07  8.63D-11     4.9
+                                                     1.33D-07  9.39D-11
+ d= 0,ls=0.0,diis     5     -5.0122593001 -7.26D-11  1.93D-08  6.46D-13     5.0
+                                                     6.47D-09  2.64D-13
+
+
+         Total DFT energy =       -5.012259300125
+      One electron energy =       -8.812462012953
+           Coulomb energy =        3.600451327660
+    Exchange-Corr. energy =       -1.651729981443
+ Nuclear repulsion energy =        1.851481366612
+
+ Numeric. integr. density =        3.000000021664
+
+     Total iterative time =      0.8s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               1.0          1.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          0.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      6      5      7      9      8     10
+ overlap   0.999  0.998  0.999  0.998  0.967  0.967  0.999  0.758  0.758  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     16     15     17     18     19     21
+ overlap   0.999  0.999  1.000  1.000  0.820  0.820  0.999  1.000  1.000  0.776
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     20     22     23     24     25     26     27     28     29     30
+ overlap   0.776  1.000  0.816  0.816  1.000  0.773  0.773  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     33     32     34     35     37     36     38     39     40
+ overlap   1.000  0.876  0.876  1.000  1.000  1.000  1.000  0.877  0.877  0.995
+
+
+   alpha     41     42     43     44     45     46
+    beta     41     43     42     44     45     46
+ overlap   0.995  0.763  0.763  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7524 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.341002465954           0.000000000000           0.000000000000
+           0.000000000000           9.341002465954           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ Line search: 
+     step= 1.00 grad=-4.5D-05 hess= 2.7D-05 energy=     -5.012259 mode=downhill
+ new step= 0.83                   predicted energy=     -5.012260
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   2
+          --------
+ 
+ 
+                           Geometry "geometry" -> "he2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.57078881
+    2 he                   2.0000     0.00000000     0.00000000    -0.57078881
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      he                 4.002600
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.8541962898
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_wb97  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+ 
+   Time after variat. SCF:      5.0
+   Time prior to 1st pass:      5.0
+
+ Grid_pts file          = ./libxc_he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =   1003453
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.91            12909836
+          Stack Space remaining (MW):       13.11            13106708
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0122598102 -6.87D+00  8.71D-06  7.75D-07     5.2
+                                                     4.85D-06  5.10D-07
+ d= 0,ls=0.0,diis     2     -5.0122600360 -2.26D-07  1.86D-06  1.61D-08     5.4
+                                                     1.18D-06  8.56D-09
+ d= 0,ls=0.0,diis     3     -5.0122600432 -7.20D-09  2.51D-07  2.44D-10     5.5
+                                                     2.33D-07  2.94D-10
+ d= 0,ls=0.0,diis     4     -5.0122600434 -1.97D-10  2.89D-08  2.49D-12     5.7
+                                                     2.26D-08  2.70D-12
+
+
+         Total DFT energy =       -5.012260043357
+      One electron energy =       -8.816628411353
+           Coulomb energy =        3.602224760588
+    Exchange-Corr. energy =       -1.652052682373
+ Nuclear repulsion energy =        1.854196289781
+
+ Numeric. integr. density =        3.000000022512
+
+     Total iterative time =      0.6s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               1.0          1.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          0.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      6      5      7      9      8     10
+ overlap   0.999  0.998  0.999  0.998  0.923  0.923  0.999  0.853  0.853  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     16     15     17     18     19     20
+ overlap   0.999  0.999  1.000  1.000  0.810  0.810  0.999  1.000  1.000  0.929
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     24     23     25     26     27     28     29     30
+ overlap   0.929  1.000  0.997  0.997  1.000  0.872  0.872  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     37     36     39     38     40
+ overlap   1.000  0.724  0.724  1.000  1.000  1.000  1.000  0.998  0.998  0.958
+
+
+   alpha     41     42     43     44     45     46
+    beta     41     43     42     44     45     46
+ overlap   0.958  0.722  0.722  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7524 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.313668210173           0.000000000000           0.000000000000
+           0.000000000000           9.313668210173           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_wb97  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   0.000000   1.078634    0.000000   0.000000  -0.000010
+   2 he      0.000000   0.000000  -1.078634    0.000000   0.000000   0.000010
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.65   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.65   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2      -5.01226004 -1.9D-05  0.00001  0.00001  0.00443  0.00768      6.4
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.14158   -0.00001
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_wb97  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u     
+ 
+   Time after variat. SCF:      6.4
+   Time prior to 1st pass:      6.4
+
+ Grid_pts file          = ./libxc_he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =   1003463
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.91            12909836
+          Stack Space remaining (MW):       13.11            13106708
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -5.0122600436 -6.87D+00  1.79D-07  3.19D-10     6.6
+                                                     9.76D-08  2.07D-10
+ d= 0,ls=0.0,diis     2     -5.0122600437 -9.26D-11  3.80D-08  6.61D-12     6.7
+                                                     2.37D-08  3.43D-12
+
+
+         Total DFT energy =       -5.012260043693
+      One electron energy =       -8.816544309111
+           Coulomb energy =        3.602188807186
+    Exchange-Corr. energy =       -1.652045915767
+ Nuclear repulsion energy =        1.854141373998
+
+ Numeric. integr. density =        3.000000022496
+
+     Total iterative time =      0.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               1.0          1.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          0.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      9      8     10
+ overlap   0.999  0.998  0.999  0.998  0.982  0.982  0.999  0.716  0.716  0.998
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     16     15     17     18     19     20
+ overlap   0.999  0.999  1.000  1.000  0.879  0.879  0.999  1.000  1.000  0.755
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     24     23     25     26     27     28     29     30
+ overlap   0.755  1.000  0.731  0.731  1.000  0.752  0.752  1.000  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     33     32     34     35     37     36     39     38     41
+ overlap   1.000  0.974  0.974  1.000  1.000  1.000  1.000  0.840  0.840  0.744
+
+
+   alpha     41     42     43     44     45     46
+    beta     40     43     42     44     45     46
+ overlap   0.744  0.789  0.789  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7524 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           9.314219921020           0.000000000000           0.000000000000
+           0.000000000000           9.314219921020           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ Line search: 
+     step= 1.00 grad=-6.5D-10 hess= 3.1D-10 energy=     -5.012260 mode=accept  
+ new step= 1.00                   predicted energy=     -5.012260
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   3
+          --------
+ 
+ 
+                           Geometry "geometry" -> "he2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.57080572
+    2 he                   2.0000     0.00000000     0.00000000    -0.57080572
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      he                 4.002600
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.8541413740
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g         9
+        a1u         0
+        a2g         0
+        a2u         9
+        b1g         2
+        b1u         2
+        b2g         2
+        b2u         2
+        eg         10
+        eu         10
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =     -5.012260043693
+
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :     3
+           Alpha electrons :     2
+            Beta electrons :     1
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    46
+                     number of shells:    18
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_wb97  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           9.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 he      0.000000   0.000000   1.078666    0.000000   0.000000  -0.000000
+   2 he      0.000000   0.000000  -1.078666    0.000000   0.000000   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.65   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.65   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    3      -5.01226004 -3.4D-10  0.00000  0.00000  0.00002  0.00003      7.4
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.14161   -0.00000
+ 
+
+      ----------------------
+      Optimization converged
+      ----------------------
+
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    3      -5.01226004 -3.4D-10  0.00000  0.00000  0.00002  0.00003      7.4
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.14161   -0.00000
+ 
+ 
+ 
+                           Geometry "geometry" -> "he2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 he                   2.0000     0.00000000     0.00000000     0.57080572
+    2 he                   2.0000     0.00000000     0.00000000    -0.57080572
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      he                 4.002600
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.8541413740
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                Final and change from initial internal coordinates
+                --------------------------------------------------
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value       Change
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.14161   -0.05839
+ 
+
+ Task  times  cpu:        7.3s     wall:        7.3s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     1
+          No. of electrons :     1
+           Alpha electrons :     1
+            Beta electrons :     0
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    23
+                     number of shells:     9
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_wb97  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ !! nbf/nmo/basis-name mismatch 
+           nbf=  23 nbf_file=  46
+           nmo=  23 nmo_file=  46
+           basis="ao basis" basis_file="ao basis"
+
+  Either an incorrect movecs file was 
+ specified, or linear dependence has changed,
+  or the basis name was changed. 
+
+ Loading old vectors from job with title :
+
+
+
+ 
+  Load of old vectors failed.   Forcing atomic density guess
+ 
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:          -2.86118342
+
+ Renormalizing density from       2.00 to      1
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =      -1.943315
+ 1-e energy   =      -1.943315
+ 2-e energy   =       0.000000
+ HOMO         =      -1.998921
+ LUMO         =      -0.495551
+ 
+   Time after variat. SCF:      7.4
+   Time prior to 1st pass:      7.4
+
+ Grid_pts file          = ./libxc_he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =   1003463
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.91            12909980
+          Stack Space remaining (MW):       13.11            13106884
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -1.9948959143 -1.99D+00  1.59D-03  2.65D-03     7.5
+                                                     0.00D+00  0.00D+00
+ d= 0,ls=0.0,diis     2     -1.9953966580 -5.01D-04  2.32D-04  4.61D-05     7.5
+                                                     0.00D+00  0.00D+00
+ d= 0,ls=0.0,diis     3     -1.9954103669 -1.37D-05  5.05D-06  4.01D-08     7.5
+                                                     0.00D+00  0.00D+00
+ d= 0,ls=0.0,diis     4     -1.9954103819 -1.49D-08  1.41D-07  1.03D-11     7.6
+                                                     0.00D+00  0.00D+00
+ d= 0,ls=0.0,diis     5     -1.9954103819 -2.87D-12  6.99D-09  3.51D-14     7.6
+                                                     0.00D+00  0.00D+00
+
+
+         Total DFT energy =       -1.995410381896
+      One electron energy =       -1.998365113573
+           Coulomb energy =        0.619242791187
+    Exchange-Corr. energy =       -0.616288059510
+ Nuclear repulsion energy =        0.000000000000
+
+ Numeric. integr. density =        1.000000000000
+
+     Total iterative time =      0.2s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      5      4      6      8      8      9      7
+ overlap   1.000  0.961  0.641  0.775  0.840  0.961  0.537  0.747  0.701  0.708
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     12     15     16     17     18     19     20
+ overlap   0.625  0.613  0.704  0.780  1.000  0.803  0.873  0.754  0.930  0.988
+
+
+   alpha     21     22     23
+    beta     22     23     21
+ overlap   0.856  0.687  0.693
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7500 (Exact =     0.7500)
+ 
+
+ Task  times  cpu:        0.2s     wall:        0.2s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ he                       aug-cc-pvtz                9       23   4s3p2d
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     1
+          No. of electrons :     2
+           Alpha electrons :     1
+            Beta electrons :     1
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    23
+                     number of shells:     9
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_wb97  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.40
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          he                  0.35       70           7.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:      7.6
+   Time prior to 1st pass:      7.6
+
+ Grid_pts file          = ./libxc_he2p_wb97.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =   1003453
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.91            12909980
+          Stack Space remaining (MW):       13.11            13106884
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -2.7893480763 -2.79D+00  1.05D-02  2.87D-01     7.6
+                                                     1.16D-02  2.70D-01
+ d= 0,ls=0.0,diis     2     -2.9007820078 -1.11D-01  7.82D-04  6.06D-03     7.7
+                                                     9.02D-04  6.68D-03
+ d= 0,ls=0.0,diis     3     -2.9020562728 -1.27D-03  1.69D-04  4.03D-05     7.7
+                                                     2.67D-04  6.55D-05
+ d= 0,ls=0.0,diis     4     -2.9020745397 -1.83D-05  1.05D-05  2.22D-07     7.7
+                                                     1.40D-05  1.10D-07
+ d= 0,ls=0.0,diis     5     -2.9020747018 -1.62D-07  3.52D-06  6.99D-09     7.8
+                                                     4.59D-06  1.27D-08
+ d= 0,ls=0.0,diis     6     -2.9020747140 -1.22D-08  3.52D-07  3.60D-11     7.8
+                                                     2.79D-07  1.93D-11
+ d= 0,ls=0.0,diis     7     -2.9020747140 -3.45D-11  6.72D-09  1.13D-14     7.9
+                                                     3.73D-09  1.32D-14
+
+
+         Total DFT energy =       -2.902074714017
+      One electron energy =       -3.875505195257
+           Coulomb energy =        2.031124125350
+    Exchange-Corr. energy =       -1.057693644110
+ Nuclear repulsion energy =        0.000000000000
+
+ Numeric. integr. density =        1.999999999975
+
+     Total iterative time =      0.3s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      5      3      3      6      8     11     10      7
+ overlap   1.000  1.000  0.883  0.714  0.700  1.000  0.730  0.941  0.857  0.629
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta      9     13     13     14     15     17     16     19     18     20
+ overlap   0.753  0.661  0.738  0.801  1.000  0.890  0.724  0.683  0.762  0.801
+
+
+   alpha     21     22     23
+    beta     22     21     23
+ overlap   0.990  0.933  0.938
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =     -0.0000 (Exact =     0.0000)
+ 
+
+ Task  times  cpu:        0.3s     wall:        0.3s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls: 2196     2102     1.47e+05 3.36e+04 1.35e+04    0        0     3930     
+number of processes/call -5.66e+13 1.29e+14 -2.56e+14 0.00e+00 0.00e+00
+bytes total:             1.21e+08 3.56e+07 7.29e+07 0.00e+00 0.00e+00 3.14e+04
+bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 1083392 bytes
+ 
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        23	        62
+	current total bytes		         0	         0
+	maximum total bytes		   1581016	  22512552
+	maximum total K-bytes		      1582	     22513
+	maximum total M-bytes		         2	        23
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        7.9s     wall:        7.9s
diff --git a/QA/tests/libxc_li2freq/libxc_li2freq.nw b/QA/tests/libxc_li2freq/libxc_li2freq.nw
new file mode 100644
index 00000000000..1d09b28b297
--- /dev/null
+++ b/QA/tests/libxc_li2freq/libxc_li2freq.nw
@@ -0,0 +1,34 @@
+echo
+
+start li2freq
+
+charge 0
+
+geometry 
+li 0 0 0
+li 0 0 2.76296
+end
+
+basis "ao basis"
+* library "6-311+G*"
+end
+dft
+xc gga_x_mpw91
+grid fine
+convergence energy 1d-9
+end
+driver 
+ clear
+ tight
+end
+
+task dft optimize
+dft;grid xfine;end
+task dft freq
+
+
+
+
+
+
+
diff --git a/QA/tests/libxc_li2freq/libxc_li2freq.out b/QA/tests/libxc_li2freq/libxc_li2freq.out
new file mode 100644
index 00000000000..2ae3dbec874
--- /dev/null
+++ b/QA/tests/libxc_li2freq/libxc_li2freq.out
@@ -0,0 +1,5524 @@
+ argument  1 = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_li2freq/libxc_li2freq.nw
+ 
+
+
+============================== echo of input deck ==============================
+echo
+
+start li2freq
+
+charge 0
+
+geometry
+li 0 0 0
+li 0 0 2.76296
+end
+
+basis "ao basis"
+* library "6-311+G*"
+end
+dft
+xc gga_x_mpw91
+grid fine
+convergence energy 1d-9
+end
+driver
+ clear
+ tight
+end
+
+task dft optimize
+dft;grid xfine;end
+task dft freq
+
+
+
+
+
+
+
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem-cache1/bin/MACX64/nwchem
+    date            = Thu Jul  1 10:24:17 2021
+
+    compiled        = Wed_Jun_30_22:43:23_2021
+    source          = /Users/edo/nwchem/nwchem-cache1
+    nwchem branch   = 7.0.0
+    nwchem revision = 81fb0583ab
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_li2freq/libxc_li2freq.nw
+    prefix          = li2freq.
+    data base       = ./li2freq.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ ORDER OF PRIMARY AXIS IS BEING SET TO 4
+ D4H symmetry detected
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                             Geometry "geometry" -> ""
+                             -------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 li                   3.0000     0.00000000     0.00000000    -1.38148000
+    2 li                   3.0000     0.00000000     0.00000000     1.38148000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      li                 7.016000
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.7237293486
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       2.76296
+ 
+ 
+            XYZ format geometry
+            -------------------
+     2
+ geometry
+ li                    0.00000000     0.00000000    -1.38148000
+ li                    0.00000000     0.00000000     1.38148000
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 li               |   1 li               |     5.22124  |     2.76296
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          1
+ ==============================================================================
+
+
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                          6-311+G*                  on all atoms 
+
+
+ 
+  Deleted DRIVER restart files 
+ 
+ 
+ 
+                           NWChem Geometry Optimization
+                           ----------------------------
+ 
+ 
+  no constraints, skipping   0.000000000000000E+000
+ maximum gradient threshold         (gmax) =   0.000015
+ rms gradient threshold             (grms) =   0.000010
+ maximum cartesian step threshold   (xmax) =   0.000060
+ rms cartesian step threshold       (xrms) =   0.000040
+ fixed trust radius                (trust) =   0.300000
+ maximum step size to saddle      (sadstp) =   0.100000
+ energy precision                  (eprec) =   5.0D-06
+ maximum number of steps          (nptopt) =   20
+ initial hessian option           (inhess) =    0
+ line search option               (linopt) =    1
+ hessian update option            (modupd) =    1
+ saddle point option              (modsad) =    0
+ initial eigen-mode to follow     (moddir) =    0
+ initial variable to follow       (vardir) =    0
+ follow first negative mode     (firstneg) =    T
+ apply conjugacy                    (opcg) =    F
+ source of zmatrix                         =   autoz   
+
+
+          -------------------
+          Energy Minimization
+          -------------------
+
+ 
+ Names of Z-matrix variables 
+    1         
+ 
+ Variables with the same non-blank name are constrained to be equal
+ 
+ 
+ Using diagonal initial Hessian 
+ Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10
+
+          --------
+          Step   0
+          --------
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 li                   3.0000     0.00000000     0.00000000    -1.38148000
+    2 li                   3.0000     0.00000000     0.00000000     1.38148000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      li                 7.016000
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.7237293486
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                      Basis "ao basis" -> "ao basis" (cartesian)
+                      -----
+  li (Lithium)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  9.00460000E+02  0.002287
+  1 S  1.34433000E+02  0.017635
+  1 S  3.04365000E+01  0.087343
+  1 S  8.62639000E+00  0.280977
+  1 S  2.48332000E+00  0.658741
+  1 S  3.03179000E-01  0.118712
+ 
+  2 S  4.86890000E+00  0.093329
+  2 S  8.56924000E-01  0.943045
+  2 S  2.43227000E-01 -0.002798
+ 
+  3 P  4.86890000E+00  0.032766
+  3 P  8.56924000E-01  0.159792
+  3 P  2.43227000E-01  0.885667
+ 
+  4 S  6.35070000E-02  1.000000
+ 
+  5 P  6.35070000E-02  1.000000
+ 
+  6 S  2.43683000E-02  1.000000
+ 
+  7 P  2.43683000E-02  1.000000
+ 
+  8 S  7.40000000E-03  1.000000
+ 
+  9 P  7.40000000E-03  1.000000
+ 
+ 10 D  2.00000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ li                         6-311+G*                10       23   5s4p1d
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ li                         6-311+G*                10       23   5s4p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        11
+        a1u         0
+        a2g         0
+        a2u        11
+        b1g         1
+        b1u         1
+        b2g         1
+        b2u         1
+        eg         10
+        eu         10
+ 
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+  tol_rho modified to match energy
+  convergence criterion.
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     2
+          No. of electrons :     6
+           Alpha electrons :     3
+            Beta electrons :     3
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       gga_x_mpw91  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          li                  1.45       70          24.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:         -14.86401107
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -14.802333
+ 1-e energy   =     -22.837773
+ 2-e energy   =       6.311711
+ HOMO         =      -0.161183
+ LUMO         =      -0.022466
+ 
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 a2u         9 eg         10 eg      
+    11 a1g        12 eu         13 eu      
+ 
+   Time after variat. SCF:      0.2
+   Time prior to 1st pass:      0.2
+
+ Integral file          = ./li2freq.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      4        Max. records in file   = 185272
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.512D+04 #integrals = 1.160D+05 #direct =  0.0% #cached =100.0%
+
+
+ Grid_pts file          = ./li2freq.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =    988041
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.65            12645644
+          Stack Space remaining (MW):       13.11            13106828
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -14.8532899717 -1.66D+01  1.95D-02  2.28D-02     0.3
+ d= 0,ls=0.0,diis     2    -14.8557607473 -2.47D-03  1.57D-03  2.88D-04     0.4
+ d= 0,ls=0.0,diis     3    -14.8557456024  1.51D-05  9.67D-04  2.54D-04     0.4
+ d= 0,ls=0.0,diis     4    -14.8559673223 -2.22D-04  6.14D-05  1.97D-06     0.4
+ d= 0,ls=0.0,diis     5    -14.8559680974 -7.75D-07  9.24D-06  4.13D-09     0.4
+ d= 0,ls=0.0,diis     6    -14.8559681009 -3.44D-09  1.15D-07  1.27D-12     0.4
+ d= 0,ls=0.0,diis     7    -14.8559681009 -1.01D-12  2.32D-08  2.70D-14     0.5
+
+
+         Total DFT energy =      -14.855968100866
+      One electron energy =      -22.991388626448
+           Coulomb energy =        9.945353472057
+    Exchange-Corr. energy =       -3.533662295071
+ Nuclear repulsion energy =        1.723729348596
+
+ Numeric. integr. density =        6.000000017158
+
+     Total iterative time =      0.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               2.0          2.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          1.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+ 
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.847557D+00  Symmetry=a1g
+              MO Center=  0.0D+00,  0.0D+00,  1.2D-16, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.436602  1 Li s                 24      0.436602  2 Li s          
+     2      0.296556  1 Li s                 25      0.296556  2 Li s          
+     6      0.036670  1 Li s                 29      0.036670  2 Li s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.847344D+00  Symmetry=a2u
+              MO Center=  0.0D+00,  0.0D+00, -3.7D-16, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.437637  1 Li s                 24     -0.437637  2 Li s          
+     2      0.292405  1 Li s                 25     -0.292405  2 Li s          
+    14      0.213340  1 Li s                 37     -0.213340  2 Li s          
+    10     -0.129137  1 Li s                 33      0.129137  2 Li s          
+     6      0.083816  1 Li s                 29     -0.083816  2 Li s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-9.863056D-02  Symmetry=a1g
+              MO Center= -1.6D-15,  2.3D-15,  7.9D-15, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.326910  1 Li s                 29      0.326910  2 Li s          
+    10      0.209653  1 Li s                 33      0.209653  2 Li s          
+     2     -0.104484  1 Li s                 25     -0.104484  2 Li s          
+     1     -0.087182  1 Li s                 24     -0.087182  2 Li s          
+     9      0.055463  1 Li pz                32     -0.055463  2 Li pz         
+ 
+ Vector    4  Occ=0.000000D+00  E=-5.232952D-02  Symmetry=a2u
+              MO Center= -2.3D-14,  2.8D-14, -3.6D-14, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.083355  1 Li s                 37     -1.083355  2 Li s          
+     6      0.298847  1 Li s                 29     -0.298847  2 Li s          
+    13     -0.216274  1 Li pz                36     -0.216274  2 Li pz         
+    17      0.196761  1 Li pz                40      0.196761  2 Li pz         
+    10      0.161402  1 Li s                 33     -0.161402  2 Li s          
+ 
+ Vector    5  Occ=0.000000D+00  E=-3.152820D-02  Symmetry=eu
+              MO Center= -3.0D-16,  9.5D-15,  2.0D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.242302  1 Li py                31      0.242302  2 Li py         
+    12      0.225060  1 Li py                35      0.225060  2 Li py         
+     4      0.117017  1 Li py                27      0.117017  2 Li py         
+    16      0.115118  1 Li py                39      0.115118  2 Li py         
+ 
+ Vector    6  Occ=0.000000D+00  E=-3.152820D-02  Symmetry=eu
+              MO Center= -2.9D-15, -3.4D-16, -3.6D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.242302  1 Li px                30      0.242302  2 Li px         
+    11      0.225060  1 Li px                34      0.225060  2 Li px         
+     3      0.117017  1 Li px                26      0.117017  2 Li px         
+    15      0.115118  1 Li px                38      0.115118  2 Li px         
+ 
+ Vector    7  Occ=0.000000D+00  E=-2.293631D-02  Symmetry=a1g
+              MO Center= -9.8D-16, -1.9D-15,  4.4D-14, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.305504  1 Li pz                36     -0.305504  2 Li pz         
+    14     -0.273192  1 Li s                 37     -0.273192  2 Li s          
+     9      0.247933  1 Li pz                32     -0.247933  2 Li pz         
+    17      0.182748  1 Li pz                40     -0.182748  2 Li pz         
+     5      0.142157  1 Li pz                28     -0.142157  2 Li pz         
+ 
+ Vector    8  Occ=0.000000D+00  E= 2.732064D-03  Symmetry=a1g
+              MO Center=  1.4D-13, -1.4D-13,  5.6D-14, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.803191  1 Li s                 33      0.803191  2 Li s          
+    14     -0.778014  1 Li s                 37     -0.778014  2 Li s          
+    17     -0.396665  1 Li pz                40      0.396665  2 Li pz         
+    13     -0.330445  1 Li pz                36      0.330445  2 Li pz         
+     9     -0.112582  1 Li pz                32      0.112582  2 Li pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 3.491708D-03  Symmetry=eg
+              MO Center=  1.5D-13, -2.5D-13,  2.9D-14, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.288347  1 Li py                39     -1.288347  2 Li py         
+    15     -0.787466  1 Li px                38      0.787466  2 Li px         
+    12      0.401111  1 Li py                35     -0.401111  2 Li py         
+    11     -0.245168  1 Li px                34      0.245168  2 Li px         
+     8      0.110218  1 Li py                31     -0.110218  2 Li py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 3.491708D-03  Symmetry=eg
+              MO Center=  4.7D-14,  2.9D-14,  1.1D-14, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.288347  1 Li px                38     -1.288347  2 Li px         
+    16      0.787466  1 Li py                39     -0.787466  2 Li py         
+    11      0.401111  1 Li px                34     -0.401111  2 Li px         
+    12      0.245168  1 Li py                35     -0.245168  2 Li py         
+     7      0.110218  1 Li px                30     -0.110218  2 Li px         
+ 
+ Vector   11  Occ=0.000000D+00  E= 5.374333D-03  Symmetry=a2u
+              MO Center= -1.8D-13,  1.9D-13,  6.3D-14, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     10.714872  1 Li s                 37    -10.714872  2 Li s          
+    17      3.113858  1 Li pz                40      3.113858  2 Li pz         
+    10      0.695922  1 Li s                 33     -0.695922  2 Li s          
+     6      0.165637  1 Li s                 29     -0.165637  2 Li s          
+    13      0.107980  1 Li pz                36      0.107980  2 Li pz         
+ 
+ Vector   12  Occ=0.000000D+00  E= 9.083324D-03  Symmetry=eu
+              MO Center= -1.2D-13,  1.4D-13, -1.8D-14, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.464557  1 Li py                39      0.464557  2 Li py         
+    15     -0.403264  1 Li px                38     -0.403264  2 Li px         
+    12     -0.213539  1 Li py                35     -0.213539  2 Li py         
+    11      0.185365  1 Li px                34      0.185365  2 Li px         
+     8     -0.114597  1 Li py                31     -0.114597  2 Li py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 9.083324D-03  Symmetry=eu
+              MO Center= -1.2D-14, -1.0D-14, -2.1D-14, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.464557  1 Li px                38      0.464557  2 Li px         
+    16      0.403264  1 Li py                39      0.403264  2 Li py         
+    11     -0.213539  1 Li px                34     -0.213539  2 Li px         
+    12     -0.185365  1 Li py                35     -0.185365  2 Li py         
+     7     -0.114597  1 Li px                30     -0.114597  2 Li px         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.364687D-02  Symmetry=a1g
+              MO Center=  2.4D-15, -2.4D-15,  3.8D-14, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.736430  1 Li pz                40     -1.736430  2 Li pz         
+    14     -0.312187  1 Li s                 37     -0.312187  2 Li s          
+     9     -0.163807  1 Li pz                32      0.163807  2 Li pz         
+    13     -0.143003  1 Li pz                36      0.143003  2 Li pz         
+    10     -0.090891  1 Li s                 33     -0.090891  2 Li s          
+ 
+ Vector   15  Occ=0.000000D+00  E= 2.544268D-02  Symmetry=a2u
+              MO Center= -1.8D-14,  4.0D-14, -6.4D-13, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     63.776419  1 Li s                 37    -63.776419  2 Li s          
+    17     14.546631  1 Li pz                40     14.546631  2 Li pz         
+    13      0.841740  1 Li pz                36      0.841740  2 Li pz         
+    10      0.377122  1 Li s                 33     -0.377122  2 Li s          
+     6     -0.061660  1 Li s                 29      0.061660  2 Li s          
+ 
+ Vector   16  Occ=0.000000D+00  E= 3.063023D-02  Symmetry=eg
+              MO Center= -1.2D-14, -7.9D-15,  4.5D-15, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.810698  1 Li px                38     -1.810698  2 Li px         
+    16      1.233757  1 Li py                39     -1.233757  2 Li py         
+    11     -0.899593  1 Li px                34      0.899593  2 Li px         
+    12     -0.612957  1 Li py                35      0.612957  2 Li py         
+     7     -0.158946  1 Li px                30      0.158946  2 Li px         
+ 
+ Vector   17  Occ=0.000000D+00  E= 3.063023D-02  Symmetry=eg
+              MO Center=  2.1D-14, -3.1D-14, -3.9D-15, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.810698  1 Li py                39     -1.810698  2 Li py         
+    15     -1.233757  1 Li px                38      1.233757  2 Li px         
+    12     -0.899593  1 Li py                35      0.899593  2 Li py         
+    11      0.612957  1 Li px                34     -0.612957  2 Li px         
+     8     -0.158946  1 Li py                31      0.158946  2 Li py         
+ 
+ Vector   18  Occ=0.000000D+00  E= 5.525493D-02  Symmetry=a2u
+              MO Center=  8.4D-15,  5.6D-15, -1.6D-14, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      9.034766  1 Li s                 33     -9.034766  2 Li s          
+    14     -7.877880  1 Li s                 37      7.877880  2 Li s          
+    13      4.840748  1 Li pz                36      4.840748  2 Li pz         
+    17     -2.356097  1 Li pz                40     -2.356097  2 Li pz         
+     9     -0.220944  1 Li pz                32     -0.220944  2 Li pz         
+ 
+ Vector   19  Occ=0.000000D+00  E= 7.559762D-02  Symmetry=a1g
+              MO Center=  2.4D-16,  3.0D-16,  4.4D-13, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.567317  1 Li pz                36     -1.567317  2 Li pz         
+    17     -1.241563  1 Li pz                40      1.241563  2 Li pz         
+     9     -0.641020  1 Li pz                32      0.641020  2 Li pz         
+     6     -0.475373  1 Li s                 29     -0.475373  2 Li s          
+    10      0.247650  1 Li s                 33      0.247650  2 Li s          
+ 
+ Vector   20  Occ=0.000000D+00  E= 8.504333D-02  Symmetry=eu
+              MO Center=  9.1D-22,  1.3D-21,  3.2D-16, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.933922  1 Li py                35      0.933922  2 Li py         
+     8     -0.704320  1 Li py                31     -0.704320  2 Li py         
+    11      0.665431  1 Li px                34      0.665431  2 Li px         
+     7     -0.501837  1 Li px                30     -0.501837  2 Li px         
+    16     -0.367990  1 Li py                39     -0.367990  2 Li py         
+ 
+ Vector   21  Occ=0.000000D+00  E= 8.504333D-02  Symmetry=eu
+              MO Center=  1.9D-17,  7.8D-17,  2.3D-15, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.933922  1 Li px                34      0.933922  2 Li px         
+     7     -0.704320  1 Li px                30     -0.704320  2 Li px         
+    12     -0.665431  1 Li py                35     -0.665431  2 Li py         
+     8      0.501837  1 Li py                31      0.501837  2 Li py         
+    15     -0.367990  1 Li px                38     -0.367990  2 Li px         
+ 
+ Vector   22  Occ=0.000000D+00  E= 8.839403D-02  Symmetry=a1g
+              MO Center= -2.9D-16,  1.0D-15,  5.5D-13, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.138703  1 Li s                 33      2.138703  2 Li s          
+     6     -1.877029  1 Li s                 29     -1.877029  2 Li s          
+    14     -0.697095  1 Li s                 37     -0.697095  2 Li s          
+     9      0.371882  1 Li pz                32     -0.371882  2 Li pz         
+    13     -0.315042  1 Li pz                36      0.315042  2 Li pz         
+ 
+ Vector   23  Occ=0.000000D+00  E= 1.085313D-01  Symmetry=eg
+              MO Center= -2.5D-16, -4.4D-15, -6.9D-15, r^2= 2.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.019942  1 Li py                35     -2.019942  2 Li py         
+    16     -1.306853  1 Li py                39      1.306853  2 Li py         
+     8     -1.157877  1 Li py                31      1.157877  2 Li py         
+     4     -0.150207  1 Li py                27      0.150207  2 Li py         
+    11      0.117280  1 Li px                34     -0.117280  2 Li px         
+ 
+ Vector   24  Occ=0.000000D+00  E= 1.085313D-01  Symmetry=eg
+              MO Center=  1.0D-14, -5.4D-16,  2.8D-15, r^2= 2.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      2.019942  1 Li px                34     -2.019942  2 Li px         
+    15     -1.306853  1 Li px                38      1.306853  2 Li px         
+     7     -1.157877  1 Li px                30      1.157877  2 Li px         
+     3     -0.150207  1 Li px                26      0.150207  2 Li px         
+    12     -0.117280  1 Li py                35      0.117280  2 Li py         
+ 
+ Vector   25  Occ=0.000000D+00  E= 1.110017D-01  Symmetry=a2u
+              MO Center= -1.0D-14, -1.8D-17, -7.7D-13, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     31.609493  1 Li s                 37    -31.609493  2 Li s          
+    10     -7.997736  1 Li s                 33      7.997736  2 Li s          
+    17      6.928769  1 Li pz                40      6.928769  2 Li pz         
+    13     -1.736349  1 Li pz                36     -1.736349  2 Li pz         
+     6      1.357218  1 Li s                 29     -1.357218  2 Li s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 1.878363D-01  Symmetry=a2u
+              MO Center= -2.0D-16, -1.4D-16,  3.1D-15, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      7.638319  1 Li s                 14     -7.646089  1 Li s          
+    33     -7.638319  2 Li s                 37      7.646089  2 Li s          
+    13      3.604098  1 Li pz                36      3.604098  2 Li pz         
+     6     -2.632765  1 Li s                 29      2.632765  2 Li s          
+    17     -1.931617  1 Li pz                40     -1.931617  2 Li pz         
+ 
+ Vector   27  Occ=0.000000D+00  E= 3.803911D-01  Symmetry=a1g
+              MO Center= -1.1D-17,  1.0D-17, -3.7D-14, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.972817  1 Li pz                32     -0.972817  2 Li pz         
+    13     -0.906958  1 Li pz                36      0.906958  2 Li pz         
+     5     -0.682996  1 Li pz                28      0.682996  2 Li pz         
+    17      0.434965  1 Li pz                40     -0.434965  2 Li pz         
+    23     -0.393365  1 Li dzz               46     -0.393365  2 Li dzz        
+ 
+ Vector   28  Occ=0.000000D+00  E= 3.873902D-01  Symmetry=eu
+              MO Center= -4.5D-18, -1.1D-17,  2.3D-16, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.831043  1 Li dxz               43     -0.831043  2 Li dxz        
+    22     -0.713934  1 Li dyz               45      0.713934  2 Li dyz        
+     7     -0.152038  1 Li px                30     -0.152038  2 Li px         
+     8      0.130613  1 Li py                31      0.130613  2 Li py         
+    11      0.104976  1 Li px                34      0.104976  2 Li px         
+ 
+ Vector   29  Occ=0.000000D+00  E= 3.873902D-01  Symmetry=eu
+              MO Center=  7.6D-25,  8.9D-25,  4.9D-16, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.831043  1 Li dyz               45     -0.831043  2 Li dyz        
+    20      0.713934  1 Li dxz               43     -0.713934  2 Li dxz        
+     8     -0.152038  1 Li py                31     -0.152038  2 Li py         
+     7     -0.130613  1 Li px                30     -0.130613  2 Li px         
+    12      0.104976  1 Li py                35      0.104976  2 Li py         
+ 
+ Vector   30  Occ=0.000000D+00  E= 4.130337D-01  Symmetry=a2u
+              MO Center=  7.0D-18, -2.2D-17,  3.8D-14, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      7.480292  1 Li s                 37     -7.480292  2 Li s          
+     9     -2.071034  1 Li pz                32     -2.071034  2 Li pz         
+    17      1.508835  1 Li pz                40      1.508835  2 Li pz         
+    13      1.090280  1 Li pz                36      1.090280  2 Li pz         
+     5      0.824358  1 Li pz                28      0.824358  2 Li pz         
+ 
+ Vector   31  Occ=0.000000D+00  E= 4.202600D-01  Symmetry=b1g
+              MO Center= -4.6D-17, -6.0D-17, -4.5D-16, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.593259  1 Li dxx               21     -0.593259  1 Li dyy        
+    41      0.593259  2 Li dxx               44     -0.593259  2 Li dyy        
+ 
+ Vector   32  Occ=0.000000D+00  E= 4.202600D-01  Symmetry=b2g
+              MO Center=  6.2D-16,  5.5D-16, -1.9D-15, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.186519  1 Li dxy               42      1.186519  2 Li dxy        
+ 
+ Vector   33  Occ=0.000000D+00  E= 4.351794D-01  Symmetry=eu
+              MO Center=  1.4D-17, -2.5D-17,  9.8D-15, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.871867  1 Li px                30      0.871867  2 Li px         
+     3     -0.786351  1 Li px                26     -0.786351  2 Li px         
+    11     -0.523781  1 Li px                34     -0.523781  2 Li px         
+     8     -0.498818  1 Li py                31     -0.498818  2 Li py         
+     4      0.449892  1 Li py                27      0.449892  2 Li py         
+ 
+ Vector   34  Occ=0.000000D+00  E= 4.351794D-01  Symmetry=eu
+              MO Center= -6.5D-16, -3.7D-16,  3.8D-16, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.871867  1 Li py                31      0.871867  2 Li py         
+     4     -0.786351  1 Li py                27     -0.786351  2 Li py         
+    12     -0.523781  1 Li py                35     -0.523781  2 Li py         
+     7      0.498818  1 Li px                30      0.498818  2 Li px         
+     3     -0.449892  1 Li px                26     -0.449892  2 Li px         
+ 
+ Vector   35  Occ=0.000000D+00  E= 4.372682D-01  Symmetry=eg
+              MO Center=  8.7D-23, -8.0D-23, -1.4D-15, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.005888  1 Li py                31     -1.005888  2 Li py         
+     7     -0.841375  1 Li px                12     -0.844012  1 Li py         
+    30      0.841375  2 Li px                35      0.844012  2 Li py         
+    11      0.705975  1 Li px                34     -0.705975  2 Li px         
+     4     -0.691416  1 Li py                27      0.691416  2 Li py         
+ 
+ Vector   36  Occ=0.000000D+00  E= 4.372682D-01  Symmetry=eg
+              MO Center= -4.6D-18,  7.9D-18, -8.1D-15, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.005888  1 Li px                30     -1.005888  2 Li px         
+     8      0.841375  1 Li py                11     -0.844012  1 Li px         
+    31     -0.841375  2 Li py                34      0.844012  2 Li px         
+    12     -0.705975  1 Li py                35      0.705975  2 Li py         
+     3     -0.691416  1 Li px                26      0.691416  2 Li px         
+ 
+ Vector   37  Occ=0.000000D+00  E= 4.867627D-01  Symmetry=b2u
+              MO Center=  1.2D-16,  2.5D-17,  1.6D-16, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.633460  1 Li dxx               21     -0.633460  1 Li dyy        
+    41     -0.633460  2 Li dxx               44      0.633460  2 Li dyy        
+ 
+ Vector   38  Occ=0.000000D+00  E= 4.867627D-01  Symmetry=b1u
+              MO Center= -8.9D-17, -1.0D-16,  2.2D-15, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.266921  1 Li dxy               42     -1.266921  2 Li dxy        
+ 
+ Vector   39  Occ=0.000000D+00  E= 5.674987D-01  Symmetry=a1g
+              MO Center= -1.5D-17,  3.7D-18, -5.2D-15, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.288918  1 Li s                 29      1.288918  2 Li s          
+    10     -0.805846  1 Li s                 33     -0.805846  2 Li s          
+    23     -0.798534  1 Li dzz               46     -0.798534  2 Li dzz        
+     9     -0.682481  1 Li pz                32      0.682481  2 Li pz         
+     5      0.661950  1 Li pz                28     -0.661950  2 Li pz         
+ 
+ Vector   40  Occ=0.000000D+00  E= 6.248318D-01  Symmetry=eg
+              MO Center=  2.3D-20,  5.2D-20, -2.2D-16, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.404647  1 Li dxz               43      1.404647  2 Li dxz        
+    22      0.632381  1 Li dyz               45      0.632381  2 Li dyz        
+     7      0.474567  1 Li px                30     -0.474567  2 Li px         
+     8      0.213653  1 Li py                31     -0.213653  2 Li py         
+    11     -0.209967  1 Li px                34      0.209967  2 Li px         
+ 
+ Vector   41  Occ=0.000000D+00  E= 6.248318D-01  Symmetry=eg
+              MO Center= -1.1D-19,  4.8D-20, -4.1D-16, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.404647  1 Li dyz               45      1.404647  2 Li dyz        
+    20     -0.632381  1 Li dxz               43     -0.632381  2 Li dxz        
+     8      0.474567  1 Li py                31     -0.474567  2 Li py         
+     7     -0.213653  1 Li px                30      0.213653  2 Li px         
+    12     -0.209967  1 Li py                35      0.209967  2 Li py         
+ 
+ Vector   42  Occ=0.000000D+00  E= 7.721397D-01  Symmetry=a2u
+              MO Center= -1.3D-19, -3.6D-19,  2.7D-15, r^2= 6.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      7.741802  1 Li s                 37     -7.741802  2 Li s          
+    10     -2.178107  1 Li s                 33      2.178107  2 Li s          
+    23     -1.692815  1 Li dzz               46      1.692815  2 Li dzz        
+    17      1.666339  1 Li pz                40      1.666339  2 Li pz         
+     9     -1.273851  1 Li pz                32     -1.273851  2 Li pz         
+ 
+ Vector   43  Occ=0.000000D+00  E= 8.268639D-01  Symmetry=a1g
+              MO Center= -1.7D-17, -7.3D-18,  2.8D-14, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      5.033674  1 Li s                 29      5.033674  2 Li s          
+    10     -2.082783  1 Li s                 33     -2.082783  2 Li s          
+    18     -1.682796  1 Li dxx               21     -1.682796  1 Li dyy        
+    41     -1.682796  2 Li dxx               44     -1.682796  2 Li dyy        
+    23     -1.325110  1 Li dzz               46     -1.325110  2 Li dzz        
+ 
+ Vector   44  Occ=0.000000D+00  E= 1.013152D+00  Symmetry=a2u
+              MO Center=  5.6D-19, -2.5D-19, -9.8D-14, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     15.563216  1 Li s                 37    -15.563216  2 Li s          
+    10     -9.372866  1 Li s                 33      9.372866  2 Li s          
+     6      8.213938  1 Li s                 29     -8.213938  2 Li s          
+    17      3.505979  1 Li pz                40      3.505979  2 Li pz         
+    13     -3.028636  1 Li pz                36     -3.028636  2 Li pz         
+ 
+ Vector   45  Occ=0.000000D+00  E= 3.577901D+00  Symmetry=a1g
+              MO Center= -5.5D-19, -7.6D-20, -2.9D-14, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -1.622148  1 Li s                 29     -1.622148  2 Li s          
+     2      1.528769  1 Li s                 25      1.528769  2 Li s          
+     1     -1.221966  1 Li s                 24     -1.221966  2 Li s          
+    10      0.831021  1 Li s                 33      0.831021  2 Li s          
+    18      0.388465  1 Li dxx               21      0.388465  1 Li dyy        
+ 
+ Vector   46  Occ=0.000000D+00  E= 3.920006D+00  Symmetry=a2u
+              MO Center=  4.4D-18,  2.1D-18,  2.1D-14, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      9.617928  1 Li s                 37     -9.617928  2 Li s          
+    10     -5.762730  1 Li s                 33      5.762730  2 Li s          
+     6      4.141757  1 Li s                 29     -4.141757  2 Li s          
+    17      2.190478  1 Li pz                40      2.190478  2 Li pz         
+    13     -1.998549  1 Li pz                36     -1.998549  2 Li pz         
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          95.632707489389           0.000000000000           0.000000000000
+           0.000000000000          95.632707489389           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -3.000000     -3.000000      6.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1      0.000000      0.000000      0.000000      0.000000
+ 
+     2   2 0 0    -12.453375     -6.226687     -6.226687      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0    -12.453375     -6.226687     -6.226687      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -3.744163    -22.318071    -22.318071     40.891979
+ 
+
+ Parallel integral file used       3 records with       0 large values
+
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     2
+          No. of electrons :     6
+           Alpha electrons :     3
+            Beta electrons :     3
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       gga_x_mpw91  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          li                  1.45       70          24.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 li      0.000000   0.000000  -2.610619    0.000000   0.000000   0.000912
+   2 li      0.000000   0.000000   2.610619    0.000000   0.000000  -0.000912
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.12   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.12   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@    0     -14.85596810  0.0D+00  0.00091  0.00091  0.00000  0.00000      0.6
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       2.76296   -0.00091
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ li                         6-311+G*                10       23   5s4p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        11
+        a1u         0
+        a2g         0
+        a2u        11
+        b1g         1
+        b1u         1
+        b2g         1
+        b2u         1
+        eg         10
+        eu         10
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     2
+          No. of electrons :     6
+           Alpha electrons :     3
+            Beta electrons :     3
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       gga_x_mpw91  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          li                  1.45       70          24.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 a1g         9 eg         10 eg      
+    11 a2u        12 eu         13 eu      
+ 
+   Time after variat. SCF:      0.7
+   Time prior to 1st pass:      0.7
+
+ Integral file          = ./li2freq.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      4        Max. records in file   = 185272
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.512D+04 #integrals = 1.160D+05 #direct =  0.0% #cached =100.0%
+
+
+ Grid_pts file          = ./li2freq.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =    988041
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.65            12645644
+          Stack Space remaining (MW):       13.11            13106828
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -14.8559720866 -1.66D+01  5.10D-05  1.92D-07     0.8
+ d= 0,ls=0.0,diis     2    -14.8559721090 -2.23D-08  1.17D-05  1.60D-08     0.8
+ d= 0,ls=0.0,diis     3    -14.8559721139 -4.88D-09  5.64D-06  9.27D-09     0.8
+ d= 0,ls=0.0,diis     4    -14.8559721218 -7.93D-09  2.13D-07  2.41D-11     0.8
+ d= 0,ls=0.0,diis     5    -14.8559721218 -7.15D-12  1.19D-08  4.85D-14     0.8
+
+
+         Total DFT energy =      -14.855972121799
+      One electron energy =      -22.988307751600
+           Coulomb energy =        9.943678476079
+    Exchange-Corr. energy =       -3.533566830324
+ Nuclear repulsion energy =        1.722223984045
+
+ Numeric. integr. density =        6.000000017238
+
+     Total iterative time =      0.2s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               2.0          2.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          1.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+ 
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.847599D+00  Symmetry=a1g
+              MO Center=  3.9D-28,  3.7D-28, -7.2D-12, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.436604  1 Li s                 24      0.436604  2 Li s          
+     2      0.296559  1 Li s                 25      0.296559  2 Li s          
+     6      0.036671  1 Li s                 29      0.036671  2 Li s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.847389D+00  Symmetry=a2u
+              MO Center= -4.6D-41, -3.2D-41,  7.2D-12, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.437637  1 Li s                 24     -0.437637  2 Li s          
+     2      0.292407  1 Li s                 25     -0.292407  2 Li s          
+    14      0.212833  1 Li s                 37     -0.212833  2 Li s          
+    10     -0.128825  1 Li s                 33      0.128825  2 Li s          
+     6      0.083702  1 Li s                 29     -0.083702  2 Li s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-9.861566D-02  Symmetry=a1g
+              MO Center= -4.2D-43, -4.0D-43,  3.9D-17, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.326993  1 Li s                 29      0.326993  2 Li s          
+    10      0.209707  1 Li s                 33      0.209707  2 Li s          
+     2     -0.104442  1 Li s                 25     -0.104442  2 Li s          
+     1     -0.087149  1 Li s                 24     -0.087149  2 Li s          
+     9      0.055418  1 Li pz                32     -0.055418  2 Li pz         
+ 
+ Vector    4  Occ=0.000000D+00  E=-5.236254D-02  Symmetry=a2u
+              MO Center= -1.8D-14, -1.7D-14, -5.2D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.080090  1 Li s                 37     -1.080090  2 Li s          
+     6      0.298991  1 Li s                 29     -0.298991  2 Li s          
+    13     -0.215918  1 Li pz                36     -0.215918  2 Li pz         
+    17      0.196275  1 Li pz                40      0.196275  2 Li pz         
+    10      0.162083  1 Li s                 33     -0.162083  2 Li s          
+ 
+ Vector    5  Occ=0.000000D+00  E=-3.151361D-02  Symmetry=eu
+              MO Center=  5.4D-15,  3.8D-15,  3.2D-14, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.198491  1 Li px                30      0.198491  2 Li px         
+    11      0.184450  1 Li px                34      0.184450  2 Li px         
+     8      0.139109  1 Li py                31      0.139109  2 Li py         
+    12      0.129269  1 Li py                35      0.129269  2 Li py         
+     3      0.095837  1 Li px                26      0.095837  2 Li px         
+ 
+ Vector    6  Occ=0.000000D+00  E=-3.151361D-02  Symmetry=eu
+              MO Center= -1.1D-14,  1.5D-14,  1.6D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.198491  1 Li py                31      0.198491  2 Li py         
+    12      0.184450  1 Li py                35      0.184450  2 Li py         
+     7     -0.139109  1 Li px                30     -0.139109  2 Li px         
+    11     -0.129269  1 Li px                34     -0.129269  2 Li px         
+     4      0.095837  1 Li py                27      0.095837  2 Li py         
+ 
+ Vector    7  Occ=0.000000D+00  E=-2.295282D-02  Symmetry=a1g
+              MO Center=  2.2D-14, -2.9D-14,  2.5D-14, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.305448  1 Li pz                36     -0.305448  2 Li pz         
+    14     -0.272904  1 Li s                 37     -0.272904  2 Li s          
+     9      0.248014  1 Li pz                32     -0.248014  2 Li pz         
+    17      0.182681  1 Li pz                40     -0.182681  2 Li pz         
+     5      0.142136  1 Li pz                28     -0.142136  2 Li pz         
+ 
+ Vector    8  Occ=0.000000D+00  E= 2.719191D-03  Symmetry=a1g
+              MO Center= -6.6D-14, -1.1D-13, -1.9D-13, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.803008  1 Li s                 33      0.803008  2 Li s          
+    14     -0.778262  1 Li s                 37     -0.778262  2 Li s          
+    17     -0.395619  1 Li pz                40      0.395619  2 Li pz         
+    13     -0.329880  1 Li pz                36      0.329880  2 Li pz         
+     9     -0.112550  1 Li pz                32      0.112550  2 Li pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 3.473398D-03  Symmetry=eg
+              MO Center=  1.9D-13,  4.5D-13, -5.6D-14, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.389200  1 Li py                39     -1.389200  2 Li py         
+    15      0.586009  1 Li px                38     -0.586009  2 Li px         
+    12      0.433070  1 Li py                35     -0.433070  2 Li py         
+    11      0.182683  1 Li px                34     -0.182683  2 Li px         
+     8      0.119177  1 Li py                31     -0.119177  2 Li py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 3.473398D-03  Symmetry=eg
+              MO Center=  2.3D-13, -9.7D-14,  1.0D-13, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.389200  1 Li px                38     -1.389200  2 Li px         
+    16     -0.586009  1 Li py                39      0.586009  2 Li py         
+    11      0.433070  1 Li px                34     -0.433070  2 Li px         
+    12     -0.182683  1 Li py                35      0.182683  2 Li py         
+     7      0.119177  1 Li px                30     -0.119177  2 Li px         
+ 
+ Vector   11  Occ=0.000000D+00  E= 5.364877D-03  Symmetry=a2u
+              MO Center= -4.0D-13, -3.4D-13,  1.7D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     10.675749  1 Li s                 37    -10.675749  2 Li s          
+    17      3.107170  1 Li pz                40      3.107170  2 Li pz         
+    10      0.695757  1 Li s                 33     -0.695757  2 Li s          
+     6      0.165629  1 Li s                 29     -0.165629  2 Li s          
+    13      0.108123  1 Li pz                36      0.108123  2 Li pz         
+ 
+ Vector   12  Occ=0.000000D+00  E= 9.084925D-03  Symmetry=eu
+              MO Center=  4.0D-14, -3.9D-15, -5.5D-14, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.612530  1 Li px                38      0.612530  2 Li px         
+    11     -0.281812  1 Li px                34     -0.281812  2 Li px         
+     7     -0.151059  1 Li px                30     -0.151059  2 Li px         
+     3     -0.077111  1 Li px                26     -0.077111  2 Li px         
+    16     -0.057886  1 Li py                39     -0.057886  2 Li py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 9.084925D-03  Symmetry=eu
+              MO Center=  1.2D-14,  1.2D-13, -2.2D-14, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.612530  1 Li py                39      0.612530  2 Li py         
+    12     -0.281812  1 Li py                35     -0.281812  2 Li py         
+     8     -0.151059  1 Li py                31     -0.151059  2 Li py         
+     4     -0.077111  1 Li py                27     -0.077111  2 Li py         
+    15      0.057886  1 Li px                38      0.057886  2 Li px         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.364102D-02  Symmetry=a1g
+              MO Center= -3.5D-16,  5.6D-16,  3.0D-14, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.735302  1 Li pz                40     -1.735302  2 Li pz         
+    14     -0.311846  1 Li s                 37     -0.311846  2 Li s          
+     9     -0.163761  1 Li pz                32      0.163761  2 Li pz         
+    13     -0.142914  1 Li pz                36      0.142914  2 Li pz         
+    10     -0.091380  1 Li s                 33     -0.091380  2 Li s          
+ 
+ Vector   15  Occ=0.000000D+00  E= 2.543585D-02  Symmetry=a2u
+              MO Center= -3.2D-13,  9.8D-14, -2.8D-13, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     63.610201  1 Li s                 37    -63.610201  2 Li s          
+    17     14.521720  1 Li pz                40     14.521720  2 Li pz         
+    13      0.840834  1 Li pz                36      0.840834  2 Li pz         
+    10      0.374061  1 Li s                 33     -0.374061  2 Li s          
+     6     -0.061394  1 Li s                 29      0.061394  2 Li s          
+ 
+ Vector   16  Occ=0.000000D+00  E= 3.060352D-02  Symmetry=eg
+              MO Center=  3.9D-13, -1.3D-13, -3.9D-15, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.076975  1 Li px                38     -2.076975  2 Li px         
+    11     -1.031035  1 Li px                34      1.031035  2 Li px         
+    16     -0.693667  1 Li py                39      0.693667  2 Li py         
+    12      0.344345  1 Li py                35     -0.344345  2 Li py         
+     7     -0.182531  1 Li px                30      0.182531  2 Li px         
+ 
+ Vector   17  Occ=0.000000D+00  E= 3.060352D-02  Symmetry=eg
+              MO Center=  4.8D-15,  1.4D-14, -3.0D-15, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.076975  1 Li py                39     -2.076975  2 Li py         
+    12     -1.031035  1 Li py                35      1.031035  2 Li py         
+    15      0.693667  1 Li px                38     -0.693667  2 Li px         
+    11     -0.344345  1 Li px                34      0.344345  2 Li px         
+     8     -0.182531  1 Li py                31      0.182531  2 Li py         
+ 
+ Vector   18  Occ=0.000000D+00  E= 5.523686D-02  Symmetry=a2u
+              MO Center= -7.2D-14,  2.0D-14, -2.7D-14, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      9.008107  1 Li s                 33     -9.008107  2 Li s          
+    14     -7.873662  1 Li s                 37      7.873662  2 Li s          
+    13      4.832721  1 Li pz                36      4.832721  2 Li pz         
+    17     -2.356751  1 Li pz                40     -2.356751  2 Li pz         
+     9     -0.220275  1 Li pz                32     -0.220275  2 Li pz         
+ 
+ Vector   19  Occ=0.000000D+00  E= 7.560561D-02  Symmetry=a1g
+              MO Center= -1.1D-15,  1.2D-15, -2.6D-13, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.566920  1 Li pz                36     -1.566920  2 Li pz         
+    17     -1.240527  1 Li pz                40      1.240527  2 Li pz         
+     9     -0.641600  1 Li pz                32      0.641600  2 Li pz         
+     6     -0.474316  1 Li s                 29     -0.474316  2 Li s          
+    10      0.246481  1 Li s                 33      0.246481  2 Li s          
+ 
+ Vector   20  Occ=0.000000D+00  E= 8.506545D-02  Symmetry=eu
+              MO Center=  5.7D-22, -6.0D-22,  1.2D-15, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12     -0.834244  1 Li py                35     -0.834244  2 Li py         
+    11      0.787049  1 Li px                34      0.787049  2 Li px         
+     8      0.629312  1 Li py                31      0.629312  2 Li py         
+     7     -0.593710  1 Li px                30     -0.593710  2 Li px         
+    16      0.328638  1 Li py                39      0.328638  2 Li py         
+ 
+ Vector   21  Occ=0.000000D+00  E= 8.506545D-02  Symmetry=eu
+              MO Center=  9.9D-17,  7.2D-17,  8.7D-15, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.834244  1 Li px                34      0.834244  2 Li px         
+    12      0.787049  1 Li py                35      0.787049  2 Li py         
+     7     -0.629312  1 Li px                30     -0.629312  2 Li px         
+     8     -0.593710  1 Li py                31     -0.593710  2 Li py         
+    15     -0.328638  1 Li px                38     -0.328638  2 Li px         
+ 
+ Vector   22  Occ=0.000000D+00  E= 8.838399D-02  Symmetry=a1g
+              MO Center= -7.7D-16,  3.0D-16,  1.9D-13, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.139055  1 Li s                 33      2.139055  2 Li s          
+     6     -1.877442  1 Li s                 29     -1.877442  2 Li s          
+    14     -0.697131  1 Li s                 37     -0.697131  2 Li s          
+     9      0.370909  1 Li pz                32     -0.370909  2 Li pz         
+    13     -0.313926  1 Li pz                36      0.313926  2 Li pz         
+ 
+ Vector   23  Occ=0.000000D+00  E= 1.084931D-01  Symmetry=eg
+              MO Center= -3.4D-16, -3.9D-17, -7.1D-15, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      2.020560  1 Li px                34     -2.020560  2 Li px         
+    15     -1.307282  1 Li px                38      1.307282  2 Li px         
+     7     -1.158077  1 Li px                30      1.158077  2 Li px         
+     3     -0.150320  1 Li px                26      0.150320  2 Li px         
+    12      0.087274  1 Li py                35     -0.087274  2 Li py         
+ 
+ Vector   24  Occ=0.000000D+00  E= 1.084931D-01  Symmetry=eg
+              MO Center=  1.3D-16, -9.3D-16, -6.8D-16, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.020560  1 Li py                35     -2.020560  2 Li py         
+    16     -1.307282  1 Li py                39      1.307282  2 Li py         
+     8     -1.158077  1 Li py                31      1.158077  2 Li py         
+     4     -0.150320  1 Li py                27      0.150320  2 Li py         
+    11     -0.087274  1 Li px                34      0.087274  2 Li px         
+ 
+ Vector   25  Occ=0.000000D+00  E= 1.109838D-01  Symmetry=a2u
+              MO Center=  1.5D-15, -6.1D-16, -3.1D-13, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     31.524926  1 Li s                 37    -31.524926  2 Li s          
+    10     -7.978445  1 Li s                 33      7.978445  2 Li s          
+    17      6.915664  1 Li pz                40      6.915664  2 Li pz         
+    13     -1.730454  1 Li pz                36     -1.730454  2 Li pz         
+     6      1.358750  1 Li s                 29     -1.358750  2 Li s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 1.876637D-01  Symmetry=a2u
+              MO Center= -1.2D-16, -1.2D-16,  1.3D-14, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      7.625220  1 Li s                 14     -7.651588  1 Li s          
+    33     -7.625220  2 Li s                 37      7.651588  2 Li s          
+    13      3.600168  1 Li pz                36      3.600168  2 Li pz         
+     6     -2.627378  1 Li s                 29      2.627378  2 Li s          
+    17     -1.934272  1 Li pz                40     -1.934272  2 Li pz         
+ 
+ Vector   27  Occ=0.000000D+00  E= 3.805064D-01  Symmetry=a1g
+              MO Center= -3.0D-17,  1.5D-17, -4.2D-15, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.972124  1 Li pz                32     -0.972124  2 Li pz         
+    13     -0.906282  1 Li pz                36      0.906282  2 Li pz         
+     5     -0.682656  1 Li pz                28      0.682656  2 Li pz         
+    17      0.434630  1 Li pz                40     -0.434630  2 Li pz         
+    23     -0.394377  1 Li dzz               46     -0.394377  2 Li dzz        
+ 
+ Vector   28  Occ=0.000000D+00  E= 3.873287D-01  Symmetry=eu
+              MO Center= -2.1D-18, -1.4D-18,  6.1D-16, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.891164  1 Li dxz               43     -0.891164  2 Li dxz        
+    22     -0.637595  1 Li dyz               45      0.637595  2 Li dyz        
+     7     -0.160606  1 Li px                30     -0.160606  2 Li px         
+     8      0.114908  1 Li py                31      0.114908  2 Li py         
+    11      0.111010  1 Li px                34      0.111010  2 Li px         
+ 
+ Vector   29  Occ=0.000000D+00  E= 3.873287D-01  Symmetry=eu
+              MO Center=  1.4D-17,  1.1D-17,  1.8D-15, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.891164  1 Li dyz               45     -0.891164  2 Li dyz        
+    20      0.637595  1 Li dxz               43     -0.637595  2 Li dxz        
+     8     -0.160606  1 Li py                31     -0.160606  2 Li py         
+     7     -0.114908  1 Li px                30     -0.114908  2 Li px         
+    12      0.111010  1 Li py                35      0.111010  2 Li py         
+ 
+ Vector   30  Occ=0.000000D+00  E= 4.129904D-01  Symmetry=a2u
+              MO Center=  1.2D-16,  5.2D-17,  6.3D-15, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      7.448183  1 Li s                 37     -7.448183  2 Li s          
+     9     -2.069051  1 Li pz                32     -2.069051  2 Li pz         
+    17      1.502932  1 Li pz                40      1.502932  2 Li pz         
+    13      1.092180  1 Li pz                36      1.092180  2 Li pz         
+     5      0.825098  1 Li pz                28      0.825098  2 Li pz         
+ 
+ Vector   31  Occ=0.000000D+00  E= 4.203548D-01  Symmetry=b1g
+              MO Center=  2.0D-17,  5.3D-18, -1.6D-16, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.593346  1 Li dxx               21     -0.593346  1 Li dyy        
+    41      0.593346  2 Li dxx               44     -0.593346  2 Li dyy        
+ 
+ Vector   32  Occ=0.000000D+00  E= 4.203548D-01  Symmetry=b2g
+              MO Center= -2.8D-16, -3.0D-16,  1.7D-15, r^2= 4.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.186692  1 Li dxy               42      1.186692  2 Li dxy        
+ 
+ Vector   33  Occ=0.000000D+00  E= 4.351690D-01  Symmetry=eu
+              MO Center=  1.5D-16,  2.3D-16,  5.4D-14, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.850653  1 Li px                30      0.850653  2 Li px         
+     3     -0.766698  1 Li px                26     -0.766698  2 Li px         
+     8      0.535352  1 Li py                31      0.535352  2 Li py         
+    11     -0.511061  1 Li px                34     -0.511061  2 Li px         
+     4     -0.482516  1 Li py                27     -0.482516  2 Li py         
+ 
+ Vector   34  Occ=0.000000D+00  E= 4.351690D-01  Symmetry=eu
+              MO Center=  5.4D-18, -3.4D-18,  8.4D-14, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.850653  1 Li py                31      0.850653  2 Li py         
+     4     -0.766698  1 Li py                27     -0.766698  2 Li py         
+     7     -0.535352  1 Li px                30     -0.535352  2 Li px         
+    12     -0.511061  1 Li py                35     -0.511061  2 Li py         
+     3      0.482516  1 Li px                26      0.482516  2 Li px         
+ 
+ Vector   35  Occ=0.000000D+00  E= 4.372389D-01  Symmetry=eg
+              MO Center= -1.5D-17, -1.8D-17, -2.6D-14, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.005463  1 Li py                31     -1.005463  2 Li py         
+     7      0.840945  1 Li px                12     -0.843619  1 Li py         
+    30     -0.840945  2 Li px                35      0.843619  2 Li py         
+    11     -0.705583  1 Li px                34      0.705583  2 Li px         
+     4     -0.691393  1 Li py                27      0.691393  2 Li py         
+ 
+ Vector   36  Occ=0.000000D+00  E= 4.372389D-01  Symmetry=eg
+              MO Center=  4.9D-16, -4.1D-16, -1.1D-13, r^2= 8.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.005463  1 Li px                30     -1.005463  2 Li px         
+     8     -0.840945  1 Li py                11     -0.843619  1 Li px         
+    31      0.840945  2 Li py                34      0.843619  2 Li px         
+    12      0.705583  1 Li py                35     -0.705583  2 Li py         
+     3     -0.691393  1 Li px                26      0.691393  2 Li px         
+ 
+ Vector   37  Occ=0.000000D+00  E= 4.866423D-01  Symmetry=b2u
+              MO Center=  1.1D-16, -1.6D-18,  1.1D-16, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.633355  1 Li dxx               21     -0.633355  1 Li dyy        
+    41     -0.633355  2 Li dxx               44      0.633355  2 Li dyy        
+ 
+ Vector   38  Occ=0.000000D+00  E= 4.866423D-01  Symmetry=b1u
+              MO Center= -1.3D-16,  3.6D-17, -1.9D-15, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.266710  1 Li dxy               42     -1.266710  2 Li dxy        
+ 
+ Vector   39  Occ=0.000000D+00  E= 5.671835D-01  Symmetry=a1g
+              MO Center=  1.2D-17,  3.3D-18,  7.1D-15, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.285569  1 Li s                 29      1.285569  2 Li s          
+    10     -0.804216  1 Li s                 33     -0.804216  2 Li s          
+    23     -0.797031  1 Li dzz               46     -0.797031  2 Li dzz        
+     9     -0.682590  1 Li pz                32      0.682590  2 Li pz         
+     5      0.662445  1 Li pz                28     -0.662445  2 Li pz         
+ 
+ Vector   40  Occ=0.000000D+00  E= 6.244763D-01  Symmetry=eg
+              MO Center=  4.0D-19, -1.6D-19, -4.4D-16, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.428649  1 Li dyz               45      1.428649  2 Li dyz        
+    20     -0.572561  1 Li dxz               43     -0.572561  2 Li dxz        
+     8      0.482599  1 Li py                31     -0.482599  2 Li py         
+    12     -0.213483  1 Li py                35      0.213483  2 Li py         
+     7     -0.193412  1 Li px                30      0.193412  2 Li px         
+ 
+ Vector   41  Occ=0.000000D+00  E= 6.244763D-01  Symmetry=eg
+              MO Center=  3.0D-20,  7.5D-20, -7.7D-16, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.428649  1 Li dxz               43      1.428649  2 Li dxz        
+    22      0.572561  1 Li dyz               45      0.572561  2 Li dyz        
+     7      0.482599  1 Li px                30     -0.482599  2 Li px         
+    11     -0.213483  1 Li px                34      0.213483  2 Li px         
+     8      0.193412  1 Li py                31     -0.193412  2 Li py         
+ 
+ Vector   42  Occ=0.000000D+00  E= 7.716106D-01  Symmetry=a2u
+              MO Center=  1.5D-19, -4.0D-18, -4.4D-14, r^2= 6.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      7.735701  1 Li s                 37     -7.735701  2 Li s          
+    10     -2.182767  1 Li s                 33      2.182767  2 Li s          
+    23     -1.691258  1 Li dzz               46      1.691258  2 Li dzz        
+    17      1.666476  1 Li pz                40      1.666476  2 Li pz         
+     9     -1.271114  1 Li pz                32     -1.271114  2 Li pz         
+ 
+ Vector   43  Occ=0.000000D+00  E= 8.266745D-01  Symmetry=a1g
+              MO Center= -9.0D-18,  1.1D-17,  9.4D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      5.034271  1 Li s                 29      5.034271  2 Li s          
+    10     -2.083490  1 Li s                 33     -2.083490  2 Li s          
+    18     -1.682334  1 Li dxx               21     -1.682334  1 Li dyy        
+    41     -1.682334  2 Li dxx               44     -1.682334  2 Li dyy        
+    23     -1.325907  1 Li dzz               46     -1.325907  2 Li dzz        
+ 
+ Vector   44  Occ=0.000000D+00  E= 1.013039D+00  Symmetry=a2u
+              MO Center=  6.7D-20,  3.0D-19,  1.1D-13, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     15.529332  1 Li s                 37    -15.529332  2 Li s          
+    10     -9.354270  1 Li s                 33      9.354270  2 Li s          
+     6      8.207087  1 Li s                 29     -8.207087  2 Li s          
+    17      3.501281  1 Li pz                40      3.501281  2 Li pz         
+    13     -3.023471  1 Li pz                36     -3.023471  2 Li pz         
+ 
+ Vector   45  Occ=0.000000D+00  E= 3.577569D+00  Symmetry=a1g
+              MO Center= -3.4D-19, -3.9D-19, -2.0D-14, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -1.621875  1 Li s                 29     -1.621875  2 Li s          
+     2      1.528571  1 Li s                 25      1.528571  2 Li s          
+     1     -1.221927  1 Li s                 24     -1.221927  2 Li s          
+    10      0.831122  1 Li s                 33      0.831122  2 Li s          
+    18      0.388087  1 Li dxx               21      0.388087  1 Li dyy        
+ 
+ Vector   46  Occ=0.000000D+00  E= 3.919805D+00  Symmetry=a2u
+              MO Center=  1.6D-18, -2.2D-18,  4.7D-14, r^2= 5.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      9.595215  1 Li s                 37     -9.595215  2 Li s          
+    10     -5.748923  1 Li s                 33      5.748923  2 Li s          
+     6      4.136363  1 Li s                 29     -4.136363  2 Li s          
+    17      2.187155  1 Li pz                40      2.187155  2 Li pz         
+    13     -1.994476  1 Li pz                36     -1.994476  2 Li pz         
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          95.799962162888           0.000000000000           0.000000000000
+           0.000000000000          95.799962162888           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -3.000000     -3.000000      6.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+ 
+     2   2 0 0    -12.455124     -6.227562     -6.227562      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0    -12.455124     -6.227562     -6.227562      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -3.742060    -22.352778    -22.352778     40.963496
+ 
+
+ Parallel integral file used       3 records with       0 large values
+
+ Line search: 
+     step= 1.00 grad=-4.2D-06 hess= 1.4D-07 energy=    -14.855972 mode=accept  
+ new step= 1.00                   predicted energy=    -14.855972
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   1
+          --------
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 li                   3.0000     0.00000000     0.00000000    -1.38268753
+    2 li                   3.0000     0.00000000     0.00000000     1.38268753
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      li                 7.016000
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.7222239840
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ li                         6-311+G*                10       23   5s4p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        11
+        a1u         0
+        a2g         0
+        a2u        11
+        b1g         1
+        b1u         1
+        b2g         1
+        b2u         1
+        eg         10
+        eu         10
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =    -14.855972121799
+
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     2
+          No. of electrons :     6
+           Alpha electrons :     3
+            Beta electrons :     3
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       gga_x_mpw91  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          li                  1.45       70          24.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 li      0.000000   0.000000  -2.612901    0.000000   0.000000   0.000850
+   2 li      0.000000   0.000000   2.612901    0.000000   0.000000  -0.000850
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.11   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.11   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    1     -14.85597212 -4.0D-06  0.00085  0.00085  0.00132  0.00228      1.0
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       2.76538   -0.00085
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ li                         6-311+G*                10       23   5s4p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        11
+        a1u         0
+        a2g         0
+        a2u        11
+        b1g         1
+        b1u         1
+        b2g         1
+        b2u         1
+        eg         10
+        eu         10
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     2
+          No. of electrons :     6
+           Alpha electrons :     3
+            Beta electrons :     3
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       gga_x_mpw91  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          li                  1.45       70          24.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 a1g         9 eg         10 eg      
+    11 a2u        12 eu         13 eu      
+ 
+   Time after variat. SCF:      1.0
+   Time prior to 1st pass:      1.0
+
+ Integral file          = ./li2freq.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      4        Max. records in file   = 185272
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.512D+04 #integrals = 1.160D+05 #direct =  0.0% #cached =100.0%
+
+
+ Grid_pts file          = ./li2freq.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =    988041
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.65            12645644
+          Stack Space remaining (MW):       13.11            13106828
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -14.8559929309 -1.66D+01  6.76D-04  3.60D-05     1.1
+ d= 0,ls=0.0,diis     2    -14.8559971054 -4.17D-06  1.61D-04  3.00D-06     1.1
+ d= 0,ls=0.0,diis     3    -14.8559980334 -9.28D-07  7.73D-05  1.74D-06     1.1
+ d= 0,ls=0.0,diis     4    -14.8559995329 -1.50D-06  2.85D-06  4.41D-09     1.2
+ d= 0,ls=0.0,diis     5    -14.8559995342 -1.30D-09  1.58D-07  9.21D-12     1.2
+ d= 0,ls=0.0,diis     6    -14.8559995342 -5.43D-12  2.72D-08  1.21D-13     1.2
+
+
+         Total DFT energy =      -14.855999534198
+      One electron energy =      -22.946299876614
+           Coulomb energy =        9.920805416162
+    Exchange-Corr. energy =       -3.532262968725
+ Nuclear repulsion energy =        1.701757894980
+
+ Numeric. integr. density =        6.000000012583
+
+     Total iterative time =      0.2s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               2.0          2.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          1.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+ 
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.848191D+00  Symmetry=a1g
+              MO Center= -2.4D-30, -9.0D-29,  1.7D-12, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.436627  1 Li s                 24      0.436627  2 Li s          
+     2      0.296602  1 Li s                 25      0.296602  2 Li s          
+     6      0.036681  1 Li s                 29      0.036681  2 Li s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.848020D+00  Symmetry=a2u
+              MO Center=  2.6D-18,  4.8D-19, -1.7D-12, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.437639  1 Li s                 24     -0.437639  2 Li s          
+     2      0.292431  1 Li s                 25     -0.292431  2 Li s          
+    14      0.206101  1 Li s                 37     -0.206101  2 Li s          
+    10     -0.124647  1 Li s                 33      0.124647  2 Li s          
+     6      0.082174  1 Li s                 29     -0.082174  2 Li s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-9.841395D-02  Symmetry=a1g
+              MO Center= -8.6D-32,  3.2D-32, -7.2D-17, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.328150  1 Li s                 29      0.328150  2 Li s          
+    10      0.210445  1 Li s                 33      0.210445  2 Li s          
+     2     -0.103882  1 Li s                 25     -0.103882  2 Li s          
+     1     -0.086705  1 Li s                 24     -0.086705  2 Li s          
+     9      0.054794  1 Li pz                32     -0.054794  2 Li pz         
+ 
+ Vector    4  Occ=0.000000D+00  E=-5.281827D-02  Symmetry=a2u
+              MO Center= -6.2D-15,  6.9D-15, -3.9D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.036443  1 Li s                 37     -1.036443  2 Li s          
+     6      0.301002  1 Li s                 29     -0.301002  2 Li s          
+    13     -0.211067  1 Li pz                36     -0.211067  2 Li pz         
+    17      0.189750  1 Li pz                40      0.189750  2 Li pz         
+    10      0.171179  1 Li s                 33     -0.171179  2 Li s          
+ 
+ Vector    5  Occ=0.000000D+00  E=-3.131995D-02  Symmetry=eu
+              MO Center= -9.0D-17,  2.2D-15,  6.6D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.241598  1 Li py                31      0.241598  2 Li py         
+    12      0.225868  1 Li py                35      0.225868  2 Li py         
+     4      0.116304  1 Li py                16      0.116764  1 Li py         
+    27      0.116304  2 Li py                39      0.116764  2 Li py         
+ 
+ Vector    6  Occ=0.000000D+00  E=-3.131995D-02  Symmetry=eu
+              MO Center=  5.7D-15,  2.1D-16,  6.6D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.241598  1 Li px                30      0.241598  2 Li px         
+    11      0.225868  1 Li px                34      0.225868  2 Li px         
+     3      0.116304  1 Li px                15      0.116764  1 Li px         
+    26      0.116304  2 Li px                38      0.116764  2 Li px         
+ 
+ Vector    7  Occ=0.000000D+00  E=-2.317964D-02  Symmetry=a1g
+              MO Center= -7.1D-17, -3.9D-15, -1.4D-14, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.304663  1 Li pz                36     -0.304663  2 Li pz         
+    14     -0.268952  1 Li s                 37     -0.268952  2 Li s          
+     9      0.249128  1 Li pz                32     -0.249128  2 Li pz         
+    17      0.181764  1 Li pz                40     -0.181764  2 Li pz         
+     5      0.141855  1 Li pz                28     -0.141855  2 Li pz         
+ 
+ Vector    8  Occ=0.000000D+00  E= 2.543620D-03  Symmetry=a1g
+              MO Center= -5.8D-15,  8.6D-16,  2.6D-15, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.800493  1 Li s                 33      0.800493  2 Li s          
+    14     -0.781619  1 Li s                 37     -0.781619  2 Li s          
+    17     -0.381504  1 Li pz                40      0.381504  2 Li pz         
+    13     -0.322157  1 Li pz                36      0.322157  2 Li pz         
+     9     -0.112114  1 Li pz                32      0.112114  2 Li pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 3.219499D-03  Symmetry=eg
+              MO Center=  7.2D-15, -1.3D-15, -4.2D-15, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.454425  1 Li px                38     -1.454425  2 Li px         
+    11      0.461624  1 Li px                34     -0.461624  2 Li px         
+    16     -0.260471  1 Li py                39      0.260471  2 Li py         
+     7      0.129649  1 Li px                30     -0.129649  2 Li px         
+    12     -0.082671  1 Li py                35      0.082671  2 Li py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 3.219499D-03  Symmetry=eg
+              MO Center=  1.1D-15,  6.1D-15, -3.5D-14, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.454425  1 Li py                39     -1.454425  2 Li py         
+    12      0.461624  1 Li py                35     -0.461624  2 Li py         
+    15      0.260471  1 Li px                38     -0.260471  2 Li px         
+     8      0.129649  1 Li py                31     -0.129649  2 Li py         
+    11      0.082671  1 Li px                34     -0.082671  2 Li px         
+ 
+ Vector   11  Occ=0.000000D+00  E= 5.234992D-03  Symmetry=a2u
+              MO Center=  5.0D-15, -1.1D-14,  1.3D-13, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     10.153321  1 Li s                 37    -10.153321  2 Li s          
+    17      3.017216  1 Li pz                40      3.017216  2 Li pz         
+    10      0.693484  1 Li s                 33     -0.693484  2 Li s          
+     6      0.165533  1 Li s                 29     -0.165533  2 Li s          
+    13      0.110106  1 Li pz                36      0.110106  2 Li pz         
+ 
+ Vector   12  Occ=0.000000D+00  E= 9.106087D-03  Symmetry=eu
+              MO Center=  6.6D-15,  6.5D-16, -6.1D-15, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.613546  1 Li px                38      0.613546  2 Li px         
+    11     -0.285736  1 Li px                34     -0.285736  2 Li px         
+     7     -0.150780  1 Li px                30     -0.150780  2 Li px         
+     3     -0.077146  1 Li px                26     -0.077146  2 Li px         
+    16      0.059878  1 Li py                39      0.059878  2 Li py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 9.106087D-03  Symmetry=eu
+              MO Center= -4.0D-17,  4.1D-16,  3.2D-14, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.613546  1 Li py                39      0.613546  2 Li py         
+    12     -0.285736  1 Li py                35     -0.285736  2 Li py         
+     8     -0.150780  1 Li py                31     -0.150780  2 Li py         
+     4     -0.077146  1 Li py                27     -0.077146  2 Li py         
+    15     -0.059878  1 Li px                38     -0.059878  2 Li px         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.356154D-02  Symmetry=a1g
+              MO Center= -6.1D-15, -5.4D-16, -1.3D-13, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.719928  1 Li pz                40     -1.719928  2 Li pz         
+    14     -0.307192  1 Li s                 37     -0.307192  2 Li s          
+     9     -0.163138  1 Li pz                32      0.163138  2 Li pz         
+    13     -0.141770  1 Li pz                36      0.141770  2 Li pz         
+    10     -0.098044  1 Li s                 33     -0.098044  2 Li s          
+ 
+ Vector   15  Occ=0.000000D+00  E= 2.534223D-02  Symmetry=a2u
+              MO Center= -7.8D-17, -4.3D-16, -2.8D-13, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     61.378063  1 Li s                 37    -61.378063  2 Li s          
+    17     14.184941  1 Li pz                40     14.184941  2 Li pz         
+    13      0.828607  1 Li pz                36      0.828607  2 Li pz         
+    10      0.333085  1 Li s                 33     -0.333085  2 Li s          
+     6     -0.057868  1 Li s                 29      0.057868  2 Li s          
+ 
+ Vector   16  Occ=0.000000D+00  E= 3.023654D-02  Symmetry=eg
+              MO Center= -8.1D-18, -1.2D-17,  1.5D-16, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.165708  1 Li py                39     -2.165708  2 Li py         
+    12     -1.062847  1 Li py                35      1.062847  2 Li py         
+     8     -0.193312  1 Li py                31      0.193312  2 Li py         
+    15      0.163542  1 Li px                38     -0.163542  2 Li px         
+     4     -0.106957  1 Li py                27      0.106957  2 Li py         
+ 
+ Vector   17  Occ=0.000000D+00  E= 3.023654D-02  Symmetry=eg
+              MO Center= -1.1D-14,  8.2D-16,  5.4D-15, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.165708  1 Li px                38     -2.165708  2 Li px         
+    11     -1.062847  1 Li px                34      1.062847  2 Li px         
+     7     -0.193312  1 Li px                30      0.193312  2 Li px         
+    16     -0.163542  1 Li py                39      0.163542  2 Li py         
+     3     -0.106957  1 Li px                26      0.106957  2 Li px         
+ 
+ Vector   18  Occ=0.000000D+00  E= 5.498350D-02  Symmetry=a2u
+              MO Center=  3.1D-15, -1.7D-15,  3.4D-14, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      8.650189  1 Li s                 33     -8.650189  2 Li s          
+    14     -7.814878  1 Li s                 37      7.814878  2 Li s          
+    13      4.723978  1 Li pz                36      4.723978  2 Li pz         
+    17     -2.365415  1 Li pz                40     -2.365415  2 Li pz         
+     9     -0.211130  1 Li pz                32     -0.211130  2 Li pz         
+ 
+ Vector   19  Occ=0.000000D+00  E= 7.571604D-02  Symmetry=a1g
+              MO Center= -6.3D-16,  5.5D-16,  3.6D-14, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.561660  1 Li pz                36     -1.561660  2 Li pz         
+    17     -1.226379  1 Li pz                40      1.226379  2 Li pz         
+     9     -0.649652  1 Li pz                32      0.649652  2 Li pz         
+     6     -0.459197  1 Li s                 29     -0.459197  2 Li s          
+    10      0.229707  1 Li s                 33      0.229707  2 Li s          
+ 
+ Vector   20  Occ=0.000000D+00  E= 8.536377D-02  Symmetry=eu
+              MO Center=  2.3D-16, -3.0D-16,  3.7D-15, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.143428  1 Li py                35      1.143428  2 Li py         
+     8     -0.865574  1 Li py                31     -0.865574  2 Li py         
+    16     -0.449026  1 Li py                39     -0.449026  2 Li py         
+    11      0.116098  1 Li px                34      0.116098  2 Li px         
+     4     -0.113073  1 Li py                27     -0.113073  2 Li py         
+ 
+ Vector   21  Occ=0.000000D+00  E= 8.536377D-02  Symmetry=eu
+              MO Center= -2.6D-17,  3.9D-17,  2.2D-15, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.143428  1 Li px                34      1.143428  2 Li px         
+     7     -0.865574  1 Li px                30     -0.865574  2 Li px         
+    15     -0.449026  1 Li px                38     -0.449026  2 Li px         
+    12     -0.116098  1 Li py                35     -0.116098  2 Li py         
+     3     -0.113073  1 Li px                26     -0.113073  2 Li px         
+ 
+ Vector   22  Occ=0.000000D+00  E= 8.824692D-02  Symmetry=a1g
+              MO Center=  4.7D-16, -4.1D-16, -4.0D-15, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.143937  1 Li s                 33      2.143937  2 Li s          
+     6     -1.883284  1 Li s                 29     -1.883284  2 Li s          
+    14     -0.697582  1 Li s                 37     -0.697582  2 Li s          
+     9      0.357317  1 Li pz                32     -0.357317  2 Li pz         
+    13     -0.298146  1 Li pz                36      0.298146  2 Li pz         
+ 
+ Vector   23  Occ=0.000000D+00  E= 1.079716D-01  Symmetry=eg
+              MO Center=  1.2D-15, -6.9D-16, -5.2D-15, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.801453  1 Li px                34     -1.801453  2 Li px         
+    15     -1.165868  1 Li px                38      1.165868  2 Li px         
+     7     -1.030652  1 Li px                30      1.030652  2 Li px         
+    12     -0.892107  1 Li py                35      0.892107  2 Li py         
+    16      0.577356  1 Li py                39     -0.577356  2 Li py         
+ 
+ Vector   24  Occ=0.000000D+00  E= 1.079716D-01  Symmetry=eg
+              MO Center=  5.8D-17,  1.2D-16, -4.0D-15, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.801453  1 Li py                35     -1.801453  2 Li py         
+    16     -1.165868  1 Li py                39      1.165868  2 Li py         
+     8     -1.030652  1 Li py                31      1.030652  2 Li py         
+    11      0.892107  1 Li px                34     -0.892107  2 Li px         
+    15     -0.577356  1 Li px                38      0.577356  2 Li px         
+ 
+ Vector   25  Occ=0.000000D+00  E= 1.107341D-01  Symmetry=a2u
+              MO Center= -5.3D-16,  1.1D-15,  2.7D-13, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     30.387369  1 Li s                 37    -30.387369  2 Li s          
+    10     -7.718180  1 Li s                 33      7.718180  2 Li s          
+    17      6.737894  1 Li pz                40      6.737894  2 Li pz         
+    13     -1.650023  1 Li pz                36     -1.650023  2 Li pz         
+     6      1.378559  1 Li s                 29     -1.378559  2 Li s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 1.852716D-01  Symmetry=a2u
+              MO Center= -1.4D-17, -1.1D-16, -1.5D-14, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     -7.724453  1 Li s                 37      7.724453  2 Li s          
+    10      7.450576  1 Li s                 33     -7.450576  2 Li s          
+    13      3.547489  1 Li pz                36      3.547489  2 Li pz         
+     6     -2.556153  1 Li s                 29      2.556153  2 Li s          
+    17     -1.970432  1 Li pz                40     -1.970432  2 Li pz         
+ 
+ Vector   27  Occ=0.000000D+00  E= 3.820919D-01  Symmetry=a1g
+              MO Center=  6.5D-18, -7.8D-18, -2.7D-15, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.962473  1 Li pz                32     -0.962473  2 Li pz         
+    13     -0.896948  1 Li pz                36      0.896948  2 Li pz         
+     5     -0.677676  1 Li pz                28      0.677676  2 Li pz         
+    17      0.429984  1 Li pz                40     -0.429984  2 Li pz         
+    23     -0.408450  1 Li dzz               46     -0.408450  2 Li dzz        
+ 
+ Vector   28  Occ=0.000000D+00  E= 3.864837D-01  Symmetry=eu
+              MO Center= -1.5D-17,  4.5D-19,  1.9D-16, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.097129  1 Li dyz               45     -1.097129  2 Li dyz        
+     8     -0.157624  1 Li py                31     -0.157624  2 Li py         
+    12      0.110862  1 Li py                35      0.110862  2 Li py         
+     4     -0.047663  1 Li py                27     -0.047663  2 Li py         
+    16     -0.025275  1 Li py                39     -0.025275  2 Li py         
+ 
+ Vector   29  Occ=0.000000D+00  E= 3.864837D-01  Symmetry=eu
+              MO Center=  7.1D-18, -7.7D-19,  2.2D-16, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.097129  1 Li dxz               43     -1.097129  2 Li dxz        
+     7     -0.157624  1 Li px                30     -0.157624  2 Li px         
+    11      0.110862  1 Li px                34      0.110862  2 Li px         
+     3     -0.047663  1 Li px                26     -0.047663  2 Li px         
+    15     -0.025275  1 Li px                38     -0.025275  2 Li px         
+ 
+ Vector   30  Occ=0.000000D+00  E= 4.124314D-01  Symmetry=a2u
+              MO Center= -4.4D-17, -1.3D-16, -1.0D-14, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      7.014866  1 Li s                 37     -7.014866  2 Li s          
+     9     -2.041853  1 Li pz                32     -2.041853  2 Li pz         
+    17      1.422440  1 Li pz                40      1.422440  2 Li pz         
+    13      1.117645  1 Li pz                36      1.117645  2 Li pz         
+     5      0.834789  1 Li pz                28      0.834789  2 Li pz         
+ 
+ Vector   31  Occ=0.000000D+00  E= 4.216350D-01  Symmetry=b1g
+              MO Center= -1.4D-16,  1.4D-16,  1.7D-15, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.594510  1 Li dxx               21     -0.594510  1 Li dyy        
+    41      0.594510  2 Li dxx               44     -0.594510  2 Li dyy        
+ 
+ Vector   32  Occ=0.000000D+00  E= 4.216350D-01  Symmetry=b2g
+              MO Center= -5.3D-16, -4.1D-16, -8.0D-16, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.189020  1 Li dxy               42      1.189020  2 Li dxy        
+ 
+ Vector   33  Occ=0.000000D+00  E= 4.350628D-01  Symmetry=eu
+              MO Center=  1.3D-16,  1.2D-16,  1.5D-13, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.747703  1 Li py                31     -0.747703  2 Li py         
+     7      0.682780  1 Li px                30      0.682780  2 Li px         
+     4      0.667947  1 Li py                27      0.667947  2 Li py         
+     3     -0.609950  1 Li px                26     -0.609950  2 Li px         
+    12      0.449463  1 Li py                35      0.449463  2 Li py         
+ 
+ Vector   34  Occ=0.000000D+00  E= 4.350628D-01  Symmetry=eu
+              MO Center=  3.3D-16,  4.0D-16,  1.2D-13, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.747703  1 Li px                30      0.747703  2 Li px         
+     8      0.682780  1 Li py                31      0.682780  2 Li py         
+     3     -0.667947  1 Li px                26     -0.667947  2 Li px         
+     4     -0.609950  1 Li py                27     -0.609950  2 Li py         
+    11     -0.449463  1 Li px                34     -0.449463  2 Li px         
+ 
+ Vector   35  Occ=0.000000D+00  E= 4.368368D-01  Symmetry=eg
+              MO Center=  2.5D-16,  1.9D-16, -1.1D-13, r^2= 8.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.046315  1 Li px                30     -1.046315  2 Li px         
+    11     -0.877356  1 Li px                34      0.877356  2 Li px         
+     8      0.775984  1 Li py                31     -0.775984  2 Li py         
+     3     -0.723246  1 Li px                26      0.723246  2 Li px         
+    12     -0.650678  1 Li py                35      0.650678  2 Li py         
+ 
+ Vector   36  Occ=0.000000D+00  E= 4.368368D-01  Symmetry=eg
+              MO Center= -4.9D-19, -2.5D-19, -1.6D-13, r^2= 8.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.046315  1 Li py                31     -1.046315  2 Li py         
+    12     -0.877356  1 Li py                35      0.877356  2 Li py         
+     7     -0.775984  1 Li px                30      0.775984  2 Li px         
+     4     -0.723246  1 Li py                27      0.723246  2 Li py         
+    11      0.650678  1 Li px                34     -0.650678  2 Li px         
+ 
+ Vector   37  Occ=0.000000D+00  E= 4.849995D-01  Symmetry=b2u
+              MO Center= -2.6D-17, -3.3D-18, -1.5D-15, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.631948  1 Li dxx               21     -0.631948  1 Li dyy        
+    41     -0.631948  2 Li dxx               44      0.631948  2 Li dyy        
+ 
+ Vector   38  Occ=0.000000D+00  E= 4.849995D-01  Symmetry=b1u
+              MO Center= -4.2D-17,  1.6D-16,  5.9D-16, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.263896  1 Li dxy               42     -1.263896  2 Li dxy        
+ 
+ Vector   39  Occ=0.000000D+00  E= 5.627633D-01  Symmetry=a1g
+              MO Center= -2.5D-17,  1.5D-17, -3.2D-15, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.241324  1 Li s                 29      1.241324  2 Li s          
+    10     -0.782522  1 Li s                 33     -0.782522  2 Li s          
+    23     -0.776755  1 Li dzz               46     -0.776755  2 Li dzz        
+     9     -0.684362  1 Li pz                32      0.684362  2 Li pz         
+     5      0.669341  1 Li pz                28     -0.669341  2 Li pz         
+ 
+ Vector   40  Occ=0.000000D+00  E= 6.195924D-01  Symmetry=eg
+              MO Center= -1.0D-18, -7.8D-18, -5.7D-16, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.508684  1 Li dxz               43      1.508684  2 Li dxz        
+     7      0.508541  1 Li px                30     -0.508541  2 Li px         
+    11     -0.224424  1 Li px                34      0.224424  2 Li px         
+    22      0.195431  1 Li dyz               45      0.195431  2 Li dyz        
+     3     -0.103790  1 Li px                26      0.103790  2 Li px         
+ 
+ Vector   41  Occ=0.000000D+00  E= 6.195924D-01  Symmetry=eg
+              MO Center=  4.5D-20, -6.0D-21, -8.2D-16, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.508684  1 Li dyz               45      1.508684  2 Li dyz        
+     8      0.508541  1 Li py                31     -0.508541  2 Li py         
+    12     -0.224424  1 Li py                35      0.224424  2 Li py         
+    20     -0.195431  1 Li dxz               43     -0.195431  2 Li dxz        
+     4     -0.103790  1 Li py                27      0.103790  2 Li py         
+ 
+ Vector   42  Occ=0.000000D+00  E= 7.645233D-01  Symmetry=a2u
+              MO Center=  6.6D-20,  1.2D-18, -1.2D-14, r^2= 6.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      7.637455  1 Li s                 37     -7.637455  2 Li s          
+    10     -2.235053  1 Li s                 33      2.235053  2 Li s          
+    17      1.664793  1 Li pz                23     -1.669201  1 Li dzz        
+    40      1.664793  2 Li pz                46      1.669201  2 Li dzz        
+     9     -1.236171  1 Li pz                32     -1.236171  2 Li pz         
+ 
+ Vector   43  Occ=0.000000D+00  E= 8.240284D-01  Symmetry=a1g
+              MO Center= -1.8D-17,  1.1D-17,  4.9D-14, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      5.042057  1 Li s                 29      5.042057  2 Li s          
+    10     -2.092883  1 Li s                 33     -2.092883  2 Li s          
+    18     -1.676004  1 Li dxx               21     -1.676004  1 Li dyy        
+    41     -1.676004  2 Li dxx               44     -1.676004  2 Li dyy        
+    23     -1.336654  1 Li dzz               46     -1.336654  2 Li dzz        
+ 
+ Vector   44  Occ=0.000000D+00  E= 1.011564D+00  Symmetry=a2u
+              MO Center= -3.6D-20, -1.9D-19, -5.1D-14, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     15.077405  1 Li s                 37    -15.077405  2 Li s          
+    10     -9.104998  1 Li s                 33      9.104998  2 Li s          
+     6      8.114819  1 Li s                 29     -8.114819  2 Li s          
+    17      3.438496  1 Li pz                40      3.438496  2 Li pz         
+    13     -2.953276  1 Li pz                36     -2.953276  2 Li pz         
+ 
+ Vector   45  Occ=0.000000D+00  E= 3.573104D+00  Symmetry=a1g
+              MO Center= -2.2D-20,  3.7D-20,  9.5D-16, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -1.617821  1 Li s                 29     -1.617821  2 Li s          
+     2      1.525852  1 Li s                 25      1.525852  2 Li s          
+     1     -1.221381  1 Li s                 24     -1.221381  2 Li s          
+    10      0.832327  1 Li s                 33      0.832327  2 Li s          
+    18      0.382896  1 Li dxx               21      0.382896  1 Li dyy        
+ 
+ Vector   46  Occ=0.000000D+00  E= 3.916873D+00  Symmetry=a2u
+              MO Center=  5.7D-20,  3.2D-19,  2.5D-14, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      9.293531  1 Li s                 37     -9.293531  2 Li s          
+    10     -5.564657  1 Li s                 33      5.564657  2 Li s          
+     6      4.064221  1 Li s                 29     -4.064221  2 Li s          
+    17      2.142963  1 Li pz                40      2.142963  2 Li pz         
+    13     -1.939437  1 Li pz                36     -1.939437  2 Li pz         
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          98.118083191738           0.000000000000           0.000000000000
+           0.000000000000          98.118083191738           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -3.000000     -3.000000      6.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+ 
+     2   2 0 0    -12.479304     -6.239652     -6.239652      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0    -12.479304     -6.239652     -6.239652      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -3.714649    -22.834680    -22.834680     41.954711
+ 
+
+ Parallel integral file used       3 records with       0 large values
+
+ Line search: 
+     step= 1.00 grad=-5.3D-05 hess= 2.6D-05 energy=    -14.856000 mode=accept  
+ new step= 1.00                   predicted energy=    -14.856000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   2
+          --------
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 li                   3.0000     0.00000000     0.00000000    -1.39931633
+    2 li                   3.0000     0.00000000     0.00000000     1.39931633
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      li                 7.016000
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.7017578950
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ li                         6-311+G*                10       23   5s4p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        11
+        a1u         0
+        a2g         0
+        a2u        11
+        b1g         1
+        b1u         1
+        b2g         1
+        b2u         1
+        eg         10
+        eu         10
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =    -14.855999534198
+
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     2
+          No. of electrons :     6
+           Alpha electrons :     3
+            Beta electrons :     3
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       gga_x_mpw91  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          li                  1.45       70          24.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 li      0.000000   0.000000  -2.644324    0.000000   0.000000   0.000032
+   2 li      0.000000   0.000000   2.644324    0.000000   0.000000  -0.000032
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.11   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.11   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2     -14.85599953 -2.7D-05  0.00003  0.00003  0.01814  0.03142      1.4
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       2.79863   -0.00003
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ li                         6-311+G*                10       23   5s4p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        11
+        a1u         0
+        a2g         0
+        a2u        11
+        b1g         1
+        b1u         1
+        b2g         1
+        b2u         1
+        eg         10
+        eu         10
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     2
+          No. of electrons :     6
+           Alpha electrons :     3
+            Beta electrons :     3
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       gga_x_mpw91  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          li                  1.45       70          24.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 a1g         9 eg         10 eg      
+    11 a2u        12 eu         13 eu      
+ 
+   Time after variat. SCF:      1.4
+   Time prior to 1st pass:      1.4
+
+ Integral file          = ./li2freq.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      4        Max. records in file   = 185272
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.512D+04 #integrals = 1.160D+05 #direct =  0.0% #cached =100.0%
+
+
+ Grid_pts file          = ./li2freq.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =    988041
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.65            12645644
+          Stack Space remaining (MW):       13.11            13106828
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -14.8559995651 -1.66D+01  2.55D-05  5.23D-08     1.5
+ d= 0,ls=0.0,diis     2    -14.8559995712 -6.06D-09  6.22D-06  4.53D-09     1.5
+ d= 0,ls=0.0,diis     3    -14.8559995726 -1.44D-09  2.98D-06  2.58D-09     1.5
+ d= 0,ls=0.0,diis     4    -14.8559995749 -2.23D-09  1.09D-07  6.50D-12     1.6
+ d= 0,ls=0.0,diis     5    -14.8559995749 -1.88D-12  6.06D-09  1.28D-14     1.6
+
+
+         Total DFT energy =      -14.855999574861
+      One electron energy =      -22.944673925776
+           Coulomb energy =        9.919918154049
+    Exchange-Corr. energy =       -3.532212259963
+ Nuclear repulsion energy =        1.700968456829
+
+ Numeric. integr. density =        6.000000012264
+
+     Total iterative time =      0.2s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               2.0          2.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          1.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+ 
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.848215D+00  Symmetry=a1g
+              MO Center=  0.0D+00,  0.0D+00,  8.0D-17, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.436628  1 Li s                 24      0.436628  2 Li s          
+     2      0.296603  1 Li s                 25      0.296603  2 Li s          
+     6      0.036681  1 Li s                 29      0.036681  2 Li s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.848045D+00  Symmetry=a2u
+              MO Center=  0.0D+00,  0.0D+00, -6.4D-17, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.437639  1 Li s                 24     -0.437639  2 Li s          
+     2      0.292431  1 Li s                 25     -0.292431  2 Li s          
+    14      0.205847  1 Li s                 37     -0.205847  2 Li s          
+    10     -0.124489  1 Li s                 33      0.124489  2 Li s          
+     6      0.082116  1 Li s                 29     -0.082116  2 Li s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-9.840622D-02  Symmetry=a1g
+              MO Center= -5.7D-16,  8.0D-16, -2.2D-15, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.328195  1 Li s                 29      0.328195  2 Li s          
+    10      0.210474  1 Li s                 33      0.210474  2 Li s          
+     2     -0.103860  1 Li s                 25     -0.103860  2 Li s          
+     1     -0.086688  1 Li s                 24     -0.086688  2 Li s          
+     9      0.054770  1 Li pz                32     -0.054770  2 Li pz         
+ 
+ Vector    4  Occ=0.000000D+00  E=-5.283612D-02  Symmetry=a2u
+              MO Center=  3.0D-31,  9.6D-32,  2.4D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.034787  1 Li s                 37     -1.034787  2 Li s          
+     6      0.301081  1 Li s                 29     -0.301081  2 Li s          
+    13     -0.210879  1 Li pz                36     -0.210879  2 Li pz         
+    17      0.189501  1 Li pz                40      0.189501  2 Li pz         
+    10      0.171524  1 Li s                 33     -0.171524  2 Li s          
+ 
+ Vector    5  Occ=0.000000D+00  E=-3.131267D-02  Symmetry=eu
+              MO Center=  2.0D-15,  1.6D-15, -1.4D-14, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.178595  1 Li px                30      0.178595  2 Li px         
+    11      0.167005  1 Li px                34      0.167005  2 Li px         
+     8      0.162990  1 Li py                31      0.162990  2 Li py         
+    12      0.152413  1 Li py                35      0.152413  2 Li py         
+     3      0.085965  1 Li px                15      0.086367  1 Li px         
+ 
+ Vector    6  Occ=0.000000D+00  E=-3.131267D-02  Symmetry=eu
+              MO Center=  2.6D-16, -2.7D-16, -2.7D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.178595  1 Li py                31     -0.178595  2 Li py         
+    12     -0.167005  1 Li py                35     -0.167005  2 Li py         
+     7      0.162990  1 Li px                30      0.162990  2 Li px         
+    11      0.152413  1 Li px                34      0.152413  2 Li px         
+     4     -0.085965  1 Li py                16     -0.086367  1 Li py         
+ 
+ Vector    7  Occ=0.000000D+00  E=-2.318849D-02  Symmetry=a1g
+              MO Center=  8.4D-15, -9.2D-15, -3.8D-15, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.304631  1 Li pz                36     -0.304631  2 Li pz         
+    14     -0.268798  1 Li s                 37     -0.268798  2 Li s          
+     9      0.249172  1 Li pz                32     -0.249172  2 Li pz         
+    17      0.181728  1 Li pz                40     -0.181728  2 Li pz         
+     5      0.141844  1 Li pz                28     -0.141844  2 Li pz         
+ 
+ Vector    8  Occ=0.000000D+00  E= 2.536804D-03  Symmetry=a1g
+              MO Center= -1.0D-14,  6.1D-15,  5.3D-17, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.800395  1 Li s                 33      0.800395  2 Li s          
+    14     -0.781748  1 Li s                 37     -0.781748  2 Li s          
+    17     -0.380963  1 Li pz                40      0.380963  2 Li pz         
+    13     -0.321858  1 Li pz                36      0.321858  2 Li pz         
+     9     -0.112097  1 Li pz                32      0.112097  2 Li pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 3.209503D-03  Symmetry=eg
+              MO Center=  6.2D-14, -2.7D-14,  7.6D-14, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.355501  1 Li px                38     -1.355501  2 Li px         
+    16     -0.585115  1 Li py                39      0.585115  2 Li py         
+    11      0.430530  1 Li px                34     -0.430530  2 Li px         
+    12     -0.185842  1 Li py                35      0.185842  2 Li py         
+     7      0.121012  1 Li px                30     -0.121012  2 Li px         
+ 
+ Vector   10  Occ=0.000000D+00  E= 3.209503D-03  Symmetry=eg
+              MO Center= -7.3D-14, -1.7D-13,  9.1D-14, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.355501  1 Li py                39     -1.355501  2 Li py         
+    15      0.585115  1 Li px                38     -0.585115  2 Li px         
+    12      0.430530  1 Li py                35     -0.430530  2 Li py         
+    11      0.185842  1 Li px                34     -0.185842  2 Li px         
+     8      0.121012  1 Li py                31     -0.121012  2 Li py         
+ 
+ Vector   11  Occ=0.000000D+00  E= 5.229915D-03  Symmetry=a2u
+              MO Center=  1.1D-14,  2.0D-13,  5.6D-15, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     10.133499  1 Li s                 37    -10.133499  2 Li s          
+    17      3.013778  1 Li pz                40      3.013778  2 Li pz         
+    10      0.693394  1 Li s                 33     -0.693394  2 Li s          
+     6      0.165530  1 Li s                 29     -0.165530  2 Li s          
+    13      0.110183  1 Li pz                36      0.110183  2 Li pz         
+ 
+ Vector   12  Occ=0.000000D+00  E= 9.106848D-03  Symmetry=eu
+              MO Center= -1.4D-16, -3.0D-17, -1.2D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.610929  1 Li py                39      0.610929  2 Li py         
+    12     -0.284649  1 Li py                35     -0.284649  2 Li py         
+     8     -0.150116  1 Li py                31     -0.150116  2 Li py         
+    15      0.082746  1 Li px                38      0.082746  2 Li px         
+     4     -0.076814  1 Li py                27     -0.076814  2 Li py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 9.106848D-03  Symmetry=eu
+              MO Center= -1.9D-16,  2.5D-17, -4.0D-14, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.610929  1 Li px                38      0.610929  2 Li px         
+    11     -0.284649  1 Li px                34     -0.284649  2 Li px         
+     7     -0.150116  1 Li px                30     -0.150116  2 Li px         
+    16     -0.082746  1 Li py                39     -0.082746  2 Li py         
+     3     -0.076814  1 Li px                26     -0.076814  2 Li px         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.355846D-02  Symmetry=a1g
+              MO Center=  5.9D-16,  2.2D-16,  2.6D-14, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.719334  1 Li pz                40     -1.719334  2 Li pz         
+    14     -0.307011  1 Li s                 37     -0.307011  2 Li s          
+     9     -0.163114  1 Li pz                32      0.163114  2 Li pz         
+    13     -0.141728  1 Li pz                36      0.141728  2 Li pz         
+    10     -0.098302  1 Li s                 33     -0.098302  2 Li s          
+ 
+ Vector   15  Occ=0.000000D+00  E= 2.533857D-02  Symmetry=a2u
+              MO Center=  2.3D-15,  7.4D-16, -4.8D-13, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     61.292999  1 Li s                 37    -61.292999  2 Li s          
+    17     14.172023  1 Li pz                40     14.172023  2 Li pz         
+    13      0.828139  1 Li pz                36      0.828139  2 Li pz         
+    10      0.331527  1 Li s                 33     -0.331527  2 Li s          
+     6     -0.057735  1 Li s                 29      0.057735  2 Li s          
+ 
+ Vector   16  Occ=0.000000D+00  E= 3.022222D-02  Symmetry=eg
+              MO Center= -1.3D-15,  2.2D-16, -3.7D-16, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.116025  1 Li px                38     -2.116025  2 Li px         
+    11     -1.037996  1 Li px                34      1.037996  2 Li px         
+    16     -0.486305  1 Li py                39      0.486305  2 Li py         
+    12      0.238553  1 Li py                35     -0.238553  2 Li py         
+     7     -0.188990  1 Li px                30      0.188990  2 Li px         
+ 
+ Vector   17  Occ=0.000000D+00  E= 3.022222D-02  Symmetry=eg
+              MO Center= -1.6D-16, -7.7D-16,  4.3D-15, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.116025  1 Li py                39     -2.116025  2 Li py         
+    12     -1.037996  1 Li py                35      1.037996  2 Li py         
+    15      0.486305  1 Li px                38     -0.486305  2 Li px         
+    11     -0.238553  1 Li px                34      0.238553  2 Li px         
+     8     -0.188990  1 Li py                31      0.188990  2 Li py         
+ 
+ Vector   18  Occ=0.000000D+00  E= 5.497343D-02  Symmetry=a2u
+              MO Center=  2.4D-16, -1.0D-14, -3.4D-14, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      8.636550  1 Li s                 33     -8.636550  2 Li s          
+    14     -7.812559  1 Li s                 37      7.812559  2 Li s          
+    13      4.719797  1 Li pz                36      4.719797  2 Li pz         
+    17     -2.365742  1 Li pz                40     -2.365742  2 Li pz         
+     9     -0.210775  1 Li pz                32     -0.210775  2 Li pz         
+ 
+ Vector   19  Occ=0.000000D+00  E= 7.572035D-02  Symmetry=a1g
+              MO Center= -3.6D-16,  2.5D-16,  5.4D-14, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.561462  1 Li pz                36     -1.561462  2 Li pz         
+    17     -1.225830  1 Li pz                40      1.225830  2 Li pz         
+     9     -0.649969  1 Li pz                32      0.649969  2 Li pz         
+     6     -0.458587  1 Li s                 29     -0.458587  2 Li s          
+    10      0.229027  1 Li s                 33      0.229027  2 Li s          
+ 
+ Vector   20  Occ=0.000000D+00  E= 8.537517D-02  Symmetry=eu
+              MO Center=  2.5D-17, -1.0D-16, -2.8D-14, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.148850  1 Li py                35      1.148850  2 Li py         
+     8     -0.869795  1 Li py                31     -0.869795  2 Li py         
+    16     -0.451101  1 Li py                39     -0.451101  2 Li py         
+     4     -0.113610  1 Li py                27     -0.113610  2 Li py         
+    11      0.035550  1 Li px                34      0.035550  2 Li px         
+ 
+ Vector   21  Occ=0.000000D+00  E= 8.537517D-02  Symmetry=eu
+              MO Center= -4.8D-17, -1.1D-16,  1.8D-14, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.148850  1 Li px                34      1.148850  2 Li px         
+     7     -0.869795  1 Li px                30     -0.869795  2 Li px         
+    15     -0.451101  1 Li px                38     -0.451101  2 Li px         
+     3     -0.113610  1 Li px                26     -0.113610  2 Li px         
+    12     -0.035550  1 Li py                35     -0.035550  2 Li py         
+ 
+ Vector   22  Occ=0.000000D+00  E= 8.824159D-02  Symmetry=a1g
+              MO Center= -1.7D-16,  5.1D-17, -1.7D-13, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.144129  1 Li s                 33      2.144129  2 Li s          
+     6     -1.883518  1 Li s                 29     -1.883518  2 Li s          
+    14     -0.697597  1 Li s                 37     -0.697597  2 Li s          
+     9      0.356779  1 Li pz                32     -0.356779  2 Li pz         
+    13     -0.297515  1 Li pz                36      0.297515  2 Li pz         
+ 
+ Vector   23  Occ=0.000000D+00  E= 1.079514D-01  Symmetry=eg
+              MO Center=  2.6D-17,  8.1D-15,  2.7D-14, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.009766  1 Li py                35     -2.009766  2 Li py         
+    16     -1.300699  1 Li py                39      1.300699  2 Li py         
+     8     -1.149755  1 Li py                31      1.149755  2 Li py         
+     4     -0.150456  1 Li py                27      0.150456  2 Li py         
+ 
+ Vector   24  Occ=0.000000D+00  E= 1.079514D-01  Symmetry=eg
+              MO Center= -5.2D-16,  1.7D-18, -1.7D-14, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      2.009766  1 Li px                34     -2.009766  2 Li px         
+    15     -1.300699  1 Li px                38      1.300699  2 Li px         
+     7     -1.149755  1 Li px                30      1.149755  2 Li px         
+     3     -0.150456  1 Li px                26      0.150456  2 Li px         
+ 
+ Vector   25  Occ=0.000000D+00  E= 1.107241D-01  Symmetry=a2u
+              MO Center= -5.9D-16,  4.8D-16,  1.2D-13, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     30.343932  1 Li s                 37    -30.343932  2 Li s          
+    10     -7.708213  1 Li s                 33      7.708213  2 Li s          
+    17      6.731049  1 Li pz                40      6.731049  2 Li pz         
+    13     -1.646909  1 Li pz                36     -1.646909  2 Li pz         
+     6      1.379285  1 Li s                 29     -1.379285  2 Li s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 1.851776D-01  Symmetry=a2u
+              MO Center=  2.5D-16, -7.2D-17, -2.7D-14, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     -7.727197  1 Li s                 37      7.727197  2 Li s          
+    10      7.443969  1 Li s                 33     -7.443969  2 Li s          
+    13      3.545486  1 Li pz                36      3.545486  2 Li pz         
+     6     -2.553481  1 Li s                 29      2.553481  2 Li s          
+    17     -1.971830  1 Li pz                40     -1.971830  2 Li pz         
+ 
+ Vector   27  Occ=0.000000D+00  E= 3.821537D-01  Symmetry=a1g
+              MO Center= -1.4D-17,  1.8D-17,  5.8D-15, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.962092  1 Li pz                32     -0.962092  2 Li pz         
+    13     -0.896582  1 Li pz                36      0.896582  2 Li pz         
+     5     -0.677469  1 Li pz                28      0.677469  2 Li pz         
+    17      0.429801  1 Li pz                40     -0.429801  2 Li pz         
+    23     -0.409004  1 Li dzz               46     -0.409004  2 Li dzz        
+ 
+ Vector   28  Occ=0.000000D+00  E= 3.864509D-01  Symmetry=eu
+              MO Center= -4.9D-17,  1.7D-16, -6.6D-16, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.060742  1 Li dxz               43     -1.060742  2 Li dxz        
+    22     -0.280790  1 Li dyz               45      0.280790  2 Li dyz        
+     7     -0.150921  1 Li px                30     -0.150921  2 Li px         
+    11      0.106235  1 Li px                34      0.106235  2 Li px         
+     3     -0.047216  1 Li px                26     -0.047216  2 Li px         
+ 
+ Vector   29  Occ=0.000000D+00  E= 3.864509D-01  Symmetry=eu
+              MO Center=  1.0D-16,  2.4D-17,  8.9D-16, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.060742  1 Li dyz               45     -1.060742  2 Li dyz        
+    20      0.280790  1 Li dxz               43     -0.280790  2 Li dxz        
+     8     -0.150921  1 Li py                31     -0.150921  2 Li py         
+    12      0.106235  1 Li py                35      0.106235  2 Li py         
+     4     -0.047216  1 Li py                27     -0.047216  2 Li py         
+ 
+ Vector   30  Occ=0.000000D+00  E= 4.124108D-01  Symmetry=a2u
+              MO Center=  3.3D-17, -9.4D-17,  9.3D-15, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      6.998280  1 Li s                 37     -6.998280  2 Li s          
+     9     -2.040795  1 Li pz                32     -2.040795  2 Li pz         
+    17      1.419327  1 Li pz                40      1.419327  2 Li pz         
+    13      1.118613  1 Li pz                36      1.118613  2 Li pz         
+     5      0.835149  1 Li pz                28      0.835149  2 Li pz         
+ 
+ Vector   31  Occ=0.000000D+00  E= 4.216840D-01  Symmetry=b1g
+              MO Center= -4.1D-18,  1.3D-16, -1.2D-16, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.594554  1 Li dxx               21     -0.594554  1 Li dyy        
+    41      0.594554  2 Li dxx               44     -0.594554  2 Li dyy        
+ 
+ Vector   32  Occ=0.000000D+00  E= 4.216840D-01  Symmetry=b2g
+              MO Center=  4.4D-16,  3.6D-16,  2.8D-16, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.189109  1 Li dxy               42      1.189109  2 Li dxy        
+ 
+ Vector   33  Occ=0.000000D+00  E= 4.350600D-01  Symmetry=eu
+              MO Center= -1.7D-24, -1.0D-24, -3.5D-14, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.866904  1 Li px                30      0.866904  2 Li px         
+     3     -0.774178  1 Li px                26     -0.774178  2 Li px         
+     8      0.523677  1 Li py                11     -0.521128  1 Li px         
+    31      0.523677  2 Li py                34     -0.521128  2 Li px         
+     4     -0.467663  1 Li py                27     -0.467663  2 Li py         
+ 
+ Vector   34  Occ=0.000000D+00  E= 4.350600D-01  Symmetry=eu
+              MO Center= -1.1D-24,  1.8D-24,  4.7D-14, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.866904  1 Li py                31      0.866904  2 Li py         
+     4     -0.774178  1 Li py                27     -0.774178  2 Li py         
+     7     -0.523677  1 Li px                12     -0.521128  1 Li py         
+    30     -0.523677  2 Li px                35     -0.521128  2 Li py         
+     3      0.467663  1 Li px                26      0.467663  2 Li px         
+ 
+ Vector   35  Occ=0.000000D+00  E= 4.368211D-01  Symmetry=eg
+              MO Center=  2.4D-18,  8.9D-19,  3.1D-14, r^2= 8.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.151497  1 Li px                30     -1.151497  2 Li px         
+    11     -0.965529  1 Li px                34      0.965529  2 Li px         
+     3     -0.796109  1 Li px                26      0.796109  2 Li px         
+     8     -0.608417  1 Li py                31      0.608417  2 Li py         
+    12      0.510157  1 Li py                35     -0.510157  2 Li py         
+ 
+ Vector   36  Occ=0.000000D+00  E= 4.368211D-01  Symmetry=eg
+              MO Center=  1.9D-22,  9.9D-23, -4.1D-14, r^2= 8.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.151497  1 Li py                31     -1.151497  2 Li py         
+    12     -0.965529  1 Li py                35      0.965529  2 Li py         
+     4     -0.796109  1 Li py                27      0.796109  2 Li py         
+     7      0.608417  1 Li px                30     -0.608417  2 Li px         
+    11     -0.510157  1 Li px                34      0.510157  2 Li px         
+ 
+ Vector   37  Occ=0.000000D+00  E= 4.849359D-01  Symmetry=b2u
+              MO Center=  6.4D-17,  4.1D-17, -5.9D-18, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.631895  1 Li dxx               21     -0.631895  1 Li dyy        
+    41     -0.631895  2 Li dxx               44      0.631895  2 Li dyy        
+ 
+ Vector   38  Occ=0.000000D+00  E= 4.849359D-01  Symmetry=b1u
+              MO Center= -1.4D-17,  4.6D-17,  2.4D-17, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.263790  1 Li dxy               42     -1.263790  2 Li dxy        
+ 
+ Vector   39  Occ=0.000000D+00  E= 5.625878D-01  Symmetry=a1g
+              MO Center=  6.6D-18, -7.4D-19, -1.3D-14, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.239665  1 Li s                 29      1.239665  2 Li s          
+    10     -0.781702  1 Li s                 33     -0.781702  2 Li s          
+    23     -0.775979  1 Li dzz               46     -0.775979  2 Li dzz        
+     9     -0.684442  1 Li pz                32      0.684442  2 Li pz         
+     5      0.669614  1 Li pz                28     -0.669614  2 Li pz         
+ 
+ Vector   40  Occ=0.000000D+00  E= 6.194021D-01  Symmetry=eg
+              MO Center= -4.7D-21, -1.7D-22, -1.7D-15, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.519558  1 Li dyz               45      1.519558  2 Li dyz        
+     8      0.512164  1 Li py                31     -0.512164  2 Li py         
+    12     -0.226003  1 Li py                35      0.226003  2 Li py         
+     4     -0.104973  1 Li py                27      0.104973  2 Li py         
+    16      0.087781  1 Li py                39     -0.087781  2 Li py         
+ 
+ Vector   41  Occ=0.000000D+00  E= 6.194021D-01  Symmetry=eg
+              MO Center=  2.3D-19, -6.3D-18,  3.2D-16, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.519558  1 Li dxz               43      1.519558  2 Li dxz        
+     7      0.512164  1 Li px                30     -0.512164  2 Li px         
+    11     -0.226003  1 Li px                34      0.226003  2 Li px         
+     3     -0.104973  1 Li px                26      0.104973  2 Li px         
+    15      0.087781  1 Li px                38     -0.087781  2 Li px         
+ 
+ Vector   42  Occ=0.000000D+00  E= 7.642539D-01  Symmetry=a2u
+              MO Center=  1.0D-18, -1.0D-18,  3.0D-14, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      7.633124  1 Li s                 37     -7.633124  2 Li s          
+    10     -2.236676  1 Li s                 33      2.236676  2 Li s          
+    17      1.664601  1 Li pz                23     -1.668318  1 Li dzz        
+    40      1.664601  2 Li pz                46      1.668318  2 Li dzz        
+     9     -1.234905  1 Li pz                32     -1.234905  2 Li pz         
+ 
+ Vector   43  Occ=0.000000D+00  E= 8.239237D-01  Symmetry=a1g
+              MO Center= -1.9D-17,  7.5D-18, -3.1D-14, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      5.042347  1 Li s                 29      5.042347  2 Li s          
+    10     -2.093237  1 Li s                 33     -2.093237  2 Li s          
+    18     -1.675758  1 Li dxx               21     -1.675758  1 Li dyy        
+    41     -1.675758  2 Li dxx               44     -1.675758  2 Li dyy        
+    23     -1.337066  1 Li dzz               46     -1.337066  2 Li dzz        
+ 
+ Vector   44  Occ=0.000000D+00  E= 1.011508D+00  Symmetry=a2u
+              MO Center=  3.6D-19, -2.0D-18, -6.9D-15, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     15.060287  1 Li s                 37    -15.060287  2 Li s          
+    10     -9.095515  1 Li s                 33      9.095515  2 Li s          
+     6      8.111294  1 Li s                 29     -8.111294  2 Li s          
+    17      3.436112  1 Li pz                40      3.436112  2 Li pz         
+    13     -2.950570  1 Li pz                36     -2.950570  2 Li pz         
+ 
+ Vector   45  Occ=0.000000D+00  E= 3.572934D+00  Symmetry=a1g
+              MO Center= -1.3D-19, -4.1D-19, -3.7D-14, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -1.617652  1 Li s                 29     -1.617652  2 Li s          
+     2      1.525746  1 Li s                 25      1.525746  2 Li s          
+     1     -1.221359  1 Li s                 24     -1.221359  2 Li s          
+    10      0.832367  1 Li s                 33      0.832367  2 Li s          
+    18      0.382694  1 Li dxx               21      0.382694  1 Li dyy        
+ 
+ Vector   46  Occ=0.000000D+00  E= 3.916753D+00  Symmetry=a2u
+              MO Center= -2.4D-19,  2.0D-18, -3.0D-15, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      9.282151  1 Li s                 37     -9.282151  2 Li s          
+    10     -5.557677  1 Li s                 33      5.557677  2 Li s          
+     6      4.061483  1 Li s                 29     -4.061483  2 Li s          
+    17      2.141294  1 Li pz                40      2.141294  2 Li pz         
+    13     -1.937327  1 Li pz                36     -1.937327  2 Li pz         
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          98.209179687294           0.000000000000           0.000000000000
+           0.000000000000          98.209179687294           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -3.000000     -3.000000      6.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1      0.000000      0.000000      0.000000      0.000000
+ 
+     2   2 0 0    -12.480250     -6.240125     -6.240125      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0    -12.480250     -6.240125     -6.240125      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -3.713632    -22.853647    -22.853647     41.993663
+ 
+
+ Parallel integral file used       3 records with       0 large values
+
+ Line search: 
+     step= 1.00 grad=-7.8D-08 hess= 3.8D-08 energy=    -14.856000 mode=accept  
+ new step= 1.00                   predicted energy=    -14.856000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   3
+          --------
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 li                   3.0000     0.00000000     0.00000000    -1.39996577
+    2 li                   3.0000     0.00000000     0.00000000     1.39996577
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      li                 7.016000
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.7009684568
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ li                         6-311+G*                10       23   5s4p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        11
+        a1u         0
+        a2g         0
+        a2u        11
+        b1g         1
+        b1u         1
+        b2g         1
+        b2u         1
+        eg         10
+        eu         10
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =    -14.855999574861
+
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     2
+          No. of electrons :     6
+           Alpha electrons :     3
+            Beta electrons :     3
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       gga_x_mpw91  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          li                  1.45       70          24.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 li      0.000000   0.000000  -2.645552    0.000000   0.000000   0.000001
+   2 li      0.000000   0.000000   2.645552    0.000000   0.000000  -0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.12   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.12   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    3     -14.85599957 -4.1D-08  0.00000  0.00000  0.00071  0.00123      1.7
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       2.79993   -0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ li                         6-311+G*                10       23   5s4p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        11
+        a1u         0
+        a2g         0
+        a2u        11
+        b1g         1
+        b1u         1
+        b2g         1
+        b2u         1
+        eg         10
+        eu         10
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     2
+          No. of electrons :     6
+           Alpha electrons :     3
+            Beta electrons :     3
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       gga_x_mpw91  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          li                  1.45       70          24.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 a1g         9 eg         10 eg      
+    11 a2u        12 eu         13 eu      
+ 
+   Time after variat. SCF:      1.8
+   Time prior to 1st pass:      1.8
+
+ Integral file          = ./li2freq.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      4        Max. records in file   = 185272
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 1.512D+04 #integrals = 1.160D+05 #direct =  0.0% #cached =100.0%
+
+
+ Grid_pts file          = ./li2freq.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =    988041
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.65            12645644
+          Stack Space remaining (MW):       13.11            13106828
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -14.8559995747 -1.66D+01  9.81D-07  7.74D-11     1.9
+ d= 0,ls=0.0,diis     2    -14.8559995747 -7.17D-12  2.41D-07  6.80D-12     1.9
+
+
+         Total DFT energy =      -14.855999574686
+      One electron energy =      -22.944606716860
+           Coulomb energy =        9.919878666166
+    Exchange-Corr. energy =       -3.532209593521
+ Nuclear repulsion energy =        1.700938069529
+
+ Numeric. integr. density =        6.000000009196
+
+     Total iterative time =      0.1s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               2.0          2.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               1.0          1.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                0.0          0.0
+                     eu                0.0          0.0
+ 
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.848216D+00  Symmetry=a1g
+              MO Center= -1.5D-27, -1.6D-27, -8.1D-12, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.436628  1 Li s                 24      0.436628  2 Li s          
+     2      0.296603  1 Li s                 25      0.296603  2 Li s          
+     6      0.036681  1 Li s                 29      0.036681  2 Li s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.848047D+00  Symmetry=a2u
+              MO Center= -2.8D-18, -1.6D-18,  8.1D-12, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.437639  1 Li s                 24     -0.437639  2 Li s          
+     2      0.292431  1 Li s                 25     -0.292431  2 Li s          
+    14      0.205838  1 Li s                 37     -0.205838  2 Li s          
+    10     -0.124482  1 Li s                 33      0.124482  2 Li s          
+     6      0.082113  1 Li s                 29     -0.082113  2 Li s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-9.840644D-02  Symmetry=a1g
+              MO Center= -1.4D-15, -3.5D-15,  3.9D-15, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.328198  1 Li s                 29      0.328198  2 Li s          
+    10      0.210474  1 Li s                 33      0.210474  2 Li s          
+     2     -0.103860  1 Li s                 25     -0.103860  2 Li s          
+     1     -0.086688  1 Li s                 24     -0.086688  2 Li s          
+     9      0.054770  1 Li pz                32     -0.054770  2 Li pz         
+ 
+ Vector    4  Occ=0.000000D+00  E=-5.283705D-02  Symmetry=a2u
+              MO Center= -4.3D-16,  3.7D-15,  3.4D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.034719  1 Li s                 37     -1.034719  2 Li s          
+     6      0.301086  1 Li s                 29     -0.301086  2 Li s          
+    13     -0.210870  1 Li pz                36     -0.210870  2 Li pz         
+    17      0.189491  1 Li pz                40      0.189491  2 Li pz         
+    10      0.171540  1 Li s                 33     -0.171540  2 Li s          
+ 
+ Vector    5  Occ=0.000000D+00  E=-3.131269D-02  Symmetry=eu
+              MO Center=  6.2D-16, -9.9D-15, -1.5D-14, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.241324  1 Li py                31      0.241324  2 Li py         
+    12      0.225662  1 Li py                35      0.225662  2 Li py         
+     4      0.116158  1 Li py                16      0.116702  1 Li py         
+    27      0.116158  2 Li py                39      0.116702  2 Li py         
+ 
+ Vector    6  Occ=0.000000D+00  E=-3.131269D-02  Symmetry=eu
+              MO Center= -5.4D-15, -5.7D-16,  6.4D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.241324  1 Li px                30      0.241324  2 Li px         
+    11      0.225662  1 Li px                34      0.225662  2 Li px         
+     3      0.116158  1 Li px                15      0.116702  1 Li px         
+    26      0.116158  2 Li px                38      0.116702  2 Li px         
+ 
+ Vector    7  Occ=0.000000D+00  E=-2.318912D-02  Symmetry=a1g
+              MO Center=  1.4D-16,  1.5D-14, -7.9D-15, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.304629  1 Li pz                36     -0.304629  2 Li pz         
+    14     -0.268790  1 Li s                 37     -0.268790  2 Li s          
+     9      0.249175  1 Li pz                32     -0.249175  2 Li pz         
+    17      0.181725  1 Li pz                40     -0.181725  2 Li pz         
+     5      0.141844  1 Li pz                28     -0.141844  2 Li pz         
+ 
+ Vector    8  Occ=0.000000D+00  E= 2.536414D-03  Symmetry=a1g
+              MO Center=  5.1D-15, -1.5D-16, -5.6D-16, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.800391  1 Li s                 33      0.800391  2 Li s          
+    14     -0.781755  1 Li s                 37     -0.781755  2 Li s          
+    17     -0.380938  1 Li pz                40      0.380938  2 Li pz         
+    13     -0.321845  1 Li pz                36      0.321845  2 Li pz         
+     9     -0.112096  1 Li pz                32      0.112096  2 Li pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 3.209001D-03  Symmetry=eg
+              MO Center= -7.6D-14, -9.4D-14, -1.3D-15, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.150188  1 Li py                39     -1.150188  2 Li py         
+    15      0.925563  1 Li px                38     -0.925563  2 Li px         
+    12      0.365330  1 Li py                35     -0.365330  2 Li py         
+    11      0.293983  1 Li px                34     -0.293983  2 Li px         
+     8      0.102690  1 Li py                31     -0.102690  2 Li py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 3.209001D-03  Symmetry=eg
+              MO Center= -1.4D-13,  1.1D-13, -1.8D-13, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.150188  1 Li px                38     -1.150188  2 Li px         
+    16     -0.925563  1 Li py                39      0.925563  2 Li py         
+    11      0.365330  1 Li px                34     -0.365330  2 Li px         
+    12     -0.293983  1 Li py                35      0.293983  2 Li py         
+     7      0.102690  1 Li px                30     -0.102690  2 Li px         
+ 
+ Vector   11  Occ=0.000000D+00  E= 5.229623D-03  Symmetry=a2u
+              MO Center=  2.1D-13, -2.0D-14, -2.4D-14, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     10.132595  1 Li s                 37    -10.132595  2 Li s          
+    17      3.013613  1 Li pz                40      3.013613  2 Li pz         
+    10      0.693394  1 Li s                 33     -0.693394  2 Li s          
+     6      0.165530  1 Li s                 29     -0.165530  2 Li s          
+    13      0.110187  1 Li pz                36      0.110187  2 Li pz         
+ 
+ Vector   12  Occ=0.000000D+00  E= 9.106713D-03  Symmetry=eu
+              MO Center= -1.4D-16,  2.4D-17,  4.1D-14, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.571006  1 Li px                38      0.571006  2 Li px         
+    11     -0.266051  1 Li px                34     -0.266051  2 Li px         
+    16      0.232456  1 Li py                39      0.232456  2 Li py         
+     7     -0.140306  1 Li px                30     -0.140306  2 Li px         
+    12     -0.108309  1 Li py                35     -0.108309  2 Li py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 9.106713D-03  Symmetry=eu
+              MO Center=  2.5D-16, -3.1D-16,  1.4D-13, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.571006  1 Li py                39      0.571006  2 Li py         
+    12     -0.266051  1 Li py                35     -0.266051  2 Li py         
+    15     -0.232456  1 Li px                38     -0.232456  2 Li px         
+     8     -0.140306  1 Li py                31     -0.140306  2 Li py         
+    11      0.108309  1 Li px                34      0.108309  2 Li px         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.355823D-02  Symmetry=a1g
+              MO Center= -7.2D-16, -9.6D-16,  1.8D-15, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.719311  1 Li pz                40     -1.719311  2 Li pz         
+    14     -0.307003  1 Li s                 37     -0.307003  2 Li s          
+     9     -0.163113  1 Li pz                32      0.163113  2 Li pz         
+    13     -0.141722  1 Li pz                36      0.141722  2 Li pz         
+    10     -0.098314  1 Li s                 33     -0.098314  2 Li s          
+ 
+ Vector   15  Occ=0.000000D+00  E= 2.533837D-02  Symmetry=a2u
+              MO Center=  2.9D-17,  2.4D-16, -3.3D-13, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     61.289744  1 Li s                 37    -61.289744  2 Li s          
+    17     14.171531  1 Li pz                40     14.171531  2 Li pz         
+    13      0.828124  1 Li pz                36      0.828124  2 Li pz         
+    10      0.331474  1 Li s                 33     -0.331474  2 Li s          
+     6     -0.057730  1 Li s                 29      0.057730  2 Li s          
+ 
+ Vector   16  Occ=0.000000D+00  E= 3.022149D-02  Symmetry=eg
+              MO Center=  1.2D-18, -4.6D-18,  3.7D-15, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      2.097752  1 Li py                39     -2.097752  2 Li py         
+    12     -1.029010  1 Li py                35      1.029010  2 Li py         
+    15     -0.559803  1 Li px                38      0.559803  2 Li px         
+    11      0.274600  1 Li px                34     -0.274600  2 Li px         
+     8     -0.187363  1 Li py                31      0.187363  2 Li py         
+ 
+ Vector   17  Occ=0.000000D+00  E= 3.022149D-02  Symmetry=eg
+              MO Center=  4.4D-16,  1.0D-16,  5.0D-17, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      2.097752  1 Li px                38     -2.097752  2 Li px         
+    11     -1.029010  1 Li px                34      1.029010  2 Li px         
+    16      0.559803  1 Li py                39     -0.559803  2 Li py         
+    12     -0.274600  1 Li py                35      0.274600  2 Li py         
+     7     -0.187363  1 Li px                30      0.187363  2 Li px         
+ 
+ Vector   18  Occ=0.000000D+00  E= 5.497297D-02  Symmetry=a2u
+              MO Center= -1.1D-15,  1.1D-16,  1.9D-14, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      8.636017  1 Li s                 33     -8.636017  2 Li s          
+    14     -7.812501  1 Li s                 37      7.812501  2 Li s          
+    13      4.719632  1 Li pz                36      4.719632  2 Li pz         
+    17     -2.365762  1 Li pz                40     -2.365762  2 Li pz         
+     9     -0.210759  1 Li pz                32     -0.210759  2 Li pz         
+ 
+ Vector   19  Occ=0.000000D+00  E= 7.572030D-02  Symmetry=a1g
+              MO Center= -9.6D-17, -7.0D-18, -1.0D-14, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.561453  1 Li pz                36     -1.561453  2 Li pz         
+    17     -1.225813  1 Li pz                40      1.225813  2 Li pz         
+     9     -0.649977  1 Li pz                32      0.649977  2 Li pz         
+     6     -0.458573  1 Li s                 29     -0.458573  2 Li s          
+    10      0.229013  1 Li s                 33      0.229013  2 Li s          
+ 
+ Vector   20  Occ=0.000000D+00  E= 8.537539D-02  Symmetry=eu
+              MO Center=  2.7D-17,  8.0D-17,  1.0D-14, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.142550  1 Li py                35      1.142550  2 Li py         
+     8     -0.865028  1 Li py                31     -0.865028  2 Li py         
+    16     -0.448626  1 Li py                39     -0.448626  2 Li py         
+    11      0.125333  1 Li px                34      0.125333  2 Li px         
+     4     -0.112987  1 Li py                27     -0.112987  2 Li py         
+ 
+ Vector   21  Occ=0.000000D+00  E= 8.537539D-02  Symmetry=eu
+              MO Center=  1.9D-16,  2.0D-16, -1.0D-14, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.142550  1 Li px                34      1.142550  2 Li px         
+     7     -0.865028  1 Li px                30     -0.865028  2 Li px         
+    15     -0.448626  1 Li px                38     -0.448626  2 Li px         
+    12     -0.125333  1 Li py                35     -0.125333  2 Li py         
+     3     -0.112987  1 Li px                26     -0.112987  2 Li px         
+ 
+ Vector   22  Occ=0.000000D+00  E= 8.824119D-02  Symmetry=a1g
+              MO Center=  1.7D-15,  2.2D-16, -3.6D-15, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.144135  1 Li s                 33      2.144135  2 Li s          
+     6     -1.883523  1 Li s                 29     -1.883523  2 Li s          
+    14     -0.697599  1 Li s                 37     -0.697599  2 Li s          
+     9      0.356762  1 Li pz                32     -0.356762  2 Li pz         
+    13     -0.297500  1 Li pz                36      0.297500  2 Li pz         
+ 
+ Vector   23  Occ=0.000000D+00  E= 1.079504D-01  Symmetry=eg
+              MO Center=  6.4D-16,  3.0D-14, -1.0D-14, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      2.009267  1 Li py                35     -2.009267  2 Li py         
+    16     -1.300378  1 Li py                39      1.300378  2 Li py         
+     8     -1.149464  1 Li py                31      1.149464  2 Li py         
+     4     -0.150421  1 Li py                27      0.150421  2 Li py         
+    11      0.044533  1 Li px                34     -0.044533  2 Li px         
+ 
+ Vector   24  Occ=0.000000D+00  E= 1.079504D-01  Symmetry=eg
+              MO Center= -4.1D-16, -3.6D-18,  1.2D-14, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      2.009267  1 Li px                34     -2.009267  2 Li px         
+    15     -1.300378  1 Li px                38      1.300378  2 Li px         
+     7     -1.149464  1 Li px                30      1.149464  2 Li px         
+     3     -0.150421  1 Li px                26      0.150421  2 Li px         
+    12     -0.044533  1 Li py                35      0.044533  2 Li py         
+ 
+ Vector   25  Occ=0.000000D+00  E= 1.107236D-01  Symmetry=a2u
+              MO Center= -4.3D-17, -3.1D-14,  2.1D-13, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     30.342258  1 Li s                 37    -30.342258  2 Li s          
+    10     -7.707827  1 Li s                 33      7.707827  2 Li s          
+    17      6.730785  1 Li pz                40      6.730785  2 Li pz         
+    13     -1.646788  1 Li pz                36     -1.646788  2 Li pz         
+     6      1.379312  1 Li s                 29     -1.379312  2 Li s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 1.851735D-01  Symmetry=a2u
+              MO Center=  5.7D-17,  4.5D-17, -2.5D-15, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     -7.727326  1 Li s                 37      7.727326  2 Li s          
+    10      7.443725  1 Li s                 33     -7.443725  2 Li s          
+    13      3.545413  1 Li pz                36      3.545413  2 Li pz         
+     6     -2.553378  1 Li s                 29      2.553378  2 Li s          
+    17     -1.971889  1 Li pz                40     -1.971889  2 Li pz         
+ 
+ Vector   27  Occ=0.000000D+00  E= 3.821555D-01  Symmetry=a1g
+              MO Center=  1.3D-17, -8.5D-18, -6.9D-15, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.962077  1 Li pz                32     -0.962077  2 Li pz         
+    13     -0.896569  1 Li pz                36      0.896569  2 Li pz         
+     5     -0.677461  1 Li pz                28      0.677461  2 Li pz         
+    17      0.429795  1 Li pz                40     -0.429795  2 Li pz         
+    23     -0.409026  1 Li dzz               46     -0.409026  2 Li dzz        
+ 
+ Vector   28  Occ=0.000000D+00  E= 3.864491D-01  Symmetry=eu
+              MO Center= -3.5D-19, -9.4D-20, -6.2D-17, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.071377  1 Li dxz               43     -1.071377  2 Li dxz        
+    22     -0.237006  1 Li dyz               45      0.237006  2 Li dyz        
+     7     -0.152378  1 Li px                30     -0.152378  2 Li px         
+    11      0.107263  1 Li px                34      0.107263  2 Li px         
+     3     -0.047733  1 Li px                26     -0.047733  2 Li px         
+ 
+ Vector   29  Occ=0.000000D+00  E= 3.864491D-01  Symmetry=eu
+              MO Center=  6.0D-17,  1.2D-17,  6.0D-16, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.071377  1 Li dyz               45     -1.071377  2 Li dyz        
+    20      0.237006  1 Li dxz               43     -0.237006  2 Li dxz        
+     8     -0.152378  1 Li py                31     -0.152378  2 Li py         
+    12      0.107263  1 Li py                35      0.107263  2 Li py         
+     4     -0.047733  1 Li py                27     -0.047733  2 Li py         
+ 
+ Vector   30  Occ=0.000000D+00  E= 4.124096D-01  Symmetry=a2u
+              MO Center= -9.1D-18, -7.0D-17, -1.3D-15, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      6.997634  1 Li s                 37     -6.997634  2 Li s          
+     9     -2.040755  1 Li pz                32     -2.040755  2 Li pz         
+    17      1.419206  1 Li pz                40      1.419206  2 Li pz         
+    13      1.118652  1 Li pz                36      1.118652  2 Li pz         
+     5      0.835163  1 Li pz                28      0.835163  2 Li pz         
+ 
+ Vector   31  Occ=0.000000D+00  E= 4.216854D-01  Symmetry=b1g
+              MO Center= -9.5D-17, -2.1D-16, -4.5D-15, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.594556  1 Li dxx               21     -0.594556  1 Li dyy        
+    41      0.594556  2 Li dxx               44     -0.594556  2 Li dyy        
+ 
+ Vector   32  Occ=0.000000D+00  E= 4.216854D-01  Symmetry=b2g
+              MO Center= -1.8D-16,  8.5D-17, -2.4D-16, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.189112  1 Li dxy               42      1.189112  2 Li dxy        
+ 
+ Vector   33  Occ=0.000000D+00  E= 4.350594D-01  Symmetry=eu
+              MO Center=  1.5D-23,  2.0D-22, -4.4D-16, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.007962  1 Li py                31      1.007962  2 Li py         
+     4     -0.900136  1 Li py                27     -0.900136  2 Li py         
+    12     -0.605923  1 Li py                35     -0.605923  2 Li py         
+    16      0.163489  1 Li py                39      0.163489  2 Li py         
+     7      0.098963  1 Li px                30      0.098963  2 Li px         
+ 
+ Vector   34  Occ=0.000000D+00  E= 4.350594D-01  Symmetry=eu
+              MO Center=  2.4D-22,  2.4D-23,  4.5D-16, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.007962  1 Li px                30      1.007962  2 Li px         
+     3     -0.900136  1 Li px                26     -0.900136  2 Li px         
+    11     -0.605923  1 Li px                34     -0.605923  2 Li px         
+    15      0.163489  1 Li px                38      0.163489  2 Li px         
+     8     -0.098963  1 Li py                31     -0.098963  2 Li py         
+ 
+ Vector   35  Occ=0.000000D+00  E= 4.368200D-01  Symmetry=eg
+              MO Center=  1.8D-21, -6.8D-22, -4.8D-15, r^2= 8.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.150492  1 Li py                31     -1.150492  2 Li py         
+    12     -0.964686  1 Li py                35      0.964686  2 Li py         
+     4     -0.795419  1 Li py                27      0.795419  2 Li py         
+     7     -0.610291  1 Li px                30      0.610291  2 Li px         
+    11      0.511728  1 Li px                34     -0.511728  2 Li px         
+ 
+ Vector   36  Occ=0.000000D+00  E= 4.368200D-01  Symmetry=eg
+              MO Center=  1.7D-18,  1.4D-18,  5.6D-15, r^2= 8.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.150492  1 Li px                30     -1.150492  2 Li px         
+    11     -0.964686  1 Li px                34      0.964686  2 Li px         
+     3     -0.795419  1 Li px                26      0.795419  2 Li px         
+     8      0.610291  1 Li py                31     -0.610291  2 Li py         
+    12     -0.511728  1 Li py                35      0.511728  2 Li py         
+ 
+ Vector   37  Occ=0.000000D+00  E= 4.849330D-01  Symmetry=b2u
+              MO Center=  2.2D-17,  4.5D-16,  4.5D-15, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.631893  1 Li dxx               21     -0.631893  1 Li dyy        
+    41     -0.631893  2 Li dxx               44      0.631893  2 Li dyy        
+ 
+ Vector   38  Occ=0.000000D+00  E= 4.849330D-01  Symmetry=b1u
+              MO Center= -3.1D-17, -4.7D-17,  2.2D-16, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.263786  1 Li dxy               42     -1.263786  2 Li dxy        
+ 
+ Vector   39  Occ=0.000000D+00  E= 5.625806D-01  Symmetry=a1g
+              MO Center= -8.8D-18, -1.2D-17, -4.2D-15, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.239601  1 Li s                 29      1.239601  2 Li s          
+    10     -0.781671  1 Li s                 33     -0.781671  2 Li s          
+    23     -0.775949  1 Li dzz               46     -0.775949  2 Li dzz        
+     9     -0.684445  1 Li pz                32      0.684445  2 Li pz         
+     5      0.669624  1 Li pz                28     -0.669624  2 Li pz         
+ 
+ Vector   40  Occ=0.000000D+00  E= 6.193943D-01  Symmetry=eg
+              MO Center=  2.2D-18, -1.4D-18,  2.9D-16, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.278292  1 Li dyz               45      1.278292  2 Li dyz        
+    20     -0.823492  1 Li dxz               43     -0.823492  2 Li dxz        
+     8      0.430845  1 Li py                31     -0.430845  2 Li py         
+     7     -0.277556  1 Li px                30      0.277556  2 Li px         
+    12     -0.190119  1 Li py                35      0.190119  2 Li py         
+ 
+ Vector   41  Occ=0.000000D+00  E= 6.193943D-01  Symmetry=eg
+              MO Center=  5.1D-19,  7.9D-19, -3.1D-17, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.278292  1 Li dxz               43      1.278292  2 Li dxz        
+    22      0.823492  1 Li dyz               45      0.823492  2 Li dyz        
+     7      0.430845  1 Li px                30     -0.430845  2 Li px         
+     8      0.277556  1 Li py                31     -0.277556  2 Li py         
+    11     -0.190119  1 Li px                34      0.190119  2 Li px         
+ 
+ Vector   42  Occ=0.000000D+00  E= 7.642429D-01  Symmetry=a2u
+              MO Center= -2.4D-18,  1.3D-18,  2.7D-14, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      7.632956  1 Li s                 37     -7.632956  2 Li s          
+    10     -2.236736  1 Li s                 33      2.236736  2 Li s          
+    17      1.664593  1 Li pz                23     -1.668284  1 Li dzz        
+    40      1.664593  2 Li pz                46      1.668284  2 Li dzz        
+     9     -1.234858  1 Li pz                32     -1.234858  2 Li pz         
+ 
+ Vector   43  Occ=0.000000D+00  E= 8.239193D-01  Symmetry=a1g
+              MO Center= -4.1D-18, -2.2D-17, -2.2D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      5.042358  1 Li s                 29      5.042358  2 Li s          
+    10     -2.093251  1 Li s                 33     -2.093251  2 Li s          
+    18     -1.675749  1 Li dxx               21     -1.675749  1 Li dyy        
+    41     -1.675749  2 Li dxx               44     -1.675749  2 Li dyy        
+    23     -1.337082  1 Li dzz               46     -1.337082  2 Li dzz        
+ 
+ Vector   44  Occ=0.000000D+00  E= 1.011506D+00  Symmetry=a2u
+              MO Center= -4.9D-19,  1.1D-18, -1.2D-15, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     15.059632  1 Li s                 37    -15.059632  2 Li s          
+    10     -9.095151  1 Li s                 33      9.095151  2 Li s          
+     6      8.111159  1 Li s                 29     -8.111159  2 Li s          
+    17      3.436021  1 Li pz                40      3.436021  2 Li pz         
+    13     -2.950466  1 Li pz                36     -2.950466  2 Li pz         
+ 
+ Vector   45  Occ=0.000000D+00  E= 3.572926D+00  Symmetry=a1g
+              MO Center= -3.2D-19, -1.2D-20, -6.2D-14, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -1.617646  1 Li s                 29     -1.617646  2 Li s          
+     2      1.525742  1 Li s                 25      1.525742  2 Li s          
+     1     -1.221358  1 Li s                 24     -1.221358  2 Li s          
+    10      0.832368  1 Li s                 33      0.832368  2 Li s          
+    18      0.382686  1 Li dxx               21      0.382686  1 Li dyy        
+ 
+ Vector   46  Occ=0.000000D+00  E= 3.916747D+00  Symmetry=a2u
+              MO Center=  2.9D-18, -1.7D-18,  3.9D-14, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      9.281715  1 Li s                 37     -9.281715  2 Li s          
+    10     -5.557409  1 Li s                 33      5.557409  2 Li s          
+     6      4.061378  1 Li s                 29     -4.061378  2 Li s          
+    17      2.141230  1 Li pz                40      2.141230  2 Li pz         
+    13     -1.937246  1 Li pz                36     -1.937246  2 Li pz         
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          98.212688737367           0.000000000000           0.000000000000
+           0.000000000000          98.212688737367           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -3.000000     -3.000000      6.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+ 
+     2   2 0 0    -12.480240     -6.240120     -6.240120      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0    -12.480240     -6.240120     -6.240120      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -3.713466    -22.854315    -22.854315     41.995163
+ 
+
+ Parallel integral file used       3 records with       0 large values
+
+ Line search: 
+     step= 1.00 grad=-1.1D-10 hess= 2.9D-10 energy=    -14.856000 mode=accept  
+ new step= 1.00                   predicted energy=    -14.856000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   4
+          --------
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 li                   3.0000     0.00000000     0.00000000    -1.39999078
+    2 li                   3.0000     0.00000000     0.00000000     1.39999078
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      li                 7.016000
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.7009380695
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ li                         6-311+G*                10       23   5s4p1d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        11
+        a1u         0
+        a2g         0
+        a2u        11
+        b1g         1
+        b1u         1
+        b2g         1
+        b2u         1
+        eg         10
+        eu         10
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =    -14.855999574686
+
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     2
+          No. of electrons :     6
+           Alpha electrons :     3
+            Beta electrons :     3
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       gga_x_mpw91  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  fine      
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          li                  1.45       70          24.0       590
+          Grid pruning is: on 
+          Number of quadrature shells:    70
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 li      0.000000   0.000000  -2.645599    0.000000   0.000000   0.000000
+   2 li      0.000000   0.000000   2.645599    0.000000   0.000000  -0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.11   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.11   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    4     -14.85599957  1.7D-10  0.00000  0.00000  0.00003  0.00005      2.0
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       2.79998   -0.00000
+ 
+
+      ----------------------
+      Optimization converged
+      ----------------------
+
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    4     -14.85599957  1.7D-10  0.00000  0.00000  0.00003  0.00005      2.0
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       2.79998   -0.00000
+ 
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 li                   3.0000     0.00000000     0.00000000    -1.39999078
+    2 li                   3.0000     0.00000000     0.00000000     1.39999078
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      li                 7.016000
+ 
+
+ Effective nuclear repulsion energy (a.u.)       1.7009380695
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                Final and change from initial internal coordinates
+                --------------------------------------------------
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value       Change
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       2.79998    0.03702
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 li               |   1 li               |     5.29120  |     2.79998
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          1
+ ==============================================================================
+
+
+
+
+ Task  times  cpu:        1.9s     wall:        1.9s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+ 
+                   NWChem Nuclear Hessian and Frequency Analysis
+                   ---------------------------------------------
+ 
+ 
+ 
+                              NWChem Analytic Hessian
+                              -----------------------
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ li                         6-311+G*                10       23   5s4p1d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     2
+          No. of electrons :     6
+           Alpha electrons :     3
+            Beta electrons :     3
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          AO basis - number of functions:    46
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  1.00D-06
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                                       gga_x_mpw91  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          li                  1.45      100          31.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   200
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-12
+
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:      2.1
+   Time prior to 1st pass:      2.1
+
+ Integral file          = ./li2freq.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     21        Max. records in file   = 185272
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 2.216D+04 #integrals = 1.674D+05 #direct =  0.0% #cached =100.0%
+
+
+ Grid_pts file          = ./li2freq.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =    106        Max. recs in file   =    988041
+
+ Grid integrated density:       5.999999999665
+ Requested integration accuracy:   0.10E-13
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       10.42            10424972
+          Stack Space remaining (MW):       13.11            13106828
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -14.8559995434 -1.66D+01  3.90D-07  2.33D-11     2.5
+ Grid integrated density:       5.999999999665
+ Requested integration accuracy:   0.10E-13
+ d= 0,ls=0.0,diis     2    -14.8559995434 -3.41D-12  2.45D-07  9.87D-12     2.7
+
+
+         Total DFT energy =      -14.855999543374
+      One electron energy =      -22.944603290538
+           Coulomb energy =        9.919874354877
+    Exchange-Corr. energy =       -3.532208677242
+ Nuclear repulsion energy =        1.700938069529
+
+ Numeric. integr. density =        5.999999999665
+
+     Total iterative time =      0.7s
+
+
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.848216D+00
+              MO Center= -2.0D-16,  4.4D-16, -9.0D-12, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.436628  1 Li s                 24      0.436628  2 Li s          
+     2      0.296603  1 Li s                 25      0.296603  2 Li s          
+     6      0.036682  1 Li s                 29      0.036682  2 Li s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.848047D+00
+              MO Center= -2.9D-16,  3.7D-16,  9.0D-12, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.437639  1 Li s                 24     -0.437639  2 Li s          
+     2      0.292431  1 Li s                 25     -0.292431  2 Li s          
+    14      0.205840  1 Li s                 37     -0.205840  2 Li s          
+    10     -0.124484  1 Li s                 33      0.124484  2 Li s          
+     6      0.082114  1 Li s                 29     -0.082114  2 Li s          
+ 
+ Vector    3  Occ=2.000000D+00  E=-9.840623D-02
+              MO Center=  2.8D-13, -4.0D-13,  7.1D-14, r^2= 5.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.328201  1 Li s                 29      0.328201  2 Li s          
+    10      0.210473  1 Li s                 33      0.210473  2 Li s          
+     2     -0.103860  1 Li s                 25     -0.103860  2 Li s          
+     1     -0.086688  1 Li s                 24     -0.086688  2 Li s          
+     9      0.054768  1 Li pz                32     -0.054768  2 Li pz         
+ 
+ Vector    4  Occ=0.000000D+00  E=-5.283702D-02
+              MO Center=  1.9D-12, -1.5D-12, -5.2D-12, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      1.035276  1 Li s                 37     -1.035276  2 Li s          
+     6      0.301089  1 Li s                 29     -0.301089  2 Li s          
+    13     -0.210879  1 Li pz                36     -0.210879  2 Li pz         
+    17      0.189627  1 Li pz                40      0.189627  2 Li pz         
+    10      0.171517  1 Li s                 33     -0.171517  2 Li s          
+ 
+ Vector    5  Occ=0.000000D+00  E=-3.131272D-02
+              MO Center=  6.9D-12,  3.4D-12, -2.3D-12, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.217212  1 Li px                30      0.217212  2 Li px         
+    11      0.203114  1 Li px                34      0.203114  2 Li px         
+     8      0.106215  1 Li py                31      0.106215  2 Li py         
+     3      0.104552  1 Li px                15      0.105042  1 Li px         
+    26      0.104552  2 Li px                38      0.105042  2 Li px         
+ 
+ Vector    6  Occ=0.000000D+00  E=-3.131272D-02
+              MO Center=  9.6D-12, -2.0D-11, -8.4D-13, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.217212  1 Li py                31      0.217212  2 Li py         
+    12      0.203114  1 Li py                35      0.203114  2 Li py         
+     7     -0.106215  1 Li px                30     -0.106215  2 Li px         
+     4      0.104552  1 Li py                16      0.105042  1 Li py         
+    27      0.104552  2 Li py                39      0.105042  2 Li py         
+ 
+ Vector    7  Occ=0.000000D+00  E=-2.318855D-02
+              MO Center= -1.0D-12,  3.2D-12, -7.0D-11, r^2= 2.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      0.304658  1 Li pz                36     -0.304658  2 Li pz         
+    14     -0.268766  1 Li s                 37     -0.268766  2 Li s          
+     9      0.249174  1 Li pz                32     -0.249174  2 Li pz         
+    17      0.181627  1 Li pz                40     -0.181627  2 Li pz         
+     5      0.141848  1 Li pz                28     -0.141848  2 Li pz         
+ 
+ Vector    8  Occ=0.000000D+00  E= 2.536458D-03
+              MO Center=  2.0D-10, -1.4D-10, -2.2D-10, r^2= 3.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.800398  1 Li s                 33      0.800398  2 Li s          
+    14     -0.781731  1 Li s                 37     -0.781731  2 Li s          
+    17     -0.381080  1 Li pz                40      0.381080  2 Li pz         
+    13     -0.321820  1 Li pz                36      0.321820  2 Li pz         
+     9     -0.112087  1 Li pz                32      0.112087  2 Li pz         
+ 
+ Vector    9  Occ=0.000000D+00  E= 3.208487D-03
+              MO Center=  1.9D-10,  5.9D-11, -8.5D-12, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.409040  1 Li px                38     -1.409040  2 Li px         
+    11      0.447492  1 Li px                34     -0.447492  2 Li px         
+    16      0.440906  1 Li py                39     -0.440906  2 Li py         
+    12      0.140026  1 Li py                35     -0.140026  2 Li py         
+     7      0.125796  1 Li px                30     -0.125796  2 Li px         
+ 
+ Vector   10  Occ=0.000000D+00  E= 3.208487D-03
+              MO Center=  5.8D-11, -1.9D-10, -3.7D-11, r^2= 4.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.409040  1 Li py                39     -1.409040  2 Li py         
+    12      0.447492  1 Li py                35     -0.447492  2 Li py         
+    15     -0.440906  1 Li px                38      0.440906  2 Li px         
+    11     -0.140026  1 Li px                34      0.140026  2 Li px         
+     8      0.125796  1 Li py                31     -0.125796  2 Li py         
+ 
+ Vector   11  Occ=0.000000D+00  E= 5.235330D-03
+              MO Center= -2.2D-10,  1.1D-10, -2.4D-09, r^2= 6.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     10.119226  1 Li s                 37    -10.119226  2 Li s          
+    17      3.010494  1 Li pz                40      3.010494  2 Li pz         
+    10      0.693712  1 Li s                 33     -0.693712  2 Li s          
+     6      0.165538  1 Li s                 29     -0.165538  2 Li s          
+    13      0.110236  1 Li pz                36      0.110236  2 Li pz         
+ 
+ Vector   12  Occ=0.000000D+00  E= 9.106485D-03
+              MO Center= -2.4D-10,  4.3D-11, -7.2D-11, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.606789  1 Li px                38      0.606789  2 Li px         
+    11     -0.282726  1 Li px                34     -0.282726  2 Li px         
+     7     -0.149096  1 Li px                30     -0.149096  2 Li px         
+    16     -0.109051  1 Li py                39     -0.109051  2 Li py         
+     3     -0.076293  1 Li px                26     -0.076293  2 Li px         
+ 
+ Vector   13  Occ=0.000000D+00  E= 9.106485D-03
+              MO Center=  2.0D-11,  1.1D-10,  7.7D-11, r^2= 5.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.606789  1 Li py                39      0.606789  2 Li py         
+    12     -0.282726  1 Li py                35     -0.282726  2 Li py         
+     8     -0.149096  1 Li py                31     -0.149096  2 Li py         
+    15      0.109051  1 Li px                38      0.109051  2 Li px         
+     4     -0.076293  1 Li py                27     -0.076293  2 Li py         
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.356561D-02
+              MO Center=  2.7D-12, -3.6D-12,  1.7D-09, r^2= 7.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.719222  1 Li pz                40     -1.719222  2 Li pz         
+    14     -0.307063  1 Li s                 37     -0.307063  2 Li s          
+     9     -0.163153  1 Li pz                32      0.163153  2 Li pz         
+    13     -0.141638  1 Li pz                36      0.141638  2 Li pz         
+    10     -0.098268  1 Li s                 33     -0.098268  2 Li s          
+ 
+ Vector   15  Occ=0.000000D+00  E= 2.533976D-02
+              MO Center= -8.8D-12,  1.5D-11,  8.8D-10, r^2= 8.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     61.292367  1 Li s                 37    -61.292367  2 Li s          
+    17     14.172265  1 Li pz                40     14.172265  2 Li pz         
+    13      0.828196  1 Li pz                36      0.828196  2 Li pz         
+    10      0.331608  1 Li s                 33     -0.331608  2 Li s          
+     6     -0.057649  1 Li s                 29      0.057649  2 Li s          
+ 
+ Vector   16  Occ=0.000000D+00  E= 3.022036D-02
+              MO Center= -7.5D-12,  8.9D-12,  1.9D-11, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      1.656099  1 Li py                39     -1.656099  2 Li py         
+    15     -1.403978  1 Li px                38      1.403978  2 Li px         
+    12     -0.812400  1 Li py                35      0.812400  2 Li py         
+    11      0.688722  1 Li px                34     -0.688722  2 Li px         
+     8     -0.147913  1 Li py                31      0.147913  2 Li py         
+ 
+ Vector   17  Occ=0.000000D+00  E= 3.022036D-02
+              MO Center= -1.0D-11, -8.6D-12,  1.4D-11, r^2= 5.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      1.656099  1 Li px                38     -1.656099  2 Li px         
+    16      1.403978  1 Li py                39     -1.403978  2 Li py         
+    11     -0.812400  1 Li px                34      0.812400  2 Li px         
+    12     -0.688722  1 Li py                35      0.688722  2 Li py         
+     7     -0.147913  1 Li px                30      0.147913  2 Li px         
+ 
+ Vector   18  Occ=0.000000D+00  E= 5.497334D-02
+              MO Center= -2.0D-12,  3.5D-12, -1.0D-10, r^2= 4.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      8.636134  1 Li s                 33     -8.636134  2 Li s          
+    14     -7.814808  1 Li s                 37      7.814808  2 Li s          
+    13      4.719648  1 Li pz                36      4.719648  2 Li pz         
+    17     -2.366323  1 Li pz                40     -2.366323  2 Li pz         
+     9     -0.210744  1 Li pz                32     -0.210744  2 Li pz         
+ 
+ Vector   19  Occ=0.000000D+00  E= 7.572204D-02
+              MO Center= -1.3D-12, -1.2D-12,  2.6D-10, r^2= 3.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.561449  1 Li pz                36     -1.561449  2 Li pz         
+    17     -1.225917  1 Li pz                40      1.225917  2 Li pz         
+     9     -0.649958  1 Li pz                32      0.649958  2 Li pz         
+     6     -0.458638  1 Li s                 29     -0.458638  2 Li s          
+    10      0.229080  1 Li s                 33      0.229080  2 Li s          
+ 
+ Vector   20  Occ=0.000000D+00  E= 8.537526D-02
+              MO Center=  2.2D-12,  6.5D-13,  2.0D-12, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.103556  1 Li px                34      1.103556  2 Li px         
+     7     -0.835506  1 Li px                30     -0.835506  2 Li px         
+    15     -0.433313  1 Li px                38     -0.433313  2 Li px         
+    12      0.321391  1 Li py                35      0.321391  2 Li py         
+     8     -0.243326  1 Li py                31     -0.243326  2 Li py         
+ 
+ Vector   21  Occ=0.000000D+00  E= 8.537526D-02
+              MO Center=  1.9D-11, -6.4D-11,  3.4D-12, r^2= 2.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.103556  1 Li py                35      1.103556  2 Li py         
+     8     -0.835506  1 Li py                31     -0.835506  2 Li py         
+    16     -0.433313  1 Li py                39     -0.433313  2 Li py         
+    11     -0.321391  1 Li px                34     -0.321391  2 Li px         
+     7      0.243326  1 Li px                30      0.243326  2 Li px         
+ 
+ Vector   22  Occ=0.000000D+00  E= 8.824127D-02
+              MO Center= -2.3D-11,  6.6D-11,  1.8D-11, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.144128  1 Li s                 33      2.144128  2 Li s          
+     6     -1.883511  1 Li s                 29     -1.883511  2 Li s          
+    14     -0.697607  1 Li s                 37     -0.697607  2 Li s          
+     9      0.356780  1 Li pz                32     -0.356780  2 Li pz         
+    13     -0.297547  1 Li pz                36      0.297547  2 Li pz         
+ 
+ Vector   23  Occ=0.000000D+00  E= 1.079499D-01
+              MO Center= -1.2D-11, -3.9D-12,  5.3D-12, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.907747  1 Li px                34     -1.907747  2 Li px         
+    15     -1.234655  1 Li px                38      1.234655  2 Li px         
+     7     -1.091392  1 Li px                30      1.091392  2 Li px         
+    12      0.632148  1 Li py                35     -0.632148  2 Li py         
+    16     -0.409113  1 Li py                39      0.409113  2 Li py         
+ 
+ Vector   24  Occ=0.000000D+00  E= 1.079499D-01
+              MO Center=  1.8D-11, -5.4D-11, -7.5D-14, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.907747  1 Li py                35     -1.907747  2 Li py         
+    16     -1.234655  1 Li py                39      1.234655  2 Li py         
+     8     -1.091392  1 Li py                31      1.091392  2 Li py         
+    11     -0.632148  1 Li px                34      0.632148  2 Li px         
+    15      0.409113  1 Li px                38     -0.409113  2 Li px         
+ 
+ Vector   25  Occ=0.000000D+00  E= 1.107228D-01
+              MO Center= -7.3D-12,  5.8D-11, -3.2D-12, r^2= 2.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     30.341026  1 Li s                 37    -30.341026  2 Li s          
+    10     -7.707764  1 Li s                 33      7.707764  2 Li s          
+    17      6.730489  1 Li pz                40      6.730489  2 Li pz         
+    13     -1.646758  1 Li pz                36     -1.646758  2 Li pz         
+     6      1.379338  1 Li s                 29     -1.379338  2 Li s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 1.851727D-01
+              MO Center=  6.1D-14,  3.7D-13,  7.4D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     -7.726785  1 Li s                 37      7.726785  2 Li s          
+    10      7.443644  1 Li s                 33     -7.443644  2 Li s          
+    13      3.545389  1 Li pz                36      3.545389  2 Li pz         
+     6     -2.553374  1 Li s                 29      2.553374  2 Li s          
+    17     -1.971765  1 Li pz                40     -1.971765  2 Li pz         
+ 
+ Vector   27  Occ=0.000000D+00  E= 3.821555D-01
+              MO Center=  7.4D-14,  4.1D-14, -8.7D-14, r^2= 9.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.962084  1 Li pz                32     -0.962084  2 Li pz         
+    13     -0.896573  1 Li pz                36      0.896573  2 Li pz         
+     5     -0.677467  1 Li pz                28      0.677467  2 Li pz         
+    17      0.429800  1 Li pz                40     -0.429800  2 Li pz         
+    23     -0.409016  1 Li dzz               46     -0.409016  2 Li dzz        
+ 
+ Vector   28  Occ=0.000000D+00  E= 3.864492D-01
+              MO Center= -5.7D-14, -3.4D-14, -9.1D-14, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.962527  1 Li dxz               43     -0.962527  2 Li dxz        
+    22      0.526841  1 Li dyz               45     -0.526841  2 Li dyz        
+     7     -0.136896  1 Li px                30     -0.136896  2 Li px         
+    11      0.096365  1 Li px                34      0.096365  2 Li px         
+     8     -0.074930  1 Li py                31     -0.074930  2 Li py         
+ 
+ Vector   29  Occ=0.000000D+00  E= 3.864492D-01
+              MO Center=  1.2D-14, -2.1D-14, -9.2D-14, r^2= 4.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.962527  1 Li dyz               45     -0.962527  2 Li dyz        
+    20     -0.526841  1 Li dxz               43      0.526841  2 Li dxz        
+     8     -0.136896  1 Li py                31     -0.136896  2 Li py         
+    12      0.096365  1 Li py                35      0.096365  2 Li py         
+     7      0.074930  1 Li px                30      0.074930  2 Li px         
+ 
+ Vector   30  Occ=0.000000D+00  E= 4.124082D-01
+              MO Center=  5.3D-13, -9.8D-13,  1.8D-12, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      6.997583  1 Li s                 37     -6.997583  2 Li s          
+     9     -2.040752  1 Li pz                32     -2.040752  2 Li pz         
+    17      1.419193  1 Li pz                40      1.419193  2 Li pz         
+    13      1.118659  1 Li pz                36      1.118659  2 Li pz         
+     5      0.835164  1 Li pz                28      0.835164  2 Li pz         
+ 
+ Vector   31  Occ=0.000000D+00  E= 4.216853D-01
+              MO Center=  8.4D-15, -8.4D-15, -2.1D-14, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.189112  1 Li dxy               42      1.189112  2 Li dxy        
+ 
+ Vector   32  Occ=0.000000D+00  E= 4.216853D-01
+              MO Center=  8.0D-15, -1.0D-14,  7.2D-14, r^2= 4.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.594556  1 Li dxx               21     -0.594556  1 Li dyy        
+    41      0.594556  2 Li dxx               44     -0.594556  2 Li dyy        
+ 
+ Vector   33  Occ=0.000000D+00  E= 4.350593D-01
+              MO Center= -1.6D-13, -2.4D-13, -3.4D-10, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.836352  1 Li py                31      0.836352  2 Li py         
+     4     -0.746884  1 Li py                27     -0.746884  2 Li py         
+     7      0.571223  1 Li px                30      0.571223  2 Li px         
+     3     -0.510117  1 Li px                26     -0.510117  2 Li px         
+    12     -0.502762  1 Li py                35     -0.502762  2 Li py         
+ 
+ Vector   34  Occ=0.000000D+00  E= 4.350593D-01
+              MO Center=  3.4D-13, -2.4D-13, -3.1D-11, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.836352  1 Li px                30      0.836352  2 Li px         
+     3     -0.746884  1 Li px                26     -0.746884  2 Li px         
+     8     -0.571223  1 Li py                31     -0.571223  2 Li py         
+     4      0.510117  1 Li py                27      0.510117  2 Li py         
+    11     -0.502762  1 Li px                34     -0.502762  2 Li px         
+ 
+ Vector   35  Occ=0.000000D+00  E= 4.368198D-01
+              MO Center=  2.3D-13,  4.1D-13,  3.6D-10, r^2= 8.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.136137  1 Li py                31     -1.136137  2 Li py         
+    12     -0.952649  1 Li py                35      0.952649  2 Li py         
+     4     -0.785495  1 Li py                27      0.785495  2 Li py         
+     7      0.636614  1 Li px                30     -0.636614  2 Li px         
+    11     -0.533800  1 Li px                34      0.533800  2 Li px         
+ 
+ Vector   36  Occ=0.000000D+00  E= 4.368198D-01
+              MO Center= -7.9D-13,  4.4D-13,  1.3D-11, r^2= 8.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.136137  1 Li px                30     -1.136137  2 Li px         
+    11     -0.952649  1 Li px                34      0.952649  2 Li px         
+     3     -0.785495  1 Li px                26      0.785495  2 Li px         
+     8     -0.636614  1 Li py                31      0.636614  2 Li py         
+    12      0.533800  1 Li py                35     -0.533800  2 Li py         
+ 
+ Vector   37  Occ=0.000000D+00  E= 4.849329D-01
+              MO Center=  6.7D-15, -1.2D-14,  2.1D-14, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      1.263786  1 Li dxy               42     -1.263786  2 Li dxy        
+ 
+ Vector   38  Occ=0.000000D+00  E= 4.849329D-01
+              MO Center=  6.7D-15, -1.1D-14, -7.1D-14, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.631893  1 Li dxx               21     -0.631893  1 Li dyy        
+    41     -0.631893  2 Li dxx               44      0.631893  2 Li dyy        
+ 
+ Vector   39  Occ=0.000000D+00  E= 5.625816D-01
+              MO Center= -9.5D-14,  2.2D-13,  3.6D-13, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      1.239602  1 Li s                 29      1.239602  2 Li s          
+    10     -0.781670  1 Li s                 33     -0.781670  2 Li s          
+    23     -0.775953  1 Li dzz               46     -0.775953  2 Li dzz        
+     9     -0.684437  1 Li pz                32      0.684437  2 Li pz         
+     5      0.669617  1 Li pz                28     -0.669617  2 Li pz         
+ 
+ Vector   40  Occ=0.000000D+00  E= 6.193943D-01
+              MO Center= -3.4D-15, -6.5D-15,  3.1D-14, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.105409  1 Li dxz               43      1.105409  2 Li dxz        
+    22      1.044145  1 Li dyz               45      1.044145  2 Li dyz        
+     7      0.372575  1 Li px                30     -0.372575  2 Li px         
+     8      0.351926  1 Li py                31     -0.351926  2 Li py         
+    11     -0.164406  1 Li px                34      0.164406  2 Li px         
+ 
+ Vector   41  Occ=0.000000D+00  E= 6.193943D-01
+              MO Center=  1.9D-14, -2.1D-14,  2.3D-14, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22     -1.105409  1 Li dyz               45     -1.105409  2 Li dyz        
+    20      1.044145  1 Li dxz               43      1.044145  2 Li dxz        
+     8     -0.372575  1 Li py                31      0.372575  2 Li py         
+     7      0.351926  1 Li px                30     -0.351926  2 Li px         
+    12      0.164406  1 Li py                35     -0.164406  2 Li py         
+ 
+ Vector   42  Occ=0.000000D+00  E= 7.642412D-01
+              MO Center= -5.6D-14,  1.0D-13,  2.5D-13, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      7.632884  1 Li s                 37     -7.632884  2 Li s          
+    10     -2.236693  1 Li s                 33      2.236693  2 Li s          
+    17      1.664576  1 Li pz                23     -1.668280  1 Li dzz        
+    40      1.664576  2 Li pz                46      1.668280  2 Li dzz        
+     9     -1.234874  1 Li pz                32     -1.234874  2 Li pz         
+ 
+ Vector   43  Occ=0.000000D+00  E= 8.239190D-01
+              MO Center= -3.0D-13,  7.3D-13,  9.5D-13, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      5.042357  1 Li s                 29      5.042357  2 Li s          
+    10     -2.093251  1 Li s                 33     -2.093251  2 Li s          
+    18     -1.675748  1 Li dxx               21     -1.675748  1 Li dyy        
+    41     -1.675748  2 Li dxx               44     -1.675748  2 Li dyy        
+    23     -1.337083  1 Li dzz               46     -1.337083  2 Li dzz        
+ 
+ Vector   44  Occ=0.000000D+00  E= 1.011505D+00
+              MO Center= -1.8D-13,  3.6D-13, -1.2D-12, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14     15.059540  1 Li s                 37    -15.059540  2 Li s          
+    10     -9.095144  1 Li s                 33      9.095144  2 Li s          
+     6      8.111159  1 Li s                 29     -8.111159  2 Li s          
+    17      3.435999  1 Li pz                40      3.435999  2 Li pz         
+    13     -2.950462  1 Li pz                36     -2.950462  2 Li pz         
+ 
+ Vector   45  Occ=0.000000D+00  E= 3.572926D+00
+              MO Center= -1.2D-14,  5.4D-14,  7.4D-14, r^2= 3.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -1.617646  1 Li s                 29     -1.617646  2 Li s          
+     2      1.525742  1 Li s                 25      1.525742  2 Li s          
+     1     -1.221358  1 Li s                 24     -1.221358  2 Li s          
+    10      0.832369  1 Li s                 33      0.832369  2 Li s          
+    18      0.382686  1 Li dxx               21      0.382686  1 Li dyy        
+ 
+ Vector   46  Occ=0.000000D+00  E= 3.916747D+00
+              MO Center= -6.3D-15,  4.3D-14, -5.5D-14, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      9.281697  1 Li s                 37     -9.281697  2 Li s          
+    10     -5.557407  1 Li s                 33      5.557407  2 Li s          
+     6      4.061378  1 Li s                 29     -4.061378  2 Li s          
+    17      2.141226  1 Li pz                40      2.141226  2 Li pz         
+    13     -1.937245  1 Li pz                36     -1.937245  2 Li pz         
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          98.212688737367           0.000000000000           0.000000000000
+           0.000000000000          98.212688737367           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -3.000000     -3.000000      6.000000
+ 
+     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+ 
+     2   2 0 0    -12.480284     -6.240142     -6.240142      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 2 0    -12.480284     -6.240142     -6.240142      0.000000
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -3.713554    -22.854359    -22.854359     41.995163
+ 
+
+ Parallel integral file used       4 records with       0 large values
+
+
+ HESSIAN: the one electron contributions are done in       0.0s
+
+
+ HESSIAN: 2-el 1st deriv. term done in                     0.1s
+
+
+ HESSIAN: 2-el 2nd deriv. term done in                     0.6s
+
+  stpr_wrt_fd_from_sq: overwrite of existing file:./li2freq.hess
+ stpr_wrt_fd_dipole: overwrite of existing file./li2freq.fd_ddipole
+
+ HESSIAN: the two electron contributions are done in       3.2s
+
+                                NWChem CPHF Module
+                                ------------------
+ 
+ 
+  scftype          =     RHF 
+  nclosed          =        3
+  nopen            =        0
+  variables        =      129
+  # of vectors     =        6
+  tolerance        = 0.10D-03
+  level shift      = 0.00D+00
+  max iterations   =       50
+  max subspace     =       60
+
+
+ Integral file          = ./li2freq.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     21        Max. records in file   = 185262
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 2.216D+04 #integrals = 1.674D+05 #direct =  0.0% #cached =100.0%
+
+ Grid integrated density:       5.999999999665
+ Requested integration accuracy:   0.10E-13
+ SCF residual:   1.601778129212148E-006
+
+
+Iterative solution of linear equations
+  No. of variables      129
+  No. of equations        6
+  Maximum subspace       60
+        Iterations       50
+       Convergence  1.0D-04
+        Start time      6.7
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      6    2.34D-02       7.5
+     2     12    3.35D-03       8.4
+     3     18    7.16D-04       9.3
+     4     24    1.21D-04      10.1
+     5     30    1.40D-05      11.0
+
+ Parallel integral file used       4 records with       0 large values
+
+ HESSIAN: the CPHF contributions are done
+  stpr_wrt_fd_from_sq: overwrite of existing file:./li2freq.hess
+ stpr_wrt_fd_dipole: overwrite of existing file./li2freq.fd_ddipole
+
+ Derivative Dipole
+
+  
+  
+ X vector of derivative dipole (au) [debye/angstrom]
+ d_dipole_x/<atom=   1,x> =    -0.0000     [   -0.0000]
+ d_dipole_x/<atom=   1,y> =    -0.0000     [   -0.0000]
+ d_dipole_x/<atom=   1,z> =     0.0000     [    0.0000]
+ d_dipole_x/<atom=   2,x> =    -0.0000     [   -0.0000]
+ d_dipole_x/<atom=   2,y> =    -0.0000     [   -0.0000]
+ d_dipole_x/<atom=   2,z> =    -0.0000     [   -0.0000]
+  
+ Y vector of derivative dipole (au) [debye/angstrom]
+ d_dipole_y/<atom=   1,x> =    -0.0000     [   -0.0000]
+ d_dipole_y/<atom=   1,y> =    -0.0000     [   -0.0000]
+ d_dipole_y/<atom=   1,z> =    -0.0000     [   -0.0000]
+ d_dipole_y/<atom=   2,x> =    -0.0000     [   -0.0000]
+ d_dipole_y/<atom=   2,y> =    -0.0000     [   -0.0000]
+ d_dipole_y/<atom=   2,z> =     0.0000     [    0.0000]
+  
+ Z vector of derivative dipole (au) [debye/angstrom]
+ d_dipole_z/<atom=   1,x> =    -0.0000     [   -0.0000]
+ d_dipole_z/<atom=   1,y> =    -0.0000     [   -0.0000]
+ d_dipole_z/<atom=   1,z> =    -0.0000     [   -0.0001]
+ d_dipole_z/<atom=   2,x> =    -0.0000     [   -0.0000]
+ d_dipole_z/<atom=   2,y> =     0.0000     [    0.0000]
+ d_dipole_z/<atom=   2,z> =    -0.0000     [   -0.0001]
+  
+  
+ HESSIAN: the Hessian is done
+ 
+ 
+  Vibrational analysis via the FX method 
+ 
+  See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
+ 
+  Vib: Default input used 
+ 
+  Nuclear Hessian passed symmetry test 
+ 
+
+
+ ---------------------------- Atom information ----------------------------
+     atom    #        X              Y              Z            mass
+ --------------------------------------------------------------------------
+    Li       1  0.0000000D+00  0.0000000D+00 -2.6455990D+00  7.0160000D+00
+    Li       2  0.0000000D+00  0.0000000D+00  2.6455990D+00  7.0160000D+00
+ --------------------------------------------------------------------------
+
+
+
+
+          ----------------------------------------------------
+          MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
+          ----------------------------------------------------
+
+
+               1            2            3            4            5            6
+   ----- ----- ----- ----- -----
+    1   -1.82993D-05
+    2   -1.07351D-11 -1.82993D-05
+    3    6.49642D-12 -2.81106D-12  1.78174D+00
+    4    5.94414D-07 -1.30869D-12  3.59608D-13 -1.82994D-05
+    5   -1.30536D-12  5.94416D-07 -7.16204D-14  3.32215D-12 -1.82993D-05
+    6    2.30675D-13  2.46191D-13 -1.78445D+00 -6.41392D-12  2.98396D-12  1.78174D+00
+
+
+
+          -------------------------------------------------
+          NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
+          -------------------------------------------------
+                 (Frequencies expressed in cm-1)
+
+                    1           2           3           4           5           6
+ 
+ Frequency         -8.46       -0.71       -0.71       -0.68       -0.68      306.98
+ 
+           1    -0.00000    -0.25311    -0.08486     0.24471     0.10670    -0.00000
+           2     0.00000    -0.08486     0.25311     0.10670    -0.24471     0.00000
+           3     0.26696    -0.00000    -0.00000     0.00000    -0.00000    -0.26696
+           4     0.00000     0.25311     0.08486     0.24470     0.10670    -0.00000
+           5    -0.00000     0.08486    -0.25311     0.10670    -0.24470     0.00000
+           6     0.26696    -0.00000    -0.00000     0.00000     0.00000     0.26696
+
+
+
+ ----------------------------------------------------------------------------
+ Normal Eigenvalue ||         Derivative Dipole Moments (debye/angs)
+  Mode   [cm**-1]  ||      [d/dqX]             [d/dqY]           [d/dqZ]
+ ------ ---------- || ------------------ ------------------ -----------------
+    1       -8.463 ||      -0.000              -0.000            -0.000
+    2       -0.707 ||      -0.000               0.000            -0.000
+    3       -0.707 ||       0.000              -0.000             0.000
+    4       -0.684 ||      -0.000              -0.000            -0.000
+    5       -0.684 ||      -0.000               0.000            -0.000
+    6      306.978 ||      -0.000               0.000            -0.000
+ ----------------------------------------------------------------------------
+
+
+
+  
+  
+ ----------------------------------------------------------------------------
+ Normal Eigenvalue ||                 Infra Red Intensities
+  Mode   [cm**-1]  || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
+ ------ ---------- || -------------- ----------------- ---------- -----------
+    1       -8.463 ||    0.000000           0.000         0.000      59.356
+    2       -0.707 ||    0.000000           0.000         0.000       0.000
+    3       -0.707 ||    0.000000           0.000         0.000       0.000
+    4       -0.684 ||    0.000000           0.000         0.000       0.322
+    5       -0.684 ||    0.000000           0.000         0.000       0.322
+    6      306.978 ||    0.000000           0.000         0.000       0.000
+ ----------------------------------------------------------------------------
+
+
+
+ 
+ 
+        Vibrational analysis via the FX method 
+  --- with translations and rotations projected out ---
+  --- via the Eckart algorithm                      ---
+ Dependent rotation vector no.                     3
+  found in ECKART; assuming linear geometry
+ Projected Nuclear Hessian trans-rot subspace norm:1.2037D-35
+                         (should be close to zero!) 
+
+          --------------------------------------------------------
+          MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
+          --------------------------------------------------------
+
+
+               1            2            3            4            5            6
+   ----- ----- ----- ----- -----
+    1    0.00000D+00
+    2    1.79900D-27  0.00000D+00
+    3    8.99499D-28  4.49750D-28  1.78310D+00
+    4    0.00000D+00  2.24875D-28  8.99499D-28  0.00000D+00
+    5    0.00000D+00  0.00000D+00  4.49750D-28 -4.49750D-28  0.00000D+00
+    6   -8.71390D-28 -4.77859D-28 -1.78310D+00  0.00000D+00 -4.49750D-28  1.78310D+00
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          98.212688737367           0.000000000000           0.000000000000
+           0.000000000000          98.212688737367           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+
+ Rotational Constants
+ --------------------
+ A=   0.000000 cm-1  (  0.000000 K)
+ B=   0.612957 cm-1  (  0.881889 K)
+ C=   0.612957 cm-1  (  0.881889 K)
+
+
+ Temperature                      =   298.15K
+ frequency scaling parameter      =   1.0000
+
+
+ Linear Molecule                   
+
+ Zero-Point correction to Energy  =    0.439 kcal/mol  (  0.000699 au)
+ Thermal correction to Energy     =    2.177 kcal/mol  (  0.003470 au)
+ Thermal correction to Enthalpy   =    2.769 kcal/mol  (  0.004413 au)
+
+ Total Entropy                    =   47.404 cal/mol-K
+   - Translational                =   33.849 cal/mol-K (mol. weight =  14.0320)
+   - Rotational                   =   12.176 cal/mol-K (symmetry #  =        2)
+   - Vibrational                  =    1.378 cal/mol-K
+
+ Cv (constant volume heat capacity) =    6.625 cal/mol-K
+   - Translational                  =    2.979 cal/mol-K
+   - Rotational                     =    1.986 cal/mol-K
+   - Vibrational                    =    1.660 cal/mol-K
+
+
+
+          -------------------------------------------------
+          NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
+          -------------------------------------------------
+             (Projected Frequencies expressed in cm-1)
+
+                    1           2           3           4           5           6
+ 
+ P.Frequency       -0.00        0.00        0.00        0.00        0.00      306.98
+ 
+           1     0.00000     0.37753     0.00000     0.00000     0.00000     0.00000
+           2     0.00000     0.00000     0.37753     0.00000     0.00000     0.00000
+           3     0.26696     0.00000     0.00000     0.00000     0.00000    -0.26696
+           4     0.00000     0.00000     0.00000     0.37753     0.00000     0.00000
+           5     0.00000     0.00000     0.00000     0.00000     0.37753     0.00000
+           6     0.26696     0.00000     0.00000     0.00000     0.00000     0.26696
+
+
+
+ ----------------------------------------------------------------------------
+ Normal Eigenvalue ||    Projected Derivative Dipole Moments (debye/angs)
+  Mode   [cm**-1]  ||      [d/dqX]             [d/dqY]           [d/dqZ]
+ ------ ---------- || ------------------ ------------------ -----------------
+    1       -0.000 ||      -0.000              -0.000            -0.000
+    2        0.000 ||      -0.000              -0.000            -0.000
+    3        0.000 ||      -0.000              -0.000            -0.000
+    4        0.000 ||      -0.000              -0.000            -0.000
+    5        0.000 ||      -0.000              -0.000             0.000
+    6      306.978 ||      -0.000               0.000            -0.000
+ ----------------------------------------------------------------------------
+
+
+
+  
+  
+ ----------------------------------------------------------------------------
+ Normal Eigenvalue ||           Projected Infra Red Intensities
+  Mode   [cm**-1]  || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
+ ------ ---------- || -------------- ----------------- ---------- -----------
+    1       -0.000 ||    0.000000           0.000         0.000      59.356
+    2        0.000 ||    0.000000           0.000         0.000       0.161
+    3        0.000 ||    0.000000           0.000         0.000       0.161
+    4        0.000 ||    0.000000           0.000         0.000       0.161
+    5        0.000 ||    0.000000           0.000         0.000       0.161
+    6      306.978 ||    0.000000           0.000         0.000       0.000
+ ----------------------------------------------------------------------------
+
+
+
+ vib:animation  F
+
+ Task  times  cpu:        8.9s     wall:        8.9s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls: 1299     1260     2.11e+05 3.47e+04 7.34e+04  152        0     6610     
+number of processes/call -2.05e+13 -2.04e+14 8.96e+13 0.00e+00 0.00e+00
+bytes total:             5.53e+08 2.58e+07 2.67e+08 1.03e+03 0.00e+00 5.29e+04
+bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 842656 bytes
+ 
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        26	        62
+	current total bytes		         0	         0
+	maximum total bytes		  21457680	  82962920
+	maximum total K-bytes		     21458	     82963
+	maximum total M-bytes		        22	        83
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       11.0s     wall:       11.0s
diff --git a/QA/tests/libxc_ne2p_wb97x/libxc_ne2p_wb97x.nw b/QA/tests/libxc_ne2p_wb97x/libxc_ne2p_wb97x.nw
new file mode 100644
index 00000000000..eb56661a9d4
--- /dev/null
+++ b/QA/tests/libxc_ne2p_wb97x/libxc_ne2p_wb97x.nw
@@ -0,0 +1,43 @@
+echo
+start ne2p
+
+charge +1
+#table XI of doi:10.1063/1.2834918
+#De=E(X)+E(X+)−E(X2+,Re)
+#627.51*(257.202689445028-128.163843993850-128.952762940824)=54.0
+
+
+geometry ne 
+ne 0.   0.  0.
+end
+geometry ne2 
+ne 0.   0.9 0.
+ne 0.  -0.9 0.
+end
+
+basis "ao basis" spherical
+* library aug-cc-pvqz
+end
+
+set geometry ne2
+dft
+mult 2
+#xc wb97x
+xc hyb_gga_xc_wb97x 
+grid xfine
+convergence energy 1d-9
+noprint "final vectors analysis" multipole
+end
+task dft optimize
+
+set geometry ne
+dft
+mult 2
+end
+task dft
+
+charge 0
+dft
+mult 1
+end
+task dft
diff --git a/QA/tests/libxc_ne2p_wb97x/libxc_ne2p_wb97x.out b/QA/tests/libxc_ne2p_wb97x/libxc_ne2p_wb97x.out
new file mode 100644
index 00000000000..eb3f729c87e
--- /dev/null
+++ b/QA/tests/libxc_ne2p_wb97x/libxc_ne2p_wb97x.out
@@ -0,0 +1,2656 @@
+ argument  1 = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_ne2p_wb97x/libxc_ne2p_wb97x.nw
+ 
+
+
+============================== echo of input deck ==============================
+echo
+start ne2p
+
+charge +1
+#table XI of doi:10.1063/1.2834918
+#De=E(X)+E(X+)−E(X2+,Re)
+#627.51*(257.202689445028-128.163843993850-128.952762940824)=54.0
+
+
+geometry ne
+ne 0.   0.  0.
+end
+geometry ne2
+ne 0.   0.9 0.
+ne 0.  -0.9 0.
+end
+
+basis "ao basis" spherical
+* library aug-cc-pvqz
+end
+
+set geometry ne2
+dft
+mult 2
+#xc wb97x
+xc hyb_gga_xc_wb97x
+grid xfine
+convergence energy 1d-9
+noprint "final vectors analysis" multipole
+end
+task dft optimize
+
+set geometry ne
+dft
+mult 2
+end
+task dft
+
+charge 0
+dft
+mult 1
+end
+task dft
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem-cache1/bin/MACX64/nwchem
+    date            = Thu Jul  1 11:30:14 2021
+
+    compiled        = Wed_Jun_30_22:43:23_2021
+    source          = /Users/edo/nwchem/nwchem-cache1
+    nwchem branch   = 7.0.0
+    nwchem revision = 81fb0583ab
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_ne2p_wb97x/libxc_ne2p_wb97x.nw
+    prefix          = ne2p.
+    data base       = ./ne2p.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+
+ Scaling coordinates for geometry "ne" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ 
+ 
+                                Geometry "ne" -> ""
+                                -------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ne                  10.0000     0.00000000     0.00000000     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ne                19.992440
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+            XYZ format geometry
+            -------------------
+     1
+ ne
+ ne                    0.00000000     0.00000000     0.00000000
+ 
+
+ Scaling coordinates for geometry "ne2" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ ORDER OF PRIMARY AXIS IS BEING SET TO 4
+ D4H symmetry detected
+
+          ------
+          auto-z
+          ------
+     1 autoz failed with cvr_scaling = 1.2 changing to 1.3
+     2 autoz failed with cvr_scaling = 1.3 changing to 1.4
+     3 autoz failed with cvr_scaling = 1.4 changing to 1.5
+     4 autoz failed with cvr_scaling = 1.5 changing to 1.6
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                              Geometry "ne2" -> "  "
+                              ----------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ne                  10.0000     0.00000000     0.00000000     0.90000000
+    2 ne                  10.0000     0.00000000     0.00000000    -0.90000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ne                19.992440
+ 
+
+ Effective nuclear repulsion energy (a.u.)      29.3987360555
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.80000
+ 
+ 
+            XYZ format geometry
+            -------------------
+     2
+ ne2
+ ne                    0.00000000     0.00000000     0.90000000
+ ne                    0.00000000     0.00000000    -0.90000000
+ 
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvqz                 on all atoms 
+
+
+ 
+ 
+                           NWChem Geometry Optimization
+                           ----------------------------
+ 
+ 
+  no constraints, skipping   0.000000000000000E+000
+ maximum gradient threshold         (gmax) =   0.000450
+ rms gradient threshold             (grms) =   0.000300
+ maximum cartesian step threshold   (xmax) =   0.001800
+ rms cartesian step threshold       (xrms) =   0.001200
+ fixed trust radius                (trust) =   0.300000
+ maximum step size to saddle      (sadstp) =   0.100000
+ energy precision                  (eprec) =   5.0D-06
+ maximum number of steps          (nptopt) =   20
+ initial hessian option           (inhess) =    0
+ line search option               (linopt) =    1
+ hessian update option            (modupd) =    1
+ saddle point option              (modsad) =    0
+ initial eigen-mode to follow     (moddir) =    0
+ initial variable to follow       (vardir) =    0
+ follow first negative mode     (firstneg) =    T
+ apply conjugacy                    (opcg) =    F
+ source of zmatrix                         =   autoz   
+
+
+          -------------------
+          Energy Minimization
+          -------------------
+
+ 
+ Names of Z-matrix variables 
+    1         
+ 
+ Variables with the same non-blank name are constrained to be equal
+ 
+ 
+ Using diagonal initial Hessian 
+ Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10
+
+          --------
+          Step   0
+          --------
+ 
+ 
+                           Geometry "geometry" -> "ne2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ne                  10.0000     0.00000000     0.00000000     0.90000000
+    2 ne                  10.0000     0.00000000     0.00000000    -0.90000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ne                19.992440
+ 
+
+ Effective nuclear repulsion energy (a.u.)      29.3987360555
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  ne (Neon)
+  ---------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  9.99200000E+04  0.000086
+  1 S  1.49600000E+04  0.000669
+  1 S  3.39900000E+03  0.003518
+  1 S  9.58900000E+02  0.014667
+  1 S  3.11200000E+02  0.050962
+  1 S  1.11700000E+02  0.143744
+  1 S  4.33200000E+01  0.304562
+  1 S  1.78000000E+01  0.400105
+  1 S  7.50300000E+00  0.218644
+ 
+  2 S  9.99200000E+04 -0.000020
+  2 S  1.49600000E+04 -0.000158
+  2 S  3.39900000E+03 -0.000824
+  2 S  9.58900000E+02 -0.003500
+  2 S  3.11200000E+02 -0.012233
+  2 S  1.11700000E+02 -0.037017
+  2 S  4.33200000E+01 -0.086113
+  2 S  1.78000000E+01 -0.158381
+  2 S  7.50300000E+00 -0.114288
+ 
+  3 S  2.33700000E+00  1.000000
+ 
+  4 S  9.00100000E-01  1.000000
+ 
+  5 S  3.30100000E-01  1.000000
+ 
+  6 S  1.05400000E-01  1.000000
+ 
+  7 P  9.96800000E+01  0.006566
+  7 P  2.31500000E+01  0.045979
+  7 P  7.10800000E+00  0.173419
+ 
+  8 P  2.44100000E+00  1.000000
+ 
+  9 P  8.33900000E-01  1.000000
+ 
+ 10 P  2.66200000E-01  1.000000
+ 
+ 11 P  8.17800000E-02  1.000000
+ 
+ 12 D  6.47100000E+00  1.000000
+ 
+ 13 D  2.21300000E+00  1.000000
+ 
+ 14 D  7.47000000E-01  1.000000
+ 
+ 15 D  2.73000000E-01  1.000000
+ 
+ 16 F  4.65700000E+00  1.000000
+ 
+ 17 F  1.52400000E+00  1.000000
+ 
+ 18 F  6.89000000E-01  1.000000
+ 
+ 19 G  2.98300000E+00  1.000000
+ 
+ 20 G  1.22400000E+00  1.000000
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        22
+        a1u         2
+        a2g         2
+        a2u        22
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         38
+        eu         38
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+  itol2e modified to match energy
+  convergence criterion.
+  tol_rho modified to match energy
+  convergence criterion.
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                  hyb_gga_xc_wb97x  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:        -257.08751146
+
+ Renormalizing density from      20.00 to     19
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -249.349641
+ 1-e energy   =    -402.738947
+ 2-e energy   =     123.990570
+ HOMO         =      -1.371529
+ LUMO         =      -0.085748
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+
+ !! scf_movecs_sym_adapt:   42 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   34 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 a1g     
+     6 eu          7 eu          8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b1g        20 b2g     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+
+ !! scf_movecs_sym_adapt:   42 vectors were symmetry contaminated
+
+  Symmetry fudging
+
+ !! scf_movecs_sym_adapt:   34 vectors were symmetry contaminated
+
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 a1g     
+     6 eu          7 eu          8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b1g        20 b2g     
+ 
+   Time after variat. SCF:      1.6
+   Time prior to 1st pass:      1.6
+
+ Grid_pts file          = ./ne2p.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     54        Max. recs in file   =   1034458
+
+ Grid integrated density:      18.999999789916
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.44            12441812
+          Stack Space remaining (MW):       13.11            13105828
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -257.1651869956 -2.87D+02  7.84D-04  2.59D-01    22.0
+                                                     9.34D-04  2.69D-01
+ Grid integrated density:      18.999999776549
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2   -257.1884547155 -2.33D-02  3.43D-04  9.61D-02    45.6
+                                                     2.92D-04  7.43D-02
+ d= 0,ls=0.0,diis     3   -257.2024650114 -1.40D-02  2.35D-05  5.48D-04    79.6
+                                                     5.00D-05  1.16D-03
+ d= 0,ls=0.0,diis     4   -257.2026550591 -1.90D-04  8.20D-06  1.41D-05   113.3
+                                                     6.54D-06  4.36D-06
+ d= 0,ls=0.0,diis     5   -257.2026591053 -4.05D-06  6.69D-07  1.05D-07   145.7
+                                                     8.98D-07  2.87D-07
+ d= 0,ls=0.0,diis     6   -257.2026591722 -6.69D-08  1.75D-07  9.41D-09   178.4
+                                                     2.02D-07  1.18D-08
+ d= 0,ls=0.0,diis     7   -257.2026591756 -3.38D-09  2.71D-08  1.52D-10   211.7
+                                                     2.77D-08  7.61D-11
+ d= 0,ls=0.0,diis     8   -257.2026591756 -6.34D-11  3.82D-09  2.05D-12   245.2
+                                                     3.76D-09  9.97D-13
+
+
+         Total DFT energy =     -257.202659175642
+      One electron energy =     -413.719173859126
+           Coulomb energy =      151.565832474049
+    Exchange-Corr. energy =      -24.448053846104
+ Nuclear repulsion energy =       29.398736055539
+
+ Numeric. integr. density =       18.999999999242
+
+     Total iterative time =    243.5s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               3.0          3.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               3.0          2.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                2.0          2.0
+                     eu                2.0          2.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      2      1      3      4      9      6      5     10      8      7
+ overlap   1.000  1.000  1.000  1.000  0.999  0.989  0.989  0.999  0.825  0.825
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     17     18     19     20
+ overlap   1.000  1.000  0.866  0.866  1.000  0.762  0.762  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     25     23     24     28     26     27     30     29
+ overlap   0.998  0.998  0.999  1.000  1.000  0.981  0.724  0.724  0.986  0.986
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     33     32     34     35     36     37     39     38     40
+ overlap   0.981  0.992  0.992  1.000  1.000  1.000  1.000  0.997  0.997  0.998
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     43     42     44     45     49     48     46     47     50
+ overlap   0.998  0.998  0.998  1.000  1.000  1.000  1.000  0.956  0.956  1.000
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     51     52     53     54     56     55     57     59     58     60
+ overlap   0.738  0.738  0.991  0.991  1.000  1.000  1.000  0.997  0.997  0.999
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     61     62     63     64     65     66     68     67     69     71
+ overlap   0.989  0.989  0.993  0.993  0.999  1.000  0.774  0.774  1.000  1.000
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     70     72     73     74     75     76     77     79     78     80
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  0.998  0.998  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     84     85     86     87     88     91     90
+ overlap   1.000  1.000  1.000  0.932  0.932  1.000  0.987  0.987  1.000  1.000
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     89     93     92     95     94     99     98     97     96    100
+ overlap   1.000  1.000  1.000  1.000  1.000  0.998  0.998  0.992  0.992  0.996
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    101    102    103    104    106    105    107    108    109    110
+ overlap   0.996  1.000  1.000  1.000  1.000  1.000  1.000  0.998  0.998  1.000
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    112    111    113    114    115    116    117    118    120    119
+ overlap   0.999  0.999  1.000  1.000  1.000  1.000  1.000  1.000  0.916  0.916
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    121    122    124    123    126    125    127    128    129    130
+ overlap   0.995  0.995  1.000  1.000  1.000  1.000  0.967  0.967  1.000  1.000
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    131    132    134    133    135    136    138    137    139    140
+ overlap   1.000  1.000  0.881  0.881  1.000  1.000  0.942  0.942  0.995  0.995
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    142    141    143    144    145    146    147    150    151    154
+ overlap   0.997  0.997  1.000  1.000  1.000  0.830  0.830  0.999  0.999  0.992
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    148    149    152    153    155    157    156    158    159    160
+ overlap   1.000  1.000  1.000  1.000  0.992  0.992  0.992  1.000  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7530 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         115.658748167194           0.000000000000           0.000000000000
+           0.000000000000         115.658748167194           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                  hyb_gga_xc_wb97x  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 ne      0.000000   0.000000   1.700753    0.000000   0.000000   0.002665
+   2 ne      0.000000   0.000000  -1.700753   -0.000000   0.000000  -0.002665
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.02   |      84.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.02   |      84.01   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@    0    -257.20265918  0.0D+00  0.00267  0.00267  0.00000  0.00000    330.0
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.80000    0.00267
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        22
+        a1u         2
+        a2g         2
+        a2u        22
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         38
+        eu         38
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                  hyb_gga_xc_wb97x  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a1g         4 a2u         5 a1g     
+     6 eu          7 eu          8 a2u         9 eg         10 eg      
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 eg          8 eg          9 a1g        10 a2u     
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+   Time after variat. SCF:    330.5
+   Time prior to 1st pass:    330.5
+
+ Grid_pts file          = ./ne2p.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     54        Max. recs in file   =   1034205
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.44            12441812
+          Stack Space remaining (MW):       13.11            13105828
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -257.2026908942 -2.87D+02  6.56D-06  1.83D-05   363.3
+                                                     6.39D-06  1.73D-05
+ d= 0,ls=0.0,diis     2   -257.2026934742 -2.58D-06  8.80D-07  1.54D-07   395.9
+                                                     1.15D-06  2.30D-07
+ d= 0,ls=0.0,diis     3   -257.2026935482 -7.40D-08  2.28D-07  4.36D-08   429.0
+                                                     2.23D-07  3.23D-08
+ d= 0,ls=0.0,diis     4   -257.2026935557 -7.53D-09  7.41D-08  1.99D-09   462.2
+                                                     9.82D-08  2.10D-09
+ d= 0,ls=0.0,diis     5   -257.2026935564 -6.81D-10  1.29D-08  1.18D-10   494.5
+                                                     2.34D-08  1.72D-10
+
+
+         Total DFT energy =     -257.202693556389
+      One electron energy =     -414.021117782361
+           Coulomb energy =      151.711950945689
+    Exchange-Corr. energy =      -24.449523575631
+ Nuclear repulsion energy =       29.555996855915
+
+ Numeric. integr. density =       18.999999999915
+
+     Total iterative time =    164.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               3.0          3.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               3.0          2.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                2.0          2.0
+                     eu                2.0          2.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      2      1      3      4      7      6      5     10      9      8
+ overlap   1.000  1.000  1.000  1.000  0.999  0.794  0.794  0.999  0.883  0.883
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     17     18     19     20
+ overlap   1.000  1.000  0.991  0.991  1.000  0.896  0.896  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     25     23     24     28     26     27     30     29
+ overlap   0.817  0.817  0.999  1.000  1.000  0.979  0.997  0.997  0.816  0.816
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     36     37     39     38     40
+ overlap   0.980  0.874  0.874  1.000  1.000  1.000  1.000  0.726  0.726  0.999
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     43     42     44     45     49     48     47     46     50
+ overlap   0.999  0.999  0.999  1.000  1.000  0.983  0.983  1.000  1.000  1.000
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     52     51     54     53     55     56     57     59     58     60
+ overlap   0.908  0.908  0.869  0.869  1.000  1.000  1.000  0.712  0.712  0.999
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     62     61     64     63     65     66     67     68     69     71
+ overlap   0.834  0.834  0.785  0.785  0.999  1.000  0.998  0.998  1.000  1.000
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     70     72     73     74     75     76     77     79     78     80
+ overlap   1.000  0.995  0.995  1.000  1.000  1.000  1.000  0.730  0.730  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     85     84     86     87     88     90     89
+ overlap   1.000  1.000  1.000  0.982  0.982  1.000  0.782  0.782  1.000  1.000
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     91     93     92     95     94     96     97     98     99    100
+ overlap   1.000  1.000  1.000  1.000  1.000  0.937  0.937  0.933  0.933  0.969
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    101    102    103    104    106    105    109    108    107    110
+ overlap   0.969  1.000  0.867  0.867  1.000  1.000  1.000  0.714  0.714  1.000
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    112    111    113    114    115    116    117    118    120    119
+ overlap   0.918  0.918  0.975  0.975  1.000  1.000  1.000  1.000  0.988  0.988
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    121    122    124    123    126    125    127    128    129    130
+ overlap   0.921  0.921  1.000  1.000  1.000  1.000  0.811  0.811  1.000  1.000
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    131    132    134    133    135    136    138    137    140    139
+ overlap   1.000  1.000  0.943  0.943  1.000  1.000  0.861  0.861  0.755  0.755
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    142    141    143    144    145    146    147    150    151    154
+ overlap   0.991  0.991  1.000  1.000  1.000  0.866  0.866  0.950  0.950  0.994
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    148    149    152    153    155    157    156    158    159    160
+ overlap   1.000  1.000  1.000  1.000  0.994  1.000  1.000  1.000  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7530 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         114.431234258049           0.000000000000           0.000000000000
+           0.000000000000         114.431234258049           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ Line search: 
+     step= 1.00 grad=-4.8D-05 hess= 1.4D-05 energy=   -257.202694 mode=downhill
+ new step= 1.74                   predicted energy=   -257.202701
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   1
+          --------
+ 
+ 
+                           Geometry "geometry" -> "ne2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ne                  10.0000     0.00000000     0.00000000     0.89166334
+    2 ne                  10.0000     0.00000000     0.00000000    -0.89166334
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ne                19.992440
+ 
+
+ Effective nuclear repulsion energy (a.u.)      29.6736012263
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        22
+        a1u         2
+        a2g         2
+        a2u        22
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         38
+        eu         38
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                  hyb_gga_xc_wb97x  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a1g         4 a2u         5 a1g     
+     6 eu          7 eu          8 a2u         9 eg         10 eg      
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+   Time after variat. SCF:    494.9
+   Time prior to 1st pass:    494.9
+
+ Grid_pts file          = ./ne2p.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     54        Max. recs in file   =   1034114
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.44            12441812
+          Stack Space remaining (MW):       13.11            13105828
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -257.2026990002 -2.87D+02  4.96D-06  1.04D-05   526.9
+                                                     4.85D-06  9.86D-06
+ d= 0,ls=0.0,diis     2   -257.2027004735 -1.47D-06  6.66D-07  8.62D-08   559.0
+                                                     8.70D-07  1.30D-07
+ d= 0,ls=0.0,diis     3   -257.2027005157 -4.23D-08  1.71D-07  2.42D-08   591.2
+                                                     1.67D-07  1.78D-08
+ d= 0,ls=0.0,diis     4   -257.2027005199 -4.20D-09  5.60D-08  1.13D-09   623.3
+                                                     7.44D-08  1.20D-09
+ d= 0,ls=0.0,diis     5   -257.2027005203 -3.86D-10  9.72D-09  6.78D-11   655.5
+                                                     1.75D-08  9.78D-11
+
+
+         Total DFT energy =     -257.202700520332
+      One electron energy =     -414.246969747858
+           Coulomb energy =      151.821316610442
+    Exchange-Corr. energy =      -24.450648609241
+ Nuclear repulsion energy =       29.673601226325
+
+ Numeric. integr. density =       19.000000000476
+
+     Total iterative time =    160.6s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               3.0          3.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               3.0          2.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                2.0          2.0
+                     eu                2.0          2.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      2      1      3      4      7      6      5     10      9      8
+ overlap   1.000  1.000  1.000  1.000  0.999  1.000  1.000  0.999  0.938  0.938
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     17     16     18     19     20
+ overlap   1.000  1.000  0.964  0.964  1.000  0.762  0.762  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     22     21     25     23     24     28     27     26     30     29
+ overlap   0.984  0.984  0.999  1.000  1.000  0.980  0.999  0.999  0.893  0.893
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     33     32     34     35     36     37     39     38     40
+ overlap   0.980  0.976  0.976  1.000  1.000  1.000  1.000  0.813  0.813  0.999
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     43     42     44     45     49     48     46     47     50
+ overlap   0.999  0.999  0.999  1.000  1.000  0.997  0.997  1.000  1.000  1.000
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     52     51     53     54     55     56     57     59     58     60
+ overlap   0.997  0.997  0.923  0.923  1.000  1.000  1.000  0.928  0.928  0.999
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     62     61     64     63     65     66     67     68     69     70
+ overlap   0.871  0.871  0.782  0.782  0.999  1.000  0.999  0.999  1.000  1.000
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     71     72     73     74     75     76     77     79     78     80
+ overlap   1.000  0.999  0.999  1.000  1.000  1.000  1.000  0.985  0.985  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     84     85     86     88     87     90     89
+ overlap   1.000  1.000  1.000  0.998  0.998  1.000  0.995  0.995  1.000  1.000
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     91     93     92     95     94     97     96     99     98    100
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  0.986  0.986  1.000
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    101    102    104    103    106    105    109    107    108    110
+ overlap   1.000  1.000  0.753  0.753  1.000  1.000  1.000  0.717  0.717  1.000
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    112    111    113    114    115    116    117    118    119    120
+ overlap   0.966  0.966  0.970  0.970  1.000  1.000  1.000  1.000  0.993  0.993
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    121    122    124    123    126    125    127    128    129    130
+ overlap   0.952  0.952  1.000  1.000  1.000  1.000  0.825  0.825  1.000  1.000
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    131    132    133    134    135    136    137    138    140    139
+ overlap   1.000  1.000  0.834  0.834  1.000  1.000  0.999  0.999  1.000  1.000
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    141    142    143    144    145    146    147    151    150    154
+ overlap   0.824  0.824  1.000  1.000  1.000  0.884  0.884  0.824  0.824  0.995
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    148    149    152    153    155    156    157    158    159    160
+ overlap   1.000  1.000  1.000  1.000  0.995  0.793  0.793  1.000  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7530 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         113.525988877939           0.000000000000           0.000000000000
+           0.000000000000         113.525988877939           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                  hyb_gga_xc_wb97x  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 ne      0.000000   0.000000   1.684999    0.000000   0.000000  -0.000087
+   2 ne      0.000000   0.000000  -1.684999    0.000000   0.000000   0.000087
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.02   |      86.81   |
+                 ----------------------------------------
+                 |  WALL  |       0.02   |      86.81   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    1    -257.20270052 -4.1D-05  0.00009  0.00009  0.00910  0.01575    743.1
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.78333   -0.00009
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        22
+        a1u         2
+        a2g         2
+        a2u        22
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         38
+        eu         38
+ 
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                  hyb_gga_xc_wb97x  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+   Symmetry analysis of molecular orbitals - initial alpha
+   -------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a2u         2 a1g         3 a1g         4 a2u         5 a1g     
+     6 eu          7 eu          8 a2u         9 eg         10 eg      
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+ 
+   Symmetry analysis of molecular orbitals - initial beta
+   ------------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
+     6 b1u         7 b2g         8 b2u         9 eg         10 eu      
+ 
+  Orbital symmetries:
+ 
+     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
+     6 eu          7 a1g         8 eg          9 eg         10 a2u     
+    11 a1g        12 a2u        13 eu         14 eu         15 a1g     
+    16 eg         17 eg         18 a2u        19 b2g        20 b1g     
+ 
+   Time after variat. SCF:    743.6
+   Time prior to 1st pass:    743.6
+
+ Grid_pts file          = ./ne2p.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     54        Max. recs in file   =   1033952
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.44            12441812
+          Stack Space remaining (MW):       13.11            13105828
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -257.2027005530 -2.87D+02  3.73D-07  5.90D-08   776.9
+                                                     3.64D-07  5.58D-08
+ d= 0,ls=0.0,diis     2   -257.2027005613 -8.26D-09  5.02D-08  4.84D-10   809.6
+                                                     6.48D-08  7.15D-10
+ d= 0,ls=0.0,diis     3   -257.2027005615 -2.35D-10  1.27D-08  1.33D-10   841.9
+                                                     1.25D-08  9.92D-11
+
+
+         Total DFT energy =     -257.202700561547
+      One electron energy =     -414.230204479859
+           Coulomb energy =      151.813245603272
+    Exchange-Corr. energy =      -24.450575405784
+ Nuclear repulsion energy =       29.664833720824
+
+ Numeric. integr. density =       19.000000000443
+
+     Total iterative time =     98.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1g               3.0          3.0
+                     a1u               0.0          0.0
+                     a2g               0.0          0.0
+                     a2u               3.0          2.0
+                     b1g               0.0          0.0
+                     b1u               0.0          0.0
+                     b2g               0.0          0.0
+                     b2u               0.0          0.0
+                     eg                2.0          2.0
+                     eu                2.0          2.0
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      2      1      3      4      7      6      5     10      8      9
+ overlap   1.000  1.000  1.000  1.000  0.999  0.926  0.926  0.999  0.722  0.722
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     15     17     16     18     19     20
+ overlap   1.000  1.000  0.959  0.959  1.000  0.846  0.846  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     22     21     25     23     24     28     27     26     30     29
+ overlap   0.807  0.807  0.999  1.000  1.000  0.980  0.800  0.800  0.888  0.888
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     33     32     34     35     36     37     39     38     40
+ overlap   0.980  0.968  0.968  1.000  1.000  1.000  1.000  0.917  0.917  0.999
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     43     42     44     45     49     48     46     47     50
+ overlap   0.999  0.999  0.999  1.000  1.000  0.751  0.751  0.772  0.772  1.000
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     51     52     54     53     55     56     57     58     59     60
+ overlap   0.856  0.856  0.891  0.891  1.000  1.000  1.000  0.912  0.912  0.999
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     61     62     63     64     65     66     67     68     69     70
+ overlap   0.756  0.756  0.980  0.980  0.999  1.000  0.801  0.801  1.000  1.000
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     71     73     72     74     75     76     77     79     78     80
+ overlap   1.000  0.959  0.959  1.000  1.000  1.000  1.000  0.943  0.943  1.000
+
+
+   alpha     81     82     83     84     85     86     87     88     89     90
+    beta     81     82     83     85     84     86     87     88     90     89
+ overlap   1.000  1.000  1.000  0.993  0.993  1.000  0.764  0.764  1.000  1.000
+
+
+   alpha     91     92     93     94     95     96     97     98     99    100
+    beta     91     93     92     95     94     97     96     98     99    100
+ overlap   1.000  1.000  1.000  1.000  1.000  0.975  0.975  0.799  0.799  0.925
+
+
+   alpha    101    102    103    104    105    106    107    108    109    110
+    beta    101    102    104    103    106    105    109    107    108    110
+ overlap   0.925  1.000  0.986  0.986  1.000  1.000  1.000  0.760  0.760  1.000
+
+
+   alpha    111    112    113    114    115    116    117    118    119    120
+    beta    111    112    113    114    115    116    117    118    120    119
+ overlap   0.906  0.906  0.709  0.709  1.000  1.000  1.000  1.000  0.957  0.957
+
+
+   alpha    121    122    123    124    125    126    127    128    129    130
+    beta    121    122    124    123    126    125    128    127    129    130
+ overlap   0.768  0.768  1.000  1.000  1.000  1.000  0.826  0.826  1.000  1.000
+
+
+   alpha    131    132    133    134    135    136    137    138    139    140
+    beta    131    132    133    134    135    136    137    138    139    140
+ overlap   1.000  1.000  0.912  0.912  1.000  1.000  0.788  0.788  0.720  0.720
+
+
+   alpha    141    142    143    144    145    146    147    148    149    150
+    beta    141    142    143    144    145    146    147    151    150    154
+ overlap   0.981  0.981  1.000  1.000  1.000  0.973  0.973  0.987  0.987  0.995
+
+
+   alpha    151    152    153    154    155    156    157    158    159    160
+    beta    148    149    152    153    155    157    156    158    159    160
+ overlap   1.000  1.000  1.000  1.000  0.995  0.948  0.948  1.000  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7530 (Exact =     0.7500)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         113.593104495629           0.000000000000           0.000000000000
+           0.000000000000         113.593104495629           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ Line search: 
+     step= 1.00 grad=-8.7D-08 hess= 4.5D-08 energy=   -257.202701 mode=accept  
+ new step= 1.00                   predicted energy=   -257.202701
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   2
+          --------
+ 
+ 
+                           Geometry "geometry" -> "ne2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ne                  10.0000     0.00000000     0.00000000     0.89192688
+    2 ne                  10.0000     0.00000000     0.00000000    -0.89192688
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ne                19.992440
+ 
+
+ Effective nuclear repulsion energy (a.u.)      29.6648337208
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1g        22
+        a1u         2
+        a2g         2
+        a2u        22
+        b1g         9
+        b1u         9
+        b2g         9
+        b2u         9
+        eg         38
+        eu         38
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -257.202700561547
+
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    19
+           Alpha electrons :    10
+            Beta electrons :     9
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   160
+                     number of shells:    40
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                  hyb_gga_xc_wb97x  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           9.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   1.00
+  wavefunction    = open shell
+
+  Using symmetry
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 ne      0.000000   0.000000   1.685497    0.000000   0.000000   0.000004
+   2 ne      0.000000   0.000000  -1.685497    0.000000   0.000000  -0.000004
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.02   |      83.29   |
+                 ----------------------------------------
+                 |  WALL  |       0.02   |      83.29   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2    -257.20270056 -4.1D-08  0.00000  0.00000  0.00029  0.00050    926.0
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.78385    0.00000
+ 
+
+      ----------------------
+      Optimization converged
+      ----------------------
+
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2    -257.20270056 -4.1D-08  0.00000  0.00000  0.00029  0.00050    926.0
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.78385    0.00000
+ 
+ 
+ 
+                           Geometry "geometry" -> "ne2"
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 ne                  10.0000     0.00000000     0.00000000     0.89192688
+    2 ne                  10.0000     0.00000000     0.00000000    -0.89192688
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      ne                19.992440
+ 
+
+ Effective nuclear repulsion energy (a.u.)      29.6648337208
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D4h       
+ Group number             28
+ Group order              16
+ No. of unique centers     1
+ 
+      Symmetry unique atoms
+ 
+     1
+ 
+ 
+                Final and change from initial internal coordinates
+                --------------------------------------------------
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value       Change
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.78385   -0.01615
+ 
+
+ Task  times  cpu:      925.9s     wall:      925.9s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     1
+          No. of electrons :     9
+           Alpha electrons :     5
+            Beta electrons :     4
+          Charge           :     1
+          Spin multiplicity:     2
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    80
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                  hyb_gga_xc_wb97x  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           6.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ !! nbf/nmo/basis-name mismatch 
+           nbf=  80 nbf_file= 160
+           nmo=  80 nmo_file= 160
+           basis="ao basis" basis_file="ao basis"
+
+  Either an incorrect movecs file was 
+ specified, or linear dependence has changed,
+  or the basis name was changed. 
+
+ Loading old vectors from job with title :
+
+
+
+ 
+  Load of old vectors failed.   Forcing atomic density guess
+ 
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:        -128.54375573
+
+ Renormalizing density from      10.00 to      9
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -120.551990
+ 1-e energy   =    -164.315476
+ 2-e energy   =      43.763486
+ HOMO         =      -1.812004
+ LUMO         =      -0.143690
+ 
+   Time after variat. SCF:    926.3
+   Time prior to 1st pass:    926.3
+
+ Grid_pts file          = ./ne2p.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     54        Max. recs in file   =   1033779
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.44            12441980
+          Stack Space remaining (MW):       13.11            13106460
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -128.1125815760 -1.28D+02  1.74D-03  4.87D-01   927.0
+                                                     1.94D-03  3.97D-01
+ d= 0,ls=0.0,diis     2   -128.1496066749 -3.70D-02  6.85D-04  1.04D-01   929.7
+                                                     5.87D-04  7.48D-02
+ d= 0,ls=0.0,diis     3   -128.1637166235 -1.41D-02  4.94D-05  6.00D-04   933.3
+                                                     8.36D-05  8.77D-04
+ d= 0,ls=0.0,diis     4   -128.1638487341 -1.32D-04  8.64D-06  5.07D-06   936.9
+                                                     7.55D-06  1.72D-06
+ d= 0,ls=0.0,diis     5   -128.1638500998 -1.37D-06  1.11D-06  3.92D-08   940.5
+                                                     1.23D-06  6.31D-08
+ d= 0,ls=0.0,diis     6   -128.1638501271 -2.73D-08  1.05D-07  4.75D-10   944.0
+                                                     1.26D-07  5.89D-10
+ d= 0,ls=0.0,diis     7   -128.1638501274 -2.90D-10  1.09D-08  7.50D-12   947.6
+                                                     3.37D-08  7.55D-12
+
+
+         Total DFT energy =     -128.163850127376
+      One electron energy =     -175.103648313024
+           Coulomb energy =       58.929676889232
+    Exchange-Corr. energy =      -11.989878703584
+ Nuclear repulsion energy =        0.000000000000
+
+ Numeric. integr. density =        8.999999999998
+
+     Total iterative time =     21.3s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      5      4      3      6      9      7      8     14
+ overlap   1.000  1.000  0.997  0.999  0.999  1.000  0.999  1.000  1.000  1.000
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     10     12     13     17     16     15     18     23     19
+ overlap   0.997  0.997  1.000  1.000  0.997  1.000  1.000  1.000  1.000  0.996
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     20     22     21     24     25     26     27     28     30     29
+ overlap   0.996  1.000  1.000  1.000  0.986  0.986  1.000  1.000  0.989  0.989
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     33     32     31     34     35     39     38     36     37     40
+ overlap   0.999  0.996  0.996  0.999  1.000  1.000  1.000  0.794  0.794  0.997
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     41     42     43     48     47     46     45     44     49     51
+ overlap   0.997  0.996  0.996  0.999  1.000  1.000  1.000  1.000  1.000  0.999
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     50     53     52     54     55     58     57     56     67     65
+ overlap   0.999  1.000  1.000  0.884  0.884  1.000  0.997  0.997  1.000  0.866
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     66     61     62     59     60     63     64     74     73     72
+ overlap   0.866  0.977  0.977  0.998  0.998  0.998  0.998  1.000  0.998  0.998
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     69     68     71     70     79     77     78     76     75     80
+ overlap   1.000  1.000  0.993  0.993  1.000  0.985  0.985  0.989  0.989  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.7511 (Exact =     0.7500)
+ 
+
+ Task  times  cpu:       21.6s     wall:       21.6s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ ne                       aug-cc-pvqz               20       80   6s5p4d3f2g
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     1
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    80
+                     number of shells:    20
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                  hyb_gga_xc_wb97x  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.16
+           Beta            :  0.84
+           Gamma           :  0.30
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          ne                  0.50      100           6.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   100
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-10
+
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    947.7
+   Time prior to 1st pass:    947.7
+
+ Grid_pts file          = ./ne2p.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     54        Max. recs in file   =   1033749
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.44            12441980
+          Stack Space remaining (MW):       13.11            13106460
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -128.8257953398 -1.29D+02  3.60D-03  5.64D-01   951.3
+                                                     3.06D-03  4.01D-01
+ d= 0,ls=0.0,diis     2   -128.8682839480 -4.25D-02  1.25D-03  4.33D-01   954.6
+                                                     1.34D-03  4.79D-01
+ d= 0,ls=0.0,diis     3   -128.9524286724 -8.41D-02  1.47D-04  4.72D-04   957.6
+                                                     1.47D-04  1.60D-03
+ d= 0,ls=0.0,diis     4   -128.9527546812 -3.26D-04  1.67D-05  5.69D-06   960.0
+                                                     3.15D-05  3.68D-05
+ d= 0,ls=0.0,diis     5   -128.9527678148 -1.31D-05  7.32D-06  2.70D-06   961.6
+                                                     6.07D-06  3.56D-07
+ d= 0,ls=0.0,diis     6   -128.9527686580 -8.43D-07  6.57D-07  4.90D-09   963.1
+                                                     8.75D-07  1.37D-08
+ d= 0,ls=0.0,diis     7   -128.9527686670 -9.06D-09  1.01D-07  2.12D-10   964.5
+                                                     1.42D-07  1.88D-10
+ d= 0,ls=0.0,diis     8   -128.9527686672 -1.86D-10  9.87D-09  3.12D-12   965.8
+                                                     1.69D-08  8.90D-12
+
+
+         Total DFT energy =     -128.952768667226
+      One electron energy =     -182.441141941428
+           Coulomb energy =       65.973284213379
+    Exchange-Corr. energy =      -12.484910939177
+ Nuclear repulsion energy =        0.000000000000
+
+ Numeric. integr. density =        9.999999999925
+
+     Total iterative time =     18.0s
+
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      5      4      3      6      9      8      7     10
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     14     13     17     16     15     18     22     23
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     20     19     30     28     29     27     26     25     24
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  0.741  0.741  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     33     32     31     34     35     36     37     38     39     40
+ overlap   0.999  0.999  1.000  1.000  0.998  0.998  1.000  1.000  0.999  0.999
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     42     41     43     47     48     46     45     44     50     49
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  0.982  0.982
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     51     52     55     54     53     58     57     56     66     67
+ overlap   0.898  0.898  0.998  0.998  1.000  1.000  1.000  1.000  0.914  0.914
+
+
+   alpha     61     62     63     64     65     66     67     68     69     70
+    beta     64     65     62     63     61     60     59     73     74     71
+ overlap   1.000  1.000  1.000  1.000  0.998  0.998  1.000  0.961  0.961  0.805
+
+
+   alpha     71     72     73     74     75     76     77     78     79     80
+    beta     72     69     70     68     78     79     77     76     75     80
+ overlap   0.805  0.970  0.970  1.000  1.000  1.000  0.936  0.936  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      0.0000 (Exact =     0.0000)
+ 
+
+ Task  times  cpu:       18.1s     wall:       18.1s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls: 1795     1711     9.27e+05 9.01e+04 1.18e+04    0        0     3755     
+number of processes/call 3.94e+12 7.85e+13 9.70e+13 0.00e+00 0.00e+00
+bytes total:             1.37e+09 3.38e+08 7.50e+08 0.00e+00 0.00e+00 3.00e+04
+bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 13107200 bytes
+ 
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        23	        62
+	current total bytes		         0	         0
+	maximum total bytes		   5333184	  58818728
+	maximum total K-bytes		      5334	     58819
+	maximum total M-bytes		         6	        59
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:      965.8s     wall:      965.8s
diff --git a/QA/tests/libxc_o2_bnl/libxc_o2_bnl.nw b/QA/tests/libxc_o2_bnl/libxc_o2_bnl.nw
new file mode 100644
index 00000000000..a64dde8930a
--- /dev/null
+++ b/QA/tests/libxc_o2_bnl/libxc_o2_bnl.nw
@@ -0,0 +1,63 @@
+echo
+start libxc_o2_bnl
+
+geometry units angstrom
+O        0.0000000000      0.0000000000      0.60066850000
+O        0.0000000000      0.0000000000     -0.60066850000
+symmetry c1
+end
+
+basis spherical
+ * library "cc-pVTZ"
+end
+
+BASIS "cd basis" print
+O    S
+          9.57843253E+02         0.56249624       
+          2.81967425E+02         1.49108985       
+          9.01998320E+01         3.86547733       
+O    S
+          3.11382990E+01         3.60577725       
+O    S
+          1.14937320E+01         0.23005858       
+O    S
+          4.48404900E+00        -0.05015769       
+O    S
+          1.82350400E+00         1.05070463       
+O    S
+          7.60903000E-01         0.58565488       
+O    S
+          3.20292000E-01         0.07499129       
+O    P
+          6.14708863E-01        -0.08557844       
+O    P
+          1.47530127E+00         0.04179996       
+O    P
+          3.69562968E+00        -0.05855108       
+O    D
+          7.65267200E+00         0.09106873       
+O    D
+          2.21786800E+00         0.11163134       
+O    D
+          6.82337000E-01         0.04600666       
+O    F
+          2.19178082E+00         1.00000000       
+END
+
+set int:cando_txs f
+
+dft
+ direct
+# xc xbnl07 0.90 lyp 1.00 hfexch 1.00
+# cam 0.5 cam_alpha 0.0 cam_beta 1.0
+xc hyb_gga_xc_lb07
+ odft
+ mult 3
+end
+task dft energy
+
+driver
+ clear
+ maxiter 100
+end
+task dft optimize
diff --git a/QA/tests/libxc_o2_bnl/libxc_o2_bnl.out b/QA/tests/libxc_o2_bnl/libxc_o2_bnl.out
new file mode 100644
index 00000000000..acb19e82b75
--- /dev/null
+++ b/QA/tests/libxc_o2_bnl/libxc_o2_bnl.out
@@ -0,0 +1,4990 @@
+ argument  1 = /home/edo/park/nwchem-cache1/QA/tests/libxc_o2_bnl/libxc_o2_bnl.nw
+
+
+
+============================== echo of input deck ==============================
+echo
+start libxc_o2_bnl
+
+geometry units angstrom
+O        0.0000000000      0.0000000000      0.60066850000
+O        0.0000000000      0.0000000000     -0.60066850000
+symmetry c1
+end
+
+basis spherical
+ * library "cc-pVTZ"
+end
+
+BASIS "cd basis" print
+O    S
+          9.57843253E+02         0.56249624
+          2.81967425E+02         1.49108985
+          9.01998320E+01         3.86547733
+O    S
+          3.11382990E+01         3.60577725
+O    S
+          1.14937320E+01         0.23005858
+O    S
+          4.48404900E+00        -0.05015769
+O    S
+          1.82350400E+00         1.05070463
+O    S
+          7.60903000E-01         0.58565488
+O    S
+          3.20292000E-01         0.07499129
+O    P
+          6.14708863E-01        -0.08557844
+O    P
+          1.47530127E+00         0.04179996
+O    P
+          3.69562968E+00        -0.05855108
+O    D
+          7.65267200E+00         0.09106873
+O    D
+          2.21786800E+00         0.11163134
+O    D
+          6.82337000E-01         0.04600666
+O    F
+          2.19178082E+00         1.00000000
+END
+
+set int:cando_txs f
+
+dft
+ direct
+# xc xbnl07 0.90 lyp 1.00 hfexch 1.00
+# cam 0.5 cam_alpha 0.0 cam_beta 1.0
+xc hyb_gga_xc_lb07
+ odft
+ mult 3
+end
+task dft energy
+
+driver
+ clear
+ maxiter 100
+end
+task dft optimize
+================================================================================
+
+
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = lagrange
+    program         = /home/edo/park/nwchem-cache1/bin/LINUX/nwchem
+    date            = Fri Jul  2 16:10:23 2021
+
+    compiled        = Fri_Jul_02_12:52:16_2021
+    source          = /home/edo/park/nwchem-cache1
+    nwchem branch   = 7.0.0
+    nwchem revision = c217de6
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = /home/edo/park/nwchem-cache1/QA/tests/libxc_o2_bnl/libxc_o2_bnl.nw
+    prefix          = libxc_o2_bnl.
+    data base       = ./libxc_o2_bnl.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   13107201 doubles =    100.0 Mbytes
+    stack    =   13107194 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428795 doubles =    400.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ Turning off AUTOSYM since
+ SYMMETRY directive was detected!
+
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                             Geometry "geometry" -> ""
+                             -------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000     0.60066850
+    2 O                    8.0000     0.00000000     0.00000000    -0.60066850
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+
+
+ Effective nuclear repulsion energy (a.u.)      28.1913767211
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.20134
+
+
+            XYZ format geometry
+            -------------------
+     2
+ geometry
+ O                     0.00000000     0.00000000     0.60066850
+ O                     0.00000000     0.00000000    -0.60066850
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 O                |   1 O                |     2.27020  |     1.20134
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          1
+ ==============================================================================
+
+
+
+  warning:::::::::::::: from_nwchemrc
+  NWCHEM_BASIS_LIBRARY set to: </usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/>
+  but file does not exist !
+  using compiled in library
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                          cc-pVTZ                   on all atoms 
+
+
+  warning:::::::::::::: from_nwchemrc
+  NWCHEM_BASIS_LIBRARY set to: </usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/>
+  but file does not exist !
+  using compiled in library
+                      Basis "cd basis" -> "" (cartesian)
+                      -----
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  9.57843253E+02  0.562496
+  1 S  2.81967425E+02  1.491090
+  1 S  9.01998320E+01  3.865477
+
+  2 S  3.11382990E+01  3.605777
+
+  3 S  1.14937320E+01  0.230059
+
+  4 S  4.48404900E+00 -0.050158
+
+  5 S  1.82350400E+00  1.050705
+
+  6 S  7.60903000E-01  0.585655
+
+  7 S  3.20292000E-01  0.074991
+
+  8 P  6.14708863E-01 -0.085578
+
+  9 P  1.47530127E+00  0.041800
+
+ 10 P  3.69562968E+00 -0.058551
+
+ 11 D  7.65267200E+00  0.091069
+
+ 12 D  2.21786800E+00  0.111631
+
+ 13 D  6.82337000E-01  0.046007
+
+ 14 F  2.19178082E+00  1.000000
+
+
+
+ Summary of "cd basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                       user specified             14       44   7s3p3d1f
+
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.53300000E+04  0.000508
+  1 S  2.29900000E+03  0.003929
+  1 S  5.22400000E+02  0.020243
+  1 S  1.47300000E+02  0.079181
+  1 S  4.75500000E+01  0.230687
+  1 S  1.67600000E+01  0.433118
+  1 S  6.20700000E+00  0.350260
+  1 S  6.88200000E-01 -0.008154
+
+  2 S  1.53300000E+04 -0.000115
+  2 S  2.29900000E+03 -0.000895
+  2 S  5.22400000E+02 -0.004636
+  2 S  1.47300000E+02 -0.018724
+  2 S  4.75500000E+01 -0.058463
+  2 S  1.67600000E+01 -0.136463
+  2 S  6.20700000E+00 -0.175740
+  2 S  6.88200000E-01  0.603418
+
+  3 S  1.75200000E+00  1.000000
+
+  4 S  2.38400000E-01  1.000000
+
+  5 P  3.44600000E+01  0.015928
+  5 P  7.74900000E+00  0.099740
+  5 P  2.28000000E+00  0.310492
+
+  6 P  7.15600000E-01  1.000000
+
+  7 P  2.14000000E-01  1.000000
+
+  8 D  2.31400000E+00  1.000000
+
+  9 D  6.45000000E-01  1.000000
+
+ 10 F  1.42800000E+00  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          cc-pVTZ                 10       30   4s3p2d1f
+
+
+  int_init: cando_txs set to always be  F
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          cc-pVTZ                 10       30   4s3p2d1f
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    16
+           Alpha electrons :     9
+            Beta electrons :     7
+          Charge           :     0
+          Spin multiplicity:     3
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    60
+                     number of shells:    20
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    88
+                     number of shells:    28
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_lb07  1.000
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.50
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    98
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:        -149.56133901
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -149.655664
+ 1-e energy   =    -262.423929
+ 2-e energy   =      84.576889
+ HOMO         =      -0.194544
+ LUMO         =      -0.194544
+
+   Time after variat. SCF:      0.5
+
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:          316800.
+            This is reduced with Schwarz screening to:          237600.
+            Incore requires a per proc buffer size of:          237601.
+          Minimum dble words available (all nodes) is:        26212960
+                   This is reduced (for later use) to:        25910931
+                      proc 0 Suggested buffer size is:          237601
+                         Max Suggested buffer size is:          237601
+                              no. integral batches is:            1000
+
+          Incore memory use for 3-center 2e- integrals is turned off. 
+   Time prior to 1st pass:      0.5
+
+ Grid_pts file          = ./libxc_o2_bnl.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     17        Max. recs in file   =    908298
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.90            12897329
+          Stack Space remaining (MW):       13.11            13106656
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -147.9443047926 -1.76D+02  3.29D-03  5.33D-01     3.1
+                                                     2.36D-03  4.40D-01
+ d= 0,ls=0.0,diis     2   -147.9896784776 -4.54D-02  8.28D-04  1.41D-02     5.8
+                                                     9.84D-04  1.65D-02
+ d= 0,ls=0.0,diis     3   -147.9935985195 -3.92D-03  4.29D-04  3.72D-03     8.4
+                                                     1.68D-04  1.65D-03
+ d= 0,ls=0.0,diis     4   -147.9943898572 -7.91D-04  6.90D-05  1.58D-05    11.0
+                                                     9.32D-05  7.36D-05
+ d= 0,ls=0.0,diis     5   -147.9944202121 -3.04D-05  3.10D-05  3.07D-06    13.6
+                                                     2.72D-05  2.34D-06
+  Resetting Diis
+ d= 0,ls=0.0,diis     6   -147.9944224187 -2.21D-06  3.94D-06  5.50D-08    16.3
+                                                     4.15D-06  8.08D-08
+ d= 0,ls=0.0,diis     7   -147.9944224709 -5.21D-08  4.33D-07  1.38D-09    18.9
+                                                     1.93D-07  3.93D-10
+
+
+         Total DFT energy =     -147.994422470893
+      One electron energy =     -261.385379384926
+           Coulomb energy =       99.699333666347
+    Exchange-Corr. energy =      -14.499753473402
+ Nuclear repulsion energy =       28.191376721087
+
+ Numeric. integr. density =       16.000000460996
+
+     Total iterative time =     18.4s
+
+
+
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-1.883218D+01
+              MO Center=  4.7D-14, -5.0D-14,  5.1D-04, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.670600  1 O  s                 31     -0.670031  2 O  s          
+     3      0.053575  1 O  s                 33     -0.053533  2 O  s          
+
+ Vector    2  Occ=1.000000D+00  E=-1.883200D+01
+              MO Center=  6.8D-14, -7.2D-14, -5.1D-04, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.674697  1 O  s                 31      0.675261  2 O  s          
+     3      0.050465  1 O  s                 33      0.050510  2 O  s          
+
+ Vector    3  Occ=1.000000D+00  E=-1.454409D+00
+              MO Center=  1.6D-10, -1.7D-10,  4.6D-08, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.351574  1 O  s                 32      0.351574  2 O  s          
+     4      0.163228  1 O  s                 34      0.163228  2 O  s          
+    10     -0.116089  1 O  pz                40      0.116089  2 O  pz         
+     7     -0.102112  1 O  pz                37      0.102112  2 O  pz         
+     3      0.094810  1 O  s                 33      0.094810  2 O  s          
+
+ Vector    4  Occ=1.000000D+00  E=-9.631442D-01
+              MO Center= -6.5D-12,  7.0D-12,  9.0D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.398251  1 O  s                 32     -0.398251  2 O  s          
+     4      0.338984  1 O  s                 34     -0.338984  2 O  s          
+     3      0.111776  1 O  s                 33     -0.111776  2 O  s          
+     7      0.082393  1 O  pz                37      0.082393  2 O  pz         
+    10      0.080111  1 O  pz                40      0.080110  2 O  pz         
+
+ Vector    5  Occ=1.000000D+00  E=-7.090356D-01
+              MO Center= -9.5D-10, -4.7D-10,  1.4D-07, r^2= 8.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.287581  1 O  px                38      0.287581  2 O  px         
+     5      0.243779  1 O  px                35      0.243779  2 O  px         
+    11      0.176354  1 O  px                41      0.176354  2 O  px         
+     9      0.123569  1 O  py                39      0.123569  2 O  py         
+     6      0.104748  1 O  py                36      0.104748  2 O  py         
+
+ Vector    6  Occ=1.000000D+00  E=-7.090356D-01
+              MO Center= -1.1D-09,  2.6D-09,  1.4D-07, r^2= 8.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.287581  1 O  py                39      0.287581  2 O  py         
+     6      0.243779  1 O  py                36      0.243779  2 O  py         
+    12      0.176354  1 O  py                42      0.176354  2 O  py         
+     8     -0.123569  1 O  px                38     -0.123569  2 O  px         
+     5     -0.104748  1 O  px                35     -0.104748  2 O  px         
+
+ Vector    7  Occ=1.000000D+00  E=-6.838898D-01
+              MO Center=  1.9D-09, -2.0D-09, -1.2D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.304013  1 O  pz                40     -0.304013  2 O  pz         
+     7      0.266739  1 O  pz                37     -0.266739  2 O  pz         
+     4      0.241214  1 O  s                 34      0.241214  2 O  s          
+    13      0.167220  1 O  pz                43     -0.167220  2 O  pz         
+     2      0.118969  1 O  s                 32      0.118969  2 O  s          
+
+ Vector    8  Occ=1.000000D+00  E=-4.324338D-01
+              MO Center= -1.6D-10,  1.3D-10, -1.4D-07, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.327757  1 O  px                38     -0.327757  2 O  px         
+    11      0.307751  1 O  px                41     -0.307751  2 O  px         
+     5      0.278928  1 O  px                35     -0.278928  2 O  px         
+     9     -0.152462  1 O  py                39      0.152462  2 O  py         
+    12     -0.143156  1 O  py                42      0.143156  2 O  py         
+
+ Vector    9  Occ=1.000000D+00  E=-4.324338D-01
+              MO Center= -3.0D-11,  7.3D-11, -1.4D-07, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.327757  1 O  py                39     -0.327757  2 O  py         
+    12      0.307751  1 O  py                42     -0.307751  2 O  py         
+     6      0.278928  1 O  py                36     -0.278928  2 O  py         
+     8      0.152462  1 O  px                38     -0.152462  2 O  px         
+    11      0.143156  1 O  px                41     -0.143156  2 O  px         
+
+ Vector   10  Occ=0.000000D+00  E= 3.270424D-01
+              MO Center= -8.1D-11,  8.6D-11,  2.8D-09, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      1.871244  1 O  s                 34     -1.871244  2 O  s          
+    13     -1.491052  1 O  pz                43     -1.491052  2 O  pz         
+    10     -0.341358  1 O  pz                40     -0.341358  2 O  pz         
+     2      0.238064  1 O  s                 32     -0.238064  2 O  s          
+     7     -0.220174  1 O  pz                37     -0.220174  2 O  pz         
+
+ Vector   11  Occ=0.000000D+00  E= 6.256274D-01
+              MO Center= -3.9D-10,  1.5D-10,  2.0D-07, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.691345  1 O  px                41      0.691344  2 O  px         
+     8     -0.499768  1 O  px                38     -0.499768  2 O  px         
+     5     -0.180224  1 O  px                35     -0.180224  2 O  px         
+    12     -0.129704  1 O  py                42     -0.129704  2 O  py         
+     9      0.093762  1 O  py                39      0.093762  2 O  py         
+
+ Vector   12  Occ=0.000000D+00  E= 6.256274D-01
+              MO Center= -2.0D-11,  2.9D-10,  2.0D-07, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.691345  1 O  py                42      0.691344  2 O  py         
+     9     -0.499768  1 O  py                39     -0.499768  2 O  py         
+     6     -0.180224  1 O  py                36     -0.180224  2 O  py         
+    11      0.129704  1 O  px                41      0.129704  2 O  px         
+     8     -0.093762  1 O  px                38     -0.093762  2 O  px         
+
+ Vector   13  Occ=0.000000D+00  E= 6.308500D-01
+              MO Center=  3.9D-11, -4.1D-11,  8.7D-07, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.036083  1 O  s                 34     -2.036084  2 O  s          
+    13     -1.756410  1 O  pz                43     -1.756409  2 O  pz         
+     7      0.323911  1 O  pz                37      0.323911  2 O  pz         
+    10      0.321806  1 O  pz                40      0.321805  2 O  pz         
+    21      0.304190  1 O  d  0              51     -0.304190  2 O  d  0       
+
+ Vector   14  Occ=0.000000D+00  E= 6.680029D-01
+              MO Center= -1.2D-10,  1.3D-10, -8.4D-07, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.015362  1 O  pz                43     -1.015364  2 O  pz         
+    10     -0.468691  1 O  pz                40      0.468691  2 O  pz         
+     4      0.349510  1 O  s                 34      0.349508  2 O  s          
+     7     -0.127983  1 O  pz                37      0.127983  2 O  pz         
+     2     -0.047859  1 O  s                 32     -0.047859  2 O  s          
+
+ Vector   15  Occ=0.000000D+00  E= 7.411535D-01
+              MO Center=  2.6D-10, -2.0D-11, -1.9D-07, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.254384  1 O  px                41     -1.254384  2 O  px         
+     8     -0.477105  1 O  px                38      0.477105  2 O  px         
+    12      0.326583  1 O  py                42     -0.326583  2 O  py         
+     5     -0.177633  1 O  px                35      0.177633  2 O  px         
+     9     -0.124216  1 O  py                39      0.124216  2 O  py         
+
+ Vector   16  Occ=0.000000D+00  E= 7.411535D-01
+              MO Center=  2.2D-10, -5.0D-10, -1.9D-07, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.254384  1 O  py                42     -1.254384  2 O  py         
+     9     -0.477105  1 O  py                39      0.477105  2 O  py         
+    11     -0.326583  1 O  px                41      0.326583  2 O  px         
+     6     -0.177633  1 O  py                36      0.177633  2 O  py         
+     8      0.124216  1 O  px                38     -0.124216  2 O  px         
+
+ Vector   17  Occ=0.000000D+00  E= 8.020368D-01
+              MO Center=  3.7D-10, -4.0D-10, -1.6D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     -0.938094  1 O  s                 34     -0.938093  2 O  s          
+     2      0.933137  1 O  s                 32      0.933137  2 O  s          
+     1      0.324222  1 O  s                 31      0.324222  2 O  s          
+     3      0.174835  1 O  s                 33      0.174835  2 O  s          
+    21      0.135954  1 O  d  0              51      0.135954  2 O  d  0       
+
+ Vector   18  Occ=0.000000D+00  E= 1.344682D+00
+              MO Center= -1.5D-10,  1.6D-10, -2.6D-08, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.447996  1 O  s                 34     -5.447996  2 O  s          
+    13     -2.405903  1 O  pz                43     -2.405903  2 O  pz         
+     2     -1.110908  1 O  s                 32      1.110908  2 O  s          
+    10     -0.525401  1 O  pz                40     -0.525401  2 O  pz         
+     1     -0.397173  1 O  s                 31      0.397173  2 O  s          
+
+ Vector   19  Occ=0.000000D+00  E= 1.351217D+00
+              MO Center= -1.2D-10,  1.2D-10,  5.7D-08, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.648028  1 O  d -2              49      0.648028  2 O  d -2       
+
+ Vector   20  Occ=0.000000D+00  E= 1.351217D+00
+              MO Center= -4.1D-11,  5.1D-11,  5.7D-08, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.648028  1 O  d  2              53      0.648028  2 O  d  2       
+
+ Vector   21  Occ=0.000000D+00  E= 1.435919D+00
+              MO Center=  2.5D-11, -4.8D-12,  2.1D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.593840  1 O  d  1              52     -0.593840  2 O  d  1       
+     8     -0.135201  1 O  px                38     -0.135201  2 O  px         
+     5     -0.095439  1 O  px                35     -0.095439  2 O  px         
+
+ Vector   22  Occ=0.000000D+00  E= 1.435919D+00
+              MO Center=  4.4D-12, -2.7D-11,  2.1D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.593840  1 O  d -1              50     -0.593840  2 O  d -1       
+     9      0.135201  1 O  py                39      0.135201  2 O  py         
+     6      0.095439  1 O  py                36      0.095439  2 O  py         
+
+ Vector   23  Occ=0.000000D+00  E= 1.761370D+00
+              MO Center=  9.2D-11, -9.2D-11, -5.5D-08, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.783425  1 O  d -2              49     -0.783425  2 O  d -2       
+
+ Vector   24  Occ=0.000000D+00  E= 1.761370D+00
+              MO Center=  3.8D-11, -4.6D-11, -5.5D-08, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.783425  1 O  d  2              53     -0.783425  2 O  d  2       
+
+ Vector   25  Occ=0.000000D+00  E= 2.251795D+00
+              MO Center= -5.8D-11,  6.1D-11,  1.1D-06, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.844317  1 O  d  0              51      0.844315  2 O  d  0       
+     2     -0.654340  1 O  s                 32     -0.654341  2 O  s          
+    13     -0.640876  1 O  pz                43      0.640873  2 O  pz         
+    10      0.498647  1 O  pz                40     -0.498649  2 O  pz         
+     4      0.326014  1 O  s                 34      0.326008  2 O  s          
+
+ Vector   26  Occ=0.000000D+00  E= 2.276662D+00
+              MO Center=  1.7D-10, -1.8D-10, -1.1D-06, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.262539  1 O  s                 34     -4.262540  2 O  s          
+    13     -2.138449  1 O  pz                43     -2.138450  2 O  pz         
+    21      1.510310  1 O  d  0              51     -1.510311  2 O  d  0       
+    10     -0.976821  1 O  pz                40     -0.976820  2 O  pz         
+     7     -0.255337  1 O  pz                37     -0.255337  2 O  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 2.320944D+00
+              MO Center=  1.6D-10, -1.8D-11, -1.5D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.145651  1 O  d  1              52      1.145651  2 O  d  1       
+    11      0.639951  1 O  px                41     -0.639951  2 O  px         
+    20      0.146402  1 O  d -1              50      0.146402  2 O  d -1       
+     5      0.116367  1 O  px                35     -0.116367  2 O  px         
+    12     -0.081779  1 O  py                42      0.081779  2 O  py         
+
+ Vector   28  Occ=0.000000D+00  E= 2.320944D+00
+              MO Center= -1.9D-11, -1.3D-10, -1.5D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.145651  1 O  d -1              50      1.145651  2 O  d -1       
+    12     -0.639951  1 O  py                42      0.639951  2 O  py         
+    22     -0.146402  1 O  d  1              52     -0.146402  2 O  d  1       
+     6     -0.116367  1 O  py                36      0.116367  2 O  py         
+    11     -0.081779  1 O  px                41      0.081779  2 O  px         
+
+ Vector   29  Occ=0.000000D+00  E= 3.545711D+00
+              MO Center=  1.6D-10, -1.3D-10,  1.3D-07, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.766636  1 O  px                38      0.766636  2 O  px         
+     5     -0.664736  1 O  px                35     -0.664736  2 O  px         
+     9     -0.622338  1 O  py                39     -0.622337  2 O  py         
+     6      0.539617  1 O  py                36      0.539617  2 O  py         
+    11     -0.281012  1 O  px                41     -0.281012  2 O  px         
+
+ Vector   30  Occ=0.000000D+00  E= 3.545711D+00
+              MO Center= -8.1D-12, -2.5D-11,  1.3D-07, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.766636  1 O  py                39      0.766636  2 O  py         
+     6     -0.664736  1 O  py                36     -0.664736  2 O  py         
+     8      0.622338  1 O  px                38      0.622337  2 O  px         
+     5     -0.539617  1 O  px                35     -0.539617  2 O  px         
+    12     -0.281012  1 O  py                42     -0.281012  2 O  py         
+
+ Vector   31  Occ=0.000000D+00  E= 3.709679D+00
+              MO Center= -2.6D-11,  2.8D-11,  2.0D-08, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -0.901851  1 O  pz                40      0.901851  2 O  pz         
+     7      0.837394  1 O  pz                37     -0.837394  2 O  pz         
+    13      0.463915  1 O  pz                43     -0.463915  2 O  pz         
+    27      0.187164  1 O  f  0              57     -0.187164  2 O  f  0       
+     4      0.078426  1 O  s                 34      0.078426  2 O  s          
+
+ Vector   32  Occ=0.000000D+00  E= 3.834174D+00
+              MO Center= -6.8D-11, -3.2D-11, -1.3D-07, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.867618  1 O  px                38     -0.867618  2 O  px         
+     9      0.672968  1 O  py                39     -0.672968  2 O  py         
+     5     -0.668261  1 O  px                35      0.668261  2 O  px         
+     6     -0.518337  1 O  py                36      0.518337  2 O  py         
+    11     -0.389411  1 O  px                41      0.389411  2 O  px         
+
+ Vector   33  Occ=0.000000D+00  E= 3.834174D+00
+              MO Center= -5.0D-10,  6.4D-10, -1.3D-07, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.867618  1 O  py                39     -0.867618  2 O  py         
+     8     -0.672968  1 O  px                38      0.672968  2 O  px         
+     6     -0.668261  1 O  py                36      0.668261  2 O  py         
+     5      0.518337  1 O  px                35     -0.518337  2 O  px         
+    12     -0.389411  1 O  py                42      0.389411  2 O  py         
+
+ Vector   34  Occ=0.000000D+00  E= 4.716215D+00
+              MO Center= -1.0D-10,  1.0D-10,  2.5D-08, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.660326  1 O  f -2              55     -0.660326  2 O  f -2       
+    19      0.090939  1 O  d -2              49      0.090939  2 O  d -2       
+
+ Vector   35  Occ=0.000000D+00  E= 4.716215D+00
+              MO Center= -3.8D-11,  4.7D-11,  2.5D-08, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.660326  1 O  f  2              59     -0.660326  2 O  f  2       
+    23      0.090939  1 O  d  2              53      0.090939  2 O  d  2       
+
+ Vector   36  Occ=0.000000D+00  E= 4.791099D+00
+              MO Center=  9.6D-11, -1.2D-10,  5.8D-09, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.436346  1 O  f  1              58      0.436346  2 O  f  1       
+    26      0.415474  1 O  f -1              56      0.415474  2 O  f -1       
+    17     -0.170235  1 O  d  1              47      0.170235  2 O  d  1       
+    15     -0.162093  1 O  d -1              45      0.162093  2 O  d -1       
+     8      0.132902  1 O  px                38      0.132902  2 O  px         
+
+ Vector   37  Occ=0.000000D+00  E= 4.791099D+00
+              MO Center=  8.6D-11, -7.3D-11,  4.6D-09, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      0.436346  1 O  f -1              56      0.436346  2 O  f -1       
+    28     -0.415474  1 O  f  1              58     -0.415474  2 O  f  1       
+    15     -0.170235  1 O  d -1              45      0.170235  2 O  d -1       
+    17      0.162093  1 O  d  1              47     -0.162093  2 O  d  1       
+     9     -0.132902  1 O  py                39     -0.132902  2 O  py         
+
+ Vector   38  Occ=0.000000D+00  E= 4.859502D+00
+              MO Center=  1.5D-11, -1.6D-11, -2.2D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.349605  1 O  s                 34     -3.349605  2 O  s          
+    10     -2.110216  1 O  pz                40     -2.110216  2 O  pz         
+    13     -1.185771  1 O  pz                43     -1.185771  2 O  pz         
+    21      0.996518  1 O  d  0              51     -0.996518  2 O  d  0       
+     7      0.833402  1 O  pz                37      0.833402  2 O  pz         
+
+ Vector   39  Occ=0.000000D+00  E= 5.028919D+00
+              MO Center=  2.2D-10, -2.3D-10,  9.7D-09, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.496634  1 O  f  0              57     -0.496634  2 O  f  0       
+    16     -0.428025  1 O  d  0              46     -0.428025  2 O  d  0       
+    21      0.237292  1 O  d  0              51      0.237292  2 O  d  0       
+     7     -0.219599  1 O  pz                37      0.219599  2 O  pz         
+     2      0.194730  1 O  s                 32      0.194730  2 O  s          
+
+ Vector   40  Occ=0.000000D+00  E= 5.049649D+00
+              MO Center=  8.6D-11, -9.0D-11,  1.4D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.535991  1 O  f -3              54      0.535991  2 O  f -3       
+    30      0.447672  1 O  f  3              60      0.447672  2 O  f  3       
+
+ Vector   41  Occ=0.000000D+00  E= 5.049649D+00
+              MO Center=  6.4D-11, -7.0D-11,  1.4D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.535991  1 O  f  3              60      0.535991  2 O  f  3       
+    24     -0.447672  1 O  f -3              54     -0.447672  2 O  f -3       
+
+ Vector   42  Occ=0.000000D+00  E= 5.297921D+00
+              MO Center= -1.0D-10,  1.1D-10, -1.4D-07, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.549751  1 O  f -3              54     -0.549752  2 O  f -3       
+    30      0.459035  1 O  f  3              60     -0.459036  2 O  f  3       
+
+ Vector   43  Occ=0.000000D+00  E= 5.297921D+00
+              MO Center= -7.4D-11,  8.1D-11, -1.4D-07, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.549751  1 O  f  3              60     -0.549752  2 O  f  3       
+    24     -0.459035  1 O  f -3              54      0.459036  2 O  f -3       
+
+ Vector   44  Occ=0.000000D+00  E= 5.838218D+00
+              MO Center=  8.7D-11, -1.0D-10, -7.0D-09, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.712466  1 O  f  2              59      0.712466  2 O  f  2       
+    18     -0.301307  1 O  d  2              48      0.301307  2 O  d  2       
+    23      0.052083  1 O  d  2              53     -0.052083  2 O  d  2       
+
+ Vector   45  Occ=0.000000D+00  E= 5.838218D+00
+              MO Center=  1.1D-10, -1.1D-10, -6.9D-09, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.712466  1 O  f -2              55      0.712466  2 O  f -2       
+    14     -0.301307  1 O  d -2              44      0.301307  2 O  d -2       
+    19      0.052083  1 O  d -2              49     -0.052083  2 O  d -2       
+
+ Vector   46  Occ=0.000000D+00  E= 5.905446D+00
+              MO Center=  4.2D-10, -4.5D-10,  2.4D-08, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.893433  1 O  s                 34     -3.893433  2 O  s          
+    10     -1.922291  1 O  pz                40     -1.922291  2 O  pz         
+    13     -1.599290  1 O  pz                43     -1.599290  2 O  pz         
+    21      1.417853  1 O  d  0              51     -1.417853  2 O  d  0       
+    27     -0.777398  1 O  f  0              57     -0.777398  2 O  f  0       
+
+ Vector   47  Occ=0.000000D+00  E= 6.163503D+00
+              MO Center= -9.8D-11,  1.1D-10,  1.8D-07, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.817609  1 O  d  2              48      0.817609  2 O  d  2       
+    23     -0.376394  1 O  d  2              53     -0.376394  2 O  d  2       
+
+ Vector   48  Occ=0.000000D+00  E= 6.163503D+00
+              MO Center= -1.1D-10,  1.1D-10,  1.8D-07, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.817609  1 O  d -2              44      0.817609  2 O  d -2       
+    19     -0.376394  1 O  d -2              49     -0.376394  2 O  d -2       
+
+ Vector   49  Occ=0.000000D+00  E= 6.384449D+00
+              MO Center= -7.8D-10,  9.5D-10, -2.0D-07, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.778085  1 O  d  2              48     -0.778085  2 O  d  2       
+    23     -0.511391  1 O  d  2              53      0.511391  2 O  d  2       
+    29      0.324340  1 O  f  2              59      0.324340  2 O  f  2       
+
+ Vector   50  Occ=0.000000D+00  E= 6.384450D+00
+              MO Center= -2.1D-09,  2.1D-09, -2.0D-07, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.778085  1 O  d -2              44     -0.778085  2 O  d -2       
+    19     -0.511391  1 O  d -2              49      0.511391  2 O  d -2       
+    25      0.324340  1 O  f -2              55      0.324340  2 O  f -2       
+
+ Vector   51  Occ=0.000000D+00  E= 6.427162D+00
+              MO Center=  7.2D-10, -9.6D-10,  3.5D-07, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.648224  1 O  d  1              47      0.648223  2 O  d  1       
+    15     -0.527645  1 O  d -1              45     -0.527645  2 O  d -1       
+    22     -0.495345  1 O  d  1              52     -0.495345  2 O  d  1       
+    20      0.403204  1 O  d -1              50      0.403204  2 O  d -1       
+    11     -0.192526  1 O  px                41      0.192526  2 O  px         
+
+ Vector   52  Occ=0.000000D+00  E= 6.427162D+00
+              MO Center=  1.9D-09, -1.8D-09,  3.2D-07, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.648224  1 O  d -1              45      0.648223  2 O  d -1       
+    17      0.527645  1 O  d  1              47      0.527645  2 O  d  1       
+    20     -0.495345  1 O  d -1              50     -0.495345  2 O  d -1       
+    22     -0.403204  1 O  d  1              52     -0.403204  2 O  d  1       
+    12      0.192526  1 O  py                42     -0.192526  2 O  py         
+
+ Vector   53  Occ=0.000000D+00  E= 6.532087D+00
+              MO Center=  3.7D-11, -1.6D-11, -3.4D-07, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.611808  1 O  d  1              47     -0.611808  2 O  d  1       
+    15     -0.527853  1 O  d -1              45      0.527853  2 O  d -1       
+    22     -0.287747  1 O  d  1              52      0.287748  2 O  d  1       
+    20      0.248262  1 O  d -1              50     -0.248262  2 O  d -1       
+    28      0.161603  1 O  f  1              58      0.161603  2 O  f  1       
+
+ Vector   54  Occ=0.000000D+00  E= 6.532087D+00
+              MO Center=  3.4D-10, -3.8D-10, -3.1D-07, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.611808  1 O  d -1              45     -0.611808  2 O  d -1       
+    17      0.527853  1 O  d  1              47     -0.527853  2 O  d  1       
+    20     -0.287747  1 O  d -1              50      0.287748  2 O  d -1       
+    22     -0.248262  1 O  d  1              52      0.248262  2 O  d  1       
+    26      0.161603  1 O  f -1              56      0.161603  2 O  f -1       
+
+ Vector   55  Occ=0.000000D+00  E= 6.804950D+00
+              MO Center=  1.8D-10, -1.9D-10,  3.9D-08, r^2= 6.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.796195  1 O  s                 32     -0.796195  2 O  s          
+    16     -0.716485  1 O  d  0              46      0.716485  2 O  d  0       
+     3     -0.657097  1 O  s                 33      0.657097  2 O  s          
+     1      0.647707  1 O  s                 31     -0.647707  2 O  s          
+     4     -0.502179  1 O  s                 34      0.502179  2 O  s          
+
+ Vector   56  Occ=0.000000D+00  E= 7.128654D+00
+              MO Center=  1.6D-10, -1.7D-10, -4.7D-08, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.779716  1 O  s                 32      1.779716  2 O  s          
+     3     -1.588427  1 O  s                 33     -1.588427  2 O  s          
+     1      1.457160  1 O  s                 31      1.457160  2 O  s          
+     4     -0.650633  1 O  s                 34     -0.650633  2 O  s          
+    16     -0.267308  1 O  d  0              46     -0.267308  2 O  d  0       
+
+ Vector   57  Occ=0.000000D+00  E= 7.341587D+00
+              MO Center= -4.3D-10,  3.8D-10, -2.4D-08, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28     -0.756285  1 O  f  1              58      0.756285  2 O  f  1       
+    22      0.712344  1 O  d  1              52      0.712344  2 O  d  1       
+    26     -0.662707  1 O  f -1              56      0.662707  2 O  f -1       
+    20      0.624202  1 O  d -1              50      0.624202  2 O  d -1       
+     8      0.496577  1 O  px                38     -0.496577  2 O  px         
+
+ Vector   58  Occ=0.000000D+00  E= 7.341587D+00
+              MO Center=  3.7D-11,  4.1D-11, -2.3D-08, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26     -0.756285  1 O  f -1              56      0.756285  2 O  f -1       
+    20      0.712344  1 O  d -1              50      0.712344  2 O  d -1       
+    28      0.662707  1 O  f  1              58     -0.662707  2 O  f  1       
+    22     -0.624202  1 O  d  1              52     -0.624202  2 O  d  1       
+     9     -0.496577  1 O  py                39      0.496577  2 O  py         
+
+ Vector   59  Occ=0.000000D+00  E= 7.705915D+00
+              MO Center= -6.0D-10,  6.3D-10, -3.3D-08, r^2= 9.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.388164  1 O  s                 32      1.388164  2 O  s          
+     1      0.909950  1 O  s                 31      0.909950  2 O  s          
+    21     -0.804005  1 O  d  0              51     -0.804005  2 O  d  0       
+    16      0.780719  1 O  d  0              46      0.780719  2 O  d  0       
+     4     -0.582672  1 O  s                 34     -0.582672  2 O  s          
+
+ Vector   60  Occ=0.000000D+00  E= 1.244384D+01
+              MO Center=  4.7D-13, -5.9D-13, -4.9D-09, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      3.452154  1 O  s                 32     -3.452154  2 O  s          
+    10     -2.959744  1 O  pz                40     -2.959744  2 O  pz         
+     1      2.300206  1 O  s                 31     -2.300206  2 O  s          
+     3     -2.013019  1 O  s                 33      2.013019  2 O  s          
+    21      1.568446  1 O  d  0              51     -1.568446  2 O  d  0       
+
+
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-1.880462D+01
+              MO Center=  9.1D-14, -9.7D-14,  3.7D-04, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.676243  1 O  s                 31      0.675832  2 O  s          
+     3      0.049185  1 O  s                 33      0.049153  2 O  s          
+
+ Vector    2  Occ=1.000000D+00  E=-1.880438D+01
+              MO Center=  1.0D-13, -1.1D-13, -3.7D-04, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.671454  1 O  s                 31     -0.671868  2 O  s          
+     3      0.052008  1 O  s                 33     -0.052038  2 O  s          
+
+ Vector    3  Occ=1.000000D+00  E=-1.408812D+00
+              MO Center=  1.9D-10, -2.0D-10,  3.6D-08, r^2= 4.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.338314  1 O  s                 32      0.338314  2 O  s          
+     4      0.168134  1 O  s                 34      0.168134  2 O  s          
+    10     -0.122392  1 O  pz                40      0.122392  2 O  pz         
+     7     -0.105811  1 O  pz                37      0.105811  2 O  pz         
+     3      0.089993  1 O  s                 33      0.089993  2 O  s          
+
+ Vector    4  Occ=1.000000D+00  E=-8.773266D-01
+              MO Center=  1.8D-10, -1.9D-10,  1.3D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.388776  1 O  s                 32     -0.388776  2 O  s          
+     4      0.320704  1 O  s                 34     -0.320704  2 O  s          
+     3      0.108477  1 O  s                 33     -0.108477  2 O  s          
+     7      0.087876  1 O  pz                37      0.087876  2 O  pz         
+    10      0.086771  1 O  pz                40      0.086771  2 O  pz         
+
+ Vector    5  Occ=1.000000D+00  E=-6.439884D-01
+              MO Center= -4.1D-10,  4.3D-10, -1.5D-07, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.298565  1 O  pz                40     -0.298565  2 O  pz         
+     7      0.261364  1 O  pz                37     -0.261364  2 O  pz         
+     4      0.256393  1 O  s                 34      0.256393  2 O  s          
+    13      0.175898  1 O  pz                43     -0.175898  2 O  pz         
+     2      0.116550  1 O  s                 32      0.116550  2 O  s          
+
+ Vector    6  Occ=1.000000D+00  E=-6.027730D-01
+              MO Center=  1.7D-10, -2.8D-11,  3.7D-08, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.269878  1 O  px                38      0.269878  2 O  px         
+     5      0.230092  1 O  px                35      0.230092  2 O  px         
+    11      0.199272  1 O  px                41      0.199272  2 O  px         
+     9      0.117691  1 O  py                39      0.117691  2 O  py         
+     6      0.100341  1 O  py                36      0.100341  2 O  py         
+
+ Vector    7  Occ=1.000000D+00  E=-6.027730D-01
+              MO Center=  2.9D-10, -4.5D-10,  3.7D-08, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.269878  1 O  py                39      0.269878  2 O  py         
+     6      0.230092  1 O  py                36      0.230092  2 O  py         
+    12      0.199272  1 O  py                42      0.199272  2 O  py         
+     8     -0.117691  1 O  px                38     -0.117691  2 O  px         
+     5     -0.100341  1 O  px                35     -0.100341  2 O  px         
+
+ Vector    8  Occ=0.000000D+00  E= 1.948243D-02
+              MO Center= -1.3D-10, -4.6D-11, -3.5D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.449249  1 O  px                41     -0.449249  2 O  px         
+     8      0.321284  1 O  px                38     -0.321284  2 O  px         
+     5      0.285756  1 O  px                35     -0.285756  2 O  px         
+
+ Vector    9  Occ=0.000000D+00  E= 1.948243D-02
+              MO Center=  4.0D-11,  1.5D-10, -3.4D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.449249  1 O  py                42     -0.449249  2 O  py         
+     9      0.321284  1 O  py                39     -0.321284  2 O  py         
+     6      0.285756  1 O  py                36     -0.285756  2 O  py         
+
+ Vector   10  Occ=0.000000D+00  E= 3.574260D-01
+              MO Center= -3.4D-11,  3.6D-11,  1.3D-08, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.070623  1 O  s                 34     -2.070623  2 O  s          
+    13     -1.631161  1 O  pz                43     -1.631161  2 O  pz         
+    10     -0.321336  1 O  pz                40     -0.321336  2 O  pz         
+     2      0.237939  1 O  s                 32     -0.237939  2 O  s          
+     7     -0.194309  1 O  pz                37     -0.194309  2 O  pz         
+
+ Vector   11  Occ=0.000000D+00  E= 6.516069D-01
+              MO Center= -1.2D-10,  4.0D-11,  1.9D-07, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.696115  1 O  px                41      0.696115  2 O  px         
+     8     -0.524325  1 O  px                38     -0.524325  2 O  px         
+     5     -0.184654  1 O  px                35     -0.184654  2 O  px         
+    22     -0.063065  1 O  d  1              52      0.063065  2 O  d  1       
+    12     -0.053036  1 O  py                42     -0.053036  2 O  py         
+
+ Vector   12  Occ=0.000000D+00  E= 6.516069D-01
+              MO Center= -2.3D-11,  1.1D-10,  1.9D-07, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.696115  1 O  py                42      0.696115  2 O  py         
+     9     -0.524325  1 O  py                39     -0.524325  2 O  py         
+     6     -0.184654  1 O  py                36     -0.184654  2 O  py         
+    20      0.063065  1 O  d -1              50     -0.063065  2 O  d -1       
+    11      0.053036  1 O  px                41      0.053036  2 O  px         
+
+ Vector   13  Occ=0.000000D+00  E= 6.569495D-01
+              MO Center= -9.9D-11,  1.1D-10,  1.4D-06, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      1.946233  1 O  s                 34     -1.946233  2 O  s          
+    13     -1.670986  1 O  pz                43     -1.670984  2 O  pz         
+    10      0.342615  1 O  pz                40      0.342614  2 O  pz         
+     7      0.336046  1 O  pz                37      0.336046  2 O  pz         
+    21      0.303725  1 O  d  0              51     -0.303725  2 O  d  0       
+
+ Vector   14  Occ=0.000000D+00  E= 6.764758D-01
+              MO Center= -4.8D-11,  5.1D-11, -1.4D-06, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.019292  1 O  pz                43     -1.019295  2 O  pz         
+    10     -0.474450  1 O  pz                40      0.474451  2 O  pz         
+     4      0.302993  1 O  s                 34      0.302990  2 O  s          
+     7     -0.127097  1 O  pz                37      0.127097  2 O  pz         
+    16      0.026369  1 O  d  0              46      0.026369  2 O  d  0       
+
+ Vector   15  Occ=0.000000D+00  E= 7.765128D-01
+              MO Center=  2.9D-10,  5.8D-12, -1.9D-07, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.236081  1 O  px                41     -1.236081  2 O  px         
+     8     -0.517084  1 O  px                38      0.517084  2 O  px         
+    12      0.287495  1 O  py                42     -0.287495  2 O  py         
+     5     -0.198166  1 O  px                35      0.198166  2 O  px         
+     9     -0.120267  1 O  py                39      0.120267  2 O  py         
+
+ Vector   16  Occ=0.000000D+00  E= 7.765128D-01
+              MO Center=  1.8D-10, -5.0D-10, -1.9D-07, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.236081  1 O  py                42     -1.236081  2 O  py         
+     9     -0.517084  1 O  py                39      0.517084  2 O  py         
+    11     -0.287495  1 O  px                41      0.287495  2 O  px         
+     6     -0.198166  1 O  py                36      0.198166  2 O  py         
+     8      0.120267  1 O  px                38     -0.120267  2 O  px         
+
+ Vector   17  Occ=0.000000D+00  E= 8.224954D-01
+              MO Center=  2.3D-11, -2.3D-11, -2.5D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     -0.951343  1 O  s                 34     -0.951342  2 O  s          
+     2      0.942339  1 O  s                 32      0.942339  2 O  s          
+     1      0.327811  1 O  s                 31      0.327811  2 O  s          
+     3      0.170884  1 O  s                 33      0.170884  2 O  s          
+    21      0.136486  1 O  d  0              51      0.136486  2 O  d  0       
+
+ Vector   18  Occ=0.000000D+00  E= 1.373508D+00
+              MO Center= -2.0D-10,  2.1D-10, -2.4D-08, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.472368  1 O  s                 34     -5.472368  2 O  s          
+    13     -2.405422  1 O  pz                43     -2.405422  2 O  pz         
+     2     -1.116773  1 O  s                 32      1.116773  2 O  s          
+    10     -0.543164  1 O  pz                40     -0.543164  2 O  pz         
+     1     -0.400622  1 O  s                 31      0.400622  2 O  s          
+
+ Vector   19  Occ=0.000000D+00  E= 1.386728D+00
+              MO Center= -1.6D-10,  1.6D-10,  4.8D-08, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.649624  1 O  d -2              49      0.649624  2 O  d -2       
+
+ Vector   20  Occ=0.000000D+00  E= 1.386728D+00
+              MO Center= -3.5D-11,  4.8D-11,  4.8D-08, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.649624  1 O  d  2              53      0.649624  2 O  d  2       
+
+ Vector   21  Occ=0.000000D+00  E= 1.477520D+00
+              MO Center=  8.5D-11, -5.6D-11,  1.8D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.593100  1 O  d  1              52     -0.593100  2 O  d  1       
+     8     -0.150935  1 O  px                38     -0.150935  2 O  px         
+     5     -0.103550  1 O  px                35     -0.103550  2 O  px         
+    20     -0.031755  1 O  d -1              50      0.031755  2 O  d -1       
+
+ Vector   22  Occ=0.000000D+00  E= 1.477520D+00
+              MO Center=  6.9D-11, -1.1D-10,  1.8D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.593100  1 O  d -1              50     -0.593100  2 O  d -1       
+     9      0.150935  1 O  py                39      0.150935  2 O  py         
+     6      0.103550  1 O  py                36      0.103550  2 O  py         
+    22      0.031755  1 O  d  1              52     -0.031755  2 O  d  1       
+
+ Vector   23  Occ=0.000000D+00  E= 1.821568D+00
+              MO Center=  6.1D-11, -6.2D-11, -4.6D-08, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.786508  1 O  d -2              49     -0.786508  2 O  d -2       
+
+ Vector   24  Occ=0.000000D+00  E= 1.821568D+00
+              MO Center=  5.5D-11, -6.2D-11, -4.6D-08, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.786508  1 O  d  2              53     -0.786508  2 O  d  2       
+
+ Vector   25  Occ=0.000000D+00  E= 2.282002D+00
+              MO Center= -1.4D-11,  1.4D-11,  1.5D-06, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.847287  1 O  d  0              51      0.847284  2 O  d  0       
+     2     -0.662865  1 O  s                 32     -0.662866  2 O  s          
+    13     -0.640061  1 O  pz                43      0.640058  2 O  pz         
+    10      0.499672  1 O  pz                40     -0.499674  2 O  pz         
+     4      0.328028  1 O  s                 34      0.328021  2 O  s          
+
+ Vector   26  Occ=0.000000D+00  E= 2.299961D+00
+              MO Center=  3.7D-11, -4.1D-11, -1.5D-06, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.212085  1 O  s                 34     -4.212086  2 O  s          
+    13     -2.113802  1 O  pz                43     -2.113804  2 O  pz         
+    21      1.510042  1 O  d  0              51     -1.510044  2 O  d  0       
+    10     -0.979847  1 O  pz                40     -0.979846  2 O  pz         
+     7     -0.256521  1 O  pz                37     -0.256521  2 O  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 2.354465D+00
+              MO Center=  2.1D-10, -1.9D-11, -1.4D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.153651  1 O  d  1              52      1.153651  2 O  d  1       
+    11      0.633583  1 O  px                41     -0.633583  2 O  px         
+     5      0.116818  1 O  px                35     -0.116818  2 O  px         
+    20      0.108278  1 O  d -1              50      0.108278  2 O  d -1       
+    12     -0.059466  1 O  py                42      0.059466  2 O  py         
+
+ Vector   28  Occ=0.000000D+00  E= 2.354465D+00
+              MO Center= -1.8D-11, -1.8D-10, -1.4D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.153651  1 O  d -1              50      1.153651  2 O  d -1       
+    12     -0.633583  1 O  py                42      0.633583  2 O  py         
+     6     -0.116818  1 O  py                36      0.116818  2 O  py         
+    22     -0.108278  1 O  d  1              52     -0.108278  2 O  d  1       
+    11     -0.059466  1 O  px                41      0.059466  2 O  px         
+
+ Vector   29  Occ=0.000000D+00  E= 3.603550D+00
+              MO Center=  1.0D-10, -5.2D-11,  1.2D-07, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.857704  1 O  px                38      0.857704  2 O  px         
+     5     -0.751340  1 O  px                35     -0.751340  2 O  px         
+     9     -0.475133  1 O  py                39     -0.475133  2 O  py         
+     6      0.416212  1 O  py                36      0.416212  2 O  py         
+    11     -0.312369  1 O  px                41     -0.312369  2 O  px         
+
+ Vector   30  Occ=0.000000D+00  E= 3.603550D+00
+              MO Center= -2.3D-11, -3.2D-11,  1.2D-07, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.857704  1 O  py                39      0.857704  2 O  py         
+     6     -0.751340  1 O  py                36     -0.751340  2 O  py         
+     8      0.475133  1 O  px                38      0.475133  2 O  px         
+     5     -0.416212  1 O  px                35     -0.416212  2 O  px         
+    12     -0.312369  1 O  py                42     -0.312369  2 O  py         
+
+ Vector   31  Occ=0.000000D+00  E= 3.740373D+00
+              MO Center= -3.0D-11,  3.2D-11,  1.9D-08, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -0.898527  1 O  pz                40      0.898527  2 O  pz         
+     7      0.837831  1 O  pz                37     -0.837831  2 O  pz         
+    13      0.459529  1 O  pz                43     -0.459529  2 O  pz         
+    27      0.187364  1 O  f  0              57     -0.187364  2 O  f  0       
+     4      0.077242  1 O  s                 34      0.077241  2 O  s          
+
+ Vector   32  Occ=0.000000D+00  E= 3.893231D+00
+              MO Center= -6.7D-11,  5.2D-12, -1.3D-07, r^2= 8.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.874931  1 O  px                38     -0.874931  2 O  px         
+     5     -0.678910  1 O  px                35      0.678910  2 O  px         
+     9      0.655993  1 O  py                39     -0.655993  2 O  py         
+     6     -0.509023  1 O  py                36      0.509024  2 O  py         
+    11     -0.390445  1 O  px                41      0.390445  2 O  px         
+
+ Vector   33  Occ=0.000000D+00  E= 3.893231D+00
+              MO Center= -3.5D-10,  4.4D-10, -1.3D-07, r^2= 8.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.874931  1 O  py                39     -0.874931  2 O  py         
+     6     -0.678910  1 O  py                36      0.678910  2 O  py         
+     8     -0.655993  1 O  px                38      0.655993  2 O  px         
+     5      0.509023  1 O  px                35     -0.509024  2 O  px         
+    12     -0.390445  1 O  py                42      0.390445  2 O  py         
+
+ Vector   34  Occ=0.000000D+00  E= 4.756786D+00
+              MO Center= -8.0D-12,  7.4D-12,  2.3D-08, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.660318  1 O  f -2              55     -0.660318  2 O  f -2       
+    19      0.094317  1 O  d -2              49      0.094317  2 O  d -2       
+
+ Vector   35  Occ=0.000000D+00  E= 4.756786D+00
+              MO Center=  1.0D-11, -9.6D-12,  2.3D-08, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.660318  1 O  f  2              59     -0.660318  2 O  f  2       
+    23      0.094317  1 O  d  2              53      0.094317  2 O  d  2       
+
+ Vector   36  Occ=0.000000D+00  E= 4.825094D+00
+              MO Center= -3.8D-11,  1.8D-11,  4.7D-09, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.458879  1 O  f  1              58      0.458879  2 O  f  1       
+    26      0.390689  1 O  f -1              56      0.390689  2 O  f -1       
+    17     -0.177890  1 O  d  1              47      0.177890  2 O  d  1       
+    15     -0.151455  1 O  d -1              45      0.151455  2 O  d -1       
+     8      0.144543  1 O  px                38      0.144543  2 O  px         
+
+ Vector   37  Occ=0.000000D+00  E= 4.825094D+00
+              MO Center=  2.5D-11, -3.2D-12,  4.1D-09, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      0.458879  1 O  f -1              56      0.458879  2 O  f -1       
+    28     -0.390689  1 O  f  1              58     -0.390689  2 O  f  1       
+    15     -0.177890  1 O  d -1              45      0.177890  2 O  d -1       
+    17      0.151455  1 O  d  1              47     -0.151455  2 O  d  1       
+     9     -0.144543  1 O  py                39     -0.144543  2 O  py         
+
+ Vector   38  Occ=0.000000D+00  E= 4.896664D+00
+              MO Center= -8.0D-12,  8.3D-12, -2.3D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.338730  1 O  s                 34     -3.338730  2 O  s          
+    10     -2.112978  1 O  pz                40     -2.112978  2 O  pz         
+    13     -1.181582  1 O  pz                43     -1.181582  2 O  pz         
+    21      0.997192  1 O  d  0              51     -0.997192  2 O  d  0       
+     7      0.834228  1 O  pz                37      0.834228  2 O  pz         
+
+ Vector   39  Occ=0.000000D+00  E= 5.062942D+00
+              MO Center=  1.2D-10, -1.2D-10,  1.1D-08, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.497296  1 O  f  0              57     -0.497296  2 O  f  0       
+    16     -0.426238  1 O  d  0              46     -0.426238  2 O  d  0       
+    21      0.231634  1 O  d  0              51      0.231634  2 O  d  0       
+     7     -0.221583  1 O  pz                37      0.221583  2 O  pz         
+     2      0.209105  1 O  s                 32      0.209105  2 O  s          
+
+ Vector   40  Occ=0.000000D+00  E= 5.109438D+00
+              MO Center=  6.2D-13, -6.7D-13,  1.3D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.541803  1 O  f  3              60      0.541803  2 O  f  3       
+    24     -0.440620  1 O  f -3              54     -0.440620  2 O  f -3       
+
+ Vector   41  Occ=0.000000D+00  E= 5.109438D+00
+              MO Center=  1.4D-13, -1.5D-13,  1.3D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.541803  1 O  f -3              54      0.541803  2 O  f -3       
+    30      0.440620  1 O  f  3              60      0.440620  2 O  f  3       
+
+ Vector   42  Occ=0.000000D+00  E= 5.361126D+00
+              MO Center= -8.7D-11,  9.4D-11, -1.3D-07, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.555686  1 O  f  3              60     -0.555686  2 O  f  3       
+    24     -0.451834  1 O  f -3              54      0.451834  2 O  f -3       
+
+ Vector   43  Occ=0.000000D+00  E= 5.361126D+00
+              MO Center= -1.2D-10,  1.2D-10, -1.3D-07, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.555686  1 O  f -3              54     -0.555686  2 O  f -3       
+    30      0.451834  1 O  f  3              60     -0.451834  2 O  f  3       
+
+ Vector   44  Occ=0.000000D+00  E= 5.889864D+00
+              MO Center=  6.2D-11, -7.1D-11, -1.1D-08, r^2= 7.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.720349  1 O  f  2              59      0.720349  2 O  f  2       
+    18     -0.281730  1 O  d  2              48      0.281730  2 O  d  2       
+    23      0.038133  1 O  d  2              53     -0.038133  2 O  d  2       
+
+ Vector   45  Occ=0.000000D+00  E= 5.889865D+00
+              MO Center=  8.0D-11, -7.9D-11, -1.1D-08, r^2= 7.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.720349  1 O  f -2              55      0.720349  2 O  f -2       
+    14     -0.281730  1 O  d -2              44      0.281730  2 O  d -2       
+    19      0.038132  1 O  d -2              49     -0.038132  2 O  d -2       
+
+ Vector   46  Occ=0.000000D+00  E= 5.945831D+00
+              MO Center=  1.8D-10, -1.9D-10,  2.3D-08, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.875926  1 O  s                 34     -3.875926  2 O  s          
+    10     -1.923325  1 O  pz                40     -1.923325  2 O  pz         
+    13     -1.590987  1 O  pz                43     -1.590987  2 O  pz         
+    21      1.414268  1 O  d  0              51     -1.414268  2 O  d  0       
+    27     -0.781506  1 O  f  0              57     -0.781506  2 O  f  0       
+
+ Vector   47  Occ=0.000000D+00  E= 6.251039D+00
+              MO Center= -5.9D-11,  6.7D-11,  1.8D-07, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.817565  1 O  d  2              48      0.817565  2 O  d  2       
+    23     -0.372796  1 O  d  2              53     -0.372796  2 O  d  2       
+
+ Vector   48  Occ=0.000000D+00  E= 6.251040D+00
+              MO Center= -7.6D-11,  7.6D-11,  1.8D-07, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.817565  1 O  d -2              44      0.817565  2 O  d -2       
+    19     -0.372796  1 O  d -2              49     -0.372796  2 O  d -2       
+
+ Vector   49  Occ=0.000000D+00  E= 6.466955D+00
+              MO Center= -1.4D-09,  1.7D-09, -2.0D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.785374  1 O  d  2              48     -0.785374  2 O  d  2       
+    23     -0.507877  1 O  d  2              53      0.507877  2 O  d  2       
+    29      0.306459  1 O  f  2              59      0.306459  2 O  f  2       
+
+ Vector   50  Occ=0.000000D+00  E= 6.466956D+00
+              MO Center= -3.6D-09,  3.6D-09, -2.0D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.785374  1 O  d -2              44     -0.785374  2 O  d -2       
+    19     -0.507877  1 O  d -2              49      0.507877  2 O  d -2       
+    25      0.306459  1 O  f -2              55      0.306459  2 O  f -2       
+
+ Vector   51  Occ=0.000000D+00  E= 6.483474D+00
+              MO Center=  1.3D-09, -1.9D-09,  3.4D-07, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.671195  1 O  d  1              47      0.671195  2 O  d  1       
+    22     -0.508655  1 O  d  1              52     -0.508655  2 O  d  1       
+    15     -0.497600  1 O  d -1              45     -0.497600  2 O  d -1       
+    20      0.377099  1 O  d -1              50      0.377099  2 O  d -1       
+    11     -0.197471  1 O  px                41      0.197471  2 O  px         
+
+ Vector   52  Occ=0.000000D+00  E= 6.483474D+00
+              MO Center=  3.6D-09, -3.3D-09,  3.3D-07, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.671195  1 O  d -1              45      0.671195  2 O  d -1       
+    20     -0.508655  1 O  d -1              50     -0.508655  2 O  d -1       
+    17      0.497600  1 O  d  1              47      0.497600  2 O  d  1       
+    22     -0.377099  1 O  d  1              52     -0.377099  2 O  d  1       
+    12      0.197471  1 O  py                42     -0.197471  2 O  py         
+
+ Vector   53  Occ=0.000000D+00  E= 6.587386D+00
+              MO Center=  3.3D-11, -1.2D-11, -3.3D-07, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.627235  1 O  d  1              47     -0.627235  2 O  d  1       
+    15     -0.510152  1 O  d -1              45      0.510152  2 O  d -1       
+    22     -0.293547  1 O  d  1              52      0.293547  2 O  d  1       
+    20      0.238752  1 O  d -1              50     -0.238752  2 O  d -1       
+    28      0.164795  1 O  f  1              58      0.164794  2 O  f  1       
+
+ Vector   54  Occ=0.000000D+00  E= 6.587386D+00
+              MO Center=  2.2D-10, -2.6D-10, -3.2D-07, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.627235  1 O  d -1              45     -0.627235  2 O  d -1       
+    17      0.510152  1 O  d  1              47     -0.510152  2 O  d  1       
+    20     -0.293547  1 O  d -1              50      0.293547  2 O  d -1       
+    22     -0.238752  1 O  d  1              52      0.238752  2 O  d  1       
+    26      0.164795  1 O  f -1              56      0.164794  2 O  f -1       
+
+ Vector   55  Occ=0.000000D+00  E= 6.843369D+00
+              MO Center=  8.3D-11, -8.8D-11,  3.8D-08, r^2= 6.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.798202  1 O  s                 32     -0.798202  2 O  s          
+    16     -0.719774  1 O  d  0              46      0.719774  2 O  d  0       
+     3     -0.653688  1 O  s                 33      0.653688  2 O  s          
+     1      0.646162  1 O  s                 31     -0.646162  2 O  s          
+     4     -0.471793  1 O  s                 34      0.471793  2 O  s          
+
+ Vector   56  Occ=0.000000D+00  E= 7.167803D+00
+              MO Center=  7.3D-11, -7.8D-11, -4.6D-08, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.757847  1 O  s                 32      1.757847  2 O  s          
+     3     -1.580091  1 O  s                 33     -1.580091  2 O  s          
+     1      1.442861  1 O  s                 31      1.442861  2 O  s          
+     4     -0.640257  1 O  s                 34     -0.640257  2 O  s          
+    16     -0.277310  1 O  d  0              46     -0.277310  2 O  d  0       
+
+ Vector   57  Occ=0.000000D+00  E= 7.379183D+00
+              MO Center= -2.6D-10,  1.7D-10, -2.3D-08, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28     -0.834613  1 O  f  1              58      0.834613  2 O  f  1       
+    22      0.785508  1 O  d  1              52      0.785508  2 O  d  1       
+    26     -0.560703  1 O  f -1              56      0.560703  2 O  f -1       
+     8      0.546668  1 O  px                38     -0.546668  2 O  px         
+    20      0.527714  1 O  d -1              50      0.527714  2 O  d -1       
+
+ Vector   58  Occ=0.000000D+00  E= 7.379183D+00
+              MO Center=  3.5D-11,  6.0D-11, -2.2D-08, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26     -0.834613  1 O  f -1              56      0.834613  2 O  f -1       
+    20      0.785508  1 O  d -1              50      0.785508  2 O  d -1       
+    28      0.560703  1 O  f  1              58     -0.560703  2 O  f  1       
+     9     -0.546668  1 O  py                39      0.546668  2 O  py         
+    22     -0.527714  1 O  d  1              52     -0.527714  2 O  d  1       
+
+ Vector   59  Occ=0.000000D+00  E= 7.750875D+00
+              MO Center= -3.6D-10,  3.9D-10, -3.2D-08, r^2= 9.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.407856  1 O  s                 32      1.407856  2 O  s          
+     1      0.928453  1 O  s                 31      0.928453  2 O  s          
+    21     -0.801365  1 O  d  0              51     -0.801365  2 O  d  0       
+    16      0.778333  1 O  d  0              46      0.778333  2 O  d  0       
+     3     -0.595053  1 O  s                 33     -0.595053  2 O  s          
+
+ Vector   60  Occ=0.000000D+00  E= 1.248513D+01
+              MO Center= -2.8D-14,  2.5D-14, -4.8D-09, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      3.450936  1 O  s                 32     -3.450936  2 O  s          
+    10     -2.953657  1 O  pz                40     -2.953657  2 O  pz         
+     1      2.299899  1 O  s                 31     -2.299899  2 O  s          
+     3     -2.013946  1 O  s                 33      2.013946  2 O  s          
+    21      1.564283  1 O  d  0              51     -1.564283  2 O  d  0       
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      2      1      3      4      6      7      5      8      9     10
+ overlap   1.000  1.000  1.000  1.000  0.999  0.999  1.000  0.893  0.893  0.997
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     17     18     19     20
+ overlap   0.993  0.993  0.998  0.999  0.996  0.996  0.999  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     24     25     26     27     28     29     30
+ overlap   0.997  0.997  1.000  1.000  1.000  1.000  0.999  0.999  0.984  0.984
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     36     37     38     39     41
+ overlap   1.000  1.000  1.000  1.000  1.000  0.998  0.998  1.000  1.000  1.000
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     40     43     42     44     45     46     47     48     49     50
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     51     52     53     54     55     56     57     58     59     60
+ overlap   0.999  0.999  1.000  1.000  1.000  1.000  0.992  0.992  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      2.0058 (Exact =     2.0000)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          41.217266175299           0.000000000000           0.000000000000
+           0.000000000000          41.217266175299           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -9.000000     -7.000000     16.000000
+
+     1   1 0 0     -0.000000      0.000000     -0.000000      0.000000
+     1   0 1 0      0.000000     -0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+
+     2   2 0 0     -7.610964     -4.435348     -3.175617      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -7.610964     -4.435348     -3.175617      0.000000
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -8.092450    -16.319577    -12.388064     20.615191
+
+
+ Task  times  cpu:       18.9s     wall:       18.9s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+  Deleted DRIVER restart files 
+
+
+
+                           NWChem Geometry Optimization
+                           ----------------------------
+
+
+  no constraints, skipping    0.0000000000000000     
+ maximum gradient threshold         (gmax) =   0.000450
+ rms gradient threshold             (grms) =   0.000300
+ maximum cartesian step threshold   (xmax) =   0.001800
+ rms cartesian step threshold       (xrms) =   0.001200
+ fixed trust radius                (trust) =   0.300000
+ maximum step size to saddle      (sadstp) =   0.100000
+ energy precision                  (eprec) =   5.0D-06
+ maximum number of steps          (nptopt) =  100
+ initial hessian option           (inhess) =    0
+ line search option               (linopt) =    1
+ hessian update option            (modupd) =    1
+ saddle point option              (modsad) =    0
+ initial eigen-mode to follow     (moddir) =    0
+ initial variable to follow       (vardir) =    0
+ follow first negative mode     (firstneg) =    T
+ apply conjugacy                    (opcg) =    F
+ source of zmatrix                         =   autoz   
+
+
+          -------------------
+          Energy Minimization
+          -------------------
+
+
+ Names of Z-matrix variables 
+    1         
+
+ Variables with the same non-blank name are constrained to be equal
+
+
+ Using diagonal initial Hessian 
+ Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10
+
+          --------
+          Step   0
+          --------
+
+
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000     0.60066850
+    2 O                    8.0000     0.00000000     0.00000000    -0.60066850
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+
+
+ Effective nuclear repulsion energy (a.u.)      28.1913767211
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+  int_init: cando_txs set to always be  F
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          cc-pVTZ                 10       30   4s3p2d1f
+
+
+
+  The DFT is already converged 
+
+         Total DFT energy =   -147.994422470893
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    16
+           Alpha electrons :     9
+            Beta electrons :     7
+          Charge           :     0
+          Spin multiplicity:     3
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    60
+                     number of shells:    20
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    88
+                     number of shells:    28
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_lb07  1.000
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.50
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    98
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.000000   0.000000   1.135099   -0.000000   0.000000  -0.000534
+   2 O       0.000000   0.000000  -1.135099    0.000000  -0.000000   0.000534
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       9.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       9.02   |
+                 ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
+
+@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@    0    -147.99442247  0.0D+00  0.00053  0.00053  0.00000  0.00000     29.5
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.20134   -0.00053
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+  int_init: cando_txs set to always be  F
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          cc-pVTZ                 10       30   4s3p2d1f
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    16
+           Alpha electrons :     9
+            Beta electrons :     7
+          Charge           :     0
+          Spin multiplicity:     3
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    60
+                     number of shells:    20
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    88
+                     number of shells:    28
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_lb07  1.000
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.50
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    98
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:     29.6
+
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:          316800.
+            This is reduced with Schwarz screening to:          237600.
+            Incore requires a per proc buffer size of:          237601.
+          Minimum dble words available (all nodes) is:        26212960
+                   This is reduced (for later use) to:        25799827
+                      proc 0 Suggested buffer size is:          237601
+                         Max Suggested buffer size is:          237601
+                              no. integral batches is:            1000
+
+          Incore memory use for 3-center 2e- integrals is turned off. 
+   Time prior to 1st pass:     29.6
+
+ Grid_pts file          = ./libxc_o2_bnl.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     17        Max. recs in file   =    908298
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.90            12897329
+          Stack Space remaining (MW):       13.11            13106656
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -147.9944221452 -1.76D+02  5.91D-06  9.04D-07    32.2
+                                                     5.48D-06  8.42D-07
+ d= 0,ls=0.0,diis     2   -147.9944224442 -2.99D-07  3.04D-06  6.06D-08    34.9
+                                                     1.66D-06  2.54D-08
+
+
+         Total DFT energy =     -147.994422444166
+      One electron energy =     -261.356642228330
+           Coulomb energy =       99.684504865187
+    Exchange-Corr. energy =      -14.499050386191
+ Nuclear repulsion energy =       28.176765305168
+
+ Numeric. integr. density =       16.000000471342
+
+     Total iterative time =      5.3s
+
+
+
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-1.883234D+01
+              MO Center=  4.7D-14, -5.0D-14,  1.2D-03, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.671013  1 O  s                 31     -0.669642  2 O  s          
+     3      0.053600  1 O  s                 33     -0.053498  2 O  s          
+
+ Vector    2  Occ=1.000000D+00  E=-1.883217D+01
+              MO Center=  6.8D-14, -7.3D-14, -1.2D-03, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.674298  1 O  s                 31      0.675660  2 O  s          
+     3      0.050430  1 O  s                 33      0.050539  2 O  s          
+
+ Vector    3  Occ=1.000000D+00  E=-1.453987D+00
+              MO Center=  1.5D-10, -1.6D-10,  1.1D-07, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.351613  1 O  s                 32      0.351613  2 O  s          
+     4      0.163373  1 O  s                 34      0.163373  2 O  s          
+    10     -0.116021  1 O  pz                40      0.116021  2 O  pz         
+     7     -0.102009  1 O  pz                37      0.102009  2 O  pz         
+     3      0.094825  1 O  s                 33      0.094825  2 O  s          
+
+ Vector    4  Occ=1.000000D+00  E=-9.633628D-01
+              MO Center= -6.2D-12,  6.8D-12,  2.3D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.398288  1 O  s                 32     -0.398288  2 O  s          
+     4      0.338909  1 O  s                 34     -0.338909  2 O  s          
+     3      0.111799  1 O  s                 33     -0.111799  2 O  s          
+     7      0.082306  1 O  pz                37      0.082306  2 O  pz         
+    10      0.080034  1 O  pz                40      0.080034  2 O  pz         
+
+ Vector    5  Occ=1.000000D+00  E=-7.088632D-01
+              MO Center=  4.9D-10,  7.5D-10,  3.5D-07, r^2= 8.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.271692  1 O  py                39      0.271692  2 O  py         
+     6      0.230310  1 O  py                36      0.230310  2 O  py         
+    12      0.166674  1 O  py                42      0.166674  2 O  py         
+     8      0.155434  1 O  px                38      0.155433  2 O  px         
+     5      0.131759  1 O  px                35      0.131759  2 O  px         
+
+ Vector    6  Occ=1.000000D+00  E=-7.088632D-01
+              MO Center= -2.5D-09,  1.4D-09,  3.5D-07, r^2= 8.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.271692  1 O  px                38      0.271692  2 O  px         
+     5      0.230310  1 O  px                35      0.230310  2 O  px         
+    11      0.166674  1 O  px                41      0.166674  2 O  px         
+     9     -0.155434  1 O  py                39     -0.155433  2 O  py         
+     6     -0.131759  1 O  py                36     -0.131759  2 O  py         
+
+ Vector    7  Occ=1.000000D+00  E=-6.838217D-01
+              MO Center=  1.9D-09, -2.0D-09, -3.0D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.304056  1 O  pz                40     -0.304056  2 O  pz         
+     7      0.266734  1 O  pz                37     -0.266734  2 O  pz         
+     4      0.241057  1 O  s                 34      0.241057  2 O  s          
+    13      0.167266  1 O  pz                43     -0.167266  2 O  pz         
+     2      0.118936  1 O  s                 32      0.118936  2 O  s          
+
+ Vector    8  Occ=1.000000D+00  E=-4.326780D-01
+              MO Center= -1.3D-10,  1.7D-10, -3.4D-07, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.323853  1 O  py                39     -0.323853  2 O  py         
+    12      0.303956  1 O  py                42     -0.303956  2 O  py         
+     6      0.275627  1 O  py                36     -0.275627  2 O  py         
+     8     -0.160503  1 O  px                38      0.160503  2 O  px         
+    11     -0.150642  1 O  px                41      0.150642  2 O  px         
+
+ Vector    9  Occ=1.000000D+00  E=-4.326780D-01
+              MO Center= -5.9D-11,  3.1D-11, -3.4D-07, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.323853  1 O  px                38     -0.323853  2 O  px         
+    11      0.303956  1 O  px                41     -0.303956  2 O  px         
+     5      0.275627  1 O  px                35     -0.275627  2 O  px         
+     9      0.160503  1 O  py                39     -0.160503  2 O  py         
+    12      0.150642  1 O  py                42     -0.150642  2 O  py         
+
+ Vector   10  Occ=0.000000D+00  E= 3.264079D-01
+              MO Center= -7.9D-11,  8.4D-11,  1.2D-08, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      1.863697  1 O  s                 34     -1.863697  2 O  s          
+    13     -1.486623  1 O  pz                43     -1.486623  2 O  pz         
+    10     -0.341419  1 O  pz                40     -0.341419  2 O  pz         
+     2      0.237963  1 O  s                 32     -0.237963  2 O  s          
+     7     -0.220776  1 O  pz                37     -0.220776  2 O  pz         
+
+ Vector   11  Occ=0.000000D+00  E= 6.256688D-01
+              MO Center= -1.8D-10,  4.3D-10,  5.0D-07, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.681558  1 O  py                42      0.681557  2 O  py         
+     9     -0.492731  1 O  py                39     -0.492731  2 O  py         
+     6     -0.177717  1 O  py                36     -0.177717  2 O  py         
+    11     -0.174121  1 O  px                41     -0.174120  2 O  px         
+     8      0.125880  1 O  px                38      0.125880  2 O  px         
+
+ Vector   12  Occ=0.000000D+00  E= 6.256688D-01
+              MO Center= -2.3D-10,  1.1D-11,  5.0D-07, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.681558  1 O  px                41      0.681557  2 O  px         
+     8     -0.492731  1 O  px                38     -0.492731  2 O  px         
+     5     -0.177717  1 O  px                35     -0.177717  2 O  px         
+    12      0.174121  1 O  py                42      0.174120  2 O  py         
+     9     -0.125880  1 O  py                39     -0.125880  2 O  py         
+
+ Vector   13  Occ=0.000000D+00  E= 6.304907D-01
+              MO Center=  3.5D-11, -3.6D-11,  2.1D-06, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.035527  1 O  s                 34     -2.035528  2 O  s          
+    13     -1.757807  1 O  pz                43     -1.757805  2 O  pz         
+     7      0.323458  1 O  pz                10      0.321873  1 O  pz         
+    37      0.323458  2 O  pz                40      0.321873  2 O  pz         
+    21      0.303887  1 O  d  0              51     -0.303887  2 O  d  0       
+
+ Vector   14  Occ=0.000000D+00  E= 6.680924D-01
+              MO Center= -1.2D-10,  1.3D-10, -2.1D-06, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.014969  1 O  pz                43     -1.014973  2 O  pz         
+    10     -0.468876  1 O  pz                40      0.468877  2 O  pz         
+     4      0.349886  1 O  s                 34      0.349882  2 O  s          
+     7     -0.128011  1 O  pz                37      0.128011  2 O  pz         
+     2     -0.048346  1 O  s                 32     -0.048346  2 O  s          
+
+ Vector   15  Occ=0.000000D+00  E= 7.411154D-01
+              MO Center= -5.0D-12, -2.4D-10, -4.9D-07, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.213864  1 O  py                42     -1.213864  2 O  py         
+     9     -0.461914  1 O  py                39      0.461914  2 O  py         
+    11      0.453197  1 O  px                41     -0.453197  2 O  px         
+     6     -0.171941  1 O  py                 8     -0.172456  1 O  px         
+    36      0.171941  2 O  py                38      0.172456  2 O  px         
+
+ Vector   16  Occ=0.000000D+00  E= 7.411154D-01
+              MO Center=  4.9D-10, -2.7D-10, -4.9D-07, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.213864  1 O  px                41     -1.213864  2 O  px         
+     8     -0.461914  1 O  px                38      0.461914  2 O  px         
+    12     -0.453197  1 O  py                42      0.453197  2 O  py         
+     5     -0.171941  1 O  px                 9      0.172456  1 O  py         
+    35      0.171941  2 O  px                39     -0.172456  2 O  py         
+
+ Vector   17  Occ=0.000000D+00  E= 8.020489D-01
+              MO Center=  3.7D-10, -4.0D-10, -4.3D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     -0.938074  1 O  s                 34     -0.938072  2 O  s          
+     2      0.933178  1 O  s                 32      0.933178  2 O  s          
+     1      0.324245  1 O  s                 31      0.324245  2 O  s          
+     3      0.174843  1 O  s                 33      0.174843  2 O  s          
+    21      0.135991  1 O  d  0              51      0.135991  2 O  d  0       
+
+ Vector   18  Occ=0.000000D+00  E= 1.344726D+00
+              MO Center= -1.5D-10,  1.6D-10, -6.5D-08, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.437694  1 O  s                 34     -5.437694  2 O  s          
+    13     -2.402238  1 O  pz                43     -2.402238  2 O  pz         
+     2     -1.111736  1 O  s                 32      1.111736  2 O  s          
+    10     -0.522624  1 O  pz                40     -0.522624  2 O  pz         
+     1     -0.397599  1 O  s                 31      0.397599  2 O  s          
+
+ Vector   19  Occ=0.000000D+00  E= 1.351364D+00
+              MO Center= -1.2D-10,  1.2D-10,  1.4D-07, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.648124  1 O  d -2              49      0.648124  2 O  d -2       
+
+ Vector   20  Occ=0.000000D+00  E= 1.351364D+00
+              MO Center= -4.0D-11,  5.0D-11,  1.4D-07, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.648124  1 O  d  2              53      0.648124  2 O  d  2       
+
+ Vector   21  Occ=0.000000D+00  E= 1.435529D+00
+              MO Center=  5.6D-12, -2.8D-11,  5.4D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.593711  1 O  d -1              50     -0.593711  2 O  d -1       
+     9      0.134836  1 O  py                39      0.134836  2 O  py         
+     6      0.095391  1 O  py                36      0.095391  2 O  py         
+
+ Vector   22  Occ=0.000000D+00  E= 1.435529D+00
+              MO Center=  2.4D-11, -3.6D-12,  5.4D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.593711  1 O  d  1              52     -0.593711  2 O  d  1       
+     8     -0.134836  1 O  px                38     -0.134836  2 O  px         
+     5     -0.095391  1 O  px                35     -0.095391  2 O  px         
+
+ Vector   23  Occ=0.000000D+00  E= 1.761096D+00
+              MO Center=  9.1D-11, -9.1D-11, -1.4D-07, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.783263  1 O  d -2              49     -0.783263  2 O  d -2       
+
+ Vector   24  Occ=0.000000D+00  E= 1.761096D+00
+              MO Center=  3.7D-11, -4.5D-11, -1.4D-07, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.783263  1 O  d  2              53     -0.783263  2 O  d  2       
+
+ Vector   25  Occ=0.000000D+00  E= 2.251122D+00
+              MO Center= -5.7D-11,  6.0D-11,  2.8D-06, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.843717  1 O  d  0              51      0.843711  2 O  d  0       
+     2     -0.653631  1 O  s                 32     -0.653631  2 O  s          
+    13     -0.640006  1 O  pz                43      0.639999  2 O  pz         
+    10      0.498271  1 O  pz                40     -0.498274  2 O  pz         
+     4      0.325677  1 O  s                 34      0.325663  2 O  s          
+
+ Vector   26  Occ=0.000000D+00  E= 2.276588D+00
+              MO Center=  1.6D-10, -1.8D-10, -2.8D-06, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.260456  1 O  s                 34     -4.260457  2 O  s          
+    13     -2.138557  1 O  pz                43     -2.138559  2 O  pz         
+    21      1.509860  1 O  d  0              51     -1.509863  2 O  d  0       
+    10     -0.974400  1 O  pz                40     -0.974399  2 O  pz         
+     7     -0.255235  1 O  pz                37     -0.255235  2 O  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 2.320531D+00
+              MO Center=  3.7D-11, -1.7D-10, -3.8D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.126139  1 O  d -1              50      1.126139  2 O  d -1       
+    12     -0.628875  1 O  py                42      0.628875  2 O  py         
+    22      0.252782  1 O  d  1              52      0.252782  2 O  d  1       
+    11      0.141162  1 O  px                41     -0.141162  2 O  px         
+     6     -0.114250  1 O  py                36      0.114250  2 O  py         
+
+ Vector   28  Occ=0.000000D+00  E= 2.320531D+00
+              MO Center=  1.0D-10,  2.5D-11, -3.8D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.126139  1 O  d  1              52      1.126139  2 O  d  1       
+    11      0.628875  1 O  px                41     -0.628875  2 O  px         
+    20     -0.252782  1 O  d -1              50     -0.252782  2 O  d -1       
+    12      0.141162  1 O  py                42     -0.141162  2 O  py         
+     5      0.114250  1 O  px                35     -0.114250  2 O  px         
+
+ Vector   29  Occ=0.000000D+00  E= 3.545549D+00
+              MO Center=  1.2D-10, -1.6D-10,  3.2D-07, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.798997  1 O  py                39      0.798996  2 O  py         
+     6     -0.692755  1 O  py                36     -0.692755  2 O  py         
+     8     -0.580202  1 O  px                38     -0.580202  2 O  px         
+     5      0.503054  1 O  px                35      0.503053  2 O  px         
+    12     -0.292876  1 O  py                42     -0.292876  2 O  py         
+
+ Vector   30  Occ=0.000000D+00  E= 3.545549D+00
+              MO Center=  2.4D-11,  5.7D-12,  3.2D-07, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.798997  1 O  px                38      0.798996  2 O  px         
+     5     -0.692755  1 O  px                35     -0.692755  2 O  px         
+     9      0.580202  1 O  py                39      0.580202  2 O  py         
+     6     -0.503054  1 O  py                36     -0.503053  2 O  py         
+    11     -0.292876  1 O  px                41     -0.292876  2 O  px         
+
+ Vector   31  Occ=0.000000D+00  E= 3.709169D+00
+              MO Center= -2.6D-11,  2.8D-11,  4.9D-08, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -0.902438  1 O  pz                40      0.902437  2 O  pz         
+     7      0.837726  1 O  pz                37     -0.837726  2 O  pz         
+    13      0.464327  1 O  pz                43     -0.464328  2 O  pz         
+    27      0.186567  1 O  f  0              57     -0.186567  2 O  f  0       
+     4      0.078295  1 O  s                 34      0.078294  2 O  s          
+
+ Vector   32  Occ=0.000000D+00  E= 3.833745D+00
+              MO Center=  3.2D-11,  6.1D-11, -3.2D-07, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.819450  1 O  py                39     -0.819450  2 O  py         
+     8      0.730489  1 O  px                38     -0.730490  2 O  px         
+     6     -0.631332  1 O  py                36      0.631332  2 O  py         
+     5     -0.562794  1 O  px                35      0.562794  2 O  px         
+    12     -0.368025  1 O  py                42      0.368025  2 O  py         
+
+ Vector   33  Occ=0.000000D+00  E= 3.833745D+00
+              MO Center= -6.0D-10,  5.4D-10, -3.2D-07, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.819450  1 O  px                38     -0.819450  2 O  px         
+     9     -0.730489  1 O  py                39      0.730490  2 O  py         
+     5     -0.631332  1 O  px                35      0.631332  2 O  px         
+     6      0.562794  1 O  py                36     -0.562794  2 O  py         
+    11     -0.368025  1 O  px                41      0.368025  2 O  px         
+
+ Vector   34  Occ=0.000000D+00  E= 4.716582D+00
+              MO Center= -3.8D-11,  4.7D-11,  6.2D-08, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.660428  1 O  f  2              59     -0.660428  2 O  f  2       
+    23      0.090748  1 O  d  2              53      0.090748  2 O  d  2       
+
+ Vector   35  Occ=0.000000D+00  E= 4.716582D+00
+              MO Center= -9.9D-11,  9.8D-11,  6.2D-08, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.660428  1 O  f -2              55     -0.660428  2 O  f -2       
+    19      0.090748  1 O  d -2              49      0.090748  2 O  d -2       
+
+ Vector   36  Occ=0.000000D+00  E= 4.790852D+00
+              MO Center=  1.1D-10, -1.0D-10,  1.2D-08, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      0.450702  1 O  f -1              56      0.450702  2 O  f -1       
+    28      0.400237  1 O  f  1              58      0.400237  2 O  f  1       
+    15     -0.175333  1 O  d -1              45      0.175333  2 O  d -1       
+    17     -0.155701  1 O  d  1              47      0.155701  2 O  d  1       
+     9     -0.137464  1 O  py                39     -0.137464  2 O  py         
+
+ Vector   37  Occ=0.000000D+00  E= 4.790852D+00
+              MO Center=  7.0D-11, -8.5D-11,  1.1D-08, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.450702  1 O  f  1              58      0.450702  2 O  f  1       
+    26     -0.400237  1 O  f -1              56     -0.400237  2 O  f -1       
+    17     -0.175333  1 O  d  1              47      0.175333  2 O  d  1       
+    15      0.155701  1 O  d -1              45     -0.155701  2 O  d -1       
+     8      0.137464  1 O  px                38      0.137464  2 O  px         
+
+ Vector   38  Occ=0.000000D+00  E= 4.859100D+00
+              MO Center=  1.4D-11, -1.5D-11, -5.4D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.337928  1 O  s                 34     -3.337928  2 O  s          
+    10     -2.104374  1 O  pz                40     -2.104374  2 O  pz         
+    13     -1.181503  1 O  pz                43     -1.181503  2 O  pz         
+    21      0.993637  1 O  d  0              51     -0.993637  2 O  d  0       
+     7      0.832746  1 O  pz                37      0.832746  2 O  pz         
+
+ Vector   39  Occ=0.000000D+00  E= 5.027931D+00
+              MO Center=  2.2D-10, -2.3D-10,  2.5D-08, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.497240  1 O  f  0              57     -0.497240  2 O  f  0       
+    16     -0.427451  1 O  d  0              46     -0.427451  2 O  d  0       
+    21      0.237005  1 O  d  0              51      0.237005  2 O  d  0       
+     7     -0.218717  1 O  pz                37      0.218717  2 O  pz         
+     2      0.193637  1 O  s                 32      0.193637  2 O  s          
+
+ Vector   40  Occ=0.000000D+00  E= 5.049997D+00
+              MO Center=  8.5D-11, -8.9D-11,  3.5D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.536106  1 O  f -3              54      0.536106  2 O  f -3       
+    30      0.447586  1 O  f  3              60      0.447585  2 O  f  3       
+
+ Vector   41  Occ=0.000000D+00  E= 5.049997D+00
+              MO Center=  6.3D-11, -6.9D-11,  3.5D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.536106  1 O  f  3              60      0.536106  2 O  f  3       
+    24     -0.447586  1 O  f -3              54     -0.447585  2 O  f -3       
+
+ Vector   42  Occ=0.000000D+00  E= 5.297565D+00
+              MO Center= -1.0D-10,  1.1D-10, -3.5D-07, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.549718  1 O  f -3              54     -0.549718  2 O  f -3       
+    30      0.459020  1 O  f  3              60     -0.459020  2 O  f  3       
+
+ Vector   43  Occ=0.000000D+00  E= 5.297565D+00
+              MO Center= -7.3D-11,  8.0D-11, -3.5D-07, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.549718  1 O  f  3              60     -0.549718  2 O  f  3       
+    24     -0.459020  1 O  f -3              54      0.459020  2 O  f -3       
+
+ Vector   44  Occ=0.000000D+00  E= 5.836860D+00
+              MO Center=  8.6D-11, -9.8D-11, -1.8D-08, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.712526  1 O  f  2              59      0.712526  2 O  f  2       
+    18     -0.300663  1 O  d  2              48      0.300663  2 O  d  2       
+    23      0.051912  1 O  d  2              53     -0.051912  2 O  d  2       
+
+ Vector   45  Occ=0.000000D+00  E= 5.836860D+00
+              MO Center=  1.1D-10, -1.1D-10, -1.8D-08, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.712526  1 O  f -2              55      0.712526  2 O  f -2       
+    14     -0.300663  1 O  d -2              44      0.300663  2 O  d -2       
+    19      0.051912  1 O  d -2              49     -0.051912  2 O  d -2       
+
+ Vector   46  Occ=0.000000D+00  E= 5.907392D+00
+              MO Center=  4.1D-10, -4.4D-10,  6.0D-08, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.896874  1 O  s                 34     -3.896874  2 O  s          
+    10     -1.922894  1 O  pz                40     -1.922894  2 O  pz         
+    13     -1.601194  1 O  pz                43     -1.601194  2 O  pz         
+    21      1.419346  1 O  d  0              51     -1.419346  2 O  d  0       
+    27     -0.776513  1 O  f  0              57     -0.776513  2 O  f  0       
+
+ Vector   47  Occ=0.000000D+00  E= 6.163449D+00
+              MO Center= -9.6D-11,  1.1D-10,  4.6D-07, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.817606  1 O  d  2              48      0.817605  2 O  d  2       
+    23     -0.376440  1 O  d  2              53     -0.376440  2 O  d  2       
+
+ Vector   48  Occ=0.000000D+00  E= 6.163449D+00
+              MO Center= -1.1D-10,  1.1D-10,  4.6D-07, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.817606  1 O  d -2              44      0.817605  2 O  d -2       
+    19     -0.376440  1 O  d -2              49     -0.376440  2 O  d -2       
+
+ Vector   49  Occ=0.000000D+00  E= 6.384219D+00
+              MO Center= -7.8D-10,  9.6D-10, -5.1D-07, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.778327  1 O  d  2              48     -0.778327  2 O  d  2       
+    23     -0.511218  1 O  d  2              53      0.511219  2 O  d  2       
+    29      0.323619  1 O  f  2              59      0.323619  2 O  f  2       
+
+ Vector   50  Occ=0.000000D+00  E= 6.384219D+00
+              MO Center= -2.1D-09,  2.1D-09, -5.1D-07, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.778327  1 O  d -2              44     -0.778327  2 O  d -2       
+    19     -0.511218  1 O  d -2              49      0.511219  2 O  d -2       
+    25      0.323619  1 O  f -2              55      0.323619  2 O  f -2       
+
+ Vector   51  Occ=0.000000D+00  E= 6.426341D+00
+              MO Center=  8.8D-10, -8.1D-10,  8.8D-07, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.609203  1 O  d -1              45      0.609202  2 O  d -1       
+    17     -0.571546  1 O  d  1              47     -0.571545  2 O  d  1       
+    20     -0.464158  1 O  d -1              50     -0.464158  2 O  d -1       
+    22      0.435467  1 O  d  1              52      0.435466  2 O  d  1       
+    12      0.180567  1 O  py                42     -0.180567  2 O  py         
+
+ Vector   52  Occ=0.000000D+00  E= 6.426341D+00
+              MO Center=  1.8D-09, -2.0D-09,  8.6D-07, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.609203  1 O  d  1              47      0.609202  2 O  d  1       
+    15      0.571546  1 O  d -1              45      0.571545  2 O  d -1       
+    22     -0.464158  1 O  d  1              52     -0.464158  2 O  d  1       
+    20     -0.435467  1 O  d -1              50     -0.435466  2 O  d -1       
+    11     -0.180567  1 O  px                41      0.180567  2 O  px         
+
+ Vector   53  Occ=0.000000D+00  E= 6.531179D+00
+              MO Center=  1.5D-11, -3.6D-11, -8.6D-07, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.575198  1 O  d -1              45     -0.575199  2 O  d -1       
+    17     -0.567681  1 O  d  1              47      0.567682  2 O  d  1       
+    20     -0.270478  1 O  d -1              50      0.270478  2 O  d -1       
+    22      0.266943  1 O  d  1              52     -0.266943  2 O  d  1       
+    26      0.151436  1 O  f -1              56      0.151435  2 O  f -1       
+
+ Vector   54  Occ=0.000000D+00  E= 6.531179D+00
+              MO Center=  3.6D-10, -3.6D-10, -8.3D-07, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.575198  1 O  d  1              47     -0.575199  2 O  d  1       
+    15      0.567681  1 O  d -1              45     -0.567682  2 O  d -1       
+    22     -0.270478  1 O  d  1              52      0.270478  2 O  d  1       
+    20     -0.266943  1 O  d -1              50      0.266943  2 O  d -1       
+    28      0.151436  1 O  f  1              58      0.151435  2 O  f  1       
+
+ Vector   55  Occ=0.000000D+00  E= 6.802939D+00
+              MO Center=  1.8D-10, -1.9D-10,  9.2D-08, r^2= 6.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.796316  1 O  s                 32     -0.796315  2 O  s          
+    16     -0.715969  1 O  d  0              46      0.715969  2 O  d  0       
+     3     -0.657129  1 O  s                 33      0.657129  2 O  s          
+     1      0.647794  1 O  s                 31     -0.647793  2 O  s          
+     4     -0.504984  1 O  s                 34      0.504984  2 O  s          
+
+ Vector   56  Occ=0.000000D+00  E= 7.127110D+00
+              MO Center=  1.6D-10, -1.7D-10, -1.1D-07, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.777010  1 O  s                 32      1.777010  2 O  s          
+     3     -1.586939  1 O  s                 33     -1.586939  2 O  s          
+     1      1.455279  1 O  s                 31      1.455279  2 O  s          
+     4     -0.649643  1 O  s                 34     -0.649644  2 O  s          
+    16     -0.269397  1 O  d  0              46     -0.269398  2 O  d  0       
+
+ Vector   57  Occ=0.000000D+00  E= 7.339721D+00
+              MO Center= -3.6D-10,  4.3D-10, -5.8D-08, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26     -0.768080  1 O  f -1              56      0.768080  2 O  f -1       
+    20      0.723980  1 O  d -1              50      0.723980  2 O  d -1       
+    28     -0.647360  1 O  f  1              58      0.647360  2 O  f  1       
+    22      0.610191  1 O  d  1              52      0.610191  2 O  d  1       
+     9     -0.503445  1 O  py                39      0.503445  2 O  py         
+
+ Vector   58  Occ=0.000000D+00  E= 7.339721D+00
+              MO Center= -2.3D-11, -2.1D-11, -5.7D-08, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28     -0.768080  1 O  f  1              58      0.768080  2 O  f  1       
+    22      0.723980  1 O  d  1              52      0.723980  2 O  d  1       
+    26      0.647360  1 O  f -1              56     -0.647360  2 O  f -1       
+    20     -0.610191  1 O  d -1              50     -0.610191  2 O  d -1       
+     8      0.503445  1 O  px                38     -0.503445  2 O  px         
+
+ Vector   59  Occ=0.000000D+00  E= 7.706085D+00
+              MO Center= -5.9D-10,  6.3D-10, -8.2D-08, r^2= 9.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.391485  1 O  s                 32      1.391485  2 O  s          
+     1      0.912966  1 O  s                 31      0.912966  2 O  s          
+    21     -0.802951  1 O  d  0              51     -0.802952  2 O  d  0       
+    16      0.780212  1 O  d  0              46      0.780212  2 O  d  0       
+     4     -0.583630  1 O  s                 34     -0.583630  2 O  s          
+
+ Vector   60  Occ=0.000000D+00  E= 1.242967D+01
+              MO Center=  4.2D-13, -5.5D-13, -1.2D-08, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      3.445526  1 O  s                 32     -3.445526  2 O  s          
+    10     -2.951675  1 O  pz                40     -2.951675  2 O  pz         
+     1      2.296687  1 O  s                 31     -2.296687  2 O  s          
+     3     -2.011993  1 O  s                 33      2.011993  2 O  s          
+    21      1.565239  1 O  d  0              51     -1.565239  2 O  d  0       
+
+
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-1.880478D+01
+              MO Center=  9.0D-14, -9.6D-14,  8.9D-04, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.676535  1 O  s                 31      0.675540  2 O  s          
+     3      0.049205  1 O  s                 33      0.049128  2 O  s          
+
+ Vector    2  Occ=1.000000D+00  E=-1.880455D+01
+              MO Center=  1.0D-13, -1.1D-13, -8.9D-04, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.671171  1 O  s                 31     -0.672173  2 O  s          
+     3      0.051982  1 O  s                 33     -0.052055  2 O  s          
+
+ Vector    3  Occ=1.000000D+00  E=-1.408372D+00
+              MO Center=  1.8D-10, -1.9D-10,  8.8D-08, r^2= 4.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.338346  1 O  s                 32      0.338346  2 O  s          
+     4      0.168286  1 O  s                 34      0.168286  2 O  s          
+    10     -0.122324  1 O  pz                40      0.122324  2 O  pz         
+     7     -0.105709  1 O  pz                37      0.105709  2 O  pz         
+     3      0.090008  1 O  s                 33      0.090008  2 O  s          
+
+ Vector    4  Occ=1.000000D+00  E=-8.775415D-01
+              MO Center=  1.8D-10, -1.9D-10,  3.3D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.388817  1 O  s                 32     -0.388817  2 O  s          
+     4      0.320687  1 O  s                 34     -0.320687  2 O  s          
+     3      0.108498  1 O  s                 33     -0.108498  2 O  s          
+     7      0.087793  1 O  pz                37      0.087793  2 O  pz         
+    10      0.086690  1 O  pz                40      0.086690  2 O  pz         
+
+ Vector    5  Occ=1.000000D+00  E=-6.439350D-01
+              MO Center= -4.0D-10,  4.2D-10, -3.8D-07, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.298608  1 O  pz                40     -0.298608  2 O  pz         
+     7      0.261359  1 O  pz                37     -0.261359  2 O  pz         
+     4      0.256235  1 O  s                 34      0.256235  2 O  s          
+    13      0.175947  1 O  pz                43     -0.175947  2 O  pz         
+     2      0.116528  1 O  s                 32      0.116529  2 O  s          
+
+ Vector    6  Occ=1.000000D+00  E=-6.025623D-01
+              MO Center=  1.5D-11, -1.4D-10,  8.8D-08, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.253977  1 O  py                39      0.253977  2 O  py         
+     6      0.216539  1 O  py                36      0.216539  2 O  py         
+    12      0.187621  1 O  py                42      0.187621  2 O  py         
+     8      0.148919  1 O  px                38      0.148919  2 O  px         
+     5      0.126967  1 O  px                35      0.126967  2 O  px         
+
+ Vector    7  Occ=1.000000D+00  E=-6.025623D-01
+              MO Center=  4.3D-10, -3.3D-10,  9.0D-08, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.253977  1 O  px                38      0.253977  2 O  px         
+     5      0.216539  1 O  px                35      0.216539  2 O  px         
+    11      0.187621  1 O  px                41      0.187621  2 O  px         
+     9     -0.148919  1 O  py                39     -0.148919  2 O  py         
+     6     -0.126967  1 O  py                36     -0.126967  2 O  py         
+
+ Vector    8  Occ=0.000000D+00  E= 1.921521D-02
+              MO Center=  4.7D-11,  1.4D-10, -8.2D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.448856  1 O  py                42     -0.448856  2 O  py         
+     9      0.321205  1 O  py                39     -0.321205  2 O  py         
+     6      0.285703  1 O  py                36     -0.285703  2 O  py         
+
+ Vector    9  Occ=0.000000D+00  E= 1.921521D-02
+              MO Center= -1.4D-10, -3.8D-11, -8.3D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.448856  1 O  px                41     -0.448856  2 O  px         
+     8      0.321205  1 O  px                38     -0.321205  2 O  px         
+     5      0.285703  1 O  px                35     -0.285703  2 O  px         
+
+ Vector   10  Occ=0.000000D+00  E= 3.568598D-01
+              MO Center= -3.3D-11,  3.5D-11,  3.6D-08, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.062690  1 O  s                 34     -2.062690  2 O  s          
+    13     -1.626607  1 O  pz                43     -1.626607  2 O  pz         
+    10     -0.321405  1 O  pz                40     -0.321405  2 O  pz         
+     2      0.237891  1 O  s                 32     -0.237891  2 O  s          
+     7     -0.194971  1 O  pz                37     -0.194971  2 O  pz         
+
+ Vector   11  Occ=0.000000D+00  E= 6.516667D-01
+              MO Center= -4.4D-11,  1.3D-10,  4.8D-07, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.694101  1 O  py                42      0.694100  2 O  py         
+     9     -0.522866  1 O  py                39     -0.522865  2 O  py         
+     6     -0.184175  1 O  py                36     -0.184175  2 O  py         
+    11     -0.075234  1 O  px                41     -0.075234  2 O  px         
+    20      0.062868  1 O  d -1              50     -0.062868  2 O  d -1       
+
+ Vector   12  Occ=0.000000D+00  E= 6.516667D-01
+              MO Center= -9.3D-11,  2.0D-11,  4.8D-07, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.694101  1 O  px                41      0.694100  2 O  px         
+     8     -0.522866  1 O  px                38     -0.522865  2 O  px         
+     5     -0.184175  1 O  px                35     -0.184175  2 O  px         
+    12      0.075234  1 O  py                42      0.075234  2 O  py         
+    22     -0.062868  1 O  d  1              52      0.062868  2 O  d  1       
+
+ Vector   13  Occ=0.000000D+00  E= 6.565121D-01
+              MO Center= -9.7D-11,  1.0D-10,  3.5D-06, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      1.946448  1 O  s                 34     -1.946449  2 O  s          
+    13     -1.672863  1 O  pz                43     -1.672859  2 O  pz         
+    10      0.342670  1 O  pz                40      0.342668  2 O  pz         
+     7      0.335621  1 O  pz                37      0.335620  2 O  pz         
+    21      0.303468  1 O  d  0              51     -0.303468  2 O  d  0       
+
+ Vector   14  Occ=0.000000D+00  E= 6.765725D-01
+              MO Center= -4.8D-11,  5.1D-11, -3.4D-06, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.018912  1 O  pz                43     -1.018917  2 O  pz         
+    10     -0.474654  1 O  pz                40      0.474656  2 O  pz         
+     4      0.303334  1 O  s                 34      0.303327  2 O  s          
+     7     -0.127128  1 O  pz                37      0.127129  2 O  pz         
+    16      0.026329  1 O  d  0              46      0.026329  2 O  d  0       
+
+ Vector   15  Occ=0.000000D+00  E= 7.764621D-01
+              MO Center= -2.7D-11, -2.7D-10, -4.7D-07, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.206857  1 O  py                42     -1.206857  2 O  py         
+     9     -0.505066  1 O  py                39      0.505066  2 O  py         
+    11      0.391010  1 O  px                41     -0.391010  2 O  px         
+     6     -0.193513  1 O  py                36      0.193513  2 O  py         
+     8     -0.163637  1 O  px                38      0.163637  2 O  px         
+
+ Vector   16  Occ=0.000000D+00  E= 7.764621D-01
+              MO Center=  4.9D-10, -2.2D-10, -4.7D-07, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.206857  1 O  px                41     -1.206857  2 O  px         
+     8     -0.505066  1 O  px                38      0.505066  2 O  px         
+    12     -0.391010  1 O  py                42      0.391010  2 O  py         
+     5     -0.193513  1 O  px                35      0.193513  2 O  px         
+     9      0.163637  1 O  py                39     -0.163637  2 O  py         
+
+ Vector   17  Occ=0.000000D+00  E= 8.225029D-01
+              MO Center=  2.3D-11, -2.4D-11, -6.4D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     -0.951354  1 O  s                 34     -0.951353  2 O  s          
+     2      0.942404  1 O  s                 32      0.942404  2 O  s          
+     1      0.327843  1 O  s                 31      0.327843  2 O  s          
+     3      0.170896  1 O  s                 33      0.170896  2 O  s          
+    21      0.136516  1 O  d  0              51      0.136516  2 O  d  0       
+
+ Vector   18  Occ=0.000000D+00  E= 1.373568D+00
+              MO Center= -2.0D-10,  2.1D-10, -6.0D-08, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.462035  1 O  s                 34     -5.462035  2 O  s          
+    13     -2.401749  1 O  pz                43     -2.401749  2 O  pz         
+     2     -1.117635  1 O  s                 32      1.117635  2 O  s          
+    10     -0.540333  1 O  pz                40     -0.540333  2 O  pz         
+     1     -0.401067  1 O  s                 31      0.401067  2 O  s          
+
+ Vector   19  Occ=0.000000D+00  E= 1.386883D+00
+              MO Center= -1.6D-10,  1.6D-10,  1.2D-07, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.649721  1 O  d -2              49      0.649721  2 O  d -2       
+
+ Vector   20  Occ=0.000000D+00  E= 1.386884D+00
+              MO Center= -3.4D-11,  4.7D-11,  1.2D-07, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.649721  1 O  d  2              53      0.649721  2 O  d  2       
+
+ Vector   21  Occ=0.000000D+00  E= 1.477108D+00
+              MO Center=  5.1D-11, -8.8D-11,  4.5D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.590786  1 O  d -1              50     -0.590786  2 O  d -1       
+     9      0.150023  1 O  py                39      0.150023  2 O  py         
+     6      0.103126  1 O  py                36      0.103126  2 O  py         
+    22     -0.061080  1 O  d  1              52      0.061080  2 O  d  1       
+
+ Vector   22  Occ=0.000000D+00  E= 1.477108D+00
+              MO Center=  1.0D-10, -7.4D-11,  4.5D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.590786  1 O  d  1              52     -0.590786  2 O  d  1       
+     8     -0.150023  1 O  px                38     -0.150023  2 O  px         
+     5     -0.103126  1 O  px                35     -0.103126  2 O  px         
+    20      0.061080  1 O  d -1              50     -0.061080  2 O  d -1       
+
+ Vector   23  Occ=0.000000D+00  E= 1.821290D+00
+              MO Center=  6.1D-11, -6.1D-11, -1.2D-07, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.786345  1 O  d -2              49     -0.786345  2 O  d -2       
+
+ Vector   24  Occ=0.000000D+00  E= 1.821290D+00
+              MO Center=  5.4D-11, -6.1D-11, -1.2D-07, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.786345  1 O  d  2              53     -0.786345  2 O  d  2       
+
+ Vector   25  Occ=0.000000D+00  E= 2.281340D+00
+              MO Center= -1.3D-11,  1.4D-11,  3.7D-06, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.846687  1 O  d  0              51      0.846681  2 O  d  0       
+     2     -0.662157  1 O  s                 32     -0.662158  2 O  s          
+    13     -0.639196  1 O  pz                43      0.639186  2 O  pz         
+    10      0.499300  1 O  pz                40     -0.499304  2 O  pz         
+     4      0.327690  1 O  s                 34      0.327672  2 O  s          
+
+ Vector   26  Occ=0.000000D+00  E= 2.299875D+00
+              MO Center=  3.6D-11, -3.9D-11, -3.7D-06, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.210175  1 O  s                 34     -4.210176  2 O  s          
+    13     -2.113972  1 O  pz                43     -2.113975  2 O  pz         
+    21      1.509620  1 O  d  0              51     -1.509623  2 O  d  0       
+    10     -0.977460  1 O  pz                40     -0.977458  2 O  pz         
+     7     -0.256413  1 O  pz                37     -0.256414  2 O  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 2.354052D+00
+              MO Center=  3.7D-11, -2.2D-10, -3.6D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.141565  1 O  d -1              50      1.141565  2 O  d -1       
+    12     -0.626774  1 O  py                42      0.626774  2 O  py         
+    22      0.193866  1 O  d  1              52      0.193866  2 O  d  1       
+     6     -0.115463  1 O  py                36      0.115463  2 O  py         
+    11      0.106442  1 O  px                41     -0.106442  2 O  px         
+
+ Vector   28  Occ=0.000000D+00  E= 2.354052D+00
+              MO Center=  1.5D-10,  2.6D-11, -3.6D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.141565  1 O  d  1              52      1.141565  2 O  d  1       
+    11      0.626774  1 O  px                41     -0.626774  2 O  px         
+    20     -0.193866  1 O  d -1              50     -0.193866  2 O  d -1       
+     5      0.115463  1 O  px                35     -0.115463  2 O  px         
+    12      0.106442  1 O  py                42     -0.106442  2 O  py         
+
+ Vector   29  Occ=0.000000D+00  E= 3.603381D+00
+              MO Center=  4.8D-11, -1.0D-10,  3.0D-07, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.875968  1 O  py                39      0.875967  2 O  py         
+     6     -0.767296  1 O  py                36     -0.767296  2 O  py         
+     8     -0.440540  1 O  px                38     -0.440540  2 O  px         
+     5      0.385887  1 O  px                35      0.385887  2 O  px         
+    12     -0.319021  1 O  py                42     -0.319021  2 O  py         
+
+ Vector   30  Occ=0.000000D+00  E= 3.603381D+00
+              MO Center=  3.0D-11,  2.0D-11,  3.0D-07, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.875968  1 O  px                38      0.875967  2 O  px         
+     5     -0.767296  1 O  px                35     -0.767296  2 O  px         
+     9      0.440540  1 O  py                39      0.440540  2 O  py         
+     6     -0.385887  1 O  py                36     -0.385887  2 O  py         
+    11     -0.319021  1 O  px                41     -0.319021  2 O  px         
+
+ Vector   31  Occ=0.000000D+00  E= 3.739857D+00
+              MO Center= -3.0D-11,  3.1D-11,  4.7D-08, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -0.899112  1 O  pz                40      0.899111  2 O  pz         
+     7      0.838170  1 O  pz                37     -0.838170  2 O  pz         
+    13      0.459942  1 O  pz                43     -0.459942  2 O  pz         
+    27      0.186762  1 O  f  0              57     -0.186762  2 O  f  0       
+     4      0.077115  1 O  s                 34      0.077114  2 O  s          
+
+ Vector   32  Occ=0.000000D+00  E= 3.892803D+00
+              MO Center= -2.1D-12,  6.4D-11, -3.1D-07, r^2= 8.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.827186  1 O  py                39     -0.827186  2 O  py         
+     8      0.714886  1 O  px                38     -0.714886  2 O  px         
+     6     -0.642036  1 O  py                36      0.642036  2 O  py         
+     5     -0.554872  1 O  px                35      0.554873  2 O  px         
+    12     -0.369369  1 O  py                42      0.369369  2 O  py         
+
+ Vector   33  Occ=0.000000D+00  E= 3.892803D+00
+              MO Center= -4.1D-10,  3.8D-10, -3.1D-07, r^2= 8.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.827186  1 O  px                38     -0.827186  2 O  px         
+     9     -0.714886  1 O  py                39      0.714886  2 O  py         
+     5     -0.642036  1 O  px                35      0.642036  2 O  px         
+     6      0.554872  1 O  py                36     -0.554873  2 O  py         
+    11     -0.369369  1 O  px                41      0.369369  2 O  px         
+
+ Vector   34  Occ=0.000000D+00  E= 4.757164D+00
+              MO Center= -7.7D-12,  7.1D-12,  5.7D-08, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.660420  1 O  f -2              55     -0.660420  2 O  f -2       
+    19      0.094127  1 O  d -2              49      0.094127  2 O  d -2       
+
+ Vector   35  Occ=0.000000D+00  E= 4.757164D+00
+              MO Center=  1.0D-11, -9.6D-12,  5.7D-08, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.660420  1 O  f  2              59     -0.660420  2 O  f  2       
+    23      0.094127  1 O  d  2              53      0.094127  2 O  d  2       
+
+ Vector   36  Occ=0.000000D+00  E= 4.824850D+00
+              MO Center= -2.2D-11,  3.6D-11,  1.0D-08, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      0.463074  1 O  f -1              56      0.463074  2 O  f -1       
+    28      0.386097  1 O  f  1              58      0.386097  2 O  f  1       
+    15     -0.179004  1 O  d -1              45      0.179004  2 O  d -1       
+    17     -0.149248  1 O  d  1              47      0.149248  2 O  d  1       
+     9     -0.146067  1 O  py                39     -0.146067  2 O  py         
+
+ Vector   37  Occ=0.000000D+00  E= 4.824850D+00
+              MO Center=  6.9D-12, -2.0D-11,  9.7D-09, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.463074  1 O  f  1              58      0.463074  2 O  f  1       
+    26     -0.386097  1 O  f -1              56     -0.386097  2 O  f -1       
+    17     -0.179004  1 O  d  1              47      0.179004  2 O  d  1       
+    15      0.149248  1 O  d -1              45     -0.149248  2 O  d -1       
+     8      0.146067  1 O  px                38      0.146067  2 O  px         
+
+ Vector   38  Occ=0.000000D+00  E= 4.896257D+00
+              MO Center= -8.3D-12,  8.7D-12, -5.4D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.327142  1 O  s                 34     -3.327142  2 O  s          
+    10     -2.107150  1 O  pz                40     -2.107151  2 O  pz         
+    13     -1.177350  1 O  pz                43     -1.177350  2 O  pz         
+    21      0.994325  1 O  d  0              51     -0.994325  2 O  d  0       
+     7      0.833575  1 O  pz                37      0.833575  2 O  pz         
+
+ Vector   39  Occ=0.000000D+00  E= 5.061954D+00
+              MO Center=  1.2D-10, -1.2D-10,  2.7D-08, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.497904  1 O  f  0              57     -0.497904  2 O  f  0       
+    16     -0.425666  1 O  d  0              46     -0.425666  2 O  d  0       
+    21      0.231356  1 O  d  0              51      0.231356  2 O  d  0       
+     7     -0.220691  1 O  pz                37      0.220691  2 O  pz         
+     2      0.207999  1 O  s                 32      0.207999  2 O  s          
+
+ Vector   40  Occ=0.000000D+00  E= 5.109795D+00
+              MO Center=  6.0D-13, -6.5D-13,  3.2D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.541861  1 O  f  3              60      0.541861  2 O  f  3       
+    24     -0.440601  1 O  f -3              54     -0.440601  2 O  f -3       
+
+ Vector   41  Occ=0.000000D+00  E= 5.109795D+00
+              MO Center=  1.2D-13, -1.4D-13,  3.2D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.541861  1 O  f -3              54      0.541861  2 O  f -3       
+    30      0.440601  1 O  f  3              60      0.440601  2 O  f  3       
+
+ Vector   42  Occ=0.000000D+00  E= 5.360770D+00
+              MO Center= -8.6D-11,  9.3D-11, -3.2D-07, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.555663  1 O  f  3              60     -0.555663  2 O  f  3       
+    24     -0.451805  1 O  f -3              54      0.451805  2 O  f -3       
+
+ Vector   43  Occ=0.000000D+00  E= 5.360770D+00
+              MO Center= -1.2D-10,  1.2D-10, -3.2D-07, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.555663  1 O  f -3              54     -0.555663  2 O  f -3       
+    30      0.451805  1 O  f  3              60     -0.451805  2 O  f  3       
+
+ Vector   44  Occ=0.000000D+00  E= 5.888484D+00
+              MO Center=  6.1D-11, -7.0D-11, -2.7D-08, r^2= 7.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.720363  1 O  f  2              59      0.720363  2 O  f  2       
+    18     -0.281150  1 O  d  2              48      0.281150  2 O  d  2       
+    23      0.038014  1 O  d  2              53     -0.038014  2 O  d  2       
+
+ Vector   45  Occ=0.000000D+00  E= 5.888484D+00
+              MO Center=  7.9D-11, -7.8D-11, -2.7D-08, r^2= 7.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.720363  1 O  f -2              55      0.720364  2 O  f -2       
+    14     -0.281150  1 O  d -2              44      0.281150  2 O  d -2       
+    19      0.038014  1 O  d -2              49     -0.038014  2 O  d -2       
+
+ Vector   46  Occ=0.000000D+00  E= 5.947786D+00
+              MO Center=  1.8D-10, -1.9D-10,  5.7D-08, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.879384  1 O  s                 34     -3.879384  2 O  s          
+    10     -1.923947  1 O  pz                40     -1.923947  2 O  pz         
+    13     -1.592888  1 O  pz                43     -1.592888  2 O  pz         
+    21      1.415754  1 O  d  0              51     -1.415754  2 O  d  0       
+    27     -0.780645  1 O  f  0              57     -0.780645  2 O  f  0       
+
+ Vector   47  Occ=0.000000D+00  E= 6.250987D+00
+              MO Center= -5.8D-11,  6.6D-11,  4.6D-07, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.817562  1 O  d  2              48      0.817562  2 O  d  2       
+    23     -0.372842  1 O  d  2              53     -0.372841  2 O  d  2       
+
+ Vector   48  Occ=0.000000D+00  E= 6.250987D+00
+              MO Center= -7.5D-11,  7.5D-11,  4.6D-07, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.817562  1 O  d -2              44      0.817562  2 O  d -2       
+    19     -0.372842  1 O  d -2              49     -0.372841  2 O  d -2       
+
+ Vector   49  Occ=0.000000D+00  E= 6.466744D+00
+              MO Center= -1.4D-09,  1.8D-09, -5.0D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.785574  1 O  d  2              48     -0.785575  2 O  d  2       
+    23     -0.507697  1 O  d  2              53      0.507698  2 O  d  2       
+    29      0.305801  1 O  f  2              59      0.305801  2 O  f  2       
+
+ Vector   50  Occ=0.000000D+00  E= 6.466744D+00
+              MO Center= -3.7D-09,  3.7D-09, -5.0D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.785574  1 O  d -2              44     -0.785575  2 O  d -2       
+    19     -0.507697  1 O  d -2              49      0.507698  2 O  d -2       
+    25      0.305800  1 O  f -2              55      0.305800  2 O  f -2       
+
+ Vector   51  Occ=0.000000D+00  E= 6.482644D+00
+              MO Center=  1.8D-09, -1.5D-09,  8.6D-07, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.630501  1 O  d -1              45      0.630500  2 O  d -1       
+    17     -0.547488  1 O  d  1              47     -0.547487  2 O  d  1       
+    20     -0.476368  1 O  d -1              50     -0.476367  2 O  d -1       
+    22      0.413648  1 O  d  1              52      0.413648  2 O  d  1       
+    12      0.185110  1 O  py                42     -0.185110  2 O  py         
+
+ Vector   52  Occ=0.000000D+00  E= 6.482644D+00
+              MO Center=  3.3D-09, -3.9D-09,  8.4D-07, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.630501  1 O  d  1              47      0.630500  2 O  d  1       
+    15      0.547488  1 O  d -1              45      0.547487  2 O  d -1       
+    22     -0.476368  1 O  d  1              52     -0.476367  2 O  d  1       
+    20     -0.413648  1 O  d -1              50     -0.413648  2 O  d -1       
+    11     -0.185110  1 O  px                41      0.185110  2 O  px         
+
+ Vector   53  Occ=0.000000D+00  E= 6.586488D+00
+              MO Center=  1.1D-11, -3.2D-11, -8.3D-07, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.588727  1 O  d -1              45     -0.588728  2 O  d -1       
+    17     -0.554303  1 O  d  1              47      0.554304  2 O  d  1       
+    20     -0.275472  1 O  d -1              50      0.275473  2 O  d -1       
+    22      0.259365  1 O  d  1              52     -0.259365  2 O  d  1       
+    26      0.154171  1 O  f -1              56      0.154171  2 O  f -1       
+
+ Vector   54  Occ=0.000000D+00  E= 6.586488D+00
+              MO Center=  2.4D-10, -2.4D-10, -8.2D-07, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.588727  1 O  d  1              47     -0.588728  2 O  d  1       
+    15      0.554303  1 O  d -1              45     -0.554304  2 O  d -1       
+    22     -0.275472  1 O  d  1              52      0.275473  2 O  d  1       
+    20     -0.259365  1 O  d -1              50      0.259365  2 O  d -1       
+    28      0.154171  1 O  f  1              58      0.154171  2 O  f  1       
+
+ Vector   55  Occ=0.000000D+00  E= 6.841348D+00
+              MO Center=  8.2D-11, -8.7D-11,  9.1D-08, r^2= 6.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.798280  1 O  s                 32     -0.798279  2 O  s          
+    16     -0.719284  1 O  d  0              46      0.719284  2 O  d  0       
+     3     -0.653705  1 O  s                 33      0.653704  2 O  s          
+     1      0.646218  1 O  s                 31     -0.646218  2 O  s          
+     4     -0.474441  1 O  s                 34      0.474441  2 O  s          
+
+ Vector   56  Occ=0.000000D+00  E= 7.166210D+00
+              MO Center=  7.3D-11, -7.7D-11, -1.1D-07, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.755220  1 O  s                 32      1.755220  2 O  s          
+     3     -1.578588  1 O  s                 33     -1.578588  2 O  s          
+     1      1.441016  1 O  s                 31      1.441017  2 O  s          
+     4     -0.639308  1 O  s                 34     -0.639309  2 O  s          
+    16     -0.279340  1 O  d  0              46     -0.279340  2 O  d  0       
+
+ Vector   57  Occ=0.000000D+00  E= 7.377322D+00
+              MO Center= -1.8D-10,  2.5D-10, -5.6D-08, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26     -0.815754  1 O  f -1              56      0.815754  2 O  f -1       
+    20      0.768346  1 O  d -1              50      0.768346  2 O  d -1       
+    28     -0.585977  1 O  f  1              58      0.585977  2 O  f  1       
+    22      0.551923  1 O  d  1              52      0.551923  2 O  d  1       
+     9     -0.533388  1 O  py                39      0.533388  2 O  py         
+
+ Vector   58  Occ=0.000000D+00  E= 7.377322D+00
+              MO Center= -3.5D-11, -2.1D-11, -5.6D-08, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28     -0.815754  1 O  f  1              58      0.815754  2 O  f  1       
+    22      0.768346  1 O  d  1              52      0.768346  2 O  d  1       
+    26      0.585977  1 O  f -1              56     -0.585977  2 O  f -1       
+    20     -0.551923  1 O  d -1              50     -0.551923  2 O  d -1       
+     8      0.533388  1 O  px                38     -0.533388  2 O  px         
+
+ Vector   59  Occ=0.000000D+00  E= 7.751099D+00
+              MO Center= -3.6D-10,  3.8D-10, -7.9D-08, r^2= 9.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.411007  1 O  s                 32      1.411007  2 O  s          
+     1      0.931335  1 O  s                 31      0.931335  2 O  s          
+    21     -0.800298  1 O  d  0              51     -0.800298  2 O  d  0       
+    16      0.777818  1 O  d  0              46      0.777818  2 O  d  0       
+     3     -0.599174  1 O  s                 33     -0.599174  2 O  s          
+
+ Vector   60  Occ=0.000000D+00  E= 1.247094D+01
+              MO Center= -3.9D-14,  3.9D-14, -1.2D-08, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      3.444314  1 O  s                 32     -3.444314  2 O  s          
+    10     -2.945586  1 O  pz                40     -2.945586  2 O  pz         
+     1      2.296385  1 O  s                 31     -2.296385  2 O  s          
+     3     -2.012921  1 O  s                 33      2.012921  2 O  s          
+    21      1.561072  1 O  d  0              51     -1.561072  2 O  d  0       
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      2      1      3      4      6      7      5      8      9     10
+ overlap   1.000  1.000  1.000  1.000  0.999  0.999  1.000  0.878  0.878  0.997
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     17     18     19     20
+ overlap   0.989  0.989  0.998  0.999  0.995  0.995  0.999  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     24     25     26     27     28     29     30
+ overlap   0.992  0.992  1.000  1.000  1.000  1.000  0.999  0.999  0.987  0.987
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     35     34     36     37     38     39     41
+ overlap   1.000  1.000  1.000  1.000  1.000  0.999  0.999  1.000  1.000  1.000
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     40     43     42     44     45     46     47     48     49     50
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     51     52     53     54     55     56     57     58     59     60
+ overlap   0.999  0.999  1.000  1.000  1.000  1.000  0.997  0.997  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      2.0058 (Exact =     2.0000)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          41.260024722126           0.000000000000           0.000000000000
+           0.000000000000          41.260024722126           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -9.000000     -7.000000     16.000000
+
+     1   1 0 0     -0.000000      0.000000     -0.000000      0.000000
+     1   0 1 0      0.000000     -0.000000      0.000000      0.000000
+     1   0 0 1     -0.000001     -0.000000     -0.000000      0.000000
+
+     2   2 0 0     -7.611741     -4.435621     -3.176121      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -7.611741     -4.435621     -3.176121      0.000000
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -8.091440    -16.330792    -12.397225     20.636577
+
+ Line search: 
+     step= 1.00 grad=-6.3D-07 hess= 6.6D-07 energy=   -147.994422 mode=accept  
+ new step= 1.00                   predicted energy=   -147.994422
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+          --------
+          Step   1
+          --------
+
+
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000     0.60097998
+    2 O                    8.0000     0.00000000     0.00000000    -0.60097998
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+
+
+ Effective nuclear repulsion energy (a.u.)      28.1767653052
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+  int_init: cando_txs set to always be  F
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          cc-pVTZ                 10       30   4s3p2d1f
+
+
+
+  The DFT is already converged 
+
+         Total DFT energy =   -147.994422444166
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    16
+           Alpha electrons :     9
+            Beta electrons :     7
+          Charge           :     0
+          Spin multiplicity:     3
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    60
+                     number of shells:    20
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    88
+                     number of shells:    28
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_lb07  1.000
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.50
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    98
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.000000   0.000000   1.135687   -0.000000   0.000000   0.000591
+   2 O       0.000000   0.000000  -1.135687    0.000000  -0.000000  -0.000591
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       9.01   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       9.02   |
+                 ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    1    -147.99442244  2.7D-08  0.00059  0.00059  0.00034  0.00059     45.5
+                                                       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.20196    0.00059
+
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+  int_init: cando_txs set to always be  F
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          cc-pVTZ                 10       30   4s3p2d1f
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    16
+           Alpha electrons :     9
+            Beta electrons :     7
+          Charge           :     0
+          Spin multiplicity:     3
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    60
+                     number of shells:    20
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    88
+                     number of shells:    28
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_lb07  1.000
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.50
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    98
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:     45.5
+
+      3 Center 2 Electron Integral Information
+      ----------------------------------------
+          Maximum number of 3-center 2e- integrals is:          316800.
+            This is reduced with Schwarz screening to:          237600.
+            Incore requires a per proc buffer size of:          237601.
+          Minimum dble words available (all nodes) is:        26212960
+                   This is reduced (for later use) to:        25799827
+                      proc 0 Suggested buffer size is:          237601
+                         Max Suggested buffer size is:          237601
+                              no. integral batches is:            1000
+
+          Incore memory use for 3-center 2e- integrals is turned off. 
+   Time prior to 1st pass:     45.5
+
+ Grid_pts file          = ./libxc_o2_bnl.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     17        Max. recs in file   =    908187
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.90            12897329
+          Stack Space remaining (MW):       13.11            13106656
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -147.9944225609 -1.76D+02  3.01D-06  2.13D-07    48.2
+                                                     2.49D-06  1.80D-07
+ d= 0,ls=0.0,diis     2   -147.9944226249 -6.40D-08  1.09D-06  6.25D-09    50.8
+                                                     7.01D-07  3.21D-09
+
+
+         Total DFT energy =     -147.994422624877
+      One electron energy =     -261.372371428465
+           Coulomb energy =       99.693003046968
+    Exchange-Corr. energy =      -14.499495035967
+ Nuclear repulsion energy =       28.184440792587
+
+ Numeric. integr. density =       16.000000465951
+
+     Total iterative time =      5.3s
+
+
+
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-1.883218D+01
+              MO Center=  4.7D-14, -5.0D-14,  3.1D-03, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.672072  1 O  s                 31     -0.668565  2 O  s          
+     3      0.053683  1 O  s                 33     -0.053421  2 O  s          
+
+ Vector    2  Occ=1.000000D+00  E=-1.883201D+01
+              MO Center=  6.8D-14, -7.3D-14, -3.1D-03, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    31      0.676718  2 O  s                  1      0.673235  1 O  s          
+    33      0.050625  2 O  s                  3      0.050347  1 O  s          
+
+ Vector    3  Occ=1.000000D+00  E=-1.454169D+00
+              MO Center=  1.6D-10, -1.7D-10,  2.8D-07, r^2= 4.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.351592  1 O  s                 32      0.351592  2 O  s          
+     4      0.163302  1 O  s                 34      0.163302  2 O  s          
+    10     -0.116052  1 O  pz                40      0.116052  2 O  pz         
+     7     -0.102059  1 O  pz                37      0.102059  2 O  pz         
+     3      0.094816  1 O  s                 33      0.094816  2 O  s          
+
+ Vector    4  Occ=1.000000D+00  E=-9.632258D-01
+              MO Center= -5.9D-12,  6.5D-12,  5.7D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.398274  1 O  s                 32     -0.398274  2 O  s          
+     4      0.338953  1 O  s                 34     -0.338952  2 O  s          
+     3      0.111787  1 O  s                 33     -0.111787  2 O  s          
+     7      0.082347  1 O  pz                37      0.082346  2 O  pz         
+    10      0.080070  1 O  pz                40      0.080070  2 O  pz         
+
+ Vector    5  Occ=1.000000D+00  E=-7.089223D-01
+              MO Center=  2.4D-10,  2.1D-10,  8.7D-07, r^2= 8.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.237001  1 O  py                39      0.237001  2 O  py         
+     8      0.204458  1 O  px                38      0.204458  2 O  px         
+     6      0.200902  1 O  py                36      0.200902  2 O  py         
+     5      0.173316  1 O  px                35      0.173316  2 O  px         
+    12      0.145368  1 O  py                42      0.145368  2 O  py         
+
+ Vector    6  Occ=1.000000D+00  E=-7.089223D-01
+              MO Center= -2.3D-09,  1.9D-09,  8.7D-07, r^2= 8.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.237001  1 O  px                38      0.237001  2 O  px         
+     9     -0.204458  1 O  py                39     -0.204458  2 O  py         
+     5      0.200902  1 O  px                35      0.200902  2 O  px         
+     6     -0.173316  1 O  py                36     -0.173316  2 O  py         
+    11      0.145368  1 O  px                41      0.145368  2 O  px         
+
+ Vector    7  Occ=1.000000D+00  E=-6.838269D-01
+              MO Center=  1.9D-09, -2.0D-09, -7.4D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.304034  1 O  pz                40     -0.304034  2 O  pz         
+     7      0.266735  1 O  pz                37     -0.266735  2 O  pz         
+     4      0.241134  1 O  s                 34      0.241134  2 O  s          
+    13      0.167247  1 O  pz                43     -0.167247  2 O  pz         
+     2      0.118954  1 O  s                 32      0.118954  2 O  s          
+
+ Vector    8  Occ=1.000000D+00  E=-4.325231D-01
+              MO Center= -1.5D-10,  1.7D-10, -8.5D-07, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.284285  1 O  py                39     -0.284286  2 O  py         
+    12      0.266874  1 O  py                42     -0.266875  2 O  py         
+     6      0.241939  1 O  py                36     -0.241940  2 O  py         
+     8     -0.223248  1 O  px                38      0.223248  2 O  px         
+    11     -0.209575  1 O  px                41      0.209575  2 O  px         
+
+ Vector    9  Occ=1.000000D+00  E=-4.325231D-01
+              MO Center= -3.8D-11,  3.1D-11, -8.5D-07, r^2= 9.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.284285  1 O  px                38     -0.284286  2 O  px         
+    11      0.266874  1 O  px                41     -0.266875  2 O  px         
+     5      0.241939  1 O  px                35     -0.241940  2 O  px         
+     9      0.223248  1 O  py                39     -0.223248  2 O  py         
+    12      0.209575  1 O  py                42     -0.209575  2 O  py         
+
+ Vector   10  Occ=0.000000D+00  E= 3.267608D-01
+              MO Center= -8.0D-11,  8.5D-11,  2.4D-08, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      1.867800  1 O  s                 34     -1.867800  2 O  s          
+    13     -1.489064  1 O  pz                43     -1.489064  2 O  pz         
+    10     -0.341369  1 O  pz                40     -0.341369  2 O  pz         
+     2      0.238004  1 O  s                 32     -0.238004  2 O  s          
+     7     -0.220439  1 O  pz                37     -0.220439  2 O  pz         
+
+ Vector   11  Occ=0.000000D+00  E= 6.256616D-01
+              MO Center= -2.8D-10,  4.4D-10,  1.2D-06, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.621791  1 O  py                42      0.621789  2 O  py         
+     9     -0.449510  1 O  py                39     -0.449509  2 O  py         
+    11     -0.328915  1 O  px                41     -0.328914  2 O  px         
+     8      0.237781  1 O  px                38      0.237781  2 O  px         
+     6     -0.162111  1 O  py                36     -0.162111  2 O  py         
+
+ Vector   12  Occ=0.000000D+00  E= 6.256616D-01
+              MO Center= -1.3D-10, -4.0D-12,  1.2D-06, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.621791  1 O  px                41      0.621789  2 O  px         
+     8     -0.449510  1 O  px                38     -0.449509  2 O  px         
+    12      0.328915  1 O  py                42      0.328914  2 O  py         
+     9     -0.237781  1 O  py                39     -0.237781  2 O  py         
+     5     -0.162111  1 O  px                35     -0.162111  2 O  px         
+
+ Vector   13  Occ=0.000000D+00  E= 6.306984D-01
+              MO Center=  3.5D-11, -3.6D-11,  5.4D-06, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.035732  1 O  s                 34     -2.035735  2 O  s          
+    13     -1.756998  1 O  pz                43     -1.756994  2 O  pz         
+     7      0.323707  1 O  pz                37      0.323706  2 O  pz         
+    10      0.321858  1 O  pz                40      0.321856  2 O  pz         
+    21      0.304050  1 O  d  0              51     -0.304049  2 O  d  0       
+
+ Vector   14  Occ=0.000000D+00  E= 6.680531D-01
+              MO Center= -1.2D-10,  1.3D-10, -5.2D-06, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.015171  1 O  pz                43     -1.015180  2 O  pz         
+    10     -0.468785  1 O  pz                40      0.468787  2 O  pz         
+     4      0.349722  1 O  s                 34      0.349712  2 O  s          
+     7     -0.127997  1 O  pz                37      0.127998  2 O  pz         
+     2     -0.048121  1 O  s                 32     -0.048121  2 O  s          
+
+ Vector   15  Occ=0.000000D+00  E= 7.411446D-01
+              MO Center= -4.1D-12, -1.1D-10, -1.2D-06, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.050225  1 O  py                42     -1.050226  2 O  py         
+    11      0.759317  1 O  px                41     -0.759318  2 O  px         
+     9     -0.399545  1 O  py                39      0.399546  2 O  py         
+     8     -0.288873  1 O  px                38      0.288873  2 O  px         
+     6     -0.148738  1 O  py                36      0.148738  2 O  py         
+
+ Vector   16  Occ=0.000000D+00  E= 7.411446D-01
+              MO Center=  4.9D-10, -4.0D-10, -1.2D-06, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.050225  1 O  px                41     -1.050226  2 O  px         
+    12     -0.759317  1 O  py                42      0.759318  2 O  py         
+     8     -0.399545  1 O  px                38      0.399546  2 O  px         
+     9      0.288873  1 O  py                39     -0.288873  2 O  py         
+     5     -0.148738  1 O  px                35      0.148738  2 O  px         
+
+ Vector   17  Occ=0.000000D+00  E= 8.020605D-01
+              MO Center=  3.7D-10, -4.0D-10, -1.1D-07, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     -0.938076  1 O  s                 34     -0.938072  2 O  s          
+     2      0.933159  1 O  s                 32      0.933159  2 O  s          
+     1      0.324235  1 O  s                 31      0.324235  2 O  s          
+     3      0.174836  1 O  s                 33      0.174835  2 O  s          
+    21      0.135972  1 O  d  0              51      0.135972  2 O  d  0       
+
+ Vector   18  Occ=0.000000D+00  E= 1.344718D+00
+              MO Center= -1.5D-10,  1.6D-10, -1.6D-07, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.443131  1 O  s                 34     -5.443131  2 O  s          
+    13     -2.404171  1 O  pz                43     -2.404171  2 O  pz         
+     2     -1.111305  1 O  s                 32      1.111306  2 O  s          
+    10     -0.524089  1 O  pz                40     -0.524089  2 O  pz         
+     1     -0.397378  1 O  s                 31      0.397378  2 O  s          
+
+ Vector   19  Occ=0.000000D+00  E= 1.351308D+00
+              MO Center= -1.2D-10,  1.2D-10,  3.6D-07, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.648075  1 O  d -2              49      0.648074  2 O  d -2       
+
+ Vector   20  Occ=0.000000D+00  E= 1.351308D+00
+              MO Center= -4.0D-11,  5.1D-11,  3.6D-07, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.648075  1 O  d  2              53      0.648074  2 O  d  2       
+
+ Vector   21  Occ=0.000000D+00  E= 1.435756D+00
+              MO Center=  6.2D-12, -2.9D-11,  1.3D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.593512  1 O  d -1              50     -0.593512  2 O  d -1       
+     9      0.134969  1 O  py                39      0.134970  2 O  py         
+     6      0.095369  1 O  py                36      0.095369  2 O  py         
+
+ Vector   22  Occ=0.000000D+00  E= 1.435756D+00
+              MO Center=  2.4D-11, -3.3D-12,  1.3D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.593512  1 O  d  1              52     -0.593512  2 O  d  1       
+     8     -0.134969  1 O  px                38     -0.134970  2 O  px         
+     5     -0.095369  1 O  px                35     -0.095369  2 O  px         
+
+ Vector   23  Occ=0.000000D+00  E= 1.761259D+00
+              MO Center=  9.2D-11, -9.2D-11, -3.4D-07, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.783349  1 O  d -2              49     -0.783349  2 O  d -2       
+
+ Vector   24  Occ=0.000000D+00  E= 1.761259D+00
+              MO Center=  3.7D-11, -4.6D-11, -3.4D-07, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.783349  1 O  d  2              53     -0.783349  2 O  d  2       
+
+ Vector   25  Occ=0.000000D+00  E= 2.251493D+00
+              MO Center= -5.7D-11,  6.1D-11,  7.0D-06, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.844038  1 O  d  0              51      0.844025  2 O  d  0       
+     2     -0.654006  1 O  s                 32     -0.654007  2 O  s          
+    13     -0.640469  1 O  pz                43      0.640452  2 O  pz         
+    10      0.498468  1 O  pz                40     -0.498476  2 O  pz         
+     4      0.325868  1 O  s                 34      0.325832  2 O  s          
+
+ Vector   26  Occ=0.000000D+00  E= 2.276644D+00
+              MO Center=  1.7D-10, -1.8D-10, -6.9D-06, r^2= 2.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.261516  1 O  s                 34     -4.261519  2 O  s          
+    13     -2.138481  1 O  pz                43     -2.138486  2 O  pz         
+    21      1.510095  1 O  d  0              51     -1.510102  2 O  d  0       
+    10     -0.975682  1 O  pz                40     -0.975678  2 O  pz         
+     7     -0.255290  1 O  pz                37     -0.255290  2 O  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 2.320763D+00
+              MO Center=  5.7D-11, -1.8D-10, -9.4D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.096504  1 O  d -1              50      1.096504  2 O  d -1       
+    12     -0.612413  1 O  py                42      0.612413  2 O  py         
+    22      0.361591  1 O  d  1              52      0.361591  2 O  d  1       
+    11      0.201954  1 O  px                41     -0.201954  2 O  px         
+     6     -0.111314  1 O  py                36      0.111314  2 O  py         
+
+ Vector   28  Occ=0.000000D+00  E= 2.320763D+00
+              MO Center=  8.2D-11,  3.0D-11, -9.4D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.096504  1 O  d  1              52      1.096504  2 O  d  1       
+    11      0.612413  1 O  px                41     -0.612413  2 O  px         
+    20     -0.361591  1 O  d -1              50     -0.361591  2 O  d -1       
+    12      0.201954  1 O  py                42     -0.201954  2 O  py         
+     5      0.111314  1 O  px                35     -0.111314  2 O  px         
+
+ Vector   29  Occ=0.000000D+00  E= 3.545669D+00
+              MO Center=  1.4D-10, -1.5D-10,  7.9D-07, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.723896  1 O  py                39     -0.723894  2 O  py         
+     8      0.671568  1 O  px                38      0.671567  2 O  px         
+     6      0.627662  1 O  py                36      0.627661  2 O  py         
+     5     -0.582291  1 O  px                35     -0.582290  2 O  px         
+    12      0.265346  1 O  py                42      0.265345  2 O  py         
+
+ Vector   30  Occ=0.000000D+00  E= 3.545669D+00
+              MO Center=  7.1D-12, -6.0D-12,  7.9D-07, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.723896  1 O  px                38      0.723894  2 O  px         
+     9      0.671568  1 O  py                39      0.671567  2 O  py         
+     5     -0.627662  1 O  px                35     -0.627661  2 O  px         
+     6     -0.582291  1 O  py                36     -0.582290  2 O  py         
+    11     -0.265346  1 O  px                41     -0.265345  2 O  px         
+
+ Vector   31  Occ=0.000000D+00  E= 3.709474D+00
+              MO Center= -2.6D-11,  2.8D-11,  1.2D-07, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -0.902126  1 O  pz                40      0.902125  2 O  pz         
+     7      0.837552  1 O  pz                37     -0.837552  2 O  pz         
+    13      0.464106  1 O  pz                43     -0.464107  2 O  pz         
+    27      0.186883  1 O  f  0              57     -0.186883  2 O  f  0       
+     4      0.078366  1 O  s                 34      0.078365  2 O  s          
+
+ Vector   32  Occ=0.000000D+00  E= 3.834006D+00
+              MO Center= -3.5D-12,  1.9D-11, -8.1D-07, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.789000  1 O  px                38     -0.789001  2 O  px         
+     9      0.763456  1 O  py                39     -0.763457  2 O  py         
+     5     -0.607788  1 O  px                35      0.607789  2 O  px         
+     6     -0.588110  1 O  py                36      0.588111  2 O  py         
+    11     -0.354231  1 O  px                41      0.354231  2 O  px         
+
+ Vector   33  Occ=0.000000D+00  E= 3.834006D+00
+              MO Center= -5.6D-10,  5.8D-10, -8.1D-07, r^2= 9.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.789000  1 O  py                39      0.789001  2 O  py         
+     8      0.763456  1 O  px                38     -0.763457  2 O  px         
+     6      0.607788  1 O  py                36     -0.607789  2 O  py         
+     5     -0.588110  1 O  px                35      0.588111  2 O  px         
+    12      0.354231  1 O  py                42     -0.354231  2 O  py         
+
+ Vector   34  Occ=0.000000D+00  E= 4.716415D+00
+              MO Center= -9.9D-11,  9.9D-11,  1.5D-07, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.660375  1 O  f -2              55     -0.660374  2 O  f -2       
+    19      0.090846  1 O  d -2              49      0.090846  2 O  d -2       
+
+ Vector   35  Occ=0.000000D+00  E= 4.716415D+00
+              MO Center= -3.8D-11,  4.7D-11,  1.5D-07, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.660375  1 O  f  2              59     -0.660374  2 O  f  2       
+    23      0.090846  1 O  d  2              53      0.090846  2 O  d  2       
+
+ Vector   36  Occ=0.000000D+00  E= 4.791013D+00
+              MO Center=  1.1D-10, -1.1D-10,  2.8D-08, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      0.445200  1 O  f -1              56      0.445200  2 O  f -1       
+    28      0.406152  1 O  f  1              58      0.406152  2 O  f  1       
+    15     -0.173452  1 O  d -1              45      0.173452  2 O  d -1       
+    17     -0.158239  1 O  d  1              47      0.158239  2 O  d  1       
+     9     -0.135689  1 O  py                39     -0.135689  2 O  py         
+
+ Vector   37  Occ=0.000000D+00  E= 4.791013D+00
+              MO Center=  7.3D-11, -8.4D-11,  2.7D-08, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28     -0.445200  1 O  f  1              58     -0.445200  2 O  f  1       
+    26      0.406152  1 O  f -1              56      0.406152  2 O  f -1       
+    17      0.173452  1 O  d  1              47     -0.173452  2 O  d  1       
+    15     -0.158239  1 O  d -1              45      0.158239  2 O  d -1       
+     8     -0.135689  1 O  px                38     -0.135689  2 O  px         
+
+ Vector   38  Occ=0.000000D+00  E= 4.859342D+00
+              MO Center=  1.4D-11, -1.6D-11, -1.4D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.344043  1 O  s                 34     -3.344043  2 O  s          
+    10     -2.107433  1 O  pz                40     -2.107434  2 O  pz         
+    13     -1.183738  1 O  pz                43     -1.183738  2 O  pz         
+    21      0.995144  1 O  d  0              51     -0.995144  2 O  d  0       
+     7      0.833092  1 O  pz                37      0.833092  2 O  pz         
+
+ Vector   39  Occ=0.000000D+00  E= 5.028486D+00
+              MO Center=  2.2D-10, -2.3D-10,  6.6D-08, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.496921  1 O  f  0              57     -0.496921  2 O  f  0       
+    16     -0.427753  1 O  d  0              46     -0.427753  2 O  d  0       
+    21      0.237152  1 O  d  0              51      0.237152  2 O  d  0       
+     7     -0.219182  1 O  pz                37      0.219182  2 O  pz         
+     2      0.194215  1 O  s                 32      0.194215  2 O  s          
+
+ Vector   40  Occ=0.000000D+00  E= 5.049841D+00
+              MO Center=  8.6D-11, -9.0D-11,  8.6D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.536186  1 O  f -3              54      0.536185  2 O  f -3       
+    30      0.447464  1 O  f  3              60      0.447463  2 O  f  3       
+
+ Vector   41  Occ=0.000000D+00  E= 5.049841D+00
+              MO Center=  6.4D-11, -6.9D-11,  8.6D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.536186  1 O  f  3              60      0.536185  2 O  f  3       
+    24     -0.447464  1 O  f -3              54     -0.447463  2 O  f -3       
+
+ Vector   42  Occ=0.000000D+00  E= 5.297779D+00
+              MO Center= -1.0D-10,  1.1D-10, -8.6D-07, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.549710  1 O  f -3              54     -0.549710  2 O  f -3       
+    30      0.459059  1 O  f  3              60     -0.459059  2 O  f  3       
+
+ Vector   43  Occ=0.000000D+00  E= 5.297779D+00
+              MO Center= -7.4D-11,  8.0D-11, -8.6D-07, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.549710  1 O  f  3              60     -0.549710  2 O  f  3       
+    24     -0.459059  1 O  f -3              54      0.459059  2 O  f -3       
+
+ Vector   44  Occ=0.000000D+00  E= 5.837604D+00
+              MO Center=  8.7D-11, -9.9D-11, -4.3D-08, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.712498  1 O  f  2              59      0.712498  2 O  f  2       
+    18     -0.300993  1 O  d  2              48      0.300993  2 O  d  2       
+    23      0.051995  1 O  d  2              53     -0.051995  2 O  d  2       
+
+ Vector   45  Occ=0.000000D+00  E= 5.837604D+00
+              MO Center=  1.1D-10, -1.1D-10, -4.3D-08, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.712498  1 O  f -2              55      0.712498  2 O  f -2       
+    14     -0.300993  1 O  d -2              44      0.300993  2 O  d -2       
+    19      0.051995  1 O  d -2              49     -0.051995  2 O  d -2       
+
+ Vector   46  Occ=0.000000D+00  E= 5.906391D+00
+              MO Center=  4.2D-10, -4.4D-10,  1.5D-07, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.895068  1 O  s                 34     -3.895068  2 O  s          
+    10     -1.922585  1 O  pz                40     -1.922585  2 O  pz         
+    13     -1.600194  1 O  pz                43     -1.600194  2 O  pz         
+    21      1.418564  1 O  d  0              51     -1.418564  2 O  d  0       
+    27     -0.776979  1 O  f  0              57     -0.776979  2 O  f  0       
+
+ Vector   47  Occ=0.000000D+00  E= 6.163514D+00
+              MO Center= -9.7D-11,  1.1D-10,  1.1D-06, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.817608  1 O  d  2              48      0.817606  2 O  d  2       
+    23     -0.376416  1 O  d  2              53     -0.376415  2 O  d  2       
+
+ Vector   48  Occ=0.000000D+00  E= 6.163515D+00
+              MO Center= -1.1D-10,  1.1D-10,  1.1D-06, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.817608  1 O  d -2              44      0.817606  2 O  d -2       
+    19     -0.376416  1 O  d -2              49     -0.376415  2 O  d -2       
+
+ Vector   49  Occ=0.000000D+00  E= 6.384372D+00
+              MO Center= -7.8D-10,  9.6D-10, -1.3D-06, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.778202  1 O  d  2              48     -0.778204  2 O  d  2       
+    23     -0.511308  1 O  d  2              53      0.511309  2 O  d  2       
+    29      0.323990  1 O  f  2              59      0.323990  2 O  f  2       
+
+ Vector   50  Occ=0.000000D+00  E= 6.384372D+00
+              MO Center= -2.1D-09,  2.1D-09, -1.3D-06, r^2= 8.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.778202  1 O  d -2              44     -0.778204  2 O  d -2       
+    19     -0.511308  1 O  d -2              49      0.511309  2 O  d -2       
+    25      0.323990  1 O  f -2              55      0.323990  2 O  f -2       
+
+ Vector   51  Occ=0.000000D+00  E= 6.426810D+00
+              MO Center=  8.2D-10, -8.6D-10,  2.2D-06, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -0.600257  1 O  d  1              47     -0.600255  2 O  d  1       
+    15      0.581305  1 O  d -1              45      0.581302  2 O  d -1       
+    22      0.458052  1 O  d  1              52      0.458050  2 O  d  1       
+    20     -0.443589  1 O  d -1              50     -0.443588  2 O  d -1       
+    11      0.178106  1 O  px                41     -0.178106  2 O  px         
+
+ Vector   52  Occ=0.000000D+00  E= 6.426810D+00
+              MO Center=  1.8D-09, -2.0D-09,  2.2D-06, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.600257  1 O  d -1              45      0.600255  2 O  d -1       
+    17      0.581305  1 O  d  1              47      0.581303  2 O  d  1       
+    20     -0.458052  1 O  d -1              50     -0.458050  2 O  d -1       
+    22     -0.443589  1 O  d  1              52     -0.443588  2 O  d  1       
+    12      0.178106  1 O  py                42     -0.178106  2 O  py         
+
+ Vector   53  Occ=0.000000D+00  E= 6.531689D+00
+              MO Center=  2.2D-11, -2.9D-11, -2.2D-06, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -0.582980  1 O  d  1              47      0.582982  2 O  d  1       
+    15      0.559603  1 O  d -1              45     -0.559605  2 O  d -1       
+    22      0.274164  1 O  d  1              52     -0.274165  2 O  d  1       
+    20     -0.263170  1 O  d -1              50      0.263172  2 O  d -1       
+    28     -0.153749  1 O  f  1              58     -0.153748  2 O  f  1       
+
+ Vector   54  Occ=0.000000D+00  E= 6.531689D+00
+              MO Center=  3.5D-10, -3.7D-10, -2.1D-06, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.582980  1 O  d -1              45     -0.582982  2 O  d -1       
+    17      0.559603  1 O  d  1              47     -0.559605  2 O  d  1       
+    20     -0.274164  1 O  d -1              50      0.274165  2 O  d -1       
+    22     -0.263170  1 O  d  1              52      0.263171  2 O  d  1       
+    26      0.153749  1 O  f -1              56      0.153748  2 O  f -1       
+
+ Vector   55  Occ=0.000000D+00  E= 6.804034D+00
+              MO Center=  1.8D-10, -1.9D-10,  2.3D-07, r^2= 6.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.796252  1 O  s                 32     -0.796251  2 O  s          
+    16     -0.716241  1 O  d  0              46      0.716240  2 O  d  0       
+     3     -0.657113  1 O  s                 33      0.657112  2 O  s          
+     1      0.647749  1 O  s                 31     -0.647747  2 O  s          
+     4     -0.503511  1 O  s                 34      0.503510  2 O  s          
+
+ Vector   56  Occ=0.000000D+00  E= 7.127962D+00
+              MO Center=  1.6D-10, -1.7D-10, -2.8D-07, r^2= 8.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.778426  1 O  s                 32      1.778426  2 O  s          
+     3     -1.587720  1 O  s                 33     -1.587720  2 O  s          
+     1      1.456264  1 O  s                 31      1.456265  2 O  s          
+     4     -0.650160  1 O  s                 34     -0.650160  2 O  s          
+    16     -0.268302  1 O  d  0              46     -0.268302  2 O  d  0       
+
+ Vector   57  Occ=0.000000D+00  E= 7.340726D+00
+              MO Center= -3.8D-10,  4.3D-10, -1.4D-07, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26     -0.749528  1 O  f -1              56      0.749528  2 O  f -1       
+    20      0.706220  1 O  d -1              50      0.706220  2 O  d -1       
+    28     -0.669588  1 O  f  1              58      0.669588  2 O  f  1       
+    22      0.630900  1 O  d  1              52      0.630900  2 O  d  1       
+     9     -0.491734  1 O  py                39      0.491734  2 O  py         
+
+ Vector   58  Occ=0.000000D+00  E= 7.340726D+00
+              MO Center= -1.1D-11, -1.1D-11, -1.4D-07, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28     -0.749528  1 O  f  1              58      0.749528  2 O  f  1       
+    22      0.706220  1 O  d  1              52      0.706220  2 O  d  1       
+    26      0.669588  1 O  f -1              56     -0.669588  2 O  f -1       
+    20     -0.630900  1 O  d -1              50     -0.630900  2 O  d -1       
+     8      0.491734  1 O  px                38     -0.491734  2 O  px         
+
+ Vector   59  Occ=0.000000D+00  E= 7.706026D+00
+              MO Center= -5.9D-10,  6.3D-10, -2.1D-07, r^2= 9.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.389746  1 O  s                 32      1.389746  2 O  s          
+     1      0.911387  1 O  s                 31      0.911387  2 O  s          
+    21     -0.803504  1 O  d  0              51     -0.803505  2 O  d  0       
+    16      0.780478  1 O  d  0              46      0.780478  2 O  d  0       
+     4     -0.583128  1 O  s                 34     -0.583128  2 O  s          
+
+ Vector   60  Occ=0.000000D+00  E= 1.243715D+01
+              MO Center=  4.5D-13, -5.7D-13, -3.0D-08, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      3.449005  1 O  s                 32     -3.449005  2 O  s          
+    10     -2.955911  1 O  pz                40     -2.955911  2 O  pz         
+     1      2.298535  1 O  s                 31     -2.298535  2 O  s          
+     3     -2.012533  1 O  s                 33      2.012533  2 O  s          
+    21      1.566922  1 O  d  0              51     -1.566922  2 O  d  0       
+
+
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+
+ Vector    1  Occ=1.000000D+00  E=-1.880462D+01
+              MO Center=  8.9D-14, -9.5D-14,  2.3D-03, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.677306  1 O  s                 31      0.674765  2 O  s          
+     3      0.049266  1 O  s                 33      0.049070  2 O  s          
+
+ Vector    2  Occ=1.000000D+00  E=-1.880438D+01
+              MO Center=  9.9D-14, -1.1D-13, -2.3D-03, r^2= 3.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.670386  1 O  s                 31     -0.672944  2 O  s          
+     3      0.051928  1 O  s                 33     -0.052114  2 O  s          
+
+ Vector    3  Occ=1.000000D+00  E=-1.408560D+00
+              MO Center=  1.8D-10, -2.0D-10,  2.2D-07, r^2= 4.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.338327  1 O  s                 32      0.338326  2 O  s          
+     4      0.168214  1 O  s                 34      0.168214  2 O  s          
+    10     -0.122354  1 O  pz                40      0.122354  2 O  pz         
+     7     -0.105759  1 O  pz                37      0.105759  2 O  pz         
+     3      0.089998  1 O  s                 33      0.089998  2 O  s          
+
+ Vector    4  Occ=1.000000D+00  E=-8.774051D-01
+              MO Center=  1.8D-10, -1.9D-10,  8.2D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.388796  1 O  s                 32     -0.388796  2 O  s          
+     4      0.320704  1 O  s                 34     -0.320704  2 O  s          
+     3      0.108486  1 O  s                 33     -0.108486  2 O  s          
+     7      0.087832  1 O  pz                37      0.087831  2 O  pz         
+    10      0.086730  1 O  pz                40      0.086729  2 O  pz         
+
+ Vector    5  Occ=1.000000D+00  E=-6.439326D-01
+              MO Center= -4.0D-10,  4.3D-10, -9.4D-07, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      0.298585  1 O  pz                40     -0.298585  2 O  pz         
+     7      0.261359  1 O  pz                37     -0.261359  2 O  pz         
+     4      0.256315  1 O  s                 34      0.256316  2 O  s          
+    13      0.175931  1 O  pz                43     -0.175931  2 O  pz         
+     2      0.116538  1 O  s                 32      0.116538  2 O  s          
+
+ Vector    6  Occ=1.000000D+00  E=-6.026377D-01
+              MO Center=  3.0D-11, -8.1D-11,  2.3D-07, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.222933  1 O  py                39      0.222933  2 O  py         
+     8      0.192303  1 O  px                38      0.192303  2 O  px         
+     6      0.190069  1 O  py                36      0.190069  2 O  py         
+     5      0.163955  1 O  px                12      0.164658  1 O  py         
+    35      0.163955  2 O  px                42      0.164658  2 O  py         
+
+ Vector    7  Occ=1.000000D+00  E=-6.026377D-01
+              MO Center=  4.2D-10, -3.9D-10,  2.3D-07, r^2= 8.7D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.222933  1 O  px                38      0.222933  2 O  px         
+     9     -0.192303  1 O  py                39     -0.192303  2 O  py         
+     5      0.190069  1 O  px                35      0.190069  2 O  px         
+     6     -0.163955  1 O  py                11      0.164658  1 O  px         
+    36     -0.163955  2 O  py                41      0.164658  2 O  px         
+
+ Vector    8  Occ=0.000000D+00  E= 1.938599D-02
+              MO Center=  5.6D-11,  1.3D-10, -2.2D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.446455  1 O  py                42     -0.446455  2 O  py         
+     9      0.319353  1 O  py                39     -0.319353  2 O  py         
+     6      0.284047  1 O  py                36     -0.284047  2 O  py         
+    11      0.050135  1 O  px                41     -0.050136  2 O  px         
+     8      0.035862  1 O  px                38     -0.035862  2 O  px         
+
+ Vector    9  Occ=0.000000D+00  E= 1.938599D-02
+              MO Center= -1.5D-10, -2.6D-11, -2.2D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.446455  1 O  px                41     -0.446455  2 O  px         
+     8      0.319353  1 O  px                38     -0.319353  2 O  px         
+     5      0.284047  1 O  px                35     -0.284047  2 O  px         
+    12     -0.050135  1 O  py                42      0.050136  2 O  py         
+     9     -0.035862  1 O  py                39      0.035862  2 O  py         
+
+ Vector   10  Occ=0.000000D+00  E= 3.571770D-01
+              MO Center= -3.4D-11,  3.6D-11,  8.4D-08, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.067012  1 O  s                 34     -2.067012  2 O  s          
+    13     -1.629123  1 O  pz                43     -1.629123  2 O  pz         
+    10     -0.321346  1 O  pz                40     -0.321346  2 O  pz         
+     2      0.237903  1 O  s                 32     -0.237903  2 O  s          
+     7     -0.194599  1 O  pz                37     -0.194599  2 O  pz         
+
+ Vector   11  Occ=0.000000D+00  E= 6.516534D-01
+              MO Center= -6.7D-11,  1.4D-10,  1.2D-06, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      0.670115  1 O  py                42      0.670113  2 O  py         
+     9     -0.504778  1 O  py                39     -0.504777  2 O  py         
+    11     -0.195845  1 O  px                41     -0.195845  2 O  px         
+     6     -0.177784  1 O  py                36     -0.177784  2 O  py         
+     8      0.147525  1 O  px                38      0.147524  2 O  px         
+
+ Vector   12  Occ=0.000000D+00  E= 6.516534D-01
+              MO Center= -7.1D-11,  7.9D-12,  1.2D-06, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.670115  1 O  px                41      0.670113  2 O  px         
+     8     -0.504778  1 O  px                38     -0.504777  2 O  px         
+    12      0.195845  1 O  py                42      0.195845  2 O  py         
+     5     -0.177784  1 O  px                35     -0.177784  2 O  px         
+     9     -0.147525  1 O  py                39     -0.147524  2 O  py         
+
+ Vector   13  Occ=0.000000D+00  E= 6.567657D-01
+              MO Center= -9.6D-11,  1.0D-10,  8.9D-06, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      1.946207  1 O  s                 34     -1.946210  2 O  s          
+    13     -1.671777  1 O  pz                43     -1.671768  2 O  pz         
+    10      0.342665  1 O  pz                40      0.342661  2 O  pz         
+     7      0.335854  1 O  pz                37      0.335853  2 O  pz         
+    21      0.303605  1 O  d  0              51     -0.303605  2 O  d  0       
+
+ Vector   14  Occ=0.000000D+00  E= 6.765303D-01
+              MO Center= -4.8D-11,  5.1D-11, -8.7D-06, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.019106  1 O  pz                43     -1.019120  2 O  pz         
+    10     -0.474555  1 O  pz                40      0.474558  2 O  pz         
+     4      0.303187  1 O  s                 34      0.303170  2 O  s          
+     7     -0.127112  1 O  pz                37      0.127115  2 O  pz         
+    16      0.026349  1 O  d  0              46      0.026349  2 O  d  0       
+
+ Vector   15  Occ=0.000000D+00  E= 7.765038D-01
+              MO Center= -2.4D-11, -1.1D-10, -1.2D-06, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      1.029609  1 O  py                42     -1.029610  2 O  py         
+    11      0.741543  1 O  px                41     -0.741544  2 O  px         
+     9     -0.430808  1 O  py                39      0.430808  2 O  py         
+     8     -0.310275  1 O  px                38      0.310276  2 O  px         
+     6     -0.165081  1 O  py                36      0.165081  2 O  py         
+
+ Vector   16  Occ=0.000000D+00  E= 7.765038D-01
+              MO Center=  4.9D-10, -3.8D-10, -1.2D-06, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.029609  1 O  px                41     -1.029610  2 O  px         
+    12     -0.741543  1 O  py                42      0.741544  2 O  py         
+     8     -0.430808  1 O  px                38      0.430808  2 O  px         
+     9      0.310275  1 O  py                39     -0.310276  2 O  py         
+     5     -0.165081  1 O  px                35      0.165081  2 O  px         
+
+ Vector   17  Occ=0.000000D+00  E= 8.225160D-01
+              MO Center=  2.4D-11, -2.5D-11, -1.6D-07, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     -0.951341  1 O  s                 34     -0.951338  2 O  s          
+     2      0.942375  1 O  s                 32      0.942374  2 O  s          
+     1      0.327830  1 O  s                 31      0.327830  2 O  s          
+     3      0.170887  1 O  s                 33      0.170887  2 O  s          
+    21      0.136502  1 O  d  0              51      0.136502  2 O  d  0       
+
+ Vector   18  Occ=0.000000D+00  E= 1.373551D+00
+              MO Center= -2.0D-10,  2.1D-10, -1.5D-07, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.467486  1 O  s                 34     -5.467486  2 O  s          
+    13     -2.403687  1 O  pz                43     -2.403687  2 O  pz         
+     2     -1.117189  1 O  s                 32      1.117189  2 O  s          
+    10     -0.541825  1 O  pz                40     -0.541825  2 O  pz         
+     1     -0.400836  1 O  s                 31      0.400837  2 O  s          
+
+ Vector   19  Occ=0.000000D+00  E= 1.386822D+00
+              MO Center= -1.6D-10,  1.6D-10,  3.0D-07, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.649671  1 O  d -2              49      0.649671  2 O  d -2       
+
+ Vector   20  Occ=0.000000D+00  E= 1.386822D+00
+              MO Center= -3.5D-11,  4.7D-11,  3.0D-07, r^2= 1.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.649671  1 O  d  2              53      0.649671  2 O  d  2       
+
+ Vector   21  Occ=0.000000D+00  E= 1.477345D+00
+              MO Center=  4.6D-11, -8.2D-11,  1.1D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.586427  1 O  d -1              50     -0.586426  2 O  d -1       
+     9      0.149088  1 O  py                39      0.149088  2 O  py         
+     6      0.102371  1 O  py                36      0.102371  2 O  py         
+    22     -0.094197  1 O  d  1              52      0.094197  2 O  d  1       
+
+ Vector   22  Occ=0.000000D+00  E= 1.477345D+00
+              MO Center=  1.1D-10, -8.1D-11,  1.1D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      0.586427  1 O  d  1              52     -0.586426  2 O  d  1       
+     8     -0.149088  1 O  px                38     -0.149088  2 O  px         
+     5     -0.102371  1 O  px                35     -0.102371  2 O  px         
+    20      0.094197  1 O  d -1              50     -0.094197  2 O  d -1       
+
+ Vector   23  Occ=0.000000D+00  E= 1.821453D+00
+              MO Center=  6.1D-11, -6.1D-11, -2.9D-07, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.786432  1 O  d -2              49     -0.786432  2 O  d -2       
+
+ Vector   24  Occ=0.000000D+00  E= 1.821453D+00
+              MO Center=  5.4D-11, -6.2D-11, -2.9D-07, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    23      0.786432  1 O  d  2              53     -0.786432  2 O  d  2       
+
+ Vector   25  Occ=0.000000D+00  E= 2.281706D+00
+              MO Center= -1.3D-11,  1.4D-11,  9.3D-06, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      0.847010  1 O  d  0              51      0.846993  2 O  d  0       
+     2     -0.662533  1 O  s                 32     -0.662534  2 O  s          
+    13     -0.639660  1 O  pz                43      0.639636  2 O  pz         
+    10      0.499494  1 O  pz                40     -0.499505  2 O  pz         
+     4      0.327887  1 O  s                 34      0.327840  2 O  s          
+
+ Vector   26  Occ=0.000000D+00  E= 2.299938D+00
+              MO Center=  3.7D-11, -4.1D-11, -9.3D-06, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.211149  1 O  s                 34     -4.211153  2 O  s          
+    13     -2.113864  1 O  pz                43     -2.113871  2 O  pz         
+    21      1.509840  1 O  d  0              51     -1.509849  2 O  d  0       
+    10     -0.978727  1 O  pz                40     -0.978721  2 O  pz         
+     7     -0.256472  1 O  pz                37     -0.256472  2 O  pz         
+
+ Vector   27  Occ=0.000000D+00  E= 2.354284D+00
+              MO Center=  5.9D-11, -2.3D-10, -8.8D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      1.121684  1 O  d -1              50      1.121684  2 O  d -1       
+    12     -0.615944  1 O  py                42      0.615943  2 O  py         
+    22      0.289087  1 O  d  1              52      0.289087  2 O  d  1       
+    11      0.158744  1 O  px                41     -0.158744  2 O  px         
+     6     -0.113521  1 O  py                36      0.113521  2 O  py         
+
+ Vector   28  Occ=0.000000D+00  E= 2.354284D+00
+              MO Center=  1.3D-10,  3.4D-11, -8.8D-08, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      1.121684  1 O  d  1              52      1.121684  2 O  d  1       
+    11      0.615944  1 O  px                41     -0.615943  2 O  px         
+    20     -0.289087  1 O  d -1              50     -0.289087  2 O  d -1       
+    12      0.158744  1 O  py                42     -0.158744  2 O  py         
+     5      0.113521  1 O  px                35     -0.113521  2 O  px         
+
+ Vector   29  Occ=0.000000D+00  E= 3.603510D+00
+              MO Center=  8.0D-11, -8.8D-11,  7.7D-07, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.725449  1 O  py                39     -0.725447  2 O  py         
+     8      0.659636  1 O  px                38      0.659635  2 O  px         
+     6      0.635473  1 O  py                36      0.635472  2 O  py         
+     5     -0.577823  1 O  px                35     -0.577822  2 O  px         
+    12      0.264202  1 O  py                42      0.264202  2 O  py         
+
+ Vector   30  Occ=0.000000D+00  E= 3.603510D+00
+              MO Center= -1.1D-12,  4.1D-12,  7.7D-07, r^2= 9.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.725449  1 O  px                38      0.725447  2 O  px         
+     9      0.659636  1 O  py                39      0.659635  2 O  py         
+     5     -0.635473  1 O  px                35     -0.635472  2 O  px         
+     6     -0.577823  1 O  py                36     -0.577822  2 O  py         
+    11     -0.264202  1 O  px                41     -0.264202  2 O  px         
+
+ Vector   31  Occ=0.000000D+00  E= 3.740167D+00
+              MO Center= -3.0D-11,  3.2D-11,  1.2D-07, r^2= 9.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     -0.898801  1 O  pz                40      0.898800  2 O  pz         
+     7      0.837992  1 O  pz                37     -0.837992  2 O  pz         
+    13      0.459720  1 O  pz                43     -0.459721  2 O  pz         
+    27      0.187081  1 O  f  0              57     -0.187081  2 O  f  0       
+     4      0.077184  1 O  s                 34      0.077183  2 O  s          
+
+ Vector   32  Occ=0.000000D+00  E= 3.893067D+00
+              MO Center= -2.5D-11,  3.6D-11, -7.8D-07, r^2= 8.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.784655  1 O  px                38     -0.784656  2 O  px         
+     9      0.761501  1 O  py                39     -0.761502  2 O  py         
+     5     -0.608942  1 O  px                35      0.608942  2 O  px         
+     6     -0.590973  1 O  py                36      0.590974  2 O  py         
+    11     -0.350262  1 O  px                41      0.350263  2 O  px         
+
+ Vector   33  Occ=0.000000D+00  E= 3.893067D+00
+              MO Center= -3.9D-10,  4.1D-10, -7.8D-07, r^2= 8.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     -0.784655  1 O  py                39      0.784656  2 O  py         
+     8      0.761501  1 O  px                38     -0.761502  2 O  px         
+     6      0.608942  1 O  py                36     -0.608942  2 O  py         
+     5     -0.590973  1 O  px                35      0.590974  2 O  px         
+    12      0.350262  1 O  py                42     -0.350263  2 O  py         
+
+ Vector   34  Occ=0.000000D+00  E= 4.756993D+00
+              MO Center= -7.9D-12,  7.4D-12,  1.4D-07, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.660367  1 O  f -2              55     -0.660366  2 O  f -2       
+    19      0.094225  1 O  d -2              49      0.094225  2 O  d -2       
+
+ Vector   35  Occ=0.000000D+00  E= 4.756993D+00
+              MO Center=  9.9D-12, -9.5D-12,  1.4D-07, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.660367  1 O  f  2              59     -0.660366  2 O  f  2       
+    23      0.094225  1 O  d  2              53      0.094225  2 O  d  2       
+
+ Vector   36  Occ=0.000000D+00  E= 4.825011D+00
+              MO Center= -2.4D-11,  3.3D-11,  2.5D-08, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26      0.452392  1 O  f -1              56      0.452392  2 O  f -1       
+    28      0.398363  1 O  f  1              58      0.398363  2 O  f  1       
+    15     -0.175136  1 O  d -1              45      0.175136  2 O  d -1       
+    17     -0.154219  1 O  d  1              47      0.154219  2 O  d  1       
+     9     -0.142594  1 O  py                39     -0.142594  2 O  py         
+
+ Vector   37  Occ=0.000000D+00  E= 4.825011D+00
+              MO Center=  1.0D-11, -1.8D-11,  2.4D-08, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28      0.452392  1 O  f  1              58      0.452392  2 O  f  1       
+    26     -0.398363  1 O  f -1              56     -0.398363  2 O  f -1       
+    17     -0.175136  1 O  d  1              47      0.175136  2 O  d  1       
+    15      0.154219  1 O  d -1              45     -0.154219  2 O  d -1       
+     8      0.142594  1 O  px                38      0.142594  2 O  px         
+
+ Vector   38  Occ=0.000000D+00  E= 4.896503D+00
+              MO Center= -8.2D-12,  8.6D-12, -1.4D-07, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.333208  1 O  s                 34     -3.333208  2 O  s          
+    10     -2.110201  1 O  pz                40     -2.110201  2 O  pz         
+    13     -1.179565  1 O  pz                43     -1.179564  2 O  pz         
+    21      0.995823  1 O  d  0              51     -0.995823  2 O  d  0       
+     7      0.833919  1 O  pz                37      0.833919  2 O  pz         
+
+ Vector   39  Occ=0.000000D+00  E= 5.062511D+00
+              MO Center=  1.2D-10, -1.2D-10,  7.0D-08, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    27      0.497584  1 O  f  0              57     -0.497584  2 O  f  0       
+    16     -0.425967  1 O  d  0              46     -0.425967  2 O  d  0       
+    21      0.231498  1 O  d  0              51      0.231498  2 O  d  0       
+     7     -0.221161  1 O  pz                37      0.221161  2 O  pz         
+     2      0.208585  1 O  s                 32      0.208585  2 O  s          
+
+ Vector   40  Occ=0.000000D+00  E= 5.109636D+00
+              MO Center=  5.9D-13, -6.4D-13,  7.8D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.541849  1 O  f  3              60      0.541848  2 O  f  3       
+    24     -0.440589  1 O  f -3              54     -0.440588  2 O  f -3       
+
+ Vector   41  Occ=0.000000D+00  E= 5.109636D+00
+              MO Center=  1.1D-13, -1.3D-13,  7.9D-07, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.541849  1 O  f -3              54      0.541848  2 O  f -3       
+    30      0.440589  1 O  f  3              60      0.440588  2 O  f  3       
+
+ Vector   42  Occ=0.000000D+00  E= 5.360985D+00
+              MO Center= -8.7D-11,  9.3D-11, -7.8D-07, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    30      0.555675  1 O  f  3              60     -0.555676  2 O  f  3       
+    24     -0.451819  1 O  f -3              54      0.451820  2 O  f -3       
+
+ Vector   43  Occ=0.000000D+00  E= 5.360985D+00
+              MO Center= -1.2D-10,  1.2D-10, -7.9D-07, r^2= 8.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    24      0.555675  1 O  f -3              54     -0.555676  2 O  f -3       
+    30      0.451819  1 O  f  3              60     -0.451820  2 O  f  3       
+
+ Vector   44  Occ=0.000000D+00  E= 5.889242D+00
+              MO Center=  6.1D-11, -7.0D-11, -6.6D-08, r^2= 7.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    29      0.720360  1 O  f  2              59      0.720360  2 O  f  2       
+    18     -0.281444  1 O  d  2              48      0.281444  2 O  d  2       
+    23      0.038068  1 O  d  2              53     -0.038068  2 O  d  2       
+
+ Vector   45  Occ=0.000000D+00  E= 5.889242D+00
+              MO Center=  7.9D-11, -7.9D-11, -6.6D-08, r^2= 7.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    25      0.720360  1 O  f -2              55      0.720360  2 O  f -2       
+    14     -0.281444  1 O  d -2              44      0.281444  2 O  d -2       
+    19      0.038068  1 O  d -2              49     -0.038067  2 O  d -2       
+
+ Vector   46  Occ=0.000000D+00  E= 5.946782D+00
+              MO Center=  1.8D-10, -1.9D-10,  1.4D-07, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      3.877571  1 O  s                 34     -3.877570  2 O  s          
+    10     -1.923630  1 O  pz                40     -1.923630  2 O  pz         
+    13     -1.591890  1 O  pz                43     -1.591890  2 O  pz         
+    21      1.414977  1 O  d  0              51     -1.414976  2 O  d  0       
+    27     -0.781099  1 O  f  0              57     -0.781099  2 O  f  0       
+
+ Vector   47  Occ=0.000000D+00  E= 6.251058D+00
+              MO Center= -5.8D-11,  6.7D-11,  1.2D-06, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.817564  1 O  d  2              48      0.817563  2 O  d  2       
+    23     -0.372817  1 O  d  2              53     -0.372816  2 O  d  2       
+
+ Vector   48  Occ=0.000000D+00  E= 6.251058D+00
+              MO Center= -7.6D-11,  7.6D-11,  1.2D-06, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.817564  1 O  d -2              44      0.817563  2 O  d -2       
+    19     -0.372817  1 O  d -2              49     -0.372816  2 O  d -2       
+
+ Vector   49  Occ=0.000000D+00  E= 6.466893D+00
+              MO Center= -1.4D-09,  1.7D-09, -1.2D-06, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    18      0.785472  1 O  d  2              48     -0.785474  2 O  d  2       
+    23     -0.507791  1 O  d  2              53      0.507791  2 O  d  2       
+    29      0.306137  1 O  f  2              59      0.306137  2 O  f  2       
+
+ Vector   50  Occ=0.000000D+00  E= 6.466893D+00
+              MO Center= -3.6D-09,  3.6D-09, -1.2D-06, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.785472  1 O  d -2              44     -0.785474  2 O  d -2       
+    19     -0.507791  1 O  d -2              49      0.507791  2 O  d -2       
+    25      0.306137  1 O  f -2              55      0.306137  2 O  f -2       
+
+ Vector   51  Occ=0.000000D+00  E= 6.483122D+00
+              MO Center=  1.5D-09, -1.6D-09,  2.2D-06, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -0.595489  1 O  d  1              47     -0.595487  2 O  d  1       
+    15      0.585756  1 O  d -1              45      0.585754  2 O  d -1       
+    22      0.450634  1 O  d  1              52      0.450633  2 O  d  1       
+    20     -0.443269  1 O  d -1              50     -0.443268  2 O  d -1       
+    11      0.175023  1 O  px                41     -0.175023  2 O  px         
+
+ Vector   52  Occ=0.000000D+00  E= 6.483122D+00
+              MO Center=  3.4D-09, -3.7D-09,  2.1D-06, r^2= 7.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.595489  1 O  d -1              45      0.595487  2 O  d -1       
+    17      0.585756  1 O  d  1              47      0.585754  2 O  d  1       
+    20     -0.450634  1 O  d -1              50     -0.450633  2 O  d -1       
+    22     -0.443269  1 O  d  1              52     -0.443268  2 O  d  1       
+    12      0.175023  1 O  py                42     -0.175023  2 O  py         
+
+ Vector   53  Occ=0.000000D+00  E= 6.586997D+00
+              MO Center=  1.8D-11, -2.4D-11, -2.1D-06, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17     -0.580251  1 O  d  1              47      0.580254  2 O  d  1       
+    15      0.563088  1 O  d -1              45     -0.563091  2 O  d -1       
+    22      0.271533  1 O  d  1              52     -0.271535  2 O  d  1       
+    20     -0.263502  1 O  d -1              50      0.263503  2 O  d -1       
+    28     -0.152212  1 O  f  1              58     -0.152212  2 O  f  1       
+
+ Vector   54  Occ=0.000000D+00  E= 6.586997D+00
+              MO Center=  2.4D-10, -2.5D-10, -2.1D-06, r^2= 7.5D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    15      0.580251  1 O  d -1              45     -0.580254  2 O  d -1       
+    17      0.563088  1 O  d  1              47     -0.563091  2 O  d  1       
+    20     -0.271533  1 O  d -1              50      0.271535  2 O  d -1       
+    22     -0.263502  1 O  d  1              52      0.263503  2 O  d  1       
+    26      0.152212  1 O  f -1              56      0.152212  2 O  f -1       
+
+ Vector   55  Occ=0.000000D+00  E= 6.842452D+00
+              MO Center=  8.2D-11, -8.7D-11,  2.3D-07, r^2= 6.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.798239  1 O  s                 32     -0.798238  2 O  s          
+    16     -0.719542  1 O  d  0              46      0.719542  2 O  d  0       
+     3     -0.653697  1 O  s                 33      0.653695  2 O  s          
+     1      0.646189  1 O  s                 31     -0.646188  2 O  s          
+     4     -0.473049  1 O  s                 34      0.473049  2 O  s          
+
+ Vector   56  Occ=0.000000D+00  E= 7.167091D+00
+              MO Center=  7.3D-11, -7.7D-11, -2.8D-07, r^2= 8.2D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.756591  1 O  s                 32      1.756592  2 O  s          
+     3     -1.579376  1 O  s                 33     -1.579376  2 O  s          
+     1      1.441981  1 O  s                 31      1.441981  2 O  s          
+     4     -0.639802  1 O  s                 34     -0.639802  2 O  s          
+    16     -0.278277  1 O  d  0              46     -0.278277  2 O  d  0       
+
+ Vector   57  Occ=0.000000D+00  E= 7.378325D+00
+              MO Center= -2.0D-10,  2.4D-10, -1.4D-07, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    26     -0.775027  1 O  f -1              56      0.775027  2 O  f -1       
+    20      0.729690  1 O  d -1              50      0.729690  2 O  d -1       
+    28     -0.639753  1 O  f  1              58      0.639754  2 O  f  1       
+    22      0.602330  1 O  d  1              52      0.602330  2 O  d  1       
+     9     -0.507222  1 O  py                39      0.507222  2 O  py         
+
+ Vector   58  Occ=0.000000D+00  E= 7.378325D+00
+              MO Center= -1.8D-11, -1.0D-11, -1.4D-07, r^2= 9.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    28     -0.775027  1 O  f  1              58      0.775027  2 O  f  1       
+    22      0.729690  1 O  d  1              52      0.729690  2 O  d  1       
+    26      0.639753  1 O  f -1              56     -0.639754  2 O  f -1       
+    20     -0.602330  1 O  d -1              50     -0.602330  2 O  d -1       
+     8      0.507222  1 O  px                38     -0.507222  2 O  px         
+
+ Vector   59  Occ=0.000000D+00  E= 7.751014D+00
+              MO Center= -3.6D-10,  3.8D-10, -2.0D-07, r^2= 9.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.409359  1 O  s                 32      1.409359  2 O  s          
+     1      0.929828  1 O  s                 31      0.929828  2 O  s          
+    21     -0.800857  1 O  d  0              51     -0.800858  2 O  d  0       
+    16      0.778088  1 O  d  0              46      0.778088  2 O  d  0       
+     3     -0.597018  1 O  s                 33     -0.597018  2 O  s          
+
+ Vector   60  Occ=0.000000D+00  E= 1.247844D+01
+              MO Center= -1.8D-14,  1.7D-14, -2.9D-08, r^2= 6.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      3.447789  1 O  s                 32     -3.447790  2 O  s          
+    10     -2.949823  1 O  pz                40     -2.949823  2 O  pz         
+     1      2.298230  1 O  s                 31     -2.298230  2 O  s          
+     3     -2.013460  1 O  s                 33      2.013460  2 O  s          
+    21      1.562757  1 O  d  0              51     -1.562757  2 O  d  0       
+
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      2      1      3      4      6      7      5      8      9     10
+ overlap   1.000  1.000  1.000  1.000  0.999  0.999  1.000  0.710  0.710  0.997
+
+
+   alpha     11     12     13     14     15     16     17     18     19     20
+    beta     11     12     13     14     15     16     17     18     19     20
+ overlap   0.979  0.979  0.998  0.999  0.996  0.996  0.999  1.000  1.000  1.000
+
+
+   alpha     21     22     23     24     25     26     27     28     29     30
+    beta     21     22     23     24     25     26     27     28     29     30
+ overlap   0.981  0.981  1.000  1.000  1.000  1.000  0.998  0.998  1.000  1.000
+
+
+   alpha     31     32     33     34     35     36     37     38     39     40
+    beta     31     32     33     34     35     36     37     38     39     41
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     41     42     43     44     45     46     47     48     49     50
+    beta     40     43     42     44     45     46     47     48     49     50
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     51     52     53     54     55     56     57     58     59     60
+    beta     51     52     53     54     55     56     57     58     59     60
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  0.999  0.999  1.000  1.000
+
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =      2.0058 (Exact =     2.0000)
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          41.237555042441           0.000000000000           0.000000000000
+           0.000000000000          41.237555042441           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -9.000000     -7.000000     16.000000
+
+     1   1 0 0     -0.000000      0.000000     -0.000000      0.000000
+     1   0 1 0      0.000000     -0.000000      0.000000      0.000000
+     1   0 0 1     -0.000001     -0.000000     -0.000001      0.000000
+
+     2   2 0 0     -7.611441     -4.435502     -3.175939      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -7.611441     -4.435502     -3.175939      0.000000
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -8.092080    -16.324921    -12.392498     20.625339
+
+ Line search: 
+     step= 1.00 grad=-3.7D-07 hess= 1.8D-07 energy=   -147.994423 mode=accept  
+ new step= 1.00                   predicted energy=   -147.994423
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+          --------
+          Step   2
+          --------
+
+
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000     0.60081632
+    2 O                    8.0000     0.00000000     0.00000000    -0.60081632
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+
+
+ Effective nuclear repulsion energy (a.u.)      28.1844407926
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+  int_init: cando_txs set to always be  F
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ O                          cc-pVTZ                 10       30   4s3p2d1f
+
+
+
+  The DFT is already converged 
+
+         Total DFT energy =   -147.994422624877
+
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    16
+           Alpha electrons :     9
+            Beta electrons :     7
+          Charge           :     0
+          Spin multiplicity:     3
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    60
+                     number of shells:    20
+          A Charge density fitting basis will be used.
+          CD basis - number of functions:    88
+                     number of shells:    28
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_lb07  1.000
+
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.50
+           Short-Range HF  :     F
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60       49           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    98
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                            NWChem DFT Gradient Module
+                            --------------------------
+
+
+
+  charge          =   0.00
+  wavefunction    = open shell
+
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.000000   0.000000   1.135378   -0.000000   0.000000  -0.000035
+   2 O       0.000000   0.000000  -1.135378    0.000000  -0.000000   0.000035
+
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       9.00   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       9.06   |
+                 ----------------------------------------
+  no constraints, skipping    0.0000000000000000     
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2    -147.99442262 -1.8D-07  0.00003  0.00003  0.00018  0.00031     61.5
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.20163   -0.00003
+
+
+      ----------------------
+      Optimization converged
+      ----------------------
+
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2    -147.99442262 -1.8D-07  0.00003  0.00003  0.00018  0.00031     61.5
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.20163   -0.00003
+
+
+
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000     0.60081632
+    2 O                    8.0000     0.00000000     0.00000000    -0.60081632
+
+      Atomic Mass 
+      ----------- 
+
+      O                 15.994910
+
+
+ Effective nuclear repulsion energy (a.u.)      28.1844407926
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+
+                Final and change from initial internal coordinates
+                --------------------------------------------------
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value       Change
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       1.20163    0.00030
+
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 O                |   1 O                |     2.27076  |     1.20163
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          1
+ ==============================================================================
+
+
+
+
+ Task  times  cpu:       42.3s     wall:       42.5s
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls:  582      582     6.11e+04 1.14e+04 3765        0        0     1361     
+number of processes/call -1.56e+04 -1.21e+05 8.52e+04 0.00e+00 0.00e+00
+bytes total:             8.75e+07 1.54e+07 3.38e+07 0.00e+00 0.00e+00 5.44e+03
+bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 1872000 bytes
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        26	        61
+	current total bytes		         0	         0
+	maximum total bytes		   1677948	  22512532
+	maximum total K-bytes		      1678	     22513
+	maximum total M-bytes		         2	        23
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       61.3s     wall:       61.5s
diff --git a/QA/tests/libxc_rscan/libxc_rscan.nw b/QA/tests/libxc_rscan/libxc_rscan.nw
new file mode 100644
index 00000000000..7a6be2b2c3d
--- /dev/null
+++ b/QA/tests/libxc_rscan/libxc_rscan.nw
@@ -0,0 +1,21 @@
+start c2h4_rscan_libxc
+geometry 
+c 	0.0000 	0.0000 	0.6695
+c 	0.0000 	0.0000 -0.6695
+h 	0.0000 	0.9289 	1.2321
+h 	0.0000 -0.9289 	1.2321
+h 	0.0000 	0.9289 -1.2321
+h 	0.0000 -0.9289 -1.2321
+ symmetry d2h
+end  
+basis spherical  
+ * library aug-cc-pvdz
+end  
+dft  
+ xc mgga_c_rscan 1.0 mgga_x_rscan 1.0
+end  
+task dft
+dft
+ grid xfine
+end
+task dft
diff --git a/QA/tests/libxc_rscan/libxc_rscan.out b/QA/tests/libxc_rscan/libxc_rscan.out
new file mode 100644
index 00000000000..4610917d275
--- /dev/null
+++ b/QA/tests/libxc_rscan/libxc_rscan.out
@@ -0,0 +1,2396 @@
+ argument  1 = dft_rscan.nw
+                                         
+                                         
+ 
+ 
+              Northwest Computational Chemistry Package (NWChem) 6.8
+              ------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2018
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = ubuntu-SVT13115FLS
+    program         = /home/dmejiar/Software/nwchemgit/bin/LINUX64/nwchem
+    date            = Mon Aug 19 14:32:35 2019
+
+    compiled        = Mon_Aug_19_14:20:20_2019
+    source          = /home/dmejiar/Software/nwchemgit
+    nwchem branch   = Development
+    nwchem revision = nwchem_on_git-1002-gb8ef5a23b
+    ga revision     = 5.7.0
+    use scalapack   = F
+    input           = dft_rscan.nw
+    prefix          = c2h4_pbe.
+    data base       = ./c2h4_pbe.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   13107200 doubles =    100.0 Mbytes
+    stack    =   13107197 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ Turning off AUTOSYM since
+ SYMMETRY directive was detected!
+ 
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                             Geometry "geometry" -> ""
+                             -------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 C                    6.0000     0.00000000     0.00000000     0.66950000
+    2 C                    6.0000     0.00000000     0.00000000    -0.66950000
+    3 H                    1.0000     0.00000000     0.92890000     1.23210000
+    4 H                    1.0000     0.00000000    -0.92890000     1.23210000
+    5 H                    1.0000     0.00000000     0.92890000    -1.23210000
+    6 H                    1.0000     0.00000000    -0.92890000    -1.23210000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      C                 12.000000
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      33.2650928750
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             D2h       
+ Group number             26
+ Group order               8
+ No. of unique centers     2
+ 
+      Symmetry unique atoms
+ 
+     1    3
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.33900
+    2 Stretch                  1     3                       1.08599
+    3 Stretch                  1     4                       1.08599
+    4 Stretch                  2     5                       1.08599
+    5 Stretch                  2     6                       1.08599
+    6 Bend                     1     2     5               121.20172
+    7 Bend                     1     2     6               121.20172
+    8 Bend                     2     1     3               121.20172
+    9 Bend                     2     1     4               121.20172
+   10 Bend                     3     1     4               117.59656
+   11 Bend                     5     2     6               117.59656
+   12 Torsion                  3     1     2     5           0.00000
+   13 Torsion                  3     1     2     6         180.00000
+   14 Torsion                  4     1     2     5         180.00000
+   15 Torsion                  4     1     2     6           0.00000
+ 
+ 
+            XYZ format geometry
+            -------------------
+     6
+ geometry
+ C                     0.00000000     0.00000000     0.66950000
+ C                     0.00000000     0.00000000    -0.66950000
+ H                     0.00000000     0.92890000     1.23210000
+ H                     0.00000000    -0.92890000     1.23210000
+ H                     0.00000000     0.92890000    -1.23210000
+ H                     0.00000000    -0.92890000    -1.23210000
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 C                |   1 C                |     2.53034  |     1.33900
+    3 H                |   1 C                |     2.05222  |     1.08599
+    4 H                |   1 C                |     2.05222  |     1.08599
+    5 H                |   2 C                |     2.05222  |     1.08599
+    6 H                |   2 C                |     2.05222  |     1.08599
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          5
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 C                |   1 C                |   3 H                |   121.20
+    2 C                |   1 C                |   4 H                |   121.20
+    3 H                |   1 C                |   4 H                |   117.60
+    1 C                |   2 C                |   5 H                |   121.20
+    1 C                |   2 C                |   6 H                |   121.20
+    5 H                |   2 C                |   6 H                |   117.60
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          6
+ ==============================================================================
+
+
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                        aug-cc-pvdz                 on all atoms 
+
+
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  C (Carbon)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  6.66500000E+03  0.000692
+  1 S  1.00000000E+03  0.005329
+  1 S  2.28000000E+02  0.027077
+  1 S  6.47100000E+01  0.101718
+  1 S  2.10600000E+01  0.274740
+  1 S  7.49500000E+00  0.448564
+  1 S  2.79700000E+00  0.285074
+  1 S  5.21500000E-01  0.015204
+ 
+  2 S  6.66500000E+03 -0.000146
+  2 S  1.00000000E+03 -0.001154
+  2 S  2.28000000E+02 -0.005725
+  2 S  6.47100000E+01 -0.023312
+  2 S  2.10600000E+01 -0.063955
+  2 S  7.49500000E+00 -0.149981
+  2 S  2.79700000E+00 -0.127262
+  2 S  5.21500000E-01  0.544529
+ 
+  3 S  1.59600000E-01  1.000000
+ 
+  4 S  4.69000000E-02  1.000000
+ 
+  5 P  9.43900000E+00  0.038109
+  5 P  2.00200000E+00  0.209480
+  5 P  5.45600000E-01  0.508557
+ 
+  6 P  1.51700000E-01  1.000000
+ 
+  7 P  4.04100000E-02  1.000000
+ 
+  8 D  5.50000000E-01  1.000000
+ 
+  9 D  1.51000000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+ 
+  2 S  1.22000000E-01  1.000000
+ 
+  3 S  2.97400000E-02  1.000000
+ 
+  4 P  7.27000000E-01  1.000000
+ 
+  5 P  1.41000000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        ag         18
+        au          4
+        b1g         4
+        b1u        18
+        b2g         7
+        b2u        12
+        b3g        12
+        b3u         7
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    16
+           Alpha electrons :     8
+            Beta electrons :     8
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          AO basis - number of functions:    82
+                     number of shells:    38
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                        rSCAN Method XC Functional
+                 rSCAN metaGGA Exchange Functional  1.000          
+                       rSCAN Correlation Potential  1.000          
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70       49          12.0       434
+          H                   0.35       45          14.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    94
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:         -77.33138240
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -78.441520
+ 1-e energy   =    -167.752829
+ 2-e energy   =      56.046216
+ HOMO         =      -0.345674
+ LUMO         =      -0.010774
+ 
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 ag          2 au          3 b1g         4 b1u         5 b2g     
+     6 b2u         7 b3g         8 b3u     
+ 
+  Orbital symmetries:
+ 
+     1 ag          2 b1u         3 ag          4 b1u         5 b2u     
+     6 ag          7 b3g         8 b3u         9 b2g        10 ag      
+    11 b1u        12 b2u        13 b3g        14 b3u        15 ag      
+    16 b1u        17 b2g        18 ag      
+ 
+   Time after variat. SCF:      0.4
+   Time prior to 1st pass:      0.4
+
+ Integral file          = ./c2h4_pbe.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     31        Max. records in file   =  69575
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 8.755D+04 #integrals = 9.248D+05 #direct =  0.0% #cached =100.0%
+
+
+ Grid_pts file          = ./c2h4_pbe.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     16        Max. recs in file   =    371042
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       10.87            10867704
+          Stack Space remaining (MW):       13.11            13106596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -78.5528074177 -1.12D+02  1.47D-02  1.44D-01     1.0
+ d= 0,ls=0.0,diis     2    -78.5664339083 -1.36D-02  2.49D-03  9.24D-03     1.2
+ d= 0,ls=0.0,diis     3    -78.5670527196 -6.19D-04  9.77D-04  4.71D-03     1.3
+ d= 0,ls=0.0,diis     4    -78.5676875452 -6.35D-04  2.31D-04  1.30D-04     1.5
+ d= 0,ls=0.0,diis     5    -78.5677068342 -1.93D-05  9.81D-06  4.25D-07     1.7
+ d= 0,ls=0.0,diis     6    -78.5677068930 -5.89D-08  1.15D-06  7.88D-10     1.8
+
+
+         Total DFT energy =      -78.567706893043
+      One electron energy =     -170.040566549278
+           Coulomb energy =       70.465133038109
+    Exchange-Corr. energy =      -12.257366256826
+ Nuclear repulsion energy =       33.265092874952
+
+ Numeric. integr. density =       16.000003202566
+
+     Total iterative time =      1.4s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     ag                3.0          3.0
+                     au                0.0          0.0
+                     b1g               0.0          0.0
+                     b1u               2.0          2.0
+                     b2g               0.0          0.0
+                     b2u               1.0          1.0
+                     b3g               1.0          1.0
+                     b3u               1.0          1.0
+ 
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.005069D+01  Symmetry=ag
+              MO Center= -4.7D-21, -2.6D-17, -2.6D-13, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.713166  1 C  s                 24      0.713166  2 C  s          
+     3     -0.032686  1 C  s                 26     -0.032686  2 C  s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.005002D+01  Symmetry=b1u
+              MO Center=  1.9D-32, -3.0D-20,  2.6D-13, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.714094  1 C  s                 24     -0.714094  2 C  s          
+     3     -0.070422  1 C  s                 26      0.070422  2 C  s          
+     4     -0.035799  1 C  s                 27      0.035799  2 C  s          
+    10      0.025831  1 C  pz                33      0.025831  2 C  pz         
+ 
+ Vector    3  Occ=2.000000D+00  E=-7.305636D-01  Symmetry=ag
+              MO Center= -4.4D-17, -2.8D-16,  2.4D-15, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.302219  1 C  s                 25      0.302219  2 C  s          
+     3      0.152429  1 C  s                 26      0.152429  2 C  s          
+    47      0.113220  3 H  s                 56      0.113220  4 H  s          
+    65      0.113220  5 H  s                 74      0.113220  6 H  s          
+     7     -0.106971  1 C  pz                30      0.106971  2 C  pz         
+ 
+ Vector    4  Occ=2.000000D+00  E=-5.516899D-01  Symmetry=b1u
+              MO Center=  1.2D-30, -1.8D-17, -2.6D-15, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.436463  1 C  s                 26     -0.436463  2 C  s          
+     4     -0.337337  1 C  s                 27      0.337337  2 C  s          
+    10     -0.253041  1 C  pz                33     -0.253041  2 C  pz         
+     2      0.247890  1 C  s                 25     -0.247890  2 C  s          
+    48      0.206910  3 H  s                 57      0.206910  4 H  s          
+ 
+ Vector    5  Occ=2.000000D+00  E=-4.403865D-01  Symmetry=b2u
+              MO Center=  4.4D-19, -7.4D-16,  3.1D-15, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.328360  1 C  py                29      0.328360  2 C  py         
+    47      0.216981  3 H  s                 56     -0.216981  4 H  s          
+    65      0.216981  5 H  s                 74     -0.216981  6 H  s          
+    48      0.208423  3 H  s                 57     -0.208423  4 H  s          
+    66      0.208423  5 H  s                 75     -0.208423  6 H  s          
+ 
+ Vector    6  Occ=2.000000D+00  E=-3.877421D-01  Symmetry=ag
+              MO Center=  8.6D-32, -2.0D-17, -2.8D-16, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.417515  1 C  pz                30     -0.417515  2 C  pz         
+    47      0.173747  3 H  s                 56      0.173747  4 H  s          
+    65      0.173747  5 H  s                 74      0.173747  6 H  s          
+     3     -0.167529  1 C  s                 26     -0.167529  2 C  s          
+    48      0.149173  3 H  s                 57      0.149173  4 H  s          
+ 
+ Vector    7  Occ=2.000000D+00  E=-3.271884D-01  Symmetry=b3g
+              MO Center=  4.0D-31,  8.7D-19, -3.2D-15, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.444288  3 H  s                 57     -0.444288  4 H  s          
+    66     -0.444288  5 H  s                 75      0.444288  6 H  s          
+     6      0.304361  1 C  py                29     -0.304361  2 C  py         
+    47      0.271470  3 H  s                 56     -0.271470  4 H  s          
+    65     -0.271470  5 H  s                 74      0.271470  6 H  s          
+ 
+ Vector    8  Occ=2.000000D+00  E=-2.563161D-01  Symmetry=b3u
+              MO Center= -2.6D-17, -4.6D-16, -1.2D-15, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.408486  1 C  px                28      0.408486  2 C  px         
+     8      0.245202  1 C  px                31      0.245202  2 C  px         
+    11      0.027401  1 C  px                34      0.027401  2 C  px         
+ 
+ Vector    9  Occ=0.000000D+00  E=-3.425102D-02  Symmetry=b2g
+              MO Center= -3.1D-15, -2.3D-16,  1.2D-15, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.420837  1 C  px                28     -0.420837  2 C  px         
+    11      0.412828  1 C  px                34     -0.412828  2 C  px         
+     8      0.393397  1 C  px                31     -0.393397  2 C  px         
+    53      0.035540  3 H  px                62      0.035540  4 H  px         
+    71     -0.035540  5 H  px                80     -0.035540  6 H  px         
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.328444D-03  Symmetry=ag
+              MO Center=  2.1D-16,  3.6D-16,  1.5D-15, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      1.160548  1 C  s                 27      1.160548  2 C  s          
+    49     -0.700715  3 H  s                 58     -0.700715  4 H  s          
+    67     -0.700715  5 H  s                 76     -0.700715  6 H  s          
+     3      0.389091  1 C  s                 26      0.389091  2 C  s          
+    48     -0.325883  3 H  s                 57     -0.325883  4 H  s          
+ 
+ Vector   11  Occ=0.000000D+00  E= 2.478168D-02  Symmetry=b1u
+              MO Center=  1.1D-15, -7.4D-16,  9.0D-16, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.622906  3 H  s                 58      1.622906  4 H  s          
+    67     -1.622906  5 H  s                 76     -1.622906  6 H  s          
+    13     -0.821044  1 C  pz                36     -0.821044  2 C  pz         
+     3     -0.374165  1 C  s                 26      0.374165  2 C  s          
+    48      0.353371  3 H  s                 57      0.353371  4 H  s          
+ 
+ Vector   12  Occ=0.000000D+00  E= 2.651416D-02  Symmetry=b2u
+              MO Center= -1.9D-16, -6.7D-14, -1.9D-15, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.880809  3 H  s                 58     -1.880809  4 H  s          
+    67      1.880809  5 H  s                 76     -1.880809  6 H  s          
+    12     -0.687227  1 C  py                35     -0.687227  2 C  py         
+    48      0.381331  3 H  s                 57     -0.381331  4 H  s          
+    66      0.381331  5 H  s                 75     -0.381331  6 H  s          
+ 
+ Vector   13  Occ=0.000000D+00  E= 5.803036D-02  Symmetry=b3g
+              MO Center= -8.3D-31, -2.0D-14,  2.2D-14, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      5.435928  3 H  s                 58     -5.435928  4 H  s          
+    67     -5.435928  5 H  s                 76      5.435928  6 H  s          
+    12     -3.504365  1 C  py                35      3.504365  2 C  py         
+    48      0.836335  3 H  s                 57     -0.836335  4 H  s          
+    66     -0.836335  5 H  s                 75      0.836335  6 H  s          
+ 
+ Vector   14  Occ=0.000000D+00  E= 7.144369D-02  Symmetry=b3u
+              MO Center=  6.8D-16, -5.2D-16,  7.8D-15, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.618002  1 C  px                34      0.618002  2 C  px         
+     5     -0.151751  1 C  px                28     -0.151751  2 C  px         
+     8     -0.149603  1 C  px                31     -0.149603  2 C  px         
+    53     -0.053477  3 H  px                62     -0.053477  4 H  px         
+    71     -0.053477  5 H  px                80     -0.053477  6 H  px         
+ 
+ Vector   15  Occ=0.000000D+00  E= 8.553045D-02  Symmetry=ag
+              MO Center=  2.2D-15,  2.3D-15, -5.0D-16, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.735299  1 C  pz                36     -1.735299  2 C  pz         
+     4      0.530865  1 C  s                 27      0.530865  2 C  s          
+     3      0.145447  1 C  s                 26      0.145447  2 C  s          
+    49     -0.131922  3 H  s                 58     -0.131922  4 H  s          
+    67     -0.131922  5 H  s                 76     -0.131922  6 H  s          
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.120651D-01  Symmetry=b1u
+              MO Center=  4.6D-17,  7.1D-14, -1.5D-13, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     15.763869  1 C  s                 27    -15.763869  2 C  s          
+    13     -8.258010  1 C  pz                36     -8.258010  2 C  pz         
+    49      4.722762  3 H  s                 58      4.722762  4 H  s          
+    67     -4.722762  5 H  s                 76     -4.722762  6 H  s          
+    10     -1.072778  1 C  pz                33     -1.072778  2 C  pz         
+ 
+ Vector   17  Occ=0.000000D+00  E= 1.183654D-01  Symmetry=b2g
+              MO Center=  5.0D-29,  3.5D-18, -6.4D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      2.322455  1 C  px                34     -2.322455  2 C  px         
+     5     -0.210616  1 C  px                28      0.210616  2 C  px         
+     8     -0.164679  1 C  px                31      0.164679  2 C  px         
+    53     -0.112924  3 H  px                62     -0.112924  4 H  px         
+    71      0.112924  5 H  px                80      0.112924  6 H  px         
+ 
+ Vector   18  Occ=0.000000D+00  E= 1.201562D-01  Symmetry=b2u
+              MO Center= -2.7D-31, -9.6D-15,  4.1D-16, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      3.372842  3 H  s                 58     -3.372842  4 H  s          
+    67      3.372842  5 H  s                 76     -3.372842  6 H  s          
+    12     -2.268642  1 C  py                35     -2.268642  2 C  py         
+    48      1.238165  3 H  s                 57     -1.238165  4 H  s          
+    66      1.238165  5 H  s                 75     -1.238165  6 H  s          
+ 
+ Vector   19  Occ=0.000000D+00  E= 1.238140D-01  Symmetry=ag
+              MO Center= -2.2D-19,  4.4D-14,  1.7D-13, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.317500  1 C  s                 27      4.317500  2 C  s          
+    49     -1.396616  3 H  s                 58     -1.396616  4 H  s          
+    67     -1.396616  5 H  s                 76     -1.396616  6 H  s          
+    48     -1.324468  3 H  s                 57     -1.324468  4 H  s          
+    66     -1.324468  5 H  s                 75     -1.324468  6 H  s          
+ 
+ Vector   20  Occ=0.000000D+00  E= 1.368744D-01  Symmetry=ag
+              MO Center= -3.2D-15, -9.3D-15, -2.2D-14, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.021526  1 C  s                 27      2.021526  2 C  s          
+    48     -1.609946  3 H  s                 57     -1.609946  4 H  s          
+    66     -1.609946  5 H  s                 75     -1.609946  6 H  s          
+     3      1.357241  1 C  s                 26      1.357241  2 C  s          
+    55      0.398396  3 H  pz                64      0.398396  4 H  pz         
+ 
+ Vector   21  Occ=0.000000D+00  E= 1.604040D-01  Symmetry=b3g
+              MO Center=  2.4D-28,  1.2D-13, -1.8D-14, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      8.780030  1 C  py                35     -8.780030  2 C  py         
+    49     -7.579773  3 H  s                 58      7.579773  4 H  s          
+    67      7.579773  5 H  s                 76     -7.579773  6 H  s          
+    48     -2.332641  3 H  s                 57      2.332641  4 H  s          
+    66      2.332641  5 H  s                 75     -2.332641  6 H  s          
+ 
+ Vector   22  Occ=0.000000D+00  E= 1.610481D-01  Symmetry=b1u
+              MO Center=  3.3D-18,  1.2D-15, -1.8D-13, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     27.048250  1 C  s                 27    -27.048250  2 C  s          
+    13     -8.232783  1 C  pz                36     -8.232783  2 C  pz         
+    48     -1.921381  3 H  s                 49      1.916811  3 H  s          
+    57     -1.921381  4 H  s                 58      1.916811  4 H  s          
+    66      1.921381  5 H  s                 67     -1.916811  5 H  s          
+ 
+ Vector   23  Occ=0.000000D+00  E= 1.732253D-01  Symmetry=b2u
+              MO Center=  4.5D-29,  2.5D-14,  2.2D-14, r^2= 7.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -1.781597  3 H  s                 57      1.781597  4 H  s          
+    66     -1.781597  5 H  s                 75      1.781597  6 H  s          
+    49     -1.754847  3 H  s                 58      1.754847  4 H  s          
+    67     -1.754847  5 H  s                 76      1.754847  6 H  s          
+    12      1.709472  1 C  py                35      1.709472  2 C  py         
+ 
+ Vector   24  Occ=0.000000D+00  E= 2.218847D-01  Symmetry=b1g
+              MO Center= -6.8D-17, -1.0D-14,  1.4D-14, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53      0.538750  3 H  px                62     -0.538750  4 H  px         
+    71      0.538750  5 H  px                80     -0.538750  6 H  px         
+    14      0.048811  1 C  d -2              37      0.048811  2 C  d -2       
+    19      0.033225  1 C  d -2              42      0.033225  2 C  d -2       
+ 
+ Vector   25  Occ=0.000000D+00  E= 2.276757D-01  Symmetry=b1u
+              MO Center=  1.2D-15, -3.8D-14,  2.3D-13, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     28.094161  1 C  s                 27    -28.094161  2 C  s          
+    13     -6.695049  1 C  pz                36     -6.695049  2 C  pz         
+    10      4.547429  1 C  pz                33      4.547429  2 C  pz         
+    48     -4.389881  3 H  s                 57     -4.389881  4 H  s          
+    66      4.389881  5 H  s                 75      4.389881  6 H  s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 2.987120D-01  Symmetry=b1u
+              MO Center= -1.1D-15,  2.5D-13,  1.9D-12, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     12.139068  1 C  s                 27    -12.139068  2 C  s          
+    13     -6.072639  1 C  pz                36     -6.072639  2 C  pz         
+    10     -3.345359  1 C  pz                33     -3.345359  2 C  pz         
+    49      2.786563  3 H  s                 58      2.786563  4 H  s          
+    67     -2.786563  5 H  s                 76     -2.786563  6 H  s          
+ 
+ Vector   27  Occ=0.000000D+00  E= 3.074453D-01  Symmetry=ag
+              MO Center= -9.0D-17, -5.6D-17, -2.3D-12, r^2= 9.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.841699  1 C  pz                36     -1.841699  2 C  pz         
+     4      0.883905  1 C  s                 27      0.883905  2 C  s          
+    55     -0.864875  3 H  pz                64     -0.864875  4 H  pz         
+    73      0.864875  5 H  pz                82      0.864875  6 H  pz         
+    10      0.543236  1 C  pz                33     -0.543236  2 C  pz         
+ 
+ Vector   28  Occ=0.000000D+00  E= 3.170940D-01  Symmetry=au
+              MO Center= -5.0D-28, -3.9D-31, -1.5D-14, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53      1.151320  3 H  px                62     -1.151320  4 H  px         
+    71     -1.151320  5 H  px                80      1.151320  6 H  px         
+    19     -0.741452  1 C  d -2              42      0.741452  2 C  d -2       
+    14      0.057332  1 C  d -2              37     -0.057332  2 C  d -2       
+ 
+ Vector   29  Occ=0.000000D+00  E= 3.424793D-01  Symmetry=b3u
+              MO Center= -5.5D-17,  2.6D-15, -5.6D-17, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53      0.857680  3 H  px                62      0.857680  4 H  px         
+    71      0.857680  5 H  px                80      0.857680  6 H  px         
+     8     -0.635683  1 C  px                31     -0.635683  2 C  px         
+    11     -0.441652  1 C  px                34     -0.441652  2 C  px         
+     5     -0.154407  1 C  px                28     -0.154407  2 C  px         
+ 
+ Vector   30  Occ=0.000000D+00  E= 3.478295D-01  Symmetry=b3g
+              MO Center=  2.0D-16, -3.6D-13,  6.3D-13, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      8.843192  1 C  py                35     -8.843192  2 C  py         
+    49     -5.738829  3 H  s                 58      5.738829  4 H  s          
+    67      5.738829  5 H  s                 76     -5.738829  6 H  s          
+    48     -3.969484  3 H  s                 57      3.969484  4 H  s          
+    66      3.969484  5 H  s                 75     -3.969484  6 H  s          
+ 
+ Vector   31  Occ=0.000000D+00  E= 3.738784D-01  Symmetry=b2u
+              MO Center= -2.7D-16, -4.0D-13, -8.2D-13, r^2= 8.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      2.939791  3 H  s                 57     -2.939791  4 H  s          
+    66      2.939791  5 H  s                 75     -2.939791  6 H  s          
+    49      2.506572  3 H  s                 58     -2.506572  4 H  s          
+    67      2.506572  5 H  s                 76     -2.506572  6 H  s          
+    12     -2.447690  1 C  py                35     -2.447690  2 C  py         
+ 
+ Vector   32  Occ=0.000000D+00  E= 4.283184D-01  Symmetry=ag
+              MO Center= -7.6D-16, -2.7D-13,  6.6D-13, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.021277  1 C  s                 27      5.021277  2 C  s          
+     3      4.414086  1 C  s                 26      4.414086  2 C  s          
+    48     -4.352486  3 H  s                 57     -4.352486  4 H  s          
+    66     -4.352486  5 H  s                 75     -4.352486  6 H  s          
+    10      1.434838  1 C  pz                33     -1.434838  2 C  pz         
+ 
+ Vector   33  Occ=0.000000D+00  E= 4.314034D-01  Symmetry=b2g
+              MO Center= -2.9D-15,  4.3D-15, -2.1D-15, r^2= 7.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.579800  1 C  px                34     -1.579800  2 C  px         
+     8      1.542113  1 C  px                31     -1.542113  2 C  px         
+    53     -1.057380  3 H  px                62     -1.057380  4 H  px         
+    71      1.057380  5 H  px                80      1.057380  6 H  px         
+     5      0.322336  1 C  px                28     -0.322336  2 C  px         
+ 
+ Vector   34  Occ=0.000000D+00  E= 4.535279D-01  Symmetry=b3g
+              MO Center= -1.6D-16, -5.7D-13,  4.2D-12, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      3.147966  1 C  py                32     -3.147966  2 C  py         
+    20     -2.780398  1 C  d -1              43     -2.780398  2 C  d -1       
+    48      1.402653  3 H  s                 57     -1.402653  4 H  s          
+    66     -1.402653  5 H  s                 75      1.402653  6 H  s          
+    55      1.319045  3 H  pz                64     -1.319045  4 H  pz         
+ 
+ Vector   35  Occ=0.000000D+00  E= 4.635199D-01  Symmetry=b2u
+              MO Center=  6.1D-16,  8.1D-13, -3.6D-12, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      5.118458  3 H  s                 57     -5.118458  4 H  s          
+    66      5.118458  5 H  s                 75     -5.118458  6 H  s          
+     9     -2.957998  1 C  py                32     -2.957998  2 C  py         
+    20     -1.562140  1 C  d -1              43      1.562140  2 C  d -1       
+    54     -1.418035  3 H  py                63     -1.418035  4 H  py         
+ 
+ Vector   36  Occ=0.000000D+00  E= 4.879896D-01  Symmetry=b3u
+              MO Center=  1.5D-15,  3.2D-15, -1.3D-13, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.189516  1 C  px                31      1.189516  2 C  px         
+    22     -1.126819  1 C  d  1              45      1.126819  2 C  d  1       
+    53     -0.804657  3 H  px                62     -0.804657  4 H  px         
+    71     -0.804657  5 H  px                80     -0.804657  6 H  px         
+    11      0.184266  1 C  px                34      0.184266  2 C  px         
+ 
+ Vector   37  Occ=0.000000D+00  E= 4.985264D-01  Symmetry=b1u
+              MO Center=  1.2D-16, -6.4D-13, -1.1D-12, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     12.912025  1 C  s                 27    -12.912025  2 C  s          
+     3      6.177503  1 C  s                 26     -6.177503  2 C  s          
+    48     -5.624994  3 H  s                 57     -5.624994  4 H  s          
+    66      5.624994  5 H  s                 75      5.624994  6 H  s          
+    10      3.354765  1 C  pz                33      3.354765  2 C  pz         
+ 
+ Vector   38  Occ=0.000000D+00  E= 5.014200D-01  Symmetry=ag
+              MO Center= -3.3D-15,  1.2D-10, -8.3D-12, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.721760  1 C  d  0              44      1.721760  2 C  d  0       
+    54      1.355981  3 H  py                63     -1.355981  4 H  py         
+    72      1.355981  5 H  py                81     -1.355981  6 H  py         
+     4      0.999826  1 C  s                 27      0.999826  2 C  s          
+    23      0.959113  1 C  d  2              46      0.959113  2 C  d  2       
+ 
+ Vector   39  Occ=0.000000D+00  E= 5.021131D-01  Symmetry=b2u
+              MO Center= -3.0D-16, -1.3D-10, -1.3D-12, r^2= 7.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      6.083658  3 H  s                 57     -6.083658  4 H  s          
+    66      6.083658  5 H  s                 75     -6.083658  6 H  s          
+     9     -3.590510  1 C  py                32     -3.590510  2 C  py         
+    54     -2.677428  3 H  py                63     -2.677428  4 H  py         
+    72     -2.677428  5 H  py                81     -2.677428  6 H  py         
+ 
+ Vector   40  Occ=0.000000D+00  E= 5.096819D-01  Symmetry=ag
+              MO Center=  2.1D-15,  5.9D-12,  7.3D-12, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      7.117000  1 C  s                 26      7.117000  2 C  s          
+    48     -3.415985  3 H  s                 57     -3.415985  4 H  s          
+    66     -3.415985  5 H  s                 75     -3.415985  6 H  s          
+    21     -1.701881  1 C  d  0              44     -1.701881  2 C  d  0       
+    55      1.551793  3 H  pz                64      1.551793  4 H  pz         
+ 
+ Vector   41  Occ=0.000000D+00  E= 5.333702D-01  Symmetry=b1u
+              MO Center=  3.2D-15, -3.6D-12,  2.2D-12, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3     12.580968  1 C  s                 26    -12.580968  2 C  s          
+    10    -11.775270  1 C  pz                33    -11.775270  2 C  pz         
+     4    -10.510109  1 C  s                 27     10.510109  2 C  s          
+    48      5.513032  3 H  s                 57      5.513032  4 H  s          
+    66     -5.513032  5 H  s                 75     -5.513032  6 H  s          
+ 
+ Vector   42  Occ=0.000000D+00  E= 5.454534D-01  Symmetry=b1g
+              MO Center=  1.1D-16,  2.9D-14,  1.5D-14, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53     -1.343259  3 H  px                62      1.343259  4 H  px         
+    71     -1.343259  5 H  px                80      1.343259  6 H  px         
+    19      1.319301  1 C  d -2              42      1.319301  2 C  d -2       
+ 
+ Vector   43  Occ=0.000000D+00  E= 5.640492D-01  Symmetry=b3g
+              MO Center=  5.7D-16,  6.7D-12,  7.7D-13, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     11.403215  3 H  s                 57    -11.403215  4 H  s          
+    66    -11.403215  5 H  s                 75     11.403215  6 H  s          
+     9     -7.982762  1 C  py                32      7.982762  2 C  py         
+    54     -3.740694  3 H  py                63     -3.740694  4 H  py         
+    72      3.740694  5 H  py                81      3.740694  6 H  py         
+ 
+ Vector   44  Occ=0.000000D+00  E= 5.926348D-01  Symmetry=b1u
+              MO Center=  5.8D-16, -3.2D-13, -1.1D-13, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     24.742361  1 C  s                 27    -24.742361  2 C  s          
+    13     -7.276327  1 C  pz                36     -7.276327  2 C  pz         
+    48     -3.690508  3 H  s                 57     -3.690508  4 H  s          
+    66      3.690508  5 H  s                 75      3.690508  6 H  s          
+     3      2.198775  1 C  s                 26     -2.198775  2 C  s          
+ 
+ Vector   45  Occ=0.000000D+00  E= 6.294849D-01  Symmetry=b2g
+              MO Center=  2.1D-15,  1.8D-13,  2.1D-13, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      3.172824  1 C  d  1              45      3.172824  2 C  d  1       
+     8      2.064871  1 C  px                31     -2.064871  2 C  px         
+    53      1.168873  3 H  px                62      1.168873  4 H  px         
+    71     -1.168873  5 H  px                80     -1.168873  6 H  px         
+     5      0.184646  1 C  px                28     -0.184646  2 C  px         
+ 
+ Vector   46  Occ=0.000000D+00  E= 6.843593D-01  Symmetry=b3u
+              MO Center=  5.0D-16, -2.6D-14, -7.3D-14, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.600152  1 C  px                31      1.600152  2 C  px         
+     5     -0.684197  1 C  px                28     -0.684197  2 C  px         
+    53     -0.644854  3 H  px                62     -0.644854  4 H  px         
+    71     -0.644854  5 H  px                80     -0.644854  6 H  px         
+    22     -0.315355  1 C  d  1              45      0.315355  2 C  d  1       
+ 
+ Vector   47  Occ=0.000000D+00  E= 6.942367D-01  Symmetry=b1u
+              MO Center= -6.8D-16,  1.6D-12, -3.8D-13, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     18.201343  1 C  pz                33     18.201343  2 C  pz         
+     3    -10.848540  1 C  s                 26     10.848540  2 C  s          
+    48    -10.395758  3 H  s                 57    -10.395758  4 H  s          
+    66     10.395758  5 H  s                 75     10.395758  6 H  s          
+    21     -5.365414  1 C  d  0              44      5.365414  2 C  d  0       
+ 
+ Vector   48  Occ=0.000000D+00  E= 7.094537D-01  Symmetry=b3g
+              MO Center=  1.7D-26, -3.1D-12,  2.7D-13, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      7.883229  3 H  s                 57     -7.883229  4 H  s          
+    66     -7.883229  5 H  s                 75      7.883229  6 H  s          
+    12     -6.861571  1 C  py                35      6.861571  2 C  py         
+    20     -6.202099  1 C  d -1              43     -6.202099  2 C  d -1       
+    49      3.968905  3 H  s                 58     -3.968905  4 H  s          
+ 
+ Vector   49  Occ=0.000000D+00  E= 7.229772D-01  Symmetry=au
+              MO Center= -2.3D-16, -2.5D-13, -1.7D-14, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      3.271029  1 C  d -2              42     -3.271029  2 C  d -2       
+    53     -1.933277  3 H  px                62      1.933277  4 H  px         
+    71      1.933277  5 H  px                80     -1.933277  6 H  px         
+    50      0.049649  3 H  px                59     -0.049649  4 H  px         
+    68     -0.049649  5 H  px                77      0.049649  6 H  px         
+ 
+ Vector   50  Occ=0.000000D+00  E= 8.118939D-01  Symmetry=ag
+              MO Center=  2.9D-16, -3.8D-14, -1.7D-13, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.282557  1 C  pz                33     -2.282557  2 C  pz         
+     3      1.102121  1 C  s                 26      1.102121  2 C  s          
+    55     -1.055266  3 H  pz                64     -1.055266  4 H  pz         
+    73      1.055266  5 H  pz                82      1.055266  6 H  pz         
+    13      1.047604  1 C  pz                36     -1.047604  2 C  pz         
+ 
+ Vector   51  Occ=0.000000D+00  E= 8.998479D-01  Symmetry=b2g
+              MO Center= -8.0D-16,  5.9D-14, -2.4D-15, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      4.604770  1 C  px                31     -4.604770  2 C  px         
+    22      1.643442  1 C  d  1              45      1.643442  2 C  d  1       
+     5     -0.688501  1 C  px                28      0.688501  2 C  px         
+    53     -0.498355  3 H  px                62     -0.498355  4 H  px         
+    71      0.498355  5 H  px                80      0.498355  6 H  px         
+ 
+ Vector   52  Occ=0.000000D+00  E= 9.907279D-01  Symmetry=b2u
+              MO Center=  3.9D-17,  1.2D-13,  8.7D-14, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      7.209381  3 H  s                 57     -7.209381  4 H  s          
+    66      7.209381  5 H  s                 75     -7.209381  6 H  s          
+     9     -5.470345  1 C  py                32     -5.470345  2 C  py         
+    55     -1.845801  3 H  pz                64      1.845801  4 H  pz         
+    73      1.845801  5 H  pz                82     -1.845801  6 H  pz         
+ 
+ Vector   53  Occ=0.000000D+00  E= 1.020914D+00  Symmetry=b1u
+              MO Center= -1.9D-16,  6.7D-13,  6.8D-14, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     12.782257  1 C  pz                33     12.782257  2 C  pz         
+    48     -7.074449  3 H  s                 57     -7.074449  4 H  s          
+    66      7.074449  5 H  s                 75      7.074449  6 H  s          
+    54      2.637369  3 H  py                63     -2.637369  4 H  py         
+    72     -2.637369  5 H  py                81      2.637369  6 H  py         
+ 
+ Vector   54  Occ=0.000000D+00  E= 1.088669D+00  Symmetry=b3g
+              MO Center= -8.5D-16, -5.8D-13, -4.2D-15, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     12.379397  1 C  py                32    -12.379397  2 C  py         
+    20     -7.410715  1 C  d -1              43     -7.410715  2 C  d -1       
+    55      2.289767  3 H  pz                64     -2.289767  4 H  pz         
+    73      2.289767  5 H  pz                82     -2.289767  6 H  pz         
+    12      1.314496  1 C  py                35     -1.314496  2 C  py         
+ 
+ Vector   55  Occ=0.000000D+00  E= 1.245675D+00  Symmetry=ag
+              MO Center=  2.5D-16, -1.6D-12,  1.0D-12, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      6.535236  1 C  s                 26      6.535236  2 C  s          
+    21     -3.214299  1 C  d  0              44     -3.214299  2 C  d  0       
+    48     -2.800021  3 H  s                 57     -2.800021  4 H  s          
+    66     -2.800021  5 H  s                 75     -2.800021  6 H  s          
+    10      2.523174  1 C  pz                33     -2.523174  2 C  pz         
+ 
+ Vector   56  Occ=0.000000D+00  E= 1.259609D+00  Symmetry=b2u
+              MO Center=  1.4D-15,  1.3D-12, -1.8D-14, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      4.849810  3 H  s                 57     -4.849810  4 H  s          
+    66      4.849810  5 H  s                 75     -4.849810  6 H  s          
+     9     -4.301308  1 C  py                32     -4.301308  2 C  py         
+    20     -2.810535  1 C  d -1              43      2.810535  2 C  d -1       
+    54     -1.201706  3 H  py                63     -1.201706  4 H  py         
+ 
+ Vector   57  Occ=0.000000D+00  E= 1.276108D+00  Symmetry=b3u
+              MO Center= -3.6D-16, -9.7D-16, -8.6D-15, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.613581  1 C  d  1              40     -0.613581  2 C  d  1       
+    22     -0.597861  1 C  d  1              45      0.597861  2 C  d  1       
+     8      0.390438  1 C  px                31      0.390438  2 C  px         
+    50     -0.192023  3 H  px                59     -0.192023  4 H  px         
+    68     -0.192023  5 H  px                77     -0.192023  6 H  px         
+ 
+ Vector   58  Occ=0.000000D+00  E= 1.294417D+00  Symmetry=b1g
+              MO Center= -1.3D-15,  7.3D-16,  8.4D-16, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.677323  1 C  d -2              42      0.677323  2 C  d -2       
+    14     -0.562860  1 C  d -2              37     -0.562860  2 C  d -2       
+    53     -0.279825  3 H  px                62      0.279825  4 H  px         
+    71     -0.279825  5 H  px                80      0.279825  6 H  px         
+    50     -0.272784  3 H  px                59      0.272784  4 H  px         
+ 
+ Vector   59  Occ=0.000000D+00  E= 1.428250D+00  Symmetry=b1u
+              MO Center=  5.9D-16,  2.9D-13, -6.5D-13, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10    -17.860501  1 C  pz                33    -17.860501  2 C  pz         
+     3     16.858498  1 C  s                 26    -16.858498  2 C  s          
+     4    -14.509459  1 C  s                 27     14.509459  2 C  s          
+    48      8.402346  3 H  s                 57      8.402346  4 H  s          
+    66     -8.402346  5 H  s                 75     -8.402346  6 H  s          
+ 
+ Vector   60  Occ=0.000000D+00  E= 1.491796D+00  Symmetry=ag
+              MO Center=  2.5D-17,  1.4D-13,  3.0D-13, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      6.304627  1 C  s                 26      6.304627  2 C  s          
+    48     -4.084340  3 H  s                 57     -4.084340  4 H  s          
+    66     -4.084340  5 H  s                 75     -4.084340  6 H  s          
+     4      3.073319  1 C  s                 27      3.073319  2 C  s          
+    10      1.698766  1 C  pz                33     -1.698766  2 C  pz         
+ 
+ Vector   61  Occ=0.000000D+00  E= 1.552635D+00  Symmetry=b3g
+              MO Center=  8.5D-16, -4.1D-14, -9.9D-14, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     13.877702  3 H  s                 57    -13.877702  4 H  s          
+    66    -13.877702  5 H  s                 75     13.877702  6 H  s          
+    20     -6.625880  1 C  d -1              43     -6.625880  2 C  d -1       
+    12     -5.632198  1 C  py                35      5.632198  2 C  py         
+     9     -4.413732  1 C  py                32      4.413732  2 C  py         
+ 
+ Vector   62  Occ=0.000000D+00  E= 1.584481D+00  Symmetry=au
+              MO Center= -7.7D-16,  1.3D-14,  5.6D-15, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      2.535069  1 C  d -2              42     -2.535069  2 C  d -2       
+    53     -1.039287  3 H  px                62      1.039287  4 H  px         
+    71      1.039287  5 H  px                80     -1.039287  6 H  px         
+    14     -0.623352  1 C  d -2              37      0.623352  2 C  d -2       
+    50     -0.352173  3 H  px                59      0.352173  4 H  px         
+ 
+ Vector   63  Occ=0.000000D+00  E= 1.609239D+00  Symmetry=ag
+              MO Center=  4.8D-18,  1.5D-14,  1.2D-14, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      3.335013  1 C  s                 26      3.335013  2 C  s          
+    10      2.137201  1 C  pz                33     -2.137201  2 C  pz         
+    48     -1.437764  3 H  s                 57     -1.437764  4 H  s          
+    66     -1.437764  5 H  s                 75     -1.437764  6 H  s          
+    54      0.766743  3 H  py                63     -0.766743  4 H  py         
+ 
+ Vector   64  Occ=0.000000D+00  E= 1.630286D+00  Symmetry=b2g
+              MO Center=  1.3D-16, -5.5D-15,  1.5D-14, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.593237  1 C  px                34     -0.593237  2 C  px         
+    17     -0.473805  1 C  d  1              40     -0.473805  2 C  d  1       
+    50      0.474611  3 H  px                59      0.474611  4 H  px         
+    68     -0.474611  5 H  px                77     -0.474611  6 H  px         
+    22      0.322274  1 C  d  1              45      0.322274  2 C  d  1       
+ 
+ Vector   65  Occ=0.000000D+00  E= 1.709788D+00  Symmetry=b2u
+              MO Center=  1.8D-17,  6.1D-14, -3.2D-14, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      4.206063  3 H  s                 57     -4.206063  4 H  s          
+    66      4.206063  5 H  s                 75     -4.206063  6 H  s          
+     9     -3.415183  1 C  py                32     -3.415183  2 C  py         
+    54     -1.541915  3 H  py                63     -1.541915  4 H  py         
+    72     -1.541915  5 H  py                81     -1.541915  6 H  py         
+ 
+ Vector   66  Occ=0.000000D+00  E= 1.782875D+00  Symmetry=ag
+              MO Center= -2.2D-18,  8.9D-15, -6.0D-13, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      8.467771  1 C  s                 26      8.467771  2 C  s          
+    48     -3.988072  3 H  s                 57     -3.988072  4 H  s          
+    66     -3.988072  5 H  s                 75     -3.988072  6 H  s          
+     4      2.061794  1 C  s                 27      2.061794  2 C  s          
+    10      2.022985  1 C  pz                33     -2.022985  2 C  pz         
+ 
+ Vector   67  Occ=0.000000D+00  E= 1.828035D+00  Symmetry=b1u
+              MO Center= -3.3D-16, -2.4D-14, -3.9D-13, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10    -20.076343  1 C  pz                33    -20.076343  2 C  pz         
+     3     18.952781  1 C  s                 26    -18.952781  2 C  s          
+    48      7.060547  3 H  s                 57      7.060547  4 H  s          
+    66     -7.060547  5 H  s                 75     -7.060547  6 H  s          
+    21      4.363899  1 C  d  0              44     -4.363899  2 C  d  0       
+ 
+ Vector   68  Occ=0.000000D+00  E= 1.838380D+00  Symmetry=b3u
+              MO Center=  5.0D-17,  4.1D-14, -1.6D-14, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.587658  3 H  px                59      0.587658  4 H  px         
+    68      0.587658  5 H  px                77      0.587658  6 H  px         
+    53     -0.412999  3 H  px                62     -0.412999  4 H  px         
+    71     -0.412999  5 H  px                80     -0.412999  6 H  px         
+    17      0.408241  1 C  d  1              40     -0.408241  2 C  d  1       
+ 
+ Vector   69  Occ=0.000000D+00  E= 1.882570D+00  Symmetry=b3g
+              MO Center=  2.2D-16,  2.8D-12, -2.9D-13, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     10.676255  1 C  py                32    -10.676255  2 C  py         
+    20     -4.537251  1 C  d -1              43     -4.537251  2 C  d -1       
+    48     -3.321442  3 H  s                 57      3.321442  4 H  s          
+    66      3.321442  5 H  s                 75     -3.321442  6 H  s          
+    55      1.762198  3 H  pz                64     -1.762198  4 H  pz         
+ 
+ Vector   70  Occ=0.000000D+00  E= 1.888256D+00  Symmetry=b1u
+              MO Center= -2.6D-17, -2.8D-12,  6.9D-15, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3     10.633547  1 C  s                 26    -10.633547  2 C  s          
+     4      9.500780  1 C  s                 27     -9.500780  2 C  s          
+    48     -4.043594  3 H  s                 57     -4.043594  4 H  s          
+    66      4.043594  5 H  s                 75      4.043594  6 H  s          
+    13     -1.900830  1 C  pz                36     -1.900830  2 C  pz         
+ 
+ Vector   71  Occ=0.000000D+00  E= 1.902658D+00  Symmetry=b2u
+              MO Center= -5.6D-17,  3.1D-16,  3.3D-13, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      4.744575  3 H  s                 57     -4.744575  4 H  s          
+    66      4.744575  5 H  s                 75     -4.744575  6 H  s          
+     9     -4.278290  1 C  py                32     -4.278290  2 C  py         
+    20     -1.486984  1 C  d -1              43      1.486984  2 C  d -1       
+    54     -1.285517  3 H  py                63     -1.285517  4 H  py         
+ 
+ Vector   72  Occ=0.000000D+00  E= 1.903075D+00  Symmetry=b1g
+              MO Center=  8.9D-18, -4.0D-14, -1.2D-14, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.709991  1 C  d -2              37      0.709991  2 C  d -2       
+    53      0.592472  3 H  px                62     -0.592472  4 H  px         
+    71      0.592472  5 H  px                80     -0.592472  6 H  px         
+    50     -0.570342  3 H  px                59      0.570342  4 H  px         
+    68     -0.570342  5 H  px                77      0.570342  6 H  px         
+ 
+ Vector   73  Occ=0.000000D+00  E= 2.129737D+00  Symmetry=b2g
+              MO Center= -3.3D-16,  2.1D-14,  1.2D-14, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.130820  1 C  d  1              40      1.130820  2 C  d  1       
+    22     -1.089122  1 C  d  1              45     -1.089122  2 C  d  1       
+    53     -0.527345  3 H  px                62     -0.527345  4 H  px         
+    71      0.527345  5 H  px                80      0.527345  6 H  px         
+     8     -0.504769  1 C  px                31      0.504769  2 C  px         
+ 
+ Vector   74  Occ=0.000000D+00  E= 2.192873D+00  Symmetry=au
+              MO Center=  1.1D-16, -2.2D-14,  6.8D-15, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.854627  1 C  d -2              37     -0.854627  2 C  d -2       
+    50     -0.590803  3 H  px                59      0.590803  4 H  px         
+    68      0.590803  5 H  px                77     -0.590803  6 H  px         
+    53      0.367204  3 H  px                62     -0.367204  4 H  px         
+    71     -0.367204  5 H  px                80      0.367204  6 H  px         
+ 
+ Vector   75  Occ=0.000000D+00  E= 2.220079D+00  Symmetry=b1u
+              MO Center=  2.3D-16,  2.6D-14,  3.9D-13, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3     19.362889  1 C  s                 26    -19.362889  2 C  s          
+    10    -12.800112  1 C  pz                33    -12.800112  2 C  pz         
+     4      7.011612  1 C  s                 27     -7.011612  2 C  s          
+    13     -1.979713  1 C  pz                36     -1.979713  2 C  pz         
+     2     -1.821711  1 C  s                 25      1.821711  2 C  s          
+ 
+ Vector   76  Occ=0.000000D+00  E= 2.349636D+00  Symmetry=ag
+              MO Center=  1.1D-17, -1.4D-14, -2.5D-13, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.145612  1 C  s                 26      1.145612  2 C  s          
+    21      0.703302  1 C  d  0              44      0.703302  2 C  d  0       
+     7      0.651853  1 C  pz                30     -0.651853  2 C  pz         
+    51      0.651261  3 H  py                60     -0.651261  4 H  py         
+    69      0.651261  5 H  py                78     -0.651261  6 H  py         
+ 
+ Vector   77  Occ=0.000000D+00  E= 2.420650D+00  Symmetry=b3g
+              MO Center=  1.4D-17,  2.5D-13, -3.9D-13, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      6.582135  1 C  py                32     -6.582135  2 C  py         
+    20     -6.117936  1 C  d -1              43     -6.117936  2 C  d -1       
+    48      2.931701  3 H  s                 57     -2.931701  4 H  s          
+    66     -2.931701  5 H  s                 75      2.931701  6 H  s          
+    54     -1.049217  3 H  py                63     -1.049217  4 H  py         
+ 
+ Vector   78  Occ=0.000000D+00  E= 2.525527D+00  Symmetry=b1u
+              MO Center=  1.2D-16, -1.3D-13, -3.1D-13, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3     11.363391  1 C  s                 26    -11.363391  2 C  s          
+    10     -9.556597  1 C  pz                33     -9.556597  2 C  pz         
+    48      2.590715  3 H  s                 57      2.590715  4 H  s          
+    66     -2.590715  5 H  s                 75     -2.590715  6 H  s          
+    21      1.789308  1 C  d  0              44     -1.789308  2 C  d  0       
+ 
+ Vector   79  Occ=0.000000D+00  E= 2.535087D+00  Symmetry=ag
+              MO Center= -4.3D-18,  1.0D-14,  3.5D-13, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.243119  1 C  s                 25      1.243119  2 C  s          
+     3     -0.962504  1 C  s                 26     -0.962504  2 C  s          
+    52      0.665531  3 H  pz                61      0.665531  4 H  pz         
+    70     -0.665531  5 H  pz                79     -0.665531  6 H  pz         
+    18     -0.638314  1 C  d  2              41     -0.638314  2 C  d  2       
+ 
+ Vector   80  Occ=0.000000D+00  E= 2.586871D+00  Symmetry=b2u
+              MO Center=  1.3D-17, -9.1D-15,  3.9D-13, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -1.669848  3 H  s                 57      1.669848  4 H  s          
+    66     -1.669848  5 H  s                 75      1.669848  6 H  s          
+     9      1.521716  1 C  py                32      1.521716  2 C  py         
+     6      1.001319  1 C  py                29      1.001319  2 C  py         
+    15      0.904201  1 C  d -1              38     -0.904201  2 C  d -1       
+ 
+ Vector   81  Occ=0.000000D+00  E= 3.164619D+00  Symmetry=b1u
+              MO Center=  4.4D-18,  2.2D-14,  1.8D-13, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3     23.546509  1 C  s                 26    -23.546509  2 C  s          
+    10    -14.217792  1 C  pz                33    -14.217792  2 C  pz         
+     4      4.148855  1 C  s                 27     -4.148855  2 C  s          
+    21      3.431052  1 C  d  0              44     -3.431052  2 C  d  0       
+    48      2.105736  3 H  s                 57      2.105736  4 H  s          
+ 
+ Vector   82  Occ=0.000000D+00  E= 3.182915D+00  Symmetry=b3g
+              MO Center=  4.3D-17,  2.5D-15, -1.5D-14, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      2.808610  3 H  s                 57     -2.808610  4 H  s          
+    66     -2.808610  5 H  s                 75      2.808610  6 H  s          
+    15     -1.913858  1 C  d -1              38     -1.913858  2 C  d -1       
+     9     -1.722100  1 C  py                32      1.722100  2 C  py         
+    12     -1.419470  1 C  py                35      1.419470  2 C  py         
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          72.691697552106           0.000000000000           0.000000000000
+           0.000000000000          60.270006716700           0.000000000000
+           0.000000000000           0.000000000000          12.421690835407
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
+ 
+     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+ 
+     2   2 0 0    -11.676896     -5.838448     -5.838448      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -9.135781    -10.730513    -10.730513     12.325246
+     2   0 1 1     -0.000000     -0.000000     -0.000000      0.000000
+     2   0 0 2     -9.203892    -25.048154    -25.048154     40.892417
+ 
+
+ Parallel integral file used      22 records with       0 large values
+
+
+ Task  times  cpu:        1.6s     wall:        1.8s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ C                        aug-cc-pvdz                9       23   4s3p2d
+ H                        aug-cc-pvdz                5        9   3s2p
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        ag         18
+        au          4
+        b1g         4
+        b1u        18
+        b2g         7
+        b2u        12
+        b3g        12
+        b3u         7
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    16
+           Alpha electrons :     8
+            Beta electrons :     8
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  30
+          AO basis - number of functions:    82
+                     number of shells:    38
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                        rSCAN Method XC Functional
+                 rSCAN metaGGA Exchange Functional  1.000          
+                       rSCAN Correlation Potential  1.000          
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          C                   0.70      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   200
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         30 iters            30 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 ag          2 au          3 b1g         4 b1u         5 b2g     
+     6 b2u         7 b3g         8 b3u     
+ 
+  Orbital symmetries:
+ 
+     1 ag          2 b1u         3 ag          4 b1u         5 b2u     
+     6 ag          7 b3g         8 b3u         9 b2g        10 ag      
+    11 b1u        12 b2u        13 b3g        14 b3u        15 ag      
+    16 b1u        17 b2g        18 b2u     
+ 
+   Time after variat. SCF:      1.9
+   Time prior to 1st pass:      1.9
+
+ Integral file          = ./c2h4_pbe.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =     31        Max. records in file   =  69575
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+ #quartets = 8.755D+04 #integrals = 9.248D+05 #direct =  0.0% #cached =100.0%
+
+
+ Grid_pts file          = ./c2h4_pbe.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =    106        Max. recs in file   =    371042
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        9.76             9761696
+          Stack Space remaining (MW):       13.11            13106596
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -78.5675252532 -1.12D+02  2.51D-05  2.36D-07     3.1
+ d= 0,ls=0.0,diis     2    -78.5675252714 -1.83D-08  4.75D-06  2.95D-08     3.9
+
+
+         Total DFT energy =      -78.567525271440
+      One electron energy =     -170.041521946242
+           Coulomb energy =       70.466205111812
+    Exchange-Corr. energy =      -12.257301311963
+ Nuclear repulsion energy =       33.265092874952
+
+ Numeric. integr. density =       16.000000015486
+
+     Total iterative time =      1.9s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     ag                3.0          3.0
+                     au                0.0          0.0
+                     b1g               0.0          0.0
+                     b1u               2.0          2.0
+                     b2g               0.0          0.0
+                     b2u               1.0          1.0
+                     b3g               1.0          1.0
+                     b3u               1.0          1.0
+ 
+ 
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+ 
+ Vector    1  Occ=2.000000D+00  E=-1.005034D+01  Symmetry=ag
+              MO Center=  3.8D-35,  4.2D-21, -4.0D-17, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.713167  1 C  s                 24      0.713167  2 C  s          
+     3     -0.032717  1 C  s                 26     -0.032717  2 C  s          
+ 
+ Vector    2  Occ=2.000000D+00  E=-1.004967D+01  Symmetry=b1u
+              MO Center= -4.3D-18, -2.0D-18,  3.4D-16, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.714098  1 C  s                 24     -0.714098  2 C  s          
+     3     -0.070610  1 C  s                 26      0.070610  2 C  s          
+     4     -0.035838  1 C  s                 27      0.035838  2 C  s          
+    10      0.025958  1 C  pz                33      0.025958  2 C  pz         
+ 
+ Vector    3  Occ=2.000000D+00  E=-7.305606D-01  Symmetry=ag
+              MO Center= -1.3D-17, -7.2D-17, -1.0D-15, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      0.302244  1 C  s                 25      0.302244  2 C  s          
+     3      0.152465  1 C  s                 26      0.152465  2 C  s          
+    47      0.113213  3 H  s                 56      0.113213  4 H  s          
+    65      0.113213  5 H  s                 74      0.113213  6 H  s          
+     7     -0.107002  1 C  pz                30      0.107002  2 C  pz         
+ 
+ Vector    4  Occ=2.000000D+00  E=-5.516703D-01  Symmetry=b1u
+              MO Center=  1.2D-30,  4.6D-17,  1.3D-15, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.436641  1 C  s                 26     -0.436641  2 C  s          
+     4     -0.337237  1 C  s                 27      0.337237  2 C  s          
+    10     -0.253187  1 C  pz                33     -0.253187  2 C  pz         
+     2      0.247892  1 C  s                 25     -0.247892  2 C  s          
+    48      0.206950  3 H  s                 57      0.206950  4 H  s          
+ 
+ Vector    5  Occ=2.000000D+00  E=-4.403512D-01  Symmetry=b2u
+              MO Center= -5.8D-17,  2.7D-15,  4.3D-15, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.328342  1 C  py                29      0.328342  2 C  py         
+    47      0.216988  3 H  s                 56     -0.216988  4 H  s          
+    65      0.216988  5 H  s                 74     -0.216988  6 H  s          
+    48      0.208446  3 H  s                 57     -0.208446  4 H  s          
+    66      0.208446  5 H  s                 75     -0.208446  6 H  s          
+ 
+ Vector    6  Occ=2.000000D+00  E=-3.877279D-01  Symmetry=ag
+              MO Center= -6.0D-31, -3.0D-15, -2.5D-16, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.417520  1 C  pz                30     -0.417520  2 C  pz         
+    47      0.173754  3 H  s                 56      0.173754  4 H  s          
+    65      0.173754  5 H  s                 74      0.173754  6 H  s          
+     3     -0.167541  1 C  s                 26     -0.167541  2 C  s          
+    48      0.149185  3 H  s                 57      0.149185  4 H  s          
+ 
+ Vector    7  Occ=2.000000D+00  E=-3.271600D-01  Symmetry=b3g
+              MO Center=  4.1D-31, -2.2D-16, -4.7D-15, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      0.444322  3 H  s                 57     -0.444322  4 H  s          
+    66     -0.444322  5 H  s                 75      0.444322  6 H  s          
+     6      0.304341  1 C  py                29     -0.304341  2 C  py         
+    47      0.271475  3 H  s                 56     -0.271475  4 H  s          
+    65     -0.271475  5 H  s                 74      0.271475  6 H  s          
+ 
+ Vector    8  Occ=2.000000D+00  E=-2.563311D-01  Symmetry=b3u
+              MO Center=  6.9D-18, -6.5D-19,  7.4D-18, r^2= 1.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.408537  1 C  px                28      0.408537  2 C  px         
+     8      0.245150  1 C  px                31      0.245150  2 C  px         
+    11      0.027397  1 C  px                34      0.027397  2 C  px         
+ 
+ Vector    9  Occ=0.000000D+00  E=-3.427668D-02  Symmetry=b2g
+              MO Center=  3.0D-15, -2.7D-16,  1.0D-15, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.420922  1 C  px                28     -0.420922  2 C  px         
+    11      0.412657  1 C  px                34     -0.412657  2 C  px         
+     8      0.393297  1 C  px                31     -0.393297  2 C  px         
+    53      0.035550  3 H  px                62      0.035550  4 H  px         
+    71     -0.035550  5 H  px                80     -0.035550  6 H  px         
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.333463D-03  Symmetry=ag
+              MO Center=  7.7D-16,  9.4D-14, -4.1D-13, r^2= 1.4D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      1.160669  1 C  s                 27      1.160669  2 C  s          
+    49     -0.700750  3 H  s                 58     -0.700750  4 H  s          
+    67     -0.700750  5 H  s                 76     -0.700750  6 H  s          
+     3      0.389129  1 C  s                 26      0.389129  2 C  s          
+    48     -0.325935  3 H  s                 57     -0.325935  4 H  s          
+ 
+ Vector   11  Occ=0.000000D+00  E= 2.478395D-02  Symmetry=b1u
+              MO Center= -5.1D-15,  3.9D-13,  3.9D-13, r^2= 1.8D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.622869  3 H  s                 58      1.622869  4 H  s          
+    67     -1.622869  5 H  s                 76     -1.622869  6 H  s          
+    13     -0.820960  1 C  pz                36     -0.820960  2 C  pz         
+     3     -0.374250  1 C  s                 26      0.374250  2 C  s          
+    48      0.353341  3 H  s                 57      0.353341  4 H  s          
+ 
+ Vector   12  Occ=0.000000D+00  E= 2.651991D-02  Symmetry=b2u
+              MO Center=  6.5D-17, -1.0D-13,  5.9D-15, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      1.880899  3 H  s                 58     -1.880899  4 H  s          
+    67      1.880899  5 H  s                 76     -1.880899  6 H  s          
+    12     -0.687272  1 C  py                35     -0.687272  2 C  py         
+    48      0.381302  3 H  s                 57     -0.381302  4 H  s          
+    66      0.381302  5 H  s                 75     -0.381302  6 H  s          
+ 
+ Vector   13  Occ=0.000000D+00  E= 5.803351D-02  Symmetry=b3g
+              MO Center= -3.8D-29, -4.3D-13, -1.9D-14, r^2= 2.5D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      5.435982  3 H  s                 58     -5.435982  4 H  s          
+    67     -5.435982  5 H  s                 76      5.435982  6 H  s          
+    12     -3.504410  1 C  py                35      3.504410  2 C  py         
+    48      0.836321  3 H  s                 57     -0.836321  4 H  s          
+    66     -0.836321  5 H  s                 75      0.836321  6 H  s          
+ 
+ Vector   14  Occ=0.000000D+00  E= 7.144889D-02  Symmetry=b3u
+              MO Center= -5.5D-16, -6.7D-16, -4.9D-15, r^2= 1.0D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.617989  1 C  px                34      0.617989  2 C  px         
+     5     -0.151760  1 C  px                28     -0.151760  2 C  px         
+     8     -0.149588  1 C  px                31     -0.149588  2 C  px         
+    53     -0.053463  3 H  px                62     -0.053463  4 H  px         
+    71     -0.053463  5 H  px                80     -0.053463  6 H  px         
+ 
+ Vector   15  Occ=0.000000D+00  E= 8.553438D-02  Symmetry=ag
+              MO Center=  5.3D-16,  6.1D-15,  4.0D-13, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.735346  1 C  pz                36     -1.735346  2 C  pz         
+     4      0.531171  1 C  s                 27      0.531171  2 C  s          
+     3      0.145603  1 C  s                 26      0.145603  2 C  s          
+    49     -0.132010  3 H  s                 58     -0.132010  4 H  s          
+    67     -0.132010  5 H  s                 76     -0.132010  6 H  s          
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.120677D-01  Symmetry=b1u
+              MO Center=  1.5D-15,  7.4D-13, -7.7D-14, r^2= 2.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     15.763756  1 C  s                 27    -15.763756  2 C  s          
+    13     -8.257958  1 C  pz                36     -8.257958  2 C  pz         
+    49      4.722745  3 H  s                 58      4.722745  4 H  s          
+    67     -4.722745  5 H  s                 76     -4.722745  6 H  s          
+    10     -1.072874  1 C  pz                33     -1.072874  2 C  pz         
+ 
+ Vector   17  Occ=0.000000D+00  E= 1.183593D-01  Symmetry=b2g
+              MO Center= -1.3D-15, -3.1D-31,  2.6D-15, r^2= 1.3D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      2.322450  1 C  px                34     -2.322450  2 C  px         
+     5     -0.210607  1 C  px                28      0.210607  2 C  px         
+     8     -0.164586  1 C  px                31      0.164586  2 C  px         
+    53     -0.112911  3 H  px                62     -0.112911  4 H  px         
+    71      0.112911  5 H  px                80      0.112911  6 H  px         
+ 
+ Vector   18  Occ=0.000000D+00  E= 1.201668D-01  Symmetry=b2u
+              MO Center=  1.2D-28, -1.8D-14,  4.9D-16, r^2= 1.7D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    49      3.372978  3 H  s                 58     -3.372978  4 H  s          
+    67      3.372978  5 H  s                 76     -3.372978  6 H  s          
+    12     -2.268821  1 C  py                35     -2.268821  2 C  py         
+    48      1.238410  3 H  s                 57     -1.238410  4 H  s          
+    66      1.238410  5 H  s                 75     -1.238410  6 H  s          
+ 
+ Vector   19  Occ=0.000000D+00  E= 1.238204D-01  Symmetry=ag
+              MO Center=  3.8D-17, -1.9D-14, -3.1D-13, r^2= 1.6D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      4.317297  1 C  s                 27      4.317297  2 C  s          
+    49     -1.396570  3 H  s                 58     -1.396570  4 H  s          
+    67     -1.396570  5 H  s                 76     -1.396570  6 H  s          
+    48     -1.324331  3 H  s                 57     -1.324331  4 H  s          
+    66     -1.324331  5 H  s                 75     -1.324331  6 H  s          
+ 
+ Vector   20  Occ=0.000000D+00  E= 1.368854D-01  Symmetry=ag
+              MO Center= -1.0D-15, -7.5D-14,  7.0D-13, r^2= 6.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      2.021852  1 C  s                 27      2.021852  2 C  s          
+    48     -1.610011  3 H  s                 57     -1.610011  4 H  s          
+    66     -1.610011  5 H  s                 75     -1.610011  6 H  s          
+     3      1.357215  1 C  s                 26      1.357215  2 C  s          
+    55      0.398388  3 H  pz                64      0.398388  4 H  pz         
+ 
+ Vector   21  Occ=0.000000D+00  E= 1.604104D-01  Symmetry=b3g
+              MO Center=  4.4D-28, -4.7D-13,  2.1D-14, r^2= 1.9D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      8.780271  1 C  py                35     -8.780271  2 C  py         
+    49     -7.579892  3 H  s                 58      7.579892  4 H  s          
+    67      7.579892  5 H  s                 76     -7.579892  6 H  s          
+    48     -2.332791  3 H  s                 57      2.332791  4 H  s          
+    66      2.332791  5 H  s                 75     -2.332791  6 H  s          
+ 
+ Vector   22  Occ=0.000000D+00  E= 1.610513D-01  Symmetry=b1u
+              MO Center= -3.2D-17,  5.0D-15,  5.5D-13, r^2= 1.2D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     27.049274  1 C  s                 27    -27.049274  2 C  s          
+    13     -8.233113  1 C  pz                36     -8.233113  2 C  pz         
+    48     -1.921528  3 H  s                 49      1.916924  3 H  s          
+    57     -1.921528  4 H  s                 58      1.916924  4 H  s          
+    66      1.921528  5 H  s                 67     -1.916924  5 H  s          
+ 
+ Vector   23  Occ=0.000000D+00  E= 1.732357D-01  Symmetry=b2u
+              MO Center= -1.6D-15,  2.3D-13,  1.3D-13, r^2= 7.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -1.781526  3 H  s                 57      1.781526  4 H  s          
+    66     -1.781526  5 H  s                 75      1.781526  6 H  s          
+    49     -1.754563  3 H  s                 58      1.754563  4 H  s          
+    67     -1.754563  5 H  s                 76      1.754563  6 H  s          
+    12      1.709278  1 C  py                35      1.709278  2 C  py         
+ 
+ Vector   24  Occ=0.000000D+00  E= 2.218961D-01  Symmetry=b1g
+              MO Center=  9.7D-16, -8.2D-15,  2.1D-14, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53      0.538789  3 H  px                62     -0.538789  4 H  px         
+    71      0.538789  5 H  px                80     -0.538789  6 H  px         
+    14      0.048808  1 C  d -2              37      0.048808  2 C  d -2       
+    19      0.033187  1 C  d -2              42      0.033187  2 C  d -2       
+ 
+ Vector   25  Occ=0.000000D+00  E= 2.276787D-01  Symmetry=b1u
+              MO Center=  1.1D-15,  6.4D-13, -1.2D-12, r^2= 9.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     28.093628  1 C  s                 27    -28.093628  2 C  s          
+    13     -6.694723  1 C  pz                36     -6.694723  2 C  pz         
+    10      4.547498  1 C  pz                33      4.547498  2 C  pz         
+    48     -4.389987  3 H  s                 57     -4.389987  4 H  s          
+    66      4.389987  5 H  s                 75      4.389987  6 H  s          
+ 
+ Vector   26  Occ=0.000000D+00  E= 2.987132D-01  Symmetry=b1u
+              MO Center=  1.7D-16,  2.8D-14, -3.2D-14, r^2= 8.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     12.139300  1 C  s                 27    -12.139300  2 C  s          
+    13     -6.072657  1 C  pz                36     -6.072657  2 C  pz         
+    10     -3.344800  1 C  pz                33     -3.344800  2 C  pz         
+    49      2.786574  3 H  s                 58      2.786574  4 H  s          
+    67     -2.786574  5 H  s                 76     -2.786574  6 H  s          
+ 
+ Vector   27  Occ=0.000000D+00  E= 3.074498D-01  Symmetry=ag
+              MO Center= -4.8D-17, -2.9D-14,  5.2D-14, r^2= 9.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    13      1.841711  1 C  pz                36     -1.841711  2 C  pz         
+     4      0.884018  1 C  s                 27      0.884018  2 C  s          
+    55     -0.864857  3 H  pz                64     -0.864857  4 H  pz         
+    73      0.864857  5 H  pz                82      0.864857  6 H  pz         
+    10      0.543244  1 C  pz                33     -0.543244  2 C  pz         
+ 
+ Vector   28  Occ=0.000000D+00  E= 3.170986D-01  Symmetry=au
+              MO Center= -1.1D-28, -3.3D-16, -2.0D-14, r^2= 6.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53      1.151341  3 H  px                62     -1.151341  4 H  px         
+    71     -1.151341  5 H  px                80      1.151341  6 H  px         
+    19     -0.741485  1 C  d -2              42      0.741485  2 C  d -2       
+    14      0.057331  1 C  d -2              37     -0.057331  2 C  d -2       
+ 
+ Vector   29  Occ=0.000000D+00  E= 3.424860D-01  Symmetry=b3u
+              MO Center=  5.8D-16,  2.2D-14, -5.0D-14, r^2= 6.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53      0.857693  3 H  px                62      0.857693  4 H  px         
+    71      0.857693  5 H  px                80      0.857693  6 H  px         
+     8     -0.635672  1 C  px                31     -0.635672  2 C  px         
+    11     -0.441675  1 C  px                34     -0.441675  2 C  px         
+     5     -0.154429  1 C  px                28     -0.154429  2 C  px         
+ 
+ Vector   30  Occ=0.000000D+00  E= 3.478425D-01  Symmetry=b3g
+              MO Center=  2.0D-16, -8.1D-13,  7.6D-14, r^2= 1.1D+01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    12      8.842969  1 C  py                35     -8.842969  2 C  py         
+    49     -5.738622  3 H  s                 58      5.738622  4 H  s          
+    67      5.738622  5 H  s                 76     -5.738622  6 H  s          
+    48     -3.969381  3 H  s                 57      3.969381  4 H  s          
+    66      3.969381  5 H  s                 75     -3.969381  6 H  s          
+ 
+ Vector   31  Occ=0.000000D+00  E= 3.738896D-01  Symmetry=b2u
+              MO Center=  4.4D-18,  2.6D-14, -1.3D-13, r^2= 8.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      2.939470  3 H  s                 57     -2.939470  4 H  s          
+    66      2.939470  5 H  s                 75     -2.939470  6 H  s          
+    49      2.506488  3 H  s                 58     -2.506488  4 H  s          
+    67      2.506488  5 H  s                 76     -2.506488  6 H  s          
+    12     -2.447615  1 C  py                35     -2.447615  2 C  py         
+ 
+ Vector   32  Occ=0.000000D+00  E= 4.283381D-01  Symmetry=ag
+              MO Center= -1.3D-15, -8.8D-14,  1.3D-12, r^2= 8.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      5.021275  1 C  s                 27      5.021275  2 C  s          
+     3      4.414058  1 C  s                 26      4.414058  2 C  s          
+    48     -4.352468  3 H  s                 57     -4.352468  4 H  s          
+    66     -4.352468  5 H  s                 75     -4.352468  6 H  s          
+    10      1.434881  1 C  pz                33     -1.434881  2 C  pz         
+ 
+ Vector   33  Occ=0.000000D+00  E= 4.313898D-01  Symmetry=b2g
+              MO Center= -1.9D-15,  4.1D-15,  1.8D-14, r^2= 7.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      1.579844  1 C  px                34     -1.579844  2 C  px         
+     8      1.541862  1 C  px                31     -1.541862  2 C  px         
+    53     -1.057308  3 H  px                62     -1.057308  4 H  px         
+    71      1.057308  5 H  px                80      1.057308  6 H  px         
+     5      0.322358  1 C  px                28     -0.322358  2 C  px         
+ 
+ Vector   34  Occ=0.000000D+00  E= 4.535325D-01  Symmetry=b3g
+              MO Center= -2.7D-16, -6.3D-13,  1.6D-12, r^2= 7.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      3.147887  1 C  py                32     -3.147887  2 C  py         
+    20     -2.780320  1 C  d -1              43     -2.780320  2 C  d -1       
+    48      1.402604  3 H  s                 57     -1.402604  4 H  s          
+    66     -1.402604  5 H  s                 75      1.402604  6 H  s          
+    55      1.318991  3 H  pz                64     -1.318991  4 H  pz         
+ 
+ Vector   35  Occ=0.000000D+00  E= 4.635301D-01  Symmetry=b2u
+              MO Center=  1.6D-16,  9.4D-14, -1.4D-12, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      5.118725  3 H  s                 57     -5.118725  4 H  s          
+    66      5.118725  5 H  s                 75     -5.118725  6 H  s          
+     9     -2.958183  1 C  py                32     -2.958183  2 C  py         
+    20     -1.562153  1 C  d -1              43      1.562153  2 C  d -1       
+    54     -1.418110  3 H  py                63     -1.418110  4 H  py         
+ 
+ Vector   36  Occ=0.000000D+00  E= 4.879999D-01  Symmetry=b3u
+              MO Center=  1.7D-15,  1.7D-15, -1.5D-13, r^2= 4.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.189374  1 C  px                31      1.189374  2 C  px         
+    22     -1.126797  1 C  d  1              45      1.126797  2 C  d  1       
+    53     -0.804577  3 H  px                62     -0.804577  4 H  px         
+    71     -0.804577  5 H  px                80     -0.804577  6 H  px         
+    11      0.184262  1 C  px                34      0.184262  2 C  px         
+ 
+ Vector   37  Occ=0.000000D+00  E= 4.985381D-01  Symmetry=b1u
+              MO Center= -9.5D-16,  8.3D-13,  1.0D-11, r^2= 7.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     12.910440  1 C  s                 27    -12.910440  2 C  s          
+     3      6.177967  1 C  s                 26     -6.177967  2 C  s          
+    48     -5.624746  3 H  s                 57     -5.624746  4 H  s          
+    66      5.624746  5 H  s                 75      5.624746  6 H  s          
+    10      3.354423  1 C  pz                33      3.354423  2 C  pz         
+ 
+ Vector   38  Occ=0.000000D+00  E= 5.014259D-01  Symmetry=ag
+              MO Center= -3.7D-15,  1.2D-10, -1.3D-11, r^2= 6.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    21      1.721405  1 C  d  0              44      1.721405  2 C  d  0       
+    54      1.356147  3 H  py                63     -1.356147  4 H  py         
+    72      1.356147  5 H  py                81     -1.356147  6 H  py         
+     4      0.999805  1 C  s                 27      0.999805  2 C  s          
+    23      0.959066  1 C  d  2              46      0.959066  2 C  d  2       
+ 
+ Vector   39  Occ=0.000000D+00  E= 5.021215D-01  Symmetry=b2u
+              MO Center= -2.7D-16, -1.3D-10, -3.8D-13, r^2= 7.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      6.083733  3 H  s                 57     -6.083733  4 H  s          
+    66      6.083733  5 H  s                 75     -6.083733  6 H  s          
+     9     -3.590574  1 C  py                32     -3.590574  2 C  py         
+    54     -2.677416  3 H  py                63     -2.677416  4 H  py         
+    72     -2.677416  5 H  py                81     -2.677416  6 H  py         
+ 
+ Vector   40  Occ=0.000000D+00  E= 5.096903D-01  Symmetry=ag
+              MO Center=  2.0D-15,  6.1D-12, -9.3D-13, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      7.116927  1 C  s                 26      7.116927  2 C  s          
+    48     -3.415996  3 H  s                 57     -3.415996  4 H  s          
+    66     -3.415996  5 H  s                 75     -3.415996  6 H  s          
+    21     -1.702250  1 C  d  0              44     -1.702250  2 C  d  0       
+    55      1.551980  3 H  pz                64      1.551980  4 H  pz         
+ 
+ Vector   41  Occ=0.000000D+00  E= 5.333609D-01  Symmetry=b1u
+              MO Center=  1.7D-15,  3.1D-14,  1.1D-12, r^2= 6.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3     12.581643  1 C  s                 26    -12.581643  2 C  s          
+    10    -11.776053  1 C  pz                33    -11.776053  2 C  pz         
+     4    -10.503660  1 C  s                 27     10.503660  2 C  s          
+    48      5.512670  3 H  s                 57      5.512670  4 H  s          
+    66     -5.512670  5 H  s                 75     -5.512670  6 H  s          
+ 
+ Vector   42  Occ=0.000000D+00  E= 5.454683D-01  Symmetry=b1g
+              MO Center=  6.0D-16,  4.2D-15,  1.2D-14, r^2= 5.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    53     -1.343247  3 H  px                62      1.343247  4 H  px         
+    71     -1.343247  5 H  px                80      1.343247  6 H  px         
+    19      1.319307  1 C  d -2              42      1.319307  2 C  d -2       
+ 
+ Vector   43  Occ=0.000000D+00  E= 5.640549D-01  Symmetry=b3g
+              MO Center=  1.8D-16,  2.6D-12, -1.8D-13, r^2= 7.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     11.403431  3 H  s                 57    -11.403431  4 H  s          
+    66    -11.403431  5 H  s                 75     11.403431  6 H  s          
+     9     -7.982832  1 C  py                32      7.982832  2 C  py         
+    54     -3.740713  3 H  py                63     -3.740713  4 H  py         
+    72      3.740713  5 H  py                81      3.740713  6 H  py         
+ 
+ Vector   44  Occ=0.000000D+00  E= 5.926280D-01  Symmetry=b1u
+              MO Center=  1.9D-16, -1.0D-12, -3.5D-13, r^2= 6.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     24.745381  1 C  s                 27    -24.745381  2 C  s          
+    13     -7.276738  1 C  pz                36     -7.276738  2 C  pz         
+    48     -3.691952  3 H  s                 57     -3.691952  4 H  s          
+    66      3.691952  5 H  s                 75      3.691952  6 H  s          
+     3      2.195844  1 C  s                 26     -2.195844  2 C  s          
+ 
+ Vector   45  Occ=0.000000D+00  E= 6.294870D-01  Symmetry=b2g
+              MO Center=  2.2D-15,  1.6D-13,  2.5D-13, r^2= 5.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    22      3.172721  1 C  d  1              45      3.172721  2 C  d  1       
+     8      2.064523  1 C  px                31     -2.064523  2 C  px         
+    53      1.168943  3 H  px                62      1.168943  4 H  px         
+    71     -1.168943  5 H  px                80     -1.168943  6 H  px         
+     5      0.184665  1 C  px                28     -0.184665  2 C  px         
+ 
+ Vector   46  Occ=0.000000D+00  E= 6.843226D-01  Symmetry=b3u
+              MO Center=  6.6D-16, -1.9D-14, -7.6D-14, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.600290  1 C  px                31      1.600290  2 C  px         
+     5     -0.684171  1 C  px                28     -0.684171  2 C  px         
+    53     -0.644944  3 H  px                62     -0.644944  4 H  px         
+    71     -0.644944  5 H  px                80     -0.644944  6 H  px         
+    22     -0.315457  1 C  d  1              45      0.315457  2 C  d  1       
+ 
+ Vector   47  Occ=0.000000D+00  E= 6.942403D-01  Symmetry=b1u
+              MO Center= -7.1D-16, -1.8D-12,  2.3D-12, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     18.200557  1 C  pz                33     18.200557  2 C  pz         
+     3    -10.847924  1 C  s                 26     10.847924  2 C  s          
+    48    -10.395427  3 H  s                 57    -10.395427  4 H  s          
+    66     10.395427  5 H  s                 75     10.395427  6 H  s          
+    21     -5.365319  1 C  d  0              44      5.365319  2 C  d  0       
+ 
+ Vector   48  Occ=0.000000D+00  E= 7.094637D-01  Symmetry=b3g
+              MO Center=  6.2D-15, -3.0D-13,  2.8D-13, r^2= 7.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      7.883037  3 H  s                 57     -7.883037  4 H  s          
+    66     -7.883037  5 H  s                 75      7.883037  6 H  s          
+    12     -6.861401  1 C  py                35      6.861401  2 C  py         
+    20     -6.202163  1 C  d -1              43     -6.202163  2 C  d -1       
+    49      3.968790  3 H  s                 58     -3.968790  4 H  s          
+ 
+ Vector   49  Occ=0.000000D+00  E= 7.229873D-01  Symmetry=au
+              MO Center= -6.0D-15, -2.3D-13, -1.8D-14, r^2= 5.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      3.271034  1 C  d -2              42     -3.271034  2 C  d -2       
+    53     -1.933270  3 H  px                62      1.933270  4 H  px         
+    71      1.933270  5 H  px                80     -1.933270  6 H  px         
+    50      0.049650  3 H  px                59     -0.049650  4 H  px         
+    68     -0.049650  5 H  px                77      0.049650  6 H  px         
+ 
+ Vector   50  Occ=0.000000D+00  E= 8.118869D-01  Symmetry=ag
+              MO Center=  3.0D-16,  1.8D-14, -3.0D-14, r^2= 5.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10      2.282608  1 C  pz                33     -2.282608  2 C  pz         
+     3      1.102188  1 C  s                 26      1.102188  2 C  s          
+    55     -1.055232  3 H  pz                64     -1.055232  4 H  pz         
+    73      1.055232  5 H  pz                82      1.055232  6 H  pz         
+    13      1.047605  1 C  pz                36     -1.047605  2 C  pz         
+ 
+ Vector   51  Occ=0.000000D+00  E= 8.998130D-01  Symmetry=b2g
+              MO Center= -5.9D-16,  5.5D-14,  1.3D-14, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      4.605029  1 C  px                31     -4.605029  2 C  px         
+    22      1.643653  1 C  d  1              45      1.643653  2 C  d  1       
+     5     -0.688449  1 C  px                28      0.688449  2 C  px         
+    53     -0.498356  3 H  px                62     -0.498356  4 H  px         
+    71      0.498356  5 H  px                80      0.498356  6 H  px         
+ 
+ Vector   52  Occ=0.000000D+00  E= 9.907436D-01  Symmetry=b2u
+              MO Center=  1.4D-16,  2.5D-13, -1.1D-12, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      7.209284  3 H  s                 57     -7.209284  4 H  s          
+    66      7.209284  5 H  s                 75     -7.209284  6 H  s          
+     9     -5.470297  1 C  py                32     -5.470297  2 C  py         
+    55     -1.845781  3 H  pz                64      1.845781  4 H  pz         
+    73      1.845781  5 H  pz                82     -1.845781  6 H  pz         
+ 
+ Vector   53  Occ=0.000000D+00  E= 1.020897D+00  Symmetry=b1u
+              MO Center=  4.0D-16, -4.4D-13, -9.9D-14, r^2= 4.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10     12.783061  1 C  pz                33     12.783061  2 C  pz         
+    48     -7.074565  3 H  s                 57     -7.074565  4 H  s          
+    66      7.074565  5 H  s                 75      7.074565  6 H  s          
+    54      2.637377  3 H  py                63     -2.637377  4 H  py         
+    72     -2.637377  5 H  py                81      2.637377  6 H  py         
+ 
+ Vector   54  Occ=0.000000D+00  E= 1.088676D+00  Symmetry=b3g
+              MO Center= -1.1D-15, -5.5D-14,  1.1D-12, r^2= 4.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     12.379424  1 C  py                32    -12.379424  2 C  py         
+    20     -7.410698  1 C  d -1              43     -7.410698  2 C  d -1       
+    55      2.289765  3 H  pz                64     -2.289765  4 H  pz         
+    73      2.289765  5 H  pz                82     -2.289765  6 H  pz         
+    12      1.314481  1 C  py                35     -1.314481  2 C  py         
+ 
+ Vector   55  Occ=0.000000D+00  E= 1.245675D+00  Symmetry=ag
+              MO Center=  2.7D-16, -3.5D-12, -2.1D-12, r^2= 3.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      6.535038  1 C  s                 26      6.535038  2 C  s          
+    21     -3.214325  1 C  d  0              44     -3.214325  2 C  d  0       
+    48     -2.799906  3 H  s                 57     -2.799906  4 H  s          
+    66     -2.799906  5 H  s                 75     -2.799906  6 H  s          
+    10      2.523080  1 C  pz                33     -2.523080  2 C  pz         
+ 
+ Vector   56  Occ=0.000000D+00  E= 1.259625D+00  Symmetry=b2u
+              MO Center=  1.3D-15,  3.2D-12, -3.5D-13, r^2= 4.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      4.849915  3 H  s                 57     -4.849915  4 H  s          
+    66      4.849915  5 H  s                 75     -4.849915  6 H  s          
+     9     -4.301400  1 C  py                32     -4.301400  2 C  py         
+    20     -2.810548  1 C  d -1              43      2.810548  2 C  d -1       
+    54     -1.201740  3 H  py                63     -1.201740  4 H  py         
+ 
+ Vector   57  Occ=0.000000D+00  E= 1.276132D+00  Symmetry=b3u
+              MO Center= -3.2D-16, -3.8D-15, -1.0D-14, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      0.613584  1 C  d  1              40     -0.613584  2 C  d  1       
+    22     -0.597848  1 C  d  1              45      0.597848  2 C  d  1       
+     8      0.390389  1 C  px                31      0.390389  2 C  px         
+    50     -0.192021  3 H  px                59     -0.192021  4 H  px         
+    68     -0.192021  5 H  px                77     -0.192021  6 H  px         
+ 
+ Vector   58  Occ=0.000000D+00  E= 1.294435D+00  Symmetry=b1g
+              MO Center= -1.2D-15,  3.7D-15, -2.3D-15, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      0.677315  1 C  d -2              42      0.677315  2 C  d -2       
+    14     -0.562854  1 C  d -2              37     -0.562854  2 C  d -2       
+    53     -0.279818  3 H  px                62      0.279818  4 H  px         
+    71     -0.279818  5 H  px                80      0.279818  6 H  px         
+    50     -0.272789  3 H  px                59      0.272789  4 H  px         
+ 
+ Vector   59  Occ=0.000000D+00  E= 1.428260D+00  Symmetry=b1u
+              MO Center=  6.9D-16,  2.5D-13,  1.7D-12, r^2= 4.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10    -17.860624  1 C  pz                33    -17.860624  2 C  pz         
+     3     16.858852  1 C  s                 26    -16.858852  2 C  s          
+     4    -14.509144  1 C  s                 27     14.509144  2 C  s          
+    48      8.402303  3 H  s                 57      8.402303  4 H  s          
+    66     -8.402303  5 H  s                 75     -8.402303  6 H  s          
+ 
+ Vector   60  Occ=0.000000D+00  E= 1.491836D+00  Symmetry=ag
+              MO Center=  3.7D-19, -6.1D-14, -1.0D-14, r^2= 3.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      6.304581  1 C  s                 26      6.304581  2 C  s          
+    48     -4.084317  3 H  s                 57     -4.084317  4 H  s          
+    66     -4.084317  5 H  s                 75     -4.084317  6 H  s          
+     4      3.073299  1 C  s                 27      3.073299  2 C  s          
+    10      1.698780  1 C  pz                33     -1.698780  2 C  pz         
+ 
+ Vector   61  Occ=0.000000D+00  E= 1.552645D+00  Symmetry=b3g
+              MO Center= -6.3D-16,  3.3D-13,  2.4D-13, r^2= 5.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     13.877700  3 H  s                 57    -13.877700  4 H  s          
+    66    -13.877700  5 H  s                 75     13.877700  6 H  s          
+    20     -6.625855  1 C  d -1              43     -6.625855  2 C  d -1       
+    12     -5.632174  1 C  py                35      5.632174  2 C  py         
+     9     -4.413778  1 C  py                32      4.413778  2 C  py         
+ 
+ Vector   62  Occ=0.000000D+00  E= 1.584496D+00  Symmetry=au
+              MO Center=  1.3D-15,  2.6D-14,  9.8D-15, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    19      2.535052  1 C  d -2              42     -2.535052  2 C  d -2       
+    53     -1.039276  3 H  px                62      1.039276  4 H  px         
+    71      1.039276  5 H  px                80     -1.039276  6 H  px         
+    14     -0.623344  1 C  d -2              37      0.623344  2 C  d -2       
+    50     -0.352179  3 H  px                59      0.352179  4 H  px         
+ 
+ Vector   63  Occ=0.000000D+00  E= 1.609261D+00  Symmetry=ag
+              MO Center=  1.5D-17, -1.6D-14, -4.2D-13, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      3.334836  1 C  s                 26      3.334836  2 C  s          
+    10      2.137143  1 C  pz                33     -2.137143  2 C  pz         
+    48     -1.437711  3 H  s                 57     -1.437711  4 H  s          
+    66     -1.437711  5 H  s                 75     -1.437711  6 H  s          
+    54      0.766720  3 H  py                63     -0.766720  4 H  py         
+ 
+ Vector   64  Occ=0.000000D+00  E= 1.630294D+00  Symmetry=b2g
+              MO Center= -3.2D-17, -1.8D-14,  1.6D-14, r^2= 3.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    11      0.593235  1 C  px                34     -0.593235  2 C  px         
+    17     -0.473788  1 C  d  1              40     -0.473788  2 C  d  1       
+    50      0.474619  3 H  px                59      0.474619  4 H  px         
+    68     -0.474619  5 H  px                77     -0.474619  6 H  px         
+    22      0.322221  1 C  d  1              45      0.322221  2 C  d  1       
+ 
+ Vector   65  Occ=0.000000D+00  E= 1.709804D+00  Symmetry=b2u
+              MO Center=  1.0D-17,  2.8D-13, -9.3D-14, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      4.205944  3 H  s                 57     -4.205944  4 H  s          
+    66      4.205944  5 H  s                 75     -4.205944  6 H  s          
+     9     -3.415089  1 C  py                32     -3.415089  2 C  py         
+    54     -1.541886  3 H  py                63     -1.541886  4 H  py         
+    72     -1.541886  5 H  py                81     -1.541886  6 H  py         
+ 
+ Vector   66  Occ=0.000000D+00  E= 1.782881D+00  Symmetry=ag
+              MO Center= -3.0D-16, -2.6D-13, -1.5D-12, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      8.468057  1 C  s                 26      8.468057  2 C  s          
+    48     -3.988221  3 H  s                 57     -3.988221  4 H  s          
+    66     -3.988221  5 H  s                 75     -3.988221  6 H  s          
+     4      2.061868  1 C  s                 27      2.061868  2 C  s          
+    10      2.023099  1 C  pz                33     -2.023099  2 C  pz         
+ 
+ Vector   67  Occ=0.000000D+00  E= 1.828059D+00  Symmetry=b1u
+              MO Center= -3.0D-16, -2.2D-13,  2.7D-12, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    10    -20.075320  1 C  pz                33    -20.075320  2 C  pz         
+     3     18.950213  1 C  s                 26    -18.950213  2 C  s          
+    48      7.060795  3 H  s                 57      7.060795  4 H  s          
+    66     -7.060795  5 H  s                 75     -7.060795  6 H  s          
+    21      4.363605  1 C  d  0              44     -4.363605  2 C  d  0       
+ 
+ Vector   68  Occ=0.000000D+00  E= 1.838380D+00  Symmetry=b3u
+              MO Center=  3.6D-16,  1.7D-14, -1.8D-14, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    50      0.587659  3 H  px                59      0.587659  4 H  px         
+    68      0.587659  5 H  px                77      0.587659  6 H  px         
+    53     -0.412989  3 H  px                62     -0.412989  4 H  px         
+    71     -0.412989  5 H  px                80     -0.412989  6 H  px         
+    17      0.408244  1 C  d  1              40     -0.408244  2 C  d  1       
+ 
+ Vector   69  Occ=0.000000D+00  E= 1.882571D+00  Symmetry=b3g
+              MO Center=  1.1D-16, -2.3D-14,  1.2D-13, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9     10.675889  1 C  py                32    -10.675889  2 C  py         
+    20     -4.537090  1 C  d -1              43     -4.537090  2 C  d -1       
+    48     -3.321331  3 H  s                 57      3.321331  4 H  s          
+    66      3.321331  5 H  s                 75     -3.321331  6 H  s          
+    55      1.762139  3 H  pz                64     -1.762139  4 H  pz         
+ 
+ Vector   70  Occ=0.000000D+00  E= 1.888236D+00  Symmetry=b1u
+              MO Center= -4.4D-17,  6.2D-14,  1.9D-13, r^2= 3.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3     10.633310  1 C  s                 26    -10.633310  2 C  s          
+     4      9.500989  1 C  s                 27     -9.500989  2 C  s          
+    48     -4.043361  3 H  s                 57     -4.043361  4 H  s          
+    66      4.043361  5 H  s                 75      4.043361  6 H  s          
+    13     -1.900830  1 C  pz                36     -1.900830  2 C  pz         
+ 
+ Vector   71  Occ=0.000000D+00  E= 1.902676D+00  Symmetry=b2u
+              MO Center= -5.0D-17,  9.6D-14,  7.0D-15, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      4.744413  3 H  s                 57     -4.744413  4 H  s          
+    66      4.744413  5 H  s                 75     -4.744413  6 H  s          
+     9     -4.278150  1 C  py                32     -4.278150  2 C  py         
+    20     -1.486961  1 C  d -1              43      1.486961  2 C  d -1       
+    54     -1.285477  3 H  py                63     -1.285477  4 H  py         
+ 
+ Vector   72  Occ=0.000000D+00  E= 1.903092D+00  Symmetry=b1g
+              MO Center= -1.7D-19, -1.6D-14, -1.0D-14, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.709996  1 C  d -2              37      0.709996  2 C  d -2       
+    53      0.592468  3 H  px                62     -0.592468  4 H  px         
+    71      0.592468  5 H  px                80     -0.592468  6 H  px         
+    50     -0.570340  3 H  px                59      0.570340  4 H  px         
+    68     -0.570340  5 H  px                77      0.570340  6 H  px         
+ 
+ Vector   73  Occ=0.000000D+00  E= 2.129762D+00  Symmetry=b2g
+              MO Center= -2.2D-16,  1.7D-14,  1.2D-14, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.130828  1 C  d  1              40      1.130828  2 C  d  1       
+    22     -1.089118  1 C  d  1              45     -1.089118  2 C  d  1       
+    53     -0.527338  3 H  px                62     -0.527338  4 H  px         
+    71      0.527338  5 H  px                80      0.527338  6 H  px         
+     8     -0.504767  1 C  px                31      0.504767  2 C  px         
+ 
+ Vector   74  Occ=0.000000D+00  E= 2.192890D+00  Symmetry=au
+              MO Center=  9.1D-17, -1.8D-14,  5.9D-15, r^2= 2.5D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    14      0.854633  1 C  d -2              37     -0.854633  2 C  d -2       
+    50     -0.590799  3 H  px                59      0.590799  4 H  px         
+    68      0.590799  5 H  px                77     -0.590799  6 H  px         
+    53      0.367207  3 H  px                62     -0.367207  4 H  px         
+    71     -0.367207  5 H  px                80      0.367207  6 H  px         
+ 
+ Vector   75  Occ=0.000000D+00  E= 2.220056D+00  Symmetry=b1u
+              MO Center=  1.5D-16, -1.9D-14, -5.0D-13, r^2= 3.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3     19.365335  1 C  s                 26    -19.365335  2 C  s          
+    10    -12.801795  1 C  pz                33    -12.801795  2 C  pz         
+     4      7.012617  1 C  s                 27     -7.012617  2 C  s          
+    13     -1.980044  1 C  pz                36     -1.980044  2 C  pz         
+     2     -1.821838  1 C  s                 25      1.821838  2 C  s          
+ 
+ Vector   76  Occ=0.000000D+00  E= 2.349642D+00  Symmetry=ag
+              MO Center=  1.7D-17,  4.0D-14, -3.1D-13, r^2= 2.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.145464  1 C  s                 26      1.145464  2 C  s          
+    21      0.703275  1 C  d  0              44      0.703275  2 C  d  0       
+     7      0.651862  1 C  pz                30     -0.651862  2 C  pz         
+    51      0.651287  3 H  py                60     -0.651287  4 H  py         
+    69      0.651287  5 H  py                78     -0.651287  6 H  py         
+ 
+ Vector   77  Occ=0.000000D+00  E= 2.420638D+00  Symmetry=b3g
+              MO Center= -3.1D-17, -1.5D-13,  3.6D-14, r^2= 3.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      6.582513  1 C  py                32     -6.582513  2 C  py         
+    20     -6.118007  1 C  d -1              43     -6.118007  2 C  d -1       
+    48      2.931452  3 H  s                 57     -2.931452  4 H  s          
+    66     -2.931452  5 H  s                 75      2.931452  6 H  s          
+    54     -1.049159  3 H  py                63     -1.049159  4 H  py         
+ 
+ Vector   78  Occ=0.000000D+00  E= 2.525485D+00  Symmetry=b1u
+              MO Center=  1.1D-16,  1.2D-14,  2.2D-13, r^2= 2.7D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3     11.361435  1 C  s                 26    -11.361435  2 C  s          
+    10     -9.555137  1 C  pz                33     -9.555137  2 C  pz         
+    48      2.590429  3 H  s                 57      2.590429  4 H  s          
+    66     -2.590429  5 H  s                 75     -2.590429  6 H  s          
+    21      1.789121  1 C  d  0              44     -1.789121  2 C  d  0       
+ 
+ Vector   79  Occ=0.000000D+00  E= 2.535077D+00  Symmetry=ag
+              MO Center= -5.1D-18, -1.7D-14, -4.9D-14, r^2= 2.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.243128  1 C  s                 25      1.243128  2 C  s          
+     3     -0.962496  1 C  s                 26     -0.962496  2 C  s          
+    52      0.665544  3 H  pz                61      0.665544  4 H  pz         
+    70     -0.665544  5 H  pz                79     -0.665544  6 H  pz         
+    18     -0.638331  1 C  d  2              41     -0.638331  2 C  d  2       
+ 
+ Vector   80  Occ=0.000000D+00  E= 2.586846D+00  Symmetry=b2u
+              MO Center=  5.2D-18,  3.2D-15, -2.9D-14, r^2= 2.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48     -1.670086  3 H  s                 57      1.670086  4 H  s          
+    66     -1.670086  5 H  s                 75      1.670086  6 H  s          
+     9      1.521917  1 C  py                32      1.521917  2 C  py         
+     6      1.001304  1 C  py                29      1.001304  2 C  py         
+    15      0.904219  1 C  d -1              38     -0.904219  2 C  d -1       
+ 
+ Vector   81  Occ=0.000000D+00  E= 3.164614D+00  Symmetry=b1u
+              MO Center=  1.3D-17,  1.9D-13, -4.7D-14, r^2= 2.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3     23.547356  1 C  s                 26    -23.547356  2 C  s          
+    10    -14.218390  1 C  pz                33    -14.218390  2 C  pz         
+     4      4.148940  1 C  s                 27     -4.148940  2 C  s          
+    21      3.431128  1 C  d  0              44     -3.431128  2 C  d  0       
+    48      2.105837  3 H  s                 57      2.105837  4 H  s          
+ 
+ Vector   82  Occ=0.000000D+00  E= 3.182926D+00  Symmetry=b3g
+              MO Center=  4.0D-17, -4.9D-15,  2.2D-14, r^2= 2.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    48      2.808703  3 H  s                 57     -2.808703  4 H  s          
+    66     -2.808703  5 H  s                 75      2.808703  6 H  s          
+    15     -1.913861  1 C  d -1              38     -1.913861  2 C  d -1       
+     9     -1.722101  1 C  py                32      1.722101  2 C  py         
+    12     -1.419480  1 C  py                35      1.419480  2 C  py         
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          72.691697552106           0.000000000000           0.000000000000
+           0.000000000000          60.270006716700           0.000000000000
+           0.000000000000           0.000000000000          12.421690835407
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -8.000000     -8.000000     16.000000
+ 
+     1   1 0 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+ 
+     2   2 0 0    -11.676314     -5.838157     -5.838157      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -9.136346    -10.730796    -10.730796     12.325246
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -9.204639    -25.048528    -25.048528     40.892417
+ 
+
+ Parallel integral file used      22 records with       0 large values
+
+
+ Task  times  cpu:        2.0s     wall:        2.0s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls:  288      288     3.79e+04 1.27e+04 1.39e+04    0        0     1926     
+number of processes/call 4.86e+01 5.18e+01 1.33e+01 0.00e+00 0.00e+00
+bytes total:             5.68e+07 1.71e+07 3.07e+07 0.00e+00 0.00e+00 1.54e+04
+bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 2097888 bytes
+ 
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+                 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
+              T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
+                        E. Apra, T.L. Windus, W.A. de Jong
+                 "NWChem: a comprehensive and scalable open-source
+                  solution for large scale molecular simulations"
+                      Comput. Phys. Commun. 181, 1477 (2010)
+                           doi:10.1016/j.cpc.2010.04.018
+ 
+                                      AUTHORS
+                                      -------
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
+        J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
+    S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
+      Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+    M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart,
+      Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown,
+      G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall,
+      J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt,
+      P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall,
+    D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson,
+     J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        3.6s     wall:        3.9s
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        22	        57
+	current total bytes		         0	         0
+	maximum total bytes		  26763808	  22513544
+	maximum total K-bytes		     26764	     22514
+	maximum total M-bytes		        27	        23
diff --git a/QA/tests/libxc_tddftgrad_h2/libxc_tddftgrad_h2.nw b/QA/tests/libxc_tddftgrad_h2/libxc_tddftgrad_h2.nw
new file mode 100644
index 00000000000..b6d5c0069fb
--- /dev/null
+++ b/QA/tests/libxc_tddftgrad_h2/libxc_tddftgrad_h2.nw
@@ -0,0 +1,36 @@
+echo
+#https://github.com/nwchemgit/nwchem/issues/228
+title "H2"
+
+start h2
+
+geometry 
+  H     0.00000000      0.00000000      0.0000000
+  H     0.              0.              0.7299595  
+  symmetry c2v
+end
+
+basis 
+  * library 6-31G
+end
+
+dft
+xc pbe0
+end
+
+tddft
+  nroots 5
+  notriplet
+  civecs
+  grad
+   root 1
+  end
+  end
+  
+task tddft gradient     
+
+dft
+xc hyb_gga_xc_pbeh
+end
+
+task tddft gradient
diff --git a/QA/tests/libxc_tddftgrad_h2/libxc_tddftgrad_h2.out b/QA/tests/libxc_tddftgrad_h2/libxc_tddftgrad_h2.out
new file mode 100644
index 00000000000..b9e6badf30c
--- /dev/null
+++ b/QA/tests/libxc_tddftgrad_h2/libxc_tddftgrad_h2.out
@@ -0,0 +1,1149 @@
+ argument  1 = /Users/edo/nwchem/nwchem/QA/tests/libxc_tddftgrad_h2/libxc_tddftgrad_h2.nw
+ 0nheap value is              13107201
+
+
+
+============================== echo of input deck ==============================
+echo
+#https://github.com/nwchemgit/nwchem/issues/228
+title "H2"
+
+start h2
+
+geometry
+  H     0.00000000      0.00000000      0.0000000
+  H     0.              0.              0.7299595
+  symmetry c2v
+end
+
+basis
+  * library 6-31G
+end
+
+dft
+xc pbe0
+end
+
+tddft
+  nroots 5
+  notriplet
+  civecs
+  grad
+   root 1
+  end
+  end
+
+task tddft gradient
+
+dft
+xc hyb_gga_xc_pbeh
+end
+
+task tddft gradient
+================================================================================
+
+
+                                         
+                                         
+
+
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+
+
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem
+    date            = Fri Jul  2 17:39:17 2021
+
+    compiled        = Tue_Jun_29_16:39:45_2021
+    source          = /Users/edo/nwchem/nwchem
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-2706-g6b694a93b3
+    ga revision     = 5.8.0
+    use scalapack   = F
+    input           = /Users/edo/nwchem/nwchem/QA/tests/libxc_tddftgrad_h2/libxc_tddftgrad_h2.nw
+    prefix          = h2.
+    data base       = ./h2.db
+    status          = startup
+    nproc           =        1
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+
+  0 permanent = .
+  0 scratch   = .
+
+
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+                                        H2
+                                        --
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ Turning off AUTOSYM since
+ SYMMETRY directive was detected!
+
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping    0.0000000000000000     
+  no constraints, skipping    0.0000000000000000     
+
+
+                             Geometry "geometry" -> ""
+                             -------------------------
+
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 H                    1.0000     0.00000000     0.00000000    -0.36497975
+    2 H                    1.0000     0.00000000     0.00000000     0.36497975
+
+      Atomic Mass 
+      ----------- 
+
+      H                  1.007825
+
+
+ Effective nuclear repulsion energy (a.u.)       0.7249405604
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+
+      Symmetry information
+      --------------------
+
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     2
+
+      Symmetry unique atoms
+
+     1    2
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       0.72996
+
+
+            XYZ format geometry
+            -------------------
+     2
+ geometry
+ H                     0.00000000     0.00000000    -0.36497975
+ H                     0.00000000     0.00000000     0.36497975
+
+
+
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                           6-31G                    on all atoms 
+
+
+ tddft_input: filename not found; default name will be used
+ 10nheap value is              13107196
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                                        H2
+
+
+                      Basis "ao basis" -> "ao basis" (cartesian)
+                      -----
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.87311370E+01  0.033495
+  1 S  2.82539370E+00  0.234727
+  1 S  6.40121700E-01  0.813757
+
+  2 S  1.61277800E-01  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           6-31G                   2        2   2s
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           6-31G                   2        2   2s
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1          4
+        a2          0
+        b1          0
+        b2          0
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     2
+          No. of electrons :     2
+           Alpha electrons :     1
+            Beta electrons :     1
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:     4
+                     number of shells:     4
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+                         PBE0 Method XC Functional
+                     Hartree-Fock (Exact) Exchange  0.250          
+          PerdewBurkeErnzerhof Exchange Functional  0.750          
+            Perdew 1991 LDA Correlation Functional  1.000 local    
+           PerdewBurkeErnz. Correlation Functional  1.000 non-local
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          H                   0.35       45           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    90
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:          -0.99646508
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =      -0.847394
+ 1-e energy   =      -2.230586
+ 2-e energy   =       0.658251
+ HOMO         =      -0.586448
+ LUMO         =       0.178256
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 a1          4 a1      
+
+   Time after variat. SCF:      0.0
+   Time prior to 1st pass:      0.0
+
+ Grid_pts file          = ./h2.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     15        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.63             6630668
+          Stack Space remaining (MW):       13.11            13107060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -1.1619247384 -1.89D+00  1.93D-02  8.53D-03     0.1
+ d= 0,ls=0.0,diis     2     -1.1637388386 -1.81D-03  1.91D-03  1.00D-04     0.1
+ d= 0,ls=0.0,diis     3     -1.1637605149 -2.17D-05  3.14D-07  1.25D-10     0.1
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+ d= 0,ls=0.0,diis     4     -1.1637605149 -7.35D-12  1.82D-06  9.10D-11     0.1
+
+
+         Total DFT energy =       -1.163760514921
+      One electron energy =       -2.509768891568
+           Coulomb energy =        1.316171483134
+    Exchange-Corr. energy =       -0.695103666887
+ Nuclear repulsion energy =        0.724940560401
+
+ Numeric. integr. density =        1.999999937126
+
+     Total iterative time =      0.1s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                1.0          1.0
+                     a2                0.0          0.0
+                     b1                0.0          0.0
+                     b2                0.0          0.0
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-4.445184D-01  Symmetry=a1
+              MO Center=  0.0D+00,  0.0D+00, -5.9D-10, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.333174  1 H  s                  3      0.333174  2 H  s          
+     2      0.265131  1 H  s                  4      0.265131  2 H  s          
+
+ Vector    2  Occ=0.000000D+00  E= 1.189397D-01  Symmetry=a1
+              MO Center=  0.0D+00,  0.0D+00,  4.4D-10, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.672664  1 H  s                  4     -1.672664  2 H  s          
+     1      0.175474  1 H  s                  3     -0.175474  2 H  s          
+
+ Vector    3  Occ=0.000000D+00  E= 6.002237D-01  Symmetry=a1
+              MO Center=  0.0D+00,  0.0D+00, -6.9D-10, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.759841  1 H  s                  3      0.759841  2 H  s          
+     2     -0.687238  1 H  s                  4     -0.687238  2 H  s          
+
+ Vector    4  Occ=0.000000D+00  E= 1.153841D+00  Symmetry=a1
+              MO Center=  0.0D+00,  0.0D+00,  8.4D-10, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.440302  1 H  s                  4     -1.440302  2 H  s          
+     1     -1.123869  1 H  s                  3      1.123869  2 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           0.958849250615           0.000000000000           0.000000000000
+           0.000000000000           0.958849250615           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -1.000000     -1.000000      2.000000
+
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1      0.000000      0.000000      0.000000      0.000000
+
+     2   2 0 0     -1.486610     -0.743305     -0.743305      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -1.486610     -0.743305     -0.743305      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -1.180067     -1.065736     -1.065736      0.951405
+
+                                NWChem TDDFT Module
+                                -------------------
+
+
+                                        H2
+
+
+            General Information
+            -------------------
+           No. of orbitals :       8
+            Alpha orbitals :       4
+             Beta orbitals :       4
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :       4
+        Use of symmetry is : off
+      Symmetry adaption is : on 
+         Schwarz screening :  0.10D-07
+
+              XC Information
+              --------------
+                  PBE0 Method XC Functional
+              Hartree-Fock (Exact) Exchange   0.25          
+   PerdewBurkeErnzerhof Exchange Functional   0.75          
+     Perdew 1991 LDA Correlation Functional   1.00 local    
+    PerdewBurkeErnz. Correlation Functional   1.00 non-local
+
+             TDDFT Information
+             -----------------
+          Calculation type : TDDFT             
+         Wavefunction type : Restricted singlets
+          No. of electrons :       2
+           Alpha electrons :       1
+            Beta electrons :       1
+              No. of roots :       5
+          Max subspacesize :    5000
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Optimal
+        Davidson threshold :  0.10D-03
+
+            Memory Information
+            ------------------
+          Available GA space size is          26214384 doubles
+          Available MA space size is          19922260 doubles
+          Length of a trial vector is            3
+          Algorithm : Incore multiple tensor contraction
+          Estimated peak GA usage is             60734 doubles
+          Estimated peak MA usage is             18000 doubles
+
+    3 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    1    2 a1       -0.445     0.119    15.332
+    2    1    1    3 a1       -0.445     0.600    28.429
+    3    1    1    4 a1       -0.445     1.154    43.494
+--------------------------------------------------------
+          Number of roots decreased from         5 to    3
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1      3       3     0.27E-09   0.10+100        0.0
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+
+  Ground state a1         -1.163760514921 a.u.
+
+  ----------------------------------------------------------------------------
+  Root   1 singlet a1             0.547529230 a.u.               14.8990 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z  1.30171
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.6185114132
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.6185114132
+
+     Occ.    1  a1  ---  Virt.    2  a1   1.00083 X
+     Occ.    1  a1  ---  Virt.    2  a1  -0.07258 Y
+     Occ.    1  a1  ---  Virt.    4  a1   0.07423 X
+  ----------------------------------------------------------------------------
+  Root   2 singlet a1             1.043449022 a.u.               28.3937 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX  1.14711  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  1.14711  YZ  0.00000  ZZ  1.07350
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000109
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000109
+
+     Occ.    1  a1  ---  Virt.    3  a1   1.00139 X
+     Occ.    1  a1  ---  Virt.    3  a1  -0.05279 Y
+  ----------------------------------------------------------------------------
+  Root   3 singlet a1             1.587689192 a.u.               43.2032 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.27100
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0777325944
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0777325944
+
+     Occ.    1  a1  ---  Virt.    2  a1  -0.07963 X
+     Occ.    1  a1  ---  Virt.    2  a1   0.05224 Y
+     Occ.    1  a1  ---  Virt.    4  a1   0.99900 X
+
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =     -1.163760514921
+        Excitation energy =      0.547529230210
+     Excited state energy =     -0.616231284710
+
+  stored tddft:energy  -0.61623128471042499     
+ fn_civecs: ./h2.civecs_singlet                                                                                                                                                                                                                                            
+
+  CI vectors are stored in ./h2.civecs_singlet             
+
+
+                           NWChem TDDFT Gradient Module
+                           ----------------------------
+
+
+ ./h2.civecs_singlet                                                                                                                                                                                                                                            
+                                        H2
+
+
+ Calculated gradients of:
+ Number of Singlet roots   1
+ Singlet roots    1
+
+ Start at time  cpu:        0.2s  wall:        0.2s
+
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.54752922996623
+
+
+Iterative solution of linear equations
+  No. of variables        3
+  No. of equations        1
+  Maximum subspace       40
+        Iterations      250
+       Convergence  1.0D-04
+        Start time      0.4
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      1    3.67D-02       0.4
+     2      2    1.91D-10       0.4
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0      0.000000
+     1   0 0 1      0.000000
+
+     2   2 0 0     -1.945524
+     2   1 1 0      0.000000
+     2   1 0 1      0.000000
+     2   0 2 0     -1.945524
+     2   0 1 1      0.000000
+     2   0 0 2     -4.503833
+
+
+     No. of electrons (tr(P*S)):     0.2000000E+01
+
+
+
+                         Root   1
+
+                         TDDFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 H       0.000000   0.000000  -0.689712    0.000000  -0.000000   0.203464
+   2 H       0.000000   0.000000   0.689712   -0.000000  -0.000000  -0.203464
+
+ TDDFT Gradient time  cpu:        0.4s  wall:        0.4s
+
+ Task  times  cpu:        0.6s     wall:        0.6s
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+ 10nheap value is               6815100
+
+                                 NWChem DFT Module
+                                 -----------------
+
+
+                                        H2
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ H                           6-31G                   2        2   2s
+
+
+      Symmetry analysis of basis
+      --------------------------
+
+        a1          4
+        a2          0
+        b1          0
+        b2          0
+
+  Caching 1-el integrals 
+
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     2
+          No. of electrons :     2
+           Alpha electrons :     1
+            Beta electrons :     1
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          AO basis - number of functions:     4
+                     number of shells:     4
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.250          
+                                   hyb_gga_xc_pbeh  1.000
+
+             Grid Information
+             ----------------
+          Grid used for XC integration:  medium    
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          H                   0.35       45           5.0       434
+          Grid pruning is: on 
+          Number of quadrature shells:    90
+          Spatial weights used:  Erf1
+
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+H2
+
+
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+
+  Numbering of irreducible representations: 
+
+     1 a1          2 a2          3 b1          4 b2      
+
+  Orbital symmetries:
+
+     1 a1          2 a1          3 a1          4 a1      
+
+   Time after variat. SCF:      0.6
+   Time prior to 1st pass:      0.6
+
+ Grid_pts file          = ./h2.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     15        Max. recs in file   = *********
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):        6.63             6630668
+          Stack Space remaining (MW):       13.11            13107060
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1     -1.1637605149 -1.89D+00  5.18D-10  2.44D-18     0.7
+  Singularity in Pulay matrix. Error and Fock matrices removed. 
+ d= 0,ls=0.0,diis     2     -1.1637605149 -2.22D-16  1.46D-10  3.16D-19     0.7
+
+
+         Total DFT energy =       -1.163760514916
+      One electron energy =       -2.509770777822
+           Coulomb energy =        1.316175419609
+    Exchange-Corr. energy =       -0.695105717104
+ Nuclear repulsion energy =        0.724940560401
+
+ Numeric. integr. density =        1.999999937126
+
+     Total iterative time =      0.1s
+
+
+
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                1.0          1.0
+                     a2                0.0          0.0
+                     b1                0.0          0.0
+                     b2                0.0          0.0
+
+
+                       DFT Final Molecular Orbital Analysis
+                       ------------------------------------
+
+ Vector    1  Occ=2.000000D+00  E=-4.445184D-01  Symmetry=a1
+              MO Center=  0.0D+00,  0.0D+00, -6.1D-11, r^2= 7.1D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.333174  1 H  s                  3      0.333174  2 H  s          
+     2      0.265131  1 H  s                  4      0.265131  2 H  s          
+
+ Vector    2  Occ=0.000000D+00  E= 1.189397D-01  Symmetry=a1
+              MO Center=  0.0D+00,  0.0D+00,  4.4D-11, r^2= 1.9D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.672664  1 H  s                  4     -1.672664  2 H  s          
+     1      0.175474  1 H  s                  3     -0.175474  2 H  s          
+
+ Vector    3  Occ=0.000000D+00  E= 6.002237D-01  Symmetry=a1
+              MO Center=  0.0D+00,  0.0D+00, -8.7D-11, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.759841  1 H  s                  3      0.759841  2 H  s          
+     2     -0.687238  1 H  s                  4     -0.687238  2 H  s          
+
+ Vector    4  Occ=0.000000D+00  E= 1.153841D+00  Symmetry=a1
+              MO Center=  0.0D+00,  0.0D+00,  1.0D-10, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.440302  1 H  s                  4     -1.440302  2 H  s          
+     1     -1.123869  1 H  s                  3      1.123869  2 H  s          
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           0.958849250615           0.000000000000           0.000000000000
+           0.000000000000           0.958849250615           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -1.000000     -1.000000      2.000000
+
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1      0.000000      0.000000      0.000000      0.000000
+
+     2   2 0 0     -1.486610     -0.743305     -0.743305      0.000000
+     2   1 1 0      0.000000      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -1.486610     -0.743305     -0.743305      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -1.180067     -1.065736     -1.065736      0.951405
+
+                                NWChem TDDFT Module
+                                -------------------
+
+
+                                        H2
+
+
+            General Information
+            -------------------
+           No. of orbitals :       8
+            Alpha orbitals :       4
+             Beta orbitals :       4
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :       4
+        Use of symmetry is : off
+      Symmetry adaption is : on 
+         Schwarz screening :  0.10D-07
+
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+              Hartree-Fock (Exact) Exchange   0.25          
+                                   hyb_gga_xc_pbeh  1.000
+
+             TDDFT Information
+             -----------------
+          Calculation type : TDDFT             
+         Wavefunction type : Restricted singlets
+          No. of electrons :       2
+           Alpha electrons :       1
+            Beta electrons :       1
+              No. of roots :       3
+          Max subspacesize :    4600
+            Max iterations :     100
+               Target root :       1
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Optimal
+        Davidson threshold :  0.10D-03
+
+            Memory Information
+            ------------------
+          Available GA space size is          26214384 doubles
+          Available MA space size is          19922260 doubles
+          Length of a trial vector is            3
+          Algorithm : Incore multiple tensor contraction
+          Estimated peak GA usage is             55666 doubles
+          Estimated peak MA usage is              6600 doubles
+
+    3 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    1    2 a1       -0.445     0.119    15.332
+    2    1    1    3 a1       -0.445     0.600    28.429
+    3    1    1    4 a1       -0.445     1.154    43.494
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Restricted singlet excited states
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1      3       3     0.27E-09   0.10+100        0.1
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+
+  Ground state a1         -1.163760514916 a.u.
+
+  ----------------------------------------------------------------------------
+  Root   1 singlet a1             0.547529230 a.u.               14.8990 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z  1.30171
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.6185114132
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.6185114132
+
+     Occ.    1  a1  ---  Virt.    2  a1   1.00083 X
+     Occ.    1  a1  ---  Virt.    2  a1  -0.07258 Y
+     Occ.    1  a1  ---  Virt.    4  a1   0.07423 X
+  ----------------------------------------------------------------------------
+  Root   2 singlet a1             1.043449022 a.u.               28.3937 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX  1.14711  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  1.14711  YZ  0.00000  ZZ  1.07350
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000109
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000109
+
+     Occ.    1  a1  ---  Virt.    3  a1   1.00139 X
+     Occ.    1  a1  ---  Virt.    3  a1  -0.05279 Y
+  ----------------------------------------------------------------------------
+  Root   3 singlet a1             1.587689192 a.u.               43.2032 eV 
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.27100
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0777325944
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0777325944
+
+     Occ.    1  a1  ---  Virt.    2  a1  -0.07963 X
+     Occ.    1  a1  ---  Virt.    2  a1   0.05224 Y
+     Occ.    1  a1  ---  Virt.    4  a1   0.99900 X
+
+              Target root =      1
+          Target symmetry = none
+      Ground state energy =     -1.163760514916
+        Excitation energy =      0.547529230271
+     Excited state energy =     -0.616231284645
+
+  stored tddft:energy  -0.61623128464460442     
+ fn_civecs: ./h2.civecs_singlet                                                                                                                                                                                                                                            
+
+  CI vectors are stored in ./h2.civecs_singlet             
+
+
+                           NWChem TDDFT Gradient Module
+                           ----------------------------
+
+
+ ./h2.civecs_singlet                                                                                                                                                                                                                                            
+                                        H2
+
+
+ Calculated gradients of:
+ Number of Singlet roots   1
+ Singlet roots    1
+
+ Start at time  cpu:        0.7s  wall:        0.7s
+
+ nroot:                     1
+TDDFT Energy Check(  1) =       0.54752923002723
+
+
+Iterative solution of linear equations
+  No. of variables        3
+  No. of equations        1
+  Maximum subspace       40
+        Iterations      250
+       Convergence  1.0D-04
+        Start time      1.0
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      1    3.67D-02       1.0
+     2      2    1.91D-10       1.0
+
+     Multipole analysis of the density
+     ---------------------------------
+
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+
+     1   1 0 0      0.000000
+     1   0 1 0      0.000000
+     1   0 0 1      0.000000
+
+     2   2 0 0     -1.945524
+     2   1 1 0      0.000000
+     2   1 0 1      0.000000
+     2   0 2 0     -1.945524
+     2   0 1 1      0.000000
+     2   0 0 2     -4.503833
+
+
+     No. of electrons (tr(P*S)):     0.2000000E+01
+
+
+
+                         Root   1
+
+                         TDDFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 H       0.000000   0.000000  -0.689712    0.000000  -0.000000   0.203464
+   2 H       0.000000   0.000000   0.689712   -0.000000  -0.000000  -0.203464
+
+ TDDFT Gradient time  cpu:        0.5s  wall:        0.5s
+
+ Task  times  cpu:        0.7s     wall:        0.7s
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls: 1068     1058     3.18e+04 2205     1.80e+04  152        0      393     
+number of processes/call 2.38e+14 4.84e+14 6.15e+13 0.00e+00 0.00e+00
+bytes total:             1.09e+06 1.17e+05 6.70e+05 1.28e+02 0.00e+00 3.14e+03
+bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 363600 bytes
+MA_summarize_allocated_blocks: starting scan ...
+heap block 'gridpts', handle 82, address 0x7fc8afc01398:
+	type of elements:		double precision
+	number of elements:		6291456
+	address of client space:	0x7fc8afc01400
+	index for client space:		17561905149293
+	total number of bytes:		50331760
+MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         1	         0
+	maximum number of blocks	        22	       112
+	current total bytes		  50331760	         0
+	maximum total bytes		  51811832	  22509736
+	maximum total K-bytes		     51812	     22510
+	maximum total M-bytes		        52	        23
+
+
+                                NWChem Input Module
+                                -------------------
+
+
+
+
+
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:        1.3s     wall:        1.3s
diff --git a/QA/tests/libxc_tddftgrad_n2_uks/libxc_tddftgrad_n2_uks.nw b/QA/tests/libxc_tddftgrad_n2_uks/libxc_tddftgrad_n2_uks.nw
new file mode 100644
index 00000000000..47145a88ed6
--- /dev/null
+++ b/QA/tests/libxc_tddftgrad_n2_uks/libxc_tddftgrad_n2_uks.nw
@@ -0,0 +1,45 @@
+# Test case for TDDFT analytical gradients for the N2 molecule
+# using BNL/3-21G.
+
+echo
+
+start tddftgrad_n2_uks
+
+title "Unrestricted N2 TDDFT Gradients with BNL/3-21G"
+
+geometry nocenter
+N     0.00000000    0.00000000   -0.56556494
+N     0.00000000    0.00000000    0.56556494
+symmetry c1
+end
+
+basis spherical
+ * library "3-21G"
+end
+
+dft
+ xc xbnl07 0.90 lyp 1.00 hfexch 1.00
+cam 0.50 cam_alpha 0.0 cam_beta 1.0
+ odft
+ direct
+ grid euler
+ grid xfine
+end
+
+tddft
+ nroots 10
+ notriplet
+ target 6
+ civecs
+ grad
+   root 6
+ end
+end
+task tddft gradient
+
+
+dft
+xc hyb_gga_xc_lb07
+end
+
+task tddft gradient
diff --git a/QA/tests/libxc_tddftgrad_n2_uks/libxc_tddftgrad_n2_uks.out b/QA/tests/libxc_tddftgrad_n2_uks/libxc_tddftgrad_n2_uks.out
new file mode 100644
index 00000000000..540e24896ed
--- /dev/null
+++ b/QA/tests/libxc_tddftgrad_n2_uks/libxc_tddftgrad_n2_uks.out
@@ -0,0 +1,2059 @@
+ argument  1 = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_tddftgrad_n2_uks/libxc_tddftgrad_n2_uks.nw
+ 
+
+
+============================== echo of input deck ==============================
+# Test case for TDDFT analytical gradients for the N2 molecule
+# using BNL/3-21G.
+
+echo
+
+start tddftgrad_n2_uks
+
+title "Unrestricted N2 TDDFT Gradients with BNL/3-21G"
+
+geometry nocenter
+N     0.00000000    0.00000000   -0.56556494
+N     0.00000000    0.00000000    0.56556494
+symmetry c1
+end
+
+basis spherical
+ * library "3-21G"
+end
+
+dft
+ xc xbnl07 0.90 lyp 1.00 hfexch 1.00
+cam 0.50 cam_alpha 0.0 cam_beta 1.0
+ odft
+ direct
+ grid euler
+ grid xfine
+end
+
+tddft
+ nroots 10
+ notriplet
+ target 6
+ civecs
+ grad
+   root 6
+ end
+end
+task tddft gradient
+
+
+dft
+xc hyb_gga_xc_lb07
+end
+
+task tddft gradient
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = WE40672
+    program         = /Users/edo/nwchem/nwchem-cache1/bin/MACX64/nwchem
+    date            = Fri Jul  2 16:29:37 2021
+
+    compiled        = Thu_Jul_01_19:18:10_2021
+    source          = /Users/edo/nwchem/nwchem-cache1
+    nwchem branch   = 7.0.0
+    nwchem revision = 81fb0583ab
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /Users/edo/nwchem/nwchem-cache1/QA/tests/libxc_tddftgrad_n2_uks/libxc_tddftgrad_n2_uks.nw
+    prefix          = tddftgrad_n2_uks.
+    data base       = ./tddftgrad_n2_uks.db
+    status          = startup
+    nproc           =        2
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = .
+  0 scratch   = .
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+                  Unrestricted N2 TDDFT Gradients with BNL/3-21G
+                  ----------------------------------------------
+
+ Scaling coordinates for geometry "geometry" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ Turning off AUTOSYM since
+ SYMMETRY directive was detected!
+ 
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                             Geometry "geometry" -> ""
+                             -------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 N                    7.0000     0.00000000     0.00000000    -0.56556494
+    2 N                    7.0000     0.00000000     0.00000000     0.56556494
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      N                 14.003070
+ 
+
+ Effective nuclear repulsion energy (a.u.)      22.9237028032
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       1.13113
+ 
+ 
+            XYZ format geometry
+            -------------------
+     2
+ geometry
+ N                     0.00000000     0.00000000    -0.56556494
+ N                     0.00000000     0.00000000     0.56556494
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 N                |   1 N                |     2.13753  |     1.13113
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          1
+ ==============================================================================
+
+
+
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ *                           3-21G                    on all atoms 
+
+
+ tddft_input: filename not found; default name will be used
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                  Unrestricted N2 TDDFT Gradients with BNL/3-21G
+ 
+ 
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  N (Nitrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  2.42766000E+02  0.059866
+  1 S  3.64851000E+01  0.352955
+  1 S  7.81449000E+00  0.706513
+ 
+  2 S  5.42522000E+00 -0.413301
+  2 S  1.14915000E+00  1.224420
+ 
+  3 P  5.42522000E+00  0.237972
+  3 P  1.14915000E+00  0.858953
+ 
+  4 S  2.83205000E-01  1.000000
+ 
+  5 P  2.83205000E-01  1.000000
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ N                           3-21G                   5        9   3s2p
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ N                           3-21G                   5        9   3s2p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    14
+           Alpha electrons :     7
+            Beta electrons :     7
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    18
+                     number of shells:    10
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+                     Hartree-Fock (Exact) Exchange  1.000          
+                   LC-BNL 2007 Exchange Functional  0.900 local    
+              Lee-Yang-Parr Correlation Functional  1.000          
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.50
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          N                   0.65       74           5.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   148
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:        -108.02672284
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -108.456200
+ 1-e energy   =    -192.249764
+ 2-e energy   =      60.869860
+ HOMO         =      -0.393662
+ LUMO         =       0.047550
+ 
+   Time after variat. SCF:      0.1
+   Time prior to 1st pass:      0.1
+
+ Grid_pts file          = ./tddftgrad_n2_uks.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     40        Max. recs in file   =    553063
+
+ Grid integrated density:      13.999999638800
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.62            12615108
+          Stack Space remaining (MW):       13.11            13106924
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -106.9266480110 -1.30D+02  9.20D-03  1.35D-01     0.2
+                                                     9.20D-03  1.35D-01
+ Grid integrated density:      13.999999654419
+ Requested integration accuracy:   0.10E-07
+ d= 0,ls=0.0,diis     2   -106.9497770187 -2.31D-02  1.78D-03  2.35D-03     0.2
+                                                     1.78D-03  2.35D-03
+ d= 0,ls=0.0,diis     3   -106.9505126138 -7.36D-04  3.79D-04  1.62D-04     0.3
+                                                     3.79D-04  1.62D-04
+ d= 0,ls=0.0,diis     4   -106.9505777674 -6.52D-05  9.31D-05  1.60D-06     0.4
+                                                     9.31D-05  1.60D-06
+ d= 0,ls=0.0,diis     5   -106.9505785887 -8.21D-07  1.05D-05  3.58D-09     0.4
+                                                     1.05D-05  3.58D-09
+ d= 0,ls=0.0,diis     6   -106.9505785913 -2.62D-09  5.43D-08  1.98D-12     0.5
+                                                     5.43D-08  1.98D-12
+
+
+         Total DFT energy =     -106.950578591289
+      One electron energy =     -191.867864008581
+           Coulomb energy =       73.618860119084
+    Exchange-Corr. energy =      -11.625277505033
+ Nuclear repulsion energy =       22.923702803241
+
+ Numeric. integr. density =       13.999999973272
+
+     Total iterative time =      0.4s
+
+
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.396180D+01
+              MO Center=  2.7D-11, -2.2D-11,  6.6D-05, r^2= 3.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.694340  1 N  s                 10     -0.694421  2 N  s          
+     2      0.082881  1 N  s                 11     -0.082890  2 N  s          
+     6     -0.063455  1 N  s                 15      0.063458  2 N  s          
+     9     -0.025333  1 N  pz                18     -0.025334  2 N  pz         
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.395936D+01
+              MO Center=  3.1D-11, -2.8D-11, -6.6D-05, r^2= 3.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.694228  1 N  s                 10      0.694148  2 N  s          
+     2      0.075579  1 N  s                 11      0.075569  2 N  s          
+ 
+ Vector    3  Occ=1.000000D+00  E=-1.286121D+00
+              MO Center= -1.1D-09,  2.3D-09,  4.4D-08, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.339448  1 N  s                 15      0.339448  2 N  s          
+     5      0.218397  1 N  pz                14     -0.218397  2 N  pz         
+     2      0.178635  1 N  s                 11      0.178635  2 N  s          
+     1     -0.170370  1 N  s                 10     -0.170370  2 N  s          
+     9      0.078149  1 N  pz                18     -0.078149  2 N  pz         
+ 
+ Vector    4  Occ=1.000000D+00  E=-6.534078D-01
+              MO Center= -6.3D-09, -2.4D-10,  8.3D-07, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.706543  1 N  s                 15     -0.706543  2 N  s          
+     1     -0.169409  1 N  s                 10      0.169409  2 N  s          
+     5     -0.151583  1 N  pz                14     -0.151584  2 N  pz         
+     2      0.150330  1 N  s                 11     -0.150330  2 N  s          
+     9     -0.076104  1 N  pz                18     -0.076104  2 N  pz         
+ 
+ Vector    5  Occ=1.000000D+00  E=-5.783281D-01
+              MO Center= -1.3D-08, -1.4D-08,  8.9D-08, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.272310  1 N  py                13      0.272310  2 N  py         
+     3      0.250687  1 N  px                 8      0.251931  1 N  py         
+    12      0.250687  2 N  px                17      0.251931  2 N  py         
+     7      0.231926  1 N  px                16      0.231926  2 N  px         
+ 
+ Vector    6  Occ=1.000000D+00  E=-5.783281D-01
+              MO Center= -7.5D-09,  6.9D-09,  7.8D-08, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.272310  1 N  px                12      0.272310  2 N  px         
+     4     -0.250687  1 N  py                 7      0.251931  1 N  px         
+    13     -0.250687  2 N  py                16      0.251931  2 N  px         
+     8     -0.231926  1 N  py                17     -0.231926  2 N  py         
+ 
+ Vector    7  Occ=1.000000D+00  E=-5.237202D-01
+              MO Center=  2.1D-08,  5.0D-09, -8.4D-07, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -0.401290  1 N  s                 15     -0.401289  2 N  s          
+     5      0.398314  1 N  pz                14     -0.398314  2 N  pz         
+     9      0.282809  1 N  pz                18     -0.282809  2 N  pz         
+     1      0.073138  1 N  s                 10      0.073138  2 N  s          
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.183700D-01
+              MO Center=  4.6D-09,  4.8D-09, -9.3D-08, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.439832  1 N  py                17     -0.439832  2 N  py         
+     7      0.421238  1 N  px                16     -0.421238  2 N  px         
+     4      0.294455  1 N  py                13     -0.294455  2 N  py         
+     3      0.282007  1 N  px                12     -0.282007  2 N  px         
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.183700D-01
+              MO Center=  2.3D-09, -2.2D-09, -8.3D-08, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.439832  1 N  px                16     -0.439832  2 N  px         
+     8     -0.421238  1 N  py                17      0.421238  2 N  py         
+     3      0.294455  1 N  px                12     -0.294455  2 N  px         
+     4     -0.282007  1 N  py                13      0.282007  2 N  py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.528016D-01
+              MO Center= -1.9D-09, -3.0D-09,  4.9D-09, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.487416  1 N  s                 15     -2.487416  2 N  s          
+     9      1.891106  1 N  pz                18      1.891106  2 N  pz         
+     5      0.273754  1 N  pz                14      0.273754  2 N  pz         
+     1     -0.143431  1 N  s                 10      0.143431  2 N  s          
+     2      0.075142  1 N  s                 11     -0.075142  2 N  s          
+ 
+ Vector   11  Occ=0.000000D+00  E= 1.137526D+00
+              MO Center= -4.0D-08,  4.0D-08,  6.3D-07, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     -0.525153  1 N  py                13     -0.525154  2 N  py         
+     3      0.515072  1 N  px                12      0.515073  2 N  px         
+     8      0.424032  1 N  py                17      0.424032  2 N  py         
+     7     -0.415892  1 N  px                16     -0.415892  2 N  px         
+ 
+ Vector   12  Occ=0.000000D+00  E= 1.137526D+00
+              MO Center= -4.0D-07, -3.9D-07,  5.8D-07, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.525153  1 N  px                12      0.525154  2 N  px         
+     4      0.515072  1 N  py                13      0.515073  2 N  py         
+     7     -0.424032  1 N  px                16     -0.424032  2 N  px         
+     8     -0.415892  1 N  py                17     -0.415892  2 N  py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 1.138031D+00
+              MO Center=  4.4D-07,  3.5D-07,  5.8D-07, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.879887  1 N  pz                18     -0.879888  2 N  pz         
+     5     -0.656939  1 N  pz                14      0.656939  2 N  pz         
+     6     -0.152040  1 N  s                 15     -0.152040  2 N  s          
+     2     -0.105141  1 N  s                 11     -0.105141  2 N  s          
+     1     -0.036407  1 N  s                 10     -0.036407  2 N  s          
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.256815D+00
+              MO Center=  8.7D-11, -9.4D-11, -6.3D-07, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.742027  1 N  py                17      0.742027  2 N  py         
+     7      0.690994  1 N  px                16     -0.690994  2 N  px         
+     4      0.537700  1 N  py                13     -0.537699  2 N  py         
+     3     -0.500719  1 N  px                12      0.500719  2 N  px         
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.256815D+00
+              MO Center=  5.7D-08,  5.3D-08, -5.8D-07, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.742027  1 N  px                16     -0.742027  2 N  px         
+     8      0.690994  1 N  py                17     -0.690994  2 N  py         
+     3     -0.537700  1 N  px                12      0.537699  2 N  px         
+     4     -0.500719  1 N  py                13      0.500719  2 N  py         
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.276002D+00
+              MO Center= -5.5D-08, -5.1D-08, -5.6D-07, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.108281  1 N  pz                18      1.108280  2 N  pz         
+     5     -0.832551  1 N  pz                14     -0.832550  2 N  pz         
+     6      0.786362  1 N  s                 15     -0.786362  2 N  s          
+     2      0.063317  1 N  s                 11     -0.063317  2 N  s          
+ 
+ Vector   17  Occ=0.000000D+00  E= 1.771393D+00
+              MO Center= -3.6D-09, -2.2D-09,  2.6D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.098477  1 N  s                 11      1.098477  2 N  s          
+     6     -0.790327  1 N  s                 15     -0.790327  2 N  s          
+     1     -0.066798  1 N  s                 10     -0.066798  2 N  s          
+     9     -0.060073  1 N  pz                18      0.060073  2 N  pz         
+     5     -0.048541  1 N  pz                14      0.048541  2 N  pz         
+ 
+ Vector   18  Occ=0.000000D+00  E= 2.398563D+00
+              MO Center= -1.7D-09, -1.6D-09, -7.9D-08, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.379107  1 N  s                 15     -3.379107  2 N  s          
+     9      1.614595  1 N  pz                18      1.614595  2 N  pz         
+     2     -1.280204  1 N  s                 11      1.280203  2 N  s          
+     5     -0.098569  1 N  pz                14     -0.098569  2 N  pz         
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.396180D+01
+              MO Center=  2.7D-11, -2.2D-11,  6.6D-05, r^2= 3.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.694340  1 N  s                 10     -0.694421  2 N  s          
+     2      0.082881  1 N  s                 11     -0.082890  2 N  s          
+     6     -0.063455  1 N  s                 15      0.063458  2 N  s          
+     9     -0.025333  1 N  pz                18     -0.025334  2 N  pz         
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.395936D+01
+              MO Center=  3.1D-11, -2.8D-11, -6.6D-05, r^2= 3.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.694228  1 N  s                 10      0.694148  2 N  s          
+     2      0.075579  1 N  s                 11      0.075569  2 N  s          
+ 
+ Vector    3  Occ=1.000000D+00  E=-1.286121D+00
+              MO Center= -1.1D-09,  2.3D-09,  4.4D-08, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.339448  1 N  s                 15      0.339448  2 N  s          
+     5      0.218397  1 N  pz                14     -0.218397  2 N  pz         
+     2      0.178635  1 N  s                 11      0.178635  2 N  s          
+     1     -0.170370  1 N  s                 10     -0.170370  2 N  s          
+     9      0.078149  1 N  pz                18     -0.078149  2 N  pz         
+ 
+ Vector    4  Occ=1.000000D+00  E=-6.534078D-01
+              MO Center= -6.3D-09, -2.4D-10,  8.3D-07, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.706543  1 N  s                 15     -0.706543  2 N  s          
+     1     -0.169409  1 N  s                 10      0.169409  2 N  s          
+     5     -0.151583  1 N  pz                14     -0.151584  2 N  pz         
+     2      0.150330  1 N  s                 11     -0.150330  2 N  s          
+     9     -0.076104  1 N  pz                18     -0.076104  2 N  pz         
+ 
+ Vector    5  Occ=1.000000D+00  E=-5.783281D-01
+              MO Center= -1.3D-08, -1.4D-08,  8.9D-08, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.272310  1 N  py                13      0.272310  2 N  py         
+     3      0.250686  1 N  px                 8      0.251931  1 N  py         
+    12      0.250686  2 N  px                17      0.251931  2 N  py         
+     7      0.231926  1 N  px                16      0.231926  2 N  px         
+ 
+ Vector    6  Occ=1.000000D+00  E=-5.783281D-01
+              MO Center= -7.5D-09,  6.9D-09,  7.8D-08, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.272310  1 N  px                12      0.272310  2 N  px         
+     4     -0.250686  1 N  py                 7      0.251931  1 N  px         
+    13     -0.250686  2 N  py                16      0.251931  2 N  px         
+     8     -0.231926  1 N  py                17     -0.231926  2 N  py         
+ 
+ Vector    7  Occ=1.000000D+00  E=-5.237202D-01
+              MO Center=  2.1D-08,  5.0D-09, -8.4D-07, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -0.401290  1 N  s                 15     -0.401289  2 N  s          
+     5      0.398314  1 N  pz                14     -0.398314  2 N  pz         
+     9      0.282809  1 N  pz                18     -0.282809  2 N  pz         
+     1      0.073138  1 N  s                 10      0.073138  2 N  s          
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.183700D-01
+              MO Center=  4.6D-09,  4.8D-09, -9.3D-08, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.439832  1 N  py                17     -0.439832  2 N  py         
+     7      0.421238  1 N  px                16     -0.421238  2 N  px         
+     4      0.294455  1 N  py                13     -0.294455  2 N  py         
+     3      0.282007  1 N  px                12     -0.282007  2 N  px         
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.183700D-01
+              MO Center=  2.3D-09, -2.2D-09, -8.3D-08, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.439832  1 N  px                16     -0.439832  2 N  px         
+     8     -0.421238  1 N  py                17      0.421238  2 N  py         
+     3      0.294455  1 N  px                12     -0.294455  2 N  px         
+     4     -0.282007  1 N  py                13      0.282007  2 N  py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.528016D-01
+              MO Center= -1.9D-09, -3.0D-09,  4.9D-09, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.487416  1 N  s                 15     -2.487416  2 N  s          
+     9      1.891106  1 N  pz                18      1.891106  2 N  pz         
+     5      0.273754  1 N  pz                14      0.273754  2 N  pz         
+     1     -0.143431  1 N  s                 10      0.143431  2 N  s          
+     2      0.075142  1 N  s                 11     -0.075142  2 N  s          
+ 
+ Vector   11  Occ=0.000000D+00  E= 1.137526D+00
+              MO Center= -4.0D-08,  4.0D-08,  6.3D-07, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4     -0.525153  1 N  py                13     -0.525154  2 N  py         
+     3      0.515073  1 N  px                12      0.515073  2 N  px         
+     8      0.424031  1 N  py                17      0.424032  2 N  py         
+     7     -0.415892  1 N  px                16     -0.415892  2 N  px         
+ 
+ Vector   12  Occ=0.000000D+00  E= 1.137526D+00
+              MO Center= -4.0D-07, -3.9D-07,  5.8D-07, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.525153  1 N  px                12      0.525154  2 N  px         
+     4      0.515073  1 N  py                13      0.515073  2 N  py         
+     7     -0.424031  1 N  px                16     -0.424032  2 N  px         
+     8     -0.415892  1 N  py                17     -0.415892  2 N  py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 1.138031D+00
+              MO Center=  4.4D-07,  3.5D-07,  5.8D-07, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.879887  1 N  pz                18     -0.879888  2 N  pz         
+     5     -0.656939  1 N  pz                14      0.656939  2 N  pz         
+     6     -0.152040  1 N  s                 15     -0.152040  2 N  s          
+     2     -0.105141  1 N  s                 11     -0.105141  2 N  s          
+     1     -0.036407  1 N  s                 10     -0.036407  2 N  s          
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.256815D+00
+              MO Center=  8.7D-11, -9.3D-11, -6.3D-07, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.742028  1 N  py                17      0.742027  2 N  py         
+     7      0.690994  1 N  px                16     -0.690994  2 N  px         
+     4      0.537700  1 N  py                13     -0.537699  2 N  py         
+     3     -0.500719  1 N  px                12      0.500718  2 N  px         
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.256815D+00
+              MO Center=  5.7D-08,  5.3D-08, -5.8D-07, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.742028  1 N  px                16     -0.742027  2 N  px         
+     8      0.690994  1 N  py                17     -0.690994  2 N  py         
+     3     -0.537700  1 N  px                12      0.537699  2 N  px         
+     4     -0.500719  1 N  py                13      0.500719  2 N  py         
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.276002D+00
+              MO Center= -5.5D-08, -5.1D-08, -5.6D-07, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.108281  1 N  pz                18      1.108280  2 N  pz         
+     5     -0.832551  1 N  pz                14     -0.832550  2 N  pz         
+     6      0.786362  1 N  s                 15     -0.786362  2 N  s          
+     2      0.063317  1 N  s                 11     -0.063317  2 N  s          
+ 
+ Vector   17  Occ=0.000000D+00  E= 1.771393D+00
+              MO Center= -3.6D-09, -2.2D-09,  2.6D-08, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.098477  1 N  s                 11      1.098477  2 N  s          
+     6     -0.790327  1 N  s                 15     -0.790327  2 N  s          
+     1     -0.066798  1 N  s                 10     -0.066798  2 N  s          
+     9     -0.060073  1 N  pz                18      0.060073  2 N  pz         
+     5     -0.048541  1 N  pz                14      0.048541  2 N  pz         
+ 
+ Vector   18  Occ=0.000000D+00  E= 2.398563D+00
+              MO Center= -1.7D-09, -1.6D-09, -7.9D-08, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.379107  1 N  s                 15     -3.379107  2 N  s          
+     9      1.614595  1 N  pz                18      1.614595  2 N  pz         
+     2     -1.280204  1 N  s                 11      1.280203  2 N  s          
+     5     -0.098569  1 N  pz                14     -0.098569  2 N  pz         
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     11     12     13     14     15     16     17     18
+    beta     11     12     13     14     15     16     17     18
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =     -0.0000 (Exact =     0.0000)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          31.990121199252           0.000000000000           0.000000000000
+           0.000000000000          31.990121199252           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -7.000000     -7.000000     14.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     1   0 0 1     -0.000001     -0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -7.479406     -3.739703     -3.739703      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -7.479406     -3.739703     -3.739703      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -9.243592    -12.617573    -12.617573     15.991554
+ 
+  int_init: cando_txs set to always be  F
+                                NWChem TDDFT Module
+                                -------------------
+ 
+ 
+                  Unrestricted N2 TDDFT Gradients with BNL/3-21G
+ 
+ 
+            General Information
+            -------------------
+           No. of orbitals :      36
+            Alpha orbitals :      18
+             Beta orbitals :      18
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      18
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+ 
+              XC Information
+              --------------
+              Hartree-Fock (Exact) Exchange   1.00          
+            LC-BNL 2007 Exchange Functional   0.90 local    
+       Lee-Yang-Parr Correlation Functional   1.00          
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.50
+ 
+             TDDFT Information
+             -----------------
+          Calculation type : TDDFT             
+         Wavefunction type : Unrestricted
+          No. of electrons :      14
+           Alpha electrons :       7
+            Beta electrons :       7
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       6
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Optimal
+        Davidson threshold :  0.10D-03
+ 
+            Memory Information
+            ------------------
+          Available GA space size is          52428152 doubles
+          Available MA space size is          26213940 doubles
+          Length of a trial vector is           77      77
+          Algorithm : Incore multiple tensor contraction
+          Estimated peak GA usage is           3805352 doubles
+          Estimated peak MA usage is             71000 doubles
+ 
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    2    7    8 a        -0.524     0.118    17.472
+    2    1    7    8 a        -0.524     0.118    17.472
+    3    2    7    9 a        -0.524     0.118    17.472
+    4    1    7    9 a        -0.524     0.118    17.472
+    5    2    6    8 a        -0.578     0.118    18.958
+    6    1    6    8 a        -0.578     0.118    18.958
+    7    2    5    8 a        -0.578     0.118    18.958
+    8    1    5    8 a        -0.578     0.118    18.958
+    9    2    6    9 a        -0.578     0.118    18.958
+   10    1    6    9 a        -0.578     0.118    18.958
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Unrestricted
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.69E+00   0.10+100        0.5
+    2     29       2     0.17E-01   0.35E+00        1.0
+    3     45       4     0.20E-02   0.12E-03        0.9
+    4     57      10     0.44E-04   0.49E-06        0.7
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+ 
+  Ground state a        -106.950578591289 a.u.
+  <S2> =  -0.0000
+ 
+  ----------------------------------------------------------------------------
+  Root   1         a              0.246399919 a.u.                6.7049 eV 
+  <S2> =   2.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    5 alpha a   ---  Virt.    8 alpha a   -0.50844 X
+     Occ.    5 alpha a   ---  Virt.    8 alpha a   -0.09762 Y
+     Occ.    6 alpha a   ---  Virt.    9 alpha a   -0.50844 X
+     Occ.    6 alpha a   ---  Virt.    9 alpha a   -0.09762 Y
+     Occ.    5 beta  a   ---  Virt.    8 beta  a    0.50844 X
+     Occ.    5 beta  a   ---  Virt.    8 beta  a    0.09762 Y
+     Occ.    6 beta  a   ---  Virt.    9 beta  a    0.50844 X
+     Occ.    6 beta  a   ---  Virt.    9 beta  a    0.09762 Y
+  ----------------------------------------------------------------------------
+  Root   2         a              0.256446200 a.u.                6.9783 eV 
+  <S2> =   2.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    7 alpha a   ---  Virt.    8 alpha a   -0.70712 X
+     Occ.    7 beta  a   ---  Virt.    8 beta  a    0.70712 X
+  ----------------------------------------------------------------------------
+  Root   3         a              0.256446203 a.u.                6.9783 eV 
+  <S2> =   2.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    7 alpha a   ---  Virt.    9 alpha a   -0.70712 X
+     Occ.    7 beta  a   ---  Virt.    9 beta  a    0.70712 X
+  ----------------------------------------------------------------------------
+  Root   4         a              0.286042344 a.u.                7.7836 eV 
+  <S2> =   2.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    5 alpha a   ---  Virt.    9 alpha a    0.50234 X
+     Occ.    5 alpha a   ---  Virt.    9 alpha a    0.06154 Y
+     Occ.    6 alpha a   ---  Virt.    8 alpha a    0.50234 X
+     Occ.    6 alpha a   ---  Virt.    8 alpha a    0.06154 Y
+     Occ.    5 beta  a   ---  Virt.    9 beta  a   -0.50234 X
+     Occ.    5 beta  a   ---  Virt.    9 beta  a   -0.06154 Y
+     Occ.    6 beta  a   ---  Virt.    8 beta  a   -0.50234 X
+     Occ.    6 beta  a   ---  Virt.    8 beta  a   -0.06154 Y
+  ----------------------------------------------------------------------------
+  Root   5         a              0.286042345 a.u.                7.7836 eV 
+  <S2> =   2.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    5 alpha a   ---  Virt.    8 alpha a    0.50234 X
+     Occ.    5 alpha a   ---  Virt.    8 alpha a    0.06154 Y
+     Occ.    6 alpha a   ---  Virt.    9 alpha a   -0.50234 X
+     Occ.    6 alpha a   ---  Virt.    9 alpha a   -0.06154 Y
+     Occ.    5 beta  a   ---  Virt.    8 beta  a   -0.50234 X
+     Occ.    5 beta  a   ---  Virt.    8 beta  a   -0.06154 Y
+     Occ.    6 beta  a   ---  Virt.    9 beta  a    0.50234 X
+     Occ.    6 beta  a   ---  Virt.    9 beta  a    0.06154 Y
+  ----------------------------------------------------------------------------
+  Root   6         a              0.317498616 a.u.                8.6396 eV 
+  <S2> =  -0.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.80383
+     Transition Moments   YY  0.00000  YZ -0.83354  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000002285
+     Magnetic Dipole                               0.0000083152
+     Total Oscillator Strength                     0.0000085438
+ 
+     Occ.    7 alpha a   ---  Virt.    8 alpha a    0.70707 X
+     Occ.    7 beta  a   ---  Virt.    8 beta  a    0.70707 X
+  ----------------------------------------------------------------------------
+  Root   7         a              0.317498621 a.u.                8.6396 eV 
+  <S2> =  -0.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.83354
+     Transition Moments   YY  0.00000  YZ -0.80383  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000002285
+     Magnetic Dipole                               0.0000083152
+     Total Oscillator Strength                     0.0000085438
+ 
+     Occ.    7 alpha a   ---  Virt.    9 alpha a   -0.70707 X
+     Occ.    7 beta  a   ---  Virt.    9 beta  a   -0.70707 X
+  ----------------------------------------------------------------------------
+  Root   8         a              0.317880041 a.u.                8.6500 eV 
+  <S2> =   2.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    5 alpha a   ---  Virt.    9 alpha a   -0.50066 X
+     Occ.    6 alpha a   ---  Virt.    8 alpha a    0.50066 X
+     Occ.    5 beta  a   ---  Virt.    9 beta  a    0.50114 X
+     Occ.    6 beta  a   ---  Virt.    8 beta  a   -0.50114 X
+  ----------------------------------------------------------------------------
+  Root   9         a              0.317880041 a.u.                8.6500 eV 
+  <S2> =   0.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00001
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00001  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    5 alpha a   ---  Virt.    9 alpha a   -0.50114 X
+     Occ.    6 alpha a   ---  Virt.    8 alpha a    0.50114 X
+     Occ.    5 beta  a   ---  Virt.    9 beta  a   -0.50066 X
+     Occ.    6 beta  a   ---  Virt.    8 beta  a    0.50066 X
+  ----------------------------------------------------------------------------
+  Root  10         a              0.355669265 a.u.                9.6783 eV 
+  <S2> =   0.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    5 alpha a   ---  Virt.    8 alpha a   -0.49947 X
+     Occ.    6 alpha a   ---  Virt.    9 alpha a    0.49947 X
+     Occ.    5 beta  a   ---  Virt.    8 beta  a   -0.49947 X
+     Occ.    6 beta  a   ---  Virt.    9 beta  a    0.49947 X
+ 
+              Target root =      6
+          Target symmetry = none
+      Ground state energy =   -106.950578591289
+        Excitation energy =      0.317498616092
+     Excited state energy =   -106.633079975198
+ 
+  stored tddft:energy   -106.633079975198     
+ fn_civecs: 
+ ./tddftgrad_n2_uks.civecs                                                      
+                                                                                
+                                                                                
+                   
+
+  CI vectors are stored in ./tddftgrad_n2_uks.civecs       
+ 
+ 
+                           NWChem TDDFT Gradient Module
+                           ----------------------------
+ 
+ 
+  int_init: cando_txs set to always be  F
+                  Unrestricted N2 TDDFT Gradients with BNL/3-21G
+ 
+ 
+ Calculated gradients of:
+ Number of Unrestricted roots   1
+ Unrestricted roots    6 
+ 
+ Start at time  cpu:        3.6s  wall:        3.6s
+ 
+ nroot:                      1
+TDDFT Energy Check(  1) =       0.31749861610949
+
+
+Iterative solution of linear equations
+  No. of variables      154
+  No. of equations        1
+  Maximum subspace       40
+        Iterations      250
+       Convergence  1.0D-04
+        Start time      4.5
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      1    5.93D-03       4.7
+     2      2    1.39D-03       4.9
+     3      3    4.22D-05       5.0
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+ 
+     1   1 0 0      0.000001
+     1   0 1 0     -0.000001
+     1   0 0 1     -0.000000
+ 
+     2   2 0 0     -7.841807
+     2   1 1 0     -0.449174
+     2   1 0 1      0.000000
+     2   0 2 0     -7.874422
+     2   0 1 1      0.000000
+     2   0 0 2     -7.915175
+ 
+ 
+     No. of electrons (tr(P*S)):     0.1400000E+02
+ 
+
+
+                         Root   6
+
+                         TDDFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 N       0.000000   0.000000  -1.068763    0.000000  -0.000000   0.253428
+   2 N       0.000000   0.000000   1.068763    0.000000   0.000000  -0.253428
+ 
+ TDDFT Gradient time  cpu:        2.4s  wall:        2.4s
+
+ Task  times  cpu:        6.0s     wall:        6.0s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+                  Unrestricted N2 TDDFT Gradients with BNL/3-21G
+ 
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ N                           3-21G                   5        9   3s2p
+
+
+  int_init: cando_txs set to always be  F
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  spin polarized.
+          No. of atoms     :     2
+          No. of electrons :    14
+           Alpha electrons :     7
+            Beta electrons :     7
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    18
+                     number of shells:    10
+          Convergence on energy requested:  1.00D-06
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  1.000          
+                                   hyb_gga_xc_lb07  1.000
+ 
+           Range-Separation Parameters        
+           ---------------------------
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.50
+           Short-Range HF  :     F
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Euler-MacLaurin     
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          N                   0.65       74           5.0      1454
+          Grid pruning is: on 
+          Number of quadrature shells:   148
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-10
+          AO Gaussian exp screening on grid/accAOfunc:  14
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-08
+
+
+ Loading old vectors from job with title :
+
+Unrestricted N2 TDDFT Gradients with BNL/3-21G
+
+   Time after variat. SCF:      6.1
+   Time prior to 1st pass:      6.1
+
+ Grid_pts file          = ./tddftgrad_n2_uks.gridpts.0
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =     40        Max. recs in file   =    553042
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.62            12615108
+          Stack Space remaining (MW):       13.11            13106924
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -106.9505785863 -1.30D+02  2.20D-08  1.45D-13     6.2
+                                                     2.20D-08  1.45D-13
+ d= 0,ls=0.0,diis     2   -106.9505785863 -1.99D-13  1.14D-08  3.41D-13     6.2
+                                                     1.14D-08  3.41D-13
+
+
+         Total DFT energy =     -106.950578586344
+      One electron energy =     -191.867864693589
+           Coulomb energy =       73.618860915204
+    Exchange-Corr. energy =      -11.625277611200
+ Nuclear repulsion energy =       22.923702803241
+
+ Numeric. integr. density =       13.999999951335
+
+     Total iterative time =      0.2s
+
+
+ 
+                    DFT Final Alpha Molecular Orbital Analysis
+                    ------------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.396180D+01
+              MO Center=  1.6D-11, -1.1D-11, -3.7D-07, r^2= 3.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.694381  1 N  s                 10     -0.694380  2 N  s          
+     2      0.082885  1 N  s                 11     -0.082885  2 N  s          
+     6     -0.063456  1 N  s                 15      0.063456  2 N  s          
+     9     -0.025334  1 N  pz                18     -0.025334  2 N  pz         
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.395936D+01
+              MO Center=  1.7D-11, -1.3D-11,  3.7D-07, r^2= 3.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.694188  1 N  s                 10      0.694188  2 N  s          
+     2      0.075574  1 N  s                 11      0.075574  2 N  s          
+ 
+ Vector    3  Occ=1.000000D+00  E=-1.286121D+00
+              MO Center=  9.6D-11,  9.4D-10,  5.9D-10, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.339448  1 N  s                 15      0.339448  2 N  s          
+     5      0.218397  1 N  pz                14     -0.218397  2 N  pz         
+     2      0.178635  1 N  s                 11      0.178635  2 N  s          
+     1     -0.170370  1 N  s                 10     -0.170370  2 N  s          
+     9      0.078149  1 N  pz                18     -0.078149  2 N  pz         
+ 
+ Vector    4  Occ=1.000000D+00  E=-6.534078D-01
+              MO Center= -5.7D-09, -8.5D-10,  3.4D-08, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.706543  1 N  s                 15     -0.706543  2 N  s          
+     1     -0.169409  1 N  s                 10      0.169409  2 N  s          
+     5     -0.151583  1 N  pz                14     -0.151583  2 N  pz         
+     2      0.150330  1 N  s                 11     -0.150330  2 N  s          
+     9     -0.076104  1 N  pz                18     -0.076104  2 N  pz         
+ 
+ Vector    5  Occ=1.000000D+00  E=-5.783281D-01
+              MO Center= -1.3D-08, -1.4D-08,  1.1D-08, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.264503  1 N  py                13      0.264503  2 N  py         
+     3      0.258910  1 N  px                12      0.258910  2 N  px         
+     8      0.244708  1 N  py                17      0.244708  2 N  py         
+     7      0.239534  1 N  px                16      0.239534  2 N  px         
+ 
+ Vector    6  Occ=1.000000D+00  E=-5.783281D-01
+              MO Center= -5.6D-09,  5.5D-09, -2.2D-10, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.264503  1 N  px                12      0.264503  2 N  px         
+     4     -0.258910  1 N  py                13     -0.258910  2 N  py         
+     7      0.244708  1 N  px                16      0.244708  2 N  px         
+     8     -0.239534  1 N  py                17     -0.239534  2 N  py         
+ 
+ Vector    7  Occ=1.000000D+00  E=-5.237202D-01
+              MO Center=  1.9D-08,  7.5D-09, -2.9D-08, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -0.401290  1 N  s                 15     -0.401290  2 N  s          
+     5      0.398314  1 N  pz                14     -0.398314  2 N  pz         
+     9      0.282809  1 N  pz                18     -0.282809  2 N  pz         
+     1      0.073138  1 N  s                 10      0.073138  2 N  s          
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.183700D-01
+              MO Center=  4.7D-09,  4.7D-09, -1.1D-08, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.434174  1 N  py                17     -0.434174  2 N  py         
+     7      0.427068  1 N  px                16     -0.427068  2 N  px         
+     4      0.290667  1 N  py                13     -0.290667  2 N  py         
+     3      0.285910  1 N  px                12     -0.285910  2 N  px         
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.183700D-01
+              MO Center=  2.0D-09, -1.9D-09,  4.5D-10, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.434174  1 N  px                16     -0.434174  2 N  px         
+     8     -0.427068  1 N  py                17      0.427068  2 N  py         
+     3      0.290667  1 N  px                12     -0.290667  2 N  px         
+     4     -0.285910  1 N  py                13      0.285910  2 N  py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.528016D-01
+              MO Center= -2.1D-09, -2.7D-09, -5.9D-10, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.487416  1 N  s                 15     -2.487416  2 N  s          
+     9      1.891106  1 N  pz                18      1.891106  2 N  pz         
+     5      0.273754  1 N  pz                14      0.273754  2 N  pz         
+     1     -0.143431  1 N  s                 10      0.143431  2 N  s          
+     2      0.075142  1 N  s                 11     -0.075142  2 N  s          
+ 
+ Vector   11  Occ=0.000000D+00  E= 1.137526D+00
+              MO Center= -1.9D-09,  1.9D-09, -2.4D-08, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.520107  1 N  px                 4     -0.520168  1 N  py         
+    12      0.520107  2 N  px                13     -0.520168  2 N  py         
+     7     -0.419957  1 N  px                 8      0.420006  1 N  py         
+    16     -0.419957  2 N  px                17      0.420006  2 N  py         
+ 
+ Vector   12  Occ=0.000000D+00  E= 1.137526D+00
+              MO Center= -4.0D-07, -4.0D-07, -7.4D-08, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.520168  1 N  px                 4      0.520107  1 N  py         
+    12      0.520168  2 N  px                13      0.520107  2 N  py         
+     7     -0.420006  1 N  px                 8     -0.419957  1 N  py         
+    16     -0.420006  2 N  px                17     -0.419957  2 N  py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 1.138031D+00
+              MO Center=  4.0D-07,  4.0D-07, -6.2D-08, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.879887  1 N  pz                18     -0.879887  2 N  pz         
+     5     -0.656939  1 N  pz                14      0.656939  2 N  pz         
+     6     -0.152040  1 N  s                 15     -0.152040  2 N  s          
+     2     -0.105141  1 N  s                 11     -0.105141  2 N  s          
+     1     -0.036407  1 N  s                 10     -0.036407  2 N  s          
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.256815D+00
+              MO Center=  2.5D-09, -2.6D-09,  2.3D-08, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.718869  1 N  py                17      0.718869  2 N  py         
+     7      0.715056  1 N  px                16     -0.715056  2 N  px         
+     4      0.520918  1 N  py                13     -0.520918  2 N  py         
+     3     -0.518155  1 N  px                12      0.518155  2 N  px         
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.256815D+00
+              MO Center=  5.6D-08,  5.6D-08,  7.3D-08, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.718869  1 N  px                16     -0.718869  2 N  px         
+     8      0.715056  1 N  py                17     -0.715056  2 N  py         
+     3     -0.520918  1 N  px                12      0.520918  2 N  px         
+     4     -0.518155  1 N  py                13      0.518155  2 N  py         
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.276002D+00
+              MO Center= -5.6D-08, -5.1D-08,  5.2D-08, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.108280  1 N  pz                18      1.108281  2 N  pz         
+     5     -0.832551  1 N  pz                14     -0.832551  2 N  pz         
+     6      0.786362  1 N  s                 15     -0.786362  2 N  s          
+     2      0.063317  1 N  s                 11     -0.063317  2 N  s          
+ 
+ Vector   17  Occ=0.000000D+00  E= 1.771393D+00
+              MO Center= -3.7D-09, -2.0D-09,  3.3D-09, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.098477  1 N  s                 11      1.098477  2 N  s          
+     6     -0.790327  1 N  s                 15     -0.790327  2 N  s          
+     1     -0.066798  1 N  s                 10     -0.066798  2 N  s          
+     9     -0.060073  1 N  pz                18      0.060073  2 N  pz         
+     5     -0.048541  1 N  pz                14      0.048541  2 N  pz         
+ 
+ Vector   18  Occ=0.000000D+00  E= 2.398563D+00
+              MO Center= -1.7D-09, -1.5D-09,  2.2D-09, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.379107  1 N  s                 15     -3.379107  2 N  s          
+     9      1.614595  1 N  pz                18      1.614595  2 N  pz         
+     2     -1.280204  1 N  s                 11      1.280204  2 N  s          
+     5     -0.098569  1 N  pz                14     -0.098569  2 N  pz         
+ 
+ 
+                     DFT Final Beta Molecular Orbital Analysis
+                     -----------------------------------------
+ 
+ Vector    1  Occ=1.000000D+00  E=-1.396180D+01
+              MO Center=  1.6D-11, -1.1D-11, -3.7D-07, r^2= 3.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.694381  1 N  s                 10     -0.694380  2 N  s          
+     2      0.082885  1 N  s                 11     -0.082885  2 N  s          
+     6     -0.063456  1 N  s                 15      0.063456  2 N  s          
+     9     -0.025334  1 N  pz                18     -0.025334  2 N  pz         
+ 
+ Vector    2  Occ=1.000000D+00  E=-1.395936D+01
+              MO Center=  1.7D-11, -1.3D-11,  3.7D-07, r^2= 3.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     1      0.694188  1 N  s                 10      0.694188  2 N  s          
+     2      0.075574  1 N  s                 11      0.075574  2 N  s          
+ 
+ Vector    3  Occ=1.000000D+00  E=-1.286121D+00
+              MO Center=  9.6D-11,  9.4D-10,  5.9D-10, r^2= 4.8D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.339448  1 N  s                 15      0.339448  2 N  s          
+     5      0.218397  1 N  pz                14     -0.218397  2 N  pz         
+     2      0.178635  1 N  s                 11      0.178635  2 N  s          
+     1     -0.170370  1 N  s                 10     -0.170370  2 N  s          
+     9      0.078149  1 N  pz                18     -0.078149  2 N  pz         
+ 
+ Vector    4  Occ=1.000000D+00  E=-6.534078D-01
+              MO Center= -5.7D-09, -8.5D-10,  3.4D-08, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.706543  1 N  s                 15     -0.706543  2 N  s          
+     1     -0.169409  1 N  s                 10      0.169409  2 N  s          
+     5     -0.151583  1 N  pz                14     -0.151583  2 N  pz         
+     2      0.150330  1 N  s                 11     -0.150330  2 N  s          
+     9     -0.076104  1 N  pz                18     -0.076104  2 N  pz         
+ 
+ Vector    5  Occ=1.000000D+00  E=-5.783281D-01
+              MO Center= -1.3D-08, -1.4D-08,  1.1D-08, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.264503  1 N  py                13      0.264503  2 N  py         
+     3      0.258910  1 N  px                12      0.258910  2 N  px         
+     8      0.244708  1 N  py                17      0.244708  2 N  py         
+     7      0.239534  1 N  px                16      0.239534  2 N  px         
+ 
+ Vector    6  Occ=1.000000D+00  E=-5.783281D-01
+              MO Center= -5.6D-09,  5.5D-09, -2.2D-10, r^2= 9.4D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.264503  1 N  px                12      0.264503  2 N  px         
+     4     -0.258910  1 N  py                13     -0.258910  2 N  py         
+     7      0.244708  1 N  px                16      0.244708  2 N  px         
+     8     -0.239534  1 N  py                17     -0.239534  2 N  py         
+ 
+ Vector    7  Occ=1.000000D+00  E=-5.237202D-01
+              MO Center=  1.9D-08,  7.5D-09, -2.9D-08, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6     -0.401290  1 N  s                 15     -0.401290  2 N  s          
+     5      0.398314  1 N  pz                14     -0.398314  2 N  pz         
+     9      0.282809  1 N  pz                18     -0.282809  2 N  pz         
+     1      0.073138  1 N  s                 10      0.073138  2 N  s          
+ 
+ Vector    8  Occ=0.000000D+00  E= 1.183700D-01
+              MO Center=  4.7D-09,  4.7D-09, -1.1D-08, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      0.434174  1 N  py                17     -0.434174  2 N  py         
+     7      0.427067  1 N  px                16     -0.427067  2 N  px         
+     4      0.290667  1 N  py                13     -0.290667  2 N  py         
+     3      0.285910  1 N  px                12     -0.285910  2 N  px         
+ 
+ Vector    9  Occ=0.000000D+00  E= 1.183700D-01
+              MO Center=  2.0D-09, -1.9D-09,  4.5D-10, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.434174  1 N  px                16     -0.434174  2 N  px         
+     8     -0.427067  1 N  py                17      0.427067  2 N  py         
+     3      0.290667  1 N  px                12     -0.290667  2 N  px         
+     4     -0.285910  1 N  py                13      0.285910  2 N  py         
+ 
+ Vector   10  Occ=0.000000D+00  E= 6.528016D-01
+              MO Center= -2.1D-09, -2.7D-09, -5.9D-10, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      2.487416  1 N  s                 15     -2.487416  2 N  s          
+     9      1.891106  1 N  pz                18      1.891106  2 N  pz         
+     5      0.273754  1 N  pz                14      0.273754  2 N  pz         
+     1     -0.143431  1 N  s                 10      0.143431  2 N  s          
+     2      0.075142  1 N  s                 11     -0.075142  2 N  s          
+ 
+ Vector   11  Occ=0.000000D+00  E= 1.137526D+00
+              MO Center= -1.9D-09,  1.9D-09, -2.4D-08, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.520108  1 N  px                 4     -0.520168  1 N  py         
+    12      0.520108  2 N  px                13     -0.520167  2 N  py         
+     7     -0.419958  1 N  px                 8      0.420006  1 N  py         
+    16     -0.419958  2 N  px                17      0.420006  2 N  py         
+ 
+ Vector   12  Occ=0.000000D+00  E= 1.137526D+00
+              MO Center= -4.0D-07, -4.0D-07, -7.4D-08, r^2= 1.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.520168  1 N  px                 4      0.520108  1 N  py         
+    12      0.520167  2 N  px                13      0.520108  2 N  py         
+     7     -0.420006  1 N  px                 8     -0.419958  1 N  py         
+    16     -0.420006  2 N  px                17     -0.419957  2 N  py         
+ 
+ Vector   13  Occ=0.000000D+00  E= 1.138031D+00
+              MO Center=  4.0D-07,  4.0D-07, -6.2D-08, r^2= 1.8D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      0.879887  1 N  pz                18     -0.879887  2 N  pz         
+     5     -0.656939  1 N  pz                14      0.656939  2 N  pz         
+     6     -0.152040  1 N  s                 15     -0.152040  2 N  s          
+     2     -0.105141  1 N  s                 11     -0.105141  2 N  s          
+     1     -0.036407  1 N  s                 10     -0.036407  2 N  s          
+ 
+ Vector   14  Occ=0.000000D+00  E= 1.256815D+00
+              MO Center=  2.5D-09, -2.6D-09,  2.3D-08, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8     -0.718869  1 N  py                17      0.718869  2 N  py         
+     7      0.715056  1 N  px                16     -0.715056  2 N  px         
+     4      0.520918  1 N  py                13     -0.520918  2 N  py         
+     3     -0.518155  1 N  px                12      0.518155  2 N  px         
+ 
+ Vector   15  Occ=0.000000D+00  E= 1.256815D+00
+              MO Center=  5.6D-08,  5.6D-08,  7.3D-08, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      0.718869  1 N  px                16     -0.718869  2 N  px         
+     8      0.715056  1 N  py                17     -0.715056  2 N  py         
+     3     -0.520918  1 N  px                12      0.520918  2 N  px         
+     4     -0.518155  1 N  py                13      0.518155  2 N  py         
+ 
+ Vector   16  Occ=0.000000D+00  E= 1.276002D+00
+              MO Center= -5.6D-08, -5.1D-08,  5.2D-08, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     9      1.108280  1 N  pz                18      1.108281  2 N  pz         
+     5     -0.832551  1 N  pz                14     -0.832551  2 N  pz         
+     6      0.786362  1 N  s                 15     -0.786362  2 N  s          
+     2      0.063317  1 N  s                 11     -0.063317  2 N  s          
+ 
+ Vector   17  Occ=0.000000D+00  E= 1.771393D+00
+              MO Center= -3.7D-09, -2.0D-09,  3.3D-09, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     2      1.098477  1 N  s                 11      1.098477  2 N  s          
+     6     -0.790327  1 N  s                 15     -0.790327  2 N  s          
+     1     -0.066798  1 N  s                 10     -0.066798  2 N  s          
+     9     -0.060073  1 N  pz                18      0.060073  2 N  pz         
+     5     -0.048541  1 N  pz                14      0.048541  2 N  pz         
+ 
+ Vector   18  Occ=0.000000D+00  E= 2.398563D+00
+              MO Center= -1.7D-09, -1.5D-09,  2.2D-09, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      3.379107  1 N  s                 15     -3.379107  2 N  s          
+     9      1.614595  1 N  pz                18      1.614595  2 N  pz         
+     2     -1.280204  1 N  s                 11      1.280204  2 N  s          
+     5     -0.098569  1 N  pz                14     -0.098569  2 N  pz         
+ 
+
+   alpha - beta orbital overlaps 
+   ----------------------------- 
+
+
+   alpha      1      2      3      4      5      6      7      8      9     10
+    beta      1      2      3      4      5      6      7      8      9     10
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+
+   alpha     11     12     13     14     15     16     17     18
+    beta     11     12     13     14     15     16     17     18
+ overlap   1.000  1.000  1.000  1.000  1.000  1.000  1.000  1.000
+
+     --------------------------
+     Expectation value of S2:  
+     --------------------------
+      <S2> =     -0.0000 (Exact =     0.0000)
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+          31.990121199252           0.000000000000           0.000000000000
+           0.000000000000          31.990121199252           0.000000000000
+           0.000000000000           0.000000000000           0.000000000000
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total         alpha         beta         nuclear
+     -   - - -        -----         -----         ----         -------
+     0   0 0 0     -0.000000     -7.000000     -7.000000     14.000000
+ 
+     1   1 0 0      0.000000      0.000000      0.000000      0.000000
+     1   0 1 0      0.000000      0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000     -0.000000     -0.000000      0.000000
+ 
+     2   2 0 0     -7.479407     -3.739703     -3.739703      0.000000
+     2   1 1 0     -0.000000     -0.000000     -0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000      0.000000
+     2   0 2 0     -7.479407     -3.739703     -3.739703      0.000000
+     2   0 1 1      0.000000      0.000000      0.000000      0.000000
+     2   0 0 2     -9.243592    -12.617573    -12.617573     15.991554
+ 
+  int_init: cando_txs set to always be  F
+                                NWChem TDDFT Module
+                                -------------------
+ 
+ 
+                  Unrestricted N2 TDDFT Gradients with BNL/3-21G
+ 
+ 
+            General Information
+            -------------------
+           No. of orbitals :      36
+            Alpha orbitals :      18
+             Beta orbitals :      18
+        Alpha frozen cores :       0
+         Beta frozen cores :       0
+     Alpha frozen virtuals :       0
+      Beta frozen virtuals :       0
+         Spin multiplicity :       1
+    Number of AO functions :      18
+        Use of symmetry is : off
+      Symmetry adaption is : off
+         Schwarz screening :  0.10D-07
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+              Hartree-Fock (Exact) Exchange   1.00          
+                                   hyb_gga_xc_lb07  1.000
+           Alpha           :  0.00
+           Beta            :  1.00
+           Gamma           :  0.50
+ 
+             TDDFT Information
+             -----------------
+          Calculation type : TDDFT             
+         Wavefunction type : Unrestricted
+          No. of electrons :      14
+           Alpha electrons :       7
+            Beta electrons :       7
+              No. of roots :      10
+          Max subspacesize :    6000
+            Max iterations :     100
+               Target root :       6
+           Target symmetry : none
+      Symmetry restriction : off
+                 Algorithm : Optimal
+        Davidson threshold :  0.10D-03
+ 
+            Memory Information
+            ------------------
+          Available GA space size is          52428152 doubles
+          Available MA space size is          26213940 doubles
+          Length of a trial vector is           77      77
+          Algorithm : Incore multiple tensor contraction
+          Estimated peak GA usage is           3805352 doubles
+          Estimated peak MA usage is             71000 doubles
+ 
+   10 smallest eigenvalue differences (eV) 
+--------------------------------------------------------
+  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
+--------------------------------------------------------
+    1    1    7    8 a        -0.524     0.118    17.472
+    2    2    7    8 a        -0.524     0.118    17.472
+    3    2    7    9 a        -0.524     0.118    17.472
+    4    1    7    9 a        -0.524     0.118    17.472
+    5    1    6    8 a        -0.578     0.118    18.958
+    6    2    6    8 a        -0.578     0.118    18.958
+    7    1    5    8 a        -0.578     0.118    18.958
+    8    2    5    8 a        -0.578     0.118    18.958
+    9    1    6    9 a        -0.578     0.118    18.958
+   10    2    6    9 a        -0.578     0.118    18.958
+--------------------------------------------------------
+
+  Entering Davidson iterations
+  Unrestricted
+
+  Iter   NTrls   NConv    DeltaV     DeltaE      Time   
+  ----  ------  ------  ---------  ---------  --------- 
+    1     10       0     0.69E+00   0.10+100        0.5
+    2     28       2     0.23E-01   0.35E+00        0.9
+    3     44       5     0.20E-02   0.29E-03        0.9
+    4     54      10     0.39E-04   0.49E-06        0.7
+  ----  ------  ------  ---------  ---------  --------- 
+  Convergence criterion met
+ 
+  Ground state a        -106.950578586344 a.u.
+  <S2> =  -0.0000
+ 
+  ----------------------------------------------------------------------------
+  Root   1         a              0.246399903 a.u.                6.7049 eV 
+  <S2> =   2.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    5 alpha a   ---  Virt.    8 alpha a   -0.50854 X
+     Occ.    5 alpha a   ---  Virt.    8 alpha a   -0.09763 Y
+     Occ.    6 alpha a   ---  Virt.    9 alpha a   -0.50854 X
+     Occ.    6 alpha a   ---  Virt.    9 alpha a   -0.09763 Y
+     Occ.    5 beta  a   ---  Virt.    8 beta  a    0.50854 X
+     Occ.    5 beta  a   ---  Virt.    8 beta  a    0.09763 Y
+     Occ.    6 beta  a   ---  Virt.    9 beta  a    0.50854 X
+     Occ.    6 beta  a   ---  Virt.    9 beta  a    0.09763 Y
+  ----------------------------------------------------------------------------
+  Root   2         a              0.256446209 a.u.                6.9783 eV 
+  <S2> =   2.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY  0.00000  YZ -0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    7 alpha a   ---  Virt.    8 alpha a    0.70730 X
+     Occ.    7 beta  a   ---  Virt.    8 beta  a   -0.70730 X
+  ----------------------------------------------------------------------------
+  Root   3         a              0.256446212 a.u.                6.9783 eV 
+  <S2> =   2.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    7 alpha a   ---  Virt.    9 alpha a    0.70730 X
+     Occ.    7 beta  a   ---  Virt.    9 beta  a   -0.70730 X
+  ----------------------------------------------------------------------------
+  Root   4         a              0.286042329 a.u.                7.7836 eV 
+  <S2> =   2.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    5 alpha a   ---  Virt.    9 alpha a   -0.50317 X
+     Occ.    5 alpha a   ---  Virt.    9 alpha a   -0.06164 Y
+     Occ.    6 alpha a   ---  Virt.    8 alpha a   -0.50317 X
+     Occ.    6 alpha a   ---  Virt.    8 alpha a   -0.06164 Y
+     Occ.    5 beta  a   ---  Virt.    9 beta  a    0.50317 X
+     Occ.    5 beta  a   ---  Virt.    9 beta  a    0.06164 Y
+     Occ.    6 beta  a   ---  Virt.    8 beta  a    0.50317 X
+     Occ.    6 beta  a   ---  Virt.    8 beta  a    0.06164 Y
+  ----------------------------------------------------------------------------
+  Root   5         a              0.286042330 a.u.                7.7836 eV 
+  <S2> =   2.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y -0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ -0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    5 alpha a   ---  Virt.    8 alpha a    0.50317 X
+     Occ.    5 alpha a   ---  Virt.    8 alpha a    0.06164 Y
+     Occ.    6 alpha a   ---  Virt.    9 alpha a   -0.50317 X
+     Occ.    6 alpha a   ---  Virt.    9 alpha a   -0.06164 Y
+     Occ.    5 beta  a   ---  Virt.    8 beta  a   -0.50317 X
+     Occ.    5 beta  a   ---  Virt.    8 beta  a   -0.06164 Y
+     Occ.    6 beta  a   ---  Virt.    9 beta  a    0.50317 X
+     Occ.    6 beta  a   ---  Virt.    9 beta  a    0.06164 Y
+  ----------------------------------------------------------------------------
+  Root   6         a              0.317498624 a.u.                8.6396 eV 
+  <S2> =  -0.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.81327
+     Transition Moments   YY -0.00000  YZ  0.82434  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000002285
+     Magnetic Dipole                               0.0000083152
+     Total Oscillator Strength                     0.0000085438
+ 
+     Occ.    7 alpha a   ---  Virt.    8 alpha a   -0.70707 X
+     Occ.    7 beta  a   ---  Virt.    8 beta  a   -0.70707 X
+  ----------------------------------------------------------------------------
+  Root   7         a              0.317498629 a.u.                8.6396 eV 
+  <S2> =  -0.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y  0.00000   Z  0.00000
+     Transition Moments   XX -0.00000  XY  0.00000  XZ  0.82434
+     Transition Moments   YY  0.00000  YZ -0.81327  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000002285
+     Magnetic Dipole                               0.0000083152
+     Total Oscillator Strength                     0.0000085438
+ 
+     Occ.    7 alpha a   ---  Virt.    9 alpha a   -0.70707 X
+     Occ.    7 beta  a   ---  Virt.    9 beta  a   -0.70707 X
+  ----------------------------------------------------------------------------
+  Root   8         a              0.317880025 a.u.                8.6500 eV 
+  <S2> =   2.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX  0.00000  XY  0.00000  XZ -0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ  0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    5 alpha a   ---  Virt.    9 alpha a    0.50101 X
+     Occ.    6 alpha a   ---  Virt.    8 alpha a   -0.50101 X
+     Occ.    5 beta  a   ---  Virt.    9 beta  a   -0.50098 X
+     Occ.    6 beta  a   ---  Virt.    8 beta  a    0.50098 X
+  ----------------------------------------------------------------------------
+  Root   9         a              0.317880025 a.u.                8.6500 eV 
+  <S2> =   0.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X  0.00000   Y  0.00000   Z  0.00001
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY  0.00000  YZ -0.00001  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    5 alpha a   ---  Virt.    9 alpha a   -0.50098 X
+     Occ.    6 alpha a   ---  Virt.    8 alpha a    0.50098 X
+     Occ.    5 beta  a   ---  Virt.    9 beta  a   -0.50101 X
+     Occ.    6 beta  a   ---  Virt.    8 beta  a    0.50101 X
+  ----------------------------------------------------------------------------
+  Root  10         a              0.355669249 a.u.                9.6783 eV 
+  <S2> =   0.0000
+  ----------------------------------------------------------------------------
+     Transition Moments    X -0.00000   Y -0.00000   Z -0.00000
+     Transition Moments   XX -0.00000  XY -0.00000  XZ  0.00000
+     Transition Moments   YY -0.00000  YZ  0.00000  ZZ -0.00000
+     Dipole Oscillator Strength                    0.0000000000
+     Electric Quadrupole                           0.0000000000
+     Magnetic Dipole                               0.0000000000
+     Total Oscillator Strength                     0.0000000000
+ 
+     Occ.    5 alpha a   ---  Virt.    8 alpha a   -0.49942 X
+     Occ.    6 alpha a   ---  Virt.    9 alpha a    0.49942 X
+     Occ.    5 beta  a   ---  Virt.    8 beta  a   -0.49942 X
+     Occ.    6 beta  a   ---  Virt.    9 beta  a    0.49942 X
+ 
+              Target root =      6
+          Target symmetry = none
+      Ground state energy =   -106.950578586344
+        Excitation energy =      0.317498623636
+     Excited state energy =   -106.633079962709
+ 
+  stored tddft:energy   -106.633079962709     
+ fn_civecs: 
+ ./tddftgrad_n2_uks.civecs                                                      
+                                                                                
+                                                                                
+                   
+
+  CI vectors are stored in ./tddftgrad_n2_uks.civecs       
+ 
+ 
+                           NWChem TDDFT Gradient Module
+                           ----------------------------
+ 
+ 
+  int_init: cando_txs set to always be  F
+                  Unrestricted N2 TDDFT Gradients with BNL/3-21G
+ 
+ 
+ Calculated gradients of:
+ Number of Unrestricted roots   1
+ Unrestricted roots    6 
+ 
+ Start at time  cpu:        9.3s  wall:        9.3s
+ 
+ nroot:                      1
+TDDFT Energy Check(  1) =       0.31749862365553
+
+
+Iterative solution of linear equations
+  No. of variables      154
+  No. of equations        1
+  Maximum subspace       40
+        Iterations      250
+       Convergence  1.0D-04
+        Start time     10.3
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      1    5.93D-03      10.5
+     2      2    1.39D-03      10.6
+     3      3    4.23D-05      10.8
+  int_init: cando_txs set to always be  F
+  intd_init: cando_txs set to always be  F
+ 
+     Multipole analysis of the density
+     ---------------------------------
+ 
+     L   x y z        total
+     -   - - -        -----
+     0   0 0 0     -0.000000
+ 
+     1   1 0 0      0.000001
+     1   0 1 0     -0.000001
+     1   0 0 1     -0.000000
+ 
+     2   2 0 0     -7.852039
+     2   1 1 0     -0.449428
+     2   1 0 1      0.000000
+     2   0 2 0     -7.864190
+     2   0 1 1      0.000000
+     2   0 0 2     -7.915175
+ 
+ 
+     No. of electrons (tr(P*S)):     0.1400000E+02
+ 
+
+
+                         Root   6
+
+                         TDDFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 N       0.000000   0.000000  -1.068763    0.000000   0.000000   0.253428
+   2 N       0.000000   0.000000   1.068763    0.000000   0.000000  -0.253428
+ 
+ TDDFT Gradient time  cpu:        2.6s  wall:        2.6s
+
+ Task  times  cpu:        5.9s     wall:        5.9s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls: 4275     4255     3.31e+05 1.38e+05 8.51e+04 1530        0      754     
+number of processes/call 4.61e+12 3.16e+10 -1.08e+14 0.00e+00 0.00e+00
+bytes total:             1.39e+08 3.90e+07 7.11e+07 1.30e+03 0.00e+00 6.03e+03
+bytes remote:            2.20e+07 4.31e+06 3.82e+07 -1.30e+03 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 11915808 bytes
+ 
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        17	       135
+	current total bytes		         0	         0
+	maximum total bytes		   3936176	  22510824
+	maximum total K-bytes		      3937	     22511
+	maximum total M-bytes		         4	        23
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:       11.9s     wall:       11.9s
diff --git a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw
new file mode 100644
index 00000000000..74e03db8fd5
--- /dev/null
+++ b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw
@@ -0,0 +1,57 @@
+echo
+start w2_mbk
+#https://theochem.weizmann.ac.il/web/papers/BMK/hbonds.txt
+geometry w2
+O    -0.06669458    -1.51548186     0.00000000
+H     0.81006678    -1.89582288     0.00000000
+H     0.06441562    -0.55983810     0.00000000
+O     0.05688431     1.38863235     0.00000000
+H    -0.41923751     1.71488519    -0.76387049
+H    -0.41923751     1.71488519     0.76387049
+end
+geometry w1
+  O   0.06178101    -1.39076908     0.00000000
+  H  -0.41362063    -1.71843908    -0.76373356
+  H  -0.41362063    -1.71843908     0.76373356
+end
+
+basis spherical
+* library aug-pc-2
+bqH library H aug-pc-2
+bqO library O aug-pc-2
+end
+
+driver
+clear
+tight
+end
+
+dft
+direct
+grid xfine
+convergence energy 1d-9
+tolerances acccoul 14
+xc GGA_C_BMK  HYB_MGGA_X_BMK
+noprint "final vectors analysis" multipole
+end
+set geometry w1
+set lindep:n_dep 0
+set grid:eaf_size_in_dbl              9304257
+task dft optimize ignore
+
+driver
+clear
+tight
+maxiter 40
+eprec 1d-7
+end
+
+set geometry w2
+task dft optimize ignore
+bsse
+mon first 1 2 3
+mon second 4 5 6
+end
+
+task dft optimize
+
diff --git a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out
new file mode 100644
index 00000000000..8e8ef51c09e
--- /dev/null
+++ b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out
@@ -0,0 +1,198718 @@
+ argument  1 = /home/edo/tahoma/nwchem-ompi/src/w2_bmk.nw
+  NWChem w/ OpenMP: maximum threads =    1
+ 
+
+
+============================== echo of input deck ==============================
+echo
+start w2_mbk
+permanent_dir /tahoma/edo/scr
+scratch_dir /big_scratch
+#https://theochem.weizmann.ac.il/web/papers/BMK/hbonds.txt
+geometry w2
+O    -0.06669458    -1.51548186     0.00000000
+H     0.81006678    -1.89582288     0.00000000
+H     0.06441562    -0.55983810     0.00000000
+O     0.05688431     1.38863235     0.00000000
+H    -0.41923751     1.71488519    -0.76387049
+H    -0.41923751     1.71488519     0.76387049
+end
+geometry w1
+  O   0.06178101    -1.39076908     0.00000000
+  H  -0.41362063    -1.71843908    -0.76373356
+  H  -0.41362063    -1.71843908     0.76373356
+end
+
+basis spherical
+* library aug-pc-2
+bqH library H aug-pc-2
+bqO library O aug-pc-2
+end
+
+driver
+clear
+tight
+end
+
+dft
+direct
+grid xfine
+convergence energy 1d-9
+tolerances acccoul 14
+xc GGA_C_BMK  HYB_MGGA_X_BMK
+noprint "final vectors analysis" multipole
+end
+set geometry w1
+set lindep:n_dep 0
+task dft optimize ignore
+
+driver
+clear
+tight
+maxiter 40
+eprec 1d-7
+end
+
+set geometry w2
+task dft optimize ignore
+bsse
+mon first 1 2 3
+mon second 4 5 6
+end
+
+task dft optimize
+
+================================================================================
+
+
+                                         
+                                         
+ 
+ 
+             Northwest Computational Chemistry Package (NWChem) 7.0.1
+             --------------------------------------------------------
+ 
+ 
+                    Environmental Molecular Sciences Laboratory
+                       Pacific Northwest National Laboratory
+                                Richland, WA 99352
+ 
+                              Copyright (c) 1994-2020
+                       Pacific Northwest National Laboratory
+                            Battelle Memorial Institute
+ 
+             NWChem is an open-source computational chemistry package
+                        distributed under the terms of the
+                      Educational Community License (ECL) 2.0
+             A copy of the license is included with this distribution
+                              in the LICENSE.TXT file
+ 
+                                  ACKNOWLEDGMENT
+                                  --------------
+
+            This software and its documentation were developed at the
+            EMSL at Pacific Northwest National Laboratory, a multiprogram
+            national laboratory, operated for the U.S. Department of Energy
+            by Battelle under Contract Number DE-AC05-76RL01830. Support
+            for this work was provided by the Department of Energy Office
+            of Biological and Environmental Research, Office of Basic
+            Energy Sciences, and the Office of Advanced Scientific Computing.
+
+
+           Job information
+           ---------------
+
+    hostname        = t81.emsl.pnl.gov
+    program         = /big_scratch/nwchem.edo
+    date            = Mon Jul 12 14:10:11 2021
+
+    compiled        = Mon_Jul_12_12:47:23_2021
+    source          = /home/edo/tahoma/nwchem-ompi
+    nwchem branch   = 7.0.0
+    nwchem revision = nwchem_on_git-2392-ge887fb6
+    ga revision     = 5.8.0
+    use scalapack   = T
+    input           = /home/edo/tahoma/nwchem-ompi/src/w2_bmk.nw
+    prefix          = w2_mbk.
+    data base       = /tahoma/edo/scr/w2_mbk.db
+    status          = startup
+    nproc           =       70
+    time left       =     -1s
+
+
+
+           Memory information
+           ------------------
+
+    heap     =   13107196 doubles =    100.0 Mbytes
+    stack    =   13107201 doubles =    100.0 Mbytes
+    global   =   26214400 doubles =    200.0 Mbytes (distinct from heap & stack)
+    total    =   52428797 doubles =    400.0 Mbytes
+    verify   = yes
+    hardfail = no 
+
+
+           Directory information
+           ---------------------
+ 
+  0 permanent = /tahoma/edo/scr
+  0 scratch   = /big_scratch
+ 
+ 
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+
+ Scaling coordinates for geometry "w2" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ CS  symmetry detected
+
+          ------
+          auto-z
+          ------
+  autoz: The atoms group into disjoint clusters
+ cluster   1:    1    2    3 
+ cluster   2:    4    5    6 
+ Connecting clusters   1   2 via atoms    3    4 r = 1.95
+  autoz: regenerating connections with new bonds
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                                Geometry "w2" -> ""
+                                -------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06767839     1.51331175     0.00000000
+    2 H                    1.0000     0.80830014     1.89545229     0.00000000
+    3 H                    1.0000     0.06539384     0.55793922     0.00000000
+    4 O                    8.0000     0.06186349    -1.39054259     0.00000000
+    5 H                    1.0000    -0.41358740    -1.71777240    -0.76387049
+    6 H                    1.0000    -0.41358740    -1.71777240     0.76387049
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.6753185594
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       0.95570
+    2 Stretch                  1     3                       0.96460
+    3 Stretch                  3     4                       1.94849
+    4 Stretch                  4     5                       0.95741
+    5 Stretch                  4     6                       0.95741
+    6 Bend                     1     3     4               171.96658
+    7 Bend                     2     1     3               105.63934
+    8 Bend                     3     4     5               110.04062
+    9 Bend                     3     4     6               110.04062
+   10 Bend                     5     4     6               105.85098
+   11 Torsion                  1     3     4     5          58.13300
+   12 Torsion                  1     3     4     6         -58.13300
+   13 Torsion                  2     1     3     4         180.00000
+ 
+ 
+            XYZ format geometry
+            -------------------
+     6
+ w2
+ O                    -0.06767839     1.51331175     0.00000000
+ H                     0.80830014     1.89545229     0.00000000
+ H                     0.06539384     0.55793922     0.00000000
+ O                     0.06186349    -1.39054259     0.00000000
+ H                    -0.41358740    -1.71777240    -0.76387049
+ H                    -0.41358740    -1.71777240     0.76387049
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.80602  |     0.95570
+    3 H                |   1 O                |     1.82282  |     0.96460
+    5 H                |   4 O                |     1.80924  |     0.95741
+    6 H                |   4 O                |     1.80924  |     0.95741
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          4
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |   105.64
+    5 H                |   4 O                |   6 H                |   105.85
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          2
+ ==============================================================================
+
+
+
+
+ Scaling coordinates for geometry "w1" by  1.889725989
+ (inverse scale =  0.529177249)
+
+ C2V symmetry detected
+
+          ------
+          auto-z
+          ------
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                               Geometry "w1" -> "  "
+                               ---------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000     0.11547716
+    2 H                    1.0000    -0.76373356     0.00000000    -0.46190863
+    3 H                    1.0000     0.76373356     0.00000000    -0.46190863
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.1897790219
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     2
+ 
+      Symmetry unique atoms
+ 
+     1    2
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value
+      ----------- --------  ----- ----- ----- ----- ----- ----------
+    1 Stretch                  1     2                       0.95743
+    2 Stretch                  1     3                       0.95743
+    3 Bend                     2     1     3               105.82113
+ 
+ 
+            XYZ format geometry
+            -------------------
+     3
+ w1
+ O                     0.00000000     0.00000000     0.11547716
+ H                    -0.76373356     0.00000000    -0.46190863
+ H                     0.76373356     0.00000000    -0.46190863
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.80927  |     0.95743
+    3 H                |   1 O                |     1.80927  |     0.95743
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          2
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |   105.82
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          1
+ ==============================================================================
+
+
+
+  library name resolved from: environment
+  library file name is: </cluster/apps/nwchem/nwchem-7.0.1/src/basis/libraries/>
+  
+
+ **** WARNING Zero Coefficient **** on atom "             bqO"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "             bqO"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ *                          aug-pc-2                  on all atoms 
+
+
+ 
+  Deleted DRIVER restart files 
+ 
+ 
+ 
+                           NWChem Geometry Optimization
+                           ----------------------------
+ 
+ 
+  no constraints, skipping   0.000000000000000E+000
+ maximum gradient threshold         (gmax) =   0.000015
+ rms gradient threshold             (grms) =   0.000010
+ maximum cartesian step threshold   (xmax) =   0.000060
+ rms cartesian step threshold       (xrms) =   0.000040
+ fixed trust radius                (trust) =   0.300000
+ maximum step size to saddle      (sadstp) =   0.100000
+ energy precision                  (eprec) =   5.0D-06
+ maximum number of steps          (nptopt) =   20
+ initial hessian option           (inhess) =    0
+ line search option               (linopt) =    1
+ hessian update option            (modupd) =    1
+ saddle point option              (modsad) =    0
+ initial eigen-mode to follow     (moddir) =    0
+ initial variable to follow       (vardir) =    0
+ follow first negative mode     (firstneg) =    T
+ apply conjugacy                    (opcg) =    F
+ source of zmatrix                         =   autoz   
+
+
+          -------------------
+          Energy Minimization
+          -------------------
+
+ 
+ Names of Z-matrix variables 
+    1              2              3         
+ 
+ Variables with the same non-blank name are constrained to be equal
+ 
+ 
+ Using diagonal initial Hessian 
+ Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10
+
+          --------
+          Step   0
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w1"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000     0.11547716
+    2 H                    1.0000    -0.76373356     0.00000000    -0.46190863
+    3 H                    1.0000     0.76373356     0.00000000    -0.46190863
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.1897790219
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     2
+ 
+      Symmetry unique atoms
+ 
+     1    2
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+                      Basis "ao basis" -> "ao basis" (spherical)
+                      -----
+  bqH
+  ---
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  7.54230000E+01  0.002407
+  1 S  1.13500000E+01  0.018487
+  1 S  2.59930000E+00  0.089742
+  1 S  7.35130000E-01  0.281110
+ 
+  2 S  2.31670000E-01  1.000000
+ 
+  3 S  7.41470000E-02  1.000000
+ 
+  4 S  2.23340000E-02  1.000000
+ 
+  5 P  1.60000000E+00  1.000000
+ 
+  6 P  4.50000000E-01  1.000000
+ 
+  7 P  6.70010000E-02  1.000000
+ 
+  8 D  1.25000000E+00  1.000000
+ 
+  9 D  8.93340000E-02  1.000000
+ 
+  bqO
+  ---
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.47820000E+04  0.000535
+  1 S  2.21730000E+03  0.004137
+  1 S  5.04740000E+02  0.021245
+  1 S  1.42870000E+02  0.082453
+  1 S  4.63000000E+01  0.236710
+  1 S  1.63370000E+01  0.440390
+  1 S  5.98280000E+00  0.364650
+ 
+  2 S  2.21730000E+03 -0.000002
+  2 S  5.04740000E+02 -0.000058
+  2 S  1.42870000E+02 -0.000795
+  2 S  4.63000000E+01 -0.007313
+  2 S  1.63370000E+01 -0.040574
+  2 S  5.98280000E+00 -0.091594
+  2 S  1.67180000E+00  0.209400
+ 
+  3 S  6.46620000E-01  1.000000
+ 
+  4 S  2.16690000E-01  1.000000
+ 
+  5 S  6.81410000E-02  1.000000
+ 
+  6 P  6.04240000E+01  0.006895
+  6 P  1.39350000E+01  0.049005
+  6 P  4.15310000E+00  0.182550
+  6 P  1.41580000E+00  0.376330
+ 
+  7 P  4.75490000E-01  1.000000
+ 
+  8 P  1.45290000E-01  1.000000
+ 
+  9 P  4.18710000E-02  1.000000
+ 
+ 10 D  2.20000000E+00  1.000000
+ 
+ 11 D  6.50000000E-01  1.000000
+ 
+ 12 D  1.25610000E-01  1.000000
+ 
+ 13 F  1.10000000E+00  1.000000
+ 
+ 14 F  1.67480000E-01  1.000000
+ 
+  O (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.47820000E+04  0.000535
+  1 S  2.21730000E+03  0.004137
+  1 S  5.04740000E+02  0.021245
+  1 S  1.42870000E+02  0.082453
+  1 S  4.63000000E+01  0.236710
+  1 S  1.63370000E+01  0.440390
+  1 S  5.98280000E+00  0.364650
+ 
+  2 S  2.21730000E+03 -0.000002
+  2 S  5.04740000E+02 -0.000058
+  2 S  1.42870000E+02 -0.000795
+  2 S  4.63000000E+01 -0.007313
+  2 S  1.63370000E+01 -0.040574
+  2 S  5.98280000E+00 -0.091594
+  2 S  1.67180000E+00  0.209400
+ 
+  3 S  6.46620000E-01  1.000000
+ 
+  4 S  2.16690000E-01  1.000000
+ 
+  5 S  6.81410000E-02  1.000000
+ 
+  6 P  6.04240000E+01  0.006895
+  6 P  1.39350000E+01  0.049005
+  6 P  4.15310000E+00  0.182550
+  6 P  1.41580000E+00  0.376330
+ 
+  7 P  4.75490000E-01  1.000000
+ 
+  8 P  1.45290000E-01  1.000000
+ 
+  9 P  4.18710000E-02  1.000000
+ 
+ 10 D  2.20000000E+00  1.000000
+ 
+ 11 D  6.50000000E-01  1.000000
+ 
+ 12 D  1.25610000E-01  1.000000
+ 
+ 13 F  1.10000000E+00  1.000000
+ 
+ 14 F  1.67480000E-01  1.000000
+ 
+  H (Hydrogen)
+  ------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  7.54230000E+01  0.002407
+  1 S  1.13500000E+01  0.018487
+  1 S  2.59930000E+00  0.089742
+  1 S  7.35130000E-01  0.281110
+ 
+  2 S  2.31670000E-01  1.000000
+ 
+  3 S  7.41470000E-02  1.000000
+ 
+  4 S  2.23340000E-02  1.000000
+ 
+  5 P  1.60000000E+00  1.000000
+ 
+  6 P  4.50000000E-01  1.000000
+ 
+  7 P  6.70010000E-02  1.000000
+ 
+  8 D  1.25000000E+00  1.000000
+ 
+  9 D  8.93340000E-02  1.000000
+ 
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1         35
+        a2         12
+        b1         27
+        b2         18
+ 
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  Caching 1-el integrals 
+  tol_rho modified to match energy
+  convergence criterion.
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   200
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:         -75.78154103
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -75.947345
+ 1-e energy   =    -121.737482
+ 2-e energy   =      36.600358
+ HOMO         =      -0.481527
+ LUMO         =       0.008644
+ 
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 a1          3 b1          4 a1          5 b2      
+     6 a1          7 b1          8 a1          9 b2         10 a1      
+    11 b1         12 b1         13 a1         14 a2         15 b2      
+ 
+   Time after variat. SCF:      1.6
+   Time prior to 1st pass:      1.6
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      3        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.07            13067068
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.3899499774 -8.56D+01  7.42D-03  3.89D-01     1.8
+ d= 0,ls=0.0,diis     2    -76.3917988321 -1.85D-03  3.20D-03  4.18D-01     1.9
+ d= 0,ls=0.0,diis     3    -76.4258010036 -3.40D-02  4.27D-04  8.78D-03     2.0
+ d= 0,ls=0.0,diis     4    -76.4265178624 -7.17D-04  1.19D-04  1.39D-04     2.1
+ d= 0,ls=0.0,diis     5    -76.4265294140 -1.16D-05  4.13D-05  9.40D-07     2.2
+ d= 0,ls=0.0,diis     6    -76.4265296125 -1.99D-07  6.56D-06  2.85D-08     2.3
+ d= 0,ls=0.0,diis     7    -76.4265296184 -5.90D-09  1.19D-06  4.95D-10     2.4
+ d= 0,ls=0.0,diis     8    -76.4265296185 -1.37D-10  9.64D-08  5.92D-12     2.5
+
+
+         Total DFT energy =      -76.426529618510
+      One electron energy =     -123.077294240799
+           Coulomb energy =       46.756046150482
+    Exchange-Corr. energy =       -9.295060550072
+ Nuclear repulsion energy =        9.189779021879
+
+ Numeric. integr. density =       10.000000014574
+
+     Total iterative time =      0.9s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                3.0          3.0
+                     a2                0.0          0.0
+                     b1                1.0          1.0
+                     b2                1.0          1.0
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.09610974
+
+ moments of inertia (a.u.)
+ ------------------
+           2.131079043132           0.000000000000           0.000000000000
+           0.000000000000           6.329602114537           0.000000000000
+           0.000000000000           0.000000000000           4.198523071406
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   200
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.000000   0.000000   0.218220    0.000000   0.000000   0.000242
+   2 H      -1.443247   0.000000  -0.872881   -0.001243   0.000000  -0.000121
+   3 H       1.443247   0.000000  -0.872881    0.001243   0.000000  -0.000121
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.05   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.05   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@    0     -76.42652962  0.0D+00  0.00106  0.00094  0.00000  0.00000      2.9
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95743    0.00106
+    2 Stretch                  1     3                       0.95743    0.00106
+    3 Bend                     2     1     3               105.82113    0.00063
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1         35
+        a2         12
+        b1         27
+        b2         18
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   200
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 a1          3 b1          4 a1          5 b2      
+     6 a1          7 b1          8 a1          9 b2         10 a1      
+    11 b1         12 b1         13 a1         14 a2         15 b2      
+ 
+   Time after variat. SCF:      3.0
+   Time prior to 1st pass:      3.0
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      3        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.07            13067068
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265309686 -8.56D+01  6.92D-05  4.08D-05     3.1
+ d= 0,ls=0.0,diis     2    -76.4265338654 -2.90D-06  2.56D-05  4.87D-06     3.2
+ d= 0,ls=0.0,diis     3    -76.4265339359 -7.05D-08  8.08D-06  4.06D-06     3.3
+ d= 0,ls=0.0,diis     4    -76.4265342620 -3.26D-07  2.11D-06  8.24D-09     3.4
+ d= 0,ls=0.0,diis     5    -76.4265342629 -8.97D-10  6.17D-07  2.66D-10     3.6
+
+
+         Total DFT energy =      -76.426534262922
+      One electron energy =     -123.104372394031
+           Coulomb energy =       46.768870612644
+    Exchange-Corr. energy =       -9.296672374843
+ Nuclear repulsion energy =        9.205639893308
+
+ Numeric. integr. density =       10.000000014248
+
+     Total iterative time =      0.6s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                3.0          3.0
+                     a2                0.0          0.0
+                     b1                1.0          1.0
+                     b2                1.0          1.0
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.09782824
+
+ moments of inertia (a.u.)
+ ------------------
+           2.143197108723           0.000000000000           0.000000000000
+           0.000000000000           6.306633111809           0.000000000000
+           0.000000000000           0.000000000000           4.163436003086
+ Line search: 
+     step= 1.00 grad=-1.4D-05 hess= 9.6D-06 energy=    -76.426534 mode=accept  
+ new step= 1.00                   predicted energy=    -76.426534
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   1
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w1"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000     0.11657001
+    2 H                    1.0000    -0.76053560     0.00000000    -0.46245506
+    3 H                    1.0000     0.76053560     0.00000000    -0.46245506
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.2056398933
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0144563740
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     2
+ 
+      Symmetry unique atoms
+ 
+     1    2
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1         35
+        a2         12
+        b1         27
+        b2         18
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =    -76.426534262922
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   200
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.000000   0.000000   0.220285    0.000000   0.000000  -0.000899
+   2 H      -1.437204   0.000000  -0.873913    0.000644   0.000000   0.000449
+   3 H       1.437204   0.000000  -0.873913   -0.000644   0.000000   0.000449
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.05   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.05   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    1     -76.42653426 -4.6D-06  0.00078  0.00064  0.00297  0.00605      4.0
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95587   -0.00078
+    2 Stretch                  1     3                       0.95587   -0.00078
+    3 Bend                     2     1     3               105.43317   -0.00003
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1         35
+        a2         12
+        b1         27
+        b2         18
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   200
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 a1          3 b1          4 a1          5 b2      
+     6 a1          7 b1          8 a1          9 b2         10 a1      
+    11 b1         12 b1         13 a1         14 a2         15 b2      
+ 
+   Time after variat. SCF:      4.2
+   Time prior to 1st pass:      4.2
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      3        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.07            13067068
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265349635 -8.56D+01  1.61D-05  4.89D-06     4.3
+ d= 0,ls=0.0,diis     2    -76.4265352879 -3.24D-07  8.11D-06  8.71D-07     4.4
+ d= 0,ls=0.0,diis     3    -76.4265353158 -2.79D-08  3.14D-06  5.18D-07     4.5
+ d= 0,ls=0.0,diis     4    -76.4265353579 -4.21D-08  7.60D-07  2.93D-09     4.6
+ d= 0,ls=0.0,diis     5    -76.4265353582 -3.20D-10  3.46D-07  6.73D-11     4.7
+
+
+         Total DFT energy =      -76.426535358192
+      One electron energy =     -123.091678999930
+           Coulomb energy =       46.762612614757
+    Exchange-Corr. energy =       -9.295918126958
+ Nuclear repulsion energy =        9.198449153939
+
+ Numeric. integr. density =       10.000000014294
+
+     Total iterative time =      0.6s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                3.0          3.0
+                     a2                0.0          0.0
+                     b1                1.0          1.0
+                     b2                1.0          1.0
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.09837713
+
+ moments of inertia (a.u.)
+ ------------------
+           2.147074849787           0.000000000000           0.000000000000
+           0.000000000000           6.316465524543           0.000000000000
+           0.000000000000           0.000000000000           4.169390674756
+ Line search: 
+     step= 1.00 grad=-2.2D-06 hess= 1.1D-06 energy=    -76.426535 mode=accept  
+ new step= 1.00                   predicted energy=    -76.426535
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   2
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w1"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000     0.11691907
+    2 H                    1.0000    -0.76107928     0.00000000    -0.46262959
+    3 H                    1.0000     0.76107928     0.00000000    -0.46262959
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.1984491539
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0190737301
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     2
+ 
+      Symmetry unique atoms
+ 
+     1    2
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1         35
+        a2         12
+        b1         27
+        b2         18
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =    -76.426535358192
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   200
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.000000   0.000000   0.220945    0.000000   0.000000   0.000011
+   2 H      -1.438231   0.000000  -0.874243   -0.000004   0.000000  -0.000006
+   3 H       1.438231   0.000000  -0.874243    0.000004   0.000000  -0.000006
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.05   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.05   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2     -76.42653536 -1.1D-06  0.00001  0.00001  0.00055  0.00103      5.1
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95662    0.00001
+    2 Stretch                  1     3                       0.95662    0.00001
+    3 Bend                     2     1     3               105.42272   -0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1         35
+        a2         12
+        b1         27
+        b2         18
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   200
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a1          2 a2          3 b1          4 b2      
+ 
+  Orbital symmetries:
+ 
+     1 a1          2 a1          3 b1          4 a1          5 b2      
+     6 a1          7 b1          8 a1          9 b2         10 a1      
+    11 b1         12 b1         13 a1         14 a2         15 b2      
+ 
+   Time after variat. SCF:      5.3
+   Time prior to 1st pass:      5.3
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      3        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.07            13066804
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265353583 -8.56D+01  2.45D-07  7.51D-10     5.4
+ d= 0,ls=0.0,diis     2    -76.4265353583 -6.70D-11  7.37D-08  7.14D-11     5.5
+
+
+         Total DFT energy =      -76.426535358348
+      One electron energy =     -123.091814387033
+           Coulomb energy =       46.762692708688
+    Exchange-Corr. energy =       -9.295927791121
+ Nuclear repulsion energy =        9.198514111118
+
+ Numeric. integr. density =       10.000000014295
+
+     Total iterative time =      0.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a1                3.0          3.0
+                     a2                0.0          0.0
+                     b1                1.0          1.0
+                     b2                1.0          1.0
+ 
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.09836170
+
+ moments of inertia (a.u.)
+ ------------------
+           2.146965751511           0.000000000000           0.000000000000
+           0.000000000000           6.316381059185           0.000000000000
+           0.000000000000           0.000000000000           4.169415307674
+ Line search: 
+     step= 1.00 grad=-2.8D-10 hess= 1.2D-10 energy=    -76.426535 mode=accept  
+ new step= 1.00                   predicted energy=    -76.426535
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   3
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w1"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000     0.11690925
+    2 H                    1.0000    -0.76108153     0.00000000    -0.46262468
+    3 H                    1.0000     0.76108153     0.00000000    -0.46262468
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.1985141111
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0189438802
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     2
+ 
+      Symmetry unique atoms
+ 
+     1    2
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a1         35
+        a2         12
+        b1         27
+        b2         18
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =    -76.426535358348
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   200
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.000000   0.000000   0.220926    0.000000   0.000000   0.000000
+   2 H      -1.438236   0.000000  -0.874234   -0.000000   0.000000  -0.000000
+   3 H       1.438236   0.000000  -0.874234    0.000000   0.000000  -0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.05   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.05   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    3     -76.42653536 -1.6D-10  0.00000  0.00000  0.00001  0.00002      6.0
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95661    0.00000
+    2 Stretch                  1     3                       0.95661    0.00000
+    3 Bend                     2     1     3               105.42428    0.00000
+ 
+
+      ----------------------
+      Optimization converged
+      ----------------------
+
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    3     -76.42653536 -1.6D-10  0.00000  0.00000  0.00001  0.00002      6.0
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95661    0.00000
+    2 Stretch                  1     3                       0.95661    0.00000
+    3 Bend                     2     1     3               105.42428    0.00000
+ 
+ 
+ 
+                            Geometry "geometry" -> "w1"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000     0.00000000     0.11690925
+    2 H                    1.0000    -0.76108153     0.00000000    -0.46262468
+    3 H                    1.0000     0.76108153     0.00000000    -0.46262468
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.1985141111
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0189438802
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             C2v       
+ Group number             16
+ Group order               4
+ No. of unique centers     2
+ 
+      Symmetry unique atoms
+ 
+     1    2
+ 
+ 
+                Final and change from initial internal coordinates
+                --------------------------------------------------
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value       Change
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95661   -0.00081
+    2 Stretch                  1     3                       0.95661   -0.00081
+    3 Bend                     2     1     3               105.42428   -0.39685
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.80773  |     0.95661
+    3 H                |   1 O                |     1.80773  |     0.95661
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          2
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |   105.42
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          1
+ ==============================================================================
+
+
+
+
+ Task  times  cpu:        3.6s     wall:        4.7s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+  Deleted DRIVER restart files 
+ 
+ 
+ 
+                           NWChem Geometry Optimization
+                           ----------------------------
+ 
+ 
+  no constraints, skipping   0.000000000000000E+000
+ maximum gradient threshold         (gmax) =   0.000015
+ rms gradient threshold             (grms) =   0.000010
+ maximum cartesian step threshold   (xmax) =   0.000060
+ rms cartesian step threshold       (xrms) =   0.000040
+ fixed trust radius                (trust) =   0.300000
+ maximum step size to saddle      (sadstp) =   0.100000
+ energy precision                  (eprec) =   1.0D-07
+ maximum number of steps          (nptopt) =   40
+ initial hessian option           (inhess) =    0
+ line search option               (linopt) =    1
+ hessian update option            (modupd) =    1
+ saddle point option              (modsad) =    0
+ initial eigen-mode to follow     (moddir) =    0
+ initial variable to follow       (vardir) =    0
+ follow first negative mode     (firstneg) =    T
+ apply conjugacy                    (opcg) =    F
+ source of zmatrix                         =   autoz   
+
+
+          -------------------
+          Energy Minimization
+          -------------------
+
+ 
+ Names of Z-matrix variables 
+    1              2              3              4              5         
+    6              7              8              9             10         
+   11             12             13         
+ 
+ Variables with the same non-blank name are constrained to be equal
+ 
+ 
+ Using diagonal initial Hessian 
+ Scaling for Hessian diagonals: bonds = 1.00  angles = 0.25  torsions = 0.10
+
+          --------
+          Step   0
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06767839     1.51331175     0.00000000
+    2 H                    1.0000     0.80830014     1.89545229     0.00000000
+    3 H                    1.0000     0.06539384     0.55793922     0.00000000
+    4 O                    8.0000     0.06186349    -1.39054259     0.00000000
+    5 H                    1.0000    -0.41358740    -1.71777240    -0.76387049
+    6 H                    1.0000    -0.41358740    -1.71777240     0.76387049
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.6753185594
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ !! nbf/nmo/basis-name mismatch 
+           nbf= 184 nbf_file=  92
+           nmo= 184 nmo_file=  92
+           basis="ao basis" basis_file="ao basis"
+
+  Either an incorrect movecs file was 
+ specified, or linear dependence has changed,
+  or the basis name was changed. 
+
+ Loading old vectors from job with title :
+
+
+
+ 
+  Load of old vectors failed.   Forcing atomic density guess
+ 
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:        -151.56308206
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =    -151.935355
+ 1-e energy   =    -280.068524
+ 2-e energy   =      91.457851
+ HOMO         =      -0.480730
+ LUMO         =       0.000794
+ 
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a'      
+     6 a"          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a'         20 a"      
+ 
+   Time after variat. SCF:      6.4
+   Time prior to 1st pass:      6.4
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.7944455539 -1.89D+02  1.03D-02  7.19D-01     6.8
+ d= 0,ls=0.0,diis     2   -152.8030498256 -8.60D-03  4.76D-03  6.95D-01     7.1
+ d= 0,ls=0.0,diis     3   -152.8586418994 -5.56D-02  4.42D-04  1.77D-02     7.4
+ d= 0,ls=0.0,diis     4   -152.8600832141 -1.44D-03  1.56D-04  3.02D-04     7.7
+ d= 0,ls=0.0,diis     5   -152.8601039297 -2.07D-05  5.13D-05  4.95D-05     8.1
+  Resetting Diis
+ d= 0,ls=0.0,diis     6   -152.8601078602 -3.93D-06  2.93D-05  3.92D-06     8.4
+ d= 0,ls=0.0,diis     7   -152.8601082460 -3.86D-07  5.39D-06  3.06D-08     8.8
+ d= 0,ls=0.0,diis     8   -152.8601082499 -3.90D-09  8.16D-07  1.91D-08     9.1
+ d= 0,ls=0.0,diis     9   -152.8601082515 -1.61D-09  8.94D-07  1.93D-09     9.4
+ d= 0,ls=0.0,diis    10   -152.8601082518 -2.41D-10  2.65D-07  8.87D-11     9.7
+
+
+         Total DFT energy =     -152.860108251772
+      One electron energy =     -282.766428145091
+           Coulomb energy =      111.831052270222
+    Exchange-Corr. energy =      -18.600050936325
+ Nuclear repulsion energy =       36.675318559422
+
+ Numeric. integr. density =       20.000000000280
+
+     Total iterative time =      3.3s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00241982 y =   0.05108937 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         280.650254557647           0.000000000000           0.000000000000
+           0.000000000000           8.278094548182           0.000000000000
+           0.000000000000           0.000000000000         280.528291675671
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.127894   2.859745   0.000000    0.000035   0.000018   0.000000
+   2 H       1.527466   3.581885   0.000000   -0.000028   0.000033   0.000000
+   3 H       0.123576   1.054352   0.000000   -0.000001  -0.000352   0.000000
+   4 O       0.116905  -2.627744   0.000000   -0.000065   0.000218   0.000000
+   5 H      -0.781567  -3.246119  -1.443506    0.000030   0.000041  -0.000020
+   6 H      -0.781567  -3.246119   1.443506    0.000030   0.000041   0.000020
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@    0    -152.86010825  0.0D+00  0.00030  0.00009  0.00000  0.00000     11.2
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95570   -0.00001
+    2 Stretch                  1     3                       0.96460    0.00005
+    3 Stretch                  3     4                       1.94849   -0.00030
+    4 Stretch                  4     5                       0.95741   -0.00001
+    5 Stretch                  4     6                       0.95741   -0.00001
+    6 Bend                     1     3     4               171.96658   -0.00003
+    7 Bend                     2     1     3               105.63934    0.00004
+    8 Bend                     3     4     5               110.04062   -0.00002
+    9 Bend                     3     4     6               110.04062   -0.00002
+   10 Bend                     5     4     6               105.85098    0.00003
+   11 Torsion                  1     3     4     5          58.13300    0.00001
+   12 Torsion                  1     3     4     6         -58.13300   -0.00001
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     11.4
+   Time prior to 1st pass:     11.4
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601095384 -1.90D+02  2.72D-05  2.89D-06    11.8
+ d= 0,ls=0.0,diis     2   -152.8601098684 -3.30D-07  5.86D-06  4.67D-07    12.1
+ d= 0,ls=0.0,diis     3   -152.8601098783 -9.96D-09  1.86D-06  3.87D-07    12.4
+ d= 0,ls=0.0,diis     4   -152.8601099104 -3.20D-08  6.33D-07  4.72D-10    12.7
+ d= 0,ls=0.0,diis     5   -152.8601099105 -9.15D-11  7.84D-08  1.08D-10    13.1
+
+
+         Total DFT energy =     -152.860109910474
+      One electron energy =     -282.728157257560
+           Coulomb energy =      111.811749458174
+    Exchange-Corr. energy =      -18.599948072841
+ Nuclear repulsion energy =       36.656245961752
+
+ Numeric. integr. density =       20.000000000220
+
+     Total iterative time =      1.6s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00239623 y =   0.05139986 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         281.206222804702          -0.030766807125           0.000000000000
+          -0.030766807125           8.278439009186           0.000000000000
+           0.000000000000           0.000000000000         281.086817465886
+ Line search: 
+     step= 1.00 grad=-1.8D-06 hess= 1.7D-07 energy=   -152.860110 mode=restrict
+ new step= 4.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   1
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06693052     1.52008668     0.00000000
+    2 H                    1.0000     0.81035595     1.89940996     0.00000000
+    3 H                    1.0000     0.06467393     0.56481175     0.00000000
+    4 O                    8.0000     0.06123666    -1.39573775     0.00000000
+    5 H                    1.0000    -0.41431587    -1.72397738    -0.76346771
+    6 H                    1.0000    -0.41431587    -1.72397738     0.76346771
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5992825522
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0016010175     0.0208973502     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     13.3
+   Time prior to 1st pass:     13.3
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545413
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601094671 -1.89D+02  8.13D-05  2.58D-05    13.7
+ d= 0,ls=0.0,diis     2   -152.8601123940 -2.93D-06  1.73D-05  4.18D-06    14.0
+ d= 0,ls=0.0,diis     3   -152.8601124830 -8.90D-08  5.51D-06  3.45D-06    14.3
+ d= 0,ls=0.0,diis     4   -152.8601127684 -2.85D-07  1.83D-06  4.08D-09    14.7
+ d= 0,ls=0.0,diis     5   -152.8601127692 -7.95D-10  2.32D-07  9.65D-10    15.0
+
+
+         Total DFT energy =     -152.860112769214
+      One electron energy =     -282.613864540912
+           Coulomb energy =      111.754116098254
+    Exchange-Corr. energy =      -18.599646878729
+ Nuclear repulsion energy =       36.599282552173
+
+ Numeric. integr. density =       19.999999999927
+
+     Total iterative time =      1.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00232466 y =   0.05233147 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         282.877402466666          -0.123521164927           0.000000000000
+          -0.123521164927           8.279505445848           0.000000000000
+           0.000000000000           0.000000000000         282.765706684686
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.126480   2.872547   0.000000   -0.000125   0.000018   0.000000
+   2 H       1.531351   3.589364   0.000000    0.000037  -0.000056   0.000000
+   3 H       0.122216   1.067339   0.000000    0.000097  -0.000046   0.000000
+   4 O       0.115721  -2.637562   0.000000    0.000140   0.000166   0.000000
+   5 H      -0.782943  -3.257845  -1.442745   -0.000075  -0.000041   0.000012
+   6 H      -0.782943  -3.257845   1.442745   -0.000075  -0.000041  -0.000012
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    1    -152.86011277 -4.5D-06  0.00008  0.00004  0.00661  0.01299     16.4
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95578    0.00001
+    2 Stretch                  1     3                       0.96430   -0.00003
+    3 Stretch                  3     4                       1.96055   -0.00008
+    4 Stretch                  4     5                       0.95748    0.00004
+    5 Stretch                  4     6                       0.95748    0.00004
+    6 Bend                     1     3     4               172.05551   -0.00003
+    7 Bend                     2     1     3               105.53877   -0.00006
+    8 Bend                     3     4     5               110.10156    0.00001
+    9 Bend                     3     4     6               110.10156    0.00001
+   10 Bend                     5     4     6               105.75921   -0.00005
+   11 Torsion                  1     3     4     5          58.11301   -0.00002
+   12 Torsion                  1     3     4     6         -58.11301    0.00002
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     16.6
+   Time prior to 1st pass:     16.6
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601125789 -1.89D+02  3.91D-05  5.19D-06    17.0
+ d= 0,ls=0.0,diis     2   -152.8601131490 -5.70D-07  7.28D-06  6.23D-07    17.3
+ d= 0,ls=0.0,diis     3   -152.8601131547 -5.71D-09  2.41D-06  6.18D-07    17.6
+ d= 0,ls=0.0,diis     4   -152.8601132056 -5.08D-08  8.91D-07  9.08D-10    17.9
+ d= 0,ls=0.0,diis     5   -152.8601132058 -1.56D-10  1.07D-07  1.62D-10    18.3
+
+
+         Total DFT energy =     -152.860113205755
+      One electron energy =     -282.560224866798
+           Coulomb energy =      111.727146929582
+    Exchange-Corr. energy =      -18.599543586832
+ Nuclear repulsion energy =       36.572508318293
+
+ Numeric. integr. density =       19.999999999935
+
+     Total iterative time =      1.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00235855 y =   0.05260611 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.686226587547          -0.215629179064           0.000000000000
+          -0.215629179064           8.277480187766           0.000000000000
+           0.000000000000           0.000000000000         283.570653422306
+ Line search: 
+     step= 1.00 grad=-8.4D-07 hess= 4.0D-07 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   2
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06641507     1.52241254     0.00000000
+    2 H                    1.0000     0.81107619     1.90125818     0.00000000
+    3 H                    1.0000     0.06428148     0.56704311     0.00000000
+    4 O                    8.0000     0.06067810    -1.39771429     0.00000000
+    5 H                    1.0000    -0.41445821    -1.72619183    -0.76355196
+    6 H                    1.0000    -0.41445821    -1.72619183     0.76355196
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5725083183
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0010308047     0.0255181255     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113205755
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.125506   2.876943   0.000000   -0.000072   0.000047   0.000000
+   2 H       1.532712   3.592857   0.000000    0.000026  -0.000009   0.000000
+   3 H       0.121474   1.071556   0.000000    0.000054  -0.000029   0.000000
+   4 O       0.114665  -2.641297   0.000000    0.000047   0.000012   0.000000
+   5 H      -0.783212  -3.262030  -1.442904   -0.000028  -0.000010   0.000022
+   6 H      -0.783212  -3.262030   1.442904   -0.000028  -0.000010  -0.000022
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2    -152.86011321 -4.4D-07  0.00004  0.00002  0.00239  0.00439     19.8
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95578    0.00002
+    2 Stretch                  1     3                       0.96427    0.00004
+    3 Stretch                  3     4                       1.96476    0.00001
+    4 Stretch                  4     5                       0.95743   -0.00000
+    5 Stretch                  4     6                       0.95743   -0.00000
+    6 Bend                     1     3     4               172.10509   -0.00002
+    7 Bend                     2     1     3               105.56183   -0.00002
+    8 Bend                     3     4     5               110.12038    0.00000
+    9 Bend                     3     4     6               110.12038    0.00000
+   10 Bend                     5     4     6               105.78507   -0.00002
+   11 Torsion                  1     3     4     5          58.13983   -0.00001
+   12 Torsion                  1     3     4     6         -58.13983    0.00001
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     20.0
+   Time prior to 1st pass:     20.0
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601132172 -1.89D+02  3.76D-06  2.65D-07    20.3
+ d= 0,ls=0.0,diis     2   -152.8601132441 -2.69D-08  1.08D-06  7.60D-09    20.7
+ d= 0,ls=0.0,diis     3   -152.8601132443 -2.30D-10  3.12D-07  7.94D-09    21.0
+
+
+         Total DFT energy =     -152.860113244316
+      One electron energy =     -282.562677699139
+           Coulomb energy =      111.728396932045
+    Exchange-Corr. energy =      -18.599586264742
+ Nuclear repulsion energy =       36.573753787520
+
+ Numeric. integr. density =       19.999999999949
+
+     Total iterative time =      1.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00240298 y =   0.05264777 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.661394409235          -0.230023578561           0.000000000000
+          -0.230023578561           8.276923381222           0.000000000000
+           0.000000000000           0.000000000000         283.542890244542
+ Line search: 
+     step= 1.00 grad=-5.9D-08 hess= 2.0D-08 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   3
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06634921     1.52236687     0.00000000
+    2 H                    1.0000     0.81113108     1.90116085     0.00000000
+    3 H                    1.0000     0.06407677     0.56702587     0.00000000
+    4 O                    8.0000     0.06055573    -1.39761564     0.00000000
+    5 H                    1.0000    -0.41435505    -1.72616104    -0.76365995
+    6 H                    1.0000    -0.41435505    -1.72616104     0.76365995
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5737537875
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0002833684     0.0262189363     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113244316
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.125382   2.876856   0.000000   -0.000015  -0.000017   0.000000
+   2 H       1.532815   3.592673   0.000000   -0.000004  -0.000004   0.000000
+   3 H       0.121088   1.071524   0.000000    0.000026   0.000027   0.000000
+   4 O       0.114434  -2.641111   0.000000    0.000014  -0.000010   0.000000
+   5 H      -0.783018  -3.261971  -1.443108   -0.000011   0.000002  -0.000005
+   6 H      -0.783018  -3.261971   1.443108   -0.000011   0.000002   0.000005
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    3    -152.86011324 -3.9D-08  0.00002  0.00001  0.00016  0.00039     22.6
+                                              ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575   -0.00001
+    2 Stretch                  1     3                       0.96420   -0.00002
+    3 Stretch                  3     4                       1.96464    0.00001
+    4 Stretch                  4     5                       0.95742    0.00001
+    5 Stretch                  4     6                       0.95742    0.00001
+    6 Bend                     1     3     4               172.12319   -0.00002
+    7 Bend                     2     1     3               105.57495   -0.00000
+    8 Bend                     3     4     5               110.12347   -0.00001
+    9 Bend                     3     4     6               110.12347   -0.00001
+   10 Bend                     5     4     6               105.80689   -0.00000
+   11 Torsion                  1     3     4     5          58.15493   -0.00000
+   12 Torsion                  1     3     4     6         -58.15493    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     22.7
+   Time prior to 1st pass:     22.7
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601132101 -1.89D+02  5.48D-06  5.22D-07    23.1
+ d= 0,ls=0.0,diis     2   -152.8601132677 -5.76D-08  1.19D-06  1.04D-08    23.5
+ d= 0,ls=0.0,diis     3   -152.8601132688 -1.06D-09  2.96D-07  4.15D-09    23.8
+ d= 0,ls=0.0,diis     4   -152.8601132691 -3.06D-10  1.94D-07  6.67D-10    24.1
+
+
+         Total DFT energy =     -152.860113269079
+      One electron energy =     -282.564304215686
+           Coulomb energy =      111.729236076004
+    Exchange-Corr. energy =      -18.599601319132
+ Nuclear repulsion energy =       36.574556189735
+
+ Numeric. integr. density =       19.999999999938
+
+     Total iterative time =      1.4s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00245772 y =   0.05282029 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.642365077715          -0.241715194759           0.000000000000
+          -0.241715194759           8.276273170867           0.000000000000
+           0.000000000000           0.000000000000         283.522086713220
+ Line search: 
+     step= 1.00 grad=-3.0D-08 hess= 5.6D-09 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   4
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06630455     1.52242183     0.00000000
+    2 H                    1.0000     0.81127710     1.90097847     0.00000000
+    3 H                    1.0000     0.06374128     0.56701355     0.00000000
+    4 O                    8.0000     0.06044145    -1.39745118     0.00000000
+    5 H                    1.0000    -0.41422550    -1.72617340    -0.76371107
+    6 H                    1.0000    -0.41422550    -1.72617340     0.76371107
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5745561897
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0006376504     0.0291215382     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113269079
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.125297   2.876960   0.000000   -0.000002  -0.000011   0.000000
+   2 H       1.533091   3.592328   0.000000   -0.000006   0.000008   0.000000
+   3 H       0.120454   1.071500   0.000000    0.000013   0.000006   0.000000
+   4 O       0.114218  -2.640800   0.000000   -0.000022  -0.000035   0.000000
+   5 H      -0.782773  -3.261995  -1.443205    0.000008   0.000016  -0.000004
+   6 H      -0.782773  -3.261995   1.443205    0.000008   0.000016   0.000004
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    4    -152.86011327 -2.5D-08  0.00002  0.00001  0.00022  0.00063     25.7
+                                              ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575   -0.00000
+    2 Stretch                  1     3                       0.96422   -0.00000
+    3 Stretch                  3     4                       1.96447    0.00000
+    4 Stretch                  4     5                       0.95740   -0.00001
+    5 Stretch                  4     6                       0.95740   -0.00001
+    6 Bend                     1     3     4               172.15255   -0.00002
+    7 Bend                     2     1     3               105.58240    0.00001
+    8 Bend                     3     4     5               110.13174   -0.00001
+    9 Bend                     3     4     6               110.13174   -0.00001
+   10 Bend                     5     4     6               105.82011    0.00001
+   11 Torsion                  1     3     4     5          58.16787    0.00000
+   12 Torsion                  1     3     4     6         -58.16787   -0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     25.9
+   Time prior to 1st pass:     25.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601127844 -1.89D+02  1.66D-05  4.62D-06    26.3
+ d= 0,ls=0.0,diis     2   -152.8601132960 -5.12D-07  4.68D-06  1.73D-07    26.6
+ d= 0,ls=0.0,diis     3   -152.8601132996 -3.54D-09  1.48D-06  1.90D-07    26.9
+ d= 0,ls=0.0,diis     4   -152.8601133151 -1.55D-08  5.30D-07  2.25D-09    27.3
+ d= 0,ls=0.0,diis     5   -152.8601133153 -2.52D-10  1.95D-07  7.75D-11    27.6
+
+
+         Total DFT energy =     -152.860113315333
+      One electron energy =     -282.565568558485
+           Coulomb energy =      111.729925979200
+    Exchange-Corr. energy =      -18.599627810181
+ Nuclear repulsion energy =       36.575157074133
+
+ Numeric. integr. density =       19.999999999917
+
+     Total iterative time =      1.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00258274 y =   0.05341920 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.632911482166          -0.266736802855           0.000000000000
+          -0.266736802855           8.275058684307           0.000000000000
+           0.000000000000           0.000000000000         283.509683160515
+ Line search: 
+     step= 1.00 grad=-6.1D-08 hess= 1.5D-08 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   5
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06621061     1.52276749     0.00000000
+    2 H                    1.0000     0.81175187     1.90041385     0.00000000
+    3 H                    1.0000     0.06277496     0.56722761     0.00000000
+    4 O                    8.0000     0.06018850    -1.39703511     0.00000000
+    5 H                    1.0000    -0.41390022    -1.72637899    -0.76378999
+    6 H                    1.0000    -0.41390022    -1.72637899     0.76378999
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5751570741
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0027410327     0.0391977678     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113315333
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.125120   2.877613   0.000000    0.000025  -0.000026   0.000000
+   2 H       1.533989   3.591261   0.000000   -0.000016   0.000014   0.000000
+   3 H       0.118627   1.071905   0.000000   -0.000006   0.000012   0.000000
+   4 O       0.113740  -2.640014   0.000000   -0.000052  -0.000055   0.000000
+   5 H      -0.782158  -3.262383  -1.443354    0.000024   0.000027  -0.000017
+   6 H      -0.782158  -3.262383   1.443354    0.000024   0.000027   0.000017
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    5    -152.86011332 -4.6D-08  0.00002  0.00001  0.00066  0.00183     29.2
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95574   -0.00001
+    2 Stretch                  1     3                       0.96421   -0.00001
+    3 Stretch                  3     4                       1.96426    0.00000
+    4 Stretch                  4     5                       0.95739   -0.00001
+    5 Stretch                  4     6                       0.95739   -0.00001
+    6 Bend                     1     3     4               172.23683   -0.00001
+    7 Bend                     2     1     3               105.58673    0.00002
+    8 Bend                     3     4     5               110.16057   -0.00001
+    9 Bend                     3     4     6               110.16057   -0.00001
+   10 Bend                     5     4     6               105.83735    0.00002
+   11 Torsion                  1     3     4     5          58.19541    0.00001
+   12 Torsion                  1     3     4     6         -58.19541   -0.00001
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     29.4
+   Time prior to 1st pass:     29.4
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601119308 -1.89D+02  2.73D-05  1.25D-05    29.7
+ d= 0,ls=0.0,diis     2   -152.8601133218 -1.39D-06  7.80D-06  4.95D-07    30.1
+ d= 0,ls=0.0,diis     3   -152.8601133303 -8.50D-09  2.51D-06  5.57D-07    30.4
+ d= 0,ls=0.0,diis     4   -152.8601133758 -4.54D-08  8.59D-07  5.91D-09    30.8
+ d= 0,ls=0.0,diis     5   -152.8601133764 -6.68D-10  3.14D-07  2.12D-10    31.1
+
+
+         Total DFT energy =     -152.860113376425
+      One electron energy =     -282.565012771844
+           Coulomb energy =      111.729681898909
+    Exchange-Corr. energy =      -18.599639249900
+ Nuclear repulsion energy =       36.574856746410
+
+ Numeric. integr. density =       19.999999999736
+
+     Total iterative time =      1.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00275861 y =   0.05447505 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.649197757263          -0.300891336970           0.000000000000
+          -0.300891336970           8.273108388373           0.000000000000
+           0.000000000000           0.000000000000         283.523509482187
+ Line search: 
+     step= 1.00 grad=-8.1D-08 hess= 2.0D-08 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   6
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06608451     1.52346669     0.00000000
+    2 H                    1.0000     0.81256203     1.89952372     0.00000000
+    3 H                    1.0000     0.06122616     0.56769584     0.00000000
+    4 O                    8.0000     0.05983872    -1.39639140     0.00000000
+    5 H                    1.0000    -0.41341906    -1.72683949    -0.76381316
+    6 H                    1.0000    -0.41341906    -1.72683949     0.76381316
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5748567464
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0056999838     0.0569618340     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113376425
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124882   2.878935   0.000000    0.000033  -0.000021   0.000000
+   2 H       1.535520   3.589579   0.000000   -0.000014   0.000016   0.000000
+   3 H       0.115701   1.072790   0.000000   -0.000021   0.000002   0.000000
+   4 O       0.113079  -2.638797   0.000000   -0.000065  -0.000064   0.000000
+   5 H      -0.781249  -3.263253  -1.443398    0.000033   0.000033  -0.000014
+   6 H      -0.781249  -3.263253   1.443398    0.000033   0.000033   0.000014
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.65   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    6    -152.86011338 -6.1D-08  0.00003  0.00001  0.00109  0.00293     32.7
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95574   -0.00001
+    2 Stretch                  1     3                       0.96421   -0.00001
+    3 Stretch                  3     4                       1.96409   -0.00000
+    4 Stretch                  4     5                       0.95738   -0.00002
+    5 Stretch                  4     6                       0.95738   -0.00002
+    6 Bend                     1     3     4               172.37227   -0.00000
+    7 Bend                     2     1     3               105.58347    0.00002
+    8 Bend                     3     4     5               110.21277   -0.00001
+    9 Bend                     3     4     6               110.21277   -0.00001
+   10 Bend                     5     4     6               105.84387    0.00003
+   11 Torsion                  1     3     4     5          58.23035    0.00001
+   12 Torsion                  1     3     4     6         -58.23035   -0.00001
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     32.9
+   Time prior to 1st pass:     32.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601117514 -1.89D+02  2.91D-05  1.44D-05    33.3
+ d= 0,ls=0.0,diis     2   -152.8601133561 -1.60D-06  8.90D-06  6.51D-07    33.6
+ d= 0,ls=0.0,diis     3   -152.8601133625 -6.42D-09  2.92D-06  7.63D-07    33.9
+ d= 0,ls=0.0,diis     4   -152.8601134249 -6.24D-08  9.01D-07  5.98D-09    34.2
+ d= 0,ls=0.0,diis     5   -152.8601134256 -7.12D-10  3.31D-07  2.54D-10    34.6
+
+
+         Total DFT energy =     -152.860113425599
+      One electron energy =     -282.561917576308
+           Coulomb energy =      111.728146348259
+    Exchange-Corr. energy =      -18.599620053224
+ Nuclear repulsion energy =       36.573277855674
+
+ Numeric. integr. density =       19.999999999641
+
+     Total iterative time =      1.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00292793 y =   0.05566613 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.695916505535          -0.333950824025           0.000000000000
+          -0.333950824025           8.271104177242           0.000000000000
+           0.000000000000           0.000000000000         283.569118471728
+ Line search: 
+     step= 1.00 grad=-7.5D-08 hess= 2.6D-08 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   7
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06596392     1.52432888     0.00000000
+    2 H                    1.0000     0.81343945     1.89862896     0.00000000
+    3 H                    1.0000     0.05963443     0.56832604     0.00000000
+    4 O                    8.0000     0.05950277    -1.39573871     0.00000000
+    5 H                    1.0000    -0.41295423    -1.72746465    -0.76377249
+    6 H                    1.0000    -0.41295423    -1.72746465     0.76377249
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5732778557
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0085486178     0.0770008254     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113425599
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124654   2.880564   0.000000    0.000025  -0.000008   0.000000
+   2 H       1.537178   3.587888   0.000000   -0.000007   0.000008   0.000000
+   3 H       0.112693   1.073980   0.000000   -0.000022  -0.000003   0.000000
+   4 O       0.112444  -2.637564   0.000000   -0.000028  -0.000039   0.000000
+   5 H      -0.780370  -3.264435  -1.443321    0.000017   0.000021  -0.000012
+   6 H      -0.780370  -3.264435   1.443321    0.000017   0.000021   0.000012
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    7    -152.86011343 -4.9D-08  0.00002  0.00001  0.00118  0.00301     36.1
+                                              ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575   -0.00000
+    2 Stretch                  1     3                       0.96422   -0.00000
+    3 Stretch                  3     4                       1.96406   -0.00000
+    4 Stretch                  4     5                       0.95740   -0.00001
+    5 Stretch                  4     6                       0.95740   -0.00001
+    6 Bend                     1     3     4               172.51158    0.00000
+    7 Bend                     2     1     3               105.57146    0.00001
+    8 Bend                     3     4     5               110.27467   -0.00001
+    9 Bend                     3     4     6               110.27467   -0.00001
+   10 Bend                     5     4     6               105.83359    0.00002
+   11 Torsion                  1     3     4     5          58.26096    0.00000
+   12 Torsion                  1     3     4     6         -58.26096   -0.00000
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     36.3
+   Time prior to 1st pass:     36.3
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601132940 -1.89D+02  8.13D-06  1.26D-06    36.7
+ d= 0,ls=0.0,diis     2   -152.8601134322 -1.38D-07  2.87D-06  6.85D-08    37.0
+ d= 0,ls=0.0,diis     3   -152.8601134324 -2.01D-10  9.65D-07  8.26D-08    37.4
+
+
+         Total DFT energy =     -152.860113432387
+      One electron energy =     -282.559850022707
+           Coulomb energy =      111.727171584553
+    Exchange-Corr. energy =      -18.599619310512
+ Nuclear repulsion energy =       36.572184316279
+
+ Numeric. integr. density =       19.999999999575
+
+     Total iterative time =      1.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00298392 y =   0.05605152 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.726748584900          -0.344104514117           0.000000000000
+          -0.344104514117           8.270191353081           0.000000000000
+           0.000000000000           0.000000000000         283.600408974596
+ Line search: 
+     step= 1.00 grad=-2.1D-08 hess= 1.4D-08 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   8
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06593424     1.52464576     0.00000000
+    2 H                    1.0000     0.81369184     1.89844103     0.00000000
+    3 H                    1.0000     0.05924531     0.56858740     0.00000000
+    4 O                    8.0000     0.05940189    -1.39556542     0.00000000
+    5 H                    1.0000    -0.41285026    -1.72774645    -0.76371013
+    6 H                    1.0000    -0.41285026    -1.72774645     0.76371013
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5721843163
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0094905817     0.0834847848     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113432387
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124598   2.881163   0.000000    0.000009  -0.000001   0.000000
+   2 H       1.537655   3.587533   0.000000    0.000001   0.000000   0.000000
+   3 H       0.111957   1.074474   0.000000   -0.000015  -0.000000   0.000000
+   4 O       0.112253  -2.637236   0.000000   -0.000000  -0.000016   0.000000
+   5 H      -0.780174  -3.264967  -1.443203    0.000003   0.000008  -0.000001
+   6 H      -0.780174  -3.264967   1.443203    0.000003   0.000008   0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    8    -152.86011343 -6.8D-09  0.00001  0.00000  0.00036  0.00074     38.9
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575    0.00000
+    2 Stretch                  1     3                       0.96422   -0.00000
+    3 Stretch                  3     4                       1.96415   -0.00000
+    4 Stretch                  4     5                       0.95740   -0.00000
+    5 Stretch                  4     6                       0.95740   -0.00000
+    6 Bend                     1     3     4               172.54510    0.00001
+    7 Bend                     2     1     3               105.56349    0.00000
+    8 Bend                     3     4     5               110.29913   -0.00001
+    9 Bend                     3     4     6               110.29913   -0.00001
+   10 Bend                     5     4     6               105.82010    0.00000
+   11 Torsion                  1     3     4     5          58.26734   -0.00000
+   12 Torsion                  1     3     4     6         -58.26734    0.00000
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     39.1
+   Time prior to 1st pass:     39.1
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601133858 -1.89D+02  6.09D-06  4.94D-07    39.5
+ d= 0,ls=0.0,diis     2   -152.8601134405 -5.47D-08  1.38D-06  1.81D-08    39.8
+ d= 0,ls=0.0,diis     3   -152.8601134408 -2.63D-10  4.61D-07  2.14D-08    40.2
+
+
+         Total DFT energy =     -152.860113440765
+      One electron energy =     -282.559166344600
+           Coulomb energy =      111.726806529674
+    Exchange-Corr. energy =      -18.599606270297
+ Nuclear repulsion energy =       36.571852644458
+
+ Numeric. integr. density =       19.999999999614
+
+     Total iterative time =      1.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00296552 y =   0.05588238 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.732349397091          -0.339734855608           0.000000000000
+          -0.339734855608           8.270208447274           0.000000000000
+           0.000000000000           0.000000000000         283.606751830224
+ Line search: 
+     step= 1.00 grad=-8.2D-09 hess=-1.9D-10 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   9
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06595889     1.52455024     0.00000000
+    2 H                    1.0000     0.81352582     1.89868320     0.00000000
+    3 H                    1.0000     0.05961586     0.56853930     0.00000000
+    4 O                    8.0000     0.05944994    -1.39568502     0.00000000
+    5 H                    1.0000    -0.41296423    -1.72773592    -0.76367716
+    6 H                    1.0000    -0.41296423    -1.72773592     0.76367716
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5718526445
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0091809869     0.0806391691     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113440765
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124644   2.880982   0.000000   -0.000000   0.000006   0.000000
+   2 H       1.537341   3.587991   0.000000    0.000002  -0.000001   0.000000
+   3 H       0.112658   1.074383   0.000000   -0.000005  -0.000004   0.000000
+   4 O       0.112344  -2.637462   0.000000    0.000018  -0.000006   0.000000
+   5 H      -0.780389  -3.264947  -1.443141   -0.000007   0.000003   0.000002
+   6 H      -0.780389  -3.264947   1.443141   -0.000007   0.000003  -0.000002
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    9    -152.86011344 -8.4D-09  0.00000  0.00000  0.00024  0.00070     41.7
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95576    0.00000
+    2 Stretch                  1     3                       0.96422    0.00000
+    3 Stretch                  3     4                       1.96422    0.00000
+    4 Stretch                  4     5                       0.95741    0.00000
+    5 Stretch                  4     6                       0.95741    0.00000
+    6 Bend                     1     3     4               172.51204    0.00000
+    7 Bend                     2     1     3               105.56179   -0.00000
+    8 Bend                     3     4     5               110.29559   -0.00000
+    9 Bend                     3     4     6               110.29559   -0.00000
+   10 Bend                     5     4     6               105.81222   -0.00000
+   11 Torsion                  1     3     4     5          58.26040   -0.00000
+   12 Torsion                  1     3     4     6         -58.26040    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     41.9
+   Time prior to 1st pass:     41.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601133612 -1.89D+02  6.21D-06  7.55D-07    42.3
+ d= 0,ls=0.0,diis     2   -152.8601134422 -8.10D-08  2.20D-06  3.98D-08    42.6
+ d= 0,ls=0.0,diis     3   -152.8601134422 -8.96D-11  7.44D-07  4.82D-08    42.9
+
+
+         Total DFT energy =     -152.860113442250
+      One electron energy =     -282.558775850623
+           Coulomb energy =      111.726646021625
+    Exchange-Corr. energy =      -18.599608767252
+ Nuclear repulsion energy =       36.571625154001
+
+ Numeric. integr. density =       19.999999999609
+
+     Total iterative time =      1.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00303864 y =   0.05614859 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.740626273419          -0.352989224437           0.000000000000
+          -0.352989224437           8.269387964637           0.000000000000
+           0.000000000000           0.000000000000         283.613924101252
+ Line search: 
+     step= 1.00 grad=-5.9D-09 hess= 4.4D-09 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step  10
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06591946     1.52473207     0.00000000
+    2 H                    1.0000     0.81370696     1.89853032     0.00000000
+    3 H                    1.0000     0.05929993     0.56867910     0.00000000
+    4 O                    8.0000     0.05931751    -1.39552826     0.00000000
+    5 H                    1.0000    -0.41285034    -1.72789867    -0.76369008
+    6 H                    1.0000    -0.41285034    -1.72789867     0.76369008
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5716251540
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0104111636     0.0851179689     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113442250
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentu
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+m value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124570   2.881326   0.000000    0.000003   0.000001   0.000000
+   2 H       1.537683   3.587702   0.000000    0.000002  -0.000002   0.000000
+   3 H       0.112061   1.074648   0.000000   -0.000009   0.000001   0.000000
+   4 O       0.112094  -2.637166   0.000000    0.000014  -0.000004   0.000000
+   5 H      -0.780174  -3.265255  -1.443165   -0.000005   0.000002  -0.000002
+   6 H      -0.780174  -3.265255   1.443165   -0.000005   0.000002   0.000002
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@   10    -152.86011344 -1.5D-09  0.00001  0.00000  0.00026  0.00060     44.4
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95576    0.00000
+    2 Stretch                  1     3                       0.96422   -0.00000
+    3 Stretch                  3     4                       1.96421    0.00000
+    4 Stretch                  4     5                       0.95741    0.00000
+    5 Stretch                  4     6                       0.95741    0.00000
+    6 Bend                     1     3     4               172.53865    0.00001
+    7 Bend                     2     1     3               105.56126   -0.00000
+    8 Bend                     3     4     5               110.31316   -0.00000
+    9 Bend                     3     4     6               110.31316   -0.00000
+   10 Bend                     5     4     6               105.81483   -0.00000
+   11 Torsion                  1     3     4     5          58.27252   -0.00000
+   12 Torsion                  1     3     4     6         -58.27252    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     44.6
+   Time prior to 1st pass:     44.6
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601134223 -1.89D+02  4.07D-06  2.20D-07    45.0
+ d= 0,ls=0.0,diis     2   -152.8601134466 -2.43D-08  1.06D-06  1.10D-08    45.4
+ d= 0,ls=0.0,diis     3   -152.8601134466  7.90D-12  3.68D-07  1.40D-08    45.7
+
+
+         Total DFT energy =     -152.860113446560
+      One electron energy =     -282.559047999996
+           Coulomb energy =      111.726748809451
+    Exchange-Corr. energy =      -18.599605378123
+ Nuclear repulsion energy =       36.571791122107
+
+ Numeric. integr. density =       19.999999999613
+
+     Total iterative time =      1.1s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00303349 y =   0.05602165 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.735401032929          -0.351031619093           0.000000000000
+          -0.351031619093           8.269333463864           0.000000000000
+           0.000000000000           0.000000000000         283.608834453777
+ Line search: 
+     step= 1.00 grad=-3.1D-09 hess=-1.3D-09 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step  11
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06593335     1.52463592     0.00000000
+    2 H                    1.0000     0.81359070     1.89867529     0.00000000
+    3 H                    1.0000     0.05953623     0.56861350     0.00000000
+    4 O                    8.0000     0.05933795    -1.39559357     0.00000000
+    5 H                    1.0000    -0.41291363    -1.72785763    -0.76368144
+    6 H                    1.0000    -0.41291363    -1.72785763     0.76368144
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5717911221
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0103245221     0.0829822139     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113446560
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124596   2.881144   0.000000    0.000000   0.000003   0.000000
+   2 H       1.537463   3.587976   0.000000    0.000002  -0.000001   0.000000
+   3 H       0.112507   1.074524   0.000000   -0.000005  -0.000002   0.000000
+   4 O       0.112132  -2.637289   0.000000    0.000013  -0.000006   0.000000
+   5 H      -0.780294  -3.265177  -1.443149   -0.000005   0.000003   0.000003
+   6 H      -0.780294  -3.265177   1.443149   -0.000005   0.000003  -0.000003
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@   11    -152.86011345 -4.3D-09  0.00000  0.00000  0.00015  0.00045     47.3
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95576    0.00000
+    2 Stretch                  1     3                       0.96422    0.00000
+    3 Stretch                  3     4                       1.96421    0.00000
+    4 Stretch                  4     5                       0.95741   -0.00000
+    5 Stretch                  4     6                       0.95741   -0.00000
+    6 Bend                     1     3     4               172.51738    0.00000
+    7 Bend                     2     1     3               105.56199   -0.00000
+    8 Bend                     3     4     5               110.30975   -0.00000
+    9 Bend                     3     4     6               110.30975   -0.00000
+   10 Bend                     5     4     6               105.81352   -0.00000
+   11 Torsion                  1     3     4     5          58.26966   -0.00000
+   12 Torsion                  1     3     4     6         -58.26966    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     47.5
+   Time prior to 1st pass:     47.5
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601134096 -1.89D+02  4.25D-06  3.67D-07    47.8
+ d= 0,ls=0.0,diis     2   -152.8601134488 -3.92D-08  1.57D-06  1.95D-08    48.2
+ d= 0,ls=0.0,diis     3   -152.8601134488 -4.77D-11  5.29D-07  2.35D-08    48.5
+
+
+         Total DFT energy =     -152.860113448828
+      One electron energy =     -282.558741608733
+           Coulomb energy =      111.726644361590
+    Exchange-Corr. energy =      -18.599608563663
+ Nuclear repulsion energy =       36.571592361977
+
+ Numeric. integr. density =       20.000000001151
+
+     Total iterative time =      1.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00308760 y =   0.05620945 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.741440045939          -0.360782096913           0.000000000000
+          -0.360782096913           8.268733903051           0.000000000000
+           0.000000000000           0.000000000000         283.614053543376
+ Line search: 
+     step= 1.00 grad=-3.4D-09 hess= 1.1D-09 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step  12
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06590518     1.52476389     0.00000000
+    2 H                    1.0000     0.81371407     1.89857880     0.00000000
+    3 H                    1.0000     0.05932634     0.56871165     0.00000000
+    4 O                    8.0000     0.05924097    -1.39548269     0.00000000
+    5 H                    1.0000    -0.41283596    -1.72797789    -0.76369146
+    6 H                    1.0000    -0.41283596    -1.72797789     0.76369146
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5715923620
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0112348820     0.0861418410     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113448828
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124543   2.881386   0.000000    0.000002   0.000002   0.000000
+   2 H       1.537697   3.587794   0.000000    0.000002  -0.000002   0.000000
+   3 H       0.112111   1.074709   0.000000   -0.000007  -0.000000   0.000000
+   4 O       0.111949  -2.637080   0.000000    0.000013  -0.000003   0.000000
+   5 H      -0.780147  -3.265405  -1.443168   -0.000005   0.000001  -0.000002
+   6 H      -0.780147  -3.265405   1.443168   -0.000005   0.000001   0.000002
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@   12    -152.86011345 -2.3D-09  0.00000  0.00000  0.00018  0.00040     50.1
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575    0.00000
+    2 Stretch                  1     3                       0.96422    0.00000
+    3 Stretch                  3     4                       1.96419    0.00000
+    4 Stretch                  4     5                       0.95741    0.00000
+    5 Stretch                  4     6                       0.95741    0.00000
+    6 Bend                     1     3     4               172.53493    0.00000
+    7 Bend                     2     1     3               105.56163   -0.00000
+    8 Bend                     3     4     5               110.32272   -0.00000
+    9 Bend                     3     4     6               110.32272   -0.00000
+   10 Bend                     5     4     6               105.81517   -0.00000
+   11 Torsion                  1     3     4     5          58.27844   -0.00000
+   12 Torsion                  1     3     4     6         -58.27844    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     50.3
+   Time prior to 1st pass:     50.3
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601134405 -1.89D+02  2.75D-06  9.38D-08    50.6
+ d= 0,ls=0.0,diis     2   -152.8601134510 -1.04D-08  6.79D-07  4.60D-09    51.0
+ d= 0,ls=0.0,diis     3   -152.8601134510  2.13D-12  2.37D-07  5.86D-09    51.3
+
+
+         Total DFT energy =     -152.860113450960
+      One electron energy =     -282.558941734301
+           Coulomb energy =      111.726711250827
+    Exchange-Corr. energy =      -18.599605514498
+ Nuclear repulsion energy =       36.571722547012
+
+ Numeric. integr. density =       19.999999999624
+
+     Total iterative time =      1.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00308903 y =   0.05612949 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.737865127064          -0.360227105991           0.000000000000
+          -0.360227105991           8.268621182431           0.000000000000
+           0.000000000000           0.000000000000         283.610507586378
+ Line search: 
+     step= 1.00 grad=-1.9D-09 hess=-2.3D-10 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step  13
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06591313     1.52470173     0.00000000
+    2 H                    1.0000     0.81363668     1.89867966     0.00000000
+    3 H                    1.0000     0.05948692     0.56867108     0.00000000
+    4 O                    8.0000     0.05924709    -1.39552223     0.00000000
+    5 H                    1.0000    -0.41287664    -1.72795718    -0.76368502
+    6 H                    1.0000    -0.41287664    -1.72795718     0.76368502
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5717225470
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0112590214     0.0847965539     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113450960
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124558   2.881268   0.000000    0.000001   0.000002   0.000000
+   2 H       1.537550   3.587984   0.000000    0.000002  -0.000001   0.000000
+   3 H       0.112414   1.074633   0.000000   -0.000005  -0.000001   0.000000
+   4 O       0.111961  -2.637155   0.000000    0.000011  -0.000005   0.000000
+   5 H      -0.780224  -3.265366  -1.443155   -0.000004   0.000003   0.000002
+   6 H      -0.780224  -3.265366   1.443155   -0.000004   0.000003  -0.000002
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@   13    -152.86011345 -2.1D-09  0.00000  0.00000  0.00010  0.00030     52.8
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575    0.00000
+    2 Stretch                  1     3                       0.96422    0.00000
+    3 Stretch                  3     4                       1.96419    0.00000
+    4 Stretch                  4     5                       0.95741   -0.00000
+    5 Stretch                  4     6                       0.95741   -0.00000
+    6 Bend                     1     3     4               172.52033    0.00000
+    7 Bend                     2     1     3               105.56215   -0.00000
+    8 Bend                     3     4     5               110.32131   -0.00000
+    9 Bend                     3     4     6               110.32131   -0.00000
+   10 Bend                     5     4     6               105.81436   -0.00000
+   11 Torsion                  1     3     4     5          58.27711   -0.00000
+   12 Torsion                  1     3     4     6         -58.27711    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     53.0
+   Time prior to 1st pass:     53.0
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601134327 -1.89D+02  2.95D-06  1.83D-07    53.4
+ d= 0,ls=0.0,diis     2   -152.8601134522 -1.95D-08  1.13D-06  9.89D-09    53.7
+ d= 0,ls=0.0,diis     3   -152.8601134522 -2.45D-11  3.80D-07  1.19D-08    54.1
+
+
+         Total DFT energy =     -152.860113452216
+      One electron energy =     -282.558721223450
+           Coulomb energy =      111.726640793714
+    Exchange-Corr. energy =      -18.599607904838
+ Nuclear repulsion energy =       36.571574882357
+
+ Numeric. integr. density =       19.999999999613
+
+     Total iterative time =      1.1s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00312998 y =   0.05626284 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.742108536242          -0.367533481240           0.000000000000
+          -0.367533481240           8.268165492927           0.000000000000
+           0.000000000000           0.000000000000         283.614128880765
+ Line search: 
+     step= 1.00 grad=-2.1D-09 hess= 8.3D-10 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step  14
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06589267     1.52479192     0.00000000
+    2 H                    1.0000     0.81372156     1.89861814     0.00000000
+    3 H                    1.0000     0.05934580     0.56874058     0.00000000
+    4 O                    8.0000     0.05917455    -1.39544280     0.00000000
+    5 H                    1.0000    -0.41282248    -1.72804598    -0.76369258
+    6 H                    1.0000    -0.41282248    -1.72804598     0.76369258
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5715748824
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0119479175     0.0870401554     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113452216
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124519   2.881439   0.000000    0.000002   0.000002   0.000000
+   2 H       1.537711   3.587868   0.000000    0.000002  -0.000002   0.000000
+   3 H       0.112147   1.074764   0.000000   -0.000006  -0.000000   0.000000
+   4 O       0.111824  -2.637005   0.000000    0.000011  -0.000002   0.000000
+   5 H      -0.780121  -3.265533  -1.443170   -0.000004   0.000001  -0.000001
+   6 H      -0.780121  -3.265533   1.443170   -0.000004   0.000001   0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@   14    -152.86011345 -1.3D-09  0.00000  0.00000  0.00012  0.00027     55.7
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575    0.00000
+    2 Stretch                  1     3                       0.96422    0.00000
+    3 Stretch                  3     4                       1.96418    0.00000
+    4 Stretch                  4     5                       0.95741    0.00000
+    5 Stretch                  4     6                       0.95741    0.00000
+    6 Bend                     1     3     4               172.53201    0.00000
+    7 Bend                     2     1     3               105.56195   -0.00000
+    8 Bend                     3     4     5               110.33095   -0.00000
+    9 Bend                     3     4     6               110.33095   -0.00000
+   10 Bend                     5     4     6               105.81555   -0.00000
+   11 Torsion                  1     3     4     5          58.28361   -0.00000
+   12 Torsion                  1     3     4     6         -58.28361    0.00000
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     55.9
+   Time prior to 1st pass:     55.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601134495 -1.89D+02  1.87D-06  3.95D-08    56.2
+ d= 0,ls=0.0,diis     2   -152.8601134539 -4.45D-09  4.25D-07  1.86D-09    56.6
+ d= 0,ls=0.0,diis     3   -152.8601134539 -9.09D-13  1.50D-07  2.38D-09    56.9
+
+
+         Total DFT energy =     -152.860113453937
+      One electron energy =     -282.558859633819
+           Coulomb energy =      111.726685736135
+    Exchange-Corr. energy =      -18.599605741552
+ Nuclear repulsion energy =       36.571666185299
+
+ Numeric. integr. density =       19.999999999619
+
+     Total iterative time =      1.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00313507 y =   0.05621442 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.739746494110          -0.367815691751           0.000000000000
+          -0.367815691751           8.268031203566           0.000000000000
+           0.000000000000           0.000000000000         283.611730743853
+ Line search: 
+     step= 1.00 grad=-1.2D-09 hess=-4.8D-10 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step  15
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06589678     1.52475292     0.00000000
+    2 H                    1.0000     0.81367053     1.89868906     0.00000000
+    3 H                    1.0000     0.05945489     0.56871633     0.00000000
+    4 O                    8.0000     0.05917219    -1.39546539     0.00000000
+    5 H                    1.0000    -0.41284828    -1.72803852    -0.76368812
+    6 H                    1.0000    -0.41284828    -1.72803852     0.76368812
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5716661853
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0120335253     0.0862254832     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113453937
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124527   2.881365   0.000000    0.000001   0.000002   0.000000
+   2 H       1.537614   3.588002   0.000000    0.000002  -0.000001   0.000000
+   3 H       0.112353   1.074718   0.000000   -0.000004  -0.000001   0.000000
+   4 O       0.111819  -2.637047   0.000000    0.000009  -0.000004   0.000000
+   5 H      -0.780170  -3.265519  -1.443161   -0.000004   0.000002   0.000002
+   6 H      -0.780170  -3.265519   1.443161   -0.000004   0.000002  -0.000002
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@   15    -152.86011345 -1.7D-09  0.00000  0.00000  0.00007  0.00021     58.4
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575    0.00000
+    2 Stretch                  1     3                       0.96422    0.00000
+    3 Stretch                  3     4                       1.96418    0.00000
+    4 Stretch                  4     5                       0.95741   -0.00000
+    5 Stretch                  4     6                       0.95741   -0.00000
+    6 Bend                     1     3     4               172.52197    0.00000
+    7 Bend                     2     1     3               105.56233   -0.00000
+    8 Bend                     3     4     5               110.33079   -0.00000
+    9 Bend                     3     4     6               110.33079   -0.00000
+   10 Bend                     5     4     6               105.81505   -0.00000
+   11 Torsion                  1     3     4     5          58.28321   -0.00000
+   12 Torsion                  1     3     4     6         -58.28321    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     58.6
+   Time prior to 1st pass:     58.6
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601134448 -1.89D+02  2.08D-06  9.46D-08    59.0
+ d= 0,ls=0.0,diis     2   -152.8601134549 -1.01D-08  8.21D-07  5.15D-09    59.3
+ d= 0,ls=0.0,diis     3   -152.8601134549 -1.38D-11  2.76D-07  6.14D-09    59.6
+
+
+         Total DFT energy =     -152.860113454876
+      One electron energy =     -282.558703801545
+           Coulomb energy =      111.726637313036
+    Exchange-Corr. energy =      -18.599607388830
+ Nuclear repulsion energy =       36.571560422462
+
+ Numeric. integr. density =       19.999999999623
+
+     Total iterative time =      1.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00316660 y =   0.05631045 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.742731783788          -0.373381112714           0.000000000000
+          -0.373381112714           8.267675119038           0.000000000000
+           0.000000000000           0.000000000000         283.614239129048
+ Line search: 
+     step= 1.00 grad=-1.3D-09 hess= 3.9D-10 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step  16
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06588170     1.52481724     0.00000000
+    2 H                    1.0000     0.81372956     1.89864994     0.00000000
+    3 H                    1.0000     0.05935930     0.56876639     0.00000000
+    4 O                    8.0000     0.05911700    -1.39540758     0.00000000
+    5 H                    1.0000    -0.41280995    -1.72810506    -0.76369361
+    6 H                    1.0000    -0.41280995    -1.72810506     0.76369361
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5715604225
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0125640919     0.0878411140     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113454876
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124498   2.881487   0.000000    0.000001   0.000002   0.000000
+   2 H       1.537726   3.587928   0.000000    0.000002  -0.000001   0.000000
+   3 H       0.112173   1.074813   0.000000   -0.000005  -0.000000   0.000000
+   4 O       0.111715  -2.636938   0.000000    0.000009  -0.000002   0.000000
+   5 H      -0.780098  -3.265645  -1.443172   -0.000004   0.000001  -0.000001
+   6 H      -0.780098  -3.265645   1.443172   -0.000004   0.000001   0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@   16    -152.86011345 -9.4D-10  0.00000  0.00000  0.00009  0.00018     61.2
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575    0.00000
+    2 Stretch                  1     3                       0.96422    0.00000
+    3 Stretch                  3     4                       1.96417    0.00000
+    4 Stretch                  4     5                       0.95741    0.00000
+    5 Stretch                  4     6                       0.95741    0.00000
+    6 Bend                     1     3     4               172.52978    0.00000
+    7 Bend                     2     1     3               105.56223   -0.00000
+    8 Bend                     3     4     5               110.33807   -0.00000
+    9 Bend                     3     4     6               110.33807   -0.00000
+   10 Bend                     5     4     6               105.81591   -0.00000
+   11 Torsion                  1     3     4     5          58.28810   -0.00000
+   12 Torsion                  1     3     4     6         -58.28810    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     61.4
+   Time prior to 1st pass:     61.4
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601134542 -1.89D+02  1.28D-06  1.67D-08    61.8
+ d= 0,ls=0.0,diis     2   -152.8601134560 -1.87D-09  2.62D-07  7.31D-10    62.1
+ d= 0,ls=0.0,diis     3   -152.8601134560 -1.19D-12  9.32D-08  9.40D-10    62.4
+
+
+         Total DFT energy =     -152.860113456022
+      One electron energy =     -282.558796487248
+           Coulomb energy =      111.726667298578
+    Exchange-Corr. energy =      -18.599605909396
+ Nuclear repulsion energy =       36.571621642043
+
+ Numeric. integr. density =       19.999999999633
+
+     Total iterative time =      1.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00317354 y =   0.05628265 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.741207803815          -0.374133601124           0.000000000000
+          -0.374133601124           8.267537052654           0.000000000000
+           0.000000000000           0.000000000000         283.612642040243
+ Line search: 
+     step= 1.00 grad=-8.4D-10 hess=-3.1D-10 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step  17
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06588338     1.52479359     0.00000000
+    2 H                    1.0000     0.81369625     1.89870028     0.00000000
+    3 H                    1.0000     0.05943342     0.56875270     0.00000000
+    4 O                    8.0000     0.05910986    -1.39541928     0.00000000
+    5 H                    1.0000    -0.41282594    -1.72810571    -0.76369066
+    6 H                    1.0000    -0.41282594    -1.72810571     0.76369066
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5716216420
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0126807426     0.0873734289     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113456022
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124502   2.881442   0.000000    0.000001   0.000002   0.000000
+   2 H       1.537663   3.588023   0.000000    0.000001  -0.000001   0.000000
+   3 H       0.112313   1.074787   0.000000   -0.000004  -0.000001   0.000000
+   4 O       0.111701  -2.636960   0.000000    0.000008  -0.000004   0.000000
+   5 H      -0.780128  -3.265646  -1.443166   -0.000003   0.000002   0.000001
+   6 H      -0.780128  -3.265646   1.443166   -0.000003   0.000002  -0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@   17    -152.86011346 -1.1D-09  0.00000  0.00000  0.00005  0.00014     64.0
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575    0.00000
+    2 Stretch                  1     3                       0.96422    0.00000
+    3 Stretch                  3     4                       1.96417    0.00000
+    4 Stretch                  4     5                       0.95741   -0.00000
+    5 Stretch                  4     6                       0.95741   -0.00000
+    6 Bend                     1     3     4               172.52287    0.00000
+    7 Bend                     2     1     3               105.56251   -0.00000
+    8 Bend                     3     4     5               110.33866   -0.00000
+    9 Bend                     3     4     6               110.33866   -0.00000
+   10 Bend                     5     4     6               105.81561   -0.00000
+   11 Torsion                  1     3     4     5          58.28827   -0.00000
+   12 Torsion                  1     3     4     6         -58.28827    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     64.1
+   Time prior to 1st pass:     64.1
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601134514 -1.89D+02  1.50D-06  5.05D-08    64.5
+ d= 0,ls=0.0,diis     2   -152.8601134567 -5.33D-09  6.07D-07  2.77D-09    64.8
+ d= 0,ls=0.0,diis     3   -152.8601134567 -9.04D-12  2.05D-07  3.29D-09    65.2
+
+
+         Total DFT energy =     -152.860113456704
+      One electron energy =     -282.558686192195
+           Coulomb energy =      111.726633382788
+    Exchange-Corr. energy =      -18.599606996703
+ Nuclear repulsion energy =       36.571546349406
+
+ Numeric. integr. density =       19.999999999632
+
+     Total iterative time =      1.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00319820 y =   0.05635287 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.743327469040          -0.378440057088           0.000000000000
+          -0.378440057088           8.267253627559           0.000000000000
+           0.000000000000           0.000000000000         283.614391300216
+ Line search: 
+     step= 1.00 grad=-8.8D-10 hess= 1.9D-10 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step  18
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06587208     1.52484013     0.00000000
+    2 H                    1.0000     0.81373779     1.89867562     0.00000000
+    3 H                    1.0000     0.05936818     0.56878936     0.00000000
+    4 O                    8.0000     0.05906719    -1.39537651     0.00000000
+    5 H                    1.0000    -0.41279840    -1.72815636    -0.76369462
+    6 H                    1.0000    -0.41279840    -1.72815636     0.76369462
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5715463494
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0130957525     0.0885548312     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113456704
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124480   2.881530   0.000000    0.000001   0.000001   0.000000
+   2 H       1.537741   3.587977   0.000000    0.000002  -0.000001   0.000000
+   3 H       0.112190   1.074856   0.000000   -0.000004  -0.000000   0.000000
+   4 O       0.111621  -2.636879   0.000000    0.000008  -0.000002   0.000000
+   5 H      -0.780076  -3.265742  -1.443174   -0.000003   0.000001  -0.000000
+   6 H      -0.780076  -3.265742   1.443174   -0.000003   0.000001   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@   18    -152.86011346 -6.8D-10  0.00000  0.00000  0.00006  0.00012     66.7
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575    0.00000
+    2 Stretch                  1     3                       0.96422    0.00000
+    3 Stretch                  3     4                       1.96417    0.00000
+    4 Stretch                  4     5                       0.95741    0.00000
+    5 Stretch                  4     6                       0.95741    0.00000
+    6 Bend                     1     3     4               172.52811    0.00000
+    7 Bend                     2     1     3               105.56246   -0.00000
+    8 Bend                     3     4     5               110.34425   -0.00000
+    9 Bend                     3     4     6               110.34425   -0.00000
+   10 Bend                     5     4     6               105.81624   -0.00000
+   11 Torsion                  1     3     4     5          58.29201   -0.00000
+   12 Torsion                  1     3     4     6         -58.29201    0.00000
+   13 Torsion                  2     1     3     4         180.00000   -0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     66.9
+   Time prior to 1st pass:     66.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601134567 -1.89D+02  8.87D-07  7.32D-09    67.2
+ d= 0,ls=0.0,diis     2   -152.8601134575 -8.18D-10  1.63D-07  2.88D-10    67.6
+
+
+         Total DFT energy =     -152.860113457508
+      One electron energy =     -282.558709482008
+           Coulomb energy =      111.726609886087
+    Exchange-Corr. energy =      -18.599600394662
+ Nuclear repulsion energy =       36.571586533075
+
+ Numeric. integr. density =       19.999999999645
+
+     Total iterative time =      0.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00320585 y =   0.05633824 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.742361659469          -0.379424328647           0.000000000000
+          -0.379424328647           8.267120797315           0.000000000000
+           0.000000000000           0.000000000000         283.613334560848
+ Line search: 
+     step= 1.00 grad=-5.8D-10 hess=-2.2D-10 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step  19
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06587229     1.52482644     0.00000000
+    2 H                    1.0000     0.81371624     1.89871178     0.00000000
+    3 H                    1.0000     0.05941868     0.56878236     0.00000000
+    4 O                    8.0000     0.05905767    -1.39538143     0.00000000
+    5 H                    1.0000    -0.41280802    -1.72816164    -0.76369271
+    6 H                    1.0000    -0.41280802    -1.72816164     0.76369271
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5715865331
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0132243762     0.0883086265     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113457508
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124481   2.881504   0.000000    0.000001   0.000001   0.000000
+   2 H       1.537701   3.588045   0.000000    0.000001  -0.000001   0.000000
+   3 H       0.112285   1.074843   0.000000   -0.000003   0.000001   0.000000
+   4 O       0.111603  -2.636889   0.000000    0.000007  -0.000002   0.000000
+   5 H      -0.780094  -3.265752  -1.443170   -0.000003   0.000001   0.000001
+   6 H      -0.780094  -3.265752   1.443170   -0.000003   0.000001  -0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@   19    -152.86011346 -8.0D-10  0.00000  0.00000  0.00003  0.00010     69.2
+                                     ok       ok       ok           
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575   -0.00000
+    2 Stretch                  1     3                       0.96422   -0.00000
+    3 Stretch                  3     4                       1.96416    0.00000
+    4 Stretch                  4     5                       0.95741    0.00000
+    5 Stretch                  4     6                       0.95741    0.00000
+    6 Bend                     1     3     4               172.52332    0.00000
+    7 Bend                     2     1     3               105.56267   -0.00000
+    8 Bend                     3     4     5               110.34522   -0.00000
+    9 Bend                     3     4     6               110.34522   -0.00000
+   10 Bend                     5     4     6               105.81607   -0.00000
+   11 Torsion                  1     3     4     5          58.29249   -0.00000
+   12 Torsion                  1     3     4     6         -58.29249    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     70.0
+   Time prior to 1st pass:     70.0
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601134569 -1.89D+02  6.78D-07  1.16D-08    70.4
+ d= 0,ls=0.0,diis     2   -152.8601134581 -1.20D-09  2.58D-07  6.04D-10    70.7
+ d= 0,ls=0.0,diis     3   -152.8601134581 -7.47D-12  1.00D-07  6.59D-10    71.0
+
+
+         Total DFT energy =     -152.860113458075
+      One electron energy =     -282.558796352956
+           Coulomb energy =      111.726715352383
+    Exchange-Corr. energy =      -18.599611702451
+ Nuclear repulsion energy =       36.571579244948
+
+ Numeric. integr. density =       19.999999999642
+
+     Total iterative time =      1.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00322176 y =   0.05637086 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.742313978303          -0.382017955639           0.000000000000
+          -0.382017955639           8.266931981807           0.000000000000
+           0.000000000000           0.000000000000         283.613050896518
+ Line search: 
+     step= 1.00 grad=-5.1D-10 hess=-6.3D-11 energy=   -152.860113 mode=accept  
+ new step= 1.00                   predicted energy=   -152.860113
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step  20
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06586661     1.52484443     0.00000000
+    2 H                    1.0000     0.81373157     1.89870916     0.00000000
+    3 H                    1.0000     0.05939915     0.56879601     0.00000000
+    4 O                    8.0000     0.05903176    -1.39535793     0.00000000
+    5 H                    1.0000    -0.41279579    -1.72818790    -0.76369486
+    6 H                    1.0000    -0.41279579    -1.72818790     0.76369486
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5715792449
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0134921613     0.0888574603     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+
+  The DFT is already converged 
+
+         Total DFT energy =   -152.860113458075
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124470   2.881538   0.000000    0.000000   0.000002   0.000000
+   2 H       1.537730   3.588040   0.000000    0.000002  -0.000000   0.000000
+   3 H       0.112248   1.074869   0.000000   -0.000003  -0.000002   0.000000
+   4 O       0.111554  -2.636844   0.000000    0.000006  -0.000002   0.000000
+   5 H      -0.780071  -3.265802  -1.443174   -0.000003   0.000001   0.000000
+   6 H      -0.780071  -3.265802   1.443174   -0.000003   0.000001  -0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@   20    -152.86011346 -5.7D-10  0.00000  0.00000  0.00003  0.00005     72.6
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95576    0.00000
+    2 Stretch                  1     3                       0.96422    0.00000
+    3 Stretch                  3     4                       1.96415    0.00000
+    4 Stretch                  4     5                       0.95741    0.00000
+    5 Stretch                  4     6                       0.95741    0.00000
+    6 Bend                     1     3     4               172.52465    0.00000
+    7 Bend                     2     1     3               105.56282   -0.00000
+    8 Bend                     3     4     5               110.34849   -0.00000
+    9 Bend                     3     4     6               110.34849   -0.00000
+   10 Bend                     5     4     6               105.81646   -0.00000
+   11 Torsion                  1     3     4     5          58.29469   -0.00000
+   12 Torsion                  1     3     4     6         -58.29469    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+
+      ----------------------
+      Optimization converged
+      ----------------------
+
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@   20    -152.86011346 -5.7D-10  0.00000  0.00000  0.00003  0.00005     72.6
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95576    0.00000
+    2 Stretch                  1     3                       0.96422    0.00000
+    3 Stretch                  3     4                       1.96415    0.00000
+    4 Stretch                  4     5                       0.95741    0.00000
+    5 Stretch                  4     6                       0.95741    0.00000
+    6 Bend                     1     3     4               172.52465    0.00000
+    7 Bend                     2     1     3               105.56282   -0.00000
+    8 Bend                     3     4     5               110.34849   -0.00000
+    9 Bend                     3     4     6               110.34849   -0.00000
+   10 Bend                     5     4     6               105.81646   -0.00000
+   11 Torsion                  1     3     4     5          58.29469   -0.00000
+   12 Torsion                  1     3     4     6         -58.29469    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06586661     1.52484443     0.00000000
+    2 H                    1.0000     0.81373157     1.89870916     0.00000000
+    3 H                    1.0000     0.05939915     0.56879601     0.00000000
+    4 O                    8.0000     0.05903176    -1.39535793     0.00000000
+    5 H                    1.0000    -0.41279579    -1.72818790    -0.76369486
+    6 H                    1.0000    -0.41279579    -1.72818790     0.76369486
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5715792449
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0134921613     0.0888574603     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                Final and change from initial internal coordinates
+                --------------------------------------------------
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value       Change
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95576    0.00005
+    2 Stretch                  1     3                       0.96422   -0.00038
+    3 Stretch                  3     4                       1.96415    0.01567
+    4 Stretch                  4     5                       0.95741   -0.00000
+    5 Stretch                  4     6                       0.95741   -0.00000
+    6 Bend                     1     3     4               172.52465    0.55808
+    7 Bend                     2     1     3               105.56282   -0.07652
+    8 Bend                     3     4     5               110.34849    0.30787
+    9 Bend                     3     4     6               110.34849    0.30787
+   10 Bend                     5     4     6               105.81646   -0.03452
+   11 Torsion                  1     3     4     5          58.29469    0.16169
+   12 Torsion                  1     3     4     6         -58.29469   -0.16169
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.80612  |     0.95576
+    3 H                |   1 O                |     1.82211  |     0.96422
+    5 H                |   4 O                |     1.80924  |     0.95741
+    6 H                |   4 O                |     1.80924  |     0.95741
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          4
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |   105.56
+    5 H                |   4 O                |   6 H                |   105.82
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          2
+ ==============================================================================
+
+
+
+
+ Task  times  cpu:       59.7s     wall:       66.6s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+ 
+                     Input BSSE Module - Counter Poise Approach
+                   --------------------------------------------
+ 
+
+    supermolecule geometry name = w2                                                
+             number of monomers =    2
+             total multiplicity =    1 to    1
+                   total charge =    0
+
+        atoms for each monomer  
+
+              monomer     first      :   1  2  3
+              monomer     second     :   4  5  6 
+ 
+ 
+                           NWChem Geometry Optimization
+                           ----------------------------
+ 
+ 
+  no constraints, skipping   0.000000000000000E+000
+ maximum gradient threshold         (gmax) =   0.000015
+ rms gradient threshold             (grms) =   0.000010
+ maximum cartesian step threshold   (xmax) =   0.000060
+ rms cartesian step threshold       (xrms) =   0.000040
+ fixed trust radius                (trust) =   0.300000
+ maximum step size to saddle      (sadstp) =   0.100000
+ energy precision                  (eprec) =   1.0D-07
+ maximum number of steps          (nptopt) =   40
+ initial hessian option           (inhess) =    0
+ line search option               (linopt) =    1
+ hessian update option            (modupd) =    1
+ saddle point option              (modsad) =    0
+ initial eigen-mode to follow     (moddir) =    0
+ initial variable to follow       (vardir) =    0
+ follow first negative mode     (firstneg) =    T
+ apply conjugacy                    (opcg) =    F
+ source of zmatrix                         =   autoz   
+
+
+          -------------------
+          Energy Minimization
+          -------------------
+
+ 
+ Names of Z-matrix variables 
+    1              2              3              4              5         
+    6              7              8              9             10         
+   11             12             13         
+ 
+ Variables with the same non-blank name are constrained to be equal
+ 
+ 
+ Using old Hessian from previous optimization
+
+          --------
+          Step   0
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06586661     1.52484443     0.00000000
+    2 H                    1.0000     0.81373157     1.89870916     0.00000000
+    3 H                    1.0000     0.05939915     0.56879601     0.00000000
+    4 O                    8.0000     0.05903176    -1.39535793     0.00000000
+    5 H                    1.0000    -0.41279579    -1.72818790    -0.76369486
+    6 H                    1.0000    -0.41279579    -1.72818790     0.76369486
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5715792449
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0134921613     0.0888574603     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+ 
+                        BSSE Correction to Energy Gradient
+                        ----------------------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     72.8
+   Time prior to 1st pass:     72.8
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601134581 -1.89D+02  2.83D-08  4.07D-12    73.2
+ d= 0,ls=0.0,diis     2   -152.8601134581 -2.65D-11  8.37D-09  5.07D-12    73.5
+
+
+         Total DFT energy =     -152.860113458128
+      One electron energy =     -282.558730527055
+           Coulomb energy =      111.726640384181
+    Exchange-Corr. energy =      -18.599602560203
+ Nuclear repulsion energy =       36.571579244948
+
+ Numeric. integr. density =       19.999999999642
+
+     Total iterative time =      0.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00322176 y =   0.05637086 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         283.742313978303          -0.382017955639           0.000000000000
+          -0.382017955639           8.266931981807           0.000000000000
+           0.000000000000           0.000000000000         283.613050896518
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124470   2.881538   0.000000    0.000000   0.000002   0.000000
+   2 H       1.537730   3.588040   0.000000    0.000002  -0.000000   0.000000
+   3 H       0.112248   1.074869   0.000000   -0.000003  -0.000002   0.000000
+   4 O       0.111554  -2.636844   0.000000    0.000006  -0.000002   0.000000
+   5 H      -0.780071  -3.265802  -1.443174   -0.000003   0.000001   0.000000
+   6 H      -0.780071  -3.265802   1.443174   -0.000003   0.000001  -0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06586661     1.52484443     0.00000000
+    2 H                    1.0000     0.81373157     1.89870916     0.00000000
+    3 H                    1.0000     0.05939915     0.56879601     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05903176    -1.39535793     0.00000000
+    2 H                    1.0000    -0.41279579    -1.72818790    -0.76369486
+    3 H                    1.0000    -0.41279579    -1.72818790     0.76369486
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:         -75.78154103
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -75.942653
+ 1-e energy   =    -121.699588
+ 2-e energy   =      36.590923
+ HOMO         =      -0.480727
+ LUMO         =       0.008470
+ 
+   Time after variat. SCF:     75.1
+   Time prior to 1st pass:     75.1
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.3897822096 -8.56D+01  7.43D-03  3.89D-01    75.3
+ d= 0,ls=0.0,diis     2    -76.3914519416 -1.67D-03  3.21D-03  4.20D-01    75.4
+ d= 0,ls=0.0,diis     3    -76.4257419601 -3.43D-02  4.26D-04  8.84D-03    75.5
+ d= 0,ls=0.0,diis     4    -76.4264637758 -7.22D-04  1.17D-04  1.40D-04    75.6
+ d= 0,ls=0.0,diis     5    -76.4264753774 -1.16D-05  4.08D-05  9.25D-07    75.7
+ d= 0,ls=0.0,diis     6    -76.4264755739 -1.96D-07  6.55D-06  2.88D-08    75.8
+ d= 0,ls=0.0,diis     7    -76.4264755798 -5.92D-09  1.19D-06  5.15D-10    75.9
+ d= 0,ls=0.0,diis     8    -76.4264755799 -1.39D-10  9.16D-08  1.24D-11    76.0
+
+
+         Total DFT energy =      -76.426475579939
+      One electron energy =     -123.034740999423
+           Coulomb energy =       46.734792601029
+    Exchange-Corr. energy =       -9.292539251459
+ Nuclear repulsion energy =        9.166012069915
+
+ Numeric. integr. density =       10.000000013633
+
+     Total iterative time =      0.9s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01821127 y =   2.81997557 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.724387675581          -0.870335765625           0.000000000000
+          -0.870335765625           2.637645783500           0.000000000000
+           0.000000000000           0.000000000000           6.362033459080
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124470   2.881538   0.000000    0.000390   0.007973  -0.000000
+   2 H       1.537730   3.588040   0.000000   -0.001016   0.000024  -0.000000
+   3 H       0.112248   1.074869   0.000000    0.000626  -0.007997   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:         -75.78154103
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -75.942653
+ 1-e energy   =    -121.699588
+ 2-e energy   =      36.590923
+ HOMO         =      -0.480731
+ LUMO         =       0.007081
+ 
+   Time after variat. SCF:     76.6
+   Time prior to 1st pass:     76.6
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545423
+
+ Grid integrated density:       9.999999886973
+ Requested integration accuracy:   0.10E-07
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.3898642512 -8.56D+01  6.48D-03  3.92D-01    76.9
+ d= 0,ls=0.0,diis     2    -76.3915080564 -1.64D-03  3.30D-03  4.21D-01    77.2
+ d= 0,ls=0.0,diis     3    -76.4258334420 -3.43D-02  3.11D-04  9.16D-03    77.6
+ d= 0,ls=0.0,diis     4    -76.4265791876 -7.46D-04  6.72D-05  1.40D-04    78.0
+ d= 0,ls=0.0,diis     5    -76.4265908409 -1.17D-05  2.72D-05  9.21D-07    78.4
+ d= 0,ls=0.0,diis     6    -76.4265910369 -1.96D-07  4.76D-06  3.10D-08    78.7
+ d= 0,ls=0.0,diis     7    -76.4265910430 -6.20D-09  7.28D-07  5.83D-10    79.1
+ d= 0,ls=0.0,diis     8    -76.4265910432 -1.46D-10  6.32D-08  1.33D-11    79.5
+
+
+         Total DFT energy =      -76.426591043194
+      One electron energy =     -123.036552357495
+           Coulomb energy =       46.736848673454
+    Exchange-Corr. energy =       -9.292899429068
+ Nuclear repulsion energy =        9.166012069915
+
+ Numeric. integr. density =       10.000000014601
+
+     Total iterative time =      3.0s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01821127 y =   2.81997557 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.724387675581          -0.870335765625           0.000000000000
+          -0.870335765625           2.637645783500           0.000000000000
+           0.000000000000           0.000000000000           6.362033459080
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124470   2.881538   0.000000    0.000413   0.007957  -0.000000
+   2 H       1.537730   3.588040   0.000000   -0.001031   0.000031   0.000000
+   3 H       0.112248   1.074869   0.000000    0.000622  -0.007926  -0.000000
+   4 bqO     0.111554  -2.636844   0.000000   -0.000004  -0.000053   0.000000
+   5 bqH    -0.780071  -3.265802  -1.443174    0.000000  -0.000004   0.000001
+   6 bqH    -0.780071  -3.265802   1.443174    0.000000  -0.000004  -0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.78   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.78   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:         -75.78154103
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -75.947386
+ 1-e energy   =    -121.737793
+ 2-e energy   =      36.600435
+ HOMO         =      -0.481533
+ LUMO         =       0.008646
+ 
+   Time after variat. SCF:     81.3
+   Time prior to 1st pass:     81.3
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.3899501470 -8.56D+01  7.42D-03  3.89D-01    81.4
+ d= 0,ls=0.0,diis     2    -76.3917999980 -1.85D-03  3.20D-03  4.18D-01    81.6
+ d= 0,ls=0.0,diis     3    -76.4258012018 -3.40D-02  4.27D-04  8.78D-03    81.7
+ d= 0,ls=0.0,diis     4    -76.4265180332 -7.17D-04  1.19D-04  1.39D-04    81.8
+ d= 0,ls=0.0,diis     5    -76.4265295854 -1.16D-05  4.13D-05  9.40D-07    81.9
+ d= 0,ls=0.0,diis     6    -76.4265297840 -1.99D-07  6.56D-06  2.85D-08    82.0
+ d= 0,ls=0.0,diis     7    -76.4265297899 -5.90D-09  1.19D-06  4.95D-10    82.1
+ d= 0,ls=0.0,diis     8    -76.4265297900 -1.36D-10  9.64D-08  5.92D-12    82.2
+
+
+         Total DFT energy =      -76.426529789996
+      One electron energy =     -123.077624666054
+           Coulomb energy =       46.756202722716
+    Exchange-Corr. energy =       -9.295080227620
+ Nuclear repulsion energy =        9.189972380962
+
+ Numeric. integr. density =       10.000000014549
+
+     Total iterative time =      0.9s
+
+
+
+ center of mass
+ --------------
+ x =   0.01176774 y =  -2.70723385 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.906226272990          -1.003859873822           0.000000000000
+          -1.003859873822           5.621192779381           0.000000000000
+           0.000000000000           0.000000000000           2.131223988778
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.111554  -2.636844   0.000000    0.000186   0.000131   0.000000
+   2 H      -0.780071  -3.265802  -1.443174   -0.000093  -0.000066  -0.001221
+   3 H      -0.780071  -3.265802   1.443174   -0.000093  -0.000066   0.001221
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+ 
+      Superposition of Atomic Density Guess
+      -------------------------------------
+ 
+ Sum of atomic energies:         -75.78154103
+ 
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -75.947386
+ 1-e energy   =    -121.737793
+ 2-e energy   =      36.600435
+ HOMO         =      -0.481539
+ LUMO         =       0.007580
+ 
+   Time after variat. SCF:     82.8
+   Time prior to 1st pass:     82.8
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.3900117168 -8.56D+01  7.76D-03  3.92D-01    83.1
+ d= 0,ls=0.0,diis     2    -76.3918274152 -1.82D-03  3.45D-03  4.18D-01    83.5
+ d= 0,ls=0.0,diis     3    -76.4258867042 -3.41D-02  3.22D-04  9.13D-03    83.9
+ d= 0,ls=0.0,diis     4    -76.4266291912 -7.42D-04  1.63D-04  1.39D-04    84.3
+ d= 0,ls=0.0,diis     5    -76.4266407148 -1.15D-05  4.63D-05  9.53D-07    84.7
+ d= 0,ls=0.0,diis     6    -76.4266409109 -1.96D-07  7.97D-06  3.51D-08    85.0
+ d= 0,ls=0.0,diis     7    -76.4266409173 -6.41D-09  9.84D-07  5.81D-10    85.4
+ d= 0,ls=0.0,diis     8    -76.4266409174 -1.35D-10  6.35D-08  6.38D-12    85.8
+
+
+         Total DFT energy =      -76.426640917404
+      One electron energy =     -123.079168361032
+           Coulomb energy =       46.757964368814
+    Exchange-Corr. energy =       -9.295409306147
+ Nuclear repulsion energy =        9.189972380962
+
+ Numeric. integr. density =       10.000000015086
+
+     Total iterative time =      3.1s
+
+
+
+ center of mass
+ --------------
+ x =   0.01176774 y =  -2.70723385 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.906226272990          -1.003859873822           0.000000000000
+          -1.003859873822           5.621192779381           0.000000000000
+           0.000000000000           0.000000000000           2.131223988778
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 bqO    -0.124470   2.881538   0.000000   -0.000002   0.000011   0.000000
+   2 bqH     1.537730   3.588040   0.000000    0.000010   0.000008  -0.000000
+   3 bqH     0.112248   1.074869   0.000000   -0.000002   0.000021   0.000000
+   4 O       0.111554  -2.636844   0.000000    0.000176   0.000130   0.000000
+   5 H      -0.780071  -3.265802  -1.443174   -0.000091  -0.000085  -0.001213
+   6 H      -0.780071  -3.265802   1.443174   -0.000091  -0.000085   0.001213
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.79   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.79   |
+                 ----------------------------------------
+
+
+                         dft BSSE ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.124470   2.881538   0.000000   -0.000020   0.000006   0.000000
+   2 H       1.537730   3.588040   0.000000    0.000007  -0.000015  -0.000000
+   3 H       0.112248   1.074869   0.000000    0.000002  -0.000093  -0.000000
+   4 O       0.111554  -2.636844   0.000000    0.000021   0.000052   0.000000
+   5 H      -0.780071  -3.265802  -1.443174   -0.000005   0.000025  -0.000008
+   6 H      -0.780071  -3.265802   1.443174   -0.000005   0.000025   0.000008
+ 
+ 
+
+             BSSE error =       0.000226590662
+  Supermolecular energy =    -152.860113458128
+       Corrected energy =    -152.859886867466
+
+  no constraints, skipping   0.000000000000000E+000
+
+@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@    0    -152.85988687  0.0D+00  0.00010  0.00003  0.00000  0.00000     87.6
+                                                                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95576   -0.00000
+    2 Stretch                  1     3                       0.96422   -0.00001
+    3 Stretch                  3     4                       1.96415   -0.00010
+    4 Stretch                  4     5                       0.95741   -0.00000
+    5 Stretch                  4     6                       0.95741   -0.00000
+    6 Bend                     1     3     4               172.52465   -0.00000
+    7 Bend                     2     1     3               105.56282   -0.00002
+    8 Bend                     3     4     5               110.34849   -0.00002
+    9 Bend                     3     4     6               110.34849   -0.00002
+   10 Bend                     5     4     6               105.81646    0.00001
+   11 Torsion                  1     3     4     5          58.29469   -0.00001
+   12 Torsion                  1     3     4     6         -58.29469    0.00001
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                              BSSE Energy Correction
+                              ----------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     87.8
+   Time prior to 1st pass:     87.8
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545423
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601090999 -1.89D+02  5.65D-05  3.28D-05    88.1
+ d= 0,ls=0.0,diis     2   -152.8601126538 -3.55D-06  1.80D-05  3.06D-06    88.4
+ d= 0,ls=0.0,diis     3   -152.8601126526  1.15D-09  5.39D-06  3.51D-06    88.8
+ d= 0,ls=0.0,diis     4   -152.8601129411 -2.88D-07  1.56D-06  5.49D-09    89.1
+ d= 0,ls=0.0,diis     5   -152.8601129422 -1.12D-09  4.23D-07  4.55D-10    89.4
+ d= 0,ls=0.0,diis     6   -152.8601129423 -6.42D-11  1.14D-07  8.27D-12    89.7
+
+
+         Total DFT energy =     -152.860112942290
+      One electron energy =     -282.495836994441
+           Coulomb energy =      111.695083840231
+    Exchange-Corr. energy =      -18.599458940990
+ Nuclear repulsion energy =       36.540099152911
+
+ Numeric. integr. density =       19.999999999499
+
+     Total iterative time =      2.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00350786 y =   0.05801142 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.688205413621          -0.522234229063           0.000000000000
+          -0.522234229063           8.261863310963           0.000000000000
+           0.000000000000           0.000000000000         284.554927290459
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06521007     1.52835560     0.00000000
+    2 H                    1.0000     0.81534088     1.89997909     0.00000000
+    3 H                    1.0000     0.05766843     0.57208693     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05801134    -1.39678253     0.00000000
+    2 H                    1.0000    -0.41255316    -1.73151161    -0.76364694
+    3 H                    1.0000    -0.41255316    -1.73151161     0.76364694
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:     89.9
+   Time prior to 1st pass:     89.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545413
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264755866 -8.56D+01  2.41D-05  1.24D-05    90.1
+ d= 0,ls=0.0,diis     2    -76.4264769414 -1.35D-06  4.03D-06  1.69D-07    90.2
+ d= 0,ls=0.0,diis     3    -76.4264769685 -2.71D-08  1.16D-06  1.19D-08    90.3
+ d= 0,ls=0.0,diis     4    -76.4264769693 -8.15D-10  4.23D-07  6.37D-09    90.4
+
+
+         Total DFT energy =      -76.426476969311
+      One electron energy =     -123.035620957891
+           Coulomb energy =       46.735322821193
+    Exchange-Corr. energy =       -9.292603945567
+ Nuclear repulsion energy =        9.166425112953
+
+ Numeric. integr. density =       10.000000013629
+
+     Total iterative time =      0.5s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01712228 y =   2.82635043 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.719311802177          -0.872960976613           0.000000000000
+          -0.872960976613           2.642129583382           0.000000000000
+           0.000000000000           0.000000000000           6.361441385559
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:     90.5
+   Time prior to 1st pass:     90.5
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545413
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265901856 -8.56D+01  4.92D-05  1.69D-05    90.9
+ d= 0,ls=0.0,diis     2    -76.4265917438 -1.56D-06  9.66D-06  1.46D-06    91.3
+ d= 0,ls=0.0,diis     3    -76.4265917460 -2.23D-09  4.76D-06  1.63D-06    91.7
+ d= 0,ls=0.0,diis     4    -76.4265918782 -1.32D-07  8.18D-07  2.12D-09    92.0
+ d= 0,ls=0.0,diis     5    -76.4265918786 -3.56D-10  1.55D-07  1.87D-10    92.4
+
+
+         Total DFT energy =      -76.426591878558
+      One electron energy =     -123.037260773797
+           Coulomb energy =       46.737183863309
+    Exchange-Corr. energy =       -9.292940081023
+ Nuclear repulsion energy =        9.166425112953
+
+ Numeric. integr. density =       10.000000014628
+
+     Total iterative time =      1.9s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01712228 y =   2.82635043 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.719311802177          -0.872960976613           0.000000000000
+          -0.872960976613           2.642129583382           0.000000000000
+           0.000000000000           0.000000000000           6.361441385559
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:     92.5
+   Time prior to 1st pass:     92.5
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545413
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265285992 -8.56D+01  3.40D-05  1.31D-05    92.7
+ d= 0,ls=0.0,diis     2    -76.4265299480 -1.35D-06  4.14D-06  2.19D-07    92.8
+ d= 0,ls=0.0,diis     3    -76.4265299783 -3.03D-08  1.98D-06  7.10D-09    92.9
+ d= 0,ls=0.0,diis     4    -76.4265299797 -1.39D-09  7.75D-07  7.44D-10    93.0
+ d= 0,ls=0.0,diis     5    -76.4265299798 -1.20D-10  2.01D-07  1.80D-11    93.1
+
+
+         Total DFT energy =      -76.426529979813
+      One electron energy =     -123.077595691397
+           Coulomb energy =       46.756170204983
+    Exchange-Corr. energy =       -9.295077897490
+ Nuclear repulsion energy =        9.189973404091
+
+ Numeric. integr. density =       10.000000014522
+
+     Total iterative time =      0.6s
+
+
+
+ center of mass
+ --------------
+ x =   0.01010657 y =  -2.71032760 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.913803608648          -1.006885257792           0.000000000000
+          -1.006885257792           5.613057124165           0.000000000000
+           0.000000000000           0.000000000000           2.131719298688
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:     93.2
+   Time prior to 1st pass:     93.2
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545413
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266385357 -8.56D+01  3.61D-05  1.47D-05    93.7
+ d= 0,ls=0.0,diis     2    -76.4266404305 -1.89D-06  1.53D-05  1.56D-06    94.0
+ d= 0,ls=0.0,diis     3    -76.4266404548 -2.42D-08  4.32D-06  1.50D-06    94.4
+ d= 0,ls=0.0,diis     4    -76.4266405789 -1.24D-07  1.11D-06  6.67D-09    94.8
+ d= 0,ls=0.0,diis     5    -76.4266405801 -1.18D-09  4.37D-07  4.69D-10    95.2
+ d= 0,ls=0.0,diis     6    -76.4266405802 -8.64D-11  1.09D-07  5.61D-12    95.6
+
+
+         Total DFT energy =      -76.426640580186
+      One electron energy =     -123.079127880355
+           Coulomb energy =       46.757918571607
+    Exchange-Corr. energy =       -9.295404675529
+ Nuclear repulsion energy =        9.189973404091
+
+ Numeric. integr. density =       10.000000015039
+
+     Total iterative time =      2.3s
+
+
+
+ center of mass
+ --------------
+ x =   0.01010657 y =  -2.71032760 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.913803608648          -1.006885257792           0.000000000000
+          -1.006885257792           5.613057124165           0.000000000000
+           0.000000000000           0.000000000000           2.131719298688
+
+             BSSE error =       0.000225509619
+  Supermolecular energy =    -152.860112942290
+       Corrected energy =    -152.859887432671
+
+ Line search: 
+     step= 1.00 grad=-1.1D-06 hess= 5.2D-07 energy=   -152.859887 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859887
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   1
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06521007     1.52835560     0.00000000
+    2 H                    1.0000     0.81534088     1.89997909     0.00000000
+    3 H                    1.0000     0.05766843     0.57208693     0.00000000
+    4 O                    8.0000     0.05801134    -1.39678253     0.00000000
+    5 H                    1.0000    -0.41255316    -1.73151161    -0.76364694
+    6 H                    1.0000    -0.41255316    -1.73151161     0.76364694
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5400991529
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0183054660     0.1164587991     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+ 
+                        BSSE Correction to Energy Gradient
+                        ----------------------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:     95.8
+   Time prior to 1st pass:     95.8
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545413
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601129423 -1.89D+02  1.71D-08  7.73D-13    96.2
+ d= 0,ls=0.0,diis     2   -152.8601129423  1.06D-11  4.64D-09  8.92D-13    96.5
+
+
+         Total DFT energy =     -152.860112942293
+      One electron energy =     -282.495835040318
+           Coulomb energy =      111.695081680853
+    Exchange-Corr. energy =      -18.599458735738
+ Nuclear repulsion energy =       36.540099152911
+
+ Numeric. integr. density =       19.999999999499
+
+     Total iterative time =      0.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00350786 y =   0.05801142 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.688205413621          -0.522234229063           0.000000000000
+          -0.522234229063           8.261863310963           0.000000000000
+           0.000000000000           0.000000000000         284.554927290459
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.123229   2.888173   0.000000    0.000024   0.000004   0.000000
+   2 H       1.540771   3.590440   0.000000   -0.000002   0.000012   0.000000
+   3 H       0.108978   1.081088   0.000000   -0.000024   0.000093   0.000000
+   4 O       0.109626  -2.639536   0.000000    0.000028  -0.000081   0.000000
+   5 H      -0.779612  -3.272082  -1.443083   -0.000014  -0.000014   0.000004
+   6 H      -0.779612  -3.272082   1.443083   -0.000014  -0.000014  -0.000004
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06521007     1.52835560     0.00000000
+    2 H                    1.0000     0.81534088     1.89997909     0.00000000
+    3 H                    1.0000     0.05766843     0.57208693     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05801134    -1.39678253     0.00000000
+    2 H                    1.0000    -0.41255316    -1.73151161    -0.76364694
+    3 H                    1.0000    -0.41255316    -1.73151161     0.76364694
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:     98.2
+   Time prior to 1st pass:     98.2
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545413
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264769698 -8.56D+01  1.21D-07  2.15D-10    98.3
+ d= 0,ls=0.0,diis     2    -76.4264769698 -3.87D-12  6.62D-08  1.90D-10    98.4
+
+
+         Total DFT energy =      -76.426476969834
+      One electron energy =     -123.035486914487
+           Coulomb energy =       46.735170205167
+    Exchange-Corr. energy =       -9.292585373468
+ Nuclear repulsion energy =        9.166425112953
+
+ Numeric. integr. density =       10.000000013629
+
+     Total iterative time =      0.2s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01712228 y =   2.82635043 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.719311802177          -0.872960976613           0.000000000000
+          -0.872960976613           2.642129583382           0.000000000000
+           0.000000000000           0.000000000000           6.361441385559
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.123229   2.888173   0.000000    0.000408   0.007886  -0.000000
+   2 H       1.540771   3.590440   0.000000   -0.001011   0.000020  -0.000000
+   3 H       0.108978   1.081088   0.000000    0.000602  -0.007906   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:     98.9
+   Time prior to 1st pass:     98.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545413
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265918786 -8.56D+01  4.22D-08  1.81D-12    99.3
+ d= 0,ls=0.0,diis     2    -76.4265918786 -5.68D-13  8.90D-09  4.77D-13    99.7
+
+
+         Total DFT energy =      -76.426591878577
+      One electron energy =     -123.037259779148
+           Coulomb energy =       46.737182853996
+    Exchange-Corr. energy =       -9.292940066379
+ Nuclear repulsion energy =        9.166425112953
+
+ Numeric. integr. density =       10.000000014628
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01712228 y =   2.82635043 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.719311802177          -0.872960976613           0.000000000000
+          -0.872960976613           2.642129583382           0.000000000000
+           0.000000000000           0.000000000000           6.361441385559
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.123229   2.888173   0.000000    0.000431   0.007870  -0.000000
+   2 H       1.540771   3.590440   0.000000   -0.001025   0.000027   0.000000
+   3 H       0.108978   1.081088   0.000000    0.000599  -0.007835  -0.000000
+   4 bqO     0.109626  -2.639536   0.000000   -0.000004  -0.000053   0.000000
+   5 bqH    -0.779612  -3.272082  -1.443083    0.000000  -0.000004   0.000001
+   6 bqH    -0.779612  -3.272082   1.443083    0.000000  -0.000004  -0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.77   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.77   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    101.5
+   Time prior to 1st pass:    101.5
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545413
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265299798 -8.56D+01  5.28D-08  1.50D-11   101.6
+ d= 0,ls=0.0,diis     2    -76.4265299798  2.98D-13  2.06D-08  2.40D-11   101.7
+
+
+         Total DFT energy =      -76.426529979817
+      One electron energy =     -123.077591106593
+           Coulomb energy =       46.756164985767
+    Exchange-Corr. energy =       -9.295077263082
+ Nuclear repulsion energy =        9.189973404091
+
+ Numeric. integr. density =       10.000000014522
+
+     Total iterative time =      0.2s
+
+
+
+ center of mass
+ --------------
+ x =   0.01010657 y =  -2.71032760 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.913803608648          -1.006885257792           0.000000000000
+          -1.006885257792           5.613057124165           0.000000000000
+           0.000000000000           0.000000000000           2.131719298688
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.109626  -2.639536   0.000000    0.000203   0.000144   0.000000
+   2 H      -0.779612  -3.272082  -1.443083   -0.000101  -0.000072  -0.001209
+   3 H      -0.779612  -3.272082   1.443083   -0.000101  -0.000072   0.001209
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    102.2
+   Time prior to 1st pass:    102.2
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545413
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266405802 -8.56D+01  1.30D-08  1.47D-13   102.6
+ d= 0,ls=0.0,diis     2    -76.4266405802  9.95D-14  3.15D-09  3.42D-14   103.0
+
+
+         Total DFT energy =      -76.426640580188
+      One electron energy =     -123.079128551585
+           Coulomb energy =       46.757919326726
+    Exchange-Corr. energy =       -9.295404759421
+ Nuclear repulsion energy =        9.189973404091
+
+ Numeric. integr. density =       10.000000015039
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =   0.01010657 y =  -2.71032760 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.913803608648          -1.006885257792           0.000000000000
+          -1.006885257792           5.613057124165           0.000000000000
+           0.000000000000           0.000000000000           2.131719298688
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 bqO    -0.123229   2.888173   0.000000   -0.000002   0.000011   0.000000
+   2 bqH     1.540771   3.590440   0.000000    0.000010   0.000008   0.000000
+   3 bqH     0.108978   1.081088   0.000000   -0.000002   0.000021   0.000000
+   4 O       0.109626  -2.639536   0.000000    0.000192   0.000143   0.000000
+   5 H      -0.779612  -3.272082  -1.443083   -0.000099  -0.000092  -0.001202
+   6 H      -0.779612  -3.272082   1.443083   -0.000099  -0.000092   0.001202
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.79   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.79   |
+                 ----------------------------------------
+
+
+                         dft BSSE ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.123229   2.888173   0.000000    0.000003   0.000008   0.000000
+   2 H       1.540771   3.590440   0.000000    0.000003  -0.000002  -0.000000
+   3 H       0.108978   1.081088   0.000000   -0.000018   0.000001   0.000000
+   4 O       0.109626  -2.639536   0.000000    0.000043  -0.000027   0.000000
+   5 H      -0.779612  -3.272082  -1.443083   -0.000016   0.000010  -0.000005
+   6 H      -0.779612  -3.272082   1.443083   -0.000016   0.000010   0.000005
+ 
+ 
+
+             BSSE error =       0.000225509114
+  Supermolecular energy =    -152.860112942293
+       Corrected energy =    -152.859887433178
+
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    1    -152.85988743 -5.7D-07  0.00001  0.00001  0.00333  0.00663    104.7
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95576    0.00000
+    2 Stretch                  1     3                       0.96413    0.00001
+    3 Stretch                  3     4                       1.96887    0.00001
+    4 Stretch                  4     5                       0.95741    0.00001
+    5 Stretch                  4     6                       0.95741    0.00001
+    6 Bend                     1     3     4               172.68772    0.00001
+    7 Bend                     2     1     3               105.55919   -0.00000
+    8 Bend                     3     4     5               110.45883   -0.00001
+    9 Bend                     3     4     6               110.45883   -0.00001
+   10 Bend                     5     4     6               105.80660   -0.00000
+   11 Torsion                  1     3     4     5          58.35517   -0.00001
+   12 Torsion                  1     3     4     6         -58.35517    0.00001
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                              BSSE Energy Correction
+                              ----------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    104.9
+   Time prior to 1st pass:    104.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545413
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601121088 -1.89D+02  1.85D-05  7.07D-06   105.3
+ d= 0,ls=0.0,diis     2   -152.8601128768 -7.68D-07  6.43D-06  3.24D-07   105.6
+ d= 0,ls=0.0,diis     3   -152.8601128799 -3.18D-09  2.13D-06  3.76D-07   105.9
+ d= 0,ls=0.0,diis     4   -152.8601129106 -3.07D-08  6.34D-07  3.08D-09   106.2
+ d= 0,ls=0.0,diis     5   -152.8601129110 -3.72D-10  2.39D-07  1.51D-10   106.6
+
+
+         Total DFT energy =     -152.860112910998
+      One electron energy =     -282.494890117850
+           Coulomb energy =      111.694655061594
+    Exchange-Corr. energy =      -18.599466801071
+ Nuclear repulsion energy =       36.539588946328
+
+ Numeric. integr. density =       19.999999999532
+
+     Total iterative time =      1.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00372299 y =   0.05884844 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.708577136820          -0.561264582735           0.000000000000
+          -0.561264582735           8.259110410581           0.000000000000
+           0.000000000000           0.000000000000         284.572755580835
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06509511     1.52891173     0.00000000
+    2 H                    1.0000     0.81588833     1.89950877     0.00000000
+    3 H                    1.0000     0.05672269     0.57251054     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05762276    -1.39627408     0.00000000
+    2 H                    1.0000    -0.41221720    -1.73202054    -0.76363741
+    3 H                    1.0000    -0.41221720    -1.73202054     0.76363741
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    106.8
+   Time prior to 1st pass:    106.8
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545403
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264767764 -8.56D+01  1.09D-05  2.51D-06   106.9
+ d= 0,ls=0.0,diis     2    -76.4264770531 -2.77D-07  1.82D-06  3.52D-08   107.0
+ d= 0,ls=0.0,diis     3    -76.4264770588 -5.68D-09  5.12D-07  1.25D-09   107.1
+ d= 0,ls=0.0,diis     4    -76.4264770589 -1.52D-10  1.33D-07  3.65D-10   107.2
+
+
+         Total DFT energy =      -76.426477058924
+      One electron energy =     -123.035525665860
+           Coulomb energy =       46.735189302943
+    Exchange-Corr. energy =       -9.292588207808
+ Nuclear repulsion energy =        9.166447511803
+
+ Numeric. integr. density =       10.000000013637
+
+     Total iterative time =      0.5s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01697146 y =   2.82727881 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.717208963896          -0.874037438915           0.000000000000
+          -0.874037438915           2.644191148974           0.000000000000
+           0.000000000000           0.000000000000           6.361400112869
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    107.4
+   Time prior to 1st pass:    107.4
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545403
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265916606 -8.56D+01  1.13D-05  2.98D-06   107.8
+ d= 0,ls=0.0,diis     2    -76.4265919628 -3.02D-07  3.55D-06  1.24D-07   108.1
+ d= 0,ls=0.0,diis     3    -76.4265919639 -1.12D-09  1.38D-06  1.50D-07   108.5
+ d= 0,ls=0.0,diis     4    -76.4265919761 -1.21D-08  3.18D-07  6.05D-10   108.9
+ d= 0,ls=0.0,diis     5    -76.4265919761 -7.78D-11  6.35D-08  3.41D-11   109.3
+
+
+         Total DFT energy =      -76.426591976134
+      One electron energy =     -123.037291828689
+           Coulomb energy =       46.737194260493
+    Exchange-Corr. energy =       -9.292941919741
+ Nuclear repulsion energy =        9.166447511803
+
+ Numeric. integr. density =       10.000000014630
+
+     Total iterative time =      1.9s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01697146 y =   2.82727881 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.717208963896          -0.874037438915           0.000000000000
+          -0.874037438915           2.644191148974           0.000000000000
+           0.000000000000           0.000000000000           6.361400112869
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    109.4
+   Time prior to 1st pass:    109.4
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545403
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265296088 -8.56D+01  1.86D-05  3.93D-06   109.5
+ d= 0,ls=0.0,diis     2    -76.4265300134 -4.05D-07  2.27D-06  6.57D-08   109.6
+ d= 0,ls=0.0,diis     3    -76.4265300225 -9.08D-09  1.09D-06  2.26D-09   109.7
+ d= 0,ls=0.0,diis     4    -76.4265300229 -4.18D-10  3.87D-07  3.55D-10   109.8
+
+
+         Total DFT energy =      -76.426530022869
+      One electron energy =     -123.077748700637
+           Coulomb energy =       46.756263807768
+    Exchange-Corr. energy =       -9.295089358760
+ Nuclear repulsion energy =        9.190044228760
+
+ Numeric. integr. density =       10.000000014521
+
+     Total iterative time =      0.5s
+
+
+
+ center of mass
+ --------------
+ x =   0.00952548 y =  -2.70958192 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.918059388756          -1.008390566676           0.000000000000
+          -1.008390566676           5.608596764160           0.000000000000
+           0.000000000000           0.000000000000           2.131724186351
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    110.0
+   Time prior to 1st pass:    110.0
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545403
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266400409 -8.56D+01  1.43D-05  4.14D-06   110.4
+ d= 0,ls=0.0,diis     2    -76.4266405216 -4.81D-07  5.31D-06  1.73D-07   110.8
+ d= 0,ls=0.0,diis     3    -76.4266405264 -4.80D-09  1.70D-06  1.80D-07   111.2
+ d= 0,ls=0.0,diis     4    -76.4266405410 -1.46D-08  6.17D-07  2.20D-09   111.5
+ d= 0,ls=0.0,diis     5    -76.4266405413 -2.89D-10  2.31D-07  9.86D-11   111.9
+
+
+         Total DFT energy =      -76.426640541266
+      One electron energy =     -123.079251496316
+           Coulomb energy =       46.757978725380
+    Exchange-Corr. energy =       -9.295411999090
+ Nuclear repulsion energy =        9.190044228760
+
+ Numeric. integr. density =       10.000000015040
+
+     Total iterative time =      1.9s
+
+
+
+ center of mass
+ --------------
+ x =   0.00952548 y =  -2.70958192 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.918059388756          -1.008390566676           0.000000000000
+          -1.008390566676           5.608596764160           0.000000000000
+           0.000000000000           0.000000000000           2.131724186351
+
+             BSSE error =       0.000225435608
+  Supermolecular energy =    -152.860112910998
+       Corrected energy =    -152.859887475390
+
+ Line search: 
+     step= 1.00 grad=-4.9D-08 hess= 7.0D-09 energy=   -152.859887 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859887
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   2
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06509511     1.52891173     0.00000000
+    2 H                    1.0000     0.81588833     1.89950877     0.00000000
+    3 H                    1.0000     0.05672269     0.57251054     0.00000000
+    4 O                    8.0000     0.05762276    -1.39627408     0.00000000
+    5 H                    1.0000    -0.41221720    -1.73202054    -0.76363741
+    6 H                    1.0000    -0.41221720    -1.73202054     0.76363741
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5395889463
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0219250091     0.1305412122     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+ 
+                        BSSE Correction to Energy Gradient
+                        ----------------------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    112.2
+   Time prior to 1st pass:    112.2
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545403
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601129110 -1.89D+02  5.61D-08  2.72D-11   112.6
+ d= 0,ls=0.0,diis     2   -152.8601129110  7.62D-12  2.63D-08  3.93D-11   112.9
+
+
+         Total DFT energy =     -152.860112911016
+      One electron energy =     -282.494886886562
+           Coulomb energy =      111.694651442054
+    Exchange-Corr. energy =      -18.599466412836
+ Nuclear repulsion energy =       36.539588946328
+
+ Numeric. integr. density =       19.999999999532
+
+     Total iterative time =      0.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00372299 y =   0.05884844 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.708577136820          -0.561264582735           0.000000000000
+          -0.561264582735           8.259110410581           0.000000000000
+           0.000000000000           0.000000000000         284.572755580835
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.123012   2.889224   0.000000    0.000027   0.000003   0.000000
+   2 H       1.541805   3.589551   0.000000   -0.000002   0.000011   0.000000
+   3 H       0.107190   1.081888   0.000000   -0.000028   0.000094   0.000000
+   4 O       0.108891  -2.638575   0.000000    0.000027  -0.000077   0.000000
+   5 H      -0.778978  -3.273044  -1.443065   -0.000012  -0.000015   0.000011
+   6 H      -0.778978  -3.273044   1.443065   -0.000012  -0.000015  -0.000011
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06509511     1.52891173     0.00000000
+    2 H                    1.0000     0.81588833     1.89950877     0.00000000
+    3 H                    1.0000     0.05672269     0.57251054     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05762276    -1.39627408     0.00000000
+    2 H                    1.0000    -0.41221720    -1.73202054    -0.76363741
+    3 H                    1.0000    -0.41221720    -1.73202054     0.76363741
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    114.5
+   Time prior to 1st pass:    114.5
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545403
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054804
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264770590 -8.56D+01  7.80D-08  7.53D-11   114.7
+ d= 0,ls=0.0,diis     2    -76.4264770589  2.90D-12  4.37D-08  1.10D-10   114.8
+
+
+         Total DFT energy =      -76.426477058948
+      One electron energy =     -123.035513216489
+           Coulomb energy =       46.735175134959
+    Exchange-Corr. energy =       -9.292586489220
+ Nuclear repulsion energy =        9.166447511803
+
+ Numeric. integr. density =       10.000000013637
+
+     Total iterative time =      0.2s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01697146 y =   2.82727881 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.717208963896          -0.874037438915           0.000000000000
+          -0.874037438915           2.644191148974           0.000000000000
+           0.000000000000           0.000000000000           6.361400112869
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.123012   2.889224   0.000000    0.000412   0.007885  -0.000000
+   2 H       1.541805   3.589551   0.000000   -0.001010   0.000016  -0.000000
+   3 H       0.107190   1.081888   0.000000    0.000598  -0.007901   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    115.2
+   Time prior to 1st pass:    115.2
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545403
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265919761 -8.56D+01  1.62D-08  2.13D-13   115.6
+ d= 0,ls=0.0,diis     2    -76.4265919761 -8.95D-13  4.43D-09  2.25D-14   116.0
+
+
+         Total DFT energy =      -76.426591976139
+      One electron energy =     -123.037293104004
+           Coulomb energy =       46.737195752541
+    Exchange-Corr. energy =       -9.292942136478
+ Nuclear repulsion energy =        9.166447511803
+
+ Numeric. integr. density =       10.000000014630
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01697146 y =   2.82727881 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.717208963896          -0.874037438915           0.000000000000
+          -0.874037438915           2.644191148974           0.000000000000
+           0.000000000000           0.000000000000           6.361400112869
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.123012   2.889224   0.000000    0.000435   0.007870  -0.000000
+   2 H       1.541805   3.589551   0.000000   -0.001025   0.000023   0.000000
+   3 H       0.107190   1.081888   0.000000    0.000594  -0.007831  -0.000000
+   4 bqO     0.108891  -2.638575   0.000000   -0.000004  -0.000053   0.000000
+   5 bqH    -0.778978  -3.273044  -1.443065    0.000000  -0.000004   0.000001
+   6 bqH    -0.778978  -3.273044   1.443065    0.000000  -0.000004  -0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.78   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.78   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    117.7
+   Time prior to 1st pass:    117.7
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545403
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265300229 -8.56D+01  1.58D-07  1.22D-10   117.9
+ d= 0,ls=0.0,diis     2    -76.4265300229  3.20D-12  5.91D-08  1.81D-10   118.0
+
+
+         Total DFT energy =      -76.426530022903
+      One electron energy =     -123.077752230580
+           Coulomb energy =       46.756267824488
+    Exchange-Corr. energy =       -9.295089845571
+ Nuclear repulsion energy =        9.190044228760
+
+ Numeric. integr. density =       10.000000014521
+
+     Total iterative time =      0.2s
+
+
+
+ center of mass
+ --------------
+ x =   0.00952548 y =  -2.70958192 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.918059388756          -1.008390566676           0.000000000000
+          -1.008390566676           5.608596764160           0.000000000000
+           0.000000000000           0.000000000000           2.131724186351
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.108891  -2.638575   0.000000    0.000197   0.000141   0.000000
+   2 H      -0.778978  -3.273044  -1.443065   -0.000098  -0.000070  -0.001202
+   3 H      -0.778978  -3.273044   1.443065   -0.000098  -0.000070   0.001202
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    118.5
+   Time prior to 1st pass:    118.5
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545403
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266405413 -8.56D+01  4.07D-08  1.09D-12   118.9
+ d= 0,ls=0.0,diis     2    -76.4266405413 -2.84D-13  1.48D-08  1.62D-13   119.3
+
+
+         Total DFT energy =      -76.426640541283
+      One electron energy =     -123.079250320422
+           Coulomb energy =       46.757977333033
+    Exchange-Corr. energy =       -9.295411782653
+ Nuclear repulsion energy =        9.190044228760
+
+ Numeric. integr. density =       10.000000015040
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =   0.00952548 y =  -2.70958192 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.918059388756          -1.008390566676           0.000000000000
+          -1.008390566676           5.608596764160           0.000000000000
+           0.000000000000           0.000000000000           2.131724186351
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 bqO    -0.123012   2.889224   0.000000   -0.000002   0.000011   0.000000
+   2 bqH     1.541805   3.589551   0.000000    0.000010   0.000008   0.000000
+   3 bqH     0.107190   1.081888   0.000000   -0.000002   0.000021   0.000000
+   4 O       0.108891  -2.638575   0.000000    0.000186   0.000139   0.000000
+   5 H      -0.778978  -3.273044  -1.443065   -0.000096  -0.000090  -0.001194
+   6 H      -0.778978  -3.273044   1.443065   -0.000096  -0.000090   0.001194
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.79   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.79   |
+                 ----------------------------------------
+
+
+                         dft BSSE ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.123012   2.889224   0.000000    0.000006   0.000007   0.000000
+   2 H       1.541805   3.589551   0.000000    0.000003  -0.000003  -0.000000
+   3 H       0.107190   1.081888   0.000000   -0.000022   0.000002   0.000000
+   4 O       0.108891  -2.638575   0.000000    0.000041  -0.000023   0.000000
+   5 H      -0.778978  -3.273044  -1.443065   -0.000014   0.000009   0.000002
+   6 H      -0.778978  -3.273044   1.443065   -0.000014   0.000009  -0.000002
+ 
+ 
+
+             BSSE error =       0.000225435571
+  Supermolecular energy =    -152.860112911016
+       Corrected energy =    -152.859887475445
+
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2    -152.85988748 -4.2D-08  0.00001  0.00001  0.00078  0.00179    121.0
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95576    0.00000
+    2 Stretch                  1     3                       0.96413    0.00000
+    3 Stretch                  3     4                       1.96878    0.00001
+    4 Stretch                  4     5                       0.95740    0.00000
+    5 Stretch                  4     6                       0.95740    0.00000
+    6 Bend                     1     3     4               172.76746    0.00001
+    7 Bend                     2     1     3               105.55595   -0.00000
+    8 Bend                     3     4     5               110.51550   -0.00001
+    9 Bend                     3     4     6               110.51550   -0.00001
+   10 Bend                     5     4     6               105.80585   -0.00000
+   11 Torsion                  1     3     4     5          58.38909   -0.00001
+   12 Torsion                  1     3     4     6         -58.38909    0.00001
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                              BSSE Energy Correction
+                              ----------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    121.2
+   Time prior to 1st pass:    121.2
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545403
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601103211 -1.89D+02  3.14D-05  2.25D-05   121.6
+ d= 0,ls=0.0,diis     2   -152.8601127325 -2.41D-06  1.20D-05  1.08D-06   121.9
+ d= 0,ls=0.0,diis     3   -152.8601127419 -9.42D-09  4.04D-06  1.24D-06   122.2
+ d= 0,ls=0.0,diis     4   -152.8601128435 -1.02D-07  1.13D-06  9.90D-09   122.6
+ d= 0,ls=0.0,diis     5   -152.8601128448 -1.21D-09  4.28D-07  5.82D-10   122.9
+ d= 0,ls=0.0,diis     6   -152.8601128448 -6.12D-11  8.53D-08  1.41D-10   123.2
+
+
+         Total DFT energy =     -152.860112844820
+      One electron energy =     -282.494650535404
+           Coulomb energy =      111.694705481442
+    Exchange-Corr. energy =      -18.599476453609
+ Nuclear repulsion energy =       36.539308662751
+
+ Numeric. integr. density =       19.999999999487
+
+     Total iterative time =      2.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00420578 y =   0.06035558 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.720217985295          -0.642234121912           0.000000000000
+          -0.642234121912           8.253228639283           0.000000000000
+           0.000000000000           0.000000000000         284.578493270081
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06489001     1.52982867     0.00000000
+    2 H                    1.0000     0.81677606     1.89881069     0.00000000
+    3 H                    1.0000     0.05526615     0.57321467     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05680361    -1.39527414     0.00000000
+    2 H                    1.0000    -0.41162577    -1.73298201    -0.76363838
+    3 H                    1.0000    -0.41162577    -1.73298201     0.76363838
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+  
+
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    123.4
+   Time prior to 1st pass:    123.4
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545392
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264764018 -8.56D+01  1.71D-05  6.20D-06   123.6
+ d= 0,ls=0.0,diis     2    -76.4264770842 -6.82D-07  2.86D-06  8.66D-08   123.7
+ d= 0,ls=0.0,diis     3    -76.4264770982 -1.40D-08  7.96D-07  2.52D-09   123.8
+ d= 0,ls=0.0,diis     4    -76.4264770986 -3.75D-10  1.67D-07  3.32D-10   123.9
+
+
+         Total DFT energy =      -76.426477098612
+      One electron energy =     -123.035459071720
+           Coulomb energy =       46.735139279900
+    Exchange-Corr. energy =       -9.292583052545
+ Nuclear repulsion energy =        9.166425745753
+
+ Numeric. integr. density =       10.000000013636
+
+     Total iterative time =      0.5s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01668740 y =   2.82881829 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.713943392671          -0.875704014192           0.000000000000
+          -0.875704014192           2.647469783403           0.000000000000
+           0.000000000000           0.000000000000           6.361413176074
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    124.0
+   Time prior to 1st pass:    124.0
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545392
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265912538 -8.56D+01  1.82D-05  7.44D-06   124.4
+ d= 0,ls=0.0,diis     2    -76.4265920071 -7.53D-07  5.69D-06  3.11D-07   124.8
+ d= 0,ls=0.0,diis     3    -76.4265920096 -2.48D-09  2.18D-06  3.80D-07   125.2
+ d= 0,ls=0.0,diis     4    -76.4265920403 -3.07D-08  4.97D-07  1.45D-09   125.6
+ d= 0,ls=0.0,diis     5    -76.4265920405 -1.89D-10  9.81D-08  8.28D-11   125.9
+
+
+         Total DFT energy =      -76.426592040478
+      One electron energy =     -123.037240168059
+           Coulomb energy =       46.737161168567
+    Exchange-Corr. energy =       -9.292938786740
+ Nuclear repulsion energy =        9.166425745753
+
+ Numeric. integr. density =       10.000000014630
+
+     Total iterative time =      1.9s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01668740 y =   2.82881829 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.713943392671          -0.875704014192           0.000000000000
+          -0.875704014192           2.647469783403           0.000000000000
+           0.000000000000           0.000000000000           6.361413176074
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    126.1
+   Time prior to 1st pass:    126.1
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545392
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265284701 -8.56D+01  3.60D-05  1.47D-05   126.2
+ d= 0,ls=0.0,diis     2    -76.4265299838 -1.51D-06  4.38D-06  2.46D-07   126.3
+ d= 0,ls=0.0,diis     3    -76.4265300178 -3.40D-08  2.10D-06  8.00D-09   126.4
+ d= 0,ls=0.0,diis     4    -76.4265300194 -1.57D-09  8.20D-07  8.48D-10   126.5
+ d= 0,ls=0.0,diis     5    -76.4265300195 -1.35D-10  1.89D-07  3.67D-11   126.6
+
+
+         Total DFT energy =      -76.426530019503
+      One electron energy =     -123.077743738135
+           Coulomb energy =       46.756252580969
+    Exchange-Corr. energy =       -9.295087939322
+ Nuclear repulsion energy =        9.190049076984
+
+ Numeric. integr. density =       10.000000014521
+
+     Total iterative time =      0.6s
+
+
+
+ center of mass
+ --------------
+ x =   0.00827584 y =  -2.70810714 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.926513939609          -1.011236372530           0.000000000000
+          -1.011236372530           5.600147094693           0.000000000000
+           0.000000000000           0.000000000000           2.131707679805
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    126.8
+   Time prior to 1st pass:    126.8
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545392
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266386117 -8.56D+01  2.60D-05  1.53D-05   127.2
+ d= 0,ls=0.0,diis     2    -76.4266403156 -1.70D-06  1.03D-05  6.65D-07   127.6
+ d= 0,ls=0.0,diis     3    -76.4266403306 -1.50D-08  3.36D-06  7.09D-07   128.0
+ d= 0,ls=0.0,diis     4    -76.4266403884 -5.77D-08  1.16D-06  7.38D-09   128.3
+ d= 0,ls=0.0,diis     5    -76.4266403894 -1.00D-09  4.37D-07  3.55D-10   128.7
+ d= 0,ls=0.0,diis     6    -76.4266403894 -5.89D-11  1.01D-07  4.10D-12   129.1
+
+
+         Total DFT energy =      -76.426640389433
+      One electron energy =     -123.079254538563
+           Coulomb energy =       46.757976516878
+    Exchange-Corr. energy =       -9.295411444732
+ Nuclear repulsion energy =        9.190049076984
+
+ Numeric. integr. density =       10.000000015118
+
+     Total iterative time =      2.4s
+
+
+
+ center of mass
+ --------------
+ x =   0.00827584 y =  -2.70810714 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.926513939609          -1.011236372530           0.000000000000
+          -1.011236372530           5.600147094693           0.000000000000
+           0.000000000000           0.000000000000           2.131707679805
+
+             BSSE error =       0.000225311796
+  Supermolecular energy =    -152.860112844820
+       Corrected energy =    -152.859887533024
+
+ Line search: 
+     step= 1.00 grad=-8.3D-08 hess= 2.5D-08 energy=   -152.859888 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859888
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   3
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06489001     1.52982867     0.00000000
+    2 H                    1.0000     0.81677606     1.89881069     0.00000000
+    3 H                    1.0000     0.05526615     0.57321467     0.00000000
+    4 O                    8.0000     0.05680361    -1.39527414     0.00000000
+    5 H                    1.0000    -0.41162577    -1.73298201    -0.76363838
+    6 H                    1.0000    -0.41162577    -1.73298201     0.76363838
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5393086628
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0300476264     0.1558977815     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+ 
+                        BSSE Correction to Energy Gradient
+                        ----------------------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    129.4
+   Time prior to 1st pass:    129.4
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545392
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601128448 -1.89D+02  5.08D-08  5.21D-12   129.7
+ d= 0,ls=0.0,diis     2   -152.8601128448 -6.91D-12  1.13D-08  6.23D-12   130.1
+
+
+         Total DFT energy =     -152.860112844834
+      One electron energy =     -282.494625543879
+           Coulomb energy =      111.694677079885
+    Exchange-Corr. energy =      -18.599473043591
+ Nuclear repulsion energy =       36.539308662751
+
+ Numeric. integr. density =       19.999999999487
+
+     Total iterative time =      0.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00420578 y =   0.06035558 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.720217985295          -0.642234121912           0.000000000000
+          -0.642234121912           8.253228639283           0.000000000000
+           0.000000000000           0.000000000000         284.578493270081
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122624   2.890957   0.000000    0.000022   0.000005   0.000000
+   2 H       1.543483   3.588232   0.000000    0.000004   0.000010   0.000000
+   3 H       0.104438   1.083219   0.000000   -0.000027   0.000088   0.000000
+   4 O       0.107343  -2.636686   0.000000    0.000031  -0.000057   0.000000
+   5 H      -0.777860  -3.274861  -1.443067   -0.000015  -0.000023   0.000012
+   6 H      -0.777860  -3.274861   1.443067   -0.000015  -0.000023  -0.000012
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06489001     1.52982867     0.00000000
+    2 H                    1.0000     0.81677606     1.89881069     0.00000000
+    3 H                    1.0000     0.05526615     0.57321467     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05680361    -1.39527414     0.00000000
+    2 H                    1.0000    -0.41162577    -1.73298201    -0.76363838
+    3 H                    1.0000    -0.41162577    -1.73298201     0.76363838
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    131.7
+   Time prior to 1st pass:    131.7
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545392
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054804
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264770986 -8.56D+01  7.41D-08  6.39D-11   131.8
+ d= 0,ls=0.0,diis     2    -76.4264770986  2.50D-12  4.11D-08  1.01D-10   131.9
+
+
+         Total DFT energy =      -76.426477098638
+      One electron energy =     -123.035461576758
+           Coulomb energy =       46.735142143423
+    Exchange-Corr. energy =       -9.292583411058
+ Nuclear repulsion energy =        9.166425745753
+
+ Numeric. integr. density =       10.000000013636
+
+     Total iterative time =      0.3s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01668740 y =   2.82881829 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.713943392671          -0.875704014192           0.000000000000
+          -0.875704014192           2.647469783403           0.000000000000
+           0.000000000000           0.000000000000           6.361413176074
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122624   2.890957   0.000000    0.000413   0.007890  -0.000000
+   2 H       1.543483   3.588232   0.000000   -0.001005   0.000011  -0.000000
+   3 H       0.104438   1.083219   0.000000    0.000592  -0.007901   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    132.4
+   Time prior to 1st pass:    132.4
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545392
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265920405 -8.56D+01  2.49D-08  5.08D-13   132.8
+ d= 0,ls=0.0,diis     2    -76.4265920405 -1.99D-13  6.72D-09  5.25D-14   133.2
+
+
+         Total DFT energy =      -76.426592040487
+      One electron energy =     -123.037242185911
+           Coulomb energy =       46.737163534525
+    Exchange-Corr. energy =       -9.292939134854
+ Nuclear repulsion energy =        9.166425745753
+
+ Numeric. integr. density =       10.000000014630
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01668740 y =   2.82881829 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.713943392671          -0.875704014192           0.000000000000
+          -0.875704014192           2.647469783403           0.000000000000
+           0.000000000000           0.000000000000           6.361413176074
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122624   2.890957   0.000000    0.000435   0.007875  -0.000000
+   2 H       1.543483   3.588232   0.000000   -0.001020   0.000018   0.000000
+   3 H       0.104438   1.083219   0.000000    0.000589  -0.007831  -0.000000
+   4 bqO     0.107343  -2.636686   0.000000   -0.000004  -0.000053   0.000000
+   5 bqH    -0.777860  -3.274861  -1.443067    0.000000  -0.000004   0.000001
+   6 bqH    -0.777860  -3.274861   1.443067    0.000000  -0.000004  -0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.77   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.77   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    134.9
+   Time prior to 1st pass:    134.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545392
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265300195 -8.56D+01  7.78D-08  2.76D-11   135.1
+ d= 0,ls=0.0,diis     2    -76.4265300195  8.38D-13  2.83D-08  4.39D-11   135.2
+
+
+         Total DFT energy =      -76.426530019507
+      One electron energy =     -123.077747281801
+           Coulomb energy =       46.756256615477
+    Exchange-Corr. energy =       -9.295088430167
+ Nuclear repulsion energy =        9.190049076984
+
+ Numeric. integr. density =       10.000000014521
+
+     Total iterative time =      0.2s
+
+
+
+ center of mass
+ --------------
+ x =   0.00827584 y =  -2.70810714 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.926513939609          -1.011236372530           0.000000000000
+          -1.011236372530           5.600147094693           0.000000000000
+           0.000000000000           0.000000000000           2.131707679805
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.107343  -2.636686   0.000000    0.000195   0.000141   0.000000
+   2 H      -0.777860  -3.274861  -1.443067   -0.000097  -0.000070  -0.001202
+   3 H      -0.777860  -3.274861   1.443067   -0.000097  -0.000070   0.001202
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    135.7
+   Time prior to 1st pass:    135.7
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545392
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266403894 -8.56D+01  1.14D-08  1.03D-13   136.1
+ d= 0,ls=0.0,diis     2    -76.4266403894 -1.42D-14  4.17D-09  1.11D-14   136.5
+
+
+         Total DFT energy =      -76.426640389435
+      One electron energy =     -123.079255049549
+           Coulomb energy =       46.757977085239
+    Exchange-Corr. energy =       -9.295411502110
+ Nuclear repulsion energy =        9.190049076984
+
+ Numeric. integr. density =       10.000000015118
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =   0.00827584 y =  -2.70810714 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.926513939609          -1.011236372530           0.000000000000
+          -1.011236372530           5.600147094693           0.000000000000
+           0.000000000000           0.000000000000           2.131707679805
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 bqO    -0.122624   2.890957   0.000000   -0.000002   0.000012   0.000000
+   2 bqH     1.543483   3.588232   0.000000    0.000010   0.000008   0.000000
+   3 bqH     0.104438   1.083219   0.000000   -0.000002   0.000021   0.000000
+   4 O       0.107343  -2.636686   0.000000    0.000185   0.000139   0.000000
+   5 H      -0.777860  -3.274861  -1.443067   -0.000096  -0.000090  -0.001194
+   6 H      -0.777860  -3.274861   1.443067   -0.000096  -0.000090   0.001194
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.78   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.79   |
+                 ----------------------------------------
+
+
+                         dft BSSE ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122624   2.890957   0.000000    0.000002   0.000009   0.000000
+   2 H       1.543483   3.588232   0.000000    0.000008  -0.000005  -0.000000
+   3 H       0.104438   1.083219   0.000000   -0.000022  -0.000004  -0.000000
+   4 O       0.107343  -2.636686   0.000000    0.000045  -0.000002   0.000000
+   5 H      -0.777860  -3.274861  -1.443067   -0.000017   0.000001   0.000003
+   6 H      -0.777860  -3.274861   1.443067   -0.000017   0.000001  -0.000003
+ 
+ 
+
+             BSSE error =       0.000225311777
+  Supermolecular energy =    -152.860112844834
+       Corrected energy =    -152.859887533056
+
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    3    -152.85988753 -5.8D-08  0.00002  0.00001  0.00134  0.00275    138.3
+                                              ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95576    0.00001
+    2 Stretch                  1     3                       0.96413    0.00000
+    3 Stretch                  3     4                       1.96849    0.00000
+    4 Stretch                  4     5                       0.95740    0.00001
+    5 Stretch                  4     6                       0.95740    0.00001
+    6 Bend                     1     3     4               172.88557    0.00002
+    7 Bend                     2     1     3               105.55039   -0.00001
+    8 Bend                     3     4     5               110.63123   -0.00001
+    9 Bend                     3     4     6               110.63123   -0.00001
+   10 Bend                     5     4     6               105.80613   -0.00001
+   11 Torsion                  1     3     4     5          58.45994   -0.00001
+   12 Torsion                  1     3     4     6         -58.45994    0.00001
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                              BSSE Energy Correction
+                              ----------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    138.5
+   Time prior to 1st pass:    138.5
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545392
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601123950 -1.89D+02  1.20D-05  3.78D-06   138.8
+ d= 0,ls=0.0,diis     2   -152.8601127867 -3.92D-07  5.22D-06  1.92D-07   139.2
+ d= 0,ls=0.0,diis     3   -152.8601127881 -1.39D-09  1.82D-06  2.22D-07   139.5
+ d= 0,ls=0.0,diis     4   -152.8601128062 -1.81D-08  4.86D-07  1.57D-09   139.8
+ d= 0,ls=0.0,diis     5   -152.8601128064 -2.04D-10  1.76D-07  1.31D-10   140.1
+
+
+         Total DFT energy =     -152.860112806405
+      One electron energy =     -282.494837503460
+           Coulomb energy =      111.694861820212
+    Exchange-Corr. energy =      -18.599486914820
+ Nuclear repulsion energy =       36.539349791664
+
+ Numeric. integr. density =       19.999999998711
+
+     Total iterative time =      1.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00450537 y =   0.06094516 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.724015018245          -0.690221527393           0.000000000000
+          -0.690221527393           8.249423141164           0.000000000000
+           0.000000000000           0.000000000000         284.578411780704
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06478911     1.53016541     0.00000000
+    2 H                    1.0000     0.81702790     1.89877669     0.00000000
+    3 H                    1.0000     0.05497299     0.57350698     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05632168    -1.39486102     0.00000000
+    2 H                    1.0000    -0.41141459    -1.73348609    -0.76364170
+    3 H                    1.0000    -0.41141459    -1.73348609     0.76364170
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    140.3
+   Time prior to 1st pass:    140.3
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545382
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054804
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264771337 -8.56D+01  3.96D-06  3.35D-07   140.5
+ d= 0,ls=0.0,diis     2    -76.4264771705 -3.68D-08  6.68D-07  4.71D-09   140.6
+ d= 0,ls=0.0,diis     3    -76.4264771713 -7.54D-10  1.92D-07  2.39D-10   140.7
+
+
+         Total DFT energy =      -76.426477171270
+      One electron energy =     -123.035493480394
+           Coulomb energy =       46.735129743322
+    Exchange-Corr. energy =       -9.292581939906
+ Nuclear repulsion energy =        9.166468505708
+
+ Numeric. integr. density =       10.000000013631
+
+     Total iterative time =      0.4s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01652244 y =   2.82941074 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.713166856670          -0.876120346437           0.000000000000
+          -0.876120346437           2.648185562732           0.000000000000
+           0.000000000000           0.000000000000           6.361352419402
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    140.8
+   Time prior to 1st pass:    140.8
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545382
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265920673 -8.56D+01  6.72D-06  4.52D-07   141.2
+ d= 0,ls=0.0,diis     2    -76.4265921121 -4.48D-08  1.63D-06  2.53D-08   141.6
+ d= 0,ls=0.0,diis     3    -76.4265921120  7.18D-11  6.13D-07  3.16D-08   141.9
+
+
+         Total DFT energy =      -76.426592112008
+      One electron energy =     -123.036948314473
+           Coulomb energy =       46.736780047769
+    Exchange-Corr. energy =       -9.292892351012
+ Nuclear repulsion energy =        9.166468505708
+
+ Numeric. integr. density =       10.000000014633
+
+     Total iterative time =      1.1s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01652244 y =   2.82941074 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.713166856670          -0.876120346437           0.000000000000
+          -0.876120346437           2.648185562732           0.000000000000
+           0.000000000000           0.000000000000           6.361352419402
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    142.1
+   Time prior to 1st pass:    142.1
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545382
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265296644 -8.56D+01  1.71D-05  3.33D-06   142.2
+ d= 0,ls=0.0,diis     2    -76.4265300072 -3.43D-07  2.09D-06  5.58D-08   142.3
+ d= 0,ls=0.0,diis     3    -76.4265300149 -7.69D-09  1.00D-06  2.10D-09   142.4
+ d= 0,ls=0.0,diis     4    -76.4265300152 -3.54D-10  3.31D-07  4.69D-10   142.5
+
+
+         Total DFT energy =      -76.426530015205
+      One electron energy =     -123.077971418624
+           Coulomb energy =       46.756384112570
+    Exchange-Corr. energy =       -9.295103427779
+ Nuclear repulsion energy =        9.190160718629
+
+ Numeric. integr. density =       10.000000014539
+
+     Total iterative time =      0.5s
+
+
+
+ center of mass
+ --------------
+ x =   0.00751171 y =  -2.70752042 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.930515932408          -1.012482535911           0.000000000000
+          -1.012482535911           5.596035766842           0.000000000000
+           0.000000000000           0.000000000000           2.131525320545
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    142.6
+   Time prior to 1st pass:    142.7
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545382
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266399437 -8.56D+01  1.15D-05  3.37D-06   143.1
+ d= 0,ls=0.0,diis     2    -76.4266402977 -3.54D-07  4.88D-06  1.50D-07   143.4
+ d= 0,ls=0.0,diis     3    -76.4266403004 -2.64D-09  1.62D-06  1.65D-07   143.8
+ d= 0,ls=0.0,diis     4    -76.4266403138 -1.34D-08  5.38D-07  1.44D-09   144.2
+ d= 0,ls=0.0,diis     5    -76.4266403140 -2.04D-10  2.00D-07  7.50D-11   144.5
+
+
+         Total DFT energy =      -76.426640313982
+      One electron energy =     -123.079457152978
+           Coulomb energy =       46.758079494452
+    Exchange-Corr. energy =       -9.295423374085
+ Nuclear repulsion energy =        9.190160718629
+
+ Numeric. integr. density =       10.000000015144
+
+     Total iterative time =      1.9s
+
+
+
+ center of mass
+ --------------
+ x =   0.00751171 y =  -2.70752042 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.930515932408          -1.012482535911           0.000000000000
+          -1.012482535911           5.596035766842           0.000000000000
+           0.000000000000           0.000000000000           2.131525320545
+
+             BSSE error =       0.000225239515
+  Supermolecular energy =    -152.860112806405
+       Corrected energy =    -152.859887566889
+
+ Line search: 
+     step= 1.00 grad=-3.8D-08 hess= 3.9D-09 energy=   -152.859888 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859888
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   4
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06478911     1.53016541     0.00000000
+    2 H                    1.0000     0.81702790     1.89877669     0.00000000
+    3 H                    1.0000     0.05497299     0.57350698     0.00000000
+    4 O                    8.0000     0.05632168    -1.39486102     0.00000000
+    5 H                    1.0000    -0.41141459    -1.73348609    -0.76364170
+    6 H                    1.0000    -0.41141459    -1.73348609     0.76364170
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5393497917
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0350879325     0.1658170444     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+ 
+                        BSSE Correction to Energy Gradient
+                        ----------------------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    144.8
+   Time prior to 1st pass:    144.8
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545382
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601128064 -1.89D+02  6.31D-08  3.56D-11   145.2
+ d= 0,ls=0.0,diis     2   -152.8601128064 -4.15D-11  2.68D-08  5.13D-11   145.5
+
+
+         Total DFT energy =     -152.860112806416
+      One electron energy =     -282.494837955787
+           Coulomb energy =      111.694862473019
+    Exchange-Corr. energy =      -18.599487115313
+ Nuclear repulsion energy =       36.539349791664
+
+ Numeric. integr. density =       19.999999998711
+
+     Total iterative time =      0.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00450537 y =   0.06094516 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.724015018245          -0.690221527393           0.000000000000
+          -0.690221527393           8.249423141164           0.000000000000
+           0.000000000000           0.000000000000         284.578411780704
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122434   2.891593   0.000000    0.000024   0.000002   0.000000
+   2 H       1.543959   3.588168   0.000000    0.000001   0.000007   0.000000
+   3 H       0.103884   1.083771   0.000000   -0.000023   0.000091   0.000000
+   4 O       0.106433  -2.635905   0.000000    0.000014  -0.000056   0.000000
+   5 H      -0.777461  -3.275814  -1.443074   -0.000008  -0.000022   0.000019
+   6 H      -0.777461  -3.275814   1.443074   -0.000008  -0.000022  -0.000019
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06478911     1.53016541     0.00000000
+    2 H                    1.0000     0.81702790     1.89877669     0.00000000
+    3 H                    1.0000     0.05497299     0.57350698     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05632168    -1.39486102     0.00000000
+    2 H                    1.0000    -0.41141459    -1.73348609    -0.76364170
+    3 H                    1.0000    -0.41141459    -1.73348609     0.76364170
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    147.2
+   Time prior to 1st pass:    147.2
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545382
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264771713 -8.56D+01  9.66D-08  1.05D-10   147.3
+ d= 0,ls=0.0,diis     2    -76.4264771713  3.55D-12  5.19D-08  1.57D-10   147.4
+
+
+         Total DFT energy =      -76.426477171288
+      One electron energy =     -123.035489294662
+           Coulomb energy =       46.735124976079
+    Exchange-Corr. energy =       -9.292581358413
+ Nuclear repulsion energy =        9.166468505708
+
+ Numeric. integr. density =       10.000000013631
+
+     Total iterative time =      0.2s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01652244 y =   2.82941074 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.713166856670          -0.876120346437           0.000000000000
+          -0.876120346437           2.648185562732           0.000000000000
+           0.000000000000           0.000000000000           6.361352419402
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122434   2.891593   0.000000    0.000419   0.007887  -0.000000
+   2 H       1.543959   3.588168   0.000000   -0.001009   0.000009  -0.000000
+   3 H       0.103884   1.083771   0.000000    0.000589  -0.007896   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    147.9
+   Time prior to 1st pass:    147.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545382
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265921146 -8.56D+01  1.29D-07  5.53D-11   148.3
+ d= 0,ls=0.0,diis     2    -76.4265921146 -4.39D-12  2.74D-08  5.31D-11   148.7
+
+
+         Total DFT energy =      -76.426592114572
+      One electron energy =     -123.037302004470
+           Coulomb energy =       46.737182897880
+    Exchange-Corr. energy =       -9.292941513689
+ Nuclear repulsion energy =        9.166468505708
+
+ Numeric. integr. density =       10.000000014633
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01652244 y =   2.82941074 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.713166856670          -0.876120346437           0.000000000000
+          -0.876120346437           2.648185562732           0.000000000000
+           0.000000000000           0.000000000000           6.361352419402
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122434   2.891593   0.000000    0.000442   0.007872  -0.000000
+   2 H       1.543959   3.588168   0.000000   -0.001023   0.000015   0.000000
+   3 H       0.103884   1.083771   0.000000    0.000586  -0.007826  -0.000000
+   4 bqO     0.106433  -2.635905   0.000000   -0.000004  -0.000053   0.000000
+   5 bqH    -0.777461  -3.275814  -1.443074    0.000000  -0.000004   0.000001
+   6 bqH    -0.777461  -3.275814   1.443074    0.000000  -0.000004  -0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.78   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.78   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    150.5
+   Time prior to 1st pass:    150.5
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545382
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265300152 -8.56D+01  1.74D-07  1.45D-10   150.6
+ d= 0,ls=0.0,diis     2    -76.4265300152  1.90D-12  6.42D-08  2.05D-10   150.7
+
+
+         Total DFT energy =      -76.426530015244
+      One electron energy =     -123.077965686071
+           Coulomb energy =       46.756377577320
+    Exchange-Corr. energy =       -9.295102625121
+ Nuclear repulsion energy =        9.190160718629
+
+ Numeric. integr. density =       10.000000014539
+
+     Total iterative time =      0.3s
+
+
+
+ center of mass
+ --------------
+ x =   0.00751171 y =  -2.70752042 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.930515932408          -1.012482535911           0.000000000000
+          -1.012482535911           5.596035766842           0.000000000000
+           0.000000000000           0.000000000000           2.131525320545
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.106433  -2.635905   0.000000    0.000179   0.000130   0.000000
+   2 H      -0.777461  -3.275814  -1.443074   -0.000090  -0.000065  -0.001195
+   3 H      -0.777461  -3.275814   1.443074   -0.000090  -0.000065   0.001195
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    151.2
+   Time prior to 1st pass:    151.2
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545382
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266403140 -8.56D+01  3.84D-08  9.56D-13   151.6
+ d= 0,ls=0.0,diis     2    -76.4266403140  9.95D-14  1.51D-08  1.30D-13   152.0
+
+
+         Total DFT energy =      -76.426640313995
+      One electron energy =     -123.079456276108
+           Coulomb energy =       46.758078454896
+    Exchange-Corr. energy =       -9.295423211411
+ Nuclear repulsion energy =        9.190160718629
+
+ Numeric. integr. density =       10.000000015144
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =   0.00751171 y =  -2.70752042 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.930515932408          -1.012482535911           0.000000000000
+          -1.012482535911           5.596035766842           0.000000000000
+           0.000000000000           0.000000000000           2.131525320545
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 bqO    -0.122434   2.891593   0.000000   -0.000002   0.000012   0.000000
+   2 bqH     1.543959   3.588168   0.000000    0.000010   0.000008   0.000000
+   3 bqH     0.103884   1.083771   0.000000   -0.000002   0.000021   0.000000
+   4 O       0.106433  -2.635905   0.000000    0.000169   0.000128   0.000000
+   5 H      -0.777461  -3.275814  -1.443074   -0.000088  -0.000084  -0.001187
+   6 H      -0.777461  -3.275814   1.443074   -0.000088  -0.000084   0.001187
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.78   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.78   |
+                 ----------------------------------------
+
+
+                         dft BSSE ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122434   2.891593   0.000000    0.000003   0.000005   0.000000
+   2 H       1.543959   3.588168   0.000000    0.000005  -0.000007  -0.000000
+   3 H       0.103884   1.083771   0.000000   -0.000017  -0.000000  -0.000000
+   4 O       0.106433  -2.635905   0.000000    0.000029  -0.000001   0.000000
+   5 H      -0.777461  -3.275814  -1.443074   -0.000010   0.000001   0.000010
+   6 H      -0.777461  -3.275814   1.443074   -0.000010   0.000001  -0.000010
+ 
+ 
+
+             BSSE error =       0.000225242035
+  Supermolecular energy =    -152.860112806416
+       Corrected energy =    -152.859887564381
+
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    4    -152.85988756 -3.1D-08  0.00001  0.00001  0.00052  0.00095    153.7
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95576    0.00000
+    2 Stretch                  1     3                       0.96413   -0.00000
+    3 Stretch                  3     4                       1.96837   -0.00000
+    4 Stretch                  4     5                       0.95739   -0.00000
+    5 Stretch                  4     6                       0.95739   -0.00000
+    6 Bend                     1     3     4               172.90364    0.00001
+    7 Bend                     2     1     3               105.54996   -0.00001
+    8 Bend                     3     4     5               110.69307   -0.00000
+    9 Bend                     3     4     6               110.69307   -0.00000
+   10 Bend                     5     4     6               105.80873   -0.00001
+   11 Torsion                  1     3     4     5          58.49957   -0.00001
+   12 Torsion                  1     3     4     6         -58.49957    0.00001
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                              BSSE Energy Correction
+                              ----------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    153.8
+   Time prior to 1st pass:    153.8
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545382
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601124247 -1.89D+02  1.42D-05  3.17D-06   154.2
+ d= 0,ls=0.0,diis     2   -152.8601127509 -3.26D-07  4.91D-06  1.52D-07   154.5
+ d= 0,ls=0.0,diis     3   -152.8601127524 -1.49D-09  1.87D-06  1.76D-07   154.8
+ d= 0,ls=0.0,diis     4   -152.8601127667 -1.43D-08  4.91D-07  9.21D-10   155.2
+ d= 0,ls=0.0,diis     5   -152.8601127668 -1.35D-10  1.42D-07  1.27D-10   155.5
+
+
+         Total DFT energy =     -152.860112766790
+      One electron energy =     -282.494957272346
+           Coulomb energy =      111.695071870810
+    Exchange-Corr. energy =      -18.599485437574
+ Nuclear repulsion energy =       36.539258072320
+
+ Numeric. integr. density =       19.999999999634
+
+     Total iterative time =      1.6s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00489033 y =   0.06127406 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.724505207574          -0.749413754981           0.000000000000
+          -0.749413754981           8.244661102668           0.000000000000
+           0.000000000000           0.000000000000         284.573394131888
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06469236     1.53030643     0.00000000
+    2 H                    1.0000     0.81697722     1.89927117     0.00000000
+    3 H                    1.0000     0.05537854     0.57368431     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05573531    -1.39458372     0.00000000
+    2 H                    1.0000    -0.41134722    -1.73403116    -0.76367562
+    3 H                    1.0000    -0.41134722    -1.73403116     0.76367562
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    155.7
+   Time prior to 1st pass:    155.7
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545382
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264770508 -8.56D+01  3.51D-06  2.57D-07   155.8
+ d= 0,ls=0.0,diis     2    -76.4264770790 -2.82D-08  6.01D-07  3.58D-09   155.9
+ d= 0,ls=0.0,diis     3    -76.4264770796 -5.72D-10  1.66D-07  1.93D-10   156.0
+
+
+         Total DFT energy =      -76.426477079600
+      One electron energy =     -123.035504424767
+           Coulomb energy =       46.735168078137
+    Exchange-Corr. energy =       -9.292585887869
+ Nuclear repulsion energy =        9.166445154899
+
+ Numeric. integr. density =       10.000000013636
+
+     Total iterative time =      0.4s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01632254 y =   2.82971844 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.713947393779          -0.875939306250           0.000000000000
+          -0.875939306250           2.647451294970           0.000000000000
+           0.000000000000           0.000000000000           6.361398688749
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    156.1
+   Time prior to 1st pass:    156.1
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545382
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265919721 -8.56D+01  9.20D-06  3.32D-07   156.6
+ d= 0,ls=0.0,diis     2    -76.4265920091 -3.70D-08  9.12D-07  5.43D-09   156.9
+ d= 0,ls=0.0,diis     3    -76.4265920098 -7.62D-10  1.94D-07  1.49D-09   157.3
+
+
+         Total DFT energy =      -76.426592009838
+      One electron energy =     -123.037360898231
+           Coulomb energy =       46.737275863915
+    Exchange-Corr. energy =       -9.292952130421
+ Nuclear repulsion energy =        9.166445154899
+
+ Numeric. integr. density =       10.000000014641
+
+     Total iterative time =      1.2s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01632254 y =   2.82971844 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.713947393779          -0.875939306250           0.000000000000
+          -0.875939306250           2.647451294970           0.000000000000
+           0.000000000000           0.000000000000           6.361398688749
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    157.4
+   Time prior to 1st pass:    157.4
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545372
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265295872 -8.56D+01  1.57D-05  2.78D-06   157.6
+ d= 0,ls=0.0,diis     2    -76.4265298736 -2.86D-07  1.92D-06  4.65D-08   157.7
+ d= 0,ls=0.0,diis     3    -76.4265298800 -6.43D-09  9.16D-07  1.54D-09   157.8
+ d= 0,ls=0.0,diis     4    -76.4265298803 -2.96D-10  3.45D-07  1.91D-10   157.9
+
+
+         Total DFT energy =      -76.426529880323
+      One electron energy =     -123.077926643941
+           Coulomb energy =       46.756340131405
+    Exchange-Corr. energy =       -9.295096932507
+ Nuclear repulsion energy =        9.190153564720
+
+ Numeric. integr. density =       10.000000014545
+
+     Total iterative time =      0.5s
+
+
+
+ center of mass
+ --------------
+ x =   0.00654188 y =  -2.70717032 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.934453408873          -1.013522822248           0.000000000000
+          -1.013522822248           5.592502010561           0.000000000000
+           0.000000000000           0.000000000000           2.131183241079
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    158.0
+   Time prior to 1st pass:    158.0
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545372
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266398028 -8.56D+01  1.28D-05  2.86D-06   158.4
+ d= 0,ls=0.0,diis     2    -76.4266400988 -2.96D-07  4.81D-06  1.51D-07   158.8
+ d= 0,ls=0.0,diis     3    -76.4266401000 -1.18D-09  1.66D-06  1.76D-07   159.2
+ d= 0,ls=0.0,diis     4    -76.4266401143 -1.43D-08  4.78D-07  8.64D-10   159.6
+ d= 0,ls=0.0,diis     5    -76.4266401144 -1.42D-10  1.70D-07  5.71D-11   159.9
+
+
+         Total DFT energy =      -76.426640114404
+      One electron energy =     -123.079457890832
+           Coulomb energy =       46.758087262262
+    Exchange-Corr. energy =       -9.295423050554
+ Nuclear repulsion energy =        9.190153564720
+
+ Numeric. integr. density =       10.000000015179
+
+     Total iterative time =      1.9s
+
+
+
+ center of mass
+ --------------
+ x =   0.00654188 y =  -2.70717032 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.934453408873          -1.013522822248           0.000000000000
+          -1.013522822248           5.592502010561           0.000000000000
+           0.000000000000           0.000000000000           2.131183241079
+
+             BSSE error =       0.000225164319
+  Supermolecular energy =    -152.860112766790
+       Corrected energy =    -152.859887602471
+
+ Line search: 
+     step= 1.00 grad=-5.6D-08 hess= 1.8D-08 energy=   -152.859888 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859888
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   5
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06469236     1.53030643     0.00000000
+    2 H                    1.0000     0.81697722     1.89927117     0.00000000
+    3 H                    1.0000     0.05537854     0.57368431     0.00000000
+    4 O                    8.0000     0.05573531    -1.39458372     0.00000000
+    5 H                    1.0000    -0.41134722    -1.73403116    -0.76367562
+    6 H                    1.0000    -0.41134722    -1.73403116     0.76367562
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5392580723
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0415646859     0.1713506175     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+ 
+                        BSSE Correction to Energy Gradient
+                        ----------------------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    160.2
+   Time prior to 1st pass:    160.2
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545372
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601127668 -1.89D+02  6.62D-08  2.96D-11   160.6
+ d= 0,ls=0.0,diis     2   -152.8601127668  3.57D-11  2.23D-08  4.30D-11   160.9
+
+
+         Total DFT energy =     -152.860112766802
+      One electron energy =     -282.494959016965
+           Coulomb energy =      111.695074129399
+    Exchange-Corr. energy =      -18.599485951556
+ Nuclear repulsion energy =       36.539258072320
+
+ Numeric. integr. density =       19.999999999634
+
+     Total iterative time =      0.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00489033 y =   0.06127406 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.724505207574          -0.749413754981           0.000000000000
+          -0.749413754981           8.244661102668           0.000000000000
+           0.000000000000           0.000000000000         284.573394131888
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122251   2.891860   0.000000    0.000018   0.000001   0.000000
+   2 H       1.543863   3.589102   0.000000    0.000001   0.000011   0.000000
+   3 H       0.104650   1.084106   0.000000   -0.000011   0.000088   0.000000
+   4 O       0.105324  -2.635381   0.000000   -0.000002  -0.000048   0.000000
+   5 H      -0.777334  -3.276844  -1.443138   -0.000003  -0.000026   0.000010
+   6 H      -0.777334  -3.276844   1.443138   -0.000003  -0.000026  -0.000010
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06469236     1.53030643     0.00000000
+    2 H                    1.0000     0.81697722     1.89927117     0.00000000
+    3 H                    1.0000     0.05537854     0.57368431     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05573531    -1.39458372     0.00000000
+    2 H                    1.0000    -0.41134722    -1.73403116    -0.76367562
+    3 H                    1.0000    -0.41134722    -1.73403116     0.76367562
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    162.6
+   Time prior to 1st pass:    162.6
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545372
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264770796 -8.56D+01  9.21D-08  9.03D-11   162.7
+ d= 0,ls=0.0,diis     2    -76.4264770796  3.78D-12  4.81D-08  1.38D-10   162.8
+
+
+         Total DFT energy =      -76.426477079613
+      One electron energy =     -123.035508325153
+           Coulomb energy =       46.735172511139
+    Exchange-Corr. energy =       -9.292586420498
+ Nuclear repulsion energy =        9.166445154899
+
+ Numeric. integr. density =       10.000000013636
+
+     Total iterative time =      0.3s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01632254 y =   2.82971844 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.713947393779          -0.875939306250           0.000000000000
+          -0.875939306250           2.647451294970           0.000000000000
+           0.000000000000           0.000000000000           6.361398688749
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122251   2.891860   0.000000    0.000423   0.007885  -0.000000
+   2 H       1.543863   3.589102   0.000000   -0.001009   0.000016  -0.000000
+   3 H       0.104650   1.084106   0.000000    0.000586  -0.007901   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    163.3
+   Time prior to 1st pass:    163.3
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545372
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265920099 -8.56D+01  2.00D-07  3.55D-10   163.8
+ d= 0,ls=0.0,diis     2    -76.4265920099  1.49D-11  8.46D-08  5.70D-10   164.1
+
+
+         Total DFT energy =      -76.426592009929
+      One electron energy =     -123.037334855338
+           Coulomb energy =       46.737246247714
+    Exchange-Corr. energy =       -9.292948557205
+ Nuclear repulsion energy =        9.166445154899
+
+ Numeric. integr. density =       10.000000014641
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01632254 y =   2.82971844 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.713947393779          -0.875939306250           0.000000000000
+          -0.875939306250           2.647451294970           0.000000000000
+           0.000000000000           0.000000000000           6.361398688749
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+             O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+             O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122251   2.891860   0.000000    0.000446   0.007870  -0.000000
+   2 H       1.543863   3.589102   0.000000   -0.001024   0.000023   0.000000
+   3 H       0.104650   1.084106   0.000000    0.000582  -0.007831  -0.000000
+   4 bqO     0.105324  -2.635381   0.000000   -0.000004  -0.000053   0.000000
+   5 bqH    -0.777334  -3.276844  -1.443138    0.000000  -0.000004   0.000001
+   6 bqH    -0.777334  -3.276844   1.443138    0.000000  -0.000004  -0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.78   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.78   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    166.0
+   Time prior to 1st pass:    166.0
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545372
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265298803 -8.56D+01  1.07D-07  4.34D-11   166.1
+ d= 0,ls=0.0,diis     2    -76.4265298803  1.02D-12  3.60D-08  6.47D-11   166.2
+
+
+         Total DFT energy =      -76.426529880348
+      One electron energy =     -123.077922186366
+           Coulomb energy =       46.756335047067
+    Exchange-Corr. energy =       -9.295096305768
+ Nuclear repulsion energy =        9.190153564720
+
+ Numeric. integr. density =       10.000000014545
+
+     Total iterative time =      0.2s
+
+
+
+ center of mass
+ --------------
+ x =   0.00654188 y =  -2.70717032 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.934453408873          -1.013522822248           0.000000000000
+          -1.013522822248           5.592502010561           0.000000000000
+           0.000000000000           0.000000000000           2.131183241079
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.105324  -2.635381   0.000000    0.000168   0.000122   0.000000
+   2 H      -0.777334  -3.276844  -1.443138   -0.000084  -0.000061  -0.001203
+   3 H      -0.777334  -3.276844   1.443138   -0.000084  -0.000061   0.001203
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    166.7
+   Time prior to 1st pass:    166.7
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545372
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266401144 -8.56D+01  3.67D-08  8.63D-13   167.1
+ d= 0,ls=0.0,diis     2    -76.4266401144 -5.40D-13  1.55D-08  1.11D-13   167.5
+
+
+         Total DFT energy =      -76.426640114414
+      One electron energy =     -123.079457434172
+           Coulomb energy =       46.758086719442
+    Exchange-Corr. energy =       -9.295422964404
+ Nuclear repulsion energy =        9.190153564720
+
+ Numeric. integr. density =       10.000000015179
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =   0.00654188 y =  -2.70717032 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.934453408873          -1.013522822248           0.000000000000
+          -1.013522822248           5.592502010561           0.000000000000
+           0.000000000000           0.000000000000           2.131183241079
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 bqO    -0.122251   2.891860   0.000000   -0.000002   0.000012   0.000000
+   2 bqH     1.543863   3.589102   0.000000    0.000010   0.000008   0.000000
+   3 bqH     0.104650   1.084106   0.000000   -0.000002   0.000021   0.000000
+   4 O       0.105324  -2.635381   0.000000    0.000158   0.000121   0.000000
+   5 H      -0.777334  -3.276844  -1.443138   -0.000082  -0.000081  -0.001195
+   6 H      -0.777334  -3.276844   1.443138   -0.000082  -0.000081   0.001195
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.79   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.79   |
+                 ----------------------------------------
+
+
+                         dft BSSE ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122251   2.891860   0.000000   -0.000002   0.000004   0.000000
+   2 H       1.543863   3.589102   0.000000    0.000006  -0.000003  -0.000000
+   3 H       0.104650   1.084106   0.000000   -0.000005  -0.000004  -0.000000
+   4 O       0.105324  -2.635381   0.000000    0.000013   0.000007   0.000000
+   5 H      -0.777334  -3.276844  -1.443138   -0.000005  -0.000002   0.000001
+   6 H      -0.777334  -3.276844   1.443138   -0.000005  -0.000002  -0.000001
+ 
+ 
+
+             BSSE error =       0.000225164382
+  Supermolecular energy =    -152.860112766802
+       Corrected energy =    -152.859887602420
+
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    5    -152.85988760 -3.8D-08  0.00001  0.00000  0.00055  0.00111    169.2
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95576    0.00000
+    2 Stretch                  1     3                       0.96413    0.00000
+    3 Stretch                  3     4                       1.96827   -0.00000
+    4 Stretch                  4     5                       0.95739    0.00000
+    5 Stretch                  4     6                       0.95739    0.00000
+    6 Bend                     1     3     4               172.85629    0.00001
+    7 Bend                     2     1     3               105.55444   -0.00000
+    8 Bend                     3     4     5               110.76081    0.00000
+    9 Bend                     3     4     6               110.76081    0.00000
+   10 Bend                     5     4     6               105.81560   -0.00000
+   11 Torsion                  1     3     4     5          58.54567   -0.00000
+   12 Torsion                  1     3     4     6         -58.54567    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                              BSSE Energy Correction
+                              ----------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    169.3
+   Time prior to 1st pass:    169.4
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545372
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601126026 -1.89D+02  1.10D-05  1.43D-06   169.7
+ d= 0,ls=0.0,diis     2   -152.8601127682 -1.66D-07  2.18D-06  4.45D-08   170.0
+ d= 0,ls=0.0,diis     3   -152.8601127697 -1.46D-09  6.81D-07  4.69D-08   170.4
+ d= 0,ls=0.0,diis     4   -152.8601127735 -3.81D-09  2.91D-07  6.42D-10   170.7
+ d= 0,ls=0.0,diis     5   -152.8601127736 -6.68D-11  8.70D-08  2.10D-11   171.0
+
+
+         Total DFT energy =     -152.860112773577
+      One electron energy =     -282.495479655125
+           Coulomb energy =      111.695368449422
+    Exchange-Corr. energy =      -18.599499765892
+ Nuclear repulsion energy =       36.539498198017
+
+ Numeric. integr. density =       19.999999999724
+
+     Total iterative time =      1.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00493342 y =   0.06097479 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.719146021856          -0.754377908947           0.000000000000
+          -0.754377908947           8.243898061640           0.000000000000
+           0.000000000000           0.000000000000         284.567136181943
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06470506     1.53008922     0.00000000
+    2 H                    1.0000     0.81667336     1.89973211     0.00000000
+    3 H                    1.0000     0.05603495     0.57355680     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05569320    -1.39474714     0.00000000
+    2 H                    1.0000    -0.41149609    -1.73400756    -0.76368180
+    3 H                    1.0000    -0.41149609    -1.73400756     0.76368180
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    171.2
+   Time prior to 1st pass:    171.2
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545372
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264769778 -8.56D+01  7.05D-06  1.06D-06   171.3
+ d= 0,ls=0.0,diis     2    -76.4264770940 -1.16D-07  1.18D-06  1.47D-08   171.4
+ d= 0,ls=0.0,diis     3    -76.4264770964 -2.39D-09  3.29D-07  4.24D-10   171.6
+ d= 0,ls=0.0,diis     4    -76.4264770964 -6.36D-11  6.57D-08  4.94D-11   171.7
+
+
+         Total DFT energy =      -76.426477096422
+      One electron energy =     -123.035582545795
+           Coulomb energy =       46.735202035355
+    Exchange-Corr. energy =       -9.292589299383
+ Nuclear repulsion energy =        9.166492713401
+
+ Numeric. integr. density =       10.000000013627
+
+     Total iterative time =      0.5s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01630658 y =   2.82938918 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.715314116533          -0.875328912375           0.000000000000
+          -0.875328912375           2.646031252835           0.000000000000
+           0.000000000000           0.000000000000           6.361345369368
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    171.8
+   Time prior to 1st pass:    171.8
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545372
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265918826 -8.56D+01  7.30D-06  1.21D-06   172.2
+ d= 0,ls=0.0,diis     2    -76.4265920081 -1.25D-07  2.02D-06  3.95D-08   172.6
+ d= 0,ls=0.0,diis     3    -76.4265920092 -1.12D-09  7.57D-07  4.31D-08   173.0
+ d= 0,ls=0.0,diis     4    -76.4265920127 -3.49D-09  2.12D-07  3.63D-10   173.3
+ d= 0,ls=0.0,diis     5    -76.4265920127 -4.15D-11  4.53D-08  1.53D-11   173.7
+
+
+         Total DFT energy =      -76.426592012742
+      One electron energy =     -123.037379729614
+           Coulomb energy =       46.737242420626
+    Exchange-Corr. energy =       -9.292947417154
+ Nuclear repulsion energy =        9.166492713401
+
+ Numeric. integr. density =       10.000000014642
+
+     Total iterative time =      1.9s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01630658 y =   2.82938918 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.715314116533          -0.875328912375           0.000000000000
+          -0.875328912375           2.646031252835           0.000000000000
+           0.000000000000           0.000000000000           6.361345369368
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    173.8
+   Time prior to 1st pass:    173.8
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545362
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265298489 -8.56D+01  3.21D-06  1.17D-07   174.0
+ d= 0,ls=0.0,diis     2    -76.4265298609 -1.20D-08  4.01D-07  2.03D-09   174.1
+ d= 0,ls=0.0,diis     3    -76.4265298612 -2.62D-10  1.90D-07  2.20D-10   174.2
+
+
+         Total DFT energy =      -76.426529861206
+      One electron energy =     -123.078064585456
+           Coulomb energy =       46.756402283162
+    Exchange-Corr. energy =       -9.295103972610
+ Nuclear repulsion energy =        9.190236413698
+
+ Numeric. integr. density =       10.000000014547
+
+     Total iterative time =      0.4s
+
+
+
+ center of mass
+ --------------
+ x =   0.00643973 y =  -2.70743960 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.933709861835          -1.013195965185           0.000000000000
+          -1.013195965185           5.593207523921           0.000000000000
+           0.000000000000           0.000000000000           2.131009484203
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    174.3
+   Time prior to 1st pass:    174.3
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545362
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266400636 -8.56D+01  7.12D-06  2.18D-07   174.7
+ d= 0,ls=0.0,diis     2    -76.4266401076 -4.40D-08  1.00D-06  5.58D-09   175.1
+ d= 0,ls=0.0,diis     3    -76.4266401084 -7.54D-10  2.69D-07  3.27D-09   175.5
+
+
+         Total DFT energy =      -76.426640108396
+      One electron energy =     -123.079492448598
+           Coulomb energy =       46.758031615735
+    Exchange-Corr. energy =       -9.295415689231
+ Nuclear repulsion energy =        9.190236413698
+
+ Numeric. integr. density =       10.000000015181
+
+     Total iterative time =      1.1s
+
+
+
+ center of mass
+ --------------
+ x =   0.00643973 y =  -2.70743960 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.933709861835          -1.013195965185           0.000000000000
+          -1.013195965185           5.593207523921           0.000000000000
+           0.000000000000           0.000000000000           2.131009484203
+
+             BSSE error =       0.000225163511
+  Supermolecular energy =    -152.860112773577
+       Corrected energy =    -152.859887610067
+
+ Line search: 
+     step= 1.00 grad=-1.3D-08 hess= 5.5D-09 energy=   -152.859888 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859888
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   6
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06470506     1.53008922     0.00000000
+    2 H                    1.0000     0.81667336     1.89973211     0.00000000
+    3 H                    1.0000     0.05603495     0.57355680     0.00000000
+    4 O                    8.0000     0.05569320    -1.39474714     0.00000000
+    5 H                    1.0000    -0.41149609    -1.73400756    -0.76368180
+    6 H                    1.0000    -0.41149609    -1.73400756     0.76368180
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5394981980
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0422897000     0.1663155815     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+ 
+                        BSSE Correction to Energy Gradient
+                        ----------------------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    175.7
+   Time prior to 1st pass:    175.7
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545362
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601127735 -1.89D+02  3.22D-08  2.33D-12   176.1
+ d= 0,ls=0.0,diis     2   -152.8601127736 -4.65D-11  7.21D-09  3.20D-12   176.4
+
+
+         Total DFT energy =     -152.860112773580
+      One electron energy =     -282.495478546779
+           Coulomb energy =      111.695367247067
+    Exchange-Corr. energy =      -18.599499671885
+ Nuclear repulsion energy =       36.539498198017
+
+ Numeric. integr. density =       19.999999999724
+
+     Total iterative time =      0.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00493342 y =   0.06097479 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.719146021856          -0.754377908947           0.000000000000
+          -0.754377908947           8.243898061640           0.000000000000
+           0.000000000000           0.000000000000         284.567136181943
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122275   2.891449   0.000000    0.000022  -0.000004   0.000000
+   2 H       1.543289   3.589973   0.000000   -0.000005   0.000012   0.000000
+   3 H       0.105891   1.083865   0.000000   -0.000006   0.000094   0.000000
+   4 O       0.105245  -2.635690   0.000000   -0.000019  -0.000056   0.000000
+   5 H      -0.777615  -3.276799  -1.443149    0.000003  -0.000022   0.000015
+   6 H      -0.777615  -3.276799   1.443149    0.000003  -0.000022  -0.000015
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06470506     1.53008922     0.00000000
+    2 H                    1.0000     0.81667336     1.89973211     0.00000000
+    3 H                    1.0000     0.05603495     0.57355680     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05569320    -1.39474714     0.00000000
+    2 H                    1.0000    -0.41149609    -1.73400756    -0.76368180
+    3 H                    1.0000    -0.41149609    -1.73400756     0.76368180
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    178.0
+   Time prior to 1st pass:    178.0
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545362
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264770964 -8.56D+01  2.31D-08  5.58D-12   178.1
+ d= 0,ls=0.0,diis     2    -76.4264770964  3.27D-13  1.21D-08  8.80D-12   178.3
+
+
+         Total DFT energy =      -76.426477096426
+      One electron energy =     -123.035583363177
+           Coulomb energy =       46.735202956684
+    Exchange-Corr. energy =       -9.292589403334
+ Nuclear repulsion energy =        9.166492713401
+
+ Numeric. integr. density =       10.000000013627
+
+     Total iterative time =      0.2s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01630658 y =   2.82938918 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.715314116533          -0.875328912375           0.000000000000
+          -0.875328912375           2.646031252835           0.000000000000
+           0.000000000000           0.000000000000           6.361345369368
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122275   2.891449   0.000000    0.000431   0.007879  -0.000000
+   2 H       1.543289   3.589973   0.000000   -0.001016   0.000019  -0.000000
+   3 H       0.105891   1.083865   0.000000    0.000585  -0.007898   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    178.7
+   Time prior to 1st pass:    178.7
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545362
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265920127 -8.56D+01  1.11D-08  9.57D-14   179.2
+ d= 0,ls=0.0,diis     2    -76.4265920127  2.70D-13  3.08D-09  9.67D-15   179.5
+
+
+         Total DFT energy =      -76.426592012744
+      One electron energy =     -123.037378519043
+           Coulomb energy =       46.737241020355
+    Exchange-Corr. energy =       -9.292947227456
+ Nuclear repulsion energy =        9.166492713401
+
+ Numeric. integr. density =       10.000000014642
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01630658 y =   2.82938918 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.715314116533          -0.875328912375           0.000000000000
+          -0.875328912375           2.646031252835           0.000000000000
+           0.000000000000           0.000000000000           6.361345369368
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122275   2.891449   0.000000    0.000453   0.007864  -0.000000
+   2 H       1.543289   3.589973   0.000000   -0.001030   0.000025   0.000000
+   3 H       0.105891   1.083865   0.000000    0.000581  -0.007828  -0.000000
+   4 bqO     0.105245  -2.635690   0.000000   -0.000004  -0.000053   0.000000
+   5 bqH    -0.777615  -3.276799  -1.443149    0.000000  -0.000004   0.000001
+   6 bqH    -0.777615  -3.276799   1.443149    0.000000  -0.000004  -0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.77   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.77   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    181.3
+   Time prior to 1st pass:    181.3
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545362
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265298612 -8.56D+01  1.17D-07  1.03D-10   181.4
+ d= 0,ls=0.0,diis     2    -76.4265298612  4.43D-12  5.33D-08  1.62D-10   181.6
+
+
+         Total DFT energy =      -76.426529861218
+      One electron energy =     -123.078064482808
+           Coulomb energy =       46.756402164546
+    Exchange-Corr. energy =       -9.295103956654
+ Nuclear repulsion energy =        9.190236413698
+
+ Numeric. integr. density =       10.000000014547
+
+     Total iterative time =      0.3s
+
+
+
+ center of mass
+ --------------
+ x =   0.00643973 y =  -2.70743960 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.933709861835          -1.013195965185           0.000000000000
+          -1.013195965185           5.593207523921           0.000000000000
+           0.000000000000           0.000000000000           2.131009484203
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.105245  -2.635690   0.000000    0.000155   0.000113   0.000000
+   2 H      -0.777615  -3.276799  -1.443149   -0.000078  -0.000056  -0.001198
+   3 H      -0.777615  -3.276799   1.443149   -0.000078  -0.000056   0.001198
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    182.0
+   Time prior to 1st pass:    182.0
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545362
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266401087 -8.56D+01  2.33D-07  2.62D-10   182.5
+ d= 0,ls=0.0,diis     2    -76.4266401087  5.09D-12  7.22D-08  3.95D-10   182.8
+
+
+         Total DFT energy =      -76.426640108651
+      One electron energy =     -123.079568467458
+           Coulomb energy =       46.758118217989
+    Exchange-Corr. energy =       -9.295426272880
+ Nuclear repulsion energy =        9.190236413698
+
+ Numeric. integr. density =       10.000000015181
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =   0.00643973 y =  -2.70743960 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.933709861835          -1.013195965185           0.000000000000
+          -1.013195965185           5.593207523921           0.000000000000
+           0.000000000000           0.000000000000           2.131009484203
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 bqO    -0.122275   2.891449   0.000000   -0.000002   0.000012   0.000000
+   2 bqH     1.543289   3.589973   0.000000    0.000010   0.000008   0.000000
+   3 bqH     0.105891   1.083865   0.000000   -0.000002   0.000021   0.000000
+   4 O       0.105245  -2.635690   0.000000    0.000145   0.000111   0.000000
+   5 H      -0.777615  -3.276799  -1.443149   -0.000076  -0.000076  -0.001190
+   6 H      -0.777615  -3.276799   1.443149   -0.000076  -0.000076   0.001190
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.79   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.79   |
+                 ----------------------------------------
+
+
+                         dft BSSE ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122275   2.891449   0.000000    0.000002  -0.000001   0.000000
+   2 H       1.543289   3.589973   0.000000   -0.000001  -0.000003  -0.000000
+   3 H       0.105891   1.083865   0.000000    0.000000   0.000002  -0.000000
+   4 O       0.105245  -2.635690   0.000000   -0.000004  -0.000001   0.000000
+   5 H      -0.777615  -3.276799  -1.443149    0.000001   0.000001   0.000005
+   6 H      -0.777615  -3.276799   1.443149    0.000001   0.000001  -0.000005
+ 
+ 
+
+             BSSE error =       0.000225163749
+  Supermolecular energy =    -152.860112773580
+       Corrected energy =    -152.859887609831
+
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    6    -152.85988761 -7.4D-09  0.00001  0.00000  0.00042  0.00124    184.5
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575   -0.00000
+    2 Stretch                  1     3                       0.96412   -0.00000
+    3 Stretch                  3     4                       1.96830   -0.00000
+    4 Stretch                  4     5                       0.95738   -0.00001
+    5 Stretch                  4     6                       0.95738   -0.00001
+    6 Bend                     1     3     4               172.79584    0.00000
+    7 Bend                     2     1     3               105.55856   -0.00000
+    8 Bend                     3     4     5               110.75966    0.00000
+    9 Bend                     3     4     6               110.75966    0.00000
+   10 Bend                     5     4     6               105.81830   -0.00000
+   11 Torsion                  1     3     4     5          58.54663   -0.00000
+   12 Torsion                  1     3     4     6         -58.54663    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                              BSSE Energy Correction
+                              ----------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    184.7
+   Time prior to 1st pass:    184.7
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545362
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601127447 -1.89D+02  4.28D-06  3.41D-07   185.1
+ d= 0,ls=0.0,diis     2   -152.8601127823 -3.77D-08  1.26D-06  1.38D-08   185.4
+ d= 0,ls=0.0,diis     3   -152.8601127826 -2.22D-10  4.17D-07  1.56D-08   185.7
+
+
+         Total DFT energy =     -152.860112782563
+      One electron energy =     -282.495291284427
+           Coulomb energy =      111.695269768375
+    Exchange-Corr. energy =      -18.599488668503
+ Nuclear repulsion energy =       36.539397401992
+
+ Numeric. integr. density =       19.999999997583
+
+     Total iterative time =      1.0s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00489545 y =   0.06079526 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.718312538439          -0.747996722005           0.000000000000
+          -0.747996722005           8.244411856785           0.000000000000
+           0.000000000000           0.000000000000         284.566620962115
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06472445     1.52997656     0.00000000
+    2 H                    1.0000     0.81654904     1.89987733     0.00000000
+    3 H                    1.0000     0.05626797     0.57347207     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05576088    -1.39486282     0.00000000
+    2 H                    1.0000    -0.41157458    -1.73392363    -0.76369069
+    3 H                    1.0000    -0.41157458    -1.73392363     0.76369069
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    185.9
+   Time prior to 1st pass:    185.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545362
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264770053 -8.56D+01  2.66D-06  1.50D-07   186.1
+ d= 0,ls=0.0,diis     2    -76.4264770217 -1.65D-08  4.54D-07  2.12D-09   186.2
+ d= 0,ls=0.0,diis     3    -76.4264770221 -3.35D-10  1.31D-07  1.43D-10   186.3
+
+
+         Total DFT energy =      -76.426477022078
+      One electron energy =     -123.035535187208
+           Coulomb energy =       46.735189757009
+    Exchange-Corr. energy =       -9.292587566367
+ Nuclear repulsion energy =        9.166455974487
+
+ Numeric. integr. density =       10.000000013629
+
+     Total iterative time =      0.4s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01632762 y =   2.82920650 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.715875716916          -0.875110204571           0.000000000000
+          -0.875110204571           2.645525607853           0.000000000000
+           0.000000000000           0.000000000000           6.361401324769
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    186.4
+   Time prior to 1st pass:    186.4
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545362
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265919154 -8.56D+01  2.61D-06  1.75D-07   186.8
+ d= 0,ls=0.0,diis     2    -76.4265919333 -1.79D-08  8.83D-07  7.44D-09   187.2
+ d= 0,ls=0.0,diis     3    -76.4265919333 -6.72D-11  3.36D-07  9.03D-09   187.6
+
+
+         Total DFT energy =      -76.426591933339
+      One electron energy =     -123.037513596269
+           Coulomb energy =       46.737436537532
+    Exchange-Corr. energy =       -9.292970849089
+ Nuclear repulsion energy =        9.166455974487
+
+ Numeric. integr. density =       10.000000014643
+
+     Total iterative time =      1.2s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01632762 y =   2.82920650 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.715875716916          -0.875110204571           0.000000000000
+          -0.875110204571           2.645525607853           0.000000000000
+           0.000000000000           0.000000000000           6.361401324769
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    187.7
+   Time prior to 1st pass:    187.7
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545352
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054804
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265298041 -8.56D+01  3.69D-06  1.55D-07   187.8
+ d= 0,ls=0.0,diis     2    -76.4265298200 -1.59D-08  4.67D-07  2.69D-09   187.9
+ d= 0,ls=0.0,diis     3    -76.4265298204 -3.51D-10  2.19D-07  2.79D-10   188.1
+
+
+         Total DFT energy =      -76.426529820396
+      One electron energy =     -123.077988407322
+           Coulomb energy =       46.756401378855
+    Exchange-Corr. energy =       -9.295103835775
+ Nuclear repulsion energy =        9.190161043846
+
+ Numeric. integr. density =       10.000000014546
+
+     Total iterative time =      0.4s
+
+
+
+ center of mass
+ --------------
+ x =   0.00653671 y =  -2.70761598 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.932942126556          -1.012916668164           0.000000000000
+          -1.012916668164           5.594178489583           0.000000000000
+           0.000000000000           0.000000000000           2.131017183030
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    188.2
+   Time prior to 1st pass:    188.2
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545352
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266400617 -8.56D+01  3.16D-06  1.67D-07   188.6
+ d= 0,ls=0.0,diis     2    -76.4266400822 -2.05D-08  9.40D-07  5.38D-09   189.0
+ d= 0,ls=0.0,diis     3    -76.4266400825 -2.96D-10  2.88D-07  4.68D-09   189.4
+
+
+         Total DFT energy =      -76.426640082518
+      One electron energy =     -123.079337336066
+           Coulomb energy =       46.757940846176
+    Exchange-Corr. energy =       -9.295404636474
+ Nuclear repulsion energy =        9.190161043846
+
+ Numeric. integr. density =       10.000000015178
+
+     Total iterative time =      1.2s
+
+
+
+ center of mass
+ --------------
+ x =   0.00653671 y =  -2.70761598 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.932942126556          -1.012916668164           0.000000000000
+          -1.012916668164           5.594178489583           0.000000000000
+           0.000000000000           0.000000000000           2.131017183030
+
+             BSSE error =       0.000225173382
+  Supermolecular energy =    -152.860112782563
+       Corrected energy =    -152.859887609181
+
+ Line search: 
+     step= 1.00 grad=-1.3D-09 hess= 2.0D-09 energy=   -152.859888 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859888
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   7
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06472445     1.52997656     0.00000000
+    2 H                    1.0000     0.81654904     1.89987733     0.00000000
+    3 H                    1.0000     0.05626797     0.57347207     0.00000000
+    4 O                    8.0000     0.05576088    -1.39486282     0.00000000
+    5 H                    1.0000    -0.41157458    -1.73392363    -0.76369069
+    6 H                    1.0000    -0.41157458    -1.73392363     0.76369069
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5393974020
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0416508952     0.1632951238     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+ 
+                        BSSE Correction to Energy Gradient
+                        ----------------------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    189.6
+   Time prior to 1st pass:    189.6
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545352
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601127838 -1.89D+02  1.85D-07  1.60D-10   190.0
+ d= 0,ls=0.0,diis     2   -152.8601127838 -1.50D-11  4.40D-08  2.22D-10   190.3
+
+
+         Total DFT energy =     -152.860112783837
+      One electron energy =     -282.495298123872
+           Coulomb energy =      111.695276377495
+    Exchange-Corr. energy =      -18.599488439452
+ Nuclear repulsion energy =       36.539397401992
+
+ Numeric. integr. density =       19.999999997583
+
+     Total iterative time =      0.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00489545 y =   0.06079526 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.718312538439          -0.747996722005           0.000000000000
+          -0.747996722005           8.244411856785           0.000000000000
+           0.000000000000           0.000000000000         284.566620962115
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122311   2.891236   0.000000    0.000020  -0.000003   0.000000
+   2 H       1.543054   3.590248   0.000000   -0.000002   0.000015   0.000000
+   3 H       0.106331   1.083705   0.000000   -0.000005   0.000090   0.000000
+   4 O       0.105373  -2.635909   0.000000   -0.000013  -0.000053   0.000000
+   5 H      -0.777763  -3.276641  -1.443166    0.000001  -0.000024   0.000007
+   6 H      -0.777763  -3.276641   1.443166    0.000001  -0.000024  -0.000007
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06472445     1.52997656     0.00000000
+    2 H                    1.0000     0.81654904     1.89987733     0.00000000
+    3 H                    1.0000     0.05626797     0.57347207     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05576088    -1.39486282     0.00000000
+    2 H                    1.0000    -0.41157458    -1.73392363    -0.76369069
+    3 H                    1.0000    -0.41157458    -1.73392363     0.76369069
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    191.9
+   Time prior to 1st pass:    191.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545352
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264770221 -8.56D+01  7.90D-08  6.75D-11   192.1
+ d= 0,ls=0.0,diis     2    -76.4264770221  2.86D-12  4.20D-08  1.06D-10   192.2
+
+
+         Total DFT energy =      -76.426477022086
+      One electron energy =     -123.035537260016
+           Coulomb energy =       46.735192114277
+    Exchange-Corr. energy =       -9.292587850834
+ Nuclear repulsion energy =        9.166455974487
+
+ Numeric. integr. density =       10.000000013629
+
+     Total iterative time =      0.3s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01632762 y =   2.82920650 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.715875716916          -0.875110204571           0.000000000000
+          -0.875110204571           2.645525607853           0.000000000000
+           0.000000000000           0.000000000000           6.361401324769
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122311   2.891236   0.000000    0.000428   0.007881  -0.000000
+   2 H       1.543054   3.590248   0.000000   -0.001013   0.000022  -0.000000
+   3 H       0.106331   1.083705   0.000000    0.000585  -0.007903   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    192.7
+   Time prior to 1st pass:    192.7
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545352
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265919341 -8.56D+01  9.36D-08  3.59D-11   193.1
+ d= 0,ls=0.0,diis     2    -76.4265919341 -1.75D-12  2.33D-08  4.15D-11   193.4
+
+
+         Total DFT energy =      -76.426591934071
+      One electron energy =     -123.037330361463
+           Coulomb energy =       46.737227860167
+    Exchange-Corr. energy =       -9.292945407263
+ Nuclear repulsion energy =        9.166455974487
+
+ Numeric. integr. density =       10.000000014643
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01632762 y =   2.82920650 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.715875716916          -0.875110204571           0.000000000000
+          -0.875110204571           2.645525607853           0.000000000000
+           0.000000000000           0.000000000000           6.361401324769
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122311   2.891236   0.000000    0.000450   0.007865  -0.000000
+   2 H       1.543054   3.590248   0.000000   -0.001028   0.000029   0.000000
+   3 H       0.106331   1.083705   0.000000    0.000581  -0.007833  -0.000000
+   4 bqO     0.105373  -2.635909   0.000000   -0.000004  -0.000053   0.000000
+   5 bqH    -0.777763  -3.276641  -1.443166    0.000000  -0.000004   0.000001
+   6 bqH    -0.777763  -3.276641   1.443166    0.000000  -0.000004  -0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.78   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.78   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    195.2
+   Time prior to 1st pass:    195.2
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545352
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265298204 -8.56D+01  1.36D-07  1.33D-10   195.3
+ d= 0,ls=0.0,diis     2    -76.4265298204  4.93D-12  6.05D-08  2.10D-10   195.5
+
+
+         Total DFT energy =      -76.426529820413
+      One electron energy =     -123.077989161246
+           Coulomb energy =       46.756402230464
+    Exchange-Corr. energy =       -9.295103933477
+ Nuclear repulsion energy =        9.190161043846
+
+ Numeric. integr. density =       10.000000014546
+
+     Total iterative time =      0.3s
+
+
+
+ center of mass
+ --------------
+ x =   0.00653671 y =  -2.70761598 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.932942126556          -1.012916668164           0.000000000000
+          -1.012916668164           5.594178489583           0.000000000000
+           0.000000000000           0.000000000000           2.131017183030
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.105373  -2.635909   0.000000    0.000162   0.000117   0.000000
+   2 H      -0.777763  -3.276641  -1.443166   -0.000081  -0.000059  -0.001206
+   3 H      -0.777763  -3.276641   1.443166   -0.000081  -0.000059   0.001206
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    195.9
+   Time prior to 1st pass:    195.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545352
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266400829 -8.56D+01  1.76D-07  1.23D-10   196.4
+ d= 0,ls=0.0,diis     2    -76.4266400829 -4.55D-13  4.75D-08  1.75D-10   196.8
+
+
+         Total DFT energy =      -76.426640082898
+      One electron energy =     -123.079451100768
+           Coulomb energy =       46.758070419613
+    Exchange-Corr. energy =       -9.295420445590
+ Nuclear repulsion energy =        9.190161043846
+
+ Numeric. integr. density =       10.000000015178
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =   0.00653671 y =  -2.70761598 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.932942126556          -1.012916668164           0.000000000000
+          -1.012916668164           5.594178489583           0.000000000000
+           0.000000000000           0.000000000000           2.131017183030
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set n
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ame: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set n
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ame: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 bqO    -0.122311   2.891236   0.000000   -0.000002   0.000012   0.000000
+   2 bqH     1.543054   3.590248   0.000000    0.000010   0.000008   0.000000
+   3 bqH     0.106331   1.083705   0.000000   -0.000002   0.000021   0.000000
+   4 O       0.105373  -2.635909   0.000000    0.000152   0.000116   0.000000
+   5 H      -0.777763  -3.276641  -1.443166   -0.000079  -0.000078  -0.001198
+   6 H      -0.777763  -3.276641   1.443166   -0.000079  -0.000078   0.001198
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.79   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.79   |
+                 ----------------------------------------
+
+
+                         dft BSSE ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122311   2.891236   0.000000   -0.000001   0.000001   0.000000
+   2 H       1.543054   3.590248   0.000000    0.000002   0.000000  -0.000000
+   3 H       0.106331   1.083705   0.000000    0.000001  -0.000001  -0.000000
+   4 O       0.105373  -2.635909   0.000000    0.000001   0.000002   0.000000
+   5 H      -0.777763  -3.276641  -1.443166   -0.000002  -0.000001  -0.000002
+   6 H      -0.777763  -3.276641   1.443166   -0.000002  -0.000001   0.000002
+ 
+ 
+
+             BSSE error =       0.000225174471
+  Supermolecular energy =    -152.860112783837
+       Corrected energy =    -152.859887609367
+
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    7    -152.85988761  4.6D-10  0.00000  0.00000  0.00018  0.00044    198.5
+                                     ok       ok                    
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95576    0.00000
+    2 Stretch                  1     3                       0.96413    0.00000
+    3 Stretch                  3     4                       1.96833   -0.00000
+    4 Stretch                  4     5                       0.95739    0.00000
+    5 Stretch                  4     6                       0.95739    0.00000
+    6 Bend                     1     3     4               172.77594   -0.00000
+    7 Bend                     2     1     3               105.56016    0.00000
+    8 Bend                     3     4     5               110.74922    0.00000
+    9 Bend                     3     4     6               110.74922    0.00000
+   10 Bend                     5     4     6               105.81884    0.00000
+   11 Torsion                  1     3     4     5          58.54050    0.00000
+   12 Torsion                  1     3     4     6         -58.54050   -0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+ 
+ 
+                              BSSE Energy Correction
+                              ----------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    198.7
+   Time prior to 1st pass:    198.7
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545352
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601127863 -1.89D+02  4.31D-07  4.94D-09   199.1
+ d= 0,ls=0.0,diis     2   -152.8601127868 -5.50D-10  2.34D-07  3.27D-10   199.4
+
+
+         Total DFT energy =     -152.860112786835
+      One electron energy =     -282.495433988942
+           Coulomb energy =      111.695358288717
+    Exchange-Corr. energy =      -18.599498040729
+ Nuclear repulsion energy =       36.539460954120
+
+ Numeric. integr. density =       19.999999999783
+
+     Total iterative time =      0.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00488403 y =   0.06077460 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.717963911864          -0.746227803757           0.000000000000
+          -0.746227803757           8.244496850081           0.000000000000
+           0.000000000000           0.000000000000         284.566447959940
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06472770     1.52996460     0.00000000
+    2 H                    1.0000     0.81654020     1.89987296     0.00000000
+    3 H                    1.0000     0.05627512     0.57346351     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05577866    -1.39487713     0.00000000
+    2 H                    1.0000    -0.41158100    -1.73390403    -0.76368657
+    3 H                    1.0000    -0.41158100    -1.73390403     0.76368657
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    199.6
+   Time prior to 1st pass:    199.6
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545352
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264770503 -8.56D+01  1.12D-07  2.51D-10   199.7
+ d= 0,ls=0.0,diis     2    -76.4264770503 -2.59D-11  3.62D-08  1.15D-11   199.8
+
+
+         Total DFT energy =      -76.426477050284
+      One electron energy =     -123.035558066623
+           Coulomb energy =       46.735192252930
+    Exchange-Corr. energy =       -9.292587875008
+ Nuclear repulsion energy =        9.166476638417
+
+ Numeric. integr. density =       10.000000013629
+
+     Total iterative time =      0.2s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01633326 y =   2.82918507 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.715875115866          -0.875090846564           0.000000000000
+          -0.875090846564           2.645497268193           0.000000000000
+           0.000000000000           0.000000000000           6.361372384059
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    200.0
+   Time prior to 1st pass:    200.0
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545352
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265919620 -8.56D+01  2.28D-07  3.68D-10   200.4
+ d= 0,ls=0.0,diis     2    -76.4265919621 -3.66D-11  2.25D-08  4.62D-12   200.8
+
+
+         Total DFT energy =      -76.426591962050
+      One electron energy =     -123.037352218752
+           Coulomb energy =       46.737229209902
+    Exchange-Corr. energy =       -9.292945591618
+ Nuclear repulsion energy =        9.166476638417
+
+ Numeric. integr. density =       10.000000014643
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01633326 y =   2.82918507 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.715875115866          -0.875090846564           0.000000000000
+          -0.875090846564           2.645497268193           0.000000000000
+           0.000000000000           0.000000000000           6.361372384059
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    200.9
+   Time prior to 1st pass:    200.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545352
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265298389 -8.56D+01  6.34D-07  4.50D-09   201.0
+ d= 0,ls=0.0,diis     2    -76.4265298393 -4.61D-10  9.61D-08  9.68D-11   201.1
+
+
+         Total DFT energy =      -76.426529839320
+      One electron energy =     -123.078028097732
+           Coulomb energy =       46.756407797413
+    Exchange-Corr. energy =       -9.295104639715
+ Nuclear repulsion energy =        9.190195100715
+
+ Numeric. integr. density =       10.000000014548
+
+     Total iterative time =      0.3s
+
+
+
+ center of mass
+ --------------
+ x =   0.00656519 y =  -2.70763586 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.932749816185          -1.012867804444           0.000000000000
+          -1.012867804444           5.594277763332           0.000000000000
+           0.000000000000           0.000000000000           2.131014777513
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    201.3
+   Time prior to 1st pass:    201.3
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545352
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266401038 -8.56D+01  4.33D-07  4.62D-09   201.7
+ d= 0,ls=0.0,diis     2    -76.4266401043 -4.72D-10  2.25D-07  3.18D-10   202.1
+
+
+         Total DFT energy =      -76.426640104308
+      One electron energy =     -123.079569657878
+           Coulomb energy =       46.758166616782
+    Exchange-Corr. energy =       -9.295432163928
+ Nuclear repulsion energy =        9.190195100715
+
+ Numeric. integr. density =       10.000000015179
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =   0.00656519 y =  -2.70763586 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.932749816185          -1.012867804444           0.000000000000
+          -1.012867804444           5.594277763332           0.000000000000
+           0.000000000000           0.000000000000           2.131014777513
+
+             BSSE error =       0.000225176755
+  Supermolecular energy =    -152.860112786835
+       Corrected energy =    -152.859887610080
+
+ Line search: 
+     step= 1.00 grad=-7.6D-11 hess=-6.4D-10 energy=   -152.859888 mode=accept  
+ new step= 1.00                   predicted energy=   -152.859888
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+  no constraints, skipping   0.000000000000000E+000
+
+          --------
+          Step   8
+          --------
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06472770     1.52996460     0.00000000
+    2 H                    1.0000     0.81654020     1.89987296     0.00000000
+    3 H                    1.0000     0.05627512     0.57346351     0.00000000
+    4 O                    8.0000     0.05577866    -1.39487713     0.00000000
+    5 H                    1.0000    -0.41158100    -1.73390403    -0.76368657
+    6 H                    1.0000    -0.41158100    -1.73390403     0.76368657
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5394609541
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0414587209     0.1629476159     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+ 
+                        BSSE Correction to Energy Gradient
+                        ----------------------------------
+ 
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+      Symmetry analysis of basis
+      --------------------------
+ 
+        a'        115
+        a"         69
+ 
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+ 
+      Symmetry analysis of molecular orbitals - initial
+      -------------------------------------------------
+ 
+  Numbering of irreducible representations: 
+ 
+     1 a'          2 a"      
+ 
+  Orbital symmetries:
+ 
+     1 a'          2 a'          3 a'          4 a'          5 a"      
+     6 a'          7 a'          8 a'          9 a'         10 a"      
+    11 a'         12 a'         13 a"         14 a'         15 a'      
+    16 a'         17 a"         18 a'         19 a"         20 a'      
+ 
+   Time after variat. SCF:    202.3
+   Time prior to 1st pass:    202.3
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      5        Max. recs in file   =    545342
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       12.96            12964476
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1   -152.8601127869 -1.89D+02  1.75D-07  3.64D-10   202.7
+ d= 0,ls=0.0,diis     2   -152.8601127868  3.16D-11  1.06D-07  5.99D-10   203.0
+
+
+         Total DFT energy =     -152.860112786820
+      One electron energy =     -282.495450620842
+           Coulomb energy =      111.695377019707
+    Exchange-Corr. energy =      -18.599500139805
+ Nuclear repulsion energy =       36.539460954120
+
+ Numeric. integr. density =       19.999999999783
+
+     Total iterative time =      0.7s
+
+
+ 
+                  Occupations of the irreducible representations
+                  ----------------------------------------------
+ 
+                     irrep           alpha         beta
+                     --------     --------     --------
+                     a'                8.0          8.0
+                     a"                2.0          2.0
+ 
+
+ center of mass
+ --------------
+ x =  -0.00488403 y =   0.06077460 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+         284.717963911864          -0.746227803757           0.000000000000
+          -0.746227803757           8.244496850081           0.000000000000
+           0.000000000000           0.000000000000         284.566447959940
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    20
+           Alpha electrons :    10
+            Beta electrons :    10
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: on ; symmetry adaption is: on 
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   500
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+  Using symmetry
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122318   2.891214   0.000000    0.000022  -0.000004   0.000000
+   2 H       1.543037   3.590239   0.000000   -0.000004   0.000013   0.000000
+   3 H       0.106345   1.083689   0.000000   -0.000005   0.000092   0.000000
+   4 O       0.105406  -2.635936   0.000000   -0.000016  -0.000056   0.000000
+   5 H      -0.777775  -3.276604  -1.443158    0.000002  -0.000023   0.000010
+   6 H      -0.777775  -3.276604   1.443158    0.000002  -0.000023  -0.000010
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.66   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.66   |
+                 ----------------------------------------
+ 
+ 
+                           Geometry "first" -> "      "
+                           ----------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06472770     1.52996460     0.00000000
+    2 H                    1.0000     0.81654020     1.89987296     0.00000000
+    3 H                    1.0000     0.05627512     0.57346351     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+ 
+                          Geometry "second" -> "       "
+                          ------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.05577866    -1.39487713     0.00000000
+    2 H                    1.0000    -0.41158100    -1.73390403    -0.76368657
+    3 H                    1.0000    -0.41158100    -1.73390403     0.76368657
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       0.0000000000
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.0000000000     0.0000000000
+ 
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    204.6
+   Time prior to 1st pass:    204.6
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545342
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4264770503 -8.56D+01  3.34D-08  1.30D-11   204.8
+ d= 0,ls=0.0,diis     2    -76.4264770503  3.27D-13  1.86D-08  2.14D-11   204.9
+
+
+         Total DFT energy =      -76.426477050284
+      One electron energy =     -123.035561830703
+           Coulomb energy =       46.735196528636
+    Exchange-Corr. energy =       -9.292588386635
+ Nuclear repulsion energy =        9.166476638417
+
+ Numeric. integr. density =       10.000000013629
+
+     Total iterative time =      0.3s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01633326 y =   2.82918507 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.715875115866          -0.875090846564           0.000000000000
+          -0.875090846564           2.645497268193           0.000000000000
+           0.000000000000           0.000000000000           6.361372384059
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122318   2.891214   0.000000    0.000430   0.007880  -0.000000
+   2 H       1.543037   3.590239   0.000000   -0.001015   0.000021  -0.000000
+   3 H       0.106345   1.083689   0.000000    0.000585  -0.007901   0.000000
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    205.4
+   Time prior to 1st pass:    205.4
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545342
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265919621 -8.56D+01  7.97D-09  1.21D-12   205.8
+ d= 0,ls=0.0,diis     2    -76.4265919621  2.42D-13  5.27D-09  1.80D-12   206.1
+
+
+         Total DFT energy =      -76.426591962051
+      One electron energy =     -123.037350727012
+           Coulomb energy =       46.737227477734
+    Exchange-Corr. energy =       -9.292945351191
+ Nuclear repulsion energy =        9.166476638417
+
+ Numeric. integr. density =       10.000000014643
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =  -0.01633326 y =   2.82918507 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           3.715875115866          -0.875090846564           0.000000000000
+          -0.875090846564           2.645497268193           0.000000000000
+           0.000000000000           0.000000000000           6.361372384059
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122318   2.891214   0.000000    0.000452   0.007865  -0.000000
+   2 H       1.543037   3.590239   0.000000   -0.001030   0.000028   0.000000
+   3 H       0.106345   1.083689   0.000000    0.000582  -0.007831  -0.000000
+   4 bqO     0.105406  -2.635936   0.000000   -0.000004  -0.000053   0.000000
+   5 bqH    -0.777775  -3.276604  -1.443158    0.000000  -0.000004   0.000001
+   6 bqH    -0.777775  -3.276604   1.443158    0.000000  -0.000004  -0.000001
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.01   |       0.77   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.77   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    207.9
+   Time prior to 1st pass:    207.9
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      4        Max. recs in file   =    545342
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.05            13054540
+          Stack Space remaining (MW):       13.11            13106604
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4265298393 -8.56D+01  7.21D-08  4.30D-11   208.0
+ d= 0,ls=0.0,diis     2    -76.4265298393  2.09D-12  3.36D-08  6.71D-11   208.1
+
+
+         Total DFT energy =      -76.426529839327
+      One electron energy =     -123.078035560434
+           Coulomb energy =       46.756416282605
+    Exchange-Corr. energy =       -9.295105662213
+ Nuclear repulsion energy =        9.190195100715
+
+ Numeric. integr. density =       10.000000014548
+
+     Total iterative time =      0.2s
+
+
+
+ center of mass
+ --------------
+ x =   0.00656519 y =  -2.70763586 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.932749816185          -1.012867804444           0.000000000000
+          -1.012867804444           5.594277763332           0.000000000000
+           0.000000000000           0.000000000000           2.131014777513
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     3
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:    92
+                     number of shells:    32
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          O                   0.60      100          12.0      1454
+          H                   0.35      100          14.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   300
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O       0.105406  -2.635936   0.000000    0.000159   0.000115   0.000000
+   2 H      -0.777775  -3.276604  -1.443158   -0.000080  -0.000058  -0.001202
+   3 H      -0.777775  -3.276604   1.443158   -0.000080  -0.000058   0.001202
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.06   |
+                 ----------------------------------------
+                 |  WALL  |       0.00   |       0.06   |
+                 ----------------------------------------
+ 
+                                 NWChem DFT Module
+                                 -----------------
+ 
+ 
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+
+ Summary of "ao basis" -> "ao basis" (spherical)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ bqH                        aug-pc-2                 9       23   4s3p2d
+ bqO                        aug-pc-2                14       46   5s4p3d2f
+ O                          aug-pc-2                14       46   5s4p3d2f
+ H                          aug-pc-2                 9       23   4s3p2d
+
+
+  Caching 1-el integrals 
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+
+ Forcing the number of linearly dependent vectors to be  0
+
+ Loading old vectors from job with title :
+
+
+
+   Time after variat. SCF:    208.6
+   Time prior to 1st pass:    208.6
+
+ Grid_pts file          = /big_scratch/w2_mbk.gridpts.00
+ Record size in doubles =  12289        No. of grid_pts per rec  =   3070
+ Max. records in memory =      6        Max. recs in file   =    545342
+
+
+           Memory utilization after 1st SCF pass: 
+           Heap Space remaining (MW):       13.03            13027420
+          Stack Space remaining (MW):       13.11            13106108
+
+   convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
+ ---------------- ----- ----------------- --------- --------- ---------  ------
+ d= 0,ls=0.0,diis     1    -76.4266401043 -8.56D+01  1.64D-07  3.56D-10   209.0
+ d= 0,ls=0.0,diis     2    -76.4266401043  1.78D-11  1.01D-07  5.86D-10   209.4
+
+
+         Total DFT energy =      -76.426640104293
+      One electron energy =     -123.079587969813
+           Coulomb energy =       46.758187489870
+    Exchange-Corr. energy =       -9.295434725064
+ Nuclear repulsion energy =        9.190195100715
+
+ Numeric. integr. density =       10.000000015179
+
+     Total iterative time =      0.8s
+
+
+
+ center of mass
+ --------------
+ x =   0.00656519 y =  -2.70763586 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           4.932749816185          -1.012867804444           0.000000000000
+          -1.012867804444           5.594277763332           0.000000000000
+           0.000000000000           0.000000000000           2.131014777513
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   235:       0.147820E+05           0.535190E-03           0.000000E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+
+ **** WARNING Zero Coefficient **** on atom "               O"
+ angular momentum value: 0  standard basis set name: "aug-pc-2"
+ input line that generated warning:
+   242:       0.167180E+01           0.000000E+00           0.209400E+00
+  
+ 
+            General Information
+            -------------------
+          SCF calculation type: DFT
+          Wavefunction type:  closed shell.
+          No. of atoms     :     6
+          No. of electrons :    10
+           Alpha electrons :     5
+            Beta electrons :     5
+          Charge           :     0
+          Spin multiplicity:     1
+          Use of symmetry is: off; symmetry adaption is: off
+          Maximum number of iterations:  50
+          This is a Direct SCF calculation.
+          AO basis - number of functions:   184
+                     number of shells:    64
+          Convergence on energy requested:  1.00D-09
+          Convergence on density requested:  1.00D-05
+          Convergence on gradient requested:  5.00D-04
+ 
+              XC Information
+              --------------
+          Using LibXC version      5.1.5
+                     Hartree-Fock (Exact) Exchange  0.420          
+                                         gga_c_bmk  1.000
+                                    hyb_mgga_x_bmk  1.000
+ 
+             Grid Information
+             ----------------
+          Grid used for XC integration:  xfine     
+          Radial quadrature: Mura-Knowles        
+          Angular quadrature: Lebedev. 
+          Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
+          ---              ---------- --------- --------- ---------
+          bqO                 0.60      100          16.0      1454
+          bqH                 0.35      100          17.0      1202
+          O                   0.60      100          16.0      1454
+          H                   0.35      100          17.0      1202
+          Grid pruning is: on 
+          Number of quadrature shells:   600
+          Spatial weights used:  Erf1
+ 
+          Convergence Information
+          -----------------------
+          Convergence aids based upon iterative change in 
+          total energy or number of iterations. 
+          Levelshifting, if invoked, occurs when the 
+          HOMO/LUMO gap drops below (HL_TOL):  1.00D-02
+          DIIS, if invoked, will attempt to extrapolate 
+          using up to (NFOCK): 10 stored Fock matrices.
+
+                    Damping( 0%)  Levelshifting(0.5)       DIIS
+                  --------------- ------------------- ---------------
+          dE  on:    start            ASAP                start   
+          dE off:    2 iters         50 iters            50 iters 
+
+ 
+      Screening Tolerance Information
+      -------------------------------
+          Density screening/tol_rho:  1.00D-12
+          AO Gaussian exp screening on grid/accAOfunc:  21
+          CD Gaussian exp screening on grid/accCDfunc:  20
+          XC Gaussian exp screening on grid/accXCfunc:  20
+          Schwarz screening/accCoul:  1.00D-14
+
+ 
+ 
+                            NWChem DFT Gradient Module
+                            --------------------------
+ 
+ 
+
+  charge          =   0.00
+  wavefunction    = closed shell
+
+
+
+                         DFT ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 bqO    -0.122318   2.891214   0.000000   -0.000002   0.000012   0.000000
+   2 bqH     1.543037   3.590239   0.000000    0.000010   0.000008   0.000000
+   3 bqH     0.106345   1.083689   0.000000   -0.000002   0.000021   0.000000
+   4 O       0.105406  -2.635936   0.000000    0.000149   0.000114   0.000000
+   5 H      -0.777775  -3.276604  -1.443158   -0.000078  -0.000077  -0.001194
+   6 H      -0.777775  -3.276604   1.443158   -0.000078  -0.000077   0.001194
+ 
+                 ----------------------------------------
+                 |  Time  |  1-e(secs)   |  2-e(secs)   |
+                 ----------------------------------------
+                 |  CPU   |       0.00   |       0.79   |
+                 ----------------------------------------
+                 |  WALL  |       0.01   |       0.79   |
+                 ----------------------------------------
+
+
+                         dft BSSE ENERGY GRADIENTS
+
+    atom               coordinates                        gradient
+                 x          y          z           x          y          z
+   1 O      -0.122318   2.891214   0.000000    0.000001  -0.000000   0.000000
+   2 H       1.543037   3.590239   0.000000    0.000000  -0.000001  -0.000000
+   3 H       0.106345   1.083689   0.000000    0.000000   0.000001  -0.000000
+   4 O       0.105406  -2.635936   0.000000   -0.000002  -0.000001   0.000000
+   5 H      -0.777775  -3.276604  -1.443158   -0.000000   0.000001   0.000001
+   6 H      -0.777775  -3.276604   1.443158   -0.000000   0.000001  -0.000001
+ 
+ 
+
+             BSSE error =       0.000225176733
+  Supermolecular energy =    -152.860112786820
+       Corrected energy =    -152.859887610086
+
+  no constraints, skipping   0.000000000000000E+000
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    8    -152.85988761 -7.2D-10  0.00000  0.00000  0.00002  0.00004    211.1
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575   -0.00000
+    2 Stretch                  1     3                       0.96412   -0.00000
+    3 Stretch                  3     4                       1.96834   -0.00000
+    4 Stretch                  4     5                       0.95738   -0.00000
+    5 Stretch                  4     6                       0.95738   -0.00000
+    6 Bend                     1     3     4               172.77561    0.00000
+    7 Bend                     2     1     3               105.56007   -0.00000
+    8 Bend                     3     4     5               110.74697    0.00000
+    9 Bend                     3     4     6               110.74697    0.00000
+   10 Bend                     5     4     6               105.81857   -0.00000
+   11 Torsion                  1     3     4     5          58.53894   -0.00000
+   12 Torsion                  1     3     4     6         -58.53894    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+
+      ----------------------
+      Optimization converged
+      ----------------------
+
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    8    -152.85988761 -7.2D-10  0.00000  0.00000  0.00002  0.00004    211.1
+                                     ok       ok       ok       ok  
+
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value     Gradient
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575   -0.00000
+    2 Stretch                  1     3                       0.96412   -0.00000
+    3 Stretch                  3     4                       1.96834   -0.00000
+    4 Stretch                  4     5                       0.95738   -0.00000
+    5 Stretch                  4     6                       0.95738   -0.00000
+    6 Bend                     1     3     4               172.77561    0.00000
+    7 Bend                     2     1     3               105.56007   -0.00000
+    8 Bend                     3     4     5               110.74697    0.00000
+    9 Bend                     3     4     6               110.74697    0.00000
+   10 Bend                     5     4     6               105.81857   -0.00000
+   11 Torsion                  1     3     4     5          58.53894   -0.00000
+   12 Torsion                  1     3     4     6         -58.53894    0.00000
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+ 
+ 
+                            Geometry "geometry" -> "w2"
+                            ---------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.06472770     1.52996460     0.00000000
+    2 H                    1.0000     0.81654020     1.89987296     0.00000000
+    3 H                    1.0000     0.05627512     0.57346351     0.00000000
+    4 O                    8.0000     0.05577866    -1.39487713     0.00000000
+    5 H                    1.0000    -0.41158100    -1.73390403    -0.76368657
+    6 H                    1.0000    -0.41158100    -1.73390403     0.76368657
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)      36.5394609541
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0414587209     0.1629476159     0.0000000000
+ 
+      Symmetry information
+      --------------------
+ 
+ Group name             Cs        
+ Group number              2
+ Group order               2
+ No. of unique centers     5
+ 
+      Symmetry unique atoms
+ 
+     1    2    3    4    5
+ 
+ 
+                Final and change from initial internal coordinates
+                --------------------------------------------------
+ 
+
+
+                                Z-matrix (autoz)
+                                -------- 
+
+ Units are Angstrom for bonds and degrees for angles
+ 
+      Type          Name      I     J     K     L     M      Value       Change
+      ----------- --------  ----- ----- ----- ----- ----- ---------- ----------
+    1 Stretch                  1     2                       0.95575   -0.00000
+    2 Stretch                  1     3                       0.96412   -0.00010
+    3 Stretch                  3     4                       1.96834    0.00419
+    4 Stretch                  4     5                       0.95738   -0.00002
+    5 Stretch                  4     6                       0.95738   -0.00002
+    6 Bend                     1     3     4               172.77561    0.25095
+    7 Bend                     2     1     3               105.56007   -0.00275
+    8 Bend                     3     4     5               110.74697    0.39848
+    9 Bend                     3     4     6               110.74697    0.39848
+   10 Bend                     5     4     6               105.81857    0.00211
+   11 Torsion                  1     3     4     5          58.53894    0.24424
+   12 Torsion                  1     3     4     6         -58.53894   -0.24424
+   13 Torsion                  2     1     3     4         180.00000    0.00000
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.80611  |     0.95575
+    3 H                |   1 O                |     1.82193  |     0.96412
+    5 H                |   4 O                |     1.80919  |     0.95738
+    6 H                |   4 O                |     1.80919  |     0.95738
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          4
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |   105.56
+    5 H                |   4 O                |   6 H                |   105.82
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          2
+ ==============================================================================
+
+
+
+
+ Task  times  cpu:      125.1s     wall:      138.5s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls: 1.29e+04 1.29e+04 6.49e+05 5.50e+04 2.45e+04    0        0     1.60e+04 
+number of processes/call 8.71e+12 7.03e+12 -1.41e+14 0.00e+00 0.00e+00
+bytes total:             2.29e+09 3.19e+08 1.04e+09 0.00e+00 0.00e+00 1.28e+05
+bytes remote:            2.05e+09 2.12e+08 9.76e+08 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 609408 bytes
+ 
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	        25	        66
+	current total bytes		         0	         0
+	maximum total bytes		   1141688	  58760808
+	maximum total K-bytes		      1142	     58761
+	maximum total M-bytes		         2	        59
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:      188.6s     wall:      211.5s
diff --git a/QA/tests/nwxc_ad_nwdft_bnzp/check b/QA/tests/nwxc_ad_nwdft_bnzp/check
index b39e6651f74..06e47507484 100755
--- a/QA/tests/nwxc_ad_nwdft_bnzp/check
+++ b/QA/tests/nwxc_ad_nwdft_bnzp/check
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 exec=/home/d3y133/nwchem-dev/nwchem-ref/QA/tests/nwxc_nwdft_4n
 tkdiff $exec/4n_b1b95.out  4n_b1b95.out
 tkdiff $exec/4n_b97-3.out  4n_b97-3.out
diff --git a/QA/tests/nwxc_ad_nwdft_bnzp/run b/QA/tests/nwxc_ad_nwdft_bnzp/run
index 0dac4f8dbe4..3b8d26d85f0 100755
--- a/QA/tests/nwxc_ad_nwdft_bnzp/run
+++ b/QA/tests/nwxc_ad_nwdft_bnzp/run
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 exec=/home/d3y133/nwchem-dev/nwchem-trunk/bin/LINUX64/nwchem
 $exec 4n_b1b95.nw 2>&1 | tee 4n_b1b95.out
 $exec 4n_b97-3.nw 2>&1 | tee 4n_b97-3.out
diff --git a/QA/tests/nwxc_mx_nwdft_bnzp/check b/QA/tests/nwxc_mx_nwdft_bnzp/check
index b39e6651f74..06e47507484 100755
--- a/QA/tests/nwxc_mx_nwdft_bnzp/check
+++ b/QA/tests/nwxc_mx_nwdft_bnzp/check
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 exec=/home/d3y133/nwchem-dev/nwchem-ref/QA/tests/nwxc_nwdft_4n
 tkdiff $exec/4n_b1b95.out  4n_b1b95.out
 tkdiff $exec/4n_b97-3.out  4n_b97-3.out
diff --git a/QA/tests/nwxc_mx_nwdft_bnzp/run b/QA/tests/nwxc_mx_nwdft_bnzp/run
index 0dac4f8dbe4..3b8d26d85f0 100755
--- a/QA/tests/nwxc_mx_nwdft_bnzp/run
+++ b/QA/tests/nwxc_mx_nwdft_bnzp/run
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 exec=/home/d3y133/nwchem-dev/nwchem-trunk/bin/LINUX64/nwchem
 $exec 4n_b1b95.nw 2>&1 | tee 4n_b1b95.out
 $exec 4n_b97-3.nw 2>&1 | tee 4n_b97-3.out
diff --git a/QA/tests/nwxc_nwdft_bnzp/check b/QA/tests/nwxc_nwdft_bnzp/check
index b39e6651f74..06e47507484 100755
--- a/QA/tests/nwxc_nwdft_bnzp/check
+++ b/QA/tests/nwxc_nwdft_bnzp/check
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 exec=/home/d3y133/nwchem-dev/nwchem-ref/QA/tests/nwxc_nwdft_4n
 tkdiff $exec/4n_b1b95.out  4n_b1b95.out
 tkdiff $exec/4n_b97-3.out  4n_b97-3.out
diff --git a/QA/tests/nwxc_nwdft_bnzp/run b/QA/tests/nwxc_nwdft_bnzp/run
index 0dac4f8dbe4..3b8d26d85f0 100755
--- a/QA/tests/nwxc_nwdft_bnzp/run
+++ b/QA/tests/nwxc_nwdft_bnzp/run
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 exec=/home/d3y133/nwchem-dev/nwchem-trunk/bin/LINUX64/nwchem
 $exec 4n_b1b95.nw 2>&1 | tee 4n_b1b95.out
 $exec 4n_b97-3.nw 2>&1 | tee 4n_b97-3.out
diff --git a/QA/tests/nwxc_pspw_1ar/nwxc_pspw_1ar.nw b/QA/tests/nwxc_pspw_1ar/nwxc_pspw_1ar.nw
index bffd17b240b..5d7043df9d7 100644
--- a/QA/tests/nwxc_pspw_1ar/nwxc_pspw_1ar.nw
+++ b/QA/tests/nwxc_pspw_1ar/nwxc_pspw_1ar.nw
@@ -1,6 +1,7 @@
 # $Id$
 echo
 
+#memory 950 mb
 
 start nwxc_dat
 
diff --git a/QA/tests/pspw-grimme/pspw-grimme.nw b/QA/tests/pspw-grimme/pspw-grimme.nw
index e605dfd707e..aaf54e97956 100644
--- a/QA/tests/pspw-grimme/pspw-grimme.nw
+++ b/QA/tests/pspw-grimme/pspw-grimme.nw
@@ -18,6 +18,7 @@ title "2 water molecules using pbe-grimme2, pbe-grimme3"
 echo
 
 start pspw_grimme
+memory 1900 mb
 
 
 geometry nocenter noautosym noautoz print 
diff --git a/QA/tests/pspw_acm_h2o/pspw_acm_h2o.nw b/QA/tests/pspw_acm_h2o/pspw_acm_h2o.nw
index 2bb8cadbe38..5b6f5323e63 100644
--- a/QA/tests/pspw_acm_h2o/pspw_acm_h2o.nw
+++ b/QA/tests/pspw_acm_h2o/pspw_acm_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_acm_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.nw b/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.nw
index 629512e4f9e..2152819bf4c 100644
--- a/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.nw
+++ b/QA/tests/pspw_b3lyp_h2o/pspw_b3lyp_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_b3lyp_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_becke97_h2o/pspw_becke97_h2o.nw b/QA/tests/pspw_becke97_h2o/pspw_becke97_h2o.nw
index a06845d5672..692abc5e464 100644
--- a/QA/tests/pspw_becke97_h2o/pspw_becke97_h2o.nw
+++ b/QA/tests/pspw_becke97_h2o/pspw_becke97_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_becke97_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_becke98_h2o/pspw_becke98_h2o.nw b/QA/tests/pspw_becke98_h2o/pspw_becke98_h2o.nw
index da626cccfcc..75e3f5bcf31 100644
--- a/QA/tests/pspw_becke98_h2o/pspw_becke98_h2o.nw
+++ b/QA/tests/pspw_becke98_h2o/pspw_becke98_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_becke98_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_beef_h2o/pspw_beef_h2o.nw b/QA/tests/pspw_beef_h2o/pspw_beef_h2o.nw
index 38ee829338d..b7d578ada9f 100644
--- a/QA/tests/pspw_beef_h2o/pspw_beef_h2o.nw
+++ b/QA/tests/pspw_beef_h2o/pspw_beef_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_beef_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_beef_h2o/pspw_beef_h2o.out b/QA/tests/pspw_beef_h2o/pspw_beef_h2o.out
index 8fad5ec2945..3c9aa69841f 100644
--- a/QA/tests/pspw_beef_h2o/pspw_beef_h2o.out
+++ b/QA/tests/pspw_beef_h2o/pspw_beef_h2o.out
@@ -1,5 +1,5 @@
- argument  1 = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/pspw_beef_h2o/pspw_beef_h2o.nw
-
+ argument  1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/pspw_beef_h2o/pspw_beef_h2o.nw
+ 
 
 
 ============================== echo of input deck ==============================
@@ -50,26 +50,26 @@ task pspw optimize ignore
 
                                          
                                          
-
-
+ 
+ 
              Northwest Computational Chemistry Package (NWChem) 7.0.1
              --------------------------------------------------------
-
-
+ 
+ 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
-
+ 
                               Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
-
+ 
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
-
+ 
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -85,21 +85,21 @@ task pspw optimize ignore
            Job information
            ---------------
 
-    hostname        = we27962
-    program         = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/bin/MACX64/nwchem
-    date            = Wed Apr  7 17:41:10 2021
+    hostname        = durian
+    program         = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/../binaries/nwchem_flang
+    date            = Thu Jul 15 13:53:58 2021
 
-    compiled        = Wed_Apr_07_11:37:12_2021
-    source          = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem
+    compiled        = Thu_Jul_15_10:04:11_2021
+    source          = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem
     nwchem branch   = 7.0.0
-    nwchem revision = eca73c56
+    nwchem revision = dfb71044
     ga revision     = 5.8.0
     use scalapack   = T
-    input           = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/pspw_beef_h2o/pspw_beef_h2o.nw
+    input           = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/pspw_beef_h2o/pspw_beef_h2o.nw
     prefix          = pspw_beef_H2O1.
     data base       = ./pspw_beef_H2O1.db
     status          = startup
-    nproc           =        2
+    nproc           =        3
     time left       =     -1s
 
 
@@ -107,52 +107,52 @@ task pspw optimize ignore
            Memory information
            ------------------
 
-    heap     =   73074072 doubles =    557.5 Mbytes
-    stack    =   73074073 doubles =    557.5 Mbytes
-    global   =   41756615 doubles =    318.6 Mbytes (distinct from heap & stack)
-    total    =  187904760 doubles =   1433.6 Mbytes
+    heap     =  283637760 doubles =   2164.0 Mbytes
+    stack    =  283637757 doubles =   2164.0 Mbytes
+    global   =  162078720 doubles =   1236.6 Mbytes (distinct from heap & stack)
+    total    =  729354237 doubles =   5564.5 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
-
+ 
   0 permanent = .
   0 scratch   = .
-
-
-
-
+ 
+ 
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
                              pspw_beef QA test for H2O
                              -------------------------
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
-
-
+ 
+ 
                              Geometry "geometry" -> ""
                              -------------------------
-
+ 
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.00000000    -0.05890000     0.00000000
     2 H                    1.0000    -0.81100000     0.46770000     0.00000000
     3 H                    1.0000     0.81100000     0.46770000     0.00000000
-
+ 
       Atomic Mass 
       ----------- 
-
+ 
       O                 15.994910
       H                  1.007825
-
+ 
 
  Effective nuclear repulsion energy (a.u.)       9.0823094384
 
@@ -161,8 +161,8 @@ task pspw optimize ignore
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.8772108039     0.0000000000
-
-
+ 
+ 
             XYZ format geometry
             -------------------
      3
@@ -170,7 +170,7 @@ task pspw optimize ignore
  O                     0.00000000    -0.05890000     0.00000000
  H                    -0.81100000     0.46770000     0.00000000
  H                     0.81100000     0.46770000     0.00000000
-
+ 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -211,20 +211,24 @@ task pspw optimize ignore
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 17:41:10 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 13:53:58 2021  <<<
           ================ input data ========================
   library name resolved from: compiled reference
-  NWCHEM_NWPW_LIBRARY set to: </Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/src/nwpw/libraryps/>
+  NWCHEM_NWPW_LIBRARY set to: <
+ /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/src/nwpw/libraryps/>
  Generating 1d pseudopotential for O   
-
+ 
  Generated formatted_filename: ./O.vpp
   library name resolved from: compiled reference
-  NWCHEM_NWPW_LIBRARY set to: </Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/src/nwpw/libraryps/>
+  NWCHEM_NWPW_LIBRARY set to: <
+ /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/src/nwpw/libraryps/>
  Generating 1d pseudopotential for H   
-
+ 
  Generated formatted_filename: ./H.vpp
- random planewave guess, initial psi:pspw_beef_H2O1.movecs                             
- -   spin, nalpha, nbeta:                    2                    4                    4
+ random planewave guess, initial psi:
+ pspw_beef_H2O1.movecs                             
+ -   spin, nalpha, nbeta:                        2                        4 
+                        4
 
  input psi filename:./pspw_beef_H2O1.movecs
 
@@ -232,9 +236,9 @@ task pspw optimize ignore
          - exact norm=0.800000E+01 norm=0.531127E+01 corrected norm=0.800000E+01 (error=0.268873E+01)
 
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -252,7 +256,7 @@ task pspw optimize ignore
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -260,7 +264,7 @@ task pspw optimize ignore
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -282,8 +286,8 @@ task pspw optimize ignore
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff= 25.000  fft= 48x 48x 48(    23917 waves    11959 per task)
-      wavefnc cutoff= 12.500  fft= 48x 48x 48(     8440 waves     4220 per task)
+      density cutoff= 25.000  fft= 48x 48x 48(    23917 waves     7972 per task)
+      wavefnc cutoff= 12.500  fft= 48x 48x 48(     8440 waves     2813 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -300,7 +304,7 @@ task pspw optimize ignore
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 17:41:12 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 13:53:59 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
      -  15 steepest descent iterations performed
@@ -311,11 +315,11 @@ task pspw optimize ignore
       40   -0.1667313659E+02   -0.74283E-06    0.91100E-06
       50   -0.1667313768E+02   -0.81594E-07    0.43058E-08
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 17:41:31 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:54:10 2021  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
  total     energy    :  -0.1667313768E+02 (   -0.55577E+01/ion)
@@ -341,10 +345,10 @@ task pspw optimize ignore
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    3.5400274400743115E-007
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =    3.5400275066876929E-007
+ 
 
 
 == Center of Charge ==
@@ -361,7 +365,7 @@ mu   =  (   -0.0002,    0.5017,    0.0002 ) au
 |mu| =     0.5017 au,       1.2751 Debye
 
  output psi filename:./pspw_beef_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -369,40 +373,40 @@ mu   =  (   -0.0002,    0.5017,    0.0002 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.180364E+01
-  main loop   :   0.191046E+02
-  epilogue    :   0.504980E-01
-  total       :   0.209587E+02
-  cputime/step:   0.146958E+00       (     130 evalulations,      45 linesearches)
+  prologue    :   0.123026E+01
+  main loop   :   0.107651E+02
+  epilogue    :   0.371571E-01
+  total       :   0.120325E+02
+  cputime/step:   0.828081E-01       (     130 evalulations,      45 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.209594E+02  0.161226E+00       100.0 %
-  i/o time                   :   0.152211E+01  0.117086E-01         7.3 %
-  FFTs                       :   0.472286E+01  0.363297E-01        22.5 %
-  dot products               :   0.132070E+00  0.101592E-02         0.6 %
-  geodesic                   :   0.193990E+00  0.149223E-02         0.9 %
-  ffm_dgemm                  :   0.438681E-01  0.337447E-03         0.2 %
-  fmf_dgemm                  :   0.946084E-01  0.727757E-03         0.5 %
-  mmm_dgemm                  :   0.284078E-02  0.218522E-04         0.0 %
-  m_diagonalize              :   0.206196E-02  0.158613E-04         0.0 %
-  exchange correlation       :   0.140121E+02  0.107786E+00        66.9 %
-  local pseudopotentials     :   0.618000E-03  0.475385E-05         0.0 %
-  non-local pseudopotentials :   0.115922E+00  0.891708E-03         0.6 %
-  hartree potentials         :   0.237270E-01  0.182515E-03         0.1 %
-  ion-ion interaction        :   0.223500E-02  0.171923E-04         0.0 %
-  structure factors          :   0.193395E-01  0.148766E-03         0.1 %
-  phase factors              :   0.159990E-04  0.123069E-06         0.0 %
-  masking and packing        :   0.540627E+00  0.415867E-02         2.6 %
-  queue fft                  :   0.336287E+01  0.258682E-01        16.0 %
-  queue fft (serial)         :   0.156712E+01  0.120547E-01         7.5 %
-  queue fft (message passing):   0.167897E+01  0.129152E-01         8.0 %
-  non-local psp FFM          :   0.716281E-01  0.550986E-03         0.3 %
-  non-local psp FMF          :   0.243590E-01  0.187377E-03         0.1 %
-  non-local psp FFM A        :   0.116957E-01  0.899667E-04         0.1 %
-  non-local psp FFM B        :   0.428800E-01  0.329846E-03         0.2 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 17:41:31 2021  <<<
+  total time                 :   0.120333E+02  0.925638E-01       100.0 %
+  i/o time                   :   0.113459E+01  0.872764E-02         9.4 %
+  FFTs                       :   0.282783E+01  0.217525E-01        23.5 %
+  dot products               :   0.676169E-01  0.520130E-03         0.6 %
+  geodesic                   :   0.115280E+00  0.886770E-03         1.0 %
+  ffm_dgemm                  :   0.231882E-01  0.178370E-03         0.2 %
+  fmf_dgemm                  :   0.608264E-01  0.467895E-03         0.5 %
+  mmm_dgemm                  :   0.163332E-02  0.125640E-04         0.0 %
+  m_diagonalize              :   0.186143E-02  0.143187E-04         0.0 %
+  exchange correlation       :   0.821064E+01  0.631588E-01        68.2 %
+  local pseudopotentials     :   0.249673E-03  0.192056E-05         0.0 %
+  non-local pseudopotentials :   0.612670E-01  0.471285E-03         0.5 %
+  hartree potentials         :   0.117460E-01  0.903538E-04         0.1 %
+  ion-ion interaction        :   0.990217E-03  0.761705E-05         0.0 %
+  structure factors          :   0.950987E-02  0.731529E-04         0.1 %
+  phase factors              :   0.112420E-04  0.864769E-07         0.0 %
+  masking and packing        :   0.354371E+00  0.272593E-02         2.9 %
+  queue fft                  :   0.170890E+01  0.131453E-01        14.2 %
+  queue fft (serial)         :   0.887478E+00  0.682675E-02         7.4 %
+  queue fft (message passing):   0.775626E+00  0.596635E-02         6.4 %
+  non-local psp FFM          :   0.414830E-01  0.319100E-03         0.3 %
+  non-local psp FMF          :   0.106921E-01  0.822473E-04         0.1 %
+  non-local psp FFM A        :   0.573653E-02  0.441271E-04         0.0 %
+  non-local psp FFM B        :   0.195292E-01  0.150225E-03         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:54:10 2021  <<<
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -418,29 +422,35 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 17:41:31 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 13:54:10 2021  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:O.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ O.vpp                                             
+ 
  Generated formatted_filename: ./O.vpp
- pseudopotential is not correctly formatted:H.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ H.vpp                                             
+ 
  Generated formatted_filename: ./H.vpp
  Error reading psi - bad grid
- nfft :                   48                   48                   48
- ngrid:                   70                   70                   70
+ nfft :                       48                       48 
+                       48
+ ngrid:                       70                       70 
+                       70
  Error reading psi - bad grid
- nfft :                   48                   48                   48
- ngrid:                   70                   70                   70
+ nfft :                       48                       48 
+                       48
+ ngrid:                       70                       70 
+                       70
  Error reading psi - bad grid
-
+ 
  Grid is being converted:
  ------------------------
-
+ 
  To turn off automatic grid conversion:
-
+ 
  set nwpw:psi_nogrid .false.
-
+ 
  old_filename: pspw_beef_H2O1.movecs                             
  new_filename: pspw_beef_H2O1.movecs                             
  converting  :  48x 48x 48 -->  70x 70x 70
@@ -455,9 +465,9 @@ converting .... psi:    4 spin: 2
 
  input psi filename:./pspw_beef_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -475,7 +485,7 @@ converting .... psi:    4 spin: 2
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -483,7 +493,7 @@ converting .... psi:    4 spin: 2
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -505,8 +515,8 @@ converting .... psi:    4 spin: 2
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff= 50.000  fft= 70x 70x 70(    67522 waves    33761 per task)
-      wavefnc cutoff= 25.000  fft= 70x 70x 70(    23917 waves    11959 per task)
+      density cutoff= 50.000  fft= 70x 70x 70(    67522 waves    22507 per task)
+      wavefnc cutoff= 25.000  fft= 70x 70x 70(    23917 waves     7972 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -523,18 +533,18 @@ converting .... psi:    4 spin: 2
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 17:41:38 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 13:54:13 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
       10   -0.1723603158E+02   -0.22429E-03    0.69993E-01
       20   -0.1723651103E+02   -0.51966E-05    0.28432E-04
       30   -0.1723652103E+02   -0.89825E-07    0.32608E-07
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 17:42:30 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:54:32 2021  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
  total     energy    :  -0.1723652103E+02 (   -0.57455E+01/ion)
@@ -560,10 +570,10 @@ converting .... psi:    4 spin: 2
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    1.4804992787276205E-009
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =    1.4804926173894728E-009
+ 
 
 
 == Center of Charge ==
@@ -580,7 +590,7 @@ mu   =  (    0.0000,    0.6624,    0.0000 ) au
 |mu| =     0.6624 au,       1.6836 Debye
 
  output psi filename:./pspw_beef_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -588,40 +598,40 @@ mu   =  (    0.0000,    0.6624,    0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.723955E+01
-  main loop   :   0.513152E+02
-  epilogue    :   0.110904E+00
-  total       :   0.586657E+02
-  cputime/step:   0.722750E+00       (      71 evalulations,      30 linesearches)
+  prologue    :   0.330486E+01
+  main loop   :   0.189274E+02
+  epilogue    :   0.773765E-01
+  total       :   0.223096E+02
+  cputime/step:   0.266583E+00       (      71 evalulations,      30 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.586661E+02  0.826283E+00       100.0 %
-  i/o time                   :   0.445918E+01  0.628054E-01         7.6 %
-  FFTs                       :   0.160334E+02  0.225823E+00        27.3 %
-  dot products               :   0.280441E+00  0.394987E-02         0.5 %
-  geodesic                   :   0.482931E+00  0.680184E-02         0.8 %
-  ffm_dgemm                  :   0.749201E-01  0.105521E-02         0.1 %
-  fmf_dgemm                  :   0.315791E+00  0.444776E-02         0.5 %
-  mmm_dgemm                  :   0.210500E-02  0.296479E-04         0.0 %
-  m_diagonalize              :   0.174397E-02  0.245630E-04         0.0 %
-  exchange correlation       :   0.360215E+02  0.507344E+00        61.4 %
-  local pseudopotentials     :   0.248500E-02  0.350000E-04         0.0 %
-  non-local pseudopotentials :   0.283197E+00  0.398869E-02         0.5 %
-  hartree potentials         :   0.457960E-01  0.645014E-03         0.1 %
-  ion-ion interaction        :   0.490800E-02  0.691268E-04         0.0 %
-  structure factors          :   0.429788E-01  0.605335E-03         0.1 %
-  phase factors              :   0.159990E-04  0.225338E-06         0.0 %
-  masking and packing        :   0.116585E+01  0.164204E-01         2.0 %
-  queue fft                  :   0.105815E+02  0.149035E+00        18.0 %
-  queue fft (serial)         :   0.611549E+01  0.861337E-01        10.4 %
-  queue fft (message passing):   0.422100E+01  0.594507E-01         7.2 %
-  non-local psp FFM          :   0.153542E+00  0.216256E-02         0.3 %
-  non-local psp FMF          :   0.782990E-01  0.110280E-02         0.1 %
-  non-local psp FFM A        :   0.238308E-01  0.335646E-03         0.0 %
-  non-local psp FFM B        :   0.915100E-01  0.128887E-02         0.2 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 17:42:30 2021  <<<
+  total time                 :   0.223104E+02  0.314230E+00       100.0 %
+  i/o time                   :   0.281876E+01  0.397008E-01        12.6 %
+  FFTs                       :   0.578972E+01  0.815454E-01        26.0 %
+  dot products               :   0.954946E-01  0.134499E-02         0.4 %
+  geodesic                   :   0.178582E+00  0.251524E-02         0.8 %
+  ffm_dgemm                  :   0.284486E-01  0.400685E-03         0.1 %
+  fmf_dgemm                  :   0.122569E+00  0.172632E-02         0.5 %
+  mmm_dgemm                  :   0.832813E-03  0.117298E-04         0.0 %
+  m_diagonalize              :   0.126028E-02  0.177504E-04         0.0 %
+  exchange correlation       :   0.136627E+02  0.192433E+00        61.2 %
+  local pseudopotentials     :   0.770588E-03  0.108534E-04         0.0 %
+  non-local pseudopotentials :   0.979735E-01  0.137991E-02         0.4 %
+  hartree potentials         :   0.192196E-01  0.270699E-03         0.1 %
+  ion-ion interaction        :   0.165234E-02  0.232724E-04         0.0 %
+  structure factors          :   0.151809E-01  0.213815E-03         0.1 %
+  phase factors              :   0.141970E-04  0.199958E-06         0.0 %
+  masking and packing        :   0.555143E+00  0.781892E-02         2.5 %
+  queue fft                  :   0.364577E+01  0.513488E-01        16.3 %
+  queue fft (serial)         :   0.213939E+01  0.301322E-01         9.6 %
+  queue fft (message passing):   0.140879E+01  0.198422E-01         6.3 %
+  non-local psp FFM          :   0.627682E-01  0.884059E-03         0.3 %
+  non-local psp FMF          :   0.219533E-01  0.309201E-03         0.1 %
+  non-local psp FFM A        :   0.874849E-02  0.123218E-03         0.0 %
+  non-local psp FFM B        :   0.325369E-01  0.458266E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:54:32 2021  <<<
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -637,29 +647,35 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 17:42:30 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 13:54:32 2021  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:O.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ O.vpp                                             
+ 
  Generated formatted_filename: ./O.vpp
- pseudopotential is not correctly formatted:H.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ H.vpp                                             
+ 
  Generated formatted_filename: ./H.vpp
  Error reading psi - bad grid
- nfft :                   70                   70                   70
- ngrid:                   80                   80                   80
+ nfft :                       70                       70 
+                       70
+ ngrid:                       80                       80 
+                       80
  Error reading psi - bad grid
- nfft :                   70                   70                   70
- ngrid:                   80                   80                   80
+ nfft :                       70                       70 
+                       70
+ ngrid:                       80                       80 
+                       80
  Error reading psi - bad grid
-
+ 
  Grid is being converted:
  ------------------------
-
+ 
  To turn off automatic grid conversion:
-
+ 
  set nwpw:psi_nogrid .false.
-
+ 
  old_filename: pspw_beef_H2O1.movecs                             
  new_filename: pspw_beef_H2O1.movecs                             
  converting  :  70x 70x 70 -->  80x 80x 80
@@ -674,9 +690,9 @@ converting .... psi:    4 spin: 2
 
  input psi filename:./pspw_beef_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -694,7 +710,7 @@ converting .... psi:    4 spin: 2
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -702,7 +718,7 @@ converting .... psi:    4 spin: 2
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -724,8 +740,8 @@ converting .... psi:    4 spin: 2
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff= 75.000  fft= 80x 80x 80(   124025 waves    62013 per task)
-      wavefnc cutoff= 37.500  fft= 80x 80x 80(    43828 waves    21914 per task)
+      density cutoff= 75.000  fft= 80x 80x 80(   124025 waves    41341 per task)
+      wavefnc cutoff= 37.500  fft= 80x 80x 80(    43828 waves    14609 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -742,17 +758,17 @@ converting .... psi:    4 spin: 2
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 17:42:38 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 13:54:37 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
       10   -0.1725401136E+02   -0.69114E-06    0.25331E-03
-      20   -0.1725401361E+02   -0.97606E-07    0.47403E-07
+      20   -0.1725401361E+02   -0.97605E-07    0.47403E-07
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 17:43:22 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:54:54 2021  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
  total     energy    :  -0.1725401361E+02 (   -0.57513E+01/ion)
@@ -778,10 +794,10 @@ converting .... psi:    4 spin: 2
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    3.8035574689843088E-010
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =    3.8034819738186343E-010
+ 
 
 
 == Center of Charge ==
@@ -798,7 +814,7 @@ mu   =  (    0.0000,    0.6636,    0.0000 ) au
 |mu| =     0.6636 au,       1.6867 Debye
 
  output psi filename:./pspw_beef_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -806,40 +822,40 @@ mu   =  (    0.0000,    0.6636,    0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.793801E+01
-  main loop   :   0.440114E+02
-  epilogue    :   0.159958E+00
-  total       :   0.521094E+02
-  cputime/step:   0.956770E+00       (      46 evalulations,      17 linesearches)
+  prologue    :   0.471083E+01
+  main loop   :   0.170525E+02
+  epilogue    :   0.123613E+00
+  total       :   0.218869E+02
+  cputime/step:   0.370706E+00       (      46 evalulations,      17 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.521099E+02  0.113282E+01       100.0 %
-  i/o time                   :   0.524592E+01  0.114042E+00        10.1 %
-  FFTs                       :   0.121646E+02  0.264448E+00        23.3 %
-  dot products               :   0.260561E+00  0.566438E-02         0.5 %
-  geodesic                   :   0.474250E+00  0.103098E-01         0.9 %
-  ffm_dgemm                  :   0.710120E-01  0.154374E-02         0.1 %
-  fmf_dgemm                  :   0.353873E+00  0.769289E-02         0.7 %
-  mmm_dgemm                  :   0.141300E-02  0.307174E-04         0.0 %
-  m_diagonalize              :   0.989992E-03  0.215216E-04         0.0 %
-  exchange correlation       :   0.310159E+02  0.674260E+00        59.5 %
-  local pseudopotentials     :   0.422900E-02  0.919348E-04         0.0 %
-  non-local pseudopotentials :   0.329993E+00  0.717376E-02         0.6 %
-  hartree potentials         :   0.483440E-01  0.105096E-02         0.1 %
-  ion-ion interaction        :   0.621600E-02  0.135130E-03         0.0 %
-  structure factors          :   0.517949E-01  0.112598E-02         0.1 %
-  phase factors              :   0.110000E-04  0.239130E-06         0.0 %
-  masking and packing        :   0.125228E+01  0.272235E-01         2.4 %
-  queue fft                  :   0.854667E+01  0.185797E+00        16.4 %
-  queue fft (serial)         :   0.383861E+01  0.834480E-01         7.4 %
-  queue fft (message passing):   0.446542E+01  0.970743E-01         8.6 %
-  non-local psp FFM          :   0.164580E+00  0.357783E-02         0.3 %
-  non-local psp FMF          :   0.106479E+00  0.231476E-02         0.2 %
-  non-local psp FFM A        :   0.273899E-01  0.595433E-03         0.1 %
-  non-local psp FFM B        :   0.106972E+00  0.232548E-02         0.2 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 17:43:22 2021  <<<
+  total time                 :   0.218878E+02  0.475822E+00       100.0 %
+  i/o time                   :   0.420425E+01  0.913968E-01        19.2 %
+  FFTs                       :   0.507383E+01  0.110301E+00        23.2 %
+  dot products               :   0.108117E+00  0.235036E-02         0.5 %
+  geodesic                   :   0.182747E+00  0.397275E-02         0.8 %
+  ffm_dgemm                  :   0.266982E-01  0.580395E-03         0.1 %
+  fmf_dgemm                  :   0.138494E+00  0.301075E-02         0.6 %
+  mmm_dgemm                  :   0.602529E-03  0.130985E-04         0.0 %
+  m_diagonalize              :   0.741625E-03  0.161223E-04         0.0 %
+  exchange correlation       :   0.124506E+02  0.270666E+00        56.9 %
+  local pseudopotentials     :   0.155262E-02  0.337527E-04         0.0 %
+  non-local pseudopotentials :   0.132030E+00  0.287022E-02         0.6 %
+  hartree potentials         :   0.229764E-01  0.499487E-03         0.1 %
+  ion-ion interaction        :   0.231050E-02  0.502283E-04         0.0 %
+  structure factors          :   0.189116E-01  0.411122E-03         0.1 %
+  phase factors              :   0.156030E-04  0.339196E-06         0.0 %
+  masking and packing        :   0.611240E+00  0.132878E-01         2.8 %
+  queue fft                  :   0.299785E+01  0.651707E-01        13.7 %
+  queue fft (serial)         :   0.136375E+01  0.296468E-01         6.2 %
+  queue fft (message passing):   0.152519E+01  0.331564E-01         7.0 %
+  non-local psp FFM          :   0.754742E-01  0.164074E-02         0.3 %
+  non-local psp FMF          :   0.379471E-01  0.824936E-03         0.2 %
+  non-local psp FFM A        :   0.109944E-01  0.239009E-03         0.1 %
+  non-local psp FFM B        :   0.417484E-01  0.907573E-03         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:54:54 2021  <<<
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -855,29 +871,35 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 17:43:22 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 13:54:54 2021  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:O.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ O.vpp                                             
+ 
  Generated formatted_filename: ./O.vpp
- pseudopotential is not correctly formatted:H.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ H.vpp                                             
+ 
  Generated formatted_filename: ./H.vpp
  Error reading psi - bad grid
- nfft :                   80                   80                   80
- ngrid:                   96                   96                   96
+ nfft :                       80                       80 
+                       80
+ ngrid:                       96                       96 
+                       96
  Error reading psi - bad grid
- nfft :                   80                   80                   80
- ngrid:                   96                   96                   96
+ nfft :                       80                       80 
+                       80
+ ngrid:                       96                       96 
+                       96
  Error reading psi - bad grid
-
+ 
  Grid is being converted:
  ------------------------
-
+ 
  To turn off automatic grid conversion:
-
+ 
  set nwpw:psi_nogrid .false.
-
+ 
  old_filename: pspw_beef_H2O1.movecs                             
  new_filename: pspw_beef_H2O1.movecs                             
  converting  :  80x 80x 80 -->  96x 96x 96
@@ -892,9 +914,9 @@ converting .... psi:    4 spin: 2
 
  input psi filename:./pspw_beef_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -912,7 +934,7 @@ converting .... psi:    4 spin: 2
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -920,7 +942,205 @@ converting .... psi:    4 spin: 2
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:55:02 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726647222E+02   -0.67732E-06    0.29482E-03
+      20   -0.1726647469E+02   -0.94256E-07    0.66600E-07
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:55:33 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726647469E+02 (   -0.57555E+01/ion)
+ total orbital energy:  -0.3958407997E+01 (   -0.49480E+00/electron)
+ hartree   energy    :   0.1690282315E+02 (    0.21129E+01/electron)
+ exc-corr  energy    :  -0.4306215274E+01 (   -0.53828E+00/electron)
+ ion-ion   energy    :   0.2366648438E+01 (    0.78888E+00/ion)
+
+ kinetic (planewave) :   0.1246046720E+02 (    0.15576E+01/electron)
+ V_local (planewave) :  -0.4341880451E+02 (   -0.54274E+01/electron)
+ V_nl    (planewave) :  -0.1271393702E+01 (   -0.15892E+00/electron)
+ V_Coul  (planewave) :   0.3380564630E+02 (    0.42257E+01/electron)
+ V_xc.   (planewave) :  -0.5534323297E+01 (   -0.69179E+00/electron)
+ Virial Coefficient  :  -0.1317677334E+01
+
+ orbital energies:
+    -0.2587615E+00 (  -7.041eV)    -0.2587615E+00 (  -7.041eV)
+    -0.3184337E+00 (  -8.665eV)    -0.3184337E+00 (  -8.665eV)
+    -0.4956911E+00 ( -13.489eV)    -0.4956911E+00 ( -13.489eV)
+    -0.9063177E+00 ( -24.662eV)    -0.9063177E+00 ( -24.662eV)
+
+ Total PSPW energy     :  -0.1726647469E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =    7.9665163355002733E-011
+ 
+
+
+== Center of Charge ==
+
+spin up     (   -0.0000,    0.0533,    0.0000 )
+spin down   (    0.0000,    0.0533,   -0.0000 )
+     total  (   -0.0000,    0.0533,   -0.0000 )
+ionic       (    0.0000,    0.1375,    0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.6732,    0.0000 ) au
+|mu| =     0.6732 au,       1.7109 Debye
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.770950E+01
+  main loop   :   0.310101E+02
+  epilogue    :   0.172448E+00
+  total       :   0.388920E+02
+  cputime/step:   0.659788E+00       (      47 evalulations,      18 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.388932E+02  0.827514E+00       100.0 %
+  i/o time                   :   0.713264E+01  0.151758E+00        18.3 %
+  FFTs                       :   0.909765E+01  0.193567E+00        23.4 %
+  dot products               :   0.265386E+00  0.564650E-02         0.7 %
+  geodesic                   :   0.353144E+00  0.751371E-02         0.9 %
+  ffm_dgemm                  :   0.419598E-01  0.892763E-03         0.1 %
+  fmf_dgemm                  :   0.237429E+00  0.505168E-02         0.6 %
+  mmm_dgemm                  :   0.718056E-03  0.152778E-04         0.0 %
+  m_diagonalize              :   0.787650E-03  0.167585E-04         0.0 %
+  exchange correlation       :   0.223840E+02  0.476256E+00        57.6 %
+  local pseudopotentials     :   0.263668E-02  0.560996E-04         0.0 %
+  non-local pseudopotentials :   0.251643E+00  0.535411E-02         0.6 %
+  hartree potentials         :   0.361150E-01  0.768405E-03         0.1 %
+  ion-ion interaction        :   0.381104E-02  0.810859E-04         0.0 %
+  structure factors          :   0.290732E-01  0.618579E-03         0.1 %
+  phase factors              :   0.172950E-04  0.367979E-06         0.0 %
+  masking and packing        :   0.112750E+01  0.239894E-01         2.9 %
+  queue fft                  :   0.558696E+01  0.118872E+00        14.4 %
+  queue fft (serial)         :   0.244754E+01  0.520754E-01         6.3 %
+  queue fft (message passing):   0.293831E+01  0.625172E-01         7.6 %
+  non-local psp FFM          :   0.159492E+00  0.339345E-02         0.4 %
+  non-local psp FMF          :   0.593401E-01  0.126256E-02         0.2 %
+  non-local psp FFM A        :   0.181739E-01  0.386679E-03         0.0 %
+  non-local psp FFM B        :   0.674400E-01  0.143489E-02         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:55:33 2021  <<<
+
+ Task  times  cpu:       91.4s     wall:       95.1s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:55:33 2021  <<<
+          ================ input data ========================
+ wavefunction adjust, new psi:
+ pspw_beef_H2O1.movecs                             
+ -   spin, nalpha, nbeta:                        1                        4 
+                        0
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
 
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
 
  total charge:   0.000
 
@@ -942,8 +1162,8 @@ converting .... psi:    4 spin: 2
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -960,6 +1180,3141 @@ converting .... psi:    4 spin: 2
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 17:43:36 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 13:55:34 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
+     -  15 steepest descent iterations performed
+      10   -0.1726647477E+02   -0.25545E-07    0.10684E-08
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:55:40 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726647477E+02 (   -0.57555E+01/ion)
+ total orbital energy:  -0.3958284041E+01 (   -0.98957E+00/electron)
+ hartree   energy    :   0.1690295530E+02 (    0.42257E+01/electron)
+ exc-corr  energy    :  -0.4306244738E+01 (   -0.10766E+01/electron)
+ ion-ion   energy    :   0.2366648438E+01 (    0.78888E+00/ion)
+
+ kinetic (planewave) :   0.1246048370E+02 (    0.31151E+01/electron)
+ V_local (planewave) :  -0.4341895438E+02 (   -0.10855E+02/electron)
+ V_nl    (planewave) :  -0.1271363094E+01 (   -0.31784E+00/electron)
+ V_Coul  (planewave) :   0.3380591060E+02 (    0.84515E+01/electron)
+ V_xc.   (planewave) :  -0.5534360874E+01 (   -0.13836E+01/electron)
+ Virial Coefficient  :  -0.1317666965E+01
+
+ orbital energies:
+    -0.2587438E+00 (  -7.041eV)
+    -0.3184175E+00 (  -8.665eV)
+    -0.4956798E+00 ( -13.488eV)
+    -0.9063009E+00 ( -24.662eV)
+
+ Total PSPW energy     :  -0.1726647477E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (   -0.0000,    0.0533,    0.0000 )
+spin down   (   -0.0000,    0.0533,    0.0000 )
+     total  (   -0.0000,    0.0533,    0.0000 )
+ionic       (    0.0000,    0.1375,    0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.6732,   -0.0000 ) au
+|mu| =     0.6732 au,       1.7110 Debye
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.877425E+00
+  main loop   :   0.604153E+01
+  epilogue    :   0.211633E+00
+  total       :   0.713059E+01
+  cputime/step:   0.317976E+00       (      19 evalulations,       1 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.713138E+01  0.375336E+00       100.0 %
+  i/o time                   :   0.312144E+00  0.164286E-01         4.4 %
+  FFTs                       :   0.202544E+01  0.106602E+00        28.4 %
+  dot products               :   0.280304E-01  0.147529E-02         0.4 %
+  geodesic                   :   0.580927E-02  0.305751E-03         0.1 %
+  ffm_dgemm                  :   0.149432E-01  0.786484E-03         0.2 %
+  fmf_dgemm                  :   0.882005E-02  0.464213E-03         0.1 %
+  mmm_dgemm                  :   0.149790E-03  0.788368E-05         0.0 %
+  m_diagonalize              :   0.729640E-04  0.384021E-05         0.0 %
+  exchange correlation       :   0.421658E+01  0.221925E+00        59.1 %
+  local pseudopotentials     :   0.215456E-02  0.113398E-03         0.0 %
+  non-local pseudopotentials :   0.615220E-01  0.323800E-02         0.9 %
+  hartree potentials         :   0.843310E-02  0.443847E-03         0.1 %
+  ion-ion interaction        :   0.189489E-02  0.997311E-04         0.0 %
+  structure factors          :   0.124015E-01  0.652710E-03         0.2 %
+  phase factors              :   0.169560E-04  0.892421E-06         0.0 %
+  masking and packing        :   0.241988E+00  0.127362E-01         3.4 %
+  queue fft                  :   0.107016E+01  0.563245E-01        15.0 %
+  queue fft (serial)         :   0.479412E+00  0.252322E-01         6.7 %
+  queue fft (message passing):   0.549673E+00  0.289301E-01         7.7 %
+  non-local psp FFM          :   0.376552E-01  0.198185E-02         0.5 %
+  non-local psp FMF          :   0.114875E-01  0.604605E-03         0.2 %
+  non-local psp FFM A        :   0.749428E-02  0.394436E-03         0.1 %
+  non-local psp FFM B        :   0.155897E-01  0.820512E-03         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:55:40 2021  <<<
+
+ Task  times  cpu:        6.7s     wall:        7.1s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ 
+  Deleted DRIVER restart files 
+ 
+ 
+ 
+                           NWChem Geometry Optimization
+                           ----------------------------
+ 
+ 
+ 
+ 
+                             pspw_beef QA test for H2O
+ 
+ 
+ maximum gradient threshold         (gmax) =   0.000450
+ rms gradient threshold             (grms) =   0.000300
+ maximum cartesian step threshold   (xmax) =   0.001800
+ rms cartesian step threshold       (xrms) =   0.001200
+ fixed trust radius                (trust) =   0.300000
+ maximum step size to saddle      (sadstp) =   0.100000
+ energy precision                  (eprec) =   1.0D-07
+ maximum number of steps          (nptopt) =   30
+ initial hessian option           (inhess) =    0
+ line search option               (linopt) =    1
+ hessian update option            (modupd) =    1
+ saddle point option              (modsad) =    0
+ initial eigen-mode to follow     (moddir) =    0
+ initial variable to follow       (vardir) =    0
+ follow first negative mode     (firstneg) =    T
+ apply conjugacy                    (opcg) =    F
+ source of zmatrix                         =           
+
+
+          -------------------
+          Energy Minimization
+          -------------------
+
+ 
+ Using diagonal initial Hessian 
+
+          --------
+          Step   0
+          --------
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000     0.00000000    -0.05890000     0.00000000
+    2 H                    1.0000    -0.81100000     0.46770000     0.00000000
+    3 H                    1.0000     0.81100000     0.46770000     0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.0823094384
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+     0.0000000000     0.8772108039     0.0000000000
+ 
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:55:40 2021  <<<
+          ================ input data ========================
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
+
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:55:41 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726647481E+02   -0.39397E-07    0.37573E-09
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:55:42 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726647481E+02 (   -0.57555E+01/ion)
+ total orbital energy:  -0.3958266139E+01 (   -0.98957E+00/electron)
+ hartree   energy    :   0.1690297314E+02 (    0.42257E+01/electron)
+ exc-corr  energy    :  -0.4306244912E+01 (   -0.10766E+01/electron)
+ ion-ion   energy    :   0.2366648438E+01 (    0.78888E+00/ion)
+
+ kinetic (planewave) :   0.1246055335E+02 (    0.31151E+01/electron)
+ V_local (planewave) :  -0.4341900129E+02 (   -0.10855E+02/electron)
+ V_nl    (planewave) :  -0.1271403527E+01 (   -0.31785E+00/electron)
+ V_Coul  (planewave) :   0.3380594628E+02 (    0.84515E+01/electron)
+ V_xc.   (planewave) :  -0.5534360945E+01 (   -0.13836E+01/electron)
+ Virial Coefficient  :  -0.1317663753E+01
+
+ orbital energies:
+    -0.2587416E+00 (  -7.041eV)
+    -0.3184160E+00 (  -8.665eV)
+    -0.4956775E+00 ( -13.488eV)
+    -0.9062979E+00 ( -24.662eV)
+
+ Total PSPW energy     :  -0.1726647481E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (   -0.0000,    0.0533,    0.0000 )
+spin down   (   -0.0000,    0.0533,    0.0000 )
+     total  (   -0.0000,    0.0533,    0.0000 )
+ionic       (    0.0000,    0.1375,    0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.6732,   -0.0000 ) au
+|mu| =     0.6732 au,       1.7110 Debye
+
+
+Translation force removed: (   -0.00000    0.00609    0.00000)
+
+
+          =============  Ion Gradients =================
+ Ion Forces:
+        1 O    (   -0.000000    0.002678    0.000000 )
+        2 H    (    0.029895   -0.010709   -0.000001 )
+        3 H    (   -0.029895   -0.010709   -0.000001 )
+        C.O.M. (    0.000000    0.000000    0.000000 )
+          ===============================================
+          |F|       =   0.449888E-01
+          |F|/nion  =   0.149963E-01
+          max|Fatom|=   0.317555E-01 (   1.633eV/Angstrom)
+
+
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.707604E+00
+  main loop   :   0.128822E+01
+  epilogue    :   0.100502E+00
+  total       :   0.209632E+01
+  cputime/step:   0.322054E+00       (       4 evalulations,       1 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.209719E+01  0.524298E+00       100.0 %
+  i/o time                   :   0.220134E+00  0.550336E-01        10.5 %
+  FFTs                       :   0.396159E+00  0.990398E-01        18.9 %
+  dot products               :   0.137665E-01  0.344162E-02         0.7 %
+  geodesic                   :   0.582193E-02  0.145548E-02         0.3 %
+  ffm_dgemm                  :   0.120647E-02  0.301618E-03         0.1 %
+  fmf_dgemm                  :   0.489551E-02  0.122388E-02         0.2 %
+  mmm_dgemm                  :   0.219830E-04  0.549575E-05         0.0 %
+  m_diagonalize              :   0.713570E-04  0.178392E-04         0.0 %
+  exchange correlation       :   0.848003E+00  0.212001E+00        40.4 %
+  local pseudopotentials     :   0.538165E-02  0.134541E-02         0.3 %
+  non-local pseudopotentials :   0.184733E-01  0.461832E-02         0.9 %
+  hartree potentials         :   0.367396E-02  0.918491E-03         0.2 %
+  ion-ion interaction        :   0.676848E-02  0.169212E-02         0.3 %
+  structure factors          :   0.666586E-02  0.166647E-02         0.3 %
+  phase factors              :   0.167890E-04  0.419725E-05         0.0 %
+  masking and packing        :   0.655384E-01  0.163846E-01         3.1 %
+  queue fft                  :   0.224903E+00  0.562258E-01        10.7 %
+  queue fft (serial)         :   0.100684E+00  0.251709E-01         4.8 %
+  queue fft (message passing):   0.115666E+00  0.289164E-01         5.5 %
+  non-local psp FFM          :   0.749665E-02  0.187416E-02         0.4 %
+  non-local psp FMF          :   0.244082E-02  0.610205E-03         0.1 %
+  non-local psp FFM A        :   0.159803E-02  0.399507E-03         0.1 %
+  non-local psp FFM B        :   0.329103E-02  0.822757E-03         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:55:42 2021  <<<
+
+@ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+@ ---- ---------------- -------- -------- -------- -------- -------- --------
+@    0     -17.26647481  0.0D+00  0.02990  0.01500  0.00000  0.00000    104.4
+                                                                    
+
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:55:42 2021  <<<
+          ================ input data ========================
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
+
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:55:43 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726609424E+02   -0.65711E-03    0.54191E-01
+      20   -0.1726742657E+02   -0.22243E-04    0.82380E-04
+      30   -0.1726749476E+02   -0.14002E-05    0.20534E-05
+      40   -0.1726749847E+02   -0.86381E-07    0.41352E-07
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:56:13 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726749847E+02 (   -0.57558E+01/ion)
+ total orbital energy:  -0.4008552663E+01 (   -0.10021E+01/electron)
+ hartree   energy    :   0.1697097200E+02 (    0.42427E+01/electron)
+ exc-corr  energy    :  -0.4317549893E+01 (   -0.10794E+01/electron)
+ ion-ion   energy    :   0.2480307596E+01 (    0.82677E+00/ion)
+
+ kinetic (planewave) :   0.1246918414E+02 (    0.31173E+01/electron)
+ V_local (planewave) :  -0.4361437390E+02 (   -0.10904E+02/electron)
+ V_nl    (planewave) :  -0.1256038423E+01 (   -0.31401E+00/electron)
+ V_Coul  (planewave) :   0.3394194400E+02 (    0.84855E+01/electron)
+ V_xc.   (planewave) :  -0.5549268493E+01 (   -0.13873E+01/electron)
+ Virial Coefficient  :  -0.1321476739E+01
+
+ orbital energies:
+    -0.2624047E+00 (  -7.140eV)
+    -0.3485104E+00 (  -9.484eV)
+    -0.4706484E+00 ( -12.807eV)
+    -0.9227128E+00 ( -25.108eV)
+
+ Total PSPW energy     :  -0.1726749847E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (   -0.0000,   -0.0401,    0.0000 )
+spin down   (   -0.0000,   -0.0401,    0.0000 )
+     total  (   -0.0000,   -0.0401,    0.0000 )
+ionic       (   -0.0000,    0.0559,   -0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.7678,   -0.0000 ) au
+|mu| =     0.7678 au,       1.9514 Debye
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.752923E+00
+  main loop   :   0.306695E+02
+  epilogue    :   0.916443E-01
+  total       :   0.315140E+02
+  cputime/step:   0.322836E+00       (      95 evalulations,      39 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.315150E+02  0.331737E+00       100.0 %
+  i/o time                   :   0.214654E+00  0.225951E-02         0.7 %
+  FFTs                       :   0.976789E+01  0.102820E+00        31.0 %
+  dot products               :   0.203420E+00  0.214126E-02         0.6 %
+  geodesic                   :   0.337073E+00  0.354813E-02         1.1 %
+  ffm_dgemm                  :   0.449489E-01  0.473147E-03         0.1 %
+  fmf_dgemm                  :   0.238022E+00  0.250550E-02         0.8 %
+  mmm_dgemm                  :   0.118795E-02  0.125047E-04         0.0 %
+  m_diagonalize              :   0.144134E-02  0.151720E-04         0.0 %
+  exchange correlation       :   0.207658E+02  0.218587E+00        65.9 %
+  local pseudopotentials     :   0.235498E-02  0.247893E-04         0.0 %
+  non-local pseudopotentials :   0.305517E+00  0.321597E-02         1.0 %
+  hartree potentials         :   0.715591E-01  0.753254E-03         0.2 %
+  ion-ion interaction        :   0.766060E-02  0.806379E-04         0.0 %
+  structure factors          :   0.584602E-01  0.615370E-03         0.2 %
+  phase factors              :   0.168120E-04  0.176968E-06         0.0 %
+  masking and packing        :   0.118181E+01  0.124401E-01         3.7 %
+  queue fft                  :   0.563038E+01  0.592672E-01        17.9 %
+  queue fft (serial)         :   0.242961E+01  0.255749E-01         7.7 %
+  queue fft (message passing):   0.298432E+01  0.314139E-01         9.5 %
+  non-local psp FFM          :   0.183345E+00  0.192995E-02         0.6 %
+  non-local psp FMF          :   0.586993E-01  0.617887E-03         0.2 %
+  non-local psp FFM A        :   0.410268E-01  0.431861E-03         0.1 %
+  non-local psp FFM B        :   0.792575E-01  0.834289E-03         0.3 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:56:14 2021  <<<
+ Line search: 
+     step= 1.00 grad=-8.6D-03 hess= 7.6D-03 energy=    -17.267498 mode=downhill
+ new step= 0.57                   predicted energy=    -17.268918
+
+          --------
+          Step   1
+          --------
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.00000000    -0.09810946     0.00000000
+    2 H                    1.0000    -0.75896958     0.48730473    -0.00000000
+    3 H                    1.0000     0.75896958     0.48730473    -0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.1819311639
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0000000541     0.3585448210     0.0000000000
+ 
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:56:14 2021  <<<
+          ================ input data ========================
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
+
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:56:14 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726868276E+02   -0.12546E-03    0.10298E-01
+      20   -0.1726891990E+02   -0.36991E-05    0.15371E-04
+      30   -0.1726893145E+02   -0.24647E-06    0.28230E-06
+      40   -0.1726893195E+02   -0.74788E-07    0.59656E-08
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:56:41 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726893195E+02 (   -0.57563E+01/ion)
+ total orbital energy:  -0.3991605247E+01 (   -0.99790E+00/electron)
+ hartree   energy    :   0.1695460856E+02 (    0.42387E+01/electron)
+ exc-corr  energy    :  -0.4315254006E+01 (   -0.10788E+01/electron)
+ ion-ion   energy    :   0.2446432203E+01 (    0.81548E+00/ion)
+
+ kinetic (planewave) :   0.1247398249E+02 (    0.31185E+01/electron)
+ V_local (planewave) :  -0.4356250528E+02 (   -0.10891E+02/electron)
+ V_nl    (planewave) :  -0.1266195914E+01 (   -0.31655E+00/electron)
+ V_Coul  (planewave) :   0.3390921712E+02 (    0.84773E+01/electron)
+ V_xc.   (planewave) :  -0.5546103662E+01 (   -0.13865E+01/electron)
+ Virial Coefficient  :  -0.1319994456E+01
+
+ orbital energies:
+    -0.2610058E+00 (  -7.102eV)
+    -0.3353440E+00 (  -9.125eV)
+    -0.4833909E+00 ( -13.154eV)
+    -0.9160620E+00 ( -24.928eV)
+
+ Total PSPW energy     :  -0.1726893195E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (   -0.0000,    0.0000,    0.0000 )
+spin down   (   -0.0000,    0.0000,    0.0000 )
+     total  (   -0.0000,    0.0000,    0.0000 )
+ionic       (   -0.0000,    0.0912,   -0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.7293,   -0.0000 ) au
+|mu| =     0.7293 au,       1.8536 Debye
+
+
+Translation force removed: (    0.00000    0.01696    0.00000)
+
+
+          =============  Ion Gradients =================
+ Ion Forces:
+        1 O    (    0.000000    0.006969    0.000000 )
+        2 H    (    0.012709   -0.027868   -0.000000 )
+        3 H    (   -0.012709   -0.027868   -0.000000 )
+        C.O.M. (    0.000000    0.000000   -0.000000 )
+          ===============================================
+          |F|       =   0.438728E-01
+          |F|/nion  =   0.146243E-01
+          max|Fatom|=   0.306288E-01 (   1.575eV/Angstrom)
+
+
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.741090E+00
+  main loop   :   0.267281E+02
+  epilogue    :   0.988727E-01
+  total       :   0.275681E+02
+  cputime/step:   0.325953E+00       (      82 evalulations,      34 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.275691E+02  0.336208E+00       100.0 %
+  i/o time                   :   0.217758E+00  0.265559E-02         0.8 %
+  FFTs                       :   0.839293E+01  0.102353E+00        30.4 %
+  dot products               :   0.221819E+00  0.270511E-02         0.8 %
+  geodesic                   :   0.285314E+00  0.347944E-02         1.0 %
+  ffm_dgemm                  :   0.386193E-01  0.470967E-03         0.1 %
+  fmf_dgemm                  :   0.222510E+00  0.271353E-02         0.8 %
+  mmm_dgemm                  :   0.105639E-02  0.128828E-04         0.0 %
+  m_diagonalize              :   0.126313E-02  0.154040E-04         0.0 %
+  exchange correlation       :   0.181015E+02  0.220750E+00        65.7 %
+  local pseudopotentials     :   0.535815E-02  0.653433E-04         0.0 %
+  non-local pseudopotentials :   0.314843E+00  0.383955E-02         1.1 %
+  hartree potentials         :   0.618438E-01  0.754193E-03         0.2 %
+  ion-ion interaction        :   0.115029E-01  0.140279E-03         0.0 %
+  structure factors          :   0.533215E-01  0.650262E-03         0.2 %
+  phase factors              :   0.155090E-04  0.189134E-06         0.0 %
+  masking and packing        :   0.106578E+01  0.129973E-01         3.9 %
+  queue fft                  :   0.484445E+01  0.590787E-01        17.6 %
+  queue fft (serial)         :   0.208963E+01  0.254832E-01         7.6 %
+  queue fft (message passing):   0.257228E+01  0.313693E-01         9.3 %
+  non-local psp FFM          :   0.202071E+00  0.246428E-02         0.7 %
+  non-local psp FMF          :   0.507942E-01  0.619441E-03         0.2 %
+  non-local psp FFM A        :   0.351248E-01  0.428352E-03         0.1 %
+  non-local psp FFM B        :   0.841609E-01  0.102635E-02         0.3 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:56:41 2021  <<<
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    1     -17.26893195 -2.5D-03  0.02787  0.01462  0.05535  0.09832    163.5
+                                                                    
+
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:56:41 2021  <<<
+          ================ input data ========================
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
+
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:56:42 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726905133E+02   -0.98578E-04    0.11236E-01
+      20   -0.1726925176E+02   -0.28139E-05    0.89506E-05
+      30   -0.1726925876E+02   -0.12976E-06    0.23877E-06
+      40   -0.1726925886E+02   -0.98067E-07    0.45163E-09
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:57:08 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726925886E+02 (   -0.57564E+01/ion)
+ total orbital energy:  -0.4057712871E+01 (   -0.10144E+01/electron)
+ hartree   energy    :   0.1716610990E+02 (    0.42915E+01/electron)
+ exc-corr  energy    :  -0.4351744225E+01 (   -0.10879E+01/electron)
+ ion-ion   energy    :   0.2712360560E+01 (    0.90412E+00/ion)
+
+ kinetic (planewave) :   0.1263352358E+02 (    0.31584E+01/electron)
+ V_local (planewave) :  -0.4410002982E+02 (   -0.11025E+02/electron)
+ V_nl    (planewave) :  -0.1329478852E+01 (   -0.33237E+00/electron)
+ V_Coul  (planewave) :   0.3433221980E+02 (    0.85831E+01/electron)
+ V_xc.   (planewave) :  -0.5593947578E+01 (   -0.13985E+01/electron)
+ Virial Coefficient  :  -0.1321186156E+01
+
+ orbital energies:
+    -0.2634154E+00 (  -7.168eV)
+    -0.3327491E+00 (  -9.055eV)
+    -0.5024588E+00 ( -13.673eV)
+    -0.9302332E+00 ( -25.313eV)
+
+ Total PSPW energy     :  -0.1726925886E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (   -0.0000,    0.0340,    0.0000 )
+spin down   (   -0.0000,    0.0340,    0.0000 )
+     total  (   -0.0000,    0.0340,    0.0000 )
+ionic       (   -0.0000,    0.1225,   -0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.7081,   -0.0000 ) au
+|mu| =     0.7081 au,       1.7997 Debye
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.774928E+00
+  main loop   :   0.256864E+02
+  epilogue    :   0.938303E-01
+  total       :   0.265551E+02
+  cputime/step:   0.325144E+00       (      79 evalulations,      31 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.265560E+02  0.336152E+00       100.0 %
+  i/o time                   :   0.217318E+00  0.275086E-02         0.8 %
+  FFTs                       :   0.810628E+01  0.102611E+00        30.5 %
+  dot products               :   0.169121E+00  0.214077E-02         0.6 %
+  geodesic                   :   0.253915E+00  0.321411E-02         1.0 %
+  ffm_dgemm                  :   0.355073E-01  0.449460E-03         0.1 %
+  fmf_dgemm                  :   0.190638E+00  0.241313E-02         0.7 %
+  mmm_dgemm                  :   0.983014E-03  0.124432E-04         0.0 %
+  m_diagonalize              :   0.112611E-02  0.142546E-04         0.0 %
+  exchange correlation       :   0.174817E+02  0.221288E+00        65.8 %
+  local pseudopotentials     :   0.223496E-02  0.282906E-04         0.0 %
+  non-local pseudopotentials :   0.261794E+00  0.331385E-02         1.0 %
+  hartree potentials         :   0.590934E-01  0.748018E-03         0.2 %
+  ion-ion interaction        :   0.978889E-02  0.123910E-03         0.0 %
+  structure factors          :   0.491400E-01  0.622026E-03         0.2 %
+  phase factors              :   0.165940E-04  0.210051E-06         0.0 %
+  masking and packing        :   0.978951E+00  0.123918E-01         3.7 %
+  queue fft                  :   0.465901E+01  0.589748E-01        17.5 %
+  queue fft (serial)         :   0.204713E+01  0.259131E-01         7.7 %
+  queue fft (message passing):   0.243855E+01  0.308677E-01         9.2 %
+  non-local psp FFM          :   0.160023E+00  0.202560E-02         0.6 %
+  non-local psp FMF          :   0.491127E-01  0.621680E-03         0.2 %
+  non-local psp FFM A        :   0.339947E-01  0.430313E-03         0.1 %
+  non-local psp FFM B        :   0.656988E-01  0.831630E-03         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:57:08 2021  <<<
+ Line search: 
+     step= 1.00 grad=-2.5D-03 hess= 2.2D-03 energy=    -17.269259 mode=downhill
+ new step= 0.58                   predicted energy=    -17.269646
+
+          --------
+          Step   2
+          --------
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.00000000    -0.08283294     0.00000000
+    2 H                    1.0000    -0.75016331     0.47966647    -0.00000000
+    3 H                    1.0000     0.75016332     0.47966647    -0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.3827446405
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0000000384     0.5606238903    -0.0000000000
+ 
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:57:08 2021  <<<
+          ================ input data ========================
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
+
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:57:08 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726961093E+02   -0.17343E-04    0.20447E-02
+      20   -0.1726964394E+02   -0.35981E-06    0.15969E-05
+      30   -0.1726964480E+02   -0.96426E-07    0.24745E-07
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:57:29 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726964480E+02 (   -0.57565E+01/ion)
+ total orbital energy:  -0.4029320314E+01 (   -0.10073E+01/electron)
+ hartree   energy    :   0.1707519784E+02 (    0.42688E+01/electron)
+ exc-corr  energy    :  -0.4335977030E+01 (   -0.10840E+01/electron)
+ ion-ion   energy    :   0.2597572350E+01 (    0.86586E+00/ion)
+
+ kinetic (planewave) :   0.1256405287E+02 (    0.31410E+01/electron)
+ V_local (planewave) :  -0.4386847005E+02 (   -0.10967E+02/electron)
+ V_nl    (planewave) :  -0.1302020783E+01 (   -0.32551E+00/electron)
+ V_Coul  (planewave) :   0.3415039568E+02 (    0.85376E+01/electron)
+ V_xc.   (planewave) :  -0.5573278028E+01 (   -0.13933E+01/electron)
+ Virial Coefficient  :  -0.1320702273E+01
+
+ orbital energies:
+    -0.2624088E+00 (  -7.141eV)
+    -0.3338867E+00 (  -9.086eV)
+    -0.4941961E+00 ( -13.448eV)
+    -0.9241686E+00 ( -25.148eV)
+
+ Total PSPW energy     :  -0.1726964480E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (   -0.0000,    0.0195,    0.0000 )
+spin down   (   -0.0000,    0.0195,    0.0000 )
+     total  (   -0.0000,    0.0195,    0.0000 )
+ionic       (   -0.0000,    0.1092,   -0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.7179,   -0.0000 ) au
+|mu| =     0.7179 au,       1.8245 Debye
+
+
+Translation force removed: (    0.00000    0.00120    0.00000)
+
+
+          =============  Ion Gradients =================
+ Ion Forces:
+        1 O    (    0.000000    0.000355    0.000000 )
+        2 H    (    0.000511   -0.001420   -0.000000 )
+        3 H    (   -0.000511   -0.001420   -0.000000 )
+        C.O.M. (   -0.000000   -0.000000    0.000000 )
+          ===============================================
+          |F|       =   0.216287E-02
+          |F|/nion  =   0.720958E-03
+          max|Fatom|=   0.150864E-02 (   0.078eV/Angstrom)
+
+
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.771410E+00
+  main loop   :   0.205710E+02
+  epilogue    :   0.931841E-01
+  total       :   0.214356E+02
+  cputime/step:   0.321422E+00       (      64 evalulations,      25 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.214363E+02  0.334942E+00       100.0 %
+  i/o time                   :   0.212011E+00  0.331267E-02         1.0 %
+  FFTs                       :   0.653968E+01  0.102182E+00        30.5 %
+  dot products               :   0.147050E+00  0.229766E-02         0.7 %
+  geodesic                   :   0.208444E+00  0.325694E-02         1.0 %
+  ffm_dgemm                  :   0.304811E-01  0.476267E-03         0.1 %
+  fmf_dgemm                  :   0.154439E+00  0.241311E-02         0.7 %
+  mmm_dgemm                  :   0.818405E-03  0.127876E-04         0.0 %
+  m_diagonalize              :   0.929267E-03  0.145198E-04         0.0 %
+  exchange correlation       :   0.139289E+02  0.217639E+00        65.0 %
+  local pseudopotentials     :   0.554737E-02  0.866776E-04         0.0 %
+  non-local pseudopotentials :   0.213582E+00  0.333722E-02         1.0 %
+  hartree potentials         :   0.475491E-01  0.742955E-03         0.2 %
+  ion-ion interaction        :   0.963791E-02  0.150592E-03         0.0 %
+  structure factors          :   0.425896E-01  0.665463E-03         0.2 %
+  phase factors              :   0.149550E-04  0.233672E-06         0.0 %
+  masking and packing        :   0.801960E+00  0.125306E-01         3.7 %
+  queue fft                  :   0.373280E+01  0.583250E-01        17.4 %
+  queue fft (serial)         :   0.163386E+01  0.255290E-01         7.6 %
+  queue fft (message passing):   0.196116E+01  0.306431E-01         9.1 %
+  non-local psp FFM          :   0.126849E+00  0.198202E-02         0.6 %
+  non-local psp FMF          :   0.389715E-01  0.608930E-03         0.2 %
+  non-local psp FFM A        :   0.265012E-01  0.414081E-03         0.1 %
+  non-local psp FFM B        :   0.530717E-01  0.829245E-03         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:57:29 2021  <<<
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    2     -17.26964480 -7.1D-04  0.00142  0.00072  0.01416  0.02887    211.5
+                                                                    
+
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:57:29 2021  <<<
+          ================ input data ========================
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
+
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:57:30 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726964378E+02   -0.13556E-06    0.14247E-04
+      20   -0.1726964407E+02   -0.78427E-07    0.64282E-08
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:57:42 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726964407E+02 (   -0.57565E+01/ion)
+ total orbital energy:  -0.4030993608E+01 (   -0.10077E+01/electron)
+ hartree   energy    :   0.1708113318E+02 (    0.42703E+01/electron)
+ exc-corr  energy    :  -0.4337016113E+01 (   -0.10843E+01/electron)
+ ion-ion   energy    :   0.2604856616E+01 (    0.86829E+00/ion)
+
+ kinetic (planewave) :   0.1256866116E+02 (    0.31422E+01/electron)
+ V_local (planewave) :  -0.4388341845E+02 (   -0.10971E+02/electron)
+ V_nl    (planewave) :  -0.1303860473E+01 (   -0.32597E+00/electron)
+ V_Coul  (planewave) :   0.3416226637E+02 (    0.85406E+01/electron)
+ V_xc.   (planewave) :  -0.5574642217E+01 (   -0.13937E+01/electron)
+ Virial Coefficient  :  -0.1320717820E+01
+
+ orbital energies:
+    -0.2624574E+00 (  -7.142eV)
+    -0.3337119E+00 (  -9.081eV)
+    -0.4948211E+00 ( -13.465eV)
+    -0.9245063E+00 ( -25.157eV)
+
+ Total PSPW energy     :  -0.1726964407E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (    0.0000,    0.0208,    0.0000 )
+spin down   (    0.0000,    0.0208,    0.0000 )
+     total  (    0.0000,    0.0208,    0.0000 )
+ionic       (    0.0000,    0.1104,   -0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (   -0.0000,    0.7168,   -0.0000 ) au
+|mu| =     0.7168 au,       1.8219 Debye
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.710486E+00
+  main loop   :   0.117228E+02
+  epilogue    :   0.905898E-01
+  total       :   0.125238E+02
+  cputime/step:   0.325632E+00       (      36 evalulations,      13 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.125245E+02  0.347903E+00       100.0 %
+  i/o time                   :   0.211921E+00  0.588669E-02         1.7 %
+  FFTs                       :   0.388163E+01  0.107823E+00        31.0 %
+  dot products               :   0.738763E-01  0.205212E-02         0.6 %
+  geodesic                   :   0.108498E+00  0.301382E-02         0.9 %
+  ffm_dgemm                  :   0.155242E-01  0.431228E-03         0.1 %
+  fmf_dgemm                  :   0.806331E-01  0.223981E-02         0.6 %
+  mmm_dgemm                  :   0.406773E-03  0.112992E-04         0.0 %
+  m_diagonalize              :   0.506109E-03  0.140586E-04         0.0 %
+  exchange correlation       :   0.799313E+01  0.222031E+00        63.8 %
+  local pseudopotentials     :   0.214916E-02  0.596990E-04         0.0 %
+  non-local pseudopotentials :   0.112861E+00  0.313503E-02         0.9 %
+  hartree potentials         :   0.268408E-01  0.745578E-03         0.2 %
+  ion-ion interaction        :   0.381015E-02  0.105837E-03         0.0 %
+  structure factors          :   0.229171E-01  0.636587E-03         0.2 %
+  phase factors              :   0.157980E-04  0.438833E-06         0.0 %
+  masking and packing        :   0.439956E+00  0.122210E-01         3.5 %
+  queue fft                  :   0.213213E+01  0.592258E-01        17.0 %
+  queue fft (serial)         :   0.969790E+00  0.269386E-01         7.7 %
+  queue fft (message passing):   0.108472E+01  0.301310E-01         8.7 %
+  non-local psp FFM          :   0.678468E-01  0.188463E-02         0.5 %
+  non-local psp FMF          :   0.216818E-01  0.602271E-03         0.2 %
+  non-local psp FFM A        :   0.144824E-01  0.402289E-03         0.1 %
+  non-local psp FFM B        :   0.293587E-01  0.815519E-03         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:57:42 2021  <<<
+ Line search: 
+     step= 1.00 grad=-3.6D-06 hess= 4.3D-06 energy=    -17.269644 mode=bracket 
+ new step= 0.42                   predicted energy=    -17.269646
+
+          --------
+          Step   3
+          --------
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.00000000    -0.08242291     0.00000000
+    2 H                    1.0000    -0.75010475     0.47946146    -0.00000000
+    3 H                    1.0000     0.75010476     0.47946146    -0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.3867775710
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0000000178     0.5660477668    -0.0000000000
+ 
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:57:42 2021  <<<
+          ================ input data ========================
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
+
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:57:42 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726964520E+02   -0.20143E-07    0.49571E-05
+      20   -0.1726964521E+02   -0.99464E-08    0.14280E-09
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:57:52 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726964521E+02 (   -0.57565E+01/ion)
+ total orbital energy:  -0.4029767093E+01 (   -0.10074E+01/electron)
+ hartree   energy    :   0.1707792182E+02 (    0.42695E+01/electron)
+ exc-corr  energy    :  -0.4336447098E+01 (   -0.10841E+01/electron)
+ ion-ion   energy    :   0.2600594946E+01 (    0.86686E+00/ion)
+
+ kinetic (planewave) :   0.1256608986E+02 (    0.31415E+01/electron)
+ V_local (planewave) :  -0.4387502589E+02 (   -0.10969E+02/electron)
+ V_nl    (planewave) :  -0.1302778849E+01 (   -0.32569E+00/electron)
+ V_Coul  (planewave) :   0.3415584365E+02 (    0.85390E+01/electron)
+ V_xc.   (planewave) :  -0.5573895856E+01 (   -0.13935E+01/electron)
+ Virial Coefficient  :  -0.1320685841E+01
+
+ orbital energies:
+    -0.2623993E+00 (  -7.140eV)
+    -0.3337839E+00 (  -9.083eV)
+    -0.4944230E+00 ( -13.454eV)
+    -0.9242774E+00 ( -25.151eV)
+
+ Total PSPW energy     :  -0.1726964521E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (   -0.0000,    0.0201,    0.0000 )
+spin down   (   -0.0000,    0.0201,    0.0000 )
+     total  (   -0.0000,    0.0201,    0.0000 )
+ionic       (   -0.0000,    0.1097,   -0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.7169,   -0.0000 ) au
+|mu| =     0.7169 au,       1.8220 Debye
+
+
+Translation force removed: (    0.00000    0.00099    0.00000)
+
+
+          =============  Ion Gradients =================
+ Ion Forces:
+        1 O    (    0.000000    0.000235    0.000000 )
+        2 H    (    0.000274   -0.000941   -0.000000 )
+        3 H    (   -0.000274   -0.000941   -0.000000 )
+        C.O.M. (   -0.000000    0.000000   -0.000000 )
+          ===============================================
+          |F|       =   0.140601E-02
+          |F|/nion  =   0.468671E-03
+          max|Fatom|=   0.980173E-03 (   0.050eV/Angstrom)
+
+
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.708387E+00
+  main loop   :   0.950113E+01
+  epilogue    :   0.917795E-01
+  total       :   0.103013E+02
+  cputime/step:   0.327625E+00       (      29 evalulations,      11 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.103020E+02  0.355240E+00       100.0 %
+  i/o time                   :   0.211801E+00  0.730349E-02         2.1 %
+  FFTs                       :   0.308113E+01  0.106246E+00        29.9 %
+  dot products               :   0.792628E-01  0.273320E-02         0.8 %
+  geodesic                   :   0.893672E-01  0.308163E-02         0.9 %
+  ffm_dgemm                  :   0.125685E-01  0.433398E-03         0.1 %
+  fmf_dgemm                  :   0.673006E-01  0.232071E-02         0.7 %
+  mmm_dgemm                  :   0.339328E-03  0.117010E-04         0.0 %
+  m_diagonalize              :   0.430453E-03  0.148432E-04         0.0 %
+  exchange correlation       :   0.642131E+01  0.221424E+00        62.3 %
+  local pseudopotentials     :   0.537407E-02  0.185313E-03         0.1 %
+  non-local pseudopotentials :   0.107538E+00  0.370821E-02         1.0 %
+  hartree potentials         :   0.364291E-01  0.125618E-02         0.4 %
+  ion-ion interaction        :   0.234872E-01  0.809902E-03         0.2 %
+  structure factors          :   0.215840E-01  0.744274E-03         0.2 %
+  phase factors              :   0.164450E-04  0.567069E-06         0.0 %
+  masking and packing        :   0.361296E+00  0.124585E-01         3.5 %
+  queue fft                  :   0.172760E+01  0.595724E-01        16.8 %
+  queue fft (serial)         :   0.740244E+00  0.255257E-01         7.2 %
+  queue fft (message passing):   0.923378E+00  0.318406E-01         9.0 %
+  non-local psp FFM          :   0.562209E-01  0.193865E-02         0.5 %
+  non-local psp FMF          :   0.260116E-01  0.896952E-03         0.3 %
+  non-local psp FFM A        :   0.121053E-01  0.417425E-03         0.1 %
+  non-local psp FFM B        :   0.239205E-01  0.824845E-03         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:57:52 2021  <<<
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    3     -17.26964521 -4.1D-07  0.00094  0.00047  0.00032  0.00077    234.3
+                                                       ok       ok  
+
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:57:52 2021  <<<
+          ================ input data ========================
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
+
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:57:53 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726964287E+02   -0.11909E-06    0.16466E-04
+      20   -0.1726964297E+02   -0.95568E-07    0.12958E-08
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:58:03 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726964297E+02 (   -0.57565E+01/ion)
+ total orbital energy:  -0.4031219906E+01 (   -0.10078E+01/electron)
+ hartree   energy    :   0.1708192527E+02 (    0.42705E+01/electron)
+ exc-corr  energy    :  -0.4337143034E+01 (   -0.10843E+01/electron)
+ ion-ion   energy    :   0.2605834182E+01 (    0.86861E+00/ion)
+
+ kinetic (planewave) :   0.1256945475E+02 (    0.31424E+01/electron)
+ V_local (planewave) :  -0.4388537119E+02 (   -0.10971E+02/electron)
+ V_nl    (planewave) :  -0.1304342943E+01 (   -0.32609E+00/electron)
+ V_Coul  (planewave) :   0.3416385055E+02 (    0.85410E+01/electron)
+ V_xc.   (planewave) :  -0.5574811067E+01 (   -0.13937E+01/electron)
+ Virial Coefficient  :  -0.1320715575E+01
+
+ orbital energies:
+    -0.2624612E+00 (  -7.142eV)
+    -0.3335411E+00 (  -9.076eV)
+    -0.4950919E+00 ( -13.472eV)
+    -0.9245158E+00 ( -25.158eV)
+
+ Total PSPW energy     :  -0.1726964297E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (    0.0000,    0.0214,    0.0000 )
+spin down   (    0.0000,    0.0214,    0.0000 )
+     total  (    0.0000,    0.0214,    0.0000 )
+ionic       (    0.0000,    0.1110,   -0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.7168,   -0.0000 ) au
+|mu| =     0.7168 au,       1.8218 Debye
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.807631E+00
+  main loop   :   0.997951E+01
+  epilogue    :   0.861450E-01
+  total       :   0.108733E+02
+  cputime/step:   0.321920E+00       (      31 evalulations,      11 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.108740E+02  0.350773E+00       100.0 %
+  i/o time                   :   0.204899E+00  0.660965E-02         1.9 %
+  FFTs                       :   0.312802E+01  0.100904E+00        28.8 %
+  dot products               :   0.612280E-01  0.197510E-02         0.6 %
+  geodesic                   :   0.908993E-01  0.293223E-02         0.8 %
+  ffm_dgemm                  :   0.127316E-01  0.410697E-03         0.1 %
+  fmf_dgemm                  :   0.683280E-01  0.220413E-02         0.6 %
+  mmm_dgemm                  :   0.338054E-03  0.109050E-04         0.0 %
+  m_diagonalize              :   0.437199E-03  0.141032E-04         0.0 %
+  exchange correlation       :   0.681714E+01  0.219908E+00        62.7 %
+  local pseudopotentials     :   0.219041E-02  0.706583E-04         0.0 %
+  non-local pseudopotentials :   0.972540E-01  0.313723E-02         0.9 %
+  hartree potentials         :   0.232865E-01  0.751178E-03         0.2 %
+  ion-ion interaction        :   0.379197E-02  0.122322E-03         0.0 %
+  structure factors          :   0.199408E-01  0.643250E-03         0.2 %
+  phase factors              :   0.158740E-04  0.512065E-06         0.0 %
+  masking and packing        :   0.390956E+00  0.126115E-01         3.6 %
+  queue fft                  :   0.179512E+01  0.579071E-01        16.5 %
+  queue fft (serial)         :   0.815036E+00  0.262915E-01         7.5 %
+  queue fft (message passing):   0.912753E+00  0.294437E-01         8.4 %
+  non-local psp FFM          :   0.583519E-01  0.188232E-02         0.5 %
+  non-local psp FMF          :   0.186912E-01  0.602941E-03         0.2 %
+  non-local psp FFM A        :   0.128052E-01  0.413072E-03         0.1 %
+  non-local psp FFM B        :   0.256393E-01  0.827075E-03         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:58:03 2021  <<<
+ Line search: 
+     step= 1.00 grad=-2.1D-06 hess= 4.4D-06 energy=    -17.269643 mode=bracket 
+ new step= 0.24                   predicted energy=    -17.269645
+
+          --------
+          Step   4
+          --------
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.00000000    -0.08215426     0.00000000
+    2 H                    1.0000    -0.75017917     0.47932713    -0.00000000
+    3 H                    1.0000     0.75017918     0.47932713    -0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.3884968813
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0000000125     0.5696015092    -0.0000000000
+ 
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:58:03 2021  <<<
+          ================ input data ========================
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
+
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:58:04 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726964495E+02   -0.35822E-07    0.95269E-05
+      20   -0.1726964497E+02   -0.20972E-07    0.20525E-09
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:58:13 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726964497E+02 (   -0.57565E+01/ion)
+ total orbital energy:  -0.4030038086E+01 (   -0.10075E+01/electron)
+ hartree   energy    :   0.1707898732E+02 (    0.42697E+01/electron)
+ exc-corr  energy    :  -0.4336639085E+01 (   -0.10842E+01/electron)
+ ion-ion   energy    :   0.2601872372E+01 (    0.86729E+00/ion)
+
+ kinetic (planewave) :   0.1256697887E+02 (    0.31417E+01/electron)
+ V_local (planewave) :  -0.4387771322E+02 (   -0.10969E+02/electron)
+ V_nl    (planewave) :  -0.1303131219E+01 (   -0.32578E+00/electron)
+ V_Coul  (planewave) :   0.3415797464E+02 (    0.85395E+01/electron)
+ V_xc.   (planewave) :  -0.5574147145E+01 (   -0.13935E+01/electron)
+ Virial Coefficient  :  -0.1320684719E+01
+
+ orbital energies:
+    -0.2624060E+00 (  -7.140eV)
+    -0.3337171E+00 (  -9.081eV)
+    -0.4945721E+00 ( -13.458eV)
+    -0.9243238E+00 ( -25.152eV)
+
+ Total PSPW energy     :  -0.1726964497E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (   -0.0000,    0.0205,    0.0000 )
+spin down   (   -0.0000,    0.0205,    0.0000 )
+     total  (   -0.0000,    0.0205,    0.0000 )
+ionic       (   -0.0000,    0.1100,   -0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.7163,   -0.0000 ) au
+|mu| =     0.7163 au,       1.8206 Debye
+
+
+Translation force removed: (    0.00000    0.00091    0.00000)
+
+
+          =============  Ion Gradients =================
+ Ion Forces:
+        1 O    (    0.000000    0.000178    0.000000 )
+        2 H    (    0.000180   -0.000713   -0.000000 )
+        3 H    (   -0.000180   -0.000713   -0.000000 )
+        C.O.M. (   -0.000000    0.000000    0.000000 )
+          ===============================================
+          |F|       =   0.105504E-02
+          |F|/nion  =   0.351681E-03
+          max|Fatom|=   0.735301E-03 (   0.038eV/Angstrom)
+
+
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.832890E+00
+  main loop   :   0.969187E+01
+  epilogue    :   0.878067E-01
+  total       :   0.106126E+02
+  cputime/step:   0.323062E+00       (      30 evalulations,      11 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.106132E+02  0.353775E+00       100.0 %
+  i/o time                   :   0.285924E+00  0.953081E-02         2.7 %
+  FFTs                       :   0.313921E+01  0.104640E+00        29.6 %
+  dot products               :   0.862076E-01  0.287359E-02         0.8 %
+  geodesic                   :   0.905445E-01  0.301815E-02         0.9 %
+  ffm_dgemm                  :   0.233434E-01  0.778113E-03         0.2 %
+  fmf_dgemm                  :   0.678222E-01  0.226074E-02         0.6 %
+  mmm_dgemm                  :   0.338101E-03  0.112700E-04         0.0 %
+  m_diagonalize              :   0.432195E-03  0.144065E-04         0.0 %
+  exchange correlation       :   0.655410E+01  0.218470E+00        61.8 %
+  local pseudopotentials     :   0.536890E-02  0.178963E-03         0.1 %
+  non-local pseudopotentials :   0.997317E-01  0.332439E-02         0.9 %
+  hartree potentials         :   0.224774E-01  0.749245E-03         0.2 %
+  ion-ion interaction        :   0.752597E-02  0.250866E-03         0.1 %
+  structure factors          :   0.221375E-01  0.737916E-03         0.2 %
+  phase factors              :   0.158230E-04  0.527433E-06         0.0 %
+  masking and packing        :   0.402936E+00  0.134312E-01         3.8 %
+  queue fft                  :   0.171398E+01  0.571328E-01        16.1 %
+  queue fft (serial)         :   0.755733E+00  0.251911E-01         7.1 %
+  queue fft (message passing):   0.893610E+00  0.297870E-01         8.4 %
+  non-local psp FFM          :   0.563382E-01  0.187794E-02         0.5 %
+  non-local psp FMF          :   0.180578E-01  0.601927E-03         0.2 %
+  non-local psp FFM A        :   0.122962E-01  0.409874E-03         0.1 %
+  non-local psp FFM B        :   0.247494E-01  0.824979E-03         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:58:13 2021  <<<
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    4     -17.26964497  2.4D-07  0.00071  0.00035  0.00022  0.00051    255.8
+                                                       ok       ok  
+
+ Restricting overall step due to uphill motion.   alpha=  0.50
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:58:13 2021  <<<
+          ================ input data ========================
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
+
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:58:14 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726964408E+02   -0.69633E-10    0.38642E-05
+      20   -0.1726964408E+02    0.71054E-14    0.13242E-29
+  *** energy going up. iteration not terminated
+     -  10 steepest descent iterations performed
+      30   -0.1726964414E+02   -0.30855E-07    0.17498E-08
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:58:35 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726964414E+02 (   -0.57565E+01/ion)
+ total orbital energy:  -0.4030625764E+01 (   -0.10077E+01/electron)
+ hartree   energy    :   0.1708038203E+02 (    0.42701E+01/electron)
+ exc-corr  energy    :  -0.4336868365E+01 (   -0.10842E+01/electron)
+ ion-ion   energy    :   0.2603779453E+01 (    0.86793E+00/ion)
+
+ kinetic (planewave) :   0.1256819130E+02 (    0.31420E+01/electron)
+ V_local (planewave) :  -0.4388134621E+02 (   -0.10970E+02/electron)
+ V_nl    (planewave) :  -0.1303782357E+01 (   -0.32595E+00/electron)
+ V_Coul  (planewave) :   0.3416076406E+02 (    0.85402E+01/electron)
+ V_xc.   (planewave) :  -0.5574452561E+01 (   -0.13936E+01/electron)
+ Virial Coefficient  :  -0.1320700542E+01
+
+ orbital energies:
+    -0.2624306E+00 (  -7.141eV)
+    -0.3335725E+00 (  -9.077eV)
+    -0.4948965E+00 ( -13.467eV)
+    -0.9244133E+00 ( -25.155eV)
+
+ Total PSPW energy     :  -0.1726964414E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (   -0.0000,    0.0211,    0.0000 )
+spin down   (   -0.0000,    0.0211,    0.0000 )
+     total  (   -0.0000,    0.0211,    0.0000 )
+ionic       (   -0.0000,    0.1106,   -0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.7168,   -0.0000 ) au
+|mu| =     0.7168 au,       1.8218 Debye
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.713875E+00
+  main loop   :   0.206771E+02
+  epilogue    :   0.883762E-01
+  total       :   0.214793E+02
+  cputime/step:   0.323079E+00       (      64 evalulations,      12 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.214801E+02  0.335626E+00       100.0 %
+  i/o time                   :   0.211312E+00  0.330176E-02         1.0 %
+  FFTs                       :   0.692954E+01  0.108274E+00        32.3 %
+  dot products               :   0.120061E+00  0.187596E-02         0.6 %
+  geodesic                   :   0.128707E+00  0.201105E-02         0.6 %
+  ffm_dgemm                  :   0.223732E-01  0.349581E-03         0.1 %
+  fmf_dgemm                  :   0.102135E+00  0.159586E-02         0.5 %
+  mmm_dgemm                  :   0.640288E-03  0.100045E-04         0.0 %
+  m_diagonalize              :   0.460863E-03  0.720098E-05         0.0 %
+  exchange correlation       :   0.141505E+02  0.221102E+00        65.9 %
+  local pseudopotentials     :   0.225612E-02  0.352518E-04         0.0 %
+  non-local pseudopotentials :   0.214631E+00  0.335361E-02         1.0 %
+  hartree potentials         :   0.417314E-01  0.652053E-03         0.2 %
+  ion-ion interaction        :   0.619097E-02  0.967338E-04         0.0 %
+  structure factors          :   0.401909E-01  0.627982E-03         0.2 %
+  phase factors              :   0.153290E-04  0.239516E-06         0.0 %
+  masking and packing        :   0.786203E+00  0.122844E-01         3.7 %
+  queue fft                  :   0.380519E+01  0.594561E-01        17.7 %
+  queue fft (serial)         :   0.161769E+01  0.252765E-01         7.5 %
+  queue fft (message passing):   0.204700E+01  0.319843E-01         9.5 %
+  non-local psp FFM          :   0.131549E+00  0.205545E-02         0.6 %
+  non-local psp FMF          :   0.394975E-01  0.617149E-03         0.2 %
+  non-local psp FFM A        :   0.285722E-01  0.446440E-03         0.1 %
+  non-local psp FFM B        :   0.561896E-01  0.877963E-03         0.3 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:58:35 2021  <<<
+ Line search: 
+     step= 0.50 grad=-1.5D-06 hess= 6.2D-06 energy=    -17.269644 mode=bracket 
+ new step= 0.12                   predicted energy=    -17.269645
+
+          --------
+          Step   5
+          --------
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.00000000    -0.08202769     0.00000000
+    2 H                    1.0000    -0.75023874     0.47926384    -0.00000000
+    3 H                    1.0000     0.75023874     0.47926384    -0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.3891059503
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0000000108     0.5712758886    -0.0000000000
+ 
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:58:35 2021  <<<
+          ================ input data ========================
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
+
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:58:36 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726964487E+02   -0.51772E-08    0.22204E-05
+      20   -0.1726964487E+02   -0.11191E-08    0.17105E-10
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:58:46 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726964487E+02 (   -0.57565E+01/ion)
+ total orbital energy:  -0.4030208793E+01 (   -0.10076E+01/electron)
+ hartree   energy    :   0.1707928204E+02 (    0.42698E+01/electron)
+ exc-corr  energy    :  -0.4336689219E+01 (   -0.10842E+01/electron)
+ ion-ion   energy    :   0.2602321174E+01 (    0.86744E+00/ion)
+
+ kinetic (planewave) :   0.1256723251E+02 (    0.31418E+01/electron)
+ V_local (planewave) :  -0.4387852717E+02 (   -0.10970E+02/electron)
+ V_nl    (planewave) :  -0.1303264201E+01 (   -0.32582E+00/electron)
+ V_Coul  (planewave) :   0.3415856407E+02 (    0.85396E+01/electron)
+ V_xc.   (planewave) :  -0.5574214002E+01 (   -0.13936E+01/electron)
+ Virial Coefficient  :  -0.1320691830E+01
+
+ orbital energies:
+    -0.2624158E+00 (  -7.141eV)
+    -0.3336878E+00 (  -9.080eV)
+    -0.4946516E+00 ( -13.460eV)
+    -0.9243491E+00 ( -25.153eV)
+
+ Total PSPW energy     :  -0.1726964487E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (   -0.0000,    0.0206,    0.0000 )
+spin down   (   -0.0000,    0.0206,    0.0000 )
+     total  (   -0.0000,    0.0206,    0.0000 )
+ionic       (   -0.0000,    0.1102,   -0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.7164,   -0.0000 ) au
+|mu| =     0.7164 au,       1.8207 Debye
+
+
+Translation force removed: (    0.00000    0.00072    0.00000)
+
+
+          =============  Ion Gradients =================
+ Ion Forces:
+        1 O    (    0.000000    0.000120    0.000000 )
+        2 H    (    0.000157   -0.000479   -0.000000 )
+        3 H    (   -0.000157   -0.000479   -0.000000 )
+        C.O.M. (   -0.000000    0.000000    0.000000 )
+          ===============================================
+          |F|       =   0.723638E-03
+          |F|/nion  =   0.241213E-03
+          max|Fatom|=   0.504618E-03 (   0.026eV/Angstrom)
+
+
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.715365E+00
+  main loop   :   0.105067E+02
+  epilogue    :   0.872189E-01
+  total       :   0.113093E+02
+  cputime/step:   0.318386E+00       (      33 evalulations,      11 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.113101E+02  0.342730E+00       100.0 %
+  i/o time                   :   0.211638E+00  0.641327E-02         1.9 %
+  FFTs                       :   0.334013E+01  0.101216E+00        29.5 %
+  dot products               :   0.849820E-01  0.257521E-02         0.8 %
+  geodesic                   :   0.956647E-01  0.289893E-02         0.8 %
+  ffm_dgemm                  :   0.128863E-01  0.390494E-03         0.1 %
+  fmf_dgemm                  :   0.718653E-01  0.217774E-02         0.6 %
+  mmm_dgemm                  :   0.377097E-03  0.114272E-04         0.0 %
+  m_diagonalize              :   0.433322E-03  0.131310E-04         0.0 %
+  exchange correlation       :   0.709590E+01  0.215027E+00        62.7 %
+  local pseudopotentials     :   0.533209E-02  0.161578E-03         0.0 %
+  non-local pseudopotentials :   0.107564E+00  0.325952E-02         1.0 %
+  hartree potentials         :   0.405379E-01  0.122842E-02         0.4 %
+  ion-ion interaction        :   0.744129E-02  0.225494E-03         0.1 %
+  structure factors          :   0.236502E-01  0.716673E-03         0.2 %
+  phase factors              :   0.159560E-04  0.483515E-06         0.0 %
+  masking and packing        :   0.468373E+00  0.141931E-01         4.1 %
+  queue fft                  :   0.194445E+01  0.589227E-01        17.2 %
+  queue fft (serial)         :   0.833626E+00  0.252614E-01         7.4 %
+  queue fft (message passing):   0.103984E+01  0.315102E-01         9.2 %
+  non-local psp FFM          :   0.605002E-01  0.183334E-02         0.5 %
+  non-local psp FMF          :   0.198686E-01  0.602078E-03         0.2 %
+  non-local psp FFM A        :   0.133939E-01  0.405877E-03         0.1 %
+  non-local psp FFM B        :   0.270146E-01  0.818624E-03         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:58:46 2021  <<<
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    5     -17.26964487  9.9D-08  0.00048  0.00024  0.00011  0.00024    288.6
+                                              ok       ok       ok  
+
+ Restricting overall step due to uphill motion.   alpha=  0.90
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:58:46 2021  <<<
+          ================ input data ========================
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
+
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:58:47 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726964454E+02    0.00000E+00    0.45740E-06
+      20   -0.1726964454E+02    0.00000E+00    0.11824E-29
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:59:11 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726964454E+02 (   -0.57565E+01/ion)
+ total orbital energy:  -0.4030756984E+01 (   -0.10077E+01/electron)
+ hartree   energy    :   0.1708016860E+02 (    0.42700E+01/electron)
+ exc-corr  energy    :  -0.4336834243E+01 (   -0.10842E+01/electron)
+ ion-ion   energy    :   0.2603709517E+01 (    0.86790E+00/ion)
+
+ kinetic (planewave) :   0.1256791105E+02 (    0.31420E+01/electron)
+ V_local (planewave) :  -0.4388102331E+02 (   -0.10970E+02/electron)
+ V_nl    (planewave) :  -0.1303576152E+01 (   -0.32589E+00/electron)
+ V_Coul  (planewave) :   0.3416033719E+02 (    0.85401E+01/electron)
+ V_xc.   (planewave) :  -0.5574405762E+01 (   -0.13936E+01/electron)
+ Virial Coefficient  :  -0.1320718134E+01
+
+ orbital energies:
+    -0.2624489E+00 (  -7.142eV)
+    -0.3336807E+00 (  -9.080eV)
+    -0.4947968E+00 ( -13.464eV)
+    -0.9244521E+00 ( -25.156eV)
+
+ Total PSPW energy     :  -0.1726964454E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (   -0.0000,    0.0208,    0.0000 )
+spin down   (   -0.0000,    0.0208,    0.0000 )
+     total  (   -0.0000,    0.0208,    0.0000 )
+ionic       (   -0.0000,    0.1104,   -0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.7168,   -0.0000 ) au
+|mu| =     0.7168 au,       1.8217 Debye
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.707212E+00
+  main loop   :   0.244705E+02
+  epilogue    :   0.917445E-01
+  total       :   0.252694E+02
+  cputime/step:   0.321980E+00       (      76 evalulations,      11 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.252701E+02  0.332502E+00       100.0 %
+  i/o time                   :   0.210807E+00  0.277377E-02         0.8 %
+  FFTs                       :   0.802831E+01  0.105636E+00        31.8 %
+  dot products               :   0.157180E+00  0.206816E-02         0.6 %
+  geodesic                   :   0.180990E+00  0.238145E-02         0.7 %
+  ffm_dgemm                  :   0.128901E-01  0.169607E-03         0.1 %
+  fmf_dgemm                  :   0.144539E+00  0.190183E-02         0.6 %
+  mmm_dgemm                  :   0.772823E-03  0.101687E-04         0.0 %
+  m_diagonalize              :   0.439648E-03  0.578484E-05         0.0 %
+  exchange correlation       :   0.166874E+02  0.219571E+00        66.0 %
+  local pseudopotentials     :   0.217645E-02  0.286375E-04         0.0 %
+  non-local pseudopotentials :   0.259567E+00  0.341535E-02         1.0 %
+  hartree potentials         :   0.521340E-01  0.685974E-03         0.2 %
+  ion-ion interaction        :   0.394630E-02  0.519251E-04         0.0 %
+  structure factors          :   0.457934E-01  0.602545E-03         0.2 %
+  phase factors              :   0.162670E-04  0.214039E-06         0.0 %
+  masking and packing        :   0.100192E+01  0.131831E-01         4.0 %
+  queue fft                  :   0.452372E+01  0.595226E-01        17.9 %
+  queue fft (serial)         :   0.194013E+01  0.255281E-01         7.7 %
+  queue fft (message passing):   0.241704E+01  0.318032E-01         9.6 %
+  non-local psp FFM          :   0.163981E+00  0.215765E-02         0.6 %
+  non-local psp FMF          :   0.460323E-01  0.605688E-03         0.2 %
+  non-local psp FFM A        :   0.315567E-01  0.415219E-03         0.1 %
+  non-local psp FFM B        :   0.629325E-01  0.828059E-03         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:59:11 2021  <<<
+ Line search: 
+     step= 0.90 grad=-2.4D-07 hess= 6.8D-07 energy=    -17.269645 mode=bracket 
+ new step= 0.18                   predicted energy=    -17.269645
+
+          --------
+          Step   6
+          --------
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.00000000    -0.08199400     0.00000000
+    2 H                    1.0000    -0.75022933     0.47924700    -0.00000000
+    3 H                    1.0000     0.75022933     0.47924700    -0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.3894750579
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0000000094     0.5717215352    -0.0000000000
+ 
+          ****************************************************
+          *                                                  *
+          *               NWPW PSPW Calculation              *
+          *                                                  *
+          * [ (Grassmann/Stiefel manifold implementation)  ] *
+          *                                                  *
+          *      [ NorthWest Chemistry implementation ]      *
+          *                                                  *
+          *            version #5.10   06/12/02              *
+          *                                                  *
+          *    This code was developed by Eric J. Bylaska,   *
+          *    and was based upon algorithms and code        *
+          *    developed by the group of Prof. John H. Weare *
+          *                                                  *
+          ****************************************************
+     >>>  JOB STARTED       AT Thu Jul 15 13:59:11 2021  <<<
+          ================ input data ========================
+
+ input psi filename:./pspw_beef_H2O1.movecs
+
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
+ parallel mapping         :  balanced
+ number of threads        :         1
+ parallel io              :       off
+
+ options:
+      boundary conditions  = periodic    (version3)
+      electron spin        = restricted
+      exchange-correlation = BEEF (White and Bird) parameterization
+
+ elements involved in the cluster:
+      1: O   valence charge:  6.0000  lmax=  2
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   2
+             local potential used           :   2
+             number of non-local projections:   4
+             cutoff =   0.700   0.700   0.700
+ 
+      2: H   valence charge:  1.0000  lmax=  1
+             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
+             pseudpotential type            :   0
+             highest angular component      :   1
+             local potential used           :   1
+             number of non-local projections:   1
+             cutoff =   0.800   0.800
+ 
+
+ total charge:   0.000
+
+ atomic composition:
+     O   :    1     H   :    2
+
+ number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+ number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
+
+ supercell:
+      cell_name:  cell_default                                      
+      lattice:    a1=<  20.000   0.000   0.000 >
+                  a2=<   0.000  20.000   0.000 >
+                  a3=<   0.000   0.000  20.000 >
+      reciprocal: b1=<   0.314   0.000   0.000 >
+                  b2=<   0.000   0.314   0.000 >
+                  b3=<   0.000   0.000   0.314 >
+      lattice:    a=      20.000 b=     20.000 c=      20.000
+                  alpha=  90.000 beta=  90.000 gamma=  90.000
+                  omega=      8000.0
+
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
+      Ewald summation: cut radius=    6.37  and  1
+                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
+
+ technical parameters:
+      time step=      5.80     fictitious mass=  400000.0
+      tolerance=0.100E-06 (energy)   0.100E-06 (density)
+      maximum iterations =      1000 (   10 inner    100 outer )
+
+
+
+
+
+== Energy Calculation ==
+
+
+          ============ Grassmann lmbfgs iteration ============
+     >>>  ITERATION STARTED AT Thu Jul 15 13:59:12 2021  <<<
+    iter.           Energy         DeltaE       DeltaRho 
+    ------------------------------------------------------
+      10   -0.1726964482E+02   -0.12815E-09    0.28829E-06
+      20   -0.1726964482E+02   -0.19931E-10    0.45153E-12
+  *** tolerance ok. iteration terminated
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:59:25 2021  <<<
+
+
+==  Summary Of Results  ==
+ 
+ number of electrons: spin up=    4.00000  down=    4.00000 (real space)
+
+ total     energy    :  -0.1726964482E+02 (   -0.57565E+01/ion)
+ total orbital energy:  -0.4030291614E+01 (   -0.10076E+01/electron)
+ hartree   energy    :   0.1707948691E+02 (    0.42699E+01/electron)
+ exc-corr  energy    :  -0.4336722251E+01 (   -0.10842E+01/electron)
+ ion-ion   energy    :   0.2602598269E+01 (    0.86753E+00/ion)
+
+ kinetic (planewave) :   0.1256737612E+02 (    0.31418E+01/electron)
+ V_local (planewave) :  -0.4387904883E+02 (   -0.10970E+02/electron)
+ V_nl    (planewave) :  -0.1303335038E+01 (   -0.32583E+00/electron)
+ V_Coul  (planewave) :   0.3415897382E+02 (    0.85397E+01/electron)
+ V_xc.   (planewave) :  -0.5574257691E+01 (   -0.13936E+01/electron)
+ Virial Coefficient  :  -0.1320694756E+01
+
+ orbital energies:
+    -0.2624190E+00 (  -7.141eV)
+    -0.3336845E+00 (  -9.080eV)
+    -0.4946774E+00 ( -13.461eV)
+    -0.9243650E+00 ( -25.153eV)
+
+ Total PSPW energy     :  -0.1726964482E+02
+
+
+=== Spin Contamination ===
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
+
+
+== Center of Charge ==
+
+spin up     (   -0.0000,    0.0206,    0.0000 )
+spin down   (   -0.0000,    0.0206,    0.0000 )
+     total  (   -0.0000,    0.0206,    0.0000 )
+ionic       (   -0.0000,    0.1102,   -0.0000 )
+
+
+== Molecular Dipole wrt Center of Mass ==
+
+mu   =  (    0.0000,    0.7165,   -0.0000 ) au
+|mu| =     0.7165 au,       1.8211 Debye
+
+
+Translation force removed: (    0.00000    0.00065    0.00000)
+
+
+          =============  Ion Gradients =================
+ Ion Forces:
+        1 O    (    0.000000    0.000100    0.000000 )
+        2 H    (    0.000150   -0.000400   -0.000000 )
+        3 H    (   -0.000150   -0.000400   -0.000000 )
+        C.O.M. (    0.000000   -0.000000    0.000000 )
+          ===============================================
+          |F|       =   0.612795E-03
+          |F|/nion  =   0.204265E-03
+          max|Fatom|=   0.427489E-03 (   0.022eV/Angstrom)
+
+
+
+ output psi filename:./pspw_beef_H2O1.movecs
+ 
+ Writing Crystallographic Information File:./H2O1.cif
+   - cell not shifted (nwpw:cif_shift_cell .false.)
+
+
+== Timing ==
+
+cputime in seconds
+  prologue    :   0.773245E+00
+  main loop   :   0.126977E+02
+  epilogue    :   0.911945E-01
+  total       :   0.135621E+02
+  cputime/step:   0.325582E+00       (      39 evalulations,      11 linesearches)
+
+
+Time spent doing                        total          step       percent
+  total time                 :   0.135628E+02  0.347764E+00       100.0 %
+  i/o time                   :   0.211538E+00  0.542404E-02         1.6 %
+  FFTs                       :   0.415803E+01  0.106616E+00        30.7 %
+  dot products               :   0.116819E+00  0.299535E-02         0.9 %
+  geodesic                   :   0.123660E+00  0.317076E-02         0.9 %
+  ffm_dgemm                  :   0.311732E-01  0.799313E-03         0.2 %
+  fmf_dgemm                  :   0.799002E-01  0.204872E-02         0.6 %
+  mmm_dgemm                  :   0.434531E-03  0.111418E-04         0.0 %
+  m_diagonalize              :   0.436893E-03  0.112024E-04         0.0 %
+  exchange correlation       :   0.863337E+01  0.221369E+00        63.7 %
+  local pseudopotentials     :   0.548533E-02  0.140649E-03         0.0 %
+  non-local pseudopotentials :   0.128187E+00  0.328684E-02         0.9 %
+  hartree potentials         :   0.285432E-01  0.731877E-03         0.2 %
+  ion-ion interaction        :   0.213740E-01  0.548052E-03         0.2 %
+  structure factors          :   0.270637E-01  0.693941E-03         0.2 %
+  phase factors              :   0.155300E-04  0.398205E-06         0.0 %
+  masking and packing        :   0.517977E+00  0.132815E-01         3.8 %
+  queue fft                  :   0.231395E+01  0.593321E-01        17.1 %
+  queue fft (serial)         :   0.997101E+00  0.255667E-01         7.4 %
+  queue fft (message passing):   0.123035E+01  0.315475E-01         9.1 %
+  non-local psp FFM          :   0.727791E-01  0.186613E-02         0.5 %
+  non-local psp FMF          :   0.238057E-01  0.610402E-03         0.2 %
+  non-local psp FFM A        :   0.160635E-01  0.411884E-03         0.1 %
+  non-local psp FFM B        :   0.321524E-01  0.824421E-03         0.2 %
+ 
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:59:25 2021  <<<
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    6     -17.26964482  5.6D-08  0.00040  0.00020  0.00003  0.00006    327.5
+                                     ok       ok       ok       ok  
+
+
+      ----------------------
+      Optimization converged
+      ----------------------
+
+
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    6     -17.26964482  5.6D-08  0.00040  0.00020  0.00003  0.00006    327.5
+                                     ok       ok       ok       ok  
+
+ 
+ 
+                         Geometry "geometry" -> "geometry"
+                         ---------------------------------
+ 
+ Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
+ 
+  No.       Tag          Charge          X              Y              Z
+ ---- ---------------- ---------- -------------- -------------- --------------
+    1 O                    8.0000    -0.00000000    -0.08199400     0.00000000
+    2 H                    1.0000    -0.75022933     0.47924700    -0.00000000
+    3 H                    1.0000     0.75022933     0.47924700    -0.00000000
+ 
+      Atomic Mass 
+      ----------- 
+ 
+      O                 15.994910
+      H                  1.007825
+ 
+
+ Effective nuclear repulsion energy (a.u.)       9.3894750579
+
+            Nuclear Dipole moment (a.u.) 
+            ----------------------------
+        X                 Y               Z
+ ---------------- ---------------- ----------------
+    -0.0000000094     0.5717215352    -0.0000000000
+ 
+ ==============================================================================
+                                internuclear distances
+ ------------------------------------------------------------------------------
+       center one      |      center two      | atomic units |  angstroms
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |     1.77054  |     0.93693
+    3 H                |   1 O                |     1.77054  |     0.93693
+ ------------------------------------------------------------------------------
+                         number of included internuclear distances:          2
+ ==============================================================================
+
+
+
+ ==============================================================================
+                                 internuclear angles
+ ------------------------------------------------------------------------------
+        center 1       |       center 2       |       center 3       |  degrees
+ ------------------------------------------------------------------------------
+    2 H                |   1 O                |   3 H                |   106.40
+ ------------------------------------------------------------------------------
+                            number of included internuclear angles:          1
+ ==============================================================================
+
+
+
+
+ Task  times  cpu:      214.5s     wall:      225.2s
+ 
+ 
+                                NWChem Input Module
+                                -------------------
+ 
+ 
+ Summary of allocated global arrays
+-----------------------------------
+  No active global arrays
+
+
+
+                         GA Statistics for process    0
+                         ------------------------------
+
+       create   destroy   get      put      acc     scatter   gather  read&inc
+calls:    0        0        0        0        0        0        0        0     
+number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+bytes total:             0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
+Max memory consumed for GA by this process: 0 bytes
+ 
+MA_summarize_allocated_blocks: starting scan ...
+MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
+MA usage statistics:
+
+	allocation statistics:
+					      heap	     stack
+					      ----	     -----
+	current number of blocks	         0	         0
+	maximum number of blocks	       279	        21
+	current total bytes		         0	         0
+	maximum total bytes		 210541736	  58750984
+	maximum total K-bytes		    210542	     58751
+	maximum total M-bytes		       211	        59
+ 
+ 
+                                     CITATION
+                                     --------
+                Please cite the following reference when publishing
+                           results obtained with NWChem:
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+       T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
+       V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
+     J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
+      C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
+       V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+      S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
+      A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
+   D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
+    J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
+    A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
+   R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
+   D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
+            V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
+        A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
+                                and R. J. Harrison
+                        "NWChem: Past, present, and future
+                         J. Chem. Phys. 152, 184102 (2020)
+                               doi:10.1063/5.0004997
+ 
+                                      AUTHORS
+                                      -------
+     E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
+      T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
+       A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
+    K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
+       O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
+           Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
+            D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich,
+   A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao,
+        P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr,
+      M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju,
+      M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu,
+   T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros,
+     G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols,
+       K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski,
+       T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood,
+      E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju,
+        R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng,
+      T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
+      M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
+
+ Total times  cpu:      312.6s     wall:      327.5s
+ 0 freed nb_state ptr 0x138827e0 
+ 1 freed nb_state ptr 0x127a8350 
+ 2 freed nb_state ptr 0x13cec4d0 
+ 3 freed nb_state ptr 0x122e5bd0 
diff --git a/QA/tests/pspw_blyp_h2o/pspw_blyp_h2o.nw b/QA/tests/pspw_blyp_h2o/pspw_blyp_h2o.nw
index 7912e840e08..87cc8374c60 100644
--- a/QA/tests/pspw_blyp_h2o/pspw_blyp_h2o.nw
+++ b/QA/tests/pspw_blyp_h2o/pspw_blyp_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_blyp_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_bp86_h2o/pspw_bp86_h2o.nw b/QA/tests/pspw_bp86_h2o/pspw_bp86_h2o.nw
index 2eb968dfe66..9694afe1de6 100644
--- a/QA/tests/pspw_bp86_h2o/pspw_bp86_h2o.nw
+++ b/QA/tests/pspw_bp86_h2o/pspw_bp86_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_bp86_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_bp91_h2o/pspw_bp91_h2o.nw b/QA/tests/pspw_bp91_h2o/pspw_bp91_h2o.nw
index 08b306cb7fa..b8fc0eba4e2 100644
--- a/QA/tests/pspw_bp91_h2o/pspw_bp91_h2o.nw
+++ b/QA/tests/pspw_bp91_h2o/pspw_bp91_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_bp91_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_hcth120_h2o/pspw_hcth120_h2o.nw b/QA/tests/pspw_hcth120_h2o/pspw_hcth120_h2o.nw
index 8a7f403de28..092c241f43e 100644
--- a/QA/tests/pspw_hcth120_h2o/pspw_hcth120_h2o.nw
+++ b/QA/tests/pspw_hcth120_h2o/pspw_hcth120_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_hcth120_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_hcth147_h2o/pspw_hcth147_h2o.nw b/QA/tests/pspw_hcth147_h2o/pspw_hcth147_h2o.nw
index 67060c94479..29e67b7acfe 100644
--- a/QA/tests/pspw_hcth147_h2o/pspw_hcth147_h2o.nw
+++ b/QA/tests/pspw_hcth147_h2o/pspw_hcth147_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_hcth147_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_hcth407_h2o/pspw_hcth407_h2o.nw b/QA/tests/pspw_hcth407_h2o/pspw_hcth407_h2o.nw
index 01866bc01af..345a136eb98 100644
--- a/QA/tests/pspw_hcth407_h2o/pspw_hcth407_h2o.nw
+++ b/QA/tests/pspw_hcth407_h2o/pspw_hcth407_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_hcth407_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_hcth_h2o/pspw_hcth_h2o.nw b/QA/tests/pspw_hcth_h2o/pspw_hcth_h2o.nw
index eb144cb63f5..17534258530 100644
--- a/QA/tests/pspw_hcth_h2o/pspw_hcth_h2o.nw
+++ b/QA/tests/pspw_hcth_h2o/pspw_hcth_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_hcth_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_hse_h2o/pspw_hse_h2o.nw b/QA/tests/pspw_hse_h2o/pspw_hse_h2o.nw
index 6eaa123f41a..c47a5105ea3 100644
--- a/QA/tests/pspw_hse_h2o/pspw_hse_h2o.nw
+++ b/QA/tests/pspw_hse_h2o/pspw_hse_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_hse_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_mpw1k_h2o/pspw_mpw1k_h2o.nw b/QA/tests/pspw_mpw1k_h2o/pspw_mpw1k_h2o.nw
index 3ff789b5fe4..54a44c206d8 100644
--- a/QA/tests/pspw_mpw1k_h2o/pspw_mpw1k_h2o.nw
+++ b/QA/tests/pspw_mpw1k_h2o/pspw_mpw1k_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_mpw1k_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.nw b/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.nw
index 907f1b9ff26..7058fc58755 100644
--- a/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.nw
+++ b/QA/tests/pspw_pbe0_h2o/pspw_pbe0_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_b3lyp_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_pbesol_h2o/pspw_pbesol_h2o.nw b/QA/tests/pspw_pbesol_h2o/pspw_pbesol_h2o.nw
index 3c2b9c99024..ab962523298 100644
--- a/QA/tests/pspw_pbesol_h2o/pspw_pbesol_h2o.nw
+++ b/QA/tests/pspw_pbesol_h2o/pspw_pbesol_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_pbesol_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_pw91_h2o/pspw_pw91_h2o.nw b/QA/tests/pspw_pw91_h2o/pspw_pw91_h2o.nw
index 3c72fe73179..ab12029f074 100644
--- a/QA/tests/pspw_pw91_h2o/pspw_pw91_h2o.nw
+++ b/QA/tests/pspw_pw91_h2o/pspw_pw91_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_pw91_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_revpbe_h2o/pspw_revpbe_h2o.nw b/QA/tests/pspw_revpbe_h2o/pspw_revpbe_h2o.nw
index 86cae6d21e3..10482d54a46 100644
--- a/QA/tests/pspw_revpbe_h2o/pspw_revpbe_h2o.nw
+++ b/QA/tests/pspw_revpbe_h2o/pspw_revpbe_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_revpbe_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_scan_h2o/pspw_scan_h2o.nw b/QA/tests/pspw_scan_h2o/pspw_scan_h2o.nw
index 06bfc1f246c..647bbb163ab 100644
--- a/QA/tests/pspw_scan_h2o/pspw_scan_h2o.nw
+++ b/QA/tests/pspw_scan_h2o/pspw_scan_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_scan_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_scan_h2o/pspw_scan_h2o.out b/QA/tests/pspw_scan_h2o/pspw_scan_h2o.out
index 618d74b9381..fdee01acf13 100644
--- a/QA/tests/pspw_scan_h2o/pspw_scan_h2o.out
+++ b/QA/tests/pspw_scan_h2o/pspw_scan_h2o.out
@@ -1,5 +1,5 @@
- argument  1 = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/pspw_scan_h2o/pspw_scan_h2o.nw
-
+ argument  1 = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/pspw_scan_h2o/pspw_scan_h2o.nw
+ 
 
 
 ============================== echo of input deck ==============================
@@ -9,6 +9,7 @@ echo
 
 start pspw_scan_H2O1
 
+memory 1900 mb
 
 charge 0
 
@@ -51,26 +52,26 @@ task pspw optimize ignore
 
                                          
                                          
-
-
+ 
+ 
              Northwest Computational Chemistry Package (NWChem) 7.0.1
              --------------------------------------------------------
-
-
+ 
+ 
                     Environmental Molecular Sciences Laboratory
                        Pacific Northwest National Laboratory
                                 Richland, WA 99352
-
+ 
                               Copyright (c) 1994-2020
                        Pacific Northwest National Laboratory
                             Battelle Memorial Institute
-
+ 
              NWChem is an open-source computational chemistry package
                         distributed under the terms of the
                       Educational Community License (ECL) 2.0
              A copy of the license is included with this distribution
                               in the LICENSE.TXT file
-
+ 
                                   ACKNOWLEDGMENT
                                   --------------
 
@@ -86,21 +87,21 @@ task pspw optimize ignore
            Job information
            ---------------
 
-    hostname        = we27962
-    program         = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/bin/MACX64/nwchem
-    date            = Wed Apr  7 14:19:29 2021
+    hostname        = durian
+    program         = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/../binaries/nwchem_flang
+    date            = Tue Jan 18 11:14:16 2022
 
-    compiled        = Wed_Apr_07_11:37:12_2021
-    source          = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem
+    compiled        = Tue_Jan_18_05:42:02_2022
+    source          = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem
     nwchem branch   = 7.0.0
-    nwchem revision = eca73c56
-    ga revision     = 5.8.0
+    nwchem revision = ff99e6d393
+    ga revision     = 5.8.1
     use scalapack   = T
-    input           = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/pspw_scan_h2o/pspw_scan_h2o.nw
+    input           = /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/QA/tests/pspw_scan_h2o/pspw_scan_h2o.nw
     prefix          = pspw_scan_H2O1.
     data base       = ./pspw_scan_H2O1.db
     status          = startup
-    nproc           =        2
+    nproc           =        3
     time left       =     -1s
 
 
@@ -108,52 +109,52 @@ task pspw optimize ignore
            Memory information
            ------------------
 
-    heap     =   73074072 doubles =    557.5 Mbytes
-    stack    =   73074073 doubles =    557.5 Mbytes
-    global   =   41756615 doubles =    318.6 Mbytes (distinct from heap & stack)
-    total    =  187904760 doubles =   1433.6 Mbytes
+    heap     =   96847640 doubles =    738.9 Mbytes
+    stack    =   96847641 doubles =    738.9 Mbytes
+    global   =   55341511 doubles =    422.2 Mbytes (distinct from heap & stack)
+    total    =  249036792 doubles =   1900.0 Mbytes
     verify   = yes
     hardfail = no 
 
 
            Directory information
            ---------------------
-
+ 
   0 permanent = .
   0 scratch   = .
-
-
-
-
+ 
+ 
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
                              pspw_scan QA test for H2O
                              -------------------------
 
  Scaling coordinates for geometry "geometry" by  1.889725989
  (inverse scale =  0.529177249)
 
-
-
+ 
+ 
                              Geometry "geometry" -> ""
                              -------------------------
-
+ 
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.00000000    -0.05890000     0.00000000
     2 H                    1.0000    -0.81100000     0.46770000     0.00000000
     3 H                    1.0000     0.81100000     0.46770000     0.00000000
-
+ 
       Atomic Mass 
       ----------- 
-
+ 
       O                 15.994910
       H                  1.007825
-
+ 
 
  Effective nuclear repulsion energy (a.u.)       9.0823094384
 
@@ -162,8 +163,8 @@ task pspw optimize ignore
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.8772108039     0.0000000000
-
-
+ 
+ 
             XYZ format geometry
             -------------------
      3
@@ -171,7 +172,7 @@ task pspw optimize ignore
  O                     0.00000000    -0.05890000     0.00000000
  H                    -0.81100000     0.46770000     0.00000000
  H                     0.81100000     0.46770000     0.00000000
-
+ 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
@@ -212,20 +213,24 @@ task pspw optimize ignore
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:19:29 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:14:16 2022  <<<
           ================ input data ========================
   library name resolved from: compiled reference
-  NWCHEM_NWPW_LIBRARY set to: </Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/src/nwpw/libraryps/>
+  NWCHEM_NWPW_LIBRARY set to: <
+ /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/src/nwpw/libraryps/>
  Generating 1d pseudopotential for O   
-
+ 
  Generated formatted_filename: ./O.vpp
   library name resolved from: compiled reference
-  NWCHEM_NWPW_LIBRARY set to: </Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/src/nwpw/libraryps/>
+  NWCHEM_NWPW_LIBRARY set to: <
+ /var/lib/gitlab-runner/builds/PH7zszVW/0/edoapra/nwchem/src/nwpw/libraryps/>
  Generating 1d pseudopotential for H   
-
+ 
  Generated formatted_filename: ./H.vpp
- random planewave guess, initial psi:pspw_scan_H2O1.movecs                             
- -   spin, nalpha, nbeta:                    2                    4                    4
+ random planewave guess, initial psi:
+ pspw_scan_H2O1.movecs                             
+ -   spin, nalpha, nbeta:                        2                        4 
+                        4
 
  input psi filename:./pspw_scan_H2O1.movecs
 
@@ -233,9 +238,9 @@ task pspw optimize ignore
          - exact norm=0.800000E+01 norm=0.531127E+01 corrected norm=0.800000E+01 (error=0.268873E+01)
 
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -254,7 +259,7 @@ task pspw optimize ignore
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -262,7 +267,7 @@ task pspw optimize ignore
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -284,8 +289,8 @@ task pspw optimize ignore
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff= 25.000  fft= 48x 48x 48(    23917 waves    11959 per task)
-      wavefnc cutoff= 12.500  fft= 48x 48x 48(     8440 waves     4220 per task)
+      density cutoff= 25.000  fft= 48x 48x 48(    23917 waves     7972 per task)
+      wavefnc cutoff= 12.500  fft= 48x 48x 48(     8440 waves     2813 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -302,69 +307,69 @@ task pspw optimize ignore
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:19:31 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:14:17 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
      -  15 steepest descent iterations performed
-      10   -0.1564713907E+02   -0.34189E+00    0.22855E+01
+      10   -0.1564143571E+02   -0.34131E+00    0.22839E+01
      -  10 steepest descent iterations performed
-      20   -0.1661721030E+02   -0.59751E-02    0.33527E-01
-      30   -0.1662599299E+02   -0.49325E-04    0.17190E-03
-      40   -0.1662608996E+02   -0.15694E-05    0.59314E-06
-      50   -0.1662609860E+02   -0.17323E-06    0.67105E-07
-      60   -0.1662609918E+02   -0.45813E-07    0.64663E-09
+      20   -0.1661374522E+02   -0.57861E-02    0.33061E-01
+      30   -0.1662226123E+02   -0.48196E-04    0.17131E-03
+      40   -0.1662236512E+02   -0.20926E-05    0.57376E-06
+      50   -0.1662237475E+02   -0.36499E-06    0.33595E-07
+      60   -0.1662237777E+02   -0.82680E-07    0.52380E-08
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:20:23 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:14:44 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1662609918E+02 (   -0.55420E+01/ion)
- total orbital energy:  -0.4375580802E+01 (   -0.54695E+00/electron)
- hartree   energy    :   0.1607536161E+02 (    0.20094E+01/electron)
- exc-corr  energy    :  -0.4099516534E+01 (   -0.51244E+00/electron)
+ total     energy    :  -0.1662237777E+02 (   -0.55408E+01/ion)
+ total orbital energy:  -0.4372089976E+01 (   -0.54651E+00/electron)
+ hartree   energy    :   0.1607444184E+02 (    0.20093E+01/electron)
+ exc-corr  energy    :  -0.4095541334E+01 (   -0.51194E+00/electron)
  ion-ion   energy    :   0.2366648438E+01 (    0.78888E+00/ion)
 
- kinetic (planewave) :   0.1057613099E+02 (    0.13220E+01/electron)
- V_local (planewave) :  -0.4138168191E+02 (   -0.51727E+01/electron)
- V_nl    (planewave) :  -0.1630417716E+00 (   -0.20380E-01/electron)
- V_Coul  (planewave) :   0.3215072322E+02 (    0.40188E+01/electron)
- V_xc.   (planewave) :  -0.5557711322E+01 (   -0.69471E+00/electron)
- Virial Coefficient  :  -0.1413722259E+01
+ kinetic (planewave) :   0.1056717512E+02 (    0.13209E+01/electron)
+ V_local (planewave) :  -0.4137556819E+02 (   -0.51719E+01/electron)
+ V_nl    (planewave) :  -0.1595336435E+00 (   -0.19942E-01/electron)
+ V_Coul  (planewave) :   0.3214888367E+02 (    0.40186E+01/electron)
+ V_xc.   (planewave) :  -0.5553046939E+01 (   -0.69413E+00/electron)
+ Virial Coefficient  :  -0.1413742549E+01
 
  orbital energies:
-    -0.2614948E+00 (  -7.116eV)    -0.2614981E+00 (  -7.116eV)
-    -0.3435691E+00 (  -9.349eV)    -0.3435580E+00 (  -9.349eV)
-    -0.5149373E+00 ( -14.012eV)    -0.5149414E+00 ( -14.012eV)
-    -0.1067796E+01 ( -29.056eV)    -0.1067786E+01 ( -29.056eV)
+    -0.2607031E+00 (  -7.094eV)    -0.2607499E+00 (  -7.095eV)
+    -0.3429173E+00 (  -9.331eV)    -0.3428594E+00 (  -9.330eV)
+    -0.5145168E+00 ( -14.001eV)    -0.5145398E+00 ( -14.001eV)
+    -0.1067916E+01 ( -29.060eV)    -0.1067888E+01 ( -29.059eV)
 
- Total PSPW energy     :  -0.1662609918E+02
+ Total PSPW energy     :  -0.1662237777E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    1.9185053360182280E-005
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =    4.4994640242990158E-005
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0718,    0.0006 )
-spin down   (   -0.0000,    0.0719,   -0.0005 )
-     total  (    0.0000,    0.0719,    0.0000 )
+spin up     (    0.0001,    0.0715,    0.0010 )
+spin down   (   -0.0001,    0.0719,   -0.0008 )
+     total  (   -0.0000,    0.0717,    0.0001 )
 ionic       (    0.0000,    0.1375,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.5250,   -0.0003 ) au
-|mu| =     0.5250 au,       1.3344 Debye
+mu   =  (    0.0001,    0.5263,   -0.0008 ) au
+|mu| =     0.5263 au,       1.3377 Debye
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -372,40 +377,40 @@ mu   =  (   -0.0000,    0.5250,   -0.0003 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.181430E+01
-  main loop   :   0.525468E+02
-  epilogue    :   0.492870E-01
-  total       :   0.544104E+02
-  cputime/step:   0.357461E+00       (     147 evalulations,      54 linesearches)
+  prologue    :   0.111772E+01
+  main loop   :   0.267533E+02
+  epilogue    :   0.371040E-01
+  total       :   0.279081E+02
+  cputime/step:   0.170403E+00       (     157 evalulations,      60 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.544110E+02  0.370143E+00       100.0 %
-  i/o time                   :   0.152750E+01  0.103911E-01         2.8 %
-  FFTs                       :   0.303193E+02  0.206254E+00        55.7 %
-  dot products               :   0.188265E+00  0.128071E-02         0.3 %
-  geodesic                   :   0.292062E+00  0.198682E-02         0.5 %
-  ffm_dgemm                  :   0.587652E-01  0.399763E-03         0.1 %
-  fmf_dgemm                  :   0.146800E+00  0.998642E-03         0.3 %
-  mmm_dgemm                  :   0.310879E-02  0.211482E-04         0.0 %
-  m_diagonalize              :   0.289896E-02  0.197208E-04         0.0 %
-  exchange correlation       :   0.181999E+02  0.123809E+00        33.4 %
-  local pseudopotentials     :   0.582000E-03  0.395918E-05         0.0 %
-  non-local pseudopotentials :   0.160476E+00  0.109167E-02         0.3 %
-  hartree potentials         :   0.312450E-01  0.212551E-03         0.1 %
-  ion-ion interaction        :   0.324800E-02  0.220952E-04         0.0 %
-  structure factors          :   0.269635E-01  0.183425E-03         0.0 %
-  phase factors              :   0.210000E-04  0.142857E-06         0.0 %
-  masking and packing        :   0.295653E+01  0.201125E-01         5.4 %
-  queue fft                  :   0.469002E+01  0.319049E-01         8.6 %
-  queue fft (serial)         :   0.220342E+01  0.149893E-01         4.0 %
-  queue fft (message passing):   0.234184E+01  0.159309E-01         4.3 %
-  non-local psp FFM          :   0.984261E-01  0.669565E-03         0.2 %
-  non-local psp FMF          :   0.341490E-01  0.232306E-03         0.1 %
-  non-local psp FFM A        :   0.143527E-01  0.976371E-04         0.0 %
-  non-local psp FFM B        :   0.587900E-01  0.399932E-03         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:20:24 2021  <<<
+  total time                 :   0.279089E+02  0.177764E+00       100.0 %
+  i/o time                   :   0.103652E+01  0.660202E-02         3.7 %
+  FFTs                       :   0.147984E+02  0.942575E-01        53.0 %
+  dot products               :   0.880726E-01  0.560972E-03         0.3 %
+  geodesic                   :   0.156598E+00  0.997441E-03         0.6 %
+  ffm_dgemm                  :   0.315884E-01  0.201200E-03         0.1 %
+  fmf_dgemm                  :   0.705910E-01  0.449624E-03         0.3 %
+  mmm_dgemm                  :   0.178083E-02  0.113428E-04         0.0 %
+  m_diagonalize              :   0.185113E-01  0.117906E-03         0.1 %
+  exchange correlation       :   0.100096E+02  0.637552E-01        35.9 %
+  local pseudopotentials     :   0.243637E-03  0.155183E-05         0.0 %
+  non-local pseudopotentials :   0.758253E-01  0.482964E-03         0.3 %
+  hartree potentials         :   0.142472E-01  0.907462E-04         0.1 %
+  ion-ion interaction        :   0.115620E-02  0.736431E-05         0.0 %
+  structure factors          :   0.118598E-01  0.755402E-04         0.0 %
+  phase factors              :   0.122760E-04  0.781911E-07         0.0 %
+  masking and packing        :   0.221710E+01  0.141216E-01         7.9 %
+  queue fft                  :   0.220541E+01  0.140472E-01         7.9 %
+  queue fft (serial)         :   0.109062E+01  0.694661E-02         3.9 %
+  queue fft (message passing):   0.105944E+01  0.674800E-02         3.8 %
+  non-local psp FFM          :   0.518113E-01  0.330008E-03         0.2 %
+  non-local psp FMF          :   0.128602E-01  0.819123E-04         0.0 %
+  non-local psp FFM A        :   0.713428E-02  0.454413E-04         0.0 %
+  non-local psp FFM B        :   0.239192E-01  0.152351E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:14:44 2022  <<<
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -421,29 +426,35 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:20:24 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:14:44 2022  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:O.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ O.vpp                                             
+ 
  Generated formatted_filename: ./O.vpp
- pseudopotential is not correctly formatted:H.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ H.vpp                                             
+ 
  Generated formatted_filename: ./H.vpp
  Error reading psi - bad grid
- nfft :                   48                   48                   48
- ngrid:                   70                   70                   70
+ nfft :                       48                       48 
+                       48
+ ngrid:                       70                       70 
+                       70
  Error reading psi - bad grid
- nfft :                   48                   48                   48
- ngrid:                   70                   70                   70
+ nfft :                       48                       48 
+                       48
+ ngrid:                       70                       70 
+                       70
  Error reading psi - bad grid
-
+ 
  Grid is being converted:
  ------------------------
-
+ 
  To turn off automatic grid conversion:
-
+ 
  set nwpw:psi_nogrid .false.
-
+ 
  old_filename: pspw_scan_H2O1.movecs                             
  new_filename: pspw_scan_H2O1.movecs                             
  converting  :  48x 48x 48 -->  70x 70x 70
@@ -458,9 +469,9 @@ converting .... psi:    4 spin: 2
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -479,7 +490,7 @@ converting .... psi:    4 spin: 2
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -487,7 +498,7 @@ converting .... psi:    4 spin: 2
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -509,8 +520,8 @@ converting .... psi:    4 spin: 2
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff= 50.000  fft= 70x 70x 70(    67522 waves    33761 per task)
-      wavefnc cutoff= 25.000  fft= 70x 70x 70(    23917 waves    11959 per task)
+      density cutoff= 50.000  fft= 70x 70x 70(    67522 waves    22507 per task)
+      wavefnc cutoff= 25.000  fft= 70x 70x 70(    23917 waves     7972 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -527,67 +538,68 @@ converting .... psi:    4 spin: 2
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:20:30 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:14:47 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1717928747E+02   -0.19347E-03    0.67770E-01
-      20   -0.1717968918E+02   -0.59943E-05    0.16906E-04
-      30   -0.1717970766E+02   -0.70744E-06    0.26552E-06
-      40   -0.1717971121E+02   -0.31230E-06    0.22548E-07
-      50   -0.1717971313E+02   -0.22088E-06    0.17984E-07
-      60   -0.1717971339E+02   -0.71289E-07    0.26057E-09
+      10   -0.1717685443E+02   -0.18779E-03    0.67538E-01
+      20   -0.1717725927E+02   -0.57215E-05    0.15478E-04
+      30   -0.1717728035E+02   -0.80143E-06    0.22668E-06
+      40   -0.1717728380E+02   -0.18857E-06    0.86253E-08
+      50   -0.1717728644E+02   -0.29908E-06    0.14387E-07
+     -  10 steepest descent iterations performed
+      60   -0.1717728733E+02   -0.47172E-07    0.17047E-10
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:23:17 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:16:08 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1717971339E+02 (   -0.57266E+01/ion)
- total orbital energy:  -0.4180071086E+01 (   -0.52251E+00/electron)
- hartree   energy    :   0.1688845464E+02 (    0.21111E+01/electron)
- exc-corr  energy    :  -0.4236528744E+01 (   -0.52957E+00/electron)
+ total     energy    :  -0.1717728733E+02 (   -0.57258E+01/ion)
+ total orbital energy:  -0.4179146583E+01 (   -0.52239E+00/electron)
+ hartree   energy    :   0.1688654102E+02 (    0.21108E+01/electron)
+ exc-corr  energy    :  -0.4233910870E+01 (   -0.52924E+00/electron)
  ion-ion   energy    :   0.2366648438E+01 (    0.78888E+00/ion)
 
- kinetic (planewave) :   0.1224086981E+02 (    0.15301E+01/electron)
- V_local (planewave) :  -0.4329906273E+02 (   -0.54124E+01/electron)
- V_nl    (planewave) :  -0.1140094795E+01 (   -0.14251E+00/electron)
- V_Coul  (planewave) :   0.3377690927E+02 (    0.42221E+01/electron)
- V_xc.   (planewave) :  -0.5758692639E+01 (   -0.71984E+00/electron)
- Virial Coefficient  :  -0.1341484809E+01
+ kinetic (planewave) :   0.1223060091E+02 (    0.15288E+01/electron)
+ V_local (planewave) :  -0.4329258241E+02 (   -0.54116E+01/electron)
+ V_nl    (planewave) :  -0.1134584415E+01 (   -0.14182E+00/electron)
+ V_Coul  (planewave) :   0.3377308205E+02 (    0.42216E+01/electron)
+ V_xc.   (planewave) :  -0.5755662710E+01 (   -0.71946E+00/electron)
+ Virial Coefficient  :  -0.1341695933E+01
 
  orbital energies:
-    -0.2751518E+00 (  -7.487eV)    -0.2751580E+00 (  -7.487eV)
-    -0.3345261E+00 (  -9.103eV)    -0.3344922E+00 (  -9.102eV)
-    -0.5103093E+00 ( -13.886eV)    -0.5103127E+00 ( -13.886eV)
-    -0.9700629E+00 ( -26.397eV)    -0.9700580E+00 ( -26.397eV)
+    -0.2748263E+00 (  -7.478eV)    -0.2748142E+00 (  -7.478eV)
+    -0.3342898E+00 (  -9.097eV)    -0.3343028E+00 (  -9.097eV)
+    -0.5101502E+00 ( -13.882eV)    -0.5101534E+00 ( -13.882eV)
+    -0.9703090E+00 ( -26.404eV)    -0.9703010E+00 ( -26.403eV)
 
- Total PSPW energy     :  -0.1717971339E+02
+ Total PSPW energy     :  -0.1717728733E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    6.5644748037385625E-007
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =    2.0431306060331167E-006
+ 
 
 
 == Center of Charge ==
 
-spin up     (   -0.0000,    0.0539,    0.0001 )
-spin down   (    0.0000,    0.0538,   -0.0001 )
-     total  (   -0.0000,    0.0539,    0.0000 )
+spin up     (    0.0000,    0.0542,    0.0002 )
+spin down   (   -0.0000,    0.0542,   -0.0001 )
+     total  (    0.0000,    0.0542,    0.0000 )
 ionic       (    0.0000,    0.1375,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.6688,   -0.0000 ) au
-|mu| =     0.6688 au,       1.6999 Debye
+mu   =  (   -0.0000,    0.6663,   -0.0001 ) au
+|mu| =     0.6663 au,       1.6936 Debye
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -595,40 +607,40 @@ mu   =  (    0.0000,    0.6688,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.610751E+01
-  main loop   :   0.167156E+03
-  epilogue    :   0.114211E+00
-  total       :   0.173377E+03
-  cputime/step:   0.144100E+01       (     116 evalulations,      52 linesearches)
+  prologue    :   0.334308E+01
+  main loop   :   0.803689E+02
+  epilogue    :   0.771263E-01
+  total       :   0.837891E+02
+  cputime/step:   0.604277E+00       (     133 evalulations,      52 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.173378E+03  0.149464E+01       100.0 %
-  i/o time                   :   0.351674E+01  0.303167E-01         2.0 %
-  FFTs                       :   0.108826E+03  0.938156E+00        62.8 %
-  dot products               :   0.385149E+00  0.332025E-02         0.2 %
-  geodesic                   :   0.711404E+00  0.613279E-02         0.4 %
-  ffm_dgemm                  :   0.113681E+00  0.980010E-03         0.1 %
-  fmf_dgemm                  :   0.483621E+00  0.416914E-02         0.3 %
-  mmm_dgemm                  :   0.326500E-02  0.281466E-04         0.0 %
-  m_diagonalize              :   0.298896E-02  0.257669E-04         0.0 %
-  exchange correlation       :   0.496945E+02  0.428401E+00        28.7 %
-  local pseudopotentials     :   0.195200E-02  0.168276E-04         0.0 %
-  non-local pseudopotentials :   0.392946E+00  0.338747E-02         0.2 %
-  hartree potentials         :   0.645460E-01  0.556431E-03         0.0 %
-  ion-ion interaction        :   0.899400E-02  0.775345E-04         0.0 %
-  structure factors          :   0.592327E-01  0.510627E-03         0.0 %
-  phase factors              :   0.120000E-04  0.103448E-06         0.0 %
-  masking and packing        :   0.766441E+01  0.660725E-01         4.4 %
-  queue fft                  :   0.145926E+02  0.125798E+00         8.4 %
-  queue fft (serial)         :   0.804775E+01  0.693772E-01         4.6 %
-  queue fft (message passing):   0.616413E+01  0.531390E-01         3.6 %
-  non-local psp FFM          :   0.206382E+00  0.177916E-02         0.1 %
-  non-local psp FMF          :   0.116884E+00  0.100762E-02         0.1 %
-  non-local psp FFM A        :   0.352798E-01  0.304136E-03         0.0 %
-  non-local psp FFM B        :   0.128904E+00  0.111124E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:23:17 2021  <<<
+  total time                 :   0.837899E+02  0.629999E+00       100.0 %
+  i/o time                   :   0.290674E+01  0.218552E-01         3.5 %
+  FFTs                       :   0.483899E+02  0.363834E+00        57.8 %
+  dot products               :   0.212462E+00  0.159746E-02         0.3 %
+  geodesic                   :   0.291151E+00  0.218911E-02         0.3 %
+  ffm_dgemm                  :   0.542237E-01  0.407697E-03         0.1 %
+  fmf_dgemm                  :   0.190339E+00  0.143112E-02         0.2 %
+  mmm_dgemm                  :   0.162737E-02  0.122359E-04         0.0 %
+  m_diagonalize              :   0.215286E-02  0.161869E-04         0.0 %
+  exchange correlation       :   0.279093E+02  0.209844E+00        33.3 %
+  local pseudopotentials     :   0.775264E-03  0.582905E-05         0.0 %
+  non-local pseudopotentials :   0.207667E+00  0.156141E-02         0.2 %
+  hartree potentials         :   0.496256E-01  0.373125E-03         0.1 %
+  ion-ion interaction        :   0.335496E-02  0.252253E-04         0.0 %
+  structure factors          :   0.282508E-01  0.212412E-03         0.0 %
+  phase factors              :   0.151970E-04  0.114263E-06         0.0 %
+  masking and packing        :   0.461237E+01  0.346794E-01         5.5 %
+  queue fft                  :   0.723535E+01  0.544011E-01         8.6 %
+  queue fft (serial)         :   0.413692E+01  0.311046E-01         4.9 %
+  queue fft (message passing):   0.291112E+01  0.218881E-01         3.5 %
+  non-local psp FFM          :   0.141607E+00  0.106472E-02         0.2 %
+  non-local psp FMF          :   0.410287E-01  0.308486E-03         0.0 %
+  non-local psp FFM A        :   0.163260E-01  0.122752E-03         0.0 %
+  non-local psp FFM B        :   0.608041E-01  0.457174E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:16:08 2022  <<<
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -644,29 +656,35 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:23:17 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:16:08 2022  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:O.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ O.vpp                                             
+ 
  Generated formatted_filename: ./O.vpp
- pseudopotential is not correctly formatted:H.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ H.vpp                                             
+ 
  Generated formatted_filename: ./H.vpp
  Error reading psi - bad grid
- nfft :                   70                   70                   70
- ngrid:                   80                   80                   80
+ nfft :                       70                       70 
+                       70
+ ngrid:                       80                       80 
+                       80
  Error reading psi - bad grid
- nfft :                   70                   70                   70
- ngrid:                   80                   80                   80
+ nfft :                       70                       70 
+                       70
+ ngrid:                       80                       80 
+                       80
  Error reading psi - bad grid
-
+ 
  Grid is being converted:
  ------------------------
-
+ 
  To turn off automatic grid conversion:
-
+ 
  set nwpw:psi_nogrid .false.
-
+ 
  old_filename: pspw_scan_H2O1.movecs                             
  new_filename: pspw_scan_H2O1.movecs                             
  converting  :  70x 70x 70 -->  80x 80x 80
@@ -681,9 +699,9 @@ converting .... psi:    4 spin: 2
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -702,7 +720,7 @@ converting .... psi:    4 spin: 2
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -710,7 +728,7 @@ converting .... psi:    4 spin: 2
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -732,8 +750,8 @@ converting .... psi:    4 spin: 2
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff= 75.000  fft= 80x 80x 80(   124025 waves    62013 per task)
-      wavefnc cutoff= 37.500  fft= 80x 80x 80(    43828 waves    21914 per task)
+      density cutoff= 75.000  fft= 80x 80x 80(   124025 waves    41341 per task)
+      wavefnc cutoff= 37.500  fft= 80x 80x 80(    43828 waves    14609 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -750,64 +768,64 @@ converting .... psi:    4 spin: 2
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:23:25 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:16:12 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1718922971E+02   -0.20620E-05    0.23949E-03
-      20   -0.1718923510E+02   -0.16135E-06    0.42998E-07
-      30   -0.1718923569E+02   -0.81833E-07    0.10182E-08
+      10   -0.1718895634E+02   -0.30584E-05    0.25654E-03
+      20   -0.1718896416E+02   -0.20255E-06    0.49868E-07
+      30   -0.1718896574E+02   -0.91542E-07    0.46705E-08
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:25:14 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:17:07 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1718923569E+02 (   -0.57297E+01/ion)
- total orbital energy:  -0.4180739441E+01 (   -0.52259E+00/electron)
- hartree   energy    :   0.1690066924E+02 (    0.21126E+01/electron)
- exc-corr  energy    :  -0.4233322687E+01 (   -0.52917E+00/electron)
+ total     energy    :  -0.1718896574E+02 (   -0.57297E+01/ion)
+ total orbital energy:  -0.4180157225E+01 (   -0.52252E+00/electron)
+ hartree   energy    :   0.1690096394E+02 (    0.21126E+01/electron)
+ exc-corr  energy    :  -0.4233180238E+01 (   -0.52915E+00/electron)
  ion-ion   energy    :   0.2366648438E+01 (    0.78888E+00/ion)
 
- kinetic (planewave) :   0.1227695070E+02 (    0.15346E+01/electron)
- V_local (planewave) :  -0.4332801667E+02 (   -0.54160E+01/electron)
- V_nl    (planewave) :  -0.1172164706E+01 (   -0.14652E+00/electron)
- V_Coul  (planewave) :   0.3380133847E+02 (    0.42252E+01/electron)
- V_xc.   (planewave) :  -0.5758847235E+01 (   -0.71986E+00/electron)
- Virial Coefficient  :  -0.1340535654E+01
+ kinetic (planewave) :   0.1227600437E+02 (    0.15345E+01/electron)
+ V_local (planewave) :  -0.4332811312E+02 (   -0.54160E+01/electron)
+ V_nl    (planewave) :  -0.1171289132E+01 (   -0.14641E+00/electron)
+ V_Coul  (planewave) :   0.3380192789E+02 (    0.42252E+01/electron)
+ V_xc.   (planewave) :  -0.5758687230E+01 (   -0.71984E+00/electron)
+ Virial Coefficient  :  -0.1340514478E+01
 
  orbital energies:
-    -0.2754872E+00 (  -7.496eV)    -0.2754876E+00 (  -7.496eV)
-    -0.3340858E+00 (  -9.091eV)    -0.3340797E+00 (  -9.091eV)
-    -0.5115867E+00 ( -13.921eV)    -0.5115867E+00 ( -13.921eV)
-    -0.9692145E+00 ( -26.374eV)    -0.9692112E+00 ( -26.374eV)
+    -0.2753866E+00 (  -7.494eV)    -0.2753874E+00 (  -7.494eV)
+    -0.3339945E+00 (  -9.089eV)    -0.3339910E+00 (  -9.088eV)
+    -0.5115171E+00 ( -13.919eV)    -0.5115181E+00 ( -13.919eV)
+    -0.9691832E+00 ( -26.373eV)    -0.9691793E+00 ( -26.373eV)
 
- Total PSPW energy     :  -0.1718923569E+02
+ Total PSPW energy     :  -0.1718896574E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    1.5588370683161656E-007
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =    6.2699885461370286E-007
+ 
 
 
 == Center of Charge ==
 
-spin up     (   -0.0000,    0.0532,    0.0000 )
-spin down   (    0.0000,    0.0532,   -0.0000 )
-     total  (   -0.0000,    0.0532,    0.0000 )
+spin up     (    0.0000,    0.0534,    0.0001 )
+spin down   (   -0.0000,    0.0534,   -0.0001 )
+     total  (    0.0000,    0.0534,    0.0000 )
 ionic       (    0.0000,    0.1375,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.6741,   -0.0000 ) au
-|mu| =     0.6741 au,       1.7133 Debye
+mu   =  (   -0.0000,    0.6727,   -0.0001 ) au
+|mu| =     0.6727 au,       1.7098 Debye
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -815,40 +833,40 @@ mu   =  (    0.0000,    0.6741,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.835222E+01
-  main loop   :   0.108977E+03
-  epilogue    :   0.189249E+00
-  total       :   0.117519E+03
-  cputime/step:   0.191188E+01       (      57 evalulations,      25 linesearches)
+  prologue    :   0.474301E+01
+  main loop   :   0.546316E+02
+  epilogue    :   0.109651E+00
+  total       :   0.594842E+02
+  cputime/step:   0.815397E+00       (      67 evalulations,      30 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.117519E+03  0.206174E+01       100.0 %
-  i/o time                   :   0.523141E+01  0.917791E-01         4.5 %
-  FFTs                       :   0.666312E+02  0.116897E+01        56.7 %
-  dot products               :   0.306478E+00  0.537681E-02         0.3 %
-  geodesic                   :   0.605608E+00  0.106247E-01         0.5 %
-  ffm_dgemm                  :   0.935721E-01  0.164162E-02         0.1 %
-  fmf_dgemm                  :   0.449869E+00  0.789244E-02         0.4 %
-  mmm_dgemm                  :   0.165700E-02  0.290702E-04         0.0 %
-  m_diagonalize              :   0.156199E-02  0.274032E-04         0.0 %
-  exchange correlation       :   0.328803E+02  0.576848E+00        28.0 %
-  local pseudopotentials     :   0.420700E-02  0.738070E-04         0.0 %
-  non-local pseudopotentials :   0.374418E+00  0.656874E-02         0.3 %
-  hartree potentials         :   0.576230E-01  0.101093E-02         0.0 %
-  ion-ion interaction        :   0.845500E-02  0.148333E-03         0.0 %
-  structure factors          :   0.579949E-01  0.101745E-02         0.0 %
-  phase factors              :   0.130000E-04  0.228070E-06         0.0 %
-  masking and packing        :   0.650508E+01  0.114124E+00         5.5 %
-  queue fft                  :   0.946259E+01  0.166010E+00         8.1 %
-  queue fft (serial)         :   0.413467E+01  0.725380E-01         3.5 %
-  queue fft (message passing):   0.504324E+01  0.884779E-01         4.3 %
-  non-local psp FFM          :   0.179081E+00  0.314177E-02         0.2 %
-  non-local psp FMF          :   0.127127E+00  0.223030E-02         0.1 %
-  non-local psp FFM A        :   0.314849E-01  0.552366E-03         0.0 %
-  non-local psp FFM B        :   0.114939E+00  0.201647E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:25:14 2021  <<<
+  total time                 :   0.594849E+02  0.887835E+00       100.0 %
+  i/o time                   :   0.427981E+01  0.638778E-01         7.2 %
+  FFTs                       :   0.313174E+02  0.467423E+00        52.6 %
+  dot products               :   0.213511E+00  0.318672E-02         0.4 %
+  geodesic                   :   0.304394E+00  0.454319E-02         0.5 %
+  ffm_dgemm                  :   0.466409E-01  0.696132E-03         0.1 %
+  fmf_dgemm                  :   0.213674E+00  0.318917E-02         0.4 %
+  mmm_dgemm                  :   0.101181E-02  0.151016E-04         0.0 %
+  m_diagonalize              :   0.129574E-02  0.193394E-04         0.0 %
+  exchange correlation       :   0.199413E+02  0.297632E+00        33.5 %
+  local pseudopotentials     :   0.154725E-02  0.230933E-04         0.0 %
+  non-local pseudopotentials :   0.206510E+00  0.308224E-02         0.3 %
+  hartree potentials         :   0.427650E-01  0.638284E-03         0.1 %
+  ion-ion interaction        :   0.354491E-02  0.529090E-04         0.0 %
+  structure factors          :   0.275457E-01  0.411130E-03         0.0 %
+  phase factors              :   0.157540E-04  0.235134E-06         0.0 %
+  masking and packing        :   0.351022E+01  0.523914E-01         5.9 %
+  queue fft                  :   0.444893E+01  0.664020E-01         7.5 %
+  queue fft (serial)         :   0.198411E+01  0.296135E-01         3.3 %
+  queue fft (message passing):   0.230667E+01  0.344279E-01         3.9 %
+  non-local psp FFM          :   0.135144E+00  0.201708E-02         0.2 %
+  non-local psp FMF          :   0.438718E-01  0.654803E-03         0.1 %
+  non-local psp FFM A        :   0.155747E-01  0.232458E-03         0.0 %
+  non-local psp FFM B        :   0.691115E-01  0.103151E-02         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:17:07 2022  <<<
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -864,29 +882,35 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:25:14 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:17:07 2022  <<<
           ================ input data ========================
- pseudopotential is not correctly formatted:O.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ O.vpp                                             
+ 
  Generated formatted_filename: ./O.vpp
- pseudopotential is not correctly formatted:H.vpp                                             
-
+ pseudopotential is not correctly formatted:
+ H.vpp                                             
+ 
  Generated formatted_filename: ./H.vpp
  Error reading psi - bad grid
- nfft :                   80                   80                   80
- ngrid:                   96                   96                   96
+ nfft :                       80                       80 
+                       80
+ ngrid:                       96                       96 
+                       96
  Error reading psi - bad grid
- nfft :                   80                   80                   80
- ngrid:                   96                   96                   96
+ nfft :                       80                       80 
+                       80
+ ngrid:                       96                       96 
+                       96
  Error reading psi - bad grid
-
+ 
  Grid is being converted:
  ------------------------
-
+ 
  To turn off automatic grid conversion:
-
+ 
  set nwpw:psi_nogrid .false.
-
+ 
  old_filename: pspw_scan_H2O1.movecs                             
  new_filename: pspw_scan_H2O1.movecs                             
  converting  :  80x 80x 80 -->  96x 96x 96
@@ -901,9 +925,9 @@ converting .... psi:    4 spin: 2
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -922,7 +946,7 @@ converting .... psi:    4 spin: 2
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -930,7 +954,7 @@ converting .... psi:    4 spin: 2
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -952,8 +976,8 @@ converting .... psi:    4 spin: 2
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -970,65 +994,65 @@ converting .... psi:    4 spin: 2
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:25:27 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:17:15 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1720115246E+02   -0.45910E-05    0.36140E-03
-      20   -0.1720116492E+02   -0.36249E-06    0.66398E-06
-      30   -0.1720116672E+02   -0.11910E-06    0.33708E-07
-      40   -0.1720116682E+02   -0.95563E-07    0.21957E-09
+      10   -0.1720094834E+02   -0.48253E-05    0.34642E-03
+      20   -0.1720096259E+02   -0.41698E-06    0.79409E-06
+      30   -0.1720096458E+02   -0.13116E-06    0.32112E-07
+      40   -0.1720096467E+02   -0.92091E-07    0.21956E-09
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:29:49 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:19:04 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1720116682E+02 (   -0.57337E+01/ion)
- total orbital energy:  -0.4176181841E+01 (   -0.52202E+00/electron)
- hartree   energy    :   0.1691566983E+02 (    0.21145E+01/electron)
- exc-corr  energy    :  -0.4237709829E+01 (   -0.52971E+00/electron)
+ total     energy    :  -0.1720096467E+02 (   -0.57337E+01/ion)
+ total orbital energy:  -0.4175964216E+01 (   -0.52200E+00/electron)
+ hartree   energy    :   0.1691562873E+02 (    0.21145E+01/electron)
+ exc-corr  energy    :  -0.4237496217E+01 (   -0.52969E+00/electron)
  ion-ion   energy    :   0.2366648438E+01 (    0.78888E+00/ion)
 
- kinetic (planewave) :   0.1231020280E+02 (    0.15388E+01/electron)
- V_local (planewave) :  -0.4336330616E+02 (   -0.54204E+01/electron)
- V_nl    (planewave) :  -0.1192671907E+01 (   -0.14908E+00/electron)
- V_Coul  (planewave) :   0.3383133967E+02 (    0.42289E+01/electron)
- V_xc.   (planewave) :  -0.5761746246E+01 (   -0.72022E+00/electron)
- Virial Coefficient  :  -0.1339245576E+01
+ kinetic (planewave) :   0.1230932761E+02 (    0.15387E+01/electron)
+ V_local (planewave) :  -0.4336288503E+02 (   -0.54204E+01/electron)
+ V_nl    (planewave) :  -0.1192188197E+01 (   -0.14902E+00/electron)
+ V_Coul  (planewave) :   0.3383125745E+02 (    0.42289E+01/electron)
+ V_xc.   (planewave) :  -0.5761476048E+01 (   -0.72018E+00/electron)
+ Virial Coefficient  :  -0.1339252017E+01
 
  orbital energies:
-    -0.2713062E+00 (  -7.383eV)    -0.2713055E+00 (  -7.383eV)
-    -0.3372675E+00 (  -9.178eV)    -0.3372662E+00 (  -9.178eV)
-    -0.5137278E+00 ( -13.979eV)    -0.5137283E+00 ( -13.979eV)
-    -0.9657905E+00 ( -26.281eV)    -0.9657898E+00 ( -26.281eV)
+    -0.2712403E+00 (  -7.381eV)    -0.2712394E+00 (  -7.381eV)
+    -0.3372340E+00 (  -9.177eV)    -0.3372327E+00 (  -9.177eV)
+    -0.5137079E+00 ( -13.979eV)    -0.5137085E+00 ( -13.979eV)
+    -0.9658013E+00 ( -26.281eV)    -0.9658001E+00 ( -26.281eV)
 
- Total PSPW energy     :  -0.1720116682E+02
+ Total PSPW energy     :  -0.1720096467E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    4.6021156219211434E-008
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =    1.9875222845300300E-007
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0528,    0.0000 )
-spin down   (    0.0000,    0.0528,   -0.0000 )
-     total  (    0.0000,    0.0528,    0.0000 )
+spin up     (    0.0000,    0.0529,    0.0001 )
+spin down   (   -0.0000,    0.0529,   -0.0000 )
+     total  (    0.0000,    0.0529,    0.0000 )
 ionic       (    0.0000,    0.1375,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.6773,   -0.0000 ) au
-|mu| =     0.6773 au,       1.7213 Debye
+mu   =  (   -0.0000,    0.6766,   -0.0000 ) au
+|mu| =     0.6766 au,       1.7197 Debye
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -1036,48 +1060,48 @@ mu   =  (   -0.0000,    0.6773,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.120636E+02
-  main loop   :   0.262148E+03
-  epilogue    :   0.340715E+00
-  total       :   0.274552E+03
-  cputime/step:   0.364094E+01       (      72 evalulations,      31 linesearches)
+  prologue    :   0.770810E+01
+  main loop   :   0.109272E+03
+  epilogue    :   0.195084E+00
+  total       :   0.117175E+03
+  cputime/step:   0.151766E+01       (      72 evalulations,      31 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.274552E+03  0.381323E+01       100.0 %
-  i/o time                   :   0.900867E+01  0.125120E+00         3.3 %
-  FFTs                       :   0.159843E+03  0.222004E+01        58.2 %
-  dot products               :   0.666724E+00  0.926005E-02         0.2 %
-  geodesic                   :   0.128436E+01  0.178384E-01         0.5 %
-  ffm_dgemm                  :   0.197274E+00  0.273992E-02         0.1 %
-  fmf_dgemm                  :   0.992892E+00  0.137902E-01         0.4 %
-  mmm_dgemm                  :   0.256200E-02  0.355833E-04         0.0 %
-  m_diagonalize              :   0.173699E-02  0.241248E-04         0.0 %
-  exchange correlation       :   0.809505E+02  0.112431E+01        29.5 %
-  local pseudopotentials     :   0.864300E-02  0.120042E-03         0.0 %
-  non-local pseudopotentials :   0.848392E+00  0.117832E-01         0.3 %
-  hartree potentials         :   0.117686E+00  0.163453E-02         0.0 %
-  ion-ion interaction        :   0.196800E-01  0.273333E-03         0.0 %
-  structure factors          :   0.136412E+00  0.189461E-02         0.0 %
-  phase factors              :   0.170000E-04  0.236111E-06         0.0 %
-  masking and packing        :   0.158016E+02  0.219466E+00         5.8 %
-  queue fft                  :   0.230567E+02  0.320231E+00         8.4 %
-  queue fft (serial)         :   0.104313E+02  0.144879E+00         3.8 %
-  queue fft (message passing):   0.120062E+02  0.166752E+00         4.4 %
-  non-local psp FFM          :   0.425970E+00  0.591625E-02         0.2 %
-  non-local psp FMF          :   0.265347E+00  0.368537E-02         0.1 %
-  non-local psp FFM A        :   0.756289E-01  0.105040E-02         0.0 %
-  non-local psp FFM B        :   0.256555E+00  0.356326E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:29:49 2021  <<<
-
- Task  times  cpu:      619.9s     wall:      619.9s
-
-
+  total time                 :   0.117176E+03  0.162744E+01       100.0 %
+  i/o time                   :   0.720100E+01  0.100014E+00         6.1 %
+  FFTs                       :   0.640832E+02  0.890045E+00        54.7 %
+  dot products               :   0.524415E+00  0.728355E-02         0.4 %
+  geodesic                   :   0.593782E+00  0.824697E-02         0.5 %
+  ffm_dgemm                  :   0.133069E+00  0.184818E-02         0.1 %
+  fmf_dgemm                  :   0.384239E+00  0.533665E-02         0.3 %
+  mmm_dgemm                  :   0.112179E-02  0.155804E-04         0.0 %
+  m_diagonalize              :   0.132714E-02  0.184326E-04         0.0 %
+  exchange correlation       :   0.380122E+02  0.527947E+00        32.4 %
+  local pseudopotentials     :   0.275465E-02  0.382591E-04         0.0 %
+  non-local pseudopotentials :   0.404589E+00  0.561929E-02         0.3 %
+  hartree potentials         :   0.565774E-01  0.785798E-03         0.0 %
+  ion-ion interaction        :   0.773006E-02  0.107362E-03         0.0 %
+  structure factors          :   0.490817E-01  0.681690E-03         0.0 %
+  phase factors              :   0.167290E-04  0.232347E-06         0.0 %
+  masking and packing        :   0.770176E+01  0.106969E+00         6.6 %
+  queue fft                  :   0.889765E+01  0.123579E+00         7.6 %
+  queue fft (serial)         :   0.367288E+01  0.510123E-01         3.1 %
+  queue fft (message passing):   0.490471E+01  0.681209E-01         4.2 %
+  non-local psp FFM          :   0.260401E+00  0.361669E-02         0.2 %
+  non-local psp FMF          :   0.924264E-01  0.128370E-02         0.1 %
+  non-local psp FFM A        :   0.301918E-01  0.419331E-03         0.0 %
+  non-local psp FFM B        :   0.110585E+00  0.153590E-02         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:19:04 2022  <<<
+
+ Task  times  cpu:      269.2s     wall:      288.4s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -1093,16 +1117,18 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:29:49 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:19:04 2022  <<<
           ================ input data ========================
- wavefunction adjust, new psi:pspw_scan_H2O1.movecs                             
- -   spin, nalpha, nbeta:                    1                    4                    0
+ wavefunction adjust, new psi:
+ pspw_scan_H2O1.movecs                             
+ -   spin, nalpha, nbeta:                        1                        4 
+                        0
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -1121,7 +1147,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -1129,7 +1155,7 @@ Time spent doing                        total          step       percent
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -1151,8 +1177,8 @@ Time spent doing                        total          step       percent
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -1169,63 +1195,63 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:29:52 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:19:05 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
      -  15 steepest descent iterations performed
-      10   -0.1720116720E+02   -0.13418E-07    0.76845E-10
+      10   -0.1720096518E+02   -0.22342E-07    0.78178E-11
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:30:29 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:19:24 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1720116720E+02 (   -0.57337E+01/ion)
- total orbital energy:  -0.4176171209E+01 (   -0.10440E+01/electron)
- hartree   energy    :   0.1691568237E+02 (    0.42289E+01/electron)
- exc-corr  energy    :  -0.4237708984E+01 (   -0.10594E+01/electron)
+ total     energy    :  -0.1720096518E+02 (   -0.57337E+01/ion)
+ total orbital energy:  -0.4175931089E+01 (   -0.10440E+01/electron)
+ hartree   energy    :   0.1691566521E+02 (    0.42289E+01/electron)
+ exc-corr  energy    :  -0.4237498411E+01 (   -0.10594E+01/electron)
  ion-ion   energy    :   0.2366648438E+01 (    0.78888E+00/ion)
 
- kinetic (planewave) :   0.1231020974E+02 (    0.30776E+01/electron)
- V_local (planewave) :  -0.4336331718E+02 (   -0.10841E+02/electron)
- V_nl    (planewave) :  -0.1192681579E+01 (   -0.29817E+00/electron)
- V_Coul  (planewave) :   0.3383136474E+02 (    0.84578E+01/electron)
- V_xc.   (planewave) :  -0.5761746930E+01 (   -0.14404E+01/electron)
- Virial Coefficient  :  -0.1339244521E+01
+ kinetic (planewave) :   0.1230935800E+02 (    0.30773E+01/electron)
+ V_local (planewave) :  -0.4336292734E+02 (   -0.10841E+02/electron)
+ V_nl    (planewave) :  -0.1192211081E+01 (   -0.29805E+00/electron)
+ V_Coul  (planewave) :   0.3383133041E+02 (    0.84578E+01/electron)
+ V_xc.   (planewave) :  -0.5761481089E+01 (   -0.14404E+01/electron)
+ Virial Coefficient  :  -0.1339248488E+01
 
  orbital energies:
-    -0.2713075E+00 (  -7.383eV)
-    -0.3372631E+00 (  -9.177eV)
-    -0.5137263E+00 ( -13.979eV)
-    -0.9657887E+00 ( -26.281eV)
+    -0.2712386E+00 (  -7.381eV)
+    -0.3372271E+00 (  -9.176eV)
+    -0.5137038E+00 ( -13.979eV)
+    -0.9657960E+00 ( -26.281eV)
 
- Total PSPW energy     :  -0.1720116720E+02
+ Total PSPW energy     :  -0.1720096518E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0528,    0.0000 )
-spin down   (    0.0000,    0.0528,    0.0000 )
-     total  (    0.0000,    0.0528,    0.0000 )
+spin up     (    0.0000,    0.0529,    0.0001 )
+spin down   (    0.0000,    0.0529,    0.0001 )
+     total  (    0.0000,    0.0529,    0.0001 )
 ionic       (    0.0000,    0.1375,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.6773,   -0.0002 ) au
-|mu| =     0.6773 au,       1.7215 Debye
+mu   =  (   -0.0000,    0.6768,   -0.0004 ) au
+|mu| =     0.6768 au,       1.7200 Debye
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -1233,62 +1259,62 @@ mu   =  (   -0.0000,    0.6773,   -0.0002 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.332377E+01
-  main loop   :   0.364209E+02
-  epilogue    :   0.160068E+00
-  total       :   0.399047E+02
-  cputime/step:   0.182104E+01       (      20 evalulations,       1 linesearches)
+  prologue    :   0.906705E+00
+  main loop   :   0.192632E+02
+  epilogue    :   0.125556E+00
+  total       :   0.202955E+02
+  cputime/step:   0.837531E+00       (      23 evalulations,       1 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.399052E+02  0.199526E+01       100.0 %
-  i/o time                   :   0.387102E+00  0.193551E-01         1.0 %
-  FFTs                       :   0.211576E+02  0.105788E+01        53.0 %
-  dot products               :   0.545720E-01  0.272860E-02         0.1 %
-  geodesic                   :   0.210190E-01  0.105095E-02         0.1 %
-  ffm_dgemm                  :   0.409380E-01  0.204690E-02         0.1 %
-  fmf_dgemm                  :   0.280870E-01  0.140435E-02         0.1 %
-  mmm_dgemm                  :   0.232953E-03  0.116477E-04         0.0 %
-  m_diagonalize              :   0.899990E-04  0.449995E-05         0.0 %
-  exchange correlation       :   0.122862E+02  0.614308E+00        30.8 %
-  local pseudopotentials     :   0.648000E-02  0.324000E-03         0.0 %
-  non-local pseudopotentials :   0.153303E+00  0.766515E-02         0.4 %
-  hartree potentials         :   0.200390E-01  0.100195E-02         0.1 %
-  ion-ion interaction        :   0.453100E-02  0.226550E-03         0.0 %
-  structure factors          :   0.344400E-01  0.172200E-02         0.1 %
-  phase factors              :   0.130000E-04  0.650000E-06         0.0 %
-  masking and packing        :   0.214364E+01  0.107182E+00         5.4 %
-  queue fft                  :   0.307181E+01  0.153591E+00         7.7 %
-  queue fft (serial)         :   0.137329E+01  0.686645E-01         3.4 %
-  queue fft (message passing):   0.160529E+01  0.802647E-01         4.0 %
-  non-local psp FFM          :   0.754960E-01  0.377480E-02         0.2 %
-  non-local psp FMF          :   0.387990E-01  0.193995E-02         0.1 %
-  non-local psp FFM A        :   0.200940E-01  0.100470E-02         0.1 %
-  non-local psp FFM B        :   0.389200E-01  0.194600E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:30:29 2021  <<<
-
- Task  times  cpu:       39.9s     wall:       39.9s
-
-
+  total time                 :   0.202962E+02  0.882442E+00       100.0 %
+  i/o time                   :   0.271972E+00  0.118249E-01         1.3 %
+  FFTs                       :   0.118182E+02  0.513833E+00        58.2 %
+  dot products               :   0.701559E-01  0.305026E-02         0.3 %
+  geodesic                   :   0.120379E-01  0.523386E-03         0.1 %
+  ffm_dgemm                  :   0.191496E-01  0.832591E-03         0.1 %
+  fmf_dgemm                  :   0.130754E-01  0.568495E-03         0.1 %
+  mmm_dgemm                  :   0.217602E-03  0.946096E-05         0.0 %
+  m_diagonalize              :   0.752200E-04  0.327043E-05         0.0 %
+  exchange correlation       :   0.635133E+01  0.276145E+00        31.3 %
+  local pseudopotentials     :   0.221575E-02  0.963368E-04         0.0 %
+  non-local pseudopotentials :   0.112380E+00  0.488610E-02         0.6 %
+  hartree potentials         :   0.156303E-01  0.679578E-03         0.1 %
+  ion-ion interaction        :   0.190426E-02  0.827939E-04         0.0 %
+  structure factors          :   0.144291E-01  0.627351E-03         0.1 %
+  phase factors              :   0.172940E-04  0.751913E-06         0.0 %
+  masking and packing        :   0.142702E+01  0.620444E-01         7.0 %
+  queue fft                  :   0.152986E+01  0.665155E-01         7.5 %
+  queue fft (serial)         :   0.616294E+00  0.267954E-01         3.0 %
+  queue fft (message passing):   0.862092E+00  0.374823E-01         4.2 %
+  non-local psp FFM          :   0.789740E-01  0.343365E-02         0.4 %
+  non-local psp FMF          :   0.141625E-01  0.615760E-03         0.1 %
+  non-local psp FFM A        :   0.940870E-02  0.409074E-03         0.0 %
+  non-local psp FFM B        :   0.223496E-01  0.971721E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:19:25 2022  <<<
+
+ Task  times  cpu:       17.5s     wall:       20.3s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
-
+ 
+ 
+ 
   Deleted DRIVER restart files 
-
-
-
+ 
+ 
+ 
                            NWChem Geometry Optimization
                            ----------------------------
-
-
-
-
+ 
+ 
+ 
+ 
                              pspw_scan QA test for H2O
-
-
+ 
+ 
  maximum gradient threshold         (gmax) =   0.000450
  rms gradient threshold             (grms) =   0.000300
  maximum cartesian step threshold   (xmax) =   0.001800
@@ -1312,31 +1338,31 @@ Time spent doing                        total          step       percent
           Energy Minimization
           -------------------
 
-
+ 
  Using diagonal initial Hessian 
 
           --------
           Step   0
           --------
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
     1 O                    8.0000     0.00000000    -0.05890000     0.00000000
     2 H                    1.0000    -0.81100000     0.46770000     0.00000000
     3 H                    1.0000     0.81100000     0.46770000     0.00000000
-
+ 
       Atomic Mass 
       ----------- 
-
+ 
       O                 15.994910
       H                  1.007825
-
+ 
 
  Effective nuclear repulsion energy (a.u.)       9.0823094384
 
@@ -1345,7 +1371,7 @@ Time spent doing                        total          step       percent
         X                 Y               Z
  ---------------- ---------------- ----------------
      0.0000000000     0.8772108039     0.0000000000
-
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -1361,14 +1387,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:30:29 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:19:25 2022  <<<
           ================ input data ========================
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -1387,7 +1413,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -1395,7 +1421,7 @@ Time spent doing                        total          step       percent
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -1417,8 +1443,8 @@ Time spent doing                        total          step       percent
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -1435,79 +1461,79 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:30:32 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:19:25 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1720116723E+02   -0.31838E-07    0.44939E-10
+      10   -0.1720096520E+02   -0.18498E-07    0.52371E-11
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:30:41 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:19:32 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1720116723E+02 (   -0.57337E+01/ion)
- total orbital energy:  -0.4176173490E+01 (   -0.10440E+01/electron)
- hartree   energy    :   0.1691568002E+02 (    0.42289E+01/electron)
- exc-corr  energy    :  -0.4237707885E+01 (   -0.10594E+01/electron)
+ total     energy    :  -0.1720096520E+02 (   -0.57337E+01/ion)
+ total orbital energy:  -0.4175931577E+01 (   -0.10440E+01/electron)
+ hartree   energy    :   0.1691566468E+02 (    0.42289E+01/electron)
+ exc-corr  energy    :  -0.4237498145E+01 (   -0.10594E+01/electron)
  ion-ion   energy    :   0.2366648438E+01 (    0.78888E+00/ion)
 
- kinetic (planewave) :   0.1231020434E+02 (    0.30776E+01/electron)
- V_local (planewave) :  -0.4336331121E+02 (   -0.10841E+02/electron)
- V_nl    (planewave) :  -0.1192680939E+01 (   -0.29817E+00/electron)
- V_Coul  (planewave) :   0.3383136004E+02 (    0.84578E+01/electron)
- V_xc.   (planewave) :  -0.5761745728E+01 (   -0.14404E+01/electron)
- Virial Coefficient  :  -0.1339244855E+01
+ kinetic (planewave) :   0.1230935692E+02 (    0.30773E+01/electron)
+ V_local (planewave) :  -0.4336292583E+02 (   -0.10841E+02/electron)
+ V_nl    (planewave) :  -0.1192211255E+01 (   -0.29805E+00/electron)
+ V_Coul  (planewave) :   0.3383132936E+02 (    0.84578E+01/electron)
+ V_xc.   (planewave) :  -0.5761480765E+01 (   -0.14404E+01/electron)
+ Virial Coefficient  :  -0.1339248557E+01
 
  orbital energies:
-    -0.2713082E+00 (  -7.383eV)
-    -0.3372631E+00 (  -9.177eV)
-    -0.5137264E+00 ( -13.979eV)
-    -0.9657890E+00 ( -26.281eV)
+    -0.2712383E+00 (  -7.381eV)
+    -0.3372278E+00 (  -9.177eV)
+    -0.5137035E+00 ( -13.979eV)
+    -0.9657961E+00 ( -26.281eV)
 
- Total PSPW energy     :  -0.1720116723E+02
+ Total PSPW energy     :  -0.1720096520E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0528,    0.0000 )
-spin down   (    0.0000,    0.0528,    0.0000 )
-     total  (    0.0000,    0.0528,    0.0000 )
+spin up     (    0.0000,    0.0529,    0.0001 )
+spin down   (    0.0000,    0.0529,    0.0001 )
+     total  (    0.0000,    0.0529,    0.0001 )
 ionic       (    0.0000,    0.1375,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.6774,   -0.0002 ) au
-|mu| =     0.6774 au,       1.7216 Debye
+mu   =  (   -0.0000,    0.6768,   -0.0004 ) au
+|mu| =     0.6768 au,       1.7200 Debye
 
 
-Translation force removed: (   -0.00000    0.02207    0.00000)
+Translation force removed: (   -0.00001    0.02209   -0.00001)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 O    (   -0.000001    0.006948   -0.000001 )
-        2 H    (    0.034028   -0.027782    0.000005 )
-        3 H    (   -0.034023   -0.027783    0.000006 )
-        C.O.M. (    0.000000    0.000000   -0.000000 )
+        1 O    (   -0.000002    0.006940   -0.000008 )
+        2 H    (    0.033983   -0.027752    0.000032 )
+        3 H    (   -0.033970   -0.027751    0.000032 )
+        C.O.M. (   -0.000000   -0.000000    0.000000 )
           ===============================================
-          |F|       =   0.625101E-01
-          |F|/nion  =   0.208367E-01
-          max|Fatom|=   0.439292E-01 (   2.259eV/Angstrom)
+          |F|       =   0.624284E-01
+          |F|/nion  =   0.208095E-01
+          max|Fatom|=   0.438754E-01 (   2.256eV/Angstrom)
 
 
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -1515,44 +1541,44 @@ Translation force removed: (   -0.00000    0.02207    0.00000)
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.279398E+01
-  main loop   :   0.950077E+01
-  epilogue    :   0.156636E+00
-  total       :   0.124514E+02
-  cputime/step:   0.158346E+01       (       6 evalulations,       1 linesearches)
+  prologue    :   0.757150E+00
+  main loop   :   0.660891E+01
+  epilogue    :   0.158906E+00
+  total       :   0.752496E+01
+  cputime/step:   0.826113E+00       (       8 evalulations,       1 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.124519E+02  0.207532E+01       100.0 %
-  i/o time                   :   0.311938E+00  0.519897E-01         2.5 %
-  FFTs                       :   0.556657E+01  0.927761E+00        44.7 %
-  dot products               :   0.276419E-01  0.460699E-02         0.2 %
-  geodesic                   :   0.217640E-01  0.362733E-02         0.2 %
-  ffm_dgemm                  :   0.213000E-02  0.355001E-03         0.0 %
-  fmf_dgemm                  :   0.182800E-01  0.304667E-02         0.1 %
-  mmm_dgemm                  :   0.890000E-04  0.148333E-04         0.0 %
-  m_diagonalize              :   0.769990E-04  0.128332E-04         0.0 %
-  exchange correlation       :   0.299397E+01  0.498994E+00        24.0 %
-  local pseudopotentials     :   0.148430E-01  0.247383E-02         0.1 %
-  non-local pseudopotentials :   0.532560E-01  0.887600E-02         0.4 %
-  hartree potentials         :   0.111620E-01  0.186033E-02         0.1 %
-  ion-ion interaction        :   0.136220E-01  0.227033E-02         0.1 %
-  structure factors          :   0.192070E-01  0.320116E-02         0.2 %
-  phase factors              :   0.130000E-04  0.216667E-05         0.0 %
-  masking and packing        :   0.628068E+00  0.104678E+00         5.0 %
-  queue fft                  :   0.813534E+00  0.135589E+00         6.5 %
-  queue fft (serial)         :   0.339880E+00  0.566467E-01         2.7 %
-  queue fft (message passing):   0.447285E+00  0.745475E-01         3.6 %
-  non-local psp FFM          :   0.194040E-01  0.323400E-02         0.2 %
-  non-local psp FMF          :   0.107450E-01  0.179083E-02         0.1 %
-  non-local psp FFM A        :   0.560899E-02  0.934832E-03         0.0 %
-  non-local psp FFM B        :   0.966700E-02  0.161117E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:30:41 2021  <<<
+  total time                 :   0.752566E+01  0.940707E+00       100.0 %
+  i/o time                   :   0.284280E+00  0.355350E-01         3.8 %
+  FFTs                       :   0.384995E+01  0.481244E+00        51.2 %
+  dot products               :   0.229519E-01  0.286898E-02         0.3 %
+  geodesic                   :   0.141664E-01  0.177079E-02         0.2 %
+  ffm_dgemm                  :   0.115673E-02  0.144591E-03         0.0 %
+  fmf_dgemm                  :   0.119473E-01  0.149342E-02         0.2 %
+  mmm_dgemm                  :   0.722620E-04  0.903275E-05         0.0 %
+  m_diagonalize              :   0.736810E-04  0.921013E-05         0.0 %
+  exchange correlation       :   0.197344E+01  0.246680E+00        26.2 %
+  local pseudopotentials     :   0.762232E-02  0.952791E-03         0.1 %
+  non-local pseudopotentials :   0.405055E-01  0.506319E-02         0.5 %
+  hartree potentials         :   0.628271E-02  0.785339E-03         0.1 %
+  ion-ion interaction        :   0.214827E-01  0.268533E-02         0.3 %
+  structure factors          :   0.868151E-02  0.108519E-02         0.1 %
+  phase factors              :   0.176990E-04  0.221237E-05         0.0 %
+  masking and packing        :   0.623172E+00  0.778965E-01         8.3 %
+  queue fft                  :   0.541535E+00  0.676919E-01         7.2 %
+  queue fft (serial)         :   0.211687E+00  0.264609E-01         2.8 %
+  queue fft (message passing):   0.310236E+00  0.387795E-01         4.1 %
+  non-local psp FFM          :   0.158261E-01  0.197826E-02         0.2 %
+  non-local psp FMF          :   0.468650E-02  0.585812E-03         0.1 %
+  non-local psp FFM A        :   0.321829E-02  0.402286E-03         0.0 %
+  non-local psp FFM B        :   0.851981E-02  0.106498E-02         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:19:32 2022  <<<
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0     -17.20116723  0.0D+00  0.03403  0.02084  0.00000  0.00000    672.3
+@    0     -17.20096520  0.0D+00  0.03398  0.02081  0.00000  0.00000    316.2
                                                                     
 
           ****************************************************
@@ -1570,14 +1596,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:30:41 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:19:32 2022  <<<
           ================ input data ========================
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -1596,7 +1622,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -1604,7 +1630,7 @@ Time spent doing                        total          step       percent
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -1626,8 +1652,8 @@ Time spent doing                        total          step       percent
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -1644,65 +1670,66 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:30:44 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:19:33 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1720399021E+02   -0.17840E-03    0.79203E-02
-      20   -0.1720443962E+02   -0.90795E-05    0.32119E-04
-      30   -0.1720446752E+02   -0.72728E-06    0.48112E-06
-      40   -0.1720447012E+02   -0.98093E-07    0.33931E-07
+      10   -0.1720377634E+02   -0.18034E-03    0.78798E-02
+      20   -0.1720423557E+02   -0.96111E-05    0.32915E-04
+      30   -0.1720426636E+02   -0.77408E-06    0.48860E-06
+      40   -0.1720426984E+02   -0.15115E-06    0.46337E-07
+      50   -0.1720427003E+02   -0.86374E-07    0.25455E-09
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:33:13 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:20:49 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1720447012E+02 (   -0.57348E+01/ion)
- total orbital energy:  -0.4262907369E+01 (   -0.10657E+01/electron)
- hartree   energy    :   0.1711470260E+02 (    0.42787E+01/electron)
- exc-corr  energy    :  -0.4272499707E+01 (   -0.10681E+01/electron)
- ion-ion   energy    :   0.2635828920E+01 (    0.87861E+00/ion)
+ total     energy    :  -0.1720427003E+02 (   -0.57348E+01/ion)
+ total orbital energy:  -0.4262574943E+01 (   -0.10656E+01/electron)
+ hartree   energy    :   0.1711446526E+02 (    0.42786E+01/electron)
+ exc-corr  energy    :  -0.4272243451E+01 (   -0.10681E+01/electron)
+ ion-ion   energy    :   0.2635530887E+01 (    0.87851E+00/ion)
 
- kinetic (planewave) :   0.1243370875E+02 (    0.31084E+01/electron)
- V_local (planewave) :  -0.4388772565E+02 (   -0.10972E+02/electron)
- V_nl    (planewave) :  -0.1228485032E+01 (   -0.30712E+00/electron)
- V_Coul  (planewave) :   0.3422940521E+02 (    0.85574E+01/electron)
- V_xc.   (planewave) :  -0.5809810638E+01 (   -0.14525E+01/electron)
- Virial Coefficient  :  -0.1342850830E+01
+ kinetic (planewave) :   0.1243272936E+02 (    0.31082E+01/electron)
+ V_local (planewave) :  -0.4388673749E+02 (   -0.10972E+02/electron)
+ V_nl    (planewave) :  -0.1228014590E+01 (   -0.30700E+00/electron)
+ V_Coul  (planewave) :   0.3422893052E+02 (    0.85572E+01/electron)
+ V_xc.   (planewave) :  -0.5809482733E+01 (   -0.14524E+01/electron)
+ Virial Coefficient  :  -0.1342851101E+01
 
  orbital energies:
-    -0.2768349E+00 (  -7.533eV)
-    -0.3543305E+00 (  -9.642eV)
-    -0.5130311E+00 ( -13.960eV)
-    -0.9872572E+00 ( -26.865eV)
+    -0.2767674E+00 (  -7.531eV)
+    -0.3542601E+00 (  -9.640eV)
+    -0.5130284E+00 ( -13.960eV)
+    -0.9872316E+00 ( -26.864eV)
 
- Total PSPW energy     :  -0.1720447012E+02
+ Total PSPW energy     :  -0.1720427003E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (   -0.0000,    0.0144,    0.0000 )
-spin down   (   -0.0000,    0.0144,    0.0000 )
-     total  (   -0.0000,    0.0144,    0.0000 )
-ionic       (   -0.0000,    0.1055,    0.0000 )
+spin up     (   -0.0000,    0.0145,    0.0000 )
+spin down   (   -0.0000,    0.0145,    0.0000 )
+     total  (   -0.0000,    0.0145,    0.0000 )
+ionic       (   -0.0000,    0.1056,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.7288,   -0.0000 ) au
-|mu| =     0.7288 au,       1.8523 Debye
+mu   =  (    0.0000,    0.7284,   -0.0001 ) au
+|mu| =     0.7284 au,       1.8512 Debye
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -1710,75 +1737,75 @@ mu   =  (   -0.0000,    0.7288,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.277654E+01
-  main loop   :   0.148720E+03
-  epilogue    :   0.196206E+00
-  total       :   0.151693E+03
-  cputime/step:   0.172931E+01       (      86 evalulations,      39 linesearches)
+  prologue    :   0.657564E+00
+  main loop   :   0.758752E+02
+  epilogue    :   0.919275E-01
+  total       :   0.766247E+02
+  cputime/step:   0.807183E+00       (      94 evalulations,      42 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.151694E+03  0.176388E+01       100.0 %
-  i/o time                   :   0.351640E+00  0.408884E-02         0.2 %
-  FFTs                       :   0.861865E+02  0.100217E+01        56.8 %
-  dot products               :   0.386922E+00  0.449910E-02         0.3 %
-  geodesic                   :   0.757503E+00  0.880817E-02         0.5 %
-  ffm_dgemm                  :   0.105733E+00  0.122945E-02         0.1 %
-  fmf_dgemm                  :   0.565286E+00  0.657309E-02         0.4 %
-  mmm_dgemm                  :   0.217400E-02  0.252791E-04         0.0 %
-  m_diagonalize              :   0.186797E-02  0.217206E-04         0.0 %
-  exchange correlation       :   0.492369E+02  0.572522E+00        32.5 %
-  local pseudopotentials     :   0.636300E-02  0.739884E-04         0.0 %
-  non-local pseudopotentials :   0.629082E+00  0.731491E-02         0.4 %
-  hartree potentials         :   0.132003E+00  0.153492E-02         0.1 %
-  ion-ion interaction        :   0.191580E-01  0.222767E-03         0.0 %
-  structure factors          :   0.135066E+00  0.157053E-02         0.1 %
-  phase factors              :   0.130000E-04  0.151163E-06         0.0 %
-  masking and packing        :   0.869436E+01  0.101097E+00         5.7 %
-  queue fft                  :   0.123869E+02  0.144033E+00         8.2 %
-  queue fft (serial)         :   0.537400E+01  0.624884E-01         3.5 %
-  queue fft (message passing):   0.662655E+01  0.770529E-01         4.4 %
-  non-local psp FFM          :   0.303270E+00  0.352640E-02         0.2 %
-  non-local psp FMF          :   0.159697E+00  0.185694E-02         0.1 %
-  non-local psp FFM A        :   0.852258E-01  0.990998E-03         0.1 %
-  non-local psp FFM B        :   0.152198E+00  0.176974E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:33:13 2021  <<<
+  total time                 :   0.766254E+02  0.815163E+00       100.0 %
+  i/o time                   :   0.212091E+00  0.225628E-02         0.3 %
+  FFTs                       :   0.452873E+02  0.481780E+00        59.1 %
+  dot products               :   0.314188E+00  0.334243E-02         0.4 %
+  geodesic                   :   0.368619E+00  0.392148E-02         0.5 %
+  ffm_dgemm                  :   0.556060E-01  0.591553E-03         0.1 %
+  fmf_dgemm                  :   0.236520E+00  0.251617E-02         0.3 %
+  mmm_dgemm                  :   0.130240E-02  0.138554E-04         0.0 %
+  m_diagonalize              :   0.151703E-02  0.161386E-04         0.0 %
+  exchange correlation       :   0.248877E+02  0.264763E+00        32.5 %
+  local pseudopotentials     :   0.224713E-02  0.239056E-04         0.0 %
+  non-local pseudopotentials :   0.353382E+00  0.375938E-02         0.5 %
+  hartree potentials         :   0.107537E+00  0.114401E-02         0.1 %
+  ion-ion interaction        :   0.959334E-02  0.102057E-03         0.0 %
+  structure factors          :   0.704739E-01  0.749723E-03         0.1 %
+  phase factors              :   0.171670E-04  0.182628E-06         0.0 %
+  masking and packing        :   0.541601E+01  0.576171E-01         7.1 %
+  queue fft                  :   0.618206E+01  0.657666E-01         8.1 %
+  queue fft (serial)         :   0.249552E+01  0.265481E-01         3.3 %
+  queue fft (message passing):   0.345886E+01  0.367964E-01         4.5 %
+  non-local psp FFM          :   0.218315E+00  0.232250E-02         0.3 %
+  non-local psp FMF          :   0.578318E-01  0.615232E-03         0.1 %
+  non-local psp FFM A        :   0.422803E-01  0.449790E-03         0.1 %
+  non-local psp FFM B        :   0.817348E-01  0.869520E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:20:49 2022  <<<
  Line search: 
-     step= 1.00 grad=-7.3D-03 hess= 4.0D-03 energy=    -17.204470 mode=accept  
- new step= 1.00                   predicted energy=    -17.204470
+     step= 1.00 grad=-7.2D-03 hess= 3.9D-03 energy=    -17.204270 mode=accept  
+ new step= 1.00                   predicted energy=    -17.204270
 
           --------
           Step   1
           --------
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.00000107    -0.08599391    -0.00000000
-    2 H                    1.0000    -0.74070880     0.48124661     0.00000000
-    3 H                    1.0000     0.74070987     0.48124730     0.00000000
-
+    1 O                    8.0000    -0.00000324    -0.08592404    -0.00000000
+    2 H                    1.0000    -0.74082952     0.48121097     0.00000000
+    3 H                    1.0000     0.74083276     0.48121307     0.00000000
+ 
       Atomic Mass 
       ----------- 
-
+ 
       O                 15.994910
       H                  1.007825
+ 
 
-
- Effective nuclear repulsion energy (a.u.)       9.4324594849
+ Effective nuclear repulsion energy (a.u.)       9.4320797834
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0000142030     0.5188103242    -0.0000000000
-
+    -0.0000429049     0.5197345723    -0.0000000000
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -1794,14 +1821,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:33:13 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:20:49 2022  <<<
           ================ input data ========================
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -1820,7 +1847,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -1828,7 +1855,7 @@ Time spent doing                        total          step       percent
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -1850,8 +1877,8 @@ Time spent doing                        total          step       percent
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -1868,79 +1895,79 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:33:18 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:20:49 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1720447025E+02   -0.20512E-07    0.66734E-10
+      10   -0.1720427009E+02   -0.59257E-07    0.36215E-10
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:33:32 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:20:54 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1720447025E+02 (   -0.57348E+01/ion)
- total orbital energy:  -0.4262906207E+01 (   -0.10657E+01/electron)
- hartree   energy    :   0.1711470436E+02 (    0.42787E+01/electron)
- exc-corr  energy    :  -0.4272499804E+01 (   -0.10681E+01/electron)
- ion-ion   energy    :   0.2635828920E+01 (    0.87861E+00/ion)
+ total     energy    :  -0.1720427009E+02 (   -0.57348E+01/ion)
+ total orbital energy:  -0.4262574871E+01 (   -0.10656E+01/electron)
+ hartree   energy    :   0.1711446573E+02 (    0.42786E+01/electron)
+ exc-corr  energy    :  -0.4272243303E+01 (   -0.10681E+01/electron)
+ ion-ion   energy    :   0.2635530887E+01 (    0.87851E+00/ion)
 
- kinetic (planewave) :   0.1243371310E+02 (    0.31084E+01/electron)
- V_local (planewave) :  -0.4388772748E+02 (   -0.10972E+02/electron)
- V_nl    (planewave) :  -0.1228489344E+01 (   -0.30712E+00/electron)
- V_Coul  (planewave) :   0.3422940873E+02 (    0.85574E+01/electron)
- V_xc.   (planewave) :  -0.5809811206E+01 (   -0.14525E+01/electron)
- Virial Coefficient  :  -0.1342850617E+01
+ kinetic (planewave) :   0.1243272910E+02 (    0.31082E+01/electron)
+ V_local (planewave) :  -0.4388673659E+02 (   -0.10972E+02/electron)
+ V_nl    (planewave) :  -0.1228015928E+01 (   -0.30700E+00/electron)
+ V_Coul  (planewave) :   0.3422893147E+02 (    0.85572E+01/electron)
+ V_xc.   (planewave) :  -0.5809482928E+01 (   -0.14524E+01/electron)
+ Virial Coefficient  :  -0.1342851102E+01
 
  orbital energies:
-    -0.2768351E+00 (  -7.533eV)
-    -0.3543303E+00 (  -9.642eV)
-    -0.5130308E+00 ( -13.960eV)
-    -0.9872570E+00 ( -26.865eV)
+    -0.2767673E+00 (  -7.531eV)
+    -0.3542596E+00 (  -9.640eV)
+    -0.5130290E+00 ( -13.960eV)
+    -0.9872316E+00 ( -26.864eV)
 
- Total PSPW energy     :  -0.1720447025E+02
+ Total PSPW energy     :  -0.1720427009E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (   -0.0000,    0.0144,    0.0000 )
-spin down   (   -0.0000,    0.0144,    0.0000 )
-     total  (   -0.0000,    0.0144,    0.0000 )
-ionic       (   -0.0000,    0.1055,    0.0000 )
+spin up     (   -0.0000,    0.0145,    0.0000 )
+spin down   (   -0.0000,    0.0145,    0.0000 )
+     total  (   -0.0000,    0.0145,    0.0000 )
+ionic       (   -0.0000,    0.1056,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.7288,   -0.0000 ) au
-|mu| =     0.7288 au,       1.8524 Debye
+mu   =  (    0.0000,    0.7284,   -0.0001 ) au
+|mu| =     0.7284 au,       1.8512 Debye
 
 
-Translation force removed: (    0.00000    0.00259   -0.00001)
+Translation force removed: (    0.00001    0.00267   -0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 O    (    0.000001    0.000555   -0.000002 )
-        2 H    (   -0.001259   -0.002219    0.000008 )
-        3 H    (    0.001249   -0.002220    0.000008 )
-        C.O.M. (    0.000000    0.000000   -0.000000 )
+        1 O    (    0.000003    0.000569   -0.000001 )
+        2 H    (   -0.001235   -0.002273    0.000003 )
+        3 H    (    0.001213   -0.002279    0.000003 )
+        C.O.M. (    0.000000   -0.000000    0.000000 )
           ===============================================
-          |F|       =   0.364760E-02
-          |F|/nion  =   0.121587E-02
-          max|Fatom|=   0.255090E-02 (   0.131eV/Angstrom)
+          |F|       =   0.369894E-02
+          |F|/nion  =   0.123298E-02
+          max|Fatom|=   0.258722E-02 (   0.133eV/Angstrom)
 
 
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -1948,44 +1975,44 @@ Translation force removed: (    0.00000    0.00259   -0.00001)
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.472680E+01
-  main loop   :   0.140542E+02
-  epilogue    :   0.140507E+00
-  total       :   0.189215E+02
-  cputime/step:   0.175678E+01       (       8 evalulations,       2 linesearches)
+  prologue    :   0.661189E+00
+  main loop   :   0.445864E+01
+  epilogue    :   0.857397E-01
+  total       :   0.520557E+01
+  cputime/step:   0.743107E+00       (       6 evalulations,       1 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.189222E+02  0.236528E+01       100.0 %
-  i/o time                   :   0.366026E+00  0.457532E-01         1.9 %
-  FFTs                       :   0.808904E+01  0.101113E+01        42.7 %
-  dot products               :   0.405349E-01  0.506686E-02         0.2 %
-  geodesic                   :   0.421130E-01  0.526412E-02         0.2 %
-  ffm_dgemm                  :   0.583300E-02  0.729126E-03         0.0 %
-  fmf_dgemm                  :   0.336840E-01  0.421050E-02         0.2 %
-  mmm_dgemm                  :   0.124000E-03  0.155000E-04         0.0 %
-  m_diagonalize              :   0.128998E-03  0.161247E-04         0.0 %
-  exchange correlation       :   0.466141E+01  0.582677E+00        24.6 %
-  local pseudopotentials     :   0.152880E-01  0.191100E-02         0.1 %
-  non-local pseudopotentials :   0.726230E-01  0.907788E-02         0.4 %
-  hartree potentials         :   0.156160E-01  0.195200E-02         0.1 %
-  ion-ion interaction        :   0.147820E-01  0.184775E-02         0.1 %
-  structure factors          :   0.233470E-01  0.291837E-02         0.1 %
-  phase factors              :   0.180000E-04  0.225000E-05         0.0 %
-  masking and packing        :   0.870839E+00  0.108855E+00         4.6 %
-  queue fft                  :   0.118232E+01  0.147790E+00         6.2 %
-  queue fft (serial)         :   0.517490E+00  0.646862E-01         2.7 %
-  queue fft (message passing):   0.627644E+00  0.784555E-01         3.3 %
-  non-local psp FFM          :   0.282640E-01  0.353300E-02         0.1 %
-  non-local psp FMF          :   0.145220E-01  0.181525E-02         0.1 %
-  non-local psp FFM A        :   0.786799E-02  0.983498E-03         0.0 %
-  non-local psp FFM B        :   0.137180E-01  0.171475E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:33:32 2021  <<<
+  total time                 :   0.520625E+01  0.867708E+00       100.0 %
+  i/o time                   :   0.203566E+00  0.339277E-01         3.9 %
+  FFTs                       :   0.267550E+01  0.445916E+00        51.4 %
+  dot products               :   0.166675E-01  0.277791E-02         0.3 %
+  geodesic                   :   0.856902E-02  0.142817E-02         0.2 %
+  ffm_dgemm                  :   0.121066E-02  0.201776E-03         0.0 %
+  fmf_dgemm                  :   0.693330E-02  0.115555E-02         0.1 %
+  mmm_dgemm                  :   0.499560E-04  0.832600E-05         0.0 %
+  m_diagonalize              :   0.711410E-04  0.118568E-04         0.0 %
+  exchange correlation       :   0.153803E+01  0.256339E+00        29.5 %
+  local pseudopotentials     :   0.614265E-02  0.102377E-02         0.1 %
+  non-local pseudopotentials :   0.248427E-01  0.414044E-02         0.5 %
+  hartree potentials         :   0.497092E-02  0.828487E-03         0.1 %
+  ion-ion interaction        :   0.561756E-02  0.936259E-03         0.1 %
+  structure factors          :   0.775603E-02  0.129267E-02         0.1 %
+  phase factors              :   0.174780E-04  0.291300E-05         0.0 %
+  masking and packing        :   0.309677E+00  0.516128E-01         5.9 %
+  queue fft                  :   0.340868E+00  0.568114E-01         6.5 %
+  queue fft (serial)         :   0.150662E+00  0.251103E-01         2.9 %
+  queue fft (message passing):   0.177133E+00  0.295221E-01         3.4 %
+  non-local psp FFM          :   0.113760E-01  0.189599E-02         0.2 %
+  non-local psp FMF          :   0.348910E-02  0.581517E-03         0.1 %
+  non-local psp FFM A        :   0.259551E-02  0.432585E-03         0.0 %
+  non-local psp FFM B        :   0.496813E-02  0.828021E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:20:54 2022  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1     -17.20447025 -3.3D-03  0.00222  0.00122  0.06601  0.13283    842.9
+@    1     -17.20427009 -3.3D-03  0.00228  0.00123  0.06589  0.13260    398.1
                                                                     
 
           ****************************************************
@@ -2003,14 +2030,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:33:32 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:20:54 2022  <<<
           ================ input data ========================
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -2029,7 +2056,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -2037,7 +2064,7 @@ Time spent doing                        total          step       percent
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -2059,8 +2086,8 @@ Time spent doing                        total          step       percent
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -2077,64 +2104,64 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:33:35 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:20:55 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1720452075E+02   -0.15791E-04    0.13909E-02
-      20   -0.1720455013E+02   -0.47961E-06    0.16569E-05
-      30   -0.1720455148E+02   -0.80260E-07    0.78668E-08
+      10   -0.1720431844E+02   -0.16572E-04    0.14143E-02
+      20   -0.1720434992E+02   -0.55086E-06    0.16907E-05
+      30   -0.1720435145E+02   -0.99535E-07    0.88639E-08
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:35:21 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:21:40 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1720455148E+02 (   -0.57349E+01/ion)
- total orbital energy:  -0.4264723597E+01 (   -0.10662E+01/electron)
- hartree   energy    :   0.1713165335E+02 (    0.42829E+01/electron)
- exc-corr  energy    :  -0.4275675955E+01 (   -0.10689E+01/electron)
- ion-ion   energy    :   0.2653292942E+01 (    0.88443E+00/ion)
+ total     energy    :  -0.1720435145E+02 (   -0.57348E+01/ion)
+ total orbital energy:  -0.4264589746E+01 (   -0.10661E+01/electron)
+ hartree   energy    :   0.1713172788E+02 (    0.42829E+01/electron)
+ exc-corr  energy    :  -0.4275462270E+01 (   -0.10689E+01/electron)
+ ion-ion   energy    :   0.2653488487E+01 (    0.88450E+00/ion)
 
- kinetic (planewave) :   0.1245186389E+02 (    0.31130E+01/electron)
- V_local (planewave) :  -0.4392763836E+02 (   -0.10982E+02/electron)
- V_nl    (planewave) :  -0.1238047349E+01 (   -0.30951E+00/electron)
- V_Coul  (planewave) :   0.3426330670E+02 (    0.85658E+01/electron)
- V_xc.   (planewave) :  -0.5814208476E+01 (   -0.14536E+01/electron)
- Virial Coefficient  :  -0.1342496805E+01
+ kinetic (planewave) :   0.1245119017E+02 (    0.31128E+01/electron)
+ V_local (planewave) :  -0.4392749037E+02 (   -0.10982E+02/electron)
+ V_nl    (planewave) :  -0.1237805352E+01 (   -0.30945E+00/electron)
+ V_Coul  (planewave) :   0.3426345577E+02 (    0.85659E+01/electron)
+ V_xc.   (planewave) :  -0.5813939968E+01 (   -0.14535E+01/electron)
+ Virial Coefficient  :  -0.1342504587E+01
 
  orbital energies:
-    -0.2765081E+00 (  -7.524eV)
-    -0.3513220E+00 (  -9.560eV)
-    -0.5178880E+00 ( -14.093eV)
-    -0.9866436E+00 ( -26.848eV)
+    -0.2764486E+00 (  -7.523eV)
+    -0.3512489E+00 (  -9.558eV)
+    -0.5179452E+00 ( -14.094eV)
+    -0.9866521E+00 ( -26.848eV)
 
- Total PSPW energy     :  -0.1720455148E+02
+ Total PSPW energy     :  -0.1720435145E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0284,    0.0000 )
-spin down   (    0.0000,    0.0284,    0.0000 )
-     total  (    0.0000,    0.0284,    0.0000 )
-ionic       (    0.0000,    0.1182,    0.0000 )
+spin up     (    0.0000,    0.0285,    0.0000 )
+spin down   (    0.0000,    0.0285,    0.0000 )
+     total  (    0.0000,    0.0285,    0.0000 )
+ionic       (    0.0000,    0.1183,   -0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.7184,   -0.0000 ) au
-|mu| =     0.7184 au,       1.8258 Debye
+mu   =  (   -0.0000,    0.7187,   -0.0000 ) au
+|mu| =     0.7187 au,       1.8266 Debye
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -2142,75 +2169,75 @@ mu   =  (   -0.0000,    0.7184,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.279612E+01
-  main loop   :   0.106316E+03
-  epilogue    :   0.141382E+00
-  total       :   0.109254E+03
-  cputime/step:   0.174289E+01       (      61 evalulations,      27 linesearches)
+  prologue    :   0.654926E+00
+  main loop   :   0.453963E+02
+  epilogue    :   0.911818E-01
+  total       :   0.461424E+02
+  cputime/step:   0.744201E+00       (      61 evalulations,      27 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.109254E+03  0.179105E+01       100.0 %
-  i/o time                   :   0.299823E+00  0.491513E-02         0.3 %
-  FFTs                       :   0.614062E+02  0.100666E+01        56.2 %
-  dot products               :   0.277486E+00  0.454894E-02         0.3 %
-  geodesic                   :   0.518892E+00  0.850643E-02         0.5 %
-  ffm_dgemm                  :   0.724691E-01  0.118802E-02         0.1 %
-  fmf_dgemm                  :   0.390262E+00  0.639773E-02         0.4 %
-  mmm_dgemm                  :   0.153000E-02  0.250820E-04         0.0 %
-  m_diagonalize              :   0.130998E-02  0.214751E-04         0.0 %
-  exchange correlation       :   0.354641E+02  0.581378E+00        32.5 %
-  local pseudopotentials     :   0.646400E-02  0.105967E-03         0.0 %
-  non-local pseudopotentials :   0.452487E+00  0.741782E-02         0.4 %
-  hartree potentials         :   0.946540E-01  0.155170E-02         0.1 %
-  ion-ion interaction        :   0.143240E-01  0.234820E-03         0.0 %
-  structure factors          :   0.967299E-01  0.158574E-02         0.1 %
-  phase factors              :   0.130000E-04  0.213115E-06         0.0 %
-  masking and packing        :   0.619562E+01  0.101568E+00         5.7 %
-  queue fft                  :   0.881249E+01  0.144467E+00         8.1 %
-  queue fft (serial)         :   0.383124E+01  0.628072E-01         3.5 %
-  queue fft (message passing):   0.470471E+01  0.771264E-01         4.3 %
-  non-local psp FFM          :   0.223294E+00  0.366056E-02         0.2 %
-  non-local psp FMF          :   0.112476E+00  0.184387E-02         0.1 %
-  non-local psp FFM A        :   0.612819E-01  0.100462E-02         0.1 %
-  non-local psp FFM B        :   0.109425E+00  0.179385E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:35:21 2021  <<<
+  total time                 :   0.461431E+02  0.756444E+00       100.0 %
+  i/o time                   :   0.208544E+00  0.341876E-02         0.5 %
+  FFTs                       :   0.271535E+02  0.445139E+00        58.8 %
+  dot products               :   0.143157E+00  0.234684E-02         0.3 %
+  geodesic                   :   0.203044E+00  0.332859E-02         0.4 %
+  ffm_dgemm                  :   0.315604E-01  0.517383E-03         0.1 %
+  fmf_dgemm                  :   0.146160E+00  0.239607E-02         0.3 %
+  mmm_dgemm                  :   0.822612E-03  0.134854E-04         0.0 %
+  m_diagonalize              :   0.983342E-03  0.161204E-04         0.0 %
+  exchange correlation       :   0.146850E+02  0.240738E+00        31.8 %
+  local pseudopotentials     :   0.215399E-02  0.353113E-04         0.0 %
+  non-local pseudopotentials :   0.202152E+00  0.331396E-02         0.4 %
+  hartree potentials         :   0.492631E-01  0.807591E-03         0.1 %
+  ion-ion interaction        :   0.580806E-02  0.952140E-04         0.0 %
+  structure factors          :   0.379050E-01  0.621394E-03         0.1 %
+  phase factors              :   0.164320E-04  0.269377E-06         0.0 %
+  masking and packing        :   0.330804E+01  0.542302E-01         7.2 %
+  queue fft                  :   0.369025E+01  0.604959E-01         8.0 %
+  queue fft (serial)         :   0.154226E+01  0.252830E-01         3.3 %
+  queue fft (message passing):   0.201660E+01  0.330590E-01         4.4 %
+  non-local psp FFM          :   0.126130E+00  0.206770E-02         0.3 %
+  non-local psp FMF          :   0.353177E-01  0.578979E-03         0.1 %
+  non-local psp FFM A        :   0.258011E-01  0.422969E-03         0.1 %
+  non-local psp FFM B        :   0.500634E-01  0.820711E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:21:40 2022  <<<
  Line search: 
-     step= 1.00 grad=-9.6D-05 hess= 1.5D-05 energy=    -17.204551 mode=downhill
- new step= 3.19                   predicted energy=    -17.204624
+     step= 1.00 grad=-9.7D-05 hess= 1.6D-05 energy=    -17.204351 mode=downhill
+ new step= 3.06                   predicted energy=    -17.204419
 
           --------
           Step   2
           --------
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000623    -0.05166857    -0.00000000
-    2 H                    1.0000    -0.76763597     0.46408668     0.00000000
-    3 H                    1.0000     0.76762974     0.46408188     0.00000000
-
+    1 O                    8.0000     0.00001275    -0.05276748    -0.00000000
+    2 H                    1.0000    -0.76665312     0.46463866     0.00000000
+    3 H                    1.0000     0.76664038     0.46462882     0.00000000
+ 
       Atomic Mass 
       ----------- 
-
+ 
       O                 15.994910
       H                  1.007825
+ 
 
-
- Effective nuclear repulsion energy (a.u.)       9.4999639349
+ Effective nuclear repulsion energy (a.u.)       9.4993901968
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000824594     0.9728687909    -0.0000000000
-
+     0.0001685922     0.9583322766    -0.0000000000
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -2226,14 +2253,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:35:21 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:21:40 2022  <<<
           ================ input data ========================
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -2252,7 +2279,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -2260,7 +2287,7 @@ Time spent doing                        total          step       percent
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -2282,8 +2309,8 @@ Time spent doing                        total          step       percent
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -2300,82 +2327,82 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:35:24 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:21:41 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1720420827E+02   -0.68246E-04    0.66687E-02
-      20   -0.1720434444E+02   -0.20512E-05    0.71259E-05
-      30   -0.1720435110E+02   -0.21895E-06    0.49841E-07
-      40   -0.1720435190E+02   -0.76634E-07    0.24906E-08
+      10   -0.1720404729E+02   -0.65451E-04    0.59886E-02
+      20   -0.1720417625E+02   -0.19051E-05    0.67107E-05
+      30   -0.1720418334E+02   -0.28620E-06    0.43838E-07
+      40   -0.1720418431E+02   -0.98701E-07    0.30003E-08
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:37:42 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:22:41 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1720435190E+02 (   -0.57348E+01/ion)
- total orbital energy:  -0.4265807842E+01 (   -0.10665E+01/electron)
- hartree   energy    :   0.1716183291E+02 (    0.42905E+01/electron)
- exc-corr  energy    :  -0.4281525737E+01 (   -0.10704E+01/electron)
- ion-ion   energy    :   0.2683327079E+01 (    0.89444E+00/ion)
+ total     energy    :  -0.1720418431E+02 (   -0.57347E+01/ion)
+ total orbital energy:  -0.4265749704E+01 (   -0.10664E+01/electron)
+ hartree   energy    :   0.1716137573E+02 (    0.42903E+01/electron)
+ exc-corr  energy    :  -0.4281216124E+01 (   -0.10703E+01/electron)
+ ion-ion   energy    :   0.2683003334E+01 (    0.89433E+00/ion)
 
- kinetic (planewave) :   0.1248657389E+02 (    0.31216E+01/electron)
- V_local (planewave) :  -0.4399752015E+02 (   -0.10999E+02/electron)
- V_nl    (planewave) :  -0.1257039893E+01 (   -0.31426E+00/electron)
- V_Coul  (planewave) :   0.3432366582E+02 (    0.85809E+01/electron)
- V_xc.   (planewave) :  -0.5821487511E+01 (   -0.14554E+01/electron)
- Virial Coefficient  :  -0.1341631570E+01
+ kinetic (planewave) :   0.1248491033E+02 (    0.31212E+01/electron)
+ V_local (planewave) :  -0.4399617944E+02 (   -0.10999E+02/electron)
+ V_nl    (planewave) :  -0.1256078150E+01 (   -0.31402E+00/electron)
+ V_Coul  (planewave) :   0.3432275146E+02 (    0.85807E+01/electron)
+ V_xc.   (planewave) :  -0.5821153909E+01 (   -0.14553E+01/electron)
+ Virial Coefficient  :  -0.1341672434E+01
 
  orbital energies:
-    -0.2752238E+00 (  -7.489eV)
-    -0.3435861E+00 (  -9.350eV)
-    -0.5287973E+00 ( -14.389eV)
-    -0.9852967E+00 ( -26.811eV)
+    -0.2752272E+00 (  -7.489eV)
+    -0.3439725E+00 (  -9.360eV)
+    -0.5282723E+00 ( -14.375eV)
+    -0.9854029E+00 ( -26.814eV)
 
- Total PSPW energy     :  -0.1720435190E+02
+ Total PSPW energy     :  -0.1720418431E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0599,    0.0000 )
-spin down   (    0.0000,    0.0599,    0.0000 )
-     total  (    0.0000,    0.0599,    0.0000 )
-ionic       (    0.0000,    0.1460,    0.0000 )
+spin up     (    0.0000,    0.0584,    0.0000 )
+spin down   (    0.0000,    0.0584,    0.0000 )
+     total  (    0.0000,    0.0584,    0.0000 )
+ionic       (    0.0000,    0.1447,   -0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.6887,   -0.0000 ) au
-|mu| =     0.6887 au,       1.7503 Debye
+mu   =  (   -0.0000,    0.6906,   -0.0000 ) au
+|mu| =     0.6906 au,       1.7552 Debye
 
 
-Translation force removed: (    0.00001   -0.00163   -0.00001)
+Translation force removed: (   -0.00001   -0.00080    0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 O    (    0.000000   -0.002993   -0.000002 )
-        2 H    (    0.001498    0.011963    0.000007 )
-        3 H    (   -0.001498    0.011973    0.000007 )
-        C.O.M. (   -0.000000    0.000000    0.000000 )
+        1 O    (   -0.000006   -0.002722   -0.000000 )
+        2 H    (    0.001342    0.010873    0.000000 )
+        3 H    (   -0.001292    0.010894    0.000000 )
+        C.O.M. (    0.000000    0.000000   -0.000000 )
           ===============================================
-          |F|       =   0.173185E-01
-          |F|/nion  =   0.577282E-02
-          max|Fatom|=   0.120668E-01 (   0.621eV/Angstrom)
+          |F|       =   0.157406E-01
+          |F|/nion  =   0.524687E-02
+          max|Fatom|=   0.109702E-01 (   0.564eV/Angstrom)
 
 
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -2383,44 +2410,44 @@ Translation force removed: (    0.00001   -0.00163   -0.00001)
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.278986E+01
-  main loop   :   0.137717E+03
-  epilogue    :   0.139603E+00
-  total       :   0.140647E+03
-  cputime/step:   0.170021E+01       (      81 evalulations,      36 linesearches)
+  prologue    :   0.899033E+00
+  main loop   :   0.600589E+02
+  epilogue    :   0.178629E+00
+  total       :   0.611366E+02
+  cputime/step:   0.741468E+00       (      81 evalulations,      36 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.140647E+03  0.173638E+01       100.0 %
-  i/o time                   :   0.297026E+00  0.366699E-02         0.2 %
-  FFTs                       :   0.800953E+02  0.988831E+00        56.9 %
-  dot products               :   0.367941E+00  0.454249E-02         0.3 %
-  geodesic                   :   0.695718E+00  0.858911E-02         0.5 %
-  ffm_dgemm                  :   0.975391E-01  0.120419E-02         0.1 %
-  fmf_dgemm                  :   0.520170E+00  0.642185E-02         0.4 %
-  mmm_dgemm                  :   0.206600E-02  0.255062E-04         0.0 %
-  m_diagonalize              :   0.168198E-02  0.207651E-04         0.0 %
-  exchange correlation       :   0.451087E+02  0.556898E+00        32.1 %
-  local pseudopotentials     :   0.143710E-01  0.177420E-03         0.0 %
-  non-local pseudopotentials :   0.600281E+00  0.741088E-02         0.4 %
-  hartree potentials         :   0.123273E+00  0.152189E-02         0.1 %
-  ion-ion interaction        :   0.275010E-01  0.339519E-03         0.0 %
-  structure factors          :   0.132633E+00  0.163744E-02         0.1 %
-  phase factors              :   0.380000E-04  0.469136E-06         0.0 %
-  masking and packing        :   0.811724E+01  0.100213E+00         5.8 %
-  queue fft                  :   0.115233E+02  0.142263E+00         8.2 %
-  queue fft (serial)         :   0.497178E+01  0.613799E-01         3.5 %
-  queue fft (message passing):   0.618553E+01  0.763646E-01         4.4 %
-  non-local psp FFM          :   0.285426E+00  0.352378E-02         0.2 %
-  non-local psp FMF          :   0.149153E+00  0.184140E-02         0.1 %
-  non-local psp FFM A        :   0.804058E-01  0.992665E-03         0.1 %
-  non-local psp FFM B        :   0.139735E+00  0.172512E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:37:42 2021  <<<
+  total time                 :   0.611371E+02  0.754779E+00       100.0 %
+  i/o time                   :   0.442390E+00  0.546160E-02         0.7 %
+  FFTs                       :   0.358435E+02  0.442512E+00        58.6 %
+  dot products               :   0.219574E+00  0.271079E-02         0.4 %
+  geodesic                   :   0.278339E+00  0.343629E-02         0.5 %
+  ffm_dgemm                  :   0.424189E-01  0.523690E-03         0.1 %
+  fmf_dgemm                  :   0.195298E+00  0.241108E-02         0.3 %
+  mmm_dgemm                  :   0.111414E-02  0.137548E-04         0.0 %
+  m_diagonalize              :   0.131200E-02  0.161976E-04         0.0 %
+  exchange correlation       :   0.193290E+02  0.238629E+00        31.6 %
+  local pseudopotentials     :   0.193156E-01  0.238464E-03         0.0 %
+  non-local pseudopotentials :   0.295884E+00  0.365289E-02         0.5 %
+  hartree potentials         :   0.619192E-01  0.764434E-03         0.1 %
+  ion-ion interaction        :   0.119601E-01  0.147656E-03         0.0 %
+  structure factors          :   0.526205E-01  0.649636E-03         0.1 %
+  phase factors              :   0.177670E-04  0.219346E-06         0.0 %
+  masking and packing        :   0.431185E+01  0.532327E-01         7.1 %
+  queue fft                  :   0.491281E+01  0.606519E-01         8.0 %
+  queue fft (serial)         :   0.208896E+01  0.257897E-01         3.4 %
+  queue fft (message passing):   0.264842E+01  0.326965E-01         4.3 %
+  non-local psp FFM          :   0.187693E+00  0.231719E-02         0.3 %
+  non-local psp FMF          :   0.471787E-01  0.582453E-03         0.1 %
+  non-local psp FFM A        :   0.333103E-01  0.411238E-03         0.1 %
+  non-local psp FFM B        :   0.661110E-01  0.816185E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:22:41 2022  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2     -17.20435190  1.2D-04  0.01197  0.00577  0.03573  0.06487   1092.8
+@    2     -17.20418431  8.6D-05  0.01089  0.00525  0.03440  0.06266    505.4
                                                                     
 
  Restricting overall step due to uphill motion.   alpha=  0.50
@@ -2439,14 +2466,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:37:42 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:22:41 2022  <<<
           ================ input data ========================
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -2465,7 +2492,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -2473,7 +2500,7 @@ Time spent doing                        total          step       percent
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -2495,8 +2522,8 @@ Time spent doing                        total          step       percent
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -2513,64 +2540,64 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:37:45 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:22:42 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1720452646E+02   -0.22549E-04    0.22545E-02
-      20   -0.1720456815E+02   -0.58769E-06    0.18781E-05
-      30   -0.1720456986E+02   -0.76794E-07    0.81444E-08
+      10   -0.1720433035E+02   -0.20909E-04    0.20120E-02
+      20   -0.1720436860E+02   -0.59133E-06    0.15778E-05
+      30   -0.1720437060E+02   -0.63065E-07    0.13658E-07
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:39:34 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:23:31 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1720456986E+02 (   -0.57349E+01/ion)
- total orbital energy:  -0.4264841125E+01 (   -0.10662E+01/electron)
- hartree   energy    :   0.1714278695E+02 (    0.42857E+01/electron)
- exc-corr  energy    :  -0.4277981554E+01 (   -0.10695E+01/electron)
- ion-ion   energy    :   0.2663793070E+01 (    0.88793E+00/ion)
+ total     energy    :  -0.1720437060E+02 (   -0.57348E+01/ion)
+ total orbital energy:  -0.4264628611E+01 (   -0.10662E+01/electron)
+ hartree   energy    :   0.1714281398E+02 (    0.42857E+01/electron)
+ exc-corr  energy    :  -0.4277763172E+01 (   -0.10694E+01/electron)
+ ion-ion   energy    :   0.2663850047E+01 (    0.88795E+00/ion)
 
- kinetic (planewave) :   0.1246466083E+02 (    0.31162E+01/electron)
- V_local (planewave) :  -0.4395336558E+02 (   -0.10988E+02/electron)
- V_nl    (planewave) :  -0.1244463575E+01 (   -0.31112E+00/electron)
- V_Coul  (planewave) :   0.3428557391E+02 (    0.85714E+01/electron)
- V_xc.   (planewave) :  -0.5817246698E+01 (   -0.14543E+01/electron)
- Virial Coefficient  :  -0.1342154607E+01
+ kinetic (planewave) :   0.1246370622E+02 (    0.31159E+01/electron)
+ V_local (planewave) :  -0.4395305261E+02 (   -0.10988E+02/electron)
+ V_nl    (planewave) :  -0.1243925063E+01 (   -0.31098E+00/electron)
+ V_Coul  (planewave) :   0.3428562796E+02 (    0.85714E+01/electron)
+ V_xc.   (planewave) :  -0.5816985111E+01 (   -0.14542E+01/electron)
+ Virial Coefficient  :  -0.1342163762E+01
 
  orbital energies:
-    -0.2759908E+00 (  -7.510eV)
-    -0.3483122E+00 (  -9.478eV)
-    -0.5222452E+00 ( -14.211eV)
-    -0.9858724E+00 ( -26.827eV)
+    -0.2759413E+00 (  -7.509eV)
+    -0.3483885E+00 (  -9.480eV)
+    -0.5220694E+00 ( -14.206eV)
+    -0.9859151E+00 ( -26.828eV)
 
- Total PSPW energy     :  -0.1720456986E+02
+ Total PSPW energy     :  -0.1720437060E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0426,    0.0000 )
-spin down   (    0.0000,    0.0426,    0.0000 )
-     total  (    0.0000,    0.0426,    0.0000 )
-ionic       (    0.0000,    0.1299,    0.0000 )
+spin up     (    0.0000,    0.0421,    0.0000 )
+spin down   (    0.0000,    0.0421,    0.0000 )
+     total  (    0.0000,    0.0421,    0.0000 )
+ionic       (    0.0000,    0.1295,   -0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.6991,   -0.0000 ) au
-|mu| =     0.6991 au,       1.7769 Debye
+mu   =  (   -0.0000,    0.6992,   -0.0000 ) au
+|mu| =     0.6992 au,       1.7771 Debye
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -2578,75 +2605,75 @@ mu   =  (   -0.0000,    0.6991,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.279272E+01
-  main loop   :   0.109829E+03
-  epilogue    :   0.143217E+00
-  total       :   0.112765E+03
-  cputime/step:   0.174331E+01       (      63 evalulations,      28 linesearches)
+  prologue    :   0.683138E+00
+  main loop   :   0.487551E+02
+  epilogue    :   0.919872E-01
+  total       :   0.495303E+02
+  cputime/step:   0.738714E+00       (      66 evalulations,      29 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.112765E+03  0.178992E+01       100.0 %
-  i/o time                   :   0.309930E+00  0.491952E-02         0.3 %
-  FFTs                       :   0.634773E+02  0.100758E+01        56.3 %
-  dot products               :   0.281739E+00  0.447204E-02         0.2 %
-  geodesic                   :   0.541286E+00  0.859184E-02         0.5 %
-  ffm_dgemm                  :   0.754951E-01  0.119833E-02         0.1 %
-  fmf_dgemm                  :   0.408218E+00  0.647965E-02         0.4 %
-  mmm_dgemm                  :   0.157900E-02  0.250635E-04         0.0 %
-  m_diagonalize              :   0.128598E-02  0.204124E-04         0.0 %
-  exchange correlation       :   0.365570E+02  0.580269E+00        32.4 %
-  local pseudopotentials     :   0.646500E-02  0.102619E-03         0.0 %
-  non-local pseudopotentials :   0.461558E+00  0.732632E-02         0.4 %
-  hartree potentials         :   0.976950E-01  0.155071E-02         0.1 %
-  ion-ion interaction        :   0.144580E-01  0.229492E-03         0.0 %
-  structure factors          :   0.992329E-01  0.157513E-02         0.1 %
-  phase factors              :   0.140000E-04  0.222222E-06         0.0 %
-  masking and packing        :   0.640714E+01  0.101701E+00         5.7 %
-  queue fft                  :   0.914994E+01  0.145237E+00         8.1 %
-  queue fft (serial)         :   0.397408E+01  0.630807E-01         3.5 %
-  queue fft (message passing):   0.488727E+01  0.775758E-01         4.3 %
-  non-local psp FFM          :   0.225283E+00  0.357592E-02         0.2 %
-  non-local psp FMF          :   0.116472E+00  0.184876E-02         0.1 %
-  non-local psp FFM A        :   0.630139E-01  0.100022E-02         0.1 %
-  non-local psp FFM B        :   0.111836E+00  0.177517E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:39:35 2021  <<<
+  total time                 :   0.495309E+02  0.750469E+00       100.0 %
+  i/o time                   :   0.209400E+00  0.317273E-02         0.4 %
+  FFTs                       :   0.290295E+02  0.439840E+00        58.6 %
+  dot products               :   0.208595E+00  0.316053E-02         0.4 %
+  geodesic                   :   0.263285E+00  0.398917E-02         0.5 %
+  ffm_dgemm                  :   0.377233E-01  0.571565E-03         0.1 %
+  fmf_dgemm                  :   0.157969E+00  0.239347E-02         0.3 %
+  mmm_dgemm                  :   0.901917E-03  0.136654E-04         0.0 %
+  m_diagonalize              :   0.104953E-02  0.159019E-04         0.0 %
+  exchange correlation       :   0.157543E+02  0.238701E+00        31.8 %
+  local pseudopotentials     :   0.224162E-02  0.339640E-04         0.0 %
+  non-local pseudopotentials :   0.227876E+00  0.345267E-02         0.5 %
+  hartree potentials         :   0.501940E-01  0.760515E-03         0.1 %
+  ion-ion interaction        :   0.577440E-02  0.874910E-04         0.0 %
+  structure factors          :   0.405961E-01  0.615093E-03         0.1 %
+  phase factors              :   0.161970E-04  0.245409E-06         0.0 %
+  masking and packing        :   0.352707E+01  0.534405E-01         7.1 %
+  queue fft                  :   0.402414E+01  0.609719E-01         8.1 %
+  queue fft (serial)         :   0.169852E+01  0.257352E-01         3.4 %
+  queue fft (message passing):   0.218168E+01  0.330557E-01         4.4 %
+  non-local psp FFM          :   0.144774E+00  0.219354E-02         0.3 %
+  non-local psp FMF          :   0.386439E-01  0.585513E-03         0.1 %
+  non-local psp FFM A        :   0.276209E-01  0.418498E-03         0.1 %
+  non-local psp FFM B        :   0.541521E-01  0.820487E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:23:31 2022  <<<
  Line search: 
-     step= 0.50 grad=-8.8D-04 hess= 9.0D-04 energy=    -17.204570 mode=accept  
- new step= 0.50                   predicted energy=    -17.204570
+     step= 0.50 grad=-7.6D-04 hess= 7.7D-04 energy=    -17.204371 mode=accept  
+ new step= 0.50                   predicted energy=    -17.204371
 
           --------
           Step   3
           --------
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000423    -0.06528049    -0.00000000
-    2 H                    1.0000    -0.75751622     0.47089186     0.00000000
-    3 H                    1.0000     0.75751200     0.47088863     0.00000000
-
+    1 O                    8.0000     0.00000717    -0.06561790    -0.00000000
+    2 H                    1.0000    -0.75717566     0.47106177     0.00000000
+    3 H                    1.0000     0.75716848     0.47105613     0.00000000
+ 
       Atomic Mass 
       ----------- 
-
+ 
       O                 15.994910
       H                  1.007825
+ 
 
-
- Effective nuclear repulsion energy (a.u.)       9.4723812623
+ Effective nuclear repulsion energy (a.u.)       9.4724071585
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000559116     0.7928091651     0.0000000000
-
+     0.0000948746     0.7883458505    -0.0000000000
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -2662,14 +2689,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:39:35 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:23:31 2022  <<<
           ================ input data ========================
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -2688,7 +2715,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -2696,7 +2723,7 @@ Time spent doing                        total          step       percent
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -2718,8 +2745,8 @@ Time spent doing                        total          step       percent
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -2736,79 +2763,79 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:39:38 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:23:31 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1720456994E+02   -0.73491E-07    0.13741E-10
+      10   -0.1720437069E+02   -0.83837E-07    0.49363E-10
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:39:47 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:23:36 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1720456994E+02 (   -0.57349E+01/ion)
- total orbital energy:  -0.4264841166E+01 (   -0.10662E+01/electron)
- hartree   energy    :   0.1714278706E+02 (    0.42857E+01/electron)
- exc-corr  energy    :  -0.4277981504E+01 (   -0.10695E+01/electron)
- ion-ion   energy    :   0.2663793070E+01 (    0.88793E+00/ion)
+ total     energy    :  -0.1720437069E+02 (   -0.57348E+01/ion)
+ total orbital energy:  -0.4264629740E+01 (   -0.10662E+01/electron)
+ hartree   energy    :   0.1714281290E+02 (    0.42857E+01/electron)
+ exc-corr  energy    :  -0.4277762600E+01 (   -0.10694E+01/electron)
+ ion-ion   energy    :   0.2663850047E+01 (    0.88795E+00/ion)
 
- kinetic (planewave) :   0.1246466358E+02 (    0.31162E+01/electron)
- V_local (planewave) :  -0.4395336505E+02 (   -0.10988E+02/electron)
- V_nl    (planewave) :  -0.1244467106E+01 (   -0.31112E+00/electron)
- V_Coul  (planewave) :   0.3428557413E+02 (    0.85714E+01/electron)
- V_xc.   (planewave) :  -0.5817246724E+01 (   -0.14543E+01/electron)
- Virial Coefficient  :  -0.1342154534E+01
+ kinetic (planewave) :   0.1246370506E+02 (    0.31159E+01/electron)
+ V_local (planewave) :  -0.4395304892E+02 (   -0.10988E+02/electron)
+ V_nl    (planewave) :  -0.1243927177E+01 (   -0.31098E+00/electron)
+ V_Coul  (planewave) :   0.3428562580E+02 (    0.85714E+01/electron)
+ V_xc.   (planewave) :  -0.5816984507E+01 (   -0.14542E+01/electron)
+ Virial Coefficient  :  -0.1342163885E+01
 
  orbital energies:
-    -0.2759907E+00 (  -7.510eV)
-    -0.3483123E+00 (  -9.478eV)
-    -0.5222452E+00 ( -14.211eV)
-    -0.9858724E+00 ( -26.827eV)
+    -0.2759413E+00 (  -7.509eV)
+    -0.3483884E+00 (  -9.480eV)
+    -0.5220697E+00 ( -14.206eV)
+    -0.9859155E+00 ( -26.828eV)
 
- Total PSPW energy     :  -0.1720456994E+02
+ Total PSPW energy     :  -0.1720437069E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0425,    0.0000 )
-spin down   (    0.0000,    0.0425,    0.0000 )
-     total  (    0.0000,    0.0425,    0.0000 )
-ionic       (    0.0000,    0.1299,    0.0000 )
+spin up     (    0.0000,    0.0421,    0.0000 )
+spin down   (    0.0000,    0.0421,    0.0000 )
+     total  (    0.0000,    0.0421,    0.0000 )
+ionic       (    0.0000,    0.1295,   -0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
 mu   =  (   -0.0000,    0.6992,   -0.0000 ) au
-|mu| =     0.6992 au,       1.7770 Debye
+|mu| =     0.6992 au,       1.7771 Debye
 
 
-Translation force removed: (   -0.00000    0.00616    0.00003)
+Translation force removed: (    0.00000    0.00646    0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 O    (   -0.000002   -0.000133    0.000009 )
-        2 H    (    0.000492    0.000528   -0.000035 )
-        3 H    (   -0.000477    0.000536   -0.000035 )
-        C.O.M. (    0.000000   -0.000000   -0.000000 )
+        1 O    (   -0.000001   -0.000046    0.000001 )
+        2 H    (    0.000393    0.000176   -0.000004 )
+        3 H    (   -0.000387    0.000188   -0.000004 )
+        C.O.M. (   -0.000000   -0.000000   -0.000000 )
           ===============================================
-          |F|       =   0.102743E-02
-          |F|/nion  =   0.342476E-03
-          max|Fatom|=   0.722850E-03 (   0.037eV/Angstrom)
+          |F|       =   0.610212E-03
+          |F|/nion  =   0.203404E-03
+          max|Fatom|=   0.430657E-03 (   0.022eV/Angstrom)
 
 
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -2816,45 +2843,45 @@ Translation force removed: (   -0.00000    0.00616    0.00003)
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.307173E+01
-  main loop   :   0.949791E+01
-  epilogue    :   0.148358E+00
-  total       :   0.127180E+02
-  cputime/step:   0.158298E+01       (       6 evalulations,       1 linesearches)
+  prologue    :   0.656821E+00
+  main loop   :   0.454624E+01
+  epilogue    :   0.917096E-01
+  total       :   0.529477E+01
+  cputime/step:   0.757706E+00       (       6 evalulations,       1 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.127185E+02  0.211974E+01       100.0 %
-  i/o time                   :   0.307189E+00  0.511982E-01         2.4 %
-  FFTs                       :   0.558161E+01  0.930268E+00        43.9 %
-  dot products               :   0.278299E-01  0.463832E-02         0.2 %
-  geodesic                   :   0.219590E-01  0.365983E-02         0.2 %
-  ffm_dgemm                  :   0.210000E-02  0.350000E-03         0.0 %
-  fmf_dgemm                  :   0.184320E-01  0.307200E-02         0.1 %
-  mmm_dgemm                  :   0.940000E-04  0.156667E-04         0.0 %
-  m_diagonalize              :   0.749990E-04  0.124998E-04         0.0 %
-  exchange correlation       :   0.301689E+01  0.502814E+00        23.7 %
-  local pseudopotentials     :   0.142650E-01  0.237750E-02         0.1 %
-  non-local pseudopotentials :   0.532340E-01  0.887233E-02         0.4 %
-  hartree potentials         :   0.107420E-01  0.179033E-02         0.1 %
-  ion-ion interaction        :   0.136300E-01  0.227167E-02         0.1 %
-  structure factors          :   0.189890E-01  0.316483E-02         0.1 %
-  phase factors              :   0.140000E-04  0.233333E-05         0.0 %
-  masking and packing        :   0.625431E+00  0.104238E+00         4.9 %
-  queue fft                  :   0.798266E+00  0.133044E+00         6.3 %
-  queue fft (serial)         :   0.331352E+00  0.552253E-01         2.6 %
-  queue fft (message passing):   0.440592E+00  0.734320E-01         3.5 %
-  non-local psp FFM          :   0.194470E-01  0.324117E-02         0.2 %
-  non-local psp FMF          :   0.107640E-01  0.179400E-02         0.1 %
-  non-local psp FFM A        :   0.543899E-02  0.906498E-03         0.0 %
-  non-local psp FFM B        :   0.964500E-02  0.160750E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:39:47 2021  <<<
+  total time                 :   0.529544E+01  0.882574E+00       100.0 %
+  i/o time                   :   0.210034E+00  0.350056E-01         4.0 %
+  FFTs                       :   0.270119E+01  0.450198E+00        51.0 %
+  dot products               :   0.160896E-01  0.268159E-02         0.3 %
+  geodesic                   :   0.859403E-02  0.143234E-02         0.2 %
+  ffm_dgemm                  :   0.124759E-02  0.207931E-03         0.0 %
+  fmf_dgemm                  :   0.686704E-02  0.114451E-02         0.1 %
+  mmm_dgemm                  :   0.431110E-04  0.718517E-05         0.0 %
+  m_diagonalize              :   0.727730E-04  0.121288E-04         0.0 %
+  exchange correlation       :   0.148298E+01  0.247163E+00        28.0 %
+  local pseudopotentials     :   0.545938E-02  0.909896E-03         0.1 %
+  non-local pseudopotentials :   0.245844E-01  0.409740E-02         0.5 %
+  hartree potentials         :   0.500013E-02  0.833355E-03         0.1 %
+  ion-ion interaction        :   0.568796E-02  0.947993E-03         0.1 %
+  structure factors          :   0.776556E-02  0.129426E-02         0.1 %
+  phase factors              :   0.184010E-04  0.306683E-05         0.0 %
+  masking and packing        :   0.357869E+00  0.596449E-01         6.8 %
+  queue fft                  :   0.399611E+00  0.666018E-01         7.5 %
+  queue fft (serial)         :   0.179814E+00  0.299690E-01         3.4 %
+  queue fft (message passing):   0.206938E+00  0.344897E-01         3.9 %
+  non-local psp FFM          :   0.112608E-01  0.187681E-02         0.2 %
+  non-local psp FMF          :   0.341175E-02  0.568626E-03         0.1 %
+  non-local psp FFM A        :   0.248238E-02  0.413730E-03         0.0 %
+  non-local psp FFM B        :   0.491584E-02  0.819307E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:23:36 2022  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3     -17.20456994 -2.2D-04  0.00054  0.00034  0.01384  0.02572   1218.3
-                                                                    
+@    3     -17.20437069 -1.9D-04  0.00039  0.00020  0.01302  0.02428    560.2
+                                     ok       ok                    
 
  Restricting overall step due to uphill motion.   alpha=  0.90
           ****************************************************
@@ -2872,14 +2899,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:39:47 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:23:36 2022  <<<
           ================ input data ========================
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -2898,7 +2925,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -2906,7 +2933,7 @@ Time spent doing                        total          step       percent
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -2928,8 +2955,8 @@ Time spent doing                        total          step       percent
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -2946,63 +2973,63 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:39:50 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:23:37 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1720457250E+02   -0.30432E-06    0.11106E-04
-      20   -0.1720457336E+02   -0.72455E-07    0.23091E-07
+      10   -0.1720437215E+02   -0.16609E-06    0.33889E-05
+      20   -0.1720437262E+02   -0.81539E-07    0.99070E-08
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:40:56 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:24:01 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1720457336E+02 (   -0.57349E+01/ion)
- total orbital energy:  -0.4265949664E+01 (   -0.10665E+01/electron)
- hartree   energy    :   0.1714400162E+02 (    0.42860E+01/electron)
- exc-corr  energy    :  -0.4278196990E+01 (   -0.10695E+01/electron)
- ion-ion   energy    :   0.2666015679E+01 (    0.88867E+00/ion)
+ total     energy    :  -0.1720437262E+02 (   -0.57348E+01/ion)
+ total orbital energy:  -0.4265885845E+01 (   -0.10665E+01/electron)
+ hartree   energy    :   0.1714397205E+02 (    0.42860E+01/electron)
+ exc-corr  energy    :  -0.4277976644E+01 (   -0.10695E+01/electron)
+ ion-ion   energy    :   0.2666177872E+01 (    0.88873E+00/ion)
 
- kinetic (planewave) :   0.1246517694E+02 (    0.31163E+01/electron)
- V_local (planewave) :  -0.4395720406E+02 (   -0.10989E+02/electron)
- V_nl    (planewave) :  -0.1244366540E+01 (   -0.31109E+00/electron)
- V_Coul  (planewave) :   0.3428800323E+02 (    0.85720E+01/electron)
- V_xc.   (planewave) :  -0.5817559236E+01 (   -0.14544E+01/electron)
- Virial Coefficient  :  -0.1342229371E+01
+ kinetic (planewave) :   0.1246439841E+02 (    0.31161E+01/electron)
+ V_local (planewave) :  -0.4395690163E+02 (   -0.10989E+02/electron)
+ V_nl    (planewave) :  -0.1244042673E+01 (   -0.31101E+00/electron)
+ V_Coul  (planewave) :   0.3428794411E+02 (    0.85720E+01/electron)
+ V_xc.   (planewave) :  -0.5817284056E+01 (   -0.14543E+01/electron)
+ Virial Coefficient  :  -0.1342245627E+01
 
  orbital energies:
-    -0.2761127E+00 (  -7.513eV)
-    -0.3487629E+00 (  -9.490eV)
-    -0.5219197E+00 ( -14.202eV)
-    -0.9861795E+00 ( -26.836eV)
+    -0.2760668E+00 (  -7.512eV)
+    -0.3487227E+00 (  -9.489eV)
+    -0.5219534E+00 ( -14.203eV)
+    -0.9862001E+00 ( -26.836eV)
 
- Total PSPW energy     :  -0.1720457336E+02
+ Total PSPW energy     :  -0.1720437262E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0412,    0.0000 )
-spin down   (    0.0000,    0.0412,    0.0000 )
-     total  (    0.0000,    0.0412,    0.0000 )
-ionic       (   -0.0000,    0.1288,    0.0000 )
+spin up     (    0.0000,    0.0414,    0.0000 )
+spin down   (    0.0000,    0.0414,    0.0000 )
+     total  (    0.0000,    0.0414,    0.0000 )
+ionic       (    0.0000,    0.1289,   -0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.7003,   -0.0000 ) au
-|mu| =     0.7003 au,       1.7798 Debye
+mu   =  (   -0.0000,    0.6998,   -0.0000 ) au
+|mu| =     0.6998 au,       1.7787 Debye
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -3010,75 +3037,75 @@ mu   =  (   -0.0000,    0.7003,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.281702E+01
-  main loop   :   0.658094E+02
-  epilogue    :   0.195322E+00
-  total       :   0.688218E+02
-  cputime/step:   0.177863E+01       (      37 evalulations,      16 linesearches)
+  prologue    :   0.751890E+00
+  main loop   :   0.246028E+02
+  epilogue    :   0.842616E-01
+  total       :   0.254390E+02
+  cputime/step:   0.745540E+00       (      33 evalulations,      14 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.688223E+02  0.186006E+01       100.0 %
-  i/o time                   :   0.383158E+00  0.103556E-01         0.6 %
-  FFTs                       :   0.379987E+02  0.102699E+01        55.2 %
-  dot products               :   0.167041E+00  0.451461E-02         0.2 %
-  geodesic                   :   0.324879E+00  0.878051E-02         0.5 %
-  ffm_dgemm                  :   0.480290E-01  0.129808E-02         0.1 %
-  fmf_dgemm                  :   0.242293E+00  0.654846E-02         0.4 %
-  mmm_dgemm                  :   0.981000E-03  0.265135E-04         0.0 %
-  m_diagonalize              :   0.852992E-03  0.230538E-04         0.0 %
-  exchange correlation       :   0.218457E+02  0.590425E+00        31.7 %
-  local pseudopotentials     :   0.736300E-02  0.199000E-03         0.0 %
-  non-local pseudopotentials :   0.275444E+00  0.744443E-02         0.4 %
-  hartree potentials         :   0.591220E-01  0.159789E-02         0.1 %
-  ion-ion interaction        :   0.107430E-01  0.290351E-03         0.0 %
-  structure factors          :   0.612739E-01  0.165605E-02         0.1 %
-  phase factors              :   0.500000E-04  0.135135E-05         0.0 %
-  masking and packing        :   0.381793E+01  0.103187E+00         5.5 %
-  queue fft                  :   0.553278E+01  0.149535E+00         8.0 %
-  queue fft (serial)         :   0.245059E+01  0.662322E-01         3.6 %
-  queue fft (message passing):   0.291276E+01  0.787233E-01         4.2 %
-  non-local psp FFM          :   0.132360E+00  0.357730E-02         0.2 %
-  non-local psp FMF          :   0.703650E-01  0.190176E-02         0.1 %
-  non-local psp FFM A        :   0.372799E-01  0.100757E-02         0.1 %
-  non-local psp FFM B        :   0.661670E-01  0.178830E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:40:56 2021  <<<
+  total time                 :   0.254398E+02  0.770903E+00       100.0 %
+  i/o time                   :   0.203106E+00  0.615474E-02         0.8 %
+  FFTs                       :   0.146458E+02  0.443813E+00        57.6 %
+  dot products               :   0.691327E-01  0.209493E-02         0.3 %
+  geodesic                   :   0.104688E+00  0.317236E-02         0.4 %
+  ffm_dgemm                  :   0.163054E-01  0.494102E-03         0.1 %
+  fmf_dgemm                  :   0.755791E-01  0.229028E-02         0.3 %
+  mmm_dgemm                  :   0.428075E-03  0.129720E-04         0.0 %
+  m_diagonalize              :   0.534644E-03  0.162013E-04         0.0 %
+  exchange correlation       :   0.783476E+01  0.237417E+00        30.8 %
+  local pseudopotentials     :   0.214196E-02  0.649078E-04         0.0 %
+  non-local pseudopotentials :   0.102304E+00  0.310013E-02         0.4 %
+  hartree potentials         :   0.251250E-01  0.761363E-03         0.1 %
+  ion-ion interaction        :   0.380615E-02  0.115338E-03         0.0 %
+  structure factors          :   0.211080E-01  0.639638E-03         0.1 %
+  phase factors              :   0.159660E-04  0.483818E-06         0.0 %
+  masking and packing        :   0.180492E+01  0.546946E-01         7.1 %
+  queue fft                  :   0.202986E+01  0.615110E-01         8.0 %
+  queue fft (serial)         :   0.870138E+00  0.263678E-01         3.4 %
+  queue fft (message passing):   0.106967E+01  0.324144E-01         4.2 %
+  non-local psp FFM          :   0.615503E-01  0.186516E-02         0.2 %
+  non-local psp FMF          :   0.189801E-01  0.575153E-03         0.1 %
+  non-local psp FFM A        :   0.135360E-01  0.410181E-03         0.1 %
+  non-local psp FFM B        :   0.271680E-01  0.823273E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:24:02 2022  <<<
  Line search: 
-     step= 0.90 grad=-4.1D-06 hess= 3.4D-07 energy=    -17.204573 mode=restrict
- new step= 3.60                   predicted energy=    -17.204580
+     step= 0.90 grad=-1.8D-06 hess=-4.1D-07 energy=    -17.204373 mode=negative
+ new step= 1.80                   predicted energy=    -17.204375
 
           --------
           Step   4
           --------
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.00001359    -0.06927301     0.00000000
-    2 H                    1.0000    -0.75218109     0.47288178    -0.00000000
-    3 H                    1.0000     0.75219468     0.47289123    -0.00000000
-
+    1 O                    8.0000     0.00000221    -0.06675000    -0.00000000
+    2 H                    1.0000    -0.75533148     0.47162605     0.00000000
+    3 H                    1.0000     0.75532927     0.47162395     0.00000000
+ 
       Atomic Mass 
       ----------- 
-
+ 
       O                 15.994910
       H                  1.007825
+ 
 
-
- Effective nuclear repulsion energy (a.u.)       9.4832505039
+ Effective nuclear repulsion energy (a.u.)       9.4783472809
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0001798044     0.7399957879     0.0000000000
-
+     0.0000292932     0.7733703055    -0.0000000000
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -3094,14 +3121,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:40:56 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:24:02 2022  <<<
           ================ input data ========================
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -3120,7 +3147,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -3128,7 +3155,7 @@ Time spent doing                        total          step       percent
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -3150,8 +3177,8 @@ Time spent doing                        total          step       percent
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -3168,81 +3195,80 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:41:01 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:24:02 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1720456351E+02   -0.16905E-05    0.10051E-03
-      20   -0.1720456833E+02   -0.12703E-06    0.20945E-06
-      30   -0.1720456841E+02   -0.85737E-07    0.14403E-09
+      10   -0.1720437278E+02   -0.19233E-06    0.33916E-05
+      20   -0.1720437331E+02   -0.86762E-07    0.96193E-08
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:42:23 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:24:27 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1720456841E+02 (   -0.57349E+01/ion)
- total orbital energy:  -0.4268614919E+01 (   -0.10672E+01/electron)
- hartree   energy    :   0.1714812390E+02 (    0.42870E+01/electron)
- exc-corr  energy    :  -0.4278861173E+01 (   -0.10697E+01/electron)
- ion-ion   energy    :   0.2672512257E+01 (    0.89084E+00/ion)
+ total     energy    :  -0.1720437331E+02 (   -0.57348E+01/ion)
+ total orbital energy:  -0.4266859146E+01 (   -0.10667E+01/electron)
+ hartree   energy    :   0.1714542366E+02 (    0.42864E+01/electron)
+ exc-corr  energy    :  -0.4278230450E+01 (   -0.10696E+01/electron)
+ ion-ion   energy    :   0.2668495902E+01 (    0.88950E+00/ion)
 
- kinetic (planewave) :   0.1246639726E+02 (    0.31166E+01/electron)
- V_local (planewave) :  -0.4396885348E+02 (   -0.10992E+02/electron)
- V_nl    (planewave) :  -0.1243887176E+01 (   -0.31097E+00/electron)
- V_Coul  (planewave) :   0.3429624779E+02 (    0.85741E+01/electron)
- V_xc.   (planewave) :  -0.5818519318E+01 (   -0.14546E+01/electron)
- Virial Coefficient  :  -0.1342409666E+01
+ kinetic (planewave) :   0.1246519599E+02 (    0.31163E+01/electron)
+ V_local (planewave) :  -0.4396108598E+02 (   -0.10990E+02/electron)
+ V_nl    (planewave) :  -0.1244172422E+01 (   -0.31104E+00/electron)
+ V_Coul  (planewave) :   0.3429084732E+02 (    0.85727E+01/electron)
+ V_xc.   (planewave) :  -0.5817644046E+01 (   -0.14544E+01/electron)
+ Virial Coefficient  :  -0.1342301810E+01
 
  orbital energies:
-    -0.2763911E+00 (  -7.521eV)
-    -0.3499745E+00 (  -9.523eV)
-    -0.5209037E+00 ( -14.175eV)
-    -0.9870382E+00 ( -26.859eV)
+    -0.2761552E+00 (  -7.515eV)
+    -0.3490132E+00 (  -9.497eV)
+    -0.5218094E+00 ( -14.199eV)
+    -0.9864518E+00 ( -26.843eV)
 
- Total PSPW energy     :  -0.1720456841E+02
+ Total PSPW energy     :  -0.1720437331E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (   -0.0000,    0.0372,    0.0000 )
-spin down   (   -0.0000,    0.0372,    0.0000 )
-     total  (   -0.0000,    0.0372,    0.0000 )
-ionic       (   -0.0000,    0.1252,    0.0000 )
+spin up     (    0.0000,    0.0406,    0.0000 )
+spin down   (    0.0000,    0.0406,    0.0000 )
+     total  (    0.0000,    0.0406,    0.0000 )
+ionic       (    0.0000,    0.1282,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.7045,   -0.0000 ) au
-|mu| =     0.7045 au,       1.7905 Debye
+mu   =  (   -0.0000,    0.7007,   -0.0000 ) au
+|mu| =     0.7007 au,       1.7808 Debye
 
 
-Translation force removed: (   -0.00001    0.00578    0.00001)
+Translation force removed: (    0.00002    0.00663   -0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 O    (    0.000002   -0.000151    0.000002 )
-        2 H    (   -0.001603    0.000614   -0.000006 )
-        3 H    (    0.001590    0.000591   -0.000006 )
-        C.O.M. (   -0.000000    0.000000   -0.000000 )
+        1 O    (    0.000004   -0.000030   -0.000001 )
+        2 H    (   -0.000605    0.000119    0.000005 )
+        3 H    (    0.000570    0.000122    0.000004 )
+        C.O.M. (    0.000000    0.000000   -0.000000 )
           ===============================================
-          |F|       =   0.241792E-02
-          |F|/nion  =   0.805973E-03
-          max|Fatom|=   0.171672E-02 (   0.088eV/Angstrom)
+          |F|       =   0.849015E-03
+          |F|/nion  =   0.283005E-03
+          max|Fatom|=   0.616850E-03 (   0.032eV/Angstrom)
 
 
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -3250,47 +3276,46 @@ Translation force removed: (   -0.00001    0.00578    0.00001)
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.472757E+01
-  main loop   :   0.823636E+02
-  epilogue    :   0.137280E+00
-  total       :   0.872284E+02
-  cputime/step:   0.171591E+01       (      48 evalulations,      21 linesearches)
+  prologue    :   0.654612E+00
+  main loop   :   0.245077E+02
+  epilogue    :   0.155133E+00
+  total       :   0.253175E+02
+  cputime/step:   0.742659E+00       (      33 evalulations,      14 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.872291E+02  0.181727E+01       100.0 %
-  i/o time                   :   0.358609E+00  0.747102E-02         0.4 %
-  FFTs                       :   0.477990E+02  0.995812E+00        54.8 %
-  dot products               :   0.217824E+00  0.453799E-02         0.2 %
-  geodesic                   :   0.400971E+00  0.835356E-02         0.5 %
-  ffm_dgemm                  :   0.570920E-01  0.118942E-02         0.1 %
-  fmf_dgemm                  :   0.299515E+00  0.623989E-02         0.3 %
-  mmm_dgemm                  :   0.113000E-02  0.235417E-04         0.0 %
-  m_diagonalize              :   0.103298E-02  0.215205E-04         0.0 %
-  exchange correlation       :   0.271313E+02  0.565236E+00        31.1 %
-  local pseudopotentials     :   0.152120E-01  0.316917E-03         0.0 %
-  non-local pseudopotentials :   0.356142E+00  0.741962E-02         0.4 %
-  hartree potentials         :   0.755780E-01  0.157454E-02         0.1 %
-  ion-ion interaction        :   0.225240E-01  0.469250E-03         0.0 %
-  structure factors          :   0.831169E-01  0.173160E-02         0.1 %
-  phase factors              :   0.200000E-04  0.416667E-06         0.0 %
-  masking and packing        :   0.485407E+01  0.101126E+00         5.6 %
-  queue fft                  :   0.685232E+01  0.142757E+00         7.9 %
-  queue fft (serial)         :   0.295890E+01  0.616437E-01         3.4 %
-  queue fft (message passing):   0.367634E+01  0.765904E-01         4.2 %
-  non-local psp FFM          :   0.166251E+00  0.346356E-02         0.2 %
-  non-local psp FMF          :   0.880930E-01  0.183527E-02         0.1 %
-  non-local psp FFM A        :   0.475119E-01  0.989831E-03         0.1 %
-  non-local psp FFM B        :   0.824720E-01  0.171817E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:42:23 2021  <<<
+  total time                 :   0.253180E+02  0.767212E+00       100.0 %
+  i/o time                   :   0.271695E+00  0.823319E-02         1.1 %
+  FFTs                       :   0.147738E+02  0.447691E+00        58.4 %
+  dot products               :   0.771646E-01  0.233832E-02         0.3 %
+  geodesic                   :   0.121432E+00  0.367977E-02         0.5 %
+  ffm_dgemm                  :   0.165001E-01  0.500002E-03         0.1 %
+  fmf_dgemm                  :   0.759729E-01  0.230221E-02         0.3 %
+  mmm_dgemm                  :   0.433316E-03  0.131308E-04         0.0 %
+  m_diagonalize              :   0.541343E-03  0.164043E-04         0.0 %
+  exchange correlation       :   0.781660E+01  0.236867E+00        30.9 %
+  local pseudopotentials     :   0.543202E-02  0.164607E-03         0.0 %
+  non-local pseudopotentials :   0.111205E+00  0.336986E-02         0.4 %
+  hartree potentials         :   0.253317E-01  0.767627E-03         0.1 %
+  ion-ion interaction        :   0.753937E-02  0.228466E-03         0.0 %
+  structure factors          :   0.238248E-01  0.721964E-03         0.1 %
+  phase factors              :   0.163680E-04  0.496000E-06         0.0 %
+  masking and packing        :   0.173149E+01  0.524693E-01         6.8 %
+  queue fft                  :   0.198448E+01  0.601357E-01         7.8 %
+  queue fft (serial)         :   0.829212E+00  0.251276E-01         3.3 %
+  queue fft (message passing):   0.108353E+01  0.328341E-01         4.3 %
+  non-local psp FFM          :   0.640860E-01  0.194200E-02         0.3 %
+  non-local psp FMF          :   0.191749E-01  0.581057E-03         0.1 %
+  non-local psp FFM A        :   0.135160E-01  0.409577E-03         0.1 %
+  non-local psp FFM B        :   0.272683E-01  0.826312E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:24:27 2022  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4     -17.20456841  1.5D-06  0.00160  0.00081  0.00566  0.01008   1374.4
-                                                                    
+@    4     -17.20437331 -2.6D-06  0.00061  0.00028  0.00186  0.00348    611.0
+                                              ok                    
 
- Restricting overall step due to uphill motion.   alpha=  0.50
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -3306,14 +3331,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:42:23 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:24:27 2022  <<<
           ================ input data ========================
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -3332,7 +3357,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -3340,7 +3365,7 @@ Time spent doing                        total          step       percent
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -3362,8 +3387,8 @@ Time spent doing                        total          step       percent
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -3380,63 +3405,63 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:42:26 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:24:28 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1720457398E+02   -0.25269E-06    0.11934E-04
-      20   -0.1720457440E+02   -0.51687E-07    0.69401E-08
+      10   -0.1720437336E+02   -0.73823E-07    0.25829E-05
+      20   -0.1720437342E+02   -0.55502E-07    0.19920E-09
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:43:24 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:24:48 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1720457440E+02 (   -0.57349E+01/ion)
- total orbital energy:  -0.4266377239E+01 (   -0.10666E+01/electron)
- hartree   energy    :   0.1714588300E+02 (    0.42865E+01/electron)
- exc-corr  energy    :  -0.4278411623E+01 (   -0.10696E+01/electron)
- ion-ion   energy    :   0.2668188111E+01 (    0.88940E+00/ion)
+ total     energy    :  -0.1720437342E+02 (   -0.57348E+01/ion)
+ total orbital energy:  -0.4264505083E+01 (   -0.10661E+01/electron)
+ hartree   energy    :   0.1714437927E+02 (    0.42861E+01/electron)
+ exc-corr  energy    :  -0.4277992151E+01 (   -0.10695E+01/electron)
+ ion-ion   energy    :   0.2665183507E+01 (    0.88839E+00/ion)
 
- kinetic (planewave) :   0.1246529718E+02 (    0.31163E+01/electron)
- V_local (planewave) :  -0.4396141509E+02 (   -0.10990E+02/electron)
- V_nl    (planewave) :  -0.1244115977E+01 (   -0.31103E+00/electron)
- V_Coul  (planewave) :   0.3429176600E+02 (    0.85729E+01/electron)
- V_xc.   (planewave) :  -0.5817909348E+01 (   -0.14545E+01/electron)
- Virial Coefficient  :  -0.1342260371E+01
+ kinetic (planewave) :   0.1246457630E+02 (    0.31161E+01/electron)
+ V_local (planewave) :  -0.4395633267E+02 (   -0.10989E+02/electron)
+ V_nl    (planewave) :  -0.1244187674E+01 (   -0.31105E+00/electron)
+ V_Coul  (planewave) :   0.3428875854E+02 (    0.85722E+01/electron)
+ V_xc.   (planewave) :  -0.5817319581E+01 (   -0.14543E+01/electron)
+ Virial Coefficient  :  -0.1342129967E+01
 
  orbital energies:
-    -0.2761649E+00 (  -7.515eV)
-    -0.3493840E+00 (  -9.507eV)
-    -0.5211237E+00 ( -14.181eV)
-    -0.9865160E+00 ( -26.845eV)
+    -0.2759005E+00 (  -7.508eV)
+    -0.3485377E+00 (  -9.484eV)
+    -0.5217979E+00 ( -14.199eV)
+    -0.9860165E+00 ( -26.831eV)
 
- Total PSPW energy     :  -0.1720457440E+02
+ Total PSPW energy     :  -0.1720437342E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (   -0.0000,    0.0381,    0.0000 )
-spin down   (   -0.0000,    0.0381,    0.0000 )
-     total  (   -0.0000,    0.0381,    0.0000 )
-ionic       (   -0.0000,    0.1264,    0.0000 )
+spin up     (    0.0000,    0.0409,    0.0000 )
+spin down   (    0.0000,    0.0409,    0.0000 )
+     total  (    0.0000,    0.0409,    0.0000 )
+ionic       (    0.0000,    0.1288,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.7066,   -0.0000 ) au
-|mu| =     0.7066 au,       1.7960 Debye
+mu   =  (    0.0000,    0.7030,   -0.0000 ) au
+|mu| =     0.7030 au,       1.7866 Debye
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -3444,75 +3469,75 @@ mu   =  (    0.0000,    0.7066,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.279115E+01
-  main loop   :   0.573824E+02
-  epilogue    :   0.157435E+00
-  total       :   0.603309E+02
-  cputime/step:   0.173886E+01       (      33 evalulations,      14 linesearches)
+  prologue    :   0.718188E+00
+  main loop   :   0.202773E+02
+  epilogue    :   0.908689E-01
+  total       :   0.210864E+02
+  cputime/step:   0.751013E+00       (      27 evalulations,      11 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.603314E+02  0.182822E+01       100.0 %
-  i/o time                   :   0.318110E+00  0.963970E-02         0.5 %
-  FFTs                       :   0.332037E+02  0.100617E+01        55.0 %
-  dot products               :   0.148551E+00  0.450154E-02         0.2 %
-  geodesic                   :   0.272247E+00  0.824991E-02         0.5 %
-  ffm_dgemm                  :   0.385970E-01  0.116961E-02         0.1 %
-  fmf_dgemm                  :   0.204789E+00  0.620572E-02         0.3 %
-  mmm_dgemm                  :   0.836000E-03  0.253333E-04         0.0 %
-  m_diagonalize              :   0.712990E-03  0.216058E-04         0.0 %
-  exchange correlation       :   0.190041E+02  0.575881E+00        31.5 %
-  local pseudopotentials     :   0.650200E-02  0.197030E-03         0.0 %
-  non-local pseudopotentials :   0.242634E+00  0.735255E-02         0.4 %
-  hartree potentials         :   0.526720E-01  0.159612E-02         0.1 %
-  ion-ion interaction        :   0.894300E-02  0.271000E-03         0.0 %
-  structure factors          :   0.536699E-01  0.162636E-02         0.1 %
-  phase factors              :   0.140000E-04  0.424242E-06         0.0 %
-  masking and packing        :   0.336855E+01  0.102077E+00         5.6 %
-  queue fft                  :   0.478840E+01  0.145103E+00         7.9 %
-  queue fft (serial)         :   0.208844E+01  0.632862E-01         3.5 %
-  queue fft (message passing):   0.254882E+01  0.772370E-01         4.2 %
-  non-local psp FFM          :   0.118527E+00  0.359173E-02         0.2 %
-  non-local psp FMF          :   0.607520E-01  0.184097E-02         0.1 %
-  non-local psp FFM A        :   0.331149E-01  0.100348E-02         0.1 %
-  non-local psp FFM B        :   0.579190E-01  0.175512E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:43:24 2021  <<<
+  total time                 :   0.210871E+02  0.781003E+00       100.0 %
+  i/o time                   :   0.210537E+00  0.779766E-02         1.0 %
+  FFTs                       :   0.122683E+02  0.454381E+00        58.2 %
+  dot products               :   0.551692E-01  0.204330E-02         0.3 %
+  geodesic                   :   0.825370E-01  0.305693E-02         0.4 %
+  ffm_dgemm                  :   0.127132E-01  0.470859E-03         0.1 %
+  fmf_dgemm                  :   0.601306E-01  0.222706E-02         0.3 %
+  mmm_dgemm                  :   0.354592E-03  0.131330E-04         0.0 %
+  m_diagonalize              :   0.428149E-03  0.158574E-04         0.0 %
+  exchange correlation       :   0.681527E+01  0.252418E+00        32.3 %
+  local pseudopotentials     :   0.232121E-02  0.859707E-04         0.0 %
+  non-local pseudopotentials :   0.838482E-01  0.310549E-02         0.4 %
+  hartree potentials         :   0.206778E-01  0.765843E-03         0.1 %
+  ion-ion interaction        :   0.384585E-02  0.142439E-03         0.0 %
+  structure factors          :   0.176097E-01  0.652212E-03         0.1 %
+  phase factors              :   0.166790E-04  0.617741E-06         0.0 %
+  masking and packing        :   0.143460E+01  0.531332E-01         6.8 %
+  queue fft                  :   0.160423E+01  0.594159E-01         7.6 %
+  queue fft (serial)         :   0.732069E+00  0.271137E-01         3.5 %
+  queue fft (message passing):   0.811763E+00  0.300653E-01         3.8 %
+  non-local psp FFM          :   0.499194E-01  0.184887E-02         0.2 %
+  non-local psp FMF          :   0.157766E-01  0.584318E-03         0.1 %
+  non-local psp FFM A        :   0.110448E-01  0.409066E-03         0.1 %
+  non-local psp FFM B        :   0.219826E-01  0.814171E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:24:48 2022  <<<
  Line search: 
-     step= 0.50 grad=-1.8D-05 hess= 1.1D-05 energy=    -17.204574 mode=downhill
- new step= 0.78                   predicted energy=    -17.204575
+     step= 1.00 grad=-2.1D-06 hess= 2.0D-06 energy=    -17.204373 mode=downhill
+ new step= 0.53                   predicted energy=    -17.204374
 
           --------
           Step   5
           --------
-
-
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.00000588    -0.06766438     0.00000000
-    2 H                    1.0000    -0.75484378     0.47208021    -0.00000000
-    3 H                    1.0000     0.75484966     0.47208417    -0.00000000
-
+    1 O                    8.0000     0.00000462    -0.06649083    -0.00000000
+    2 H                    1.0000    -0.75586086     0.47149732     0.00000000
+    3 H                    1.0000     0.75585624     0.47149351     0.00000000
+ 
       Atomic Mass 
       ----------- 
-
+ 
       O                 15.994910
       H                  1.007825
+ 
 
-
- Effective nuclear repulsion energy (a.u.)       9.4746048250
+ Effective nuclear repulsion energy (a.u.)       9.4760888574
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0000777716     0.7612749263     0.0000000000
-
+     0.0000611346     0.7767987465    -0.0000000000
+ 
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -3528,14 +3553,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:43:24 2021  <<<
+     >>>  JOB STARTED       AT Tue Jan 18 11:24:48 2022  <<<
           ================ input data ========================
 
  input psi filename:./pspw_scan_H2O1.movecs
 
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ number of processors used:         3
+ processor grid           :   3 x   1
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -3554,7 +3579,7 @@ Time spent doing                        total          step       percent
              local potential used           :   2
              number of non-local projections:   4
              cutoff =   0.700   0.700   0.700
-
+ 
       2: H   valence charge:  1.0000  lmax=  1
              comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
              pseudpotential type            :   0
@@ -3562,7 +3587,7 @@ Time spent doing                        total          step       percent
              local potential used           :   1
              number of non-local projections:   1
              cutoff =   0.800   0.800
-
+ 
 
  total charge:   0.000
 
@@ -3584,8 +3609,8 @@ Time spent doing                        total          step       percent
                   alpha=  90.000 beta=  90.000 gamma=  90.000
                   omega=      8000.0
 
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
+      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    63720 per task)
+      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    22507 per task)
       Ewald summation: cut radius=    6.37  and  1
                        Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
 
@@ -3602,80 +3627,80 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:43:27 2021  <<<
+     >>>  ITERATION STARTED AT Tue Jan 18 11:24:49 2022  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1720457508E+02   -0.16306E-06    0.36489E-05
-      20   -0.1720457530E+02   -0.75587E-07    0.22075E-08
+      10   -0.1720437401E+02   -0.25800E-07    0.49064E-06
+      20   -0.1720437402E+02   -0.15931E-07    0.44132E-10
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:44:18 2021  <<<
+     >>>  ITERATION ENDED   AT Tue Jan 18 11:25:08 2022  <<<
 
 
 ==  Summary Of Results  ==
-
+ 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1720457530E+02 (   -0.57349E+01/ion)
- total orbital energy:  -0.4265377343E+01 (   -0.10663E+01/electron)
- hartree   energy    :   0.1714433930E+02 (    0.42861E+01/electron)
- exc-corr  energy    :  -0.4278132242E+01 (   -0.10695E+01/electron)
- ion-ion   energy    :   0.2665750390E+01 (    0.88858E+00/ion)
+ total     energy    :  -0.1720437402E+02 (   -0.57348E+01/ion)
+ total orbital energy:  -0.4266024811E+01 (   -0.10665E+01/electron)
+ hartree   energy    :   0.1714443745E+02 (    0.42861E+01/electron)
+ exc-corr  energy    :  -0.4278023597E+01 (   -0.10695E+01/electron)
+ ion-ion   energy    :   0.2666748419E+01 (    0.88892E+00/ion)
 
- kinetic (planewave) :   0.1246459641E+02 (    0.31161E+01/electron)
- V_local (planewave) :  -0.4395696392E+02 (   -0.10989E+02/electron)
- V_nl    (planewave) :  -0.1244165227E+01 (   -0.31104E+00/electron)
- V_Coul  (planewave) :   0.3428867859E+02 (    0.85722E+01/electron)
- V_xc.   (planewave) :  -0.5817523197E+01 (   -0.14544E+01/electron)
- Virial Coefficient  :  -0.1342199394E+01
+ kinetic (planewave) :   0.1246457497E+02 (    0.31161E+01/electron)
+ V_local (planewave) :  -0.4395790898E+02 (   -0.10989E+02/electron)
+ V_nl    (planewave) :  -0.1244202289E+01 (   -0.31105E+00/electron)
+ V_Coul  (planewave) :   0.3428887490E+02 (    0.85722E+01/electron)
+ V_xc.   (planewave) :  -0.5817363419E+01 (   -0.14543E+01/electron)
+ Virial Coefficient  :  -0.1342251928E+01
 
  orbital energies:
-    -0.2760753E+00 (  -7.512eV)
-    -0.3490948E+00 (  -9.499eV)
-    -0.5212667E+00 ( -14.185eV)
-    -0.9862518E+00 ( -26.837eV)
+    -0.2760762E+00 (  -7.512eV)
+    -0.3488408E+00 (  -9.493eV)
+    -0.5218343E+00 ( -14.200eV)
+    -0.9862611E+00 ( -26.838eV)
 
- Total PSPW energy     :  -0.1720457530E+02
+ Total PSPW energy     :  -0.1720437402E+02
 
 
 === Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
+ 
+ <Sexact^2> =     0.000000000000000     
+ <S^2>      =     0.000000000000000     
+ 
 
 
 == Center of Charge ==
 
-spin up     (   -0.0000,    0.0388,   -0.0000 )
-spin down   (   -0.0000,    0.0388,   -0.0000 )
-     total  (   -0.0000,    0.0388,   -0.0000 )
-ionic       (   -0.0000,    0.1271,    0.0000 )
+spin up     (    0.0000,    0.0408,    0.0000 )
+spin down   (    0.0000,    0.0408,    0.0000 )
+     total  (    0.0000,    0.0408,    0.0000 )
+ionic       (    0.0000,    0.1285,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.7069,    0.0000 ) au
-|mu| =     0.7069 au,       1.7966 Debye
+mu   =  (   -0.0000,    0.7019,   -0.0000 ) au
+|mu| =     0.7019 au,       1.7840 Debye
 
 
-Translation force removed: (    0.00002    0.00514   -0.00000)
+Translation force removed: (    0.00001    0.00693    0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 O    (    0.000005   -0.000218   -0.000001 )
-        2 H    (   -0.000029    0.000874    0.000004 )
-        3 H    (   -0.000015    0.000865    0.000004 )
+        1 O    (    0.000001    0.000091    0.000000 )
+        2 H    (   -0.000162   -0.000367   -0.000002 )
+        3 H    (    0.000157   -0.000361   -0.000002 )
         C.O.M. (   -0.000000    0.000000    0.000000 )
           ===============================================
-          |F|       =   0.124955E-02
-          |F|/nion  =   0.416516E-03
-          max|Fatom|=   0.874856E-03 (   0.045eV/Angstrom)
+          |F|       =   0.569329E-03
+          |F|/nion  =   0.189776E-03
+          max|Fatom|=   0.401141E-03 (   0.021eV/Angstrom)
 
 
 
  output psi filename:./pspw_scan_H2O1.movecs
-
+ 
  Writing Crystallographic Information File:./H2O1.cif
    - cell not shifted (nwpw:cif_shift_cell .false.)
 
@@ -3683,959 +3708,92 @@ Translation force removed: (    0.00002    0.00514   -0.00000)
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.279255E+01
-  main loop   :   0.510874E+02
-  epilogue    :   0.139273E+00
-  total       :   0.540192E+02
-  cputime/step:   0.176163E+01       (      29 evalulations,      12 linesearches)
+  prologue    :   0.792504E+00
+  main loop   :   0.193717E+02
+  epilogue    :   0.911335E-01
+  total       :   0.202553E+02
+  cputime/step:   0.745066E+00       (      26 evalulations,      11 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.540197E+02  0.186275E+01       100.0 %
-  i/o time                   :   0.294519E+00  0.101558E-01         0.5 %
-  FFTs                       :   0.295354E+02  0.101846E+01        54.7 %
-  dot products               :   0.137989E+00  0.475823E-02         0.3 %
-  geodesic                   :   0.237238E+00  0.818062E-02         0.4 %
-  ffm_dgemm                  :   0.331770E-01  0.114404E-02         0.1 %
-  fmf_dgemm                  :   0.178390E+00  0.615138E-02         0.3 %
-  mmm_dgemm                  :   0.689000E-03  0.237586E-04         0.0 %
-  m_diagonalize              :   0.601991E-03  0.207583E-04         0.0 %
-  exchange correlation       :   0.169759E+02  0.585375E+00        31.4 %
-  local pseudopotentials     :   0.142130E-01  0.490103E-03         0.0 %
-  non-local pseudopotentials :   0.228490E+00  0.787897E-02         0.4 %
-  hartree potentials         :   0.465360E-01  0.160469E-02         0.1 %
-  ion-ion interaction        :   0.181770E-01  0.626793E-03         0.0 %
-  structure factors          :   0.551239E-01  0.190083E-02         0.1 %
-  phase factors              :   0.140000E-04  0.482759E-06         0.0 %
-  masking and packing        :   0.299775E+01  0.103371E+00         5.5 %
-  queue fft                  :   0.424629E+01  0.146424E+00         7.9 %
-  queue fft (serial)         :   0.185569E+01  0.639893E-01         3.4 %
-  queue fft (message passing):   0.225721E+01  0.778349E-01         4.2 %
-  non-local psp FFM          :   0.105703E+00  0.364493E-02         0.2 %
-  non-local psp FMF          :   0.543130E-01  0.187286E-02         0.1 %
-  non-local psp FFM A        :   0.291639E-01  0.100565E-02         0.1 %
-  non-local psp FFM B        :   0.517390E-01  0.178410E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:44:18 2021  <<<
+  total time                 :   0.202560E+02  0.779078E+00       100.0 %
+  i/o time                   :   0.261822E+00  0.100701E-01         1.3 %
+  FFTs                       :   0.114966E+02  0.442176E+00        56.8 %
+  dot products               :   0.692383E-01  0.266301E-02         0.3 %
+  geodesic                   :   0.812173E-01  0.312374E-02         0.4 %
+  ffm_dgemm                  :   0.150807E-01  0.580028E-03         0.1 %
+  fmf_dgemm                  :   0.589037E-01  0.226553E-02         0.3 %
+  mmm_dgemm                  :   0.327087E-03  0.125803E-04         0.0 %
+  m_diagonalize              :   0.431800E-03  0.166077E-04         0.0 %
+  exchange correlation       :   0.625034E+01  0.240398E+00        30.9 %
+  local pseudopotentials     :   0.547173E-02  0.210451E-03         0.0 %
+  non-local pseudopotentials :   0.875842E-01  0.336862E-02         0.4 %
+  hartree potentials         :   0.267598E-01  0.102922E-02         0.1 %
+  ion-ion interaction        :   0.762492E-02  0.293266E-03         0.0 %
+  structure factors          :   0.200452E-01  0.770971E-03         0.1 %
+  phase factors              :   0.169980E-04  0.653769E-06         0.0 %
+  masking and packing        :   0.144504E+01  0.555784E-01         7.1 %
+  queue fft                  :   0.160629E+01  0.617806E-01         7.9 %
+  queue fft (serial)         :   0.655955E+00  0.252290E-01         3.2 %
+  queue fft (message passing):   0.892985E+00  0.343456E-01         4.4 %
+  non-local psp FFM          :   0.484143E-01  0.186209E-02         0.2 %
+  non-local psp FMF          :   0.153347E-01  0.589796E-03         0.1 %
+  non-local psp FFM A        :   0.110963E-01  0.426782E-03         0.1 %
+  non-local psp FFM B        :   0.215663E-01  0.829473E-03         0.1 %
+ 
+     >>>  JOB COMPLETED     AT Tue Jan 18 11:25:08 2022  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5     -17.20457530 -6.9D-06  0.00087  0.00042  0.00267  0.00503   1488.7
-                                                                    
+@    5     -17.20437402 -7.2D-07  0.00037  0.00019  0.00051  0.00100    652.3
+                                     ok       ok       ok       ok  
 
- Restricting overall step due to uphill motion.   alpha=  0.90
-          ****************************************************
-          *                                                  *
-          *               NWPW PSPW Calculation              *
-          *                                                  *
-          * [ (Grassmann/Stiefel manifold implementation)  ] *
-          *                                                  *
-          *      [ NorthWest Chemistry implementation ]      *
-          *                                                  *
-          *            version #5.10   06/12/02              *
-          *                                                  *
-          *    This code was developed by Eric J. Bylaska,   *
-          *    and was based upon algorithms and code        *
-          *    developed by the group of Prof. John H. Weare *
-          *                                                  *
-          ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:44:18 2021  <<<
-          ================ input data ========================
 
- input psi filename:./pspw_scan_H2O1.movecs
-
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
- parallel mapping         :  balanced
- number of threads        :         1
- parallel io              :       off
-
- options:
-      boundary conditions  = periodic    (version3)
-      electron spin        = restricted
-      exchange-correlation = SCAN
-      - Meta GGA Functional
-
- elements involved in the cluster:
-      1: O   valence charge:  6.0000  lmax=  2
-             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
-             pseudpotential type            :   0
-             highest angular component      :   2
-             local potential used           :   2
-             number of non-local projections:   4
-             cutoff =   0.700   0.700   0.700
-
-      2: H   valence charge:  1.0000  lmax=  1
-             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
-             pseudpotential type            :   0
-             highest angular component      :   1
-             local potential used           :   1
-             number of non-local projections:   1
-             cutoff =   0.800   0.800
-
-
- total charge:   0.000
-
- atomic composition:
-     O   :    1     H   :    2
-
- number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
- number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
-
- supercell:
-      cell_name:  cell_default                                      
-      lattice:    a1=<  20.000   0.000   0.000 >
-                  a2=<   0.000  20.000   0.000 >
-                  a3=<   0.000   0.000  20.000 >
-      reciprocal: b1=<   0.314   0.000   0.000 >
-                  b2=<   0.000   0.314   0.000 >
-                  b3=<   0.000   0.000   0.314 >
-      lattice:    a=      20.000 b=     20.000 c=      20.000
-                  alpha=  90.000 beta=  90.000 gamma=  90.000
-                  omega=      8000.0
-
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
-      Ewald summation: cut radius=    6.37  and  1
-                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
-
- technical parameters:
-      time step=      5.80     fictitious mass=  400000.0
-      tolerance=0.100E-06 (energy)   0.100E-06 (density)
-      maximum iterations =      1000 (   10 inner    100 outer )
-
-
-
-
-
-== Energy Calculation ==
-
-
-          ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:44:21 2021  <<<
-    iter.           Energy         DeltaE       DeltaRho 
-    ------------------------------------------------------
-      10   -0.1720457496E+02   -0.11698E-06    0.10859E-04
-      20   -0.1720457519E+02   -0.79185E-07    0.15190E-08
-  *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:45:12 2021  <<<
-
-
-==  Summary Of Results  ==
-
- number of electrons: spin up=    4.00000  down=    4.00000 (real space)
-
- total     energy    :  -0.1720457519E+02 (   -0.57349E+01/ion)
- total orbital energy:  -0.4264808336E+01 (   -0.10662E+01/electron)
- hartree   energy    :   0.1714135205E+02 (    0.42853E+01/electron)
- exc-corr  energy    :  -0.4277633818E+01 (   -0.10694E+01/electron)
- ion-ion   energy    :   0.2662371216E+01 (    0.88746E+00/ion)
-
- kinetic (planewave) :   0.1246214449E+02 (    0.31155E+01/electron)
- V_local (planewave) :  -0.4394987332E+02 (   -0.10987E+02/electron)
- V_nl    (planewave) :  -0.1242935808E+01 (   -0.31073E+00/electron)
- V_Coul  (planewave) :   0.3428270410E+02 (    0.85707E+01/electron)
- V_xc.   (planewave) :  -0.5816847799E+01 (   -0.14542E+01/electron)
- Virial Coefficient  :  -0.1342221063E+01
-
- orbital energies:
-    -0.2761313E+00 (  -7.514eV)
-    -0.3493746E+00 (  -9.507eV)
-    -0.5207499E+00 ( -14.170eV)
-    -0.9861485E+00 ( -26.835eV)
-
- Total PSPW energy     :  -0.1720457519E+02
-
-
-=== Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
-
-
-== Center of Charge ==
-
-spin up     (   -0.0000,    0.0379,   -0.0000 )
-spin down   (   -0.0000,    0.0379,   -0.0000 )
-     total  (   -0.0000,    0.0379,   -0.0000 )
-ionic       (    0.0000,    0.1260,    0.0000 )
-
-
-== Molecular Dipole wrt Center of Mass ==
-
-mu   =  (    0.0000,    0.7051,    0.0000 ) au
-|mu| =     0.7051 au,       1.7920 Debye
-
- output psi filename:./pspw_scan_H2O1.movecs
-
- Writing Crystallographic Information File:./H2O1.cif
-   - cell not shifted (nwpw:cif_shift_cell .false.)
-
-
-== Timing ==
-
-cputime in seconds
-  prologue    :   0.279069E+01
-  main loop   :   0.509451E+02
-  epilogue    :   0.161187E+00
-  total       :   0.538970E+02
-  cputime/step:   0.175673E+01       (      29 evalulations,      12 linesearches)
-
-
-Time spent doing                        total          step       percent
-  total time                 :   0.538975E+02  0.185854E+01       100.0 %
-  i/o time                   :   0.316789E+00  0.109238E-01         0.6 %
-  FFTs                       :   0.294523E+02  0.101559E+01        54.6 %
-  dot products               :   0.126950E+00  0.437758E-02         0.2 %
-  geodesic                   :   0.236002E+00  0.813800E-02         0.4 %
-  ffm_dgemm                  :   0.311470E-01  0.107404E-02         0.1 %
-  fmf_dgemm                  :   0.178002E+00  0.613800E-02         0.3 %
-  mmm_dgemm                  :   0.689000E-03  0.237586E-04         0.0 %
-  m_diagonalize              :   0.627995E-03  0.216550E-04         0.0 %
-  exchange correlation       :   0.170005E+02  0.586223E+00        31.5 %
-  local pseudopotentials     :   0.653000E-02  0.225172E-03         0.0 %
-  non-local pseudopotentials :   0.210981E+00  0.727521E-02         0.4 %
-  hartree potentials         :   0.469790E-01  0.161997E-02         0.1 %
-  ion-ion interaction        :   0.903800E-02  0.311655E-03         0.0 %
-  structure factors          :   0.477399E-01  0.164620E-02         0.1 %
-  phase factors              :   0.150000E-04  0.517241E-06         0.0 %
-  masking and packing        :   0.297672E+01  0.102645E+00         5.5 %
-  queue fft                  :   0.422212E+01  0.145590E+00         7.8 %
-  queue fft (serial)         :   0.184758E+01  0.637097E-01         3.4 %
-  queue fft (message passing):   0.224446E+01  0.773952E-01         4.2 %
-  non-local psp FFM          :   0.101323E+00  0.349390E-02         0.2 %
-  non-local psp FMF          :   0.539780E-01  0.186131E-02         0.1 %
-  non-local psp FFM A        :   0.281169E-01  0.969550E-03         0.1 %
-  non-local psp FFM B        :   0.510030E-01  0.175872E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:45:12 2021  <<<
- Line search: 
-     step= 0.90 grad=-2.1D-06 hess= 2.4D-06 energy=    -17.204575 mode=bracket 
- new step= 0.43                   predicted energy=    -17.204576
-
-          --------
-          Step   6
-          --------
-
-
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.00000245    -0.06809734     0.00000000
-    2 H                    1.0000    -0.75466186     0.47229792    -0.00000000
-    3 H                    1.0000     0.75466432     0.47229943    -0.00000000
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       9.4724430137
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-    -0.0000324491     0.7555476060     0.0000000000
-
-          ****************************************************
-          *                                                  *
-          *               NWPW PSPW Calculation              *
-          *                                                  *
-          * [ (Grassmann/Stiefel manifold implementation)  ] *
-          *                                                  *
-          *      [ NorthWest Chemistry implementation ]      *
-          *                                                  *
-          *            version #5.10   06/12/02              *
-          *                                                  *
-          *    This code was developed by Eric J. Bylaska,   *
-          *    and was based upon algorithms and code        *
-          *    developed by the group of Prof. John H. Weare *
-          *                                                  *
-          ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:45:12 2021  <<<
-          ================ input data ========================
-
- input psi filename:./pspw_scan_H2O1.movecs
-
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
- parallel mapping         :  balanced
- number of threads        :         1
- parallel io              :       off
-
- options:
-      boundary conditions  = periodic    (version3)
-      electron spin        = restricted
-      exchange-correlation = SCAN
-      - Meta GGA Functional
-
- elements involved in the cluster:
-      1: O   valence charge:  6.0000  lmax=  2
-             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
-             pseudpotential type            :   0
-             highest angular component      :   2
-             local potential used           :   2
-             number of non-local projections:   4
-             cutoff =   0.700   0.700   0.700
-
-      2: H   valence charge:  1.0000  lmax=  1
-             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
-             pseudpotential type            :   0
-             highest angular component      :   1
-             local potential used           :   1
-             number of non-local projections:   1
-             cutoff =   0.800   0.800
-
-
- total charge:   0.000
-
- atomic composition:
-     O   :    1     H   :    2
-
- number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
- number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
-
- supercell:
-      cell_name:  cell_default                                      
-      lattice:    a1=<  20.000   0.000   0.000 >
-                  a2=<   0.000  20.000   0.000 >
-                  a3=<   0.000   0.000  20.000 >
-      reciprocal: b1=<   0.314   0.000   0.000 >
-                  b2=<   0.000   0.314   0.000 >
-                  b3=<   0.000   0.000   0.314 >
-      lattice:    a=      20.000 b=     20.000 c=      20.000
-                  alpha=  90.000 beta=  90.000 gamma=  90.000
-                  omega=      8000.0
-
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
-      Ewald summation: cut radius=    6.37  and  1
-                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
-
- technical parameters:
-      time step=      5.80     fictitious mass=  400000.0
-      tolerance=0.100E-06 (energy)   0.100E-06 (density)
-      maximum iterations =      1000 (   10 inner    100 outer )
-
-
-
-
-
-== Energy Calculation ==
-
-
-          ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:45:15 2021  <<<
-    iter.           Energy         DeltaE       DeltaRho 
-    ------------------------------------------------------
-      10   -0.1720457566E+02   -0.50293E-07    0.28489E-05
-      20   -0.1720457570E+02   -0.35439E-07    0.86591E-10
-  *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:46:02 2021  <<<
-
-
-==  Summary Of Results  ==
-
- number of electrons: spin up=    4.00000  down=    4.00000 (real space)
-
- total     energy    :  -0.1720457570E+02 (   -0.57349E+01/ion)
- total orbital energy:  -0.4265538480E+01 (   -0.10664E+01/electron)
- hartree   energy    :   0.1714246338E+02 (    0.42856E+01/electron)
- exc-corr  energy    :  -0.4277806223E+01 (   -0.10695E+01/electron)
- ion-ion   energy    :   0.2664153886E+01 (    0.88805E+00/ion)
-
- kinetic (planewave) :   0.1246312412E+02 (    0.31158E+01/electron)
- V_local (planewave) :  -0.4395296956E+02 (   -0.10988E+02/electron)
- V_nl    (planewave) :  -0.1243541289E+01 (   -0.31089E+00/electron)
- V_Coul  (planewave) :   0.3428492675E+02 (    0.85712E+01/electron)
- V_xc.   (planewave) :  -0.5817078497E+01 (   -0.14543E+01/electron)
- Virial Coefficient  :  -0.1342252748E+01
-
- orbital energies:
-    -0.2761471E+00 (  -7.514eV)
-    -0.3492469E+00 (  -9.504eV)
-    -0.5210907E+00 ( -14.180eV)
-    -0.9862845E+00 ( -26.838eV)
-
- Total PSPW energy     :  -0.1720457570E+02
-
-
-=== Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
-
-
-== Center of Charge ==
-
-spin up     (   -0.0000,    0.0383,   -0.0000 )
-spin down   (   -0.0000,    0.0383,   -0.0000 )
-     total  (   -0.0000,    0.0383,   -0.0000 )
-ionic       (   -0.0000,    0.1266,    0.0000 )
-
-
-== Molecular Dipole wrt Center of Mass ==
-
-mu   =  (   -0.0000,    0.7067,    0.0000 ) au
-|mu| =     0.7067 au,       1.7963 Debye
-
-
-Translation force removed: (    0.00001    0.00480    0.00000)
-
-
-          =============  Ion Gradients =================
- Ion Forces:
-        1 O    (    0.000002   -0.000280    0.000000 )
-        2 H    (   -0.000142    0.001122   -0.000000 )
-        3 H    (    0.000125    0.001117   -0.000000 )
-        C.O.M. (   -0.000000    0.000000   -0.000000 )
-          ===============================================
-          |F|       =   0.161897E-02
-          |F|/nion  =   0.539658E-03
-          max|Fatom|=   0.113115E-02 (   0.058eV/Angstrom)
-
-
-
- output psi filename:./pspw_scan_H2O1.movecs
-
- Writing Crystallographic Information File:./H2O1.cif
-   - cell not shifted (nwpw:cif_shift_cell .false.)
-
-
-== Timing ==
-
-cputime in seconds
-  prologue    :   0.279010E+01
-  main loop   :   0.475170E+02
-  epilogue    :   0.144873E+00
-  total       :   0.504520E+02
-  cputime/step:   0.175989E+01       (      27 evalulations,      11 linesearches)
-
-
-Time spent doing                        total          step       percent
-  total time                 :   0.504524E+02  0.186861E+01       100.0 %
-  i/o time                   :   0.297871E+00  0.110323E-01         0.6 %
-  FFTs                       :   0.275043E+02  0.101868E+01        54.5 %
-  dot products               :   0.125271E+00  0.463966E-02         0.2 %
-  geodesic                   :   0.214622E+00  0.794896E-02         0.4 %
-  ffm_dgemm                  :   0.297840E-01  0.110311E-02         0.1 %
-  fmf_dgemm                  :   0.161669E+00  0.598774E-02         0.3 %
-  mmm_dgemm                  :   0.644000E-03  0.238519E-04         0.0 %
-  m_diagonalize              :   0.587995E-03  0.217776E-04         0.0 %
-  exchange correlation       :   0.158339E+02  0.586440E+00        31.4 %
-  local pseudopotentials     :   0.142390E-01  0.527370E-03         0.0 %
-  non-local pseudopotentials :   0.210179E+00  0.778441E-02         0.4 %
-  hartree potentials         :   0.436540E-01  0.161681E-02         0.1 %
-  ion-ion interaction        :   0.189020E-01  0.700074E-03         0.0 %
-  structure factors          :   0.520529E-01  0.192789E-02         0.1 %
-  phase factors              :   0.120000E-04  0.444444E-06         0.0 %
-  masking and packing        :   0.279458E+01  0.103503E+00         5.5 %
-  queue fft                  :   0.394534E+01  0.146124E+00         7.8 %
-  queue fft (serial)         :   0.172372E+01  0.638416E-01         3.4 %
-  queue fft (message passing):   0.209887E+01  0.777361E-01         4.2 %
-  non-local psp FFM          :   0.949910E-01  0.351819E-02         0.2 %
-  non-local psp FMF          :   0.505960E-01  0.187393E-02         0.1 %
-  non-local psp FFM A        :   0.268639E-01  0.994961E-03         0.1 %
-  non-local psp FFM B        :   0.470660E-01  0.174318E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:46:02 2021  <<<
-
-  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-  ---- ---------------- -------- -------- -------- -------- -------- --------
-@    6     -17.20457570 -4.0D-07  0.00112  0.00054  0.00037  0.00082   1593.1
-                                                       ok       ok  
-
- Forcing step in negative mode    1  eval=-2.9D-01 grad= 1.2D-03 step=-9.0D-03
-          ****************************************************
-          *                                                  *
-          *               NWPW PSPW Calculation              *
-          *                                                  *
-          * [ (Grassmann/Stiefel manifold implementation)  ] *
-          *                                                  *
-          *      [ NorthWest Chemistry implementation ]      *
-          *                                                  *
-          *            version #5.10   06/12/02              *
-          *                                                  *
-          *    This code was developed by Eric J. Bylaska,   *
-          *    and was based upon algorithms and code        *
-          *    developed by the group of Prof. John H. Weare *
-          *                                                  *
-          ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:46:02 2021  <<<
-          ================ input data ========================
-
- input psi filename:./pspw_scan_H2O1.movecs
-
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
- parallel mapping         :  balanced
- number of threads        :         1
- parallel io              :       off
-
- options:
-      boundary conditions  = periodic    (version3)
-      electron spin        = restricted
-      exchange-correlation = SCAN
-      - Meta GGA Functional
-
- elements involved in the cluster:
-      1: O   valence charge:  6.0000  lmax=  2
-             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
-             pseudpotential type            :   0
-             highest angular component      :   2
-             local potential used           :   2
-             number of non-local projections:   4
-             cutoff =   0.700   0.700   0.700
-
-      2: H   valence charge:  1.0000  lmax=  1
-             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
-             pseudpotential type            :   0
-             highest angular component      :   1
-             local potential used           :   1
-             number of non-local projections:   1
-             cutoff =   0.800   0.800
-
-
- total charge:   0.000
-
- atomic composition:
-     O   :    1     H   :    2
-
- number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
- number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
-
- supercell:
-      cell_name:  cell_default                                      
-      lattice:    a1=<  20.000   0.000   0.000 >
-                  a2=<   0.000  20.000   0.000 >
-                  a3=<   0.000   0.000  20.000 >
-      reciprocal: b1=<   0.314   0.000   0.000 >
-                  b2=<   0.000   0.314   0.000 >
-                  b3=<   0.000   0.000   0.314 >
-      lattice:    a=      20.000 b=     20.000 c=      20.000
-                  alpha=  90.000 beta=  90.000 gamma=  90.000
-                  omega=      8000.0
-
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
-      Ewald summation: cut radius=    6.37  and  1
-                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
-
- technical parameters:
-      time step=      5.80     fictitious mass=  400000.0
-      tolerance=0.100E-06 (energy)   0.100E-06 (density)
-      maximum iterations =      1000 (   10 inner    100 outer )
-
-
-
-
-
-== Energy Calculation ==
-
-
-          ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:46:05 2021  <<<
-    iter.           Energy         DeltaE       DeltaRho 
-    ------------------------------------------------------
-      10   -0.1720455034E+02   -0.21233E-05    0.21062E-03
-      20   -0.1720455489E+02   -0.60936E-07    0.12565E-06
-      30   -0.1720455498E+02   -0.84014E-07    0.53010E-10
-  *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:47:27 2021  <<<
-
-
-==  Summary Of Results  ==
-
- number of electrons: spin up=    4.00000  down=    4.00000 (real space)
-
- total     energy    :  -0.1720455498E+02 (   -0.57349E+01/ion)
- total orbital energy:  -0.4258181441E+01 (   -0.10645E+01/electron)
- hartree   energy    :   0.1712062677E+02 (    0.42802E+01/electron)
- exc-corr  energy    :  -0.4273829091E+01 (   -0.10685E+01/electron)
- ion-ion   energy    :   0.2636412324E+01 (    0.87880E+00/ion)
-
- kinetic (planewave) :   0.1244538622E+02 (    0.31113E+01/electron)
- V_local (planewave) :  -0.4389692358E+02 (   -0.10974E+02/electron)
- V_nl    (planewave) :  -0.1236227623E+01 (   -0.30906E+00/electron)
- V_Coul  (planewave) :   0.3424125353E+02 (    0.85603E+01/electron)
- V_xc.   (planewave) :  -0.5811669997E+01 (   -0.14529E+01/electron)
- Virial Coefficient  :  -0.1342149401E+01
-
- orbital energies:
-    -0.2759932E+00 (  -7.510eV)
-    -0.3496526E+00 (  -9.515eV)
-    -0.5185355E+00 ( -14.110eV)
-    -0.9849094E+00 ( -26.801eV)
-
- Total PSPW energy     :  -0.1720455498E+02
-
-
-=== Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
-
-
-== Center of Charge ==
-
-spin up     (   -0.0000,    0.0335,   -0.0000 )
-spin down   (   -0.0000,    0.0335,   -0.0000 )
-     total  (   -0.0000,    0.0335,   -0.0000 )
-ionic       (   -0.0000,    0.1221,    0.0000 )
-
-
-== Molecular Dipole wrt Center of Mass ==
-
-mu   =  (    0.0000,    0.7084,    0.0000 ) au
-|mu| =     0.7084 au,       1.8006 Debye
-
- output psi filename:./pspw_scan_H2O1.movecs
-
- Writing Crystallographic Information File:./H2O1.cif
-   - cell not shifted (nwpw:cif_shift_cell .false.)
-
-
-== Timing ==
-
-cputime in seconds
-  prologue    :   0.279009E+01
-  main loop   :   0.822838E+02
-  epilogue    :   0.142765E+00
-  total       :   0.852167E+02
-  cputime/step:   0.167926E+01       (      49 evalulations,      21 linesearches)
-
-
-Time spent doing                        total          step       percent
-  total time                 :   0.852171E+02  0.173912E+01       100.0 %
-  i/o time                   :   0.297817E+00  0.607790E-02         0.3 %
-  FFTs                       :   0.478849E+02  0.977243E+00        56.2 %
-  dot products               :   0.213430E+00  0.435571E-02         0.3 %
-  geodesic                   :   0.402135E+00  0.820684E-02         0.5 %
-  ffm_dgemm                  :   0.562170E-01  0.114729E-02         0.1 %
-  fmf_dgemm                  :   0.301421E+00  0.615145E-02         0.4 %
-  mmm_dgemm                  :   0.144100E-02  0.294082E-04         0.0 %
-  m_diagonalize              :   0.995986E-03  0.203262E-04         0.0 %
-  exchange correlation       :   0.269641E+02  0.550288E+00        31.6 %
-  local pseudopotentials     :   0.665700E-02  0.135857E-03         0.0 %
-  non-local pseudopotentials :   0.352453E+00  0.719292E-02         0.4 %
-  hartree potentials         :   0.753230E-01  0.153720E-02         0.1 %
-  ion-ion interaction        :   0.144680E-01  0.295265E-03         0.0 %
-  structure factors          :   0.779779E-01  0.159139E-02         0.1 %
-  phase factors              :   0.140000E-04  0.285714E-06         0.0 %
-  masking and packing        :   0.486985E+01  0.993847E-01         5.7 %
-  queue fft                  :   0.685220E+01  0.139841E+00         8.0 %
-  queue fft (serial)         :   0.292596E+01  0.597136E-01         3.4 %
-  queue fft (message passing):   0.370845E+01  0.756826E-01         4.4 %
-  non-local psp FFM          :   0.168194E+00  0.343253E-02         0.2 %
-  non-local psp FMF          :   0.911420E-01  0.186004E-02         0.1 %
-  non-local psp FFM A        :   0.474699E-01  0.968773E-03         0.1 %
-  non-local psp FFM B        :   0.827650E-01  0.168908E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:47:27 2021  <<<
- Line search: 
-     step= 1.00 grad=-1.0D-05 hess= 3.1D-05 energy=    -17.204555 mode=bracket 
- new step= 0.17                   predicted energy=    -17.204577
-
-          --------
-          Step   7
-          --------
-
-
-                         Geometry "geometry" -> "geometry"
-                         ---------------------------------
-
- Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
-  No.       Tag          Charge          X              Y              Z
- ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.00000791    -0.06874175     0.00000000
-    2 H                    1.0000    -0.75473872     0.47261817    -0.00000000
-    3 H                    1.0000     0.75474662     0.47262358    -0.00000000
-
-      Atomic Mass 
-      ----------- 
-
-      O                 15.994910
-      H                  1.007825
-
-
- Effective nuclear repulsion energy (a.u.)       9.4662409087
-
-            Nuclear Dipole moment (a.u.) 
-            ----------------------------
-        X                 Y               Z
- ---------------- ---------------- ----------------
-    -0.0001045952     0.7470233194     0.0000000000
-
-          ****************************************************
-          *                                                  *
-          *               NWPW PSPW Calculation              *
-          *                                                  *
-          * [ (Grassmann/Stiefel manifold implementation)  ] *
-          *                                                  *
-          *      [ NorthWest Chemistry implementation ]      *
-          *                                                  *
-          *            version #5.10   06/12/02              *
-          *                                                  *
-          *    This code was developed by Eric J. Bylaska,   *
-          *    and was based upon algorithms and code        *
-          *    developed by the group of Prof. John H. Weare *
-          *                                                  *
-          ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 14:47:27 2021  <<<
-          ================ input data ========================
-
- input psi filename:./pspw_scan_H2O1.movecs
-
- number of processors used:         2
- processor grid           :   2 x   1
- parallel mapping         :2d hilbert
- parallel mapping         :  balanced
- number of threads        :         1
- parallel io              :       off
-
- options:
-      boundary conditions  = periodic    (version3)
-      electron spin        = restricted
-      exchange-correlation = SCAN
-      - Meta GGA Functional
-
- elements involved in the cluster:
-      1: O   valence charge:  6.0000  lmax=  2
-             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
-             pseudpotential type            :   0
-             highest angular component      :   2
-             local potential used           :   2
-             number of non-local projections:   4
-             cutoff =   0.700   0.700   0.700
-
-      2: H   valence charge:  1.0000  lmax=  1
-             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
-             pseudpotential type            :   0
-             highest angular component      :   1
-             local potential used           :   1
-             number of non-local projections:   1
-             cutoff =   0.800   0.800
-
-
- total charge:   0.000
-
- atomic composition:
-     O   :    1     H   :    2
-
- number of electrons: spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
- number of orbitals : spin up=     4 (   4 per task)  down=     4 (   4 per task) (Fourier space)
-
- supercell:
-      cell_name:  cell_default                                      
-      lattice:    a1=<  20.000   0.000   0.000 >
-                  a2=<   0.000  20.000   0.000 >
-                  a3=<   0.000   0.000  20.000 >
-      reciprocal: b1=<   0.314   0.000   0.000 >
-                  b2=<   0.000   0.314   0.000 >
-                  b3=<   0.000   0.000   0.314 >
-      lattice:    a=      20.000 b=     20.000 c=      20.000
-                  alpha=  90.000 beta=  90.000 gamma=  90.000
-                  omega=      8000.0
-
-      density cutoff=100.000  fft= 96x 96x 96(   191162 waves    95581 per task)
-      wavefnc cutoff= 50.000  fft= 96x 96x 96(    67522 waves    33761 per task)
-      Ewald summation: cut radius=    6.37  and  1
-                       Madelung Wigner-Seitz=    1.76011888 (alpha=    2.83729748 rs=12.40700982)
-
- technical parameters:
-      time step=      5.80     fictitious mass=  400000.0
-      tolerance=0.100E-06 (energy)   0.100E-06 (density)
-      maximum iterations =      1000 (   10 inner    100 outer )
-
-
-
-
-
-== Energy Calculation ==
-
-
-          ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 14:47:30 2021  <<<
-    iter.           Energy         DeltaE       DeltaRho 
-    ------------------------------------------------------
-      10   -0.1720457188E+02   -0.13334E-05    0.14716E-03
-      20   -0.1720457468E+02   -0.48303E-07    0.64955E-07
-  *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 14:48:48 2021  <<<
-
-
-==  Summary Of Results  ==
-
- number of electrons: spin up=    4.00000  down=    4.00000 (real space)
-
- total     energy    :  -0.1720457468E+02 (   -0.57349E+01/ion)
- total orbital energy:  -0.4265141512E+01 (   -0.10663E+01/electron)
- hartree   energy    :   0.1713790778E+02 (    0.42845E+01/electron)
- exc-corr  energy    :  -0.4276984543E+01 (   -0.10692E+01/electron)
- ion-ion   energy    :   0.2659506449E+01 (    0.88650E+00/ion)
-
- kinetic (planewave) :   0.1245962224E+02 (    0.31149E+01/electron)
- V_local (planewave) :  -0.4394242664E+02 (   -0.10986E+02/electron)
- V_nl    (planewave) :  -0.1242199953E+01 (   -0.31055E+00/electron)
- V_Coul  (planewave) :   0.3427581555E+02 (    0.85690E+01/electron)
- V_xc.   (planewave) :  -0.5815952706E+01 (   -0.14540E+01/electron)
- Virial Coefficient  :  -0.1342317081E+01
-
- orbital energies:
-    -0.2762100E+00 (  -7.516eV)
-    -0.3494390E+00 (  -9.509eV)
-    -0.5207608E+00 ( -14.171eV)
-    -0.9861609E+00 ( -26.835eV)
-
- Total PSPW energy     :  -0.1720457468E+02
-
-
-=== Spin Contamination ===
-
- <Sexact^2> =    0.0000000000000000     
- <S^2>      =    0.0000000000000000     
-
-
-
-== Center of Charge ==
-
-spin up     (   -0.0000,    0.0373,   -0.0000 )
-spin down   (   -0.0000,    0.0373,   -0.0000 )
-     total  (   -0.0000,    0.0373,   -0.0000 )
-ionic       (   -0.0000,    0.1259,    0.0000 )
-
-
-== Molecular Dipole wrt Center of Mass ==
-
-mu   =  (    0.0000,    0.7083,    0.0000 ) au
-|mu| =     0.7083 au,       1.8001 Debye
-
-
-Translation force removed: (   -0.00001    0.00563   -0.00000)
-
-
-          =============  Ion Gradients =================
- Ion Forces:
-        1 O    (   -0.000001    0.000016   -0.000001 )
-        2 H    (    0.000195   -0.000058    0.000003 )
-        3 H    (   -0.000186   -0.000070    0.000003 )
-        C.O.M. (   -0.000000   -0.000000    0.000000 )
-          ===============================================
-          |F|       =   0.284966E-03
-          |F|/nion  =   0.949886E-04
-          max|Fatom|=   0.203300E-03 (   0.010eV/Angstrom)
-
-
-
- output psi filename:./pspw_scan_H2O1.movecs
-
- Writing Crystallographic Information File:./H2O1.cif
-   - cell not shifted (nwpw:cif_shift_cell .false.)
-
-
-== Timing ==
-
-cputime in seconds
-  prologue    :   0.278611E+01
-  main loop   :   0.776367E+02
-  epilogue    :   0.207736E+00
-  total       :   0.806305E+02
-  cputime/step:   0.180550E+01       (      43 evalulations,      19 linesearches)
-
-
-Time spent doing                        total          step       percent
-  total time                 :   0.806310E+02  0.187514E+01       100.0 %
-  i/o time                   :   0.362553E+00  0.843147E-02         0.4 %
-  FFTs                       :   0.447685E+02  0.104113E+01        55.5 %
-  dot products               :   0.215190E+00  0.500441E-02         0.3 %
-  geodesic                   :   0.381038E+00  0.886135E-02         0.5 %
-  ffm_dgemm                  :   0.546540E-01  0.127102E-02         0.1 %
-  fmf_dgemm                  :   0.284861E+00  0.662467E-02         0.4 %
-  mmm_dgemm                  :   0.109000E-02  0.253488E-04         0.0 %
-  m_diagonalize              :   0.997989E-03  0.232090E-04         0.0 %
-  exchange correlation       :   0.259571E+02  0.603654E+00        32.2 %
-  local pseudopotentials     :   0.161760E-01  0.376186E-03         0.0 %
-  non-local pseudopotentials :   0.341764E+00  0.794800E-02         0.4 %
-  hartree potentials         :   0.697080E-01  0.162112E-02         0.1 %
-  ion-ion interaction        :   0.211700E-01  0.492326E-03         0.0 %
-  structure factors          :   0.783879E-01  0.182297E-02         0.1 %
-  phase factors              :   0.380000E-04  0.883721E-06         0.0 %
-  masking and packing        :   0.449027E+01  0.104425E+00         5.6 %
-  queue fft                  :   0.643221E+01  0.149586E+00         8.0 %
-  queue fft (serial)         :   0.283305E+01  0.658850E-01         3.5 %
-  queue fft (message passing):   0.339941E+01  0.790560E-01         4.2 %
-  non-local psp FFM          :   0.156844E+00  0.364754E-02         0.2 %
-  non-local psp FMF          :   0.803490E-01  0.186858E-02         0.1 %
-  non-local psp FFM A        :   0.441969E-01  0.102784E-02         0.1 %
-  non-local psp FFM B        :   0.783360E-01  0.182177E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 14:48:48 2021  <<<
-
-  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-  ---- ---------------- -------- -------- -------- -------- -------- --------
-@    7     -17.20457468  1.0D-06  0.00019  0.00009  0.00050  0.00122   1759.0
-                                     ok       ok       ok       ok  
-
-
-      ----------------------
-      Optimization converged
-      ----------------------
-
-
-  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
-  ---- ---------------- -------- -------- -------- -------- -------- --------
-@    7     -17.20457468  1.0D-06  0.00019  0.00009  0.00050  0.00122   1759.0
-                                     ok       ok       ok       ok  
+      ----------------------
+      Optimization converged
+      ----------------------
 
 
+  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
+  ---- ---------------- -------- -------- -------- -------- -------- --------
+@    5     -17.20437402 -7.2D-07  0.00037  0.00019  0.00051  0.00100    652.3
+                                     ok       ok       ok       ok  
 
+ 
+ 
                          Geometry "geometry" -> "geometry"
                          ---------------------------------
-
+ 
  Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
-
+ 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.00000791    -0.06874175     0.00000000
-    2 H                    1.0000    -0.75473872     0.47261817    -0.00000000
-    3 H                    1.0000     0.75474662     0.47262358    -0.00000000
-
+    1 O                    8.0000     0.00000462    -0.06649083    -0.00000000
+    2 H                    1.0000    -0.75586086     0.47149732     0.00000000
+    3 H                    1.0000     0.75585624     0.47149351     0.00000000
+ 
       Atomic Mass 
       ----------- 
-
+ 
       O                 15.994910
       H                  1.007825
+ 
 
-
- Effective nuclear repulsion energy (a.u.)       9.4662409087
+ Effective nuclear repulsion energy (a.u.)       9.4760888574
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0001045952     0.7470233194     0.0000000000
-
+     0.0000611346     0.7767987465    -0.0000000000
+ 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
        center one      |      center two      | atomic units |  angstroms
  ------------------------------------------------------------------------------
-    2 H                |   1 O                |     1.75520  |     0.92881
-    3 H                |   1 O                |     1.75524  |     0.92883
+    2 H                |   1 O                |     1.75324  |     0.92777
+    3 H                |   1 O                |     1.75321  |     0.92776
  ------------------------------------------------------------------------------
                          number of included internuclear distances:          2
  ==============================================================================
@@ -4647,7 +3805,7 @@ Time spent doing                        total          step       percent
  ------------------------------------------------------------------------------
         center 1       |       center 2       |       center 3       |  degrees
  ------------------------------------------------------------------------------
-    2 H                |   1 O                |   3 H                |   108.70
+    2 H                |   1 O                |   3 H                |   109.12
  ------------------------------------------------------------------------------
                             number of included internuclear angles:          1
  ==============================================================================
@@ -4655,13 +3813,13 @@ Time spent doing                        total          step       percent
 
 
 
- Task  times  cpu:     1099.2s     wall:     1099.2s
-
-
+ Task  times  cpu:      314.2s     wall:      343.6s
+ 
+ 
                                 NWChem Input Module
                                 -------------------
-
-
+ 
+ 
  Summary of allocated global arrays
 -----------------------------------
   No active global arrays
@@ -4677,7 +3835,7 @@ number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
 bytes total:             0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
 bytes remote:            0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
 Max memory consumed for GA by this process: 0 bytes
-
+ 
 MA_summarize_allocated_blocks: starting scan ...
 MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
 MA usage statistics:
@@ -4688,26 +3846,26 @@ MA usage statistics:
 	current number of blocks	         0	         0
 	maximum number of blocks	       281	        24
 	current total bytes		         0	         0
-	maximum total bytes		 329959432	 109801128
-	maximum total K-bytes		    329960	    109802
-	maximum total M-bytes		       330	       110
-
-
+	maximum total bytes		 220175816	  73202024
+	maximum total K-bytes		    220176	     73203
+	maximum total M-bytes		       221	        74
+ 
+ 
                                      CITATION
                                      --------
                 Please cite the following reference when publishing
                            results obtained with NWChem:
-
-          E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+ 
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
        T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
        V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
      J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
-        J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
       C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
-   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
-      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
        V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
-   B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
       S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
       A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
    D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
@@ -4716,14 +3874,14 @@ MA usage statistics:
    R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
    D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
             V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
-     Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
-        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
         A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
                                 and R. J. Harrison
                         "NWChem: Past, present, and future
                          J. Chem. Phys. 152, 184102 (2020)
                                doi:10.1063/5.0004997
-
+ 
                                       AUTHORS
                                       -------
      E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong,
@@ -4746,4 +3904,4 @@ MA usage statistics:
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
 
- Total times  cpu:     1759.0s     wall:     1759.0s
+ Total times  cpu:      601.0s     wall:      652.3s
diff --git a/QA/tests/pspw_sogga11-x_h2o/pspw_sogga11-x_h2o.nw b/QA/tests/pspw_sogga11-x_h2o/pspw_sogga11-x_h2o.nw
index d0254e6de7c..ab915bc7f56 100644
--- a/QA/tests/pspw_sogga11-x_h2o/pspw_sogga11-x_h2o.nw
+++ b/QA/tests/pspw_sogga11-x_h2o/pspw_sogga11-x_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_sogga11-x_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_sogga_h2o/pspw_sogga_h2o.nw b/QA/tests/pspw_sogga_h2o/pspw_sogga_h2o.nw
index 19d82ace195..898b1d49dcb 100644
--- a/QA/tests/pspw_sogga_h2o/pspw_sogga_h2o.nw
+++ b/QA/tests/pspw_sogga_h2o/pspw_sogga_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_sogga_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_tpss03_h2o/pspw_tpss03_h2o.nw b/QA/tests/pspw_tpss03_h2o/pspw_tpss03_h2o.nw
index 49252848ed3..dba6e041249 100644
--- a/QA/tests/pspw_tpss03_h2o/pspw_tpss03_h2o.nw
+++ b/QA/tests/pspw_tpss03_h2o/pspw_tpss03_h2o.nw
@@ -4,6 +4,7 @@ echo
 
 start pspw_tpss03_H2O1
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.nw b/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.nw
index f438a007c50..262a9ee0fea 100644
--- a/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.nw
+++ b/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.nw
@@ -6,6 +6,7 @@ start pspw_vs98_H2O1
 
 memory 1900 mb
 
+memory 1900 mb
 
 charge 0
 
diff --git a/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.out b/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.out
index 524f88610e9..49030295877 100644
--- a/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.out
+++ b/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.out
@@ -90,12 +90,12 @@ task pspw optimize ignore
 
     hostname        = we27962
     program         = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/bin/MACX64/nwchem
-    date            = Wed Apr  7 12:36:38 2021
+    date            = Thu Jul 15 12:20:35 2021
 
-    compiled        = Wed_Apr_07_11:37:12_2021
+    compiled        = Thu_Jul_15_11:01:01_2021
     source          = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem
     nwchem branch   = 7.0.0
-    nwchem revision = eca73c56
+    nwchem revision = dfb71044
     ga revision     = 5.8.0
     use scalapack   = T
     input           = /Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/QA/tests/pspw_vs98_h2o/pspw_vs98_h2o.nw
@@ -214,7 +214,7 @@ task pspw optimize ignore
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 12:36:38 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 12:20:35 2021  <<<
           ================ input data ========================
   library name resolved from: compiled reference
   NWCHEM_NWPW_LIBRARY set to: </Users/edo/builds/a4cGwnyq/0/edoapra/nwchem/src/nwpw/libraryps/>
@@ -237,7 +237,7 @@ task pspw optimize ignore
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -304,7 +304,7 @@ task pspw optimize ignore
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 12:36:40 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 12:20:38 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
      -  15 steepest descent iterations performed
@@ -317,7 +317,7 @@ task pspw optimize ignore
       50   -0.1651300537E+02   -0.25232E-06    0.46266E-06
       60   -0.1651300578E+02   -0.93573E-07    0.40690E-08
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 12:37:34 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 12:21:51 2021  <<<
 
 
 ==  Summary Of Results  ==
@@ -349,7 +349,7 @@ task pspw optimize ignore
 === Spin Contamination ===
 
  <Sexact^2> =    0.0000000000000000     
- <S^2>      =    8.8914582541121945E-007
+ <S^2>      =    8.8914582052623814E-007
 
 
 
@@ -375,40 +375,40 @@ mu   =  (   -0.0001,    0.5646,   -0.0003 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.179298E+01
-  main loop   :   0.542287E+02
-  epilogue    :   0.526280E-01
-  total       :   0.560743E+02
-  cputime/step:   0.347620E+00       (     156 evalulations,      53 linesearches)
+  prologue    :   0.306040E+01
+  main loop   :   0.722272E+02
+  epilogue    :   0.763480E-01
+  total       :   0.753639E+02
+  cputime/step:   0.462995E+00       (     156 evalulations,      53 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.560749E+02  0.359454E+00       100.0 %
-  i/o time                   :   0.151238E+01  0.969478E-02         2.7 %
-  FFTs                       :   0.318242E+02  0.204001E+00        56.8 %
-  dot products               :   0.170846E+00  0.109517E-02         0.3 %
-  geodesic                   :   0.246858E+00  0.158242E-02         0.4 %
-  ffm_dgemm                  :   0.639952E-01  0.410225E-03         0.1 %
-  fmf_dgemm                  :   0.135354E+00  0.867655E-03         0.2 %
-  mmm_dgemm                  :   0.337071E-02  0.216071E-04         0.0 %
-  m_diagonalize              :   0.273896E-02  0.175574E-04         0.0 %
-  exchange correlation       :   0.182046E+02  0.116696E+00        32.5 %
-  local pseudopotentials     :   0.647000E-03  0.414744E-05         0.0 %
-  non-local pseudopotentials :   0.162913E+00  0.104431E-02         0.3 %
-  hartree potentials         :   0.314540E-01  0.201628E-03         0.1 %
-  ion-ion interaction        :   0.329700E-02  0.211346E-04         0.0 %
-  structure factors          :   0.271984E-01  0.174349E-03         0.0 %
-  phase factors              :   0.160000E-04  0.102564E-06         0.0 %
-  masking and packing        :   0.313440E+01  0.200923E-01         5.6 %
-  queue fft                  :   0.503082E+01  0.322488E-01         9.0 %
-  queue fft (serial)         :   0.233251E+01  0.149520E-01         4.2 %
-  queue fft (message passing):   0.254976E+01  0.163446E-01         4.5 %
-  non-local psp FFM          :   0.999721E-01  0.640847E-03         0.2 %
-  non-local psp FMF          :   0.341790E-01  0.219096E-03         0.1 %
-  non-local psp FFM A        :   0.156416E-01  0.100267E-03         0.0 %
-  non-local psp FFM B        :   0.605440E-01  0.388103E-03         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 12:37:34 2021  <<<
+  total time                 :   0.753647E+02  0.483107E+00       100.0 %
+  i/o time                   :   0.258391E+01  0.165635E-01         3.4 %
+  FFTs                       :   0.424134E+02  0.271881E+00        56.3 %
+  dot products               :   0.209586E+00  0.134350E-02         0.3 %
+  geodesic                   :   0.313785E+00  0.201144E-02         0.4 %
+  ffm_dgemm                  :   0.850242E-01  0.545027E-03         0.1 %
+  fmf_dgemm                  :   0.175681E+00  0.112616E-02         0.2 %
+  mmm_dgemm                  :   0.343055E-02  0.219907E-04         0.0 %
+  m_diagonalize              :   0.353896E-02  0.226856E-04         0.0 %
+  exchange correlation       :   0.243469E+02  0.156070E+00        32.3 %
+  local pseudopotentials     :   0.110200E-02  0.706410E-05         0.0 %
+  non-local pseudopotentials :   0.196830E+00  0.126173E-02         0.3 %
+  hartree potentials         :   0.354170E-01  0.227032E-03         0.0 %
+  ion-ion interaction        :   0.398700E-02  0.255577E-04         0.0 %
+  structure factors          :   0.346375E-01  0.222035E-03         0.0 %
+  phase factors              :   0.220000E-04  0.141026E-06         0.0 %
+  masking and packing        :   0.411072E+01  0.263508E-01         5.5 %
+  queue fft                  :   0.632463E+01  0.405425E-01         8.4 %
+  queue fft (serial)         :   0.322672E+01  0.206841E-01         4.3 %
+  queue fft (message passing):   0.291864E+01  0.187092E-01         3.9 %
+  non-local psp FFM          :   0.119752E+00  0.767642E-03         0.2 %
+  non-local psp FMF          :   0.396640E-01  0.254256E-03         0.1 %
+  non-local psp FFM A        :   0.158806E-01  0.101799E-03         0.0 %
+  non-local psp FFM B        :   0.742540E-01  0.475987E-03         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 12:21:51 2021  <<<
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -424,7 +424,7 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 12:37:34 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 12:21:51 2021  <<<
           ================ input data ========================
  pseudopotential is not correctly formatted:O.vpp                                             
 
@@ -463,7 +463,7 @@ converting .... psi:    4 spin: 2
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -530,7 +530,7 @@ converting .... psi:    4 spin: 2
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 12:37:40 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 12:22:01 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
       10   -0.1706774643E+02   -0.44786E-03    0.69931E-01
@@ -539,7 +539,7 @@ converting .... psi:    4 spin: 2
       40   -0.1706925692E+02   -0.40126E-06    0.29289E-06
       50   -0.1706925816E+02   -0.80006E-07    0.32724E-08
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 12:40:11 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 12:25:04 2021  <<<
 
 
 ==  Summary Of Results  ==
@@ -571,7 +571,7 @@ converting .... psi:    4 spin: 2
 === Spin Contamination ===
 
  <Sexact^2> =    0.0000000000000000     
- <S^2>      =    4.4328309911634278E-009
+ <S^2>      =    4.4328216652900210E-009
 
 
 
@@ -597,40 +597,40 @@ mu   =  (   -0.0000,    0.6852,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.612914E+01
-  main loop   :   0.150979E+03
-  epilogue    :   0.175122E+00
-  total       :   0.157283E+03
-  cputime/step:   0.145172E+01       (     104 evalulations,      47 linesearches)
+  prologue    :   0.104859E+02
+  main loop   :   0.183232E+03
+  epilogue    :   0.166340E+00
+  total       :   0.193885E+03
+  cputime/step:   0.176185E+01       (     104 evalulations,      47 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.157284E+03  0.151234E+01       100.0 %
-  i/o time                   :   0.357534E+01  0.343783E-01         2.3 %
-  FFTs                       :   0.100738E+03  0.968638E+00        64.0 %
-  dot products               :   0.356590E+00  0.342875E-02         0.2 %
-  geodesic                   :   0.649572E+00  0.624588E-02         0.4 %
-  ffm_dgemm                  :   0.105986E+00  0.101910E-02         0.1 %
-  fmf_dgemm                  :   0.438826E+00  0.421948E-02         0.3 %
-  mmm_dgemm                  :   0.295400E-02  0.284038E-04         0.0 %
-  m_diagonalize              :   0.254997E-02  0.245190E-04         0.0 %
-  exchange correlation       :   0.428877E+02  0.412382E+00        27.3 %
-  local pseudopotentials     :   0.196700E-02  0.189135E-04         0.0 %
-  non-local pseudopotentials :   0.367190E+00  0.353067E-02         0.2 %
-  hartree potentials         :   0.592570E-01  0.569779E-03         0.0 %
-  ion-ion interaction        :   0.872100E-02  0.838558E-04         0.0 %
-  structure factors          :   0.536638E-01  0.515998E-03         0.0 %
-  phase factors              :   0.900000E-05  0.865385E-07         0.0 %
-  masking and packing        :   0.699520E+01  0.672616E-01         4.4 %
-  queue fft                  :   0.128969E+02  0.124009E+00         8.2 %
-  queue fft (serial)         :   0.714667E+01  0.687180E-01         4.5 %
-  queue fft (message passing):   0.540790E+01  0.519990E-01         3.4 %
-  non-local psp FFM          :   0.199143E+00  0.191484E-02         0.1 %
-  non-local psp FMF          :   0.103543E+00  0.995606E-03         0.1 %
-  non-local psp FFM A        :   0.356948E-01  0.343219E-03         0.0 %
-  non-local psp FFM B        :   0.121785E+00  0.117101E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 12:40:11 2021  <<<
+  total time                 :   0.193886E+03  0.186429E+01       100.0 %
+  i/o time                   :   0.596979E+01  0.574018E-01         3.1 %
+  FFTs                       :   0.117396E+03  0.112881E+01        60.5 %
+  dot products               :   0.419390E+00  0.403260E-02         0.2 %
+  geodesic                   :   0.753312E+00  0.724338E-02         0.4 %
+  ffm_dgemm                  :   0.118649E+00  0.114086E-02         0.1 %
+  fmf_dgemm                  :   0.509024E+00  0.489446E-02         0.3 %
+  mmm_dgemm                  :   0.250700E-02  0.241058E-04         0.0 %
+  m_diagonalize              :   0.298897E-02  0.287401E-04         0.0 %
+  exchange correlation       :   0.553581E+02  0.532290E+00        28.6 %
+  local pseudopotentials     :   0.266600E-02  0.256346E-04         0.0 %
+  non-local pseudopotentials :   0.435434E+00  0.418687E-02         0.2 %
+  hartree potentials         :   0.666690E-01  0.641048E-03         0.0 %
+  ion-ion interaction        :   0.942700E-02  0.906442E-04         0.0 %
+  structure factors          :   0.678947E-01  0.652834E-03         0.0 %
+  phase factors              :   0.160000E-04  0.153846E-06         0.0 %
+  masking and packing        :   0.819255E+01  0.787745E-01         4.2 %
+  queue fft                  :   0.164119E+02  0.157806E+00         8.5 %
+  queue fft (serial)         :   0.971142E+01  0.933790E-01         5.0 %
+  queue fft (message passing):   0.630629E+01  0.606374E-01         3.3 %
+  non-local psp FFM          :   0.234975E+00  0.225938E-02         0.1 %
+  non-local psp FMF          :   0.117005E+00  0.112505E-02         0.1 %
+  non-local psp FFM A        :   0.400198E-01  0.384806E-03         0.0 %
+  non-local psp FFM B        :   0.150929E+00  0.145124E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 12:25:05 2021  <<<
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -646,7 +646,7 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 12:40:11 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 12:25:05 2021  <<<
           ================ input data ========================
  pseudopotential is not correctly formatted:O.vpp                                             
 
@@ -685,7 +685,7 @@ converting .... psi:    4 spin: 2
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -752,7 +752,7 @@ converting .... psi:    4 spin: 2
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 12:40:19 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 12:25:18 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
       10   -0.1707543524E+02   -0.14744E-03    0.21151E-03
@@ -764,7 +764,7 @@ converting .... psi:    4 spin: 2
       70   -0.1707621279E+02   -0.30375E-06    0.47757E-07
       80   -0.1707621440E+02   -0.82779E-07    0.24333E-07
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 12:45:54 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 12:32:12 2021  <<<
 
 
 ==  Summary Of Results  ==
@@ -796,7 +796,7 @@ converting .... psi:    4 spin: 2
 === Spin Contamination ===
 
  <Sexact^2> =    0.0000000000000000     
- <S^2>      =    3.1443114778539893E-010
+ <S^2>      =    3.1441249603858523E-010
 
 
 
@@ -822,40 +822,40 @@ mu   =  (    0.0000,    0.6537,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.837082E+01
-  main loop   :   0.334991E+03
-  epilogue    :   0.162537E+00
-  total       :   0.343524E+03
-  cputime/step:   0.186106E+01       (     180 evalulations,      80 linesearches)
+  prologue    :   0.134600E+02
+  main loop   :   0.414099E+03
+  epilogue    :   0.234515E+00
+  total       :   0.427794E+03
+  cputime/step:   0.230055E+01       (     180 evalulations,      80 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.343525E+03  0.190847E+01       100.0 %
-  i/o time                   :   0.521858E+01  0.289921E-01         1.5 %
-  FFTs                       :   0.208480E+03  0.115822E+01        60.7 %
-  dot products               :   0.953690E+00  0.529828E-02         0.3 %
-  geodesic                   :   0.197366E+01  0.109648E-01         0.6 %
-  ffm_dgemm                  :   0.296440E+00  0.164689E-02         0.1 %
-  fmf_dgemm                  :   0.146677E+01  0.814872E-02         0.4 %
-  mmm_dgemm                  :   0.573500E-02  0.318611E-04         0.0 %
-  m_diagonalize              :   0.432894E-02  0.240497E-04         0.0 %
-  exchange correlation       :   0.963634E+02  0.535352E+00        28.1 %
-  local pseudopotentials     :   0.413800E-02  0.229889E-04         0.0 %
-  non-local pseudopotentials :   0.115721E+01  0.642894E-02         0.3 %
-  hartree potentials         :   0.179164E+00  0.995356E-03         0.1 %
-  ion-ion interaction        :   0.247130E-01  0.137294E-03         0.0 %
-  structure factors          :   0.177369E+00  0.985381E-03         0.1 %
-  phase factors              :   0.110000E-04  0.611111E-07         0.0 %
-  masking and packing        :   0.202042E+02  0.112246E+00         5.9 %
-  queue fft                  :   0.290596E+02  0.161442E+00         8.5 %
-  queue fft (serial)         :   0.126584E+02  0.703245E-01         3.7 %
-  queue fft (message passing):   0.155132E+02  0.861843E-01         4.5 %
-  non-local psp FFM          :   0.549449E+00  0.305250E-02         0.2 %
-  non-local psp FMF          :   0.397746E+00  0.220970E-02         0.1 %
-  non-local psp FFM A        :   0.955396E-01  0.530776E-03         0.0 %
-  non-local psp FFM B        :   0.359072E+00  0.199484E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 12:45:55 2021  <<<
+  total time                 :   0.427795E+03  0.237664E+01       100.0 %
+  i/o time                   :   0.881641E+01  0.489801E-01         2.1 %
+  FFTs                       :   0.246730E+03  0.137072E+01        57.7 %
+  dot products               :   0.120861E+01  0.671448E-02         0.3 %
+  geodesic                   :   0.226558E+01  0.125866E-01         0.5 %
+  ffm_dgemm                  :   0.364529E+00  0.202516E-02         0.1 %
+  fmf_dgemm                  :   0.167482E+01  0.930453E-02         0.4 %
+  mmm_dgemm                  :   0.498100E-02  0.276722E-04         0.0 %
+  m_diagonalize              :   0.565297E-02  0.314054E-04         0.0 %
+  exchange correlation       :   0.132215E+03  0.734527E+00        30.9 %
+  local pseudopotentials     :   0.528600E-02  0.293667E-04         0.0 %
+  non-local pseudopotentials :   0.140819E+01  0.782328E-02         0.3 %
+  hartree potentials         :   0.205947E+00  0.114415E-02         0.0 %
+  ion-ion interaction        :   0.297190E-01  0.165106E-03         0.0 %
+  structure factors          :   0.215886E+00  0.119936E-02         0.1 %
+  phase factors              :   0.180000E-04  0.100000E-06         0.0 %
+  masking and packing        :   0.234219E+02  0.130122E+00         5.5 %
+  queue fft                  :   0.361077E+02  0.200598E+00         8.4 %
+  queue fft (serial)         :   0.173848E+02  0.965820E-01         4.1 %
+  queue fft (message passing):   0.176898E+02  0.982766E-01         4.1 %
+  non-local psp FFM          :   0.730660E+00  0.405922E-02         0.2 %
+  non-local psp FMF          :   0.429694E+00  0.238719E-02         0.1 %
+  non-local psp FFM A        :   0.116827E+00  0.649037E-03         0.0 %
+  non-local psp FFM B        :   0.476713E+00  0.264841E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 12:32:12 2021  <<<
           ****************************************************
           *                                                  *
           *               NWPW PSPW Calculation              *
@@ -871,7 +871,7 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 12:45:55 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 12:32:12 2021  <<<
           ================ input data ========================
  pseudopotential is not correctly formatted:O.vpp                                             
 
@@ -910,7 +910,7 @@ converting .... psi:    4 spin: 2
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -977,7 +977,7 @@ converting .... psi:    4 spin: 2
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 12:46:10 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 12:32:33 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
       10   -0.1708743847E+02   -0.80371E-05    0.29456E-03
@@ -986,7 +986,7 @@ converting .... psi:    4 spin: 2
       40   -0.1708748105E+02   -0.11544E-06    0.30002E-07
       50   -0.1708748114E+02   -0.93132E-07    0.17243E-09
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 12:51:16 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 12:39:00 2021  <<<
 
 
 ==  Summary Of Results  ==
@@ -1018,7 +1018,7 @@ converting .... psi:    4 spin: 2
 === Spin Contamination ===
 
  <Sexact^2> =    0.0000000000000000     
- <S^2>      =    9.3276497636907152E-011
+ <S^2>      =    9.3281382618215503E-011
 
 
 
@@ -1044,42 +1044,42 @@ mu   =  (    0.0000,    0.6554,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.150822E+02
-  main loop   :   0.306091E+03
-  epilogue    :   0.378520E+00
-  total       :   0.321551E+03
-  cputime/step:   0.322201E+01       (      95 evalulations,      41 linesearches)
+  prologue    :   0.207793E+02
+  main loop   :   0.386529E+03
+  epilogue    :   0.406339E+00
+  total       :   0.407714E+03
+  cputime/step:   0.406872E+01       (      95 evalulations,      41 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.321552E+03  0.338476E+01       100.0 %
-  i/o time                   :   0.119852E+02  0.126160E+00         3.7 %
-  FFTs                       :   0.189146E+03  0.199102E+01        58.8 %
-  dot products               :   0.756915E+00  0.796752E-02         0.2 %
-  geodesic                   :   0.163614E+01  0.172225E-01         0.5 %
-  ffm_dgemm                  :   0.239002E+00  0.251581E-02         0.1 %
-  fmf_dgemm                  :   0.127223E+01  0.133919E-01         0.4 %
-  mmm_dgemm                  :   0.329600E-02  0.346947E-04         0.0 %
-  m_diagonalize              :   0.242297E-02  0.255050E-04         0.0 %
-  exchange correlation       :   0.915795E+02  0.963995E+00        28.5 %
-  local pseudopotentials     :   0.862600E-02  0.908000E-04         0.0 %
-  non-local pseudopotentials :   0.989957E+00  0.104206E-01         0.3 %
-  hartree potentials         :   0.146597E+00  0.154313E-02         0.0 %
-  ion-ion interaction        :   0.234910E-01  0.247274E-03         0.0 %
-  structure factors          :   0.151006E+00  0.158954E-02         0.0 %
-  phase factors              :   0.160000E-04  0.168421E-06         0.0 %
-  masking and packing        :   0.186773E+02  0.196603E+00         5.8 %
-  queue fft                  :   0.272639E+02  0.286988E+00         8.5 %
-  queue fft (serial)         :   0.118398E+02  0.124630E+00         3.7 %
-  queue fft (message passing):   0.146343E+02  0.154046E+00         4.6 %
-  non-local psp FFM          :   0.472286E+00  0.497143E-02         0.1 %
-  non-local psp FMF          :   0.333007E+00  0.350534E-02         0.1 %
-  non-local psp FFM A        :   0.951548E-01  0.100163E-02         0.0 %
-  non-local psp FFM B        :   0.294190E+00  0.309674E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 12:51:16 2021  <<<
-
- Task  times  cpu:      878.4s     wall:      878.4s
+  total time                 :   0.407715E+03  0.429174E+01       100.0 %
+  i/o time                   :   0.154035E+02  0.162142E+00         3.8 %
+  FFTs                       :   0.235588E+03  0.247988E+01        57.8 %
+  dot products               :   0.940822E+00  0.990339E-02         0.2 %
+  geodesic                   :   0.182509E+01  0.192115E-01         0.4 %
+  ffm_dgemm                  :   0.277307E+00  0.291902E-02         0.1 %
+  fmf_dgemm                  :   0.141711E+01  0.149169E-01         0.3 %
+  mmm_dgemm                  :   0.271400E-02  0.285684E-04         0.0 %
+  m_diagonalize              :   0.267898E-02  0.281998E-04         0.0 %
+  exchange correlation       :   0.119415E+03  0.125700E+01        29.3 %
+  local pseudopotentials     :   0.881000E-02  0.927368E-04         0.0 %
+  non-local pseudopotentials :   0.115802E+01  0.121897E-01         0.3 %
+  hartree potentials         :   0.167020E+00  0.175811E-02         0.0 %
+  ion-ion interaction        :   0.276410E-01  0.290958E-03         0.0 %
+  structure factors          :   0.176300E+00  0.185579E-02         0.0 %
+  phase factors              :   0.170000E-04  0.178947E-06         0.0 %
+  masking and packing        :   0.219030E+02  0.230558E+00         5.4 %
+  queue fft                  :   0.328572E+02  0.345865E+00         8.1 %
+  queue fft (serial)         :   0.157490E+02  0.165779E+00         3.9 %
+  queue fft (message passing):   0.162084E+02  0.170614E+00         4.0 %
+  non-local psp FFM          :   0.594444E+00  0.625731E-02         0.1 %
+  non-local psp FMF          :   0.355137E+00  0.373828E-02         0.1 %
+  non-local psp FFM A        :   0.109231E+00  0.114980E-02         0.0 %
+  non-local psp FFM B        :   0.385928E+00  0.406240E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 12:39:00 2021  <<<
+
+ Task  times  cpu:     1104.8s     wall:     1104.8s
 
 
                                 NWChem Input Module
@@ -1101,7 +1101,7 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 12:51:16 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 12:39:00 2021  <<<
           ================ input data ========================
  wavefunction adjust, new psi:pspw_vs98_H2O1.movecs                             
  -   spin, nalpha, nbeta:                    1                    4                    0
@@ -1110,7 +1110,7 @@ Time spent doing                        total          step       percent
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -1177,13 +1177,13 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 12:51:20 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 12:39:06 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
      -  15 steepest descent iterations performed
       10   -0.1708748135E+02   -0.66045E-07    0.53478E-07
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 12:52:20 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 12:40:20 2021  <<<
 
 
 ==  Summary Of Results  ==
@@ -1241,42 +1241,42 @@ mu   =  (   -0.0000,    0.6555,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.335399E+01
-  main loop   :   0.600589E+02
-  epilogue    :   0.167765E+00
-  total       :   0.635807E+02
-  cputime/step:   0.166830E+01       (      36 evalulations,       7 linesearches)
+  prologue    :   0.538428E+01
+  main loop   :   0.747890E+02
+  epilogue    :   0.199875E+00
+  total       :   0.803732E+02
+  cputime/step:   0.207747E+01       (      36 evalulations,       7 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.635812E+02  0.176614E+01       100.0 %
-  i/o time                   :   0.382396E+00  0.106221E-01         0.6 %
-  FFTs                       :   0.363016E+02  0.100838E+01        57.1 %
-  dot products               :   0.122079E+00  0.339108E-02         0.2 %
-  geodesic                   :   0.163504E+00  0.454178E-02         0.3 %
-  ffm_dgemm                  :   0.554150E-01  0.153931E-02         0.1 %
-  fmf_dgemm                  :   0.131387E+00  0.364964E-02         0.2 %
-  mmm_dgemm                  :   0.660962E-03  0.183601E-04         0.0 %
-  m_diagonalize              :   0.457992E-03  0.127220E-04         0.0 %
-  exchange correlation       :   0.185058E+02  0.514050E+00        29.1 %
-  local pseudopotentials     :   0.652600E-02  0.181278E-03         0.0 %
-  non-local pseudopotentials :   0.259031E+00  0.719531E-02         0.4 %
-  hartree potentials         :   0.444270E-01  0.123408E-02         0.1 %
-  ion-ion interaction        :   0.456600E-02  0.126833E-03         0.0 %
-  structure factors          :   0.546649E-01  0.151847E-02         0.1 %
-  phase factors              :   0.310000E-04  0.861111E-06         0.0 %
-  masking and packing        :   0.370043E+01  0.102790E+00         5.8 %
-  queue fft                  :   0.522647E+01  0.145180E+00         8.2 %
-  queue fft (serial)         :   0.221066E+01  0.614073E-01         3.5 %
-  queue fft (message passing):   0.285423E+01  0.792841E-01         4.5 %
-  non-local psp FFM          :   0.126891E+00  0.352475E-02         0.2 %
-  non-local psp FMF          :   0.655920E-01  0.182200E-02         0.1 %
-  non-local psp FFM A        :   0.358479E-01  0.995776E-03         0.1 %
-  non-local psp FFM B        :   0.620060E-01  0.172239E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 12:52:20 2021  <<<
-
- Task  times  cpu:       63.6s     wall:       63.6s
+  total time                 :   0.803739E+02  0.223261E+01       100.0 %
+  i/o time                   :   0.415102E+00  0.115306E-01         0.5 %
+  FFTs                       :   0.436376E+02  0.121216E+01        54.3 %
+  dot products               :   0.150336E+00  0.417600E-02         0.2 %
+  geodesic                   :   0.175656E+00  0.487933E-02         0.2 %
+  ffm_dgemm                  :   0.697880E-01  0.193856E-02         0.1 %
+  fmf_dgemm                  :   0.146703E+00  0.407508E-02         0.2 %
+  mmm_dgemm                  :   0.650930E-03  0.180814E-04         0.0 %
+  m_diagonalize              :   0.418997E-03  0.116388E-04         0.0 %
+  exchange correlation       :   0.250835E+02  0.696763E+00        31.2 %
+  local pseudopotentials     :   0.752700E-02  0.209083E-03         0.0 %
+  non-local pseudopotentials :   0.306770E+00  0.852139E-02         0.4 %
+  hartree potentials         :   0.504070E-01  0.140019E-02         0.1 %
+  ion-ion interaction        :   0.535000E-02  0.148611E-03         0.0 %
+  structure factors          :   0.655659E-01  0.182128E-02         0.1 %
+  phase factors              :   0.160000E-04  0.444444E-06         0.0 %
+  masking and packing        :   0.421912E+01  0.117198E+00         5.2 %
+  queue fft                  :   0.626288E+01  0.173969E+00         7.8 %
+  queue fft (serial)         :   0.298276E+01  0.828546E-01         3.7 %
+  queue fft (message passing):   0.309549E+01  0.859859E-01         3.9 %
+  non-local psp FFM          :   0.156826E+00  0.435628E-02         0.2 %
+  non-local psp FMF          :   0.726500E-01  0.201806E-02         0.1 %
+  non-local psp FFM A        :   0.412399E-01  0.114555E-02         0.1 %
+  non-local psp FFM B        :   0.810140E-01  0.225039E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 12:40:21 2021  <<<
+
+ Task  times  cpu:       80.4s     wall:       80.4s
 
 
                                 NWChem Input Module
@@ -1369,14 +1369,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 12:52:20 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 12:40:21 2021  <<<
           ================ input data ========================
 
  input psi filename:./pspw_vs98_H2O1.movecs
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -1443,12 +1443,12 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 12:52:23 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 12:40:25 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1708748137E+02   -0.28198E-07    0.58769E-11
+      10   -0.1708748137E+02   -0.28199E-07    0.58770E-11
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 12:52:35 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 12:40:42 2021  <<<
 
 
 ==  Summary Of Results  ==
@@ -1506,7 +1506,7 @@ Translation force removed: (    0.00000    0.00777    0.00000)
         1 O    (    0.000000    0.001699   -0.000000 )
         2 H    (    0.023300   -0.006795    0.000000 )
         3 H    (   -0.023300   -0.006795    0.000000 )
-        C.O.M. (    0.000000   -0.000000    0.000000 )
+        C.O.M. (    0.000000    0.000000    0.000000 )
           ===============================================
           |F|       =   0.343652E-01
           |F|/nion  =   0.114551E-01
@@ -1523,44 +1523,44 @@ Translation force removed: (    0.00000    0.00777    0.00000)
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.278525E+01
-  main loop   :   0.123967E+02
-  epilogue    :   0.138745E+00
-  total       :   0.153207E+02
-  cputime/step:   0.154958E+01       (       8 evalulations,       1 linesearches)
+  prologue    :   0.474912E+01
+  main loop   :   0.167954E+02
+  epilogue    :   0.173890E+00
+  total       :   0.217184E+02
+  cputime/step:   0.209943E+01       (       8 evalulations,       1 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.153212E+02  0.191515E+01       100.0 %
-  i/o time                   :   0.297371E+00  0.371714E-01         1.9 %
-  FFTs                       :   0.754563E+01  0.943203E+00        49.2 %
-  dot products               :   0.347659E-01  0.434574E-02         0.2 %
-  geodesic                   :   0.315550E-01  0.394438E-02         0.2 %
-  ffm_dgemm                  :   0.287100E-02  0.358875E-03         0.0 %
-  fmf_dgemm                  :   0.255520E-01  0.319400E-02         0.2 %
-  mmm_dgemm                  :   0.136000E-03  0.170000E-04         0.0 %
-  m_diagonalize              :   0.829980E-04  0.103748E-04         0.0 %
-  exchange correlation       :   0.369628E+01  0.462036E+00        24.1 %
-  local pseudopotentials     :   0.143880E-01  0.179850E-02         0.1 %
-  non-local pseudopotentials :   0.681900E-01  0.852375E-02         0.4 %
-  hartree potentials         :   0.140910E-01  0.176137E-02         0.1 %
-  ion-ion interaction        :   0.139980E-01  0.174975E-02         0.1 %
-  structure factors          :   0.214470E-01  0.268087E-02         0.1 %
-  phase factors              :   0.140000E-04  0.175000E-05         0.0 %
-  masking and packing        :   0.823315E+00  0.102914E+00         5.4 %
-  queue fft                  :   0.107960E+01  0.134950E+00         7.0 %
-  queue fft (serial)         :   0.439553E+00  0.549441E-01         2.9 %
-  queue fft (message passing):   0.605459E+00  0.756824E-01         4.0 %
-  non-local psp FFM          :   0.265320E-01  0.331650E-02         0.2 %
-  non-local psp FMF          :   0.147890E-01  0.184863E-02         0.1 %
-  non-local psp FFM A        :   0.776899E-02  0.971123E-03         0.1 %
-  non-local psp FFM B        :   0.129770E-01  0.162213E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 12:52:35 2021  <<<
+  total time                 :   0.217192E+02  0.271490E+01       100.0 %
+  i/o time                   :   0.389558E+00  0.486947E-01         1.8 %
+  FFTs                       :   0.970385E+01  0.121298E+01        44.7 %
+  dot products               :   0.476889E-01  0.596111E-02         0.2 %
+  geodesic                   :   0.368990E-01  0.461237E-02         0.2 %
+  ffm_dgemm                  :   0.344400E-02  0.430500E-03         0.0 %
+  fmf_dgemm                  :   0.306870E-01  0.383587E-02         0.1 %
+  mmm_dgemm                  :   0.920000E-04  0.115000E-04         0.0 %
+  m_diagonalize              :   0.107999E-03  0.134999E-04         0.0 %
+  exchange correlation       :   0.561538E+01  0.701923E+00        25.9 %
+  local pseudopotentials     :   0.171020E-01  0.213775E-02         0.1 %
+  non-local pseudopotentials :   0.870390E-01  0.108799E-01         0.4 %
+  hartree potentials         :   0.165890E-01  0.207363E-02         0.1 %
+  ion-ion interaction        :   0.176040E-01  0.220050E-02         0.1 %
+  structure factors          :   0.270520E-01  0.338150E-02         0.1 %
+  phase factors              :   0.209990E-04  0.262488E-05         0.0 %
+  masking and packing        :   0.994070E+00  0.124259E+00         4.6 %
+  queue fft                  :   0.141055E+01  0.176318E+00         6.5 %
+  queue fft (serial)         :   0.676402E+00  0.845502E-01         3.1 %
+  queue fft (message passing):   0.692574E+00  0.865717E-01         3.2 %
+  non-local psp FFM          :   0.361170E-01  0.451463E-02         0.2 %
+  non-local psp FMF          :   0.160870E-01  0.201087E-02         0.1 %
+  non-local psp FFM A        :   0.922699E-02  0.115337E-02         0.0 %
+  non-local psp FFM B        :   0.179700E-01  0.224625E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 12:40:42 2021  <<<
 
 @ Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
 @ ---- ---------------- -------- -------- -------- -------- -------- --------
-@    0     -17.08748137  0.0D+00  0.02330  0.01146  0.00000  0.00000    957.4
+@    0     -17.08748137  0.0D+00  0.02330  0.01146  0.00000  0.00000   1206.9
                                                                     
 
           ****************************************************
@@ -1578,14 +1578,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 12:52:35 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 12:40:42 2021  <<<
           ================ input data ========================
 
  input psi filename:./pspw_vs98_H2O1.movecs
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -1652,7 +1652,7 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 12:52:38 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 12:40:47 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
       10   -0.1708745608E+02   -0.67804E-03    0.39082E-01
@@ -1660,13 +1660,13 @@ Time spent doing                        total          step       percent
       30   -0.1709029281E+02   -0.30647E-04    0.31343E-04
       40   -0.1709045789E+02   -0.10321E-04    0.34222E-05
       50   -0.1709051967E+02   -0.33453E-05    0.18134E-05
-      60   -0.1709055093E+02   -0.14338E-05    0.62260E-06
-      70   -0.1709056080E+02   -0.70102E-06    0.22678E-06
-      80   -0.1709056536E+02   -0.28492E-06    0.10168E-06
-      90   -0.1709056739E+02   -0.11460E-06    0.56315E-07
-     100   -0.1709056748E+02   -0.91839E-07    0.18818E-09
+      60   -0.1709055093E+02   -0.14338E-05    0.62261E-06
+      70   -0.1709056080E+02   -0.70100E-06    0.22678E-06
+      80   -0.1709056536E+02   -0.28491E-06    0.10168E-06
+      90   -0.1709056739E+02   -0.11497E-06    0.56467E-07
+     100   -0.1709056748E+02   -0.91694E-07    0.18905E-09
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 12:58:19 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 12:47:50 2021  <<<
 
 
 ==  Summary Of Results  ==
@@ -1674,23 +1674,23 @@ Time spent doing                        total          step       percent
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
  total     energy    :  -0.1709056748E+02 (   -0.56969E+01/ion)
- total orbital energy:  -0.3915811411E+01 (   -0.97895E+00/electron)
- hartree   energy    :   0.1687138806E+02 (    0.42178E+01/electron)
- exc-corr  energy    :  -0.4120111014E+01 (   -0.10300E+01/electron)
- ion-ion   energy    :   0.2451767722E+01 (    0.81726E+00/ion)
-
- kinetic (planewave) :   0.1231523855E+02 (    0.30788E+01/electron)
- V_local (planewave) :  -0.4340984957E+02 (   -0.10852E+02/electron)
- V_nl    (planewave) :  -0.1199001229E+01 (   -0.29975E+00/electron)
- V_Coul  (planewave) :   0.3374277612E+02 (    0.84357E+01/electron)
- V_xc.   (planewave) :  -0.5364975285E+01 (   -0.13412E+01/electron)
- Virial Coefficient  :  -0.1317964723E+01
+ total orbital energy:  -0.3915812105E+01 (   -0.97895E+00/electron)
+ hartree   energy    :   0.1687138733E+02 (    0.42178E+01/electron)
+ exc-corr  energy    :  -0.4120110864E+01 (   -0.10300E+01/electron)
+ ion-ion   energy    :   0.2451767721E+01 (    0.81726E+00/ion)
+
+ kinetic (planewave) :   0.1231523805E+02 (    0.30788E+01/electron)
+ V_local (planewave) :  -0.4340984838E+02 (   -0.10852E+02/electron)
+ V_nl    (planewave) :  -0.1199001331E+01 (   -0.29975E+00/electron)
+ V_Coul  (planewave) :   0.3374277466E+02 (    0.84357E+01/electron)
+ V_xc.   (planewave) :  -0.5364975096E+01 (   -0.13412E+01/electron)
+ Virial Coefficient  :  -0.1317964792E+01
 
  orbital energies:
-    -0.2496807E+00 (  -6.794eV)
-    -0.3318590E+00 (  -9.030eV)
-    -0.4595181E+00 ( -12.504eV)
-    -0.9168479E+00 ( -24.949eV)
+    -0.2496808E+00 (  -6.794eV)
+    -0.3318591E+00 (  -9.030eV)
+    -0.4595182E+00 ( -12.504eV)
+    -0.9168480E+00 ( -24.949eV)
 
  Total PSPW energy     :  -0.1709056748E+02
 
@@ -1724,40 +1724,40 @@ mu   =  (    0.0000,    0.7405,    0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.278554E+01
-  main loop   :   0.341386E+03
-  epilogue    :   0.136935E+00
-  total       :   0.344308E+03
-  cputime/step:   0.168170E+01       (     203 evalulations,      91 linesearches)
+  prologue    :   0.472860E+01
+  main loop   :   0.423009E+03
+  epilogue    :   0.194166E+00
+  total       :   0.427932E+03
+  cputime/step:   0.208379E+01       (     203 evalulations,      91 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.344309E+03  0.169610E+01       100.0 %
-  i/o time                   :   0.301331E+00  0.148439E-02         0.1 %
-  FFTs                       :   0.205108E+03  0.101038E+01        59.6 %
-  dot products               :   0.934431E+00  0.460311E-02         0.3 %
-  geodesic                   :   0.184201E+01  0.907395E-02         0.5 %
-  ffm_dgemm                  :   0.275500E+00  0.135714E-02         0.1 %
-  fmf_dgemm                  :   0.134065E+01  0.660420E-02         0.4 %
-  mmm_dgemm                  :   0.582200E-02  0.286798E-04         0.0 %
-  m_diagonalize              :   0.525694E-02  0.258963E-04         0.0 %
-  exchange correlation       :   0.105594E+03  0.520169E+00        30.7 %
-  local pseudopotentials     :   0.639100E-02  0.314828E-04         0.0 %
-  non-local pseudopotentials :   0.148147E+01  0.729790E-02         0.4 %
-  hartree potentials         :   0.308742E+00  0.152090E-02         0.1 %
-  ion-ion interaction        :   0.467350E-01  0.230222E-03         0.0 %
-  structure factors          :   0.308505E+00  0.151973E-02         0.1 %
-  phase factors              :   0.130000E-04  0.640394E-07         0.0 %
-  masking and packing        :   0.205484E+02  0.101223E+00         6.0 %
-  queue fft                  :   0.296272E+02  0.145947E+00         8.6 %
-  queue fft (serial)         :   0.126111E+02  0.621236E-01         3.7 %
-  queue fft (message passing):   0.161012E+02  0.793162E-01         4.7 %
-  non-local psp FFM          :   0.722496E+00  0.355909E-02         0.2 %
-  non-local psp FMF          :   0.374948E+00  0.184703E-02         0.1 %
-  non-local psp FFM A        :   0.200367E+00  0.987028E-03         0.1 %
-  non-local psp FFM B        :   0.357649E+00  0.176182E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 12:58:19 2021  <<<
+  total time                 :   0.427932E+03  0.210804E+01       100.0 %
+  i/o time                   :   0.407903E+00  0.200937E-02         0.1 %
+  FFTs                       :   0.245776E+03  0.121072E+01        57.4 %
+  dot products               :   0.113254E+01  0.557899E-02         0.3 %
+  geodesic                   :   0.203004E+01  0.100002E-01         0.5 %
+  ffm_dgemm                  :   0.300657E+00  0.148107E-02         0.1 %
+  fmf_dgemm                  :   0.150653E+01  0.742133E-02         0.4 %
+  mmm_dgemm                  :   0.461400E-02  0.227291E-04         0.0 %
+  m_diagonalize              :   0.499595E-02  0.246106E-04         0.0 %
+  exchange correlation       :   0.141224E+03  0.695686E+00        33.0 %
+  local pseudopotentials     :   0.770300E-02  0.379458E-04         0.0 %
+  non-local pseudopotentials :   0.176333E+01  0.868636E-02         0.4 %
+  hartree potentials         :   0.354984E+00  0.174869E-02         0.1 %
+  ion-ion interaction        :   0.577940E-01  0.284700E-03         0.0 %
+  structure factors          :   0.376010E+00  0.185226E-02         0.1 %
+  phase factors              :   0.190000E-04  0.935961E-07         0.0 %
+  masking and packing        :   0.235688E+02  0.116103E+00         5.5 %
+  queue fft                  :   0.352898E+02  0.173842E+00         8.2 %
+  queue fft (serial)         :   0.168367E+02  0.829393E-01         3.9 %
+  queue fft (message passing):   0.174088E+02  0.857576E-01         4.1 %
+  non-local psp FFM          :   0.907668E+00  0.447127E-02         0.2 %
+  non-local psp FMF          :   0.414054E+00  0.203967E-02         0.1 %
+  non-local psp FFM A        :   0.235412E+00  0.115966E-02         0.1 %
+  non-local psp FFM B        :   0.463533E+00  0.228341E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 12:47:50 2021  <<<
  Line search: 
      step= 1.00 grad=-5.6D-03 hess= 2.6D-03 energy=    -17.090567 mode=downhill
  new step= 1.10                   predicted energy=    -17.090595
@@ -1774,9 +1774,9 @@ Time spent doing                        total          step       percent
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.00000001    -0.12396213    -0.00000000
-    2 H                    1.0000    -0.72843289     0.50023106     0.00000000
-    3 H                    1.0000     0.72843289     0.50023107     0.00000000
+    1 O                    8.0000    -0.00000001    -0.12396214    -0.00000000
+    2 H                    1.0000    -0.72843286     0.50023107     0.00000000
+    3 H                    1.0000     0.72843287     0.50023107     0.00000000
 
       Atomic Mass 
       ----------- 
@@ -1785,13 +1785,13 @@ Time spent doing                        total          step       percent
       H                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)       9.1894057024
+ Effective nuclear repulsion energy (a.u.)       9.1894057107
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0000000778     0.0165636446    -0.0000000000
+    -0.0000000778     0.0165634291    -0.0000000000
 
           ****************************************************
           *                                                  *
@@ -1808,14 +1808,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 12:58:19 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 12:47:50 2021  <<<
           ================ input data ========================
 
  input psi filename:./pspw_vs98_H2O1.movecs
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -1882,16 +1882,16 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 12:58:22 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 12:47:55 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1709015256E+02   -0.32006E-04    0.35694E-03
-      20   -0.1709028022E+02   -0.43435E-05    0.86976E-05
-      30   -0.1709030192E+02   -0.94300E-06    0.15086E-05
-      40   -0.1709030745E+02   -0.30429E-06    0.25611E-06
-      50   -0.1709030909E+02   -0.93040E-07    0.26263E-07
+      10   -0.1709015291E+02   -0.31933E-04    0.35723E-03
+      20   -0.1709028046E+02   -0.42888E-05    0.87262E-05
+      30   -0.1709030195E+02   -0.94248E-06    0.14765E-05
+      40   -0.1709030745E+02   -0.30836E-06    0.25146E-06
+      50   -0.1709030909E+02   -0.91922E-07    0.26029E-07
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 13:01:30 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 12:51:49 2021  <<<
 
 
 ==  Summary Of Results  ==
@@ -1899,23 +1899,23 @@ Time spent doing                        total          step       percent
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
  total     energy    :  -0.1709030909E+02 (   -0.56968E+01/ion)
- total orbital energy:  -0.3919230316E+01 (   -0.97981E+00/electron)
- hartree   energy    :   0.1687145277E+02 (    0.42179E+01/electron)
- exc-corr  energy    :  -0.4120181610E+01 (   -0.10300E+01/electron)
- ion-ion   energy    :   0.2455521952E+01 (    0.81851E+00/ion)
-
- kinetic (planewave) :   0.1231156188E+02 (    0.30779E+01/electron)
- V_local (planewave) :  -0.4341285444E+02 (   -0.10853E+02/electron)
- V_nl    (planewave) :  -0.1195809639E+01 (   -0.29895E+00/electron)
- V_Coul  (planewave) :   0.3374290554E+02 (    0.84357E+01/electron)
- V_xc.   (planewave) :  -0.5365033650E+01 (   -0.13413E+01/electron)
- Virial Coefficient  :  -0.1318337377E+01
+ total orbital energy:  -0.3919233302E+01 (   -0.97981E+00/electron)
+ hartree   energy    :   0.1687144974E+02 (    0.42179E+01/electron)
+ exc-corr  energy    :  -0.4120181823E+01 (   -0.10300E+01/electron)
+ ion-ion   energy    :   0.2455521960E+01 (    0.81851E+00/ion)
+
+ kinetic (planewave) :   0.1231156119E+02 (    0.30779E+01/electron)
+ V_local (planewave) :  -0.4341285274E+02 (   -0.10853E+02/electron)
+ V_nl    (planewave) :  -0.1195807411E+01 (   -0.29895E+00/electron)
+ V_Coul  (planewave) :   0.3374289947E+02 (    0.84357E+01/electron)
+ V_xc.   (planewave) :  -0.5365033810E+01 (   -0.13413E+01/electron)
+ Virial Coefficient  :  -0.1318337637E+01
 
  orbital energies:
-    -0.2500974E+00 (  -6.806eV)
-    -0.3348786E+00 (  -9.113eV)
-    -0.4567920E+00 ( -12.430eV)
-    -0.9178472E+00 ( -24.976eV)
+    -0.2500979E+00 (  -6.806eV)
+    -0.3348792E+00 (  -9.113eV)
+    -0.4567921E+00 ( -12.430eV)
+    -0.9178476E+00 ( -24.976eV)
 
  Total PSPW energy     :  -0.1709030909E+02
 
@@ -1937,23 +1937,23 @@ ionic       (   -0.0000,    0.0606,    0.0000 )
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.7468,   -0.0000 ) au
-|mu| =     0.7468 au,       1.8980 Debye
+mu   =  (    0.0000,    0.7467,   -0.0000 ) au
+|mu| =     0.7467 au,       1.8979 Debye
 
 
-Translation force removed: (    0.00000    0.01080    0.00000)
+Translation force removed: (    0.00000    0.01081    0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 O    (    0.000000    0.005163    0.000001 )
-        2 H    (   -0.001791   -0.020645   -0.000003 )
-        3 H    (    0.001791   -0.020645   -0.000003 )
-        C.O.M. (    0.000000   -0.000000   -0.000000 )
+        1 O    (    0.000000    0.005165    0.000001 )
+        2 H    (   -0.001794   -0.020654   -0.000003 )
+        3 H    (    0.001794   -0.020654   -0.000003 )
+        C.O.M. (    0.000000   -0.000000    0.000000 )
           ===============================================
-          |F|       =   0.297574E-01
-          |F|/nion  =   0.991914E-02
-          max|Fatom|=   0.207226E-01 (   1.066eV/Angstrom)
+          |F|       =   0.297700E-01
+          |F|/nion  =   0.992332E-02
+          max|Fatom|=   0.207313E-01 (   1.066eV/Angstrom)
 
 
 
@@ -1966,44 +1966,44 @@ Translation force removed: (    0.00000    0.01080    0.00000)
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.279325E+01
-  main loop   :   0.187737E+03
-  epilogue    :   0.141475E+00
-  total       :   0.190672E+03
-  cputime/step:   0.167622E+01       (     112 evalulations,      50 linesearches)
+  prologue    :   0.479890E+01
+  main loop   :   0.234034E+03
+  epilogue    :   0.201136E+00
+  total       :   0.239034E+03
+  cputime/step:   0.208959E+01       (     112 evalulations,      50 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.190672E+03  0.170243E+01       100.0 %
-  i/o time                   :   0.300094E+00  0.267941E-02         0.2 %
-  FFTs                       :   0.112672E+03  0.100600E+01        59.1 %
-  dot products               :   0.533694E+00  0.476513E-02         0.3 %
-  geodesic                   :   0.100956E+01  0.901393E-02         0.5 %
-  ffm_dgemm                  :   0.152712E+00  0.136350E-02         0.1 %
-  fmf_dgemm                  :   0.734958E+00  0.656212E-02         0.4 %
-  mmm_dgemm                  :   0.322300E-02  0.287768E-04         0.0 %
-  m_diagonalize              :   0.288597E-02  0.257676E-04         0.0 %
-  exchange correlation       :   0.580631E+02  0.518420E+00        30.5 %
-  local pseudopotentials     :   0.144630E-01  0.129134E-03         0.0 %
-  non-local pseudopotentials :   0.835290E+00  0.745795E-02         0.4 %
-  hartree potentials         :   0.172439E+00  0.153963E-02         0.1 %
-  ion-ion interaction        :   0.328710E-01  0.293491E-03         0.0 %
-  structure factors          :   0.178197E+00  0.159104E-02         0.1 %
-  phase factors              :   0.120000E-04  0.107143E-06         0.0 %
-  masking and packing        :   0.113542E+02  0.101377E+00         6.0 %
-  queue fft                  :   0.163409E+02  0.145901E+00         8.6 %
-  queue fft (serial)         :   0.696062E+01  0.621484E-01         3.7 %
-  queue fft (message passing):   0.887988E+01  0.792846E-01         4.7 %
-  non-local psp FFM          :   0.403463E+00  0.360235E-02         0.2 %
-  non-local psp FMF          :   0.205977E+00  0.183908E-02         0.1 %
-  non-local psp FFM A        :   0.110475E+00  0.986382E-03         0.1 %
-  non-local psp FFM B        :   0.196242E+00  0.175216E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 13:01:30 2021  <<<
+  total time                 :   0.239034E+03  0.213423E+01       100.0 %
+  i/o time                   :   0.423219E+00  0.377874E-02         0.2 %
+  FFTs                       :   0.135650E+03  0.121116E+01        56.7 %
+  dot products               :   0.631431E+00  0.563778E-02         0.3 %
+  geodesic                   :   0.112489E+01  0.100437E-01         0.5 %
+  ffm_dgemm                  :   0.167121E+00  0.149215E-02         0.1 %
+  fmf_dgemm                  :   0.835300E+00  0.745803E-02         0.3 %
+  mmm_dgemm                  :   0.255000E-02  0.227679E-04         0.0 %
+  m_diagonalize              :   0.288397E-02  0.257497E-04         0.0 %
+  exchange correlation       :   0.784652E+02  0.700582E+00        32.8 %
+  local pseudopotentials     :   0.175990E-01  0.157134E-03         0.0 %
+  non-local pseudopotentials :   0.981433E+00  0.876279E-02         0.4 %
+  hartree potentials         :   0.198823E+00  0.177521E-02         0.1 %
+  ion-ion interaction        :   0.400000E-01  0.357143E-03         0.0 %
+  structure factors          :   0.213385E+00  0.190522E-02         0.1 %
+  phase factors              :   0.210000E-04  0.187500E-06         0.0 %
+  masking and packing        :   0.130165E+02  0.116219E+00         5.4 %
+  queue fft                  :   0.194707E+02  0.173846E+00         8.1 %
+  queue fft (serial)         :   0.928799E+01  0.829285E-01         3.9 %
+  queue fft (message passing):   0.960692E+01  0.857760E-01         4.0 %
+  non-local psp FFM          :   0.490370E+00  0.437830E-02         0.2 %
+  non-local psp FMF          :   0.230822E+00  0.206091E-02         0.1 %
+  non-local psp FFM A        :   0.127794E+00  0.114102E-02         0.1 %
+  non-local psp FFM B        :   0.253077E+00  0.225962E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 12:51:49 2021  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    1     -17.09030909 -2.8D-03  0.02065  0.00992  0.08905  0.15603   1492.4
+@    1     -17.09030909 -2.8D-03  0.02065  0.00992  0.08905  0.15603   1873.9
                                                                     
 
           ****************************************************
@@ -2021,14 +2021,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 13:01:30 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 12:51:49 2021  <<<
           ================ input data ========================
 
  input psi filename:./pspw_vs98_H2O1.movecs
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -2095,45 +2095,45 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 13:01:33 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 12:51:54 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1708833392E+02   -0.31696E-03    0.20273E-01
-      20   -0.1708974503E+02   -0.65682E-04    0.73331E-04
-      30   -0.1709002940E+02   -0.13963E-04    0.12018E-04
-      40   -0.1709009525E+02   -0.33347E-05    0.13551E-05
-      50   -0.1709011134E+02   -0.87983E-06    0.41876E-06
-      60   -0.1709011853E+02   -0.51089E-06    0.62148E-07
-      70   -0.1709012074E+02   -0.15263E-06    0.15312E-07
-      80   -0.1709012134E+02   -0.92920E-07    0.48083E-08
+      10   -0.1708833009E+02   -0.31931E-03    0.20284E-01
+      20   -0.1708973838E+02   -0.66322E-04    0.72924E-04
+      30   -0.1709002816E+02   -0.13697E-04    0.12689E-04
+      40   -0.1709009463E+02   -0.35445E-05    0.13662E-05
+      50   -0.1709011093E+02   -0.90419E-06    0.41081E-06
+      60   -0.1709011812E+02   -0.52321E-06    0.62139E-07
+      70   -0.1709012034E+02   -0.15508E-06    0.15094E-07
+      80   -0.1709012102E+02   -0.91639E-07    0.62338E-08
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 13:06:15 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 12:57:49 2021  <<<
 
 
 ==  Summary Of Results  ==
 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1709012134E+02 (   -0.56967E+01/ion)
- total orbital energy:  -0.3937172536E+01 (   -0.98429E+00/electron)
- hartree   energy    :   0.1697775062E+02 (    0.42444E+01/electron)
- exc-corr  energy    :  -0.4136920914E+01 (   -0.10342E+01/electron)
- ion-ion   energy    :   0.2574001865E+01 (    0.85800E+00/ion)
+ total     energy    :  -0.1709012102E+02 (   -0.56967E+01/ion)
+ total orbital energy:  -0.3937220647E+01 (   -0.98431E+00/electron)
+ hartree   energy    :   0.1697772186E+02 (    0.42444E+01/electron)
+ exc-corr  energy    :  -0.4136915644E+01 (   -0.10342E+01/electron)
+ ion-ion   energy    :   0.2574023564E+01 (    0.85801E+00/ion)
 
- kinetic (planewave) :   0.1240442732E+02 (    0.31011E+01/electron)
- V_local (planewave) :  -0.4367016675E+02 (   -0.10918E+02/electron)
- V_nl    (planewave) :  -0.1239213471E+01 (   -0.30980E+00/electron)
- V_Coul  (planewave) :   0.3395550123E+02 (    0.84889E+01/electron)
- V_xc.   (planewave) :  -0.5387720865E+01 (   -0.13469E+01/electron)
- Virial Coefficient  :  -0.1317400589E+01
+ kinetic (planewave) :   0.1240441659E+02 (    0.31011E+01/electron)
+ V_local (planewave) :  -0.4367016148E+02 (   -0.10918E+02/electron)
+ V_nl    (planewave) :  -0.1239205905E+01 (   -0.30980E+00/electron)
+ V_Coul  (planewave) :   0.3395544371E+02 (    0.84889E+01/electron)
+ V_xc.   (planewave) :  -0.5387713564E+01 (   -0.13469E+01/electron)
+ Virial Coefficient  :  -0.1317404742E+01
 
  orbital energies:
-    -0.2499146E+00 (  -6.801eV)
-    -0.3206986E+00 (  -8.727eV)
-    -0.4777912E+00 ( -13.001eV)
-    -0.9201818E+00 ( -25.040eV)
+    -0.2499208E+00 (  -6.801eV)
+    -0.3207029E+00 (  -8.727eV)
+    -0.4778002E+00 ( -13.002eV)
+    -0.9201864E+00 ( -25.040eV)
 
- Total PSPW energy     :  -0.1709012134E+02
+ Total PSPW energy     :  -0.1709012102E+02
 
 
 === Spin Contamination ===
@@ -2145,15 +2145,15 @@ Time spent doing                        total          step       percent
 
 == Center of Charge ==
 
-spin up     (    0.0000,    0.0207,    0.0000 )
-spin down   (    0.0000,    0.0207,    0.0000 )
-     total  (    0.0000,    0.0207,    0.0000 )
-ionic       (    0.0000,    0.1089,   -0.0000 )
+spin up     (    0.0000,    0.0207,   -0.0000 )
+spin down   (    0.0000,    0.0207,   -0.0000 )
+     total  (    0.0000,    0.0207,   -0.0000 )
+ionic       (    0.0000,    0.1089,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.7060,   -0.0000 ) au
+mu   =  (   -0.0000,    0.7060,    0.0000 ) au
 |mu| =     0.7060 au,       1.7943 Debye
 
  output psi filename:./pspw_vs98_H2O1.movecs
@@ -2165,40 +2165,40 @@ mu   =  (   -0.0000,    0.7060,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.279577E+01
-  main loop   :   0.281889E+03
-  epilogue    :   0.143197E+00
-  total       :   0.284828E+03
-  cputime/step:   0.168796E+01       (     167 evalulations,      75 linesearches)
+  prologue    :   0.474007E+01
+  main loop   :   0.355403E+03
+  epilogue    :   0.236758E+00
+  total       :   0.360380E+03
+  cputime/step:   0.210298E+01       (     169 evalulations,      76 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.284828E+03  0.170556E+01       100.0 %
-  i/o time                   :   0.300511E+00  0.179947E-02         0.1 %
-  FFTs                       :   0.169321E+03  0.101390E+01        59.4 %
-  dot products               :   0.763858E+00  0.457400E-02         0.3 %
-  geodesic                   :   0.151041E+01  0.904437E-02         0.5 %
-  ffm_dgemm                  :   0.224901E+00  0.134671E-02         0.1 %
-  fmf_dgemm                  :   0.110512E+01  0.661748E-02         0.4 %
-  mmm_dgemm                  :   0.487500E-02  0.291916E-04         0.0 %
-  m_diagonalize              :   0.428295E-02  0.256464E-04         0.0 %
-  exchange correlation       :   0.873598E+02  0.523112E+00        30.7 %
-  local pseudopotentials     :   0.643900E-02  0.385569E-04         0.0 %
-  non-local pseudopotentials :   0.121106E+01  0.725185E-02         0.4 %
-  hartree potentials         :   0.254753E+00  0.152547E-02         0.1 %
-  ion-ion interaction        :   0.379220E-01  0.227078E-03         0.0 %
-  structure factors          :   0.253061E+00  0.151533E-02         0.1 %
-  phase factors              :   0.140000E-04  0.838323E-07         0.0 %
-  masking and packing        :   0.169558E+02  0.101532E+00         6.0 %
-  queue fft                  :   0.244000E+02  0.146108E+00         8.6 %
-  queue fft (serial)         :   0.103822E+02  0.621688E-01         3.6 %
-  queue fft (message passing):   0.132693E+02  0.794566E-01         4.7 %
-  non-local psp FFM          :   0.589645E+00  0.353081E-02         0.2 %
-  non-local psp FMF          :   0.307706E+00  0.184255E-02         0.1 %
-  non-local psp FFM A        :   0.165700E+00  0.992214E-03         0.1 %
-  non-local psp FFM B        :   0.292422E+00  0.175103E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 13:06:15 2021  <<<
+  total time                 :   0.360381E+03  0.213243E+01       100.0 %
+  i/o time                   :   0.449327E+00  0.265874E-02         0.1 %
+  FFTs                       :   0.206748E+03  0.122336E+01        57.4 %
+  dot products               :   0.953752E+00  0.564350E-02         0.3 %
+  geodesic                   :   0.171009E+01  0.101189E-01         0.5 %
+  ffm_dgemm                  :   0.252798E+00  0.149585E-02         0.1 %
+  fmf_dgemm                  :   0.127104E+01  0.752093E-02         0.4 %
+  mmm_dgemm                  :   0.389500E-02  0.230473E-04         0.0 %
+  m_diagonalize              :   0.436296E-02  0.258163E-04         0.0 %
+  exchange correlation       :   0.118506E+03  0.701222E+00        32.9 %
+  local pseudopotentials     :   0.749200E-02  0.443314E-04         0.0 %
+  non-local pseudopotentials :   0.148712E+01  0.879951E-02         0.4 %
+  hartree potentials         :   0.297303E+00  0.175919E-02         0.1 %
+  ion-ion interaction        :   0.444120E-01  0.262793E-03         0.0 %
+  structure factors          :   0.319785E+00  0.189222E-02         0.1 %
+  phase factors              :   0.200000E-04  0.118343E-06         0.0 %
+  masking and packing        :   0.197942E+02  0.117125E+00         5.5 %
+  queue fft                  :   0.296447E+02  0.175412E+00         8.2 %
+  queue fft (serial)         :   0.142068E+02  0.840641E-01         3.9 %
+  queue fft (message passing):   0.145723E+02  0.862267E-01         4.0 %
+  non-local psp FFM          :   0.767936E+00  0.454400E-02         0.2 %
+  non-local psp FMF          :   0.347460E+00  0.205598E-02         0.1 %
+  non-local psp FFM A        :   0.197049E+00  0.116597E-02         0.1 %
+  non-local psp FFM B        :   0.387936E+00  0.229548E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 12:57:50 2021  <<<
  Line search: 
      step= 1.00 grad=-2.2D-03 hess= 2.4D-03 energy=    -17.090121 mode=bracket 
  new step= 0.46                   predicted energy=    -17.090807
@@ -2215,9 +2215,9 @@ Time spent doing                        total          step       percent
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.00000000    -0.10515968     0.00000000
-    2 H                    1.0000    -0.74005207     0.49082984    -0.00000000
-    3 H                    1.0000     0.74005207     0.49082984    -0.00000000
+    1 O                    8.0000    -0.00000000    -0.10515617     0.00000000
+    2 H                    1.0000    -0.74005467     0.49082808    -0.00000000
+    3 H                    1.0000     0.74005467     0.49082808    -0.00000000
 
       Atomic Mass 
       ----------- 
@@ -2226,13 +2226,13 @@ Time spent doing                        total          step       percent
       H                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)       9.2681074629
+ Effective nuclear repulsion energy (a.u.)       9.2681181692
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0000000368     0.2652840131    -0.0000000000
+    -0.0000000367     0.2653304553     0.0000000000
 
           ****************************************************
           *                                                  *
@@ -2249,14 +2249,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 13:06:15 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 12:57:50 2021  <<<
           ================ input data ========================
 
  input psi filename:./pspw_vs98_H2O1.movecs
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -2323,44 +2323,45 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 13:06:18 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 12:57:56 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1708969265E+02   -0.16737E-03    0.57153E-02
-      20   -0.1709049530E+02   -0.30005E-04    0.47275E-04
-      30   -0.1709064158E+02   -0.82306E-05    0.63929E-05
-      40   -0.1709068063E+02   -0.20830E-05    0.20850E-05
-      50   -0.1709069176E+02   -0.54905E-06    0.17973E-06
-      60   -0.1709069515E+02   -0.21033E-06    0.38108E-07
-      70   -0.1709069625E+02   -0.92567E-07    0.12181E-07
+      10   -0.1708970193E+02   -0.16259E-03    0.57292E-02
+      20   -0.1709051071E+02   -0.27164E-04    0.54037E-04
+      30   -0.1709063736E+02   -0.85915E-05    0.38584E-05
+      40   -0.1709067892E+02   -0.19817E-05    0.19323E-05
+      50   -0.1709069065E+02   -0.67325E-06    0.21644E-06
+      60   -0.1709069455E+02   -0.24790E-06    0.39048E-07
+      70   -0.1709069615E+02   -0.10007E-06    0.23901E-07
+      80   -0.1709069624E+02   -0.90235E-07    0.15698E-09
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 13:10:33 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:03:50 2021  <<<
 
 
 ==  Summary Of Results  ==
 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1709069625E+02 (   -0.56969E+01/ion)
- total orbital energy:  -0.3929933729E+01 (   -0.98248E+00/electron)
- hartree   energy    :   0.1692140982E+02 (    0.42304E+01/electron)
- exc-corr  energy    :  -0.4128099903E+01 (   -0.10320E+01/electron)
- ion-ion   energy    :   0.2512999759E+01 (    0.83767E+00/ion)
+ total     energy    :  -0.1709069624E+02 (   -0.56969E+01/ion)
+ total orbital energy:  -0.3929923255E+01 (   -0.98248E+00/electron)
+ hartree   energy    :   0.1692142831E+02 (    0.42304E+01/electron)
+ exc-corr  energy    :  -0.4128099767E+01 (   -0.10320E+01/electron)
+ ion-ion   energy    :   0.2513007463E+01 (    0.83767E+00/ion)
 
- kinetic (planewave) :   0.1235469010E+02 (    0.30887E+01/electron)
- V_local (planewave) :  -0.4353616761E+02 (   -0.10884E+02/electron)
- V_nl    (planewave) :  -0.1215528411E+01 (   -0.30388E+00/electron)
- V_Coul  (planewave) :   0.3384281965E+02 (    0.84607E+01/electron)
- V_xc.   (planewave) :  -0.5375747449E+01 (   -0.13439E+01/electron)
- Virial Coefficient  :  -0.1318092457E+01
+ kinetic (planewave) :   0.1235469470E+02 (    0.30887E+01/electron)
+ V_local (planewave) :  -0.4353619143E+02 (   -0.10884E+02/electron)
+ V_nl    (planewave) :  -0.1215535508E+01 (   -0.30388E+00/electron)
+ V_Coul  (planewave) :   0.3384285661E+02 (    0.84607E+01/electron)
+ V_xc.   (planewave) :  -0.5375747624E+01 (   -0.13439E+01/electron)
+ Virial Coefficient  :  -0.1318091491E+01
 
  orbital energies:
-    -0.2501008E+00 (  -6.806eV)
-    -0.3285249E+00 (  -8.940eV)
-    -0.4667450E+00 ( -12.701eV)
-    -0.9195961E+00 ( -25.024eV)
+    -0.2500980E+00 (  -6.806eV)
+    -0.3285178E+00 (  -8.939eV)
+    -0.4667479E+00 ( -12.701eV)
+    -0.9195979E+00 ( -25.024eV)
 
- Total PSPW energy     :  -0.1709069625E+02
+ Total PSPW energy     :  -0.1709069624E+02
 
 
 === Spin Contamination ===
@@ -2372,31 +2373,31 @@ Time spent doing                        total          step       percent
 
 == Center of Charge ==
 
-spin up     (   -0.0000,   -0.0082,    0.0000 )
-spin down   (   -0.0000,   -0.0082,    0.0000 )
-     total  (   -0.0000,   -0.0082,    0.0000 )
-ionic       (   -0.0000,    0.0828,   -0.0000 )
+spin up     (   -0.0000,   -0.0083,    0.0000 )
+spin down   (   -0.0000,   -0.0083,    0.0000 )
+     total  (   -0.0000,   -0.0083,    0.0000 )
+ionic       (   -0.0000,    0.0828,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.7287,   -0.0000 ) au
-|mu| =     0.7287 au,       1.8521 Debye
+mu   =  (    0.0000,    0.7288,   -0.0000 ) au
+|mu| =     0.7288 au,       1.8523 Debye
 
 
-Translation force removed: (    0.00000   -0.00766   -0.00000)
+Translation force removed: (    0.00000   -0.00790   -0.00001)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 O    (    0.000000   -0.001190   -0.000000 )
-        2 H    (   -0.002464    0.004758    0.000001 )
-        3 H    (    0.002464    0.004758    0.000001 )
-        C.O.M. (    0.000000    0.000000   -0.000000 )
+        1 O    (    0.000000   -0.001249   -0.000002 )
+        2 H    (   -0.002468    0.004993    0.000007 )
+        3 H    (    0.002468    0.004993    0.000007 )
+        C.O.M. (   -0.000000    0.000000   -0.000000 )
           ===============================================
-          |F|       =   0.767011E-02
-          |F|/nion  =   0.255670E-02
-          max|Fatom|=   0.535794E-02 (   0.276eV/Angstrom)
+          |F|       =   0.797441E-02
+          |F|/nion  =   0.265814E-02
+          max|Fatom|=   0.556923E-02 (   0.286eV/Angstrom)
 
 
 
@@ -2409,44 +2410,44 @@ Translation force removed: (    0.00000   -0.00766   -0.00000)
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.279467E+01
-  main loop   :   0.255196E+03
-  epilogue    :   0.139883E+00
-  total       :   0.258131E+03
-  cputime/step:   0.169004E+01       (     151 evalulations,      68 linesearches)
+  prologue    :   0.608180E+01
+  main loop   :   0.354292E+03
+  epilogue    :   0.210741E+00
+  total       :   0.360585E+03
+  cputime/step:   0.222825E+01       (     159 evalulations,      71 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.258131E+03  0.170948E+01       100.0 %
-  i/o time                   :   0.300106E+00  0.198746E-02         0.1 %
-  FFTs                       :   0.152974E+03  0.101307E+01        59.3 %
-  dot products               :   0.711783E+00  0.471379E-02         0.3 %
-  geodesic                   :   0.137458E+01  0.910317E-02         0.5 %
-  ffm_dgemm                  :   0.205260E+00  0.135934E-02         0.1 %
-  fmf_dgemm                  :   0.100070E+01  0.662717E-02         0.4 %
-  mmm_dgemm                  :   0.424200E-02  0.280927E-04         0.0 %
-  m_diagonalize              :   0.393896E-02  0.260858E-04         0.0 %
-  exchange correlation       :   0.792313E+02  0.524711E+00        30.7 %
-  local pseudopotentials     :   0.143350E-01  0.949338E-04         0.0 %
-  non-local pseudopotentials :   0.112021E+01  0.741858E-02         0.4 %
-  hartree potentials         :   0.231141E+00  0.153074E-02         0.1 %
-  ion-ion interaction        :   0.423410E-01  0.280404E-03         0.0 %
-  structure factors          :   0.235928E+00  0.156244E-02         0.1 %
-  phase factors              :   0.350000E-04  0.231788E-06         0.0 %
-  masking and packing        :   0.153437E+02  0.101614E+00         5.9 %
-  queue fft                  :   0.221737E+02  0.146846E+00         8.6 %
-  queue fft (serial)         :   0.946307E+01  0.626693E-01         3.7 %
-  queue fft (message passing):   0.120302E+02  0.796699E-01         4.7 %
-  non-local psp FFM          :   0.546880E+00  0.362172E-02         0.2 %
-  non-local psp FMF          :   0.278311E+00  0.184312E-02         0.1 %
-  non-local psp FFM A        :   0.150113E+00  0.994124E-03         0.1 %
-  non-local psp FFM B        :   0.262819E+00  0.174052E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 13:10:33 2021  <<<
+  total time                 :   0.360585E+03  0.226783E+01       100.0 %
+  i/o time                   :   0.528797E+00  0.332577E-02         0.1 %
+  FFTs                       :   0.207192E+03  0.130310E+01        57.5 %
+  dot products               :   0.101378E+01  0.637595E-02         0.3 %
+  geodesic                   :   0.168553E+01  0.106008E-01         0.5 %
+  ffm_dgemm                  :   0.266941E+00  0.167887E-02         0.1 %
+  fmf_dgemm                  :   0.123526E+01  0.776895E-02         0.3 %
+  mmm_dgemm                  :   0.392600E-02  0.246918E-04         0.0 %
+  m_diagonalize              :   0.427797E-02  0.269055E-04         0.0 %
+  exchange correlation       :   0.118311E+03  0.744094E+00        32.8 %
+  local pseudopotentials     :   0.182120E-01  0.114541E-03         0.0 %
+  non-local pseudopotentials :   0.150538E+01  0.946779E-02         0.4 %
+  hartree potentials         :   0.291743E+00  0.183486E-02         0.1 %
+  ion-ion interaction        :   0.599870E-01  0.377277E-03         0.0 %
+  structure factors          :   0.324934E+00  0.204361E-02         0.1 %
+  phase factors              :   0.240000E-04  0.150943E-06         0.0 %
+  masking and packing        :   0.197883E+02  0.124455E+00         5.5 %
+  queue fft                  :   0.294432E+02  0.185178E+00         8.2 %
+  queue fft (serial)         :   0.142670E+02  0.897295E-01         4.0 %
+  queue fft (message passing):   0.143589E+02  0.903076E-01         4.0 %
+  non-local psp FFM          :   0.792717E+00  0.498564E-02         0.2 %
+  non-local psp FMF          :   0.332328E+00  0.209011E-02         0.1 %
+  non-local psp FFM A        :   0.186504E+00  0.117298E-02         0.1 %
+  non-local psp FFM B        :   0.378991E+00  0.238359E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:03:50 2021  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    2     -17.09069625 -3.9D-04  0.00476  0.00256  0.01782  0.03553   2035.3
+@    2     -17.09069624 -3.9D-04  0.00499  0.00266  0.01782  0.03554   2594.9
                                                                     
 
           ****************************************************
@@ -2464,14 +2465,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 13:10:33 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 13:03:50 2021  <<<
           ================ input data ========================
 
  input psi filename:./pspw_vs98_H2O1.movecs
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -2538,41 +2539,41 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 13:10:36 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 13:03:55 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1709069820E+02   -0.49179E-05    0.49677E-04
-      20   -0.1709071531E+02   -0.61273E-06    0.10924E-05
-      30   -0.1709071855E+02   -0.15220E-06    0.11590E-06
-      40   -0.1709071901E+02   -0.97855E-07    0.68926E-08
+      10   -0.1709069530E+02   -0.57774E-05    0.53989E-04
+      20   -0.1709071506E+02   -0.77412E-06    0.12982E-05
+      30   -0.1709071875E+02   -0.17797E-06    0.14240E-06
+      40   -0.1709071938E+02   -0.94440E-07    0.11853E-07
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 13:12:51 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:06:44 2021  <<<
 
 
 ==  Summary Of Results  ==
 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1709071901E+02 (   -0.56969E+01/ion)
- total orbital energy:  -0.3921093053E+01 (   -0.98027E+00/electron)
- hartree   energy    :   0.1689705907E+02 (    0.42243E+01/electron)
- exc-corr  energy    :  -0.4124033351E+01 (   -0.10310E+01/electron)
- ion-ion   energy    :   0.2481118334E+01 (    0.82704E+00/ion)
+ total     energy    :  -0.1709071938E+02 (   -0.56969E+01/ion)
+ total orbital energy:  -0.3920989698E+01 (   -0.98025E+00/electron)
+ hartree   energy    :   0.1689671237E+02 (    0.42242E+01/electron)
+ exc-corr  energy    :  -0.4123979941E+01 (   -0.10310E+01/electron)
+ ion-ion   energy    :   0.2480686655E+01 (    0.82690E+00/ion)
 
- kinetic (planewave) :   0.1233780439E+02 (    0.30845E+01/electron)
- V_local (planewave) :  -0.4347296740E+02 (   -0.10868E+02/electron)
- V_nl    (planewave) :  -0.1209700051E+01 (   -0.30243E+00/electron)
- V_Coul  (planewave) :   0.3379411814E+02 (    0.84485E+01/electron)
- V_xc.   (planewave) :  -0.5370348134E+01 (   -0.13426E+01/electron)
- Virial Coefficient  :  -0.1317811251E+01
+ kinetic (planewave) :   0.1233748765E+02 (    0.30844E+01/electron)
+ V_local (planewave) :  -0.4347209056E+02 (   -0.10868E+02/electron)
+ V_nl    (planewave) :  -0.1209535561E+01 (   -0.30238E+00/electron)
+ V_Coul  (planewave) :   0.3379342474E+02 (    0.84484E+01/electron)
+ V_xc.   (planewave) :  -0.5370275970E+01 (   -0.13426E+01/electron)
+ Virial Coefficient  :  -0.1317811033E+01
 
  orbital energies:
-    -0.2496535E+00 (  -6.793eV)
-    -0.3280226E+00 (  -8.926eV)
-    -0.4652427E+00 ( -12.660eV)
-    -0.9176277E+00 ( -24.970eV)
+    -0.2496459E+00 (  -6.793eV)
+    -0.3280818E+00 (  -8.928eV)
+    -0.4651554E+00 ( -12.658eV)
+    -0.9176118E+00 ( -24.970eV)
 
- Total PSPW energy     :  -0.1709071901E+02
+ Total PSPW energy     :  -0.1709071938E+02
 
 
 === Spin Contamination ===
@@ -2584,10 +2585,10 @@ Time spent doing                        total          step       percent
 
 == Center of Charge ==
 
-spin up     (    0.0000,   -0.0103,    0.0000 )
-spin down   (    0.0000,   -0.0103,    0.0000 )
-     total  (    0.0000,   -0.0103,    0.0000 )
-ionic       (    0.0000,    0.0810,   -0.0000 )
+spin up     (    0.0000,   -0.0105,    0.0000 )
+spin down   (    0.0000,   -0.0105,    0.0000 )
+     total  (    0.0000,   -0.0105,    0.0000 )
+ionic       (    0.0000,    0.0808,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
@@ -2604,43 +2605,43 @@ mu   =  (   -0.0000,    0.7303,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.279848E+01
-  main loop   :   0.134874E+03
-  epilogue    :   0.260692E+00
-  total       :   0.137933E+03
-  cputime/step:   0.170727E+01       (      79 evalulations,      34 linesearches)
+  prologue    :   0.477702E+01
+  main loop   :   0.168810E+03
+  epilogue    :   0.197451E+00
+  total       :   0.173785E+03
+  cputime/step:   0.208408E+01       (      81 evalulations,      35 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.137934E+03  0.174600E+01       100.0 %
-  i/o time                   :   0.420889E+00  0.532771E-02         0.3 %
-  FFTs                       :   0.812897E+02  0.102898E+01        58.9 %
-  dot products               :   0.384550E+00  0.486773E-02         0.3 %
-  geodesic                   :   0.694926E+00  0.879653E-02         0.5 %
-  ffm_dgemm                  :   0.103368E+00  0.130846E-02         0.1 %
-  fmf_dgemm                  :   0.505180E+00  0.639468E-02         0.4 %
-  mmm_dgemm                  :   0.231800E-02  0.293418E-04         0.0 %
-  m_diagonalize              :   0.200598E-02  0.253921E-04         0.0 %
-  exchange correlation       :   0.414171E+02  0.524267E+00        30.0 %
-  local pseudopotentials     :   0.630900E-02  0.798608E-04         0.0 %
-  non-local pseudopotentials :   0.594826E+00  0.752944E-02         0.4 %
-  hartree potentials         :   0.120739E+00  0.152834E-02         0.1 %
-  ion-ion interaction        :   0.190760E-01  0.241468E-03         0.0 %
-  structure factors          :   0.123156E+00  0.155893E-02         0.1 %
-  phase factors              :   0.120000E-04  0.151899E-06         0.0 %
-  masking and packing        :   0.826891E+01  0.104670E+00         6.0 %
-  queue fft                  :   0.117491E+02  0.148723E+00         8.5 %
-  queue fft (serial)         :   0.498409E+01  0.630898E-01         3.6 %
-  queue fft (message passing):   0.640978E+01  0.811365E-01         4.6 %
-  non-local psp FFM          :   0.294731E+00  0.373077E-02         0.2 %
-  non-local psp FMF          :   0.146075E+00  0.184905E-02         0.1 %
-  non-local psp FFM A        :   0.773929E-01  0.979656E-03         0.1 %
-  non-local psp FFM B        :   0.140896E+00  0.178349E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 13:12:51 2021  <<<
+  total time                 :   0.173786E+03  0.214550E+01       100.0 %
+  i/o time                   :   0.429746E+00  0.530551E-02         0.2 %
+  FFTs                       :   0.980569E+02  0.121058E+01        56.4 %
+  dot products               :   0.439300E+00  0.542346E-02         0.3 %
+  geodesic                   :   0.798299E+00  0.985554E-02         0.5 %
+  ffm_dgemm                  :   0.115395E+00  0.142463E-02         0.1 %
+  fmf_dgemm                  :   0.595303E+00  0.734942E-02         0.3 %
+  mmm_dgemm                  :   0.187800E-02  0.231852E-04         0.0 %
+  m_diagonalize              :   0.192098E-02  0.237158E-04         0.0 %
+  exchange correlation       :   0.563567E+02  0.695762E+00        32.4 %
+  local pseudopotentials     :   0.745700E-02  0.920617E-04         0.0 %
+  non-local pseudopotentials :   0.694646E+00  0.857588E-02         0.4 %
+  hartree potentials         :   0.142992E+00  0.176533E-02         0.1 %
+  ion-ion interaction        :   0.220660E-01  0.272420E-03         0.0 %
+  structure factors          :   0.150048E+00  0.185244E-02         0.1 %
+  phase factors              :   0.190000E-04  0.234568E-06         0.0 %
+  masking and packing        :   0.944633E+01  0.116621E+00         5.4 %
+  queue fft                  :   0.140451E+02  0.173397E+00         8.1 %
+  queue fft (serial)         :   0.670270E+01  0.827494E-01         3.9 %
+  queue fft (message passing):   0.692464E+01  0.854894E-01         4.0 %
+  non-local psp FFM          :   0.352327E+00  0.434972E-02         0.2 %
+  non-local psp FMF          :   0.165951E+00  0.204878E-02         0.1 %
+  non-local psp FFM A        :   0.922269E-01  0.113860E-02         0.1 %
+  non-local psp FFM B        :   0.181500E+00  0.224074E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:06:44 2021  <<<
  Line search: 
-     step= 1.00 grad=-5.2D-05 hess= 2.9D-05 energy=    -17.090719 mode=downhill
- new step= 0.89                   predicted energy=    -17.090719
+     step= 1.00 grad=-5.3D-05 hess= 3.0D-05 energy=    -17.090719 mode=downhill
+ new step= 0.88                   predicted energy=    -17.090720
 
           --------
           Step   3
@@ -2654,9 +2655,9 @@ Time spent doing                        total          step       percent
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000    -0.10655789    -0.00000000
-    2 H                    1.0000    -0.74332172     0.49152895     0.00000000
-    3 H                    1.0000     0.74332172     0.49152894     0.00000000
+    1 O                    8.0000     0.00000000    -0.10667453     0.00000000
+    2 H                    1.0000    -0.74318820     0.49158726     0.00000000
+    3 H                    1.0000     0.74318820     0.49158726    -0.00000000
 
       Atomic Mass 
       ----------- 
@@ -2665,13 +2666,13 @@ Time spent doing                        total          step       percent
       H                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)       9.2304641695
+ Effective nuclear repulsion energy (a.u.)       9.2304752994
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000166     0.2467883195    -0.0000000000
+     0.0000000347     0.2452454550     0.0000000000
 
           ****************************************************
           *                                                  *
@@ -2688,14 +2689,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 13:12:51 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 13:06:44 2021  <<<
           ================ input data ========================
 
  input psi filename:./pspw_vs98_H2O1.movecs
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -2762,39 +2763,39 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 13:12:56 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 13:06:49 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1709071974E+02   -0.10539E-06    0.59109E-06
-      20   -0.1709071982E+02   -0.77761E-07    0.12040E-08
+      10   -0.1709072012E+02   -0.13841E-06    0.83601E-06
+      20   -0.1709072022E+02   -0.94573E-07    0.13392E-08
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 13:13:50 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:07:47 2021  <<<
 
 
 ==  Summary Of Results  ==
 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1709071982E+02 (   -0.56969E+01/ion)
- total orbital energy:  -0.3922721511E+01 (   -0.98068E+00/electron)
- hartree   energy    :   0.1689888627E+02 (    0.42247E+01/electron)
- exc-corr  energy    :  -0.4124350277E+01 (   -0.10311E+01/electron)
- ion-ion   energy    :   0.2484475502E+01 (    0.82816E+00/ion)
+ total     energy    :  -0.1709072022E+02 (   -0.56969E+01/ion)
+ total orbital energy:  -0.3922861413E+01 (   -0.98072E+00/electron)
+ hartree   energy    :   0.1689876285E+02 (    0.42247E+01/electron)
+ exc-corr  energy    :  -0.4124330173E+01 (   -0.10311E+01/electron)
+ ion-ion   energy    :   0.2484499142E+01 (    0.82817E+00/ion)
 
- kinetic (planewave) :   0.1233915993E+02 (    0.30848E+01/electron)
- V_local (planewave) :  -0.4347869017E+02 (   -0.10870E+02/electron)
- V_nl    (planewave) :  -0.1210201079E+01 (   -0.30255E+00/electron)
- V_Coul  (planewave) :   0.3379777255E+02 (    0.84494E+01/electron)
- V_xc.   (planewave) :  -0.5370762736E+01 (   -0.13427E+01/electron)
- Virial Coefficient  :  -0.1317908312E+01
+ kinetic (planewave) :   0.1233901381E+02 (    0.30848E+01/electron)
+ V_local (planewave) :  -0.4347854149E+02 (   -0.10870E+02/electron)
+ V_nl    (planewave) :  -0.1210124355E+01 (   -0.30253E+00/electron)
+ V_Coul  (planewave) :   0.3379752570E+02 (    0.84494E+01/electron)
+ V_xc.   (planewave) :  -0.5370735079E+01 (   -0.13427E+01/electron)
+ Virial Coefficient  :  -0.1317923415E+01
 
  orbital energies:
-    -0.2497830E+00 (  -6.797eV)
-    -0.3281319E+00 (  -8.929eV)
-    -0.4654901E+00 ( -12.667eV)
-    -0.9179558E+00 ( -24.979eV)
+    -0.2497961E+00 (  -6.797eV)
+    -0.3281972E+00 (  -8.931eV)
+    -0.4654500E+00 ( -12.666eV)
+    -0.9179874E+00 ( -24.980eV)
 
- Total PSPW energy     :  -0.1709071982E+02
+ Total PSPW energy     :  -0.1709072022E+02
 
 
 === Spin Contamination ===
@@ -2806,31 +2807,31 @@ Time spent doing                        total          step       percent
 
 == Center of Charge ==
 
-spin up     (    0.0000,   -0.0101,    0.0000 )
-spin down   (    0.0000,   -0.0101,    0.0000 )
-     total  (    0.0000,   -0.0101,    0.0000 )
-ionic       (    0.0000,    0.0812,   -0.0000 )
+spin up     (    0.0000,   -0.0103,    0.0000 )
+spin down   (    0.0000,   -0.0103,    0.0000 )
+     total  (    0.0000,   -0.0103,    0.0000 )
+ionic       (    0.0000,    0.0811,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (   -0.0000,    0.7306,   -0.0000 ) au
-|mu| =     0.7306 au,       1.8569 Debye
+mu   =  (   -0.0000,    0.7307,   -0.0000 ) au
+|mu| =     0.7307 au,       1.8572 Debye
 
 
-Translation force removed: (   -0.00000   -0.00576    0.00000)
+Translation force removed: (   -0.00000   -0.00578   -0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 O    (   -0.000000   -0.000239    0.000000 )
-        2 H    (    0.000269    0.000956   -0.000000 )
-        3 H    (   -0.000269    0.000956   -0.000000 )
-        C.O.M. (   -0.000000   -0.000000   -0.000000 )
+        1 O    (   -0.000000   -0.000241   -0.000000 )
+        2 H    (    0.000198    0.000964    0.000001 )
+        3 H    (   -0.000198    0.000964    0.000001 )
+        C.O.M. (    0.000000   -0.000000    0.000000 )
           ===============================================
-          |F|       =   0.142530E-02
-          |F|/nion  =   0.475102E-03
-          max|Fatom|=   0.993554E-03 (   0.051eV/Angstrom)
+          |F|       =   0.141299E-02
+          |F|/nion  =   0.470997E-03
+          max|Fatom|=   0.984478E-03 (   0.051eV/Angstrom)
 
 
 
@@ -2843,44 +2844,44 @@ Translation force removed: (   -0.00000   -0.00576    0.00000)
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.470298E+01
-  main loop   :   0.542623E+02
-  epilogue    :   0.150983E+00
-  total       :   0.591163E+02
-  cputime/step:   0.193794E+01       (      28 evalulations,      11 linesearches)
+  prologue    :   0.472802E+01
+  main loop   :   0.585487E+02
+  epilogue    :   0.195426E+00
+  total       :   0.634721E+02
+  cputime/step:   0.209102E+01       (      28 evalulations,      11 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.591167E+02  0.211131E+01       100.0 %
-  i/o time                   :   0.355123E+00  0.126830E-01         0.6 %
-  FFTs                       :   0.326557E+02  0.116627E+01        55.2 %
-  dot products               :   0.143837E+00  0.513703E-02         0.2 %
-  geodesic                   :   0.234256E+00  0.836629E-02         0.4 %
-  ffm_dgemm                  :   0.334290E-01  0.119389E-02         0.1 %
-  fmf_dgemm                  :   0.174310E+00  0.622535E-02         0.3 %
-  mmm_dgemm                  :   0.806000E-03  0.287857E-04         0.0 %
-  m_diagonalize              :   0.699993E-03  0.249998E-04         0.0 %
-  exchange correlation       :   0.175936E+02  0.628344E+00        29.8 %
-  local pseudopotentials     :   0.145630E-01  0.520107E-03         0.0 %
-  non-local pseudopotentials :   0.249109E+00  0.889675E-02         0.4 %
-  hartree potentials         :   0.486460E-01  0.173736E-02         0.1 %
-  ion-ion interaction        :   0.180530E-01  0.644750E-03         0.0 %
-  structure factors          :   0.604489E-01  0.215889E-02         0.1 %
-  phase factors              :   0.150000E-04  0.535714E-06         0.0 %
-  masking and packing        :   0.318556E+01  0.113770E+00         5.4 %
-  queue fft                  :   0.451076E+01  0.161099E+00         7.6 %
-  queue fft (serial)         :   0.195257E+01  0.697347E-01         3.3 %
-  queue fft (message passing):   0.242690E+01  0.866751E-01         4.1 %
-  non-local psp FFM          :   0.114729E+00  0.409747E-02         0.2 %
-  non-local psp FMF          :   0.538780E-01  0.192421E-02         0.1 %
-  non-local psp FFM A        :   0.285280E-01  0.101886E-02         0.0 %
-  non-local psp FFM B        :   0.549750E-01  0.196339E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 13:13:50 2021  <<<
+  total time                 :   0.634728E+02  0.226688E+01       100.0 %
+  i/o time                   :   0.422419E+00  0.150864E-01         0.7 %
+  FFTs                       :   0.339386E+02  0.121209E+01        53.5 %
+  dot products               :   0.163566E+00  0.584163E-02         0.3 %
+  geodesic                   :   0.259357E+00  0.926275E-02         0.4 %
+  ffm_dgemm                  :   0.384270E-01  0.137239E-02         0.1 %
+  fmf_dgemm                  :   0.193721E+00  0.691860E-02         0.3 %
+  mmm_dgemm                  :   0.604000E-03  0.215714E-04         0.0 %
+  m_diagonalize              :   0.681995E-03  0.243570E-04         0.0 %
+  exchange correlation       :   0.196029E+02  0.700104E+00        30.9 %
+  local pseudopotentials     :   0.173490E-01  0.619607E-03         0.0 %
+  non-local pseudopotentials :   0.257280E+00  0.918857E-02         0.4 %
+  hartree potentials         :   0.512560E-01  0.183057E-02         0.1 %
+  ion-ion interaction        :   0.224540E-01  0.801929E-03         0.0 %
+  structure factors          :   0.628939E-01  0.224621E-02         0.1 %
+  phase factors              :   0.210000E-04  0.750000E-06         0.0 %
+  masking and packing        :   0.329842E+01  0.117801E+00         5.2 %
+  queue fft                  :   0.484470E+01  0.173025E+00         7.6 %
+  queue fft (serial)         :   0.230852E+01  0.824471E-01         3.6 %
+  queue fft (message passing):   0.239274E+01  0.854549E-01         3.8 %
+  non-local psp FFM          :   0.122926E+00  0.439022E-02         0.2 %
+  non-local psp FMF          :   0.568380E-01  0.202993E-02         0.1 %
+  non-local psp FFM A        :   0.322100E-01  0.115036E-02         0.1 %
+  non-local psp FFM B        :   0.637580E-01  0.227707E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:07:48 2021  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    3     -17.09071982 -2.4D-05  0.00096  0.00048  0.00311  0.00618   2232.4
+@    3     -17.09072022 -2.4D-05  0.00096  0.00047  0.00303  0.00592   2832.2
                                                                     
 
           ****************************************************
@@ -2898,14 +2899,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 13:13:50 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 13:07:48 2021  <<<
           ================ input data ========================
 
  input psi filename:./pspw_vs98_H2O1.movecs
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -2972,40 +2973,40 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 13:13:53 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 13:07:52 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1709071827E+02   -0.11458E-05    0.12629E-04
-      20   -0.1709072187E+02   -0.12887E-06    0.21852E-06
-      30   -0.1709072206E+02   -0.82967E-07    0.30720E-08
+      10   -0.1709071870E+02   -0.10733E-05    0.11507E-04
+      20   -0.1709072194E+02   -0.11821E-06    0.19409E-06
+      30   -0.1709072204E+02   -0.97482E-07    0.83971E-09
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 13:15:25 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:09:38 2021  <<<
 
 
 ==  Summary Of Results  ==
 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1709072206E+02 (   -0.56969E+01/ion)
- total orbital energy:  -0.3922205056E+01 (   -0.98055E+00/electron)
- hartree   energy    :   0.1689795356E+02 (    0.42245E+01/electron)
- exc-corr  energy    :  -0.4124314906E+01 (   -0.10311E+01/electron)
- ion-ion   energy    :   0.2483068977E+01 (    0.82769E+00/ion)
+ total     energy    :  -0.1709072204E+02 (   -0.56969E+01/ion)
+ total orbital energy:  -0.3922171810E+01 (   -0.98054E+00/electron)
+ hartree   energy    :   0.1689776720E+02 (    0.42244E+01/electron)
+ exc-corr  energy    :  -0.4124287157E+01 (   -0.10311E+01/electron)
+ ion-ion   energy    :   0.2482860585E+01 (    0.82762E+00/ion)
 
- kinetic (planewave) :   0.1233830675E+02 (    0.30846E+01/electron)
- V_local (planewave) :  -0.4347638372E+02 (   -0.10869E+02/electron)
- V_nl    (planewave) :  -0.1209352709E+01 (   -0.30234E+00/electron)
- V_Coul  (planewave) :   0.3379590712E+02 (    0.84490E+01/electron)
- V_xc.   (planewave) :  -0.5370682486E+01 (   -0.13427E+01/electron)
- Virial Coefficient  :  -0.1317888438E+01
+ kinetic (planewave) :   0.1233816821E+02 (    0.30845E+01/electron)
+ V_local (planewave) :  -0.4347593664E+02 (   -0.10869E+02/electron)
+ V_nl    (planewave) :  -0.1209294233E+01 (   -0.30232E+00/electron)
+ V_Coul  (planewave) :   0.3379553439E+02 (    0.84489E+01/electron)
+ V_xc.   (planewave) :  -0.5370643544E+01 (   -0.13427E+01/electron)
+ Virial Coefficient  :  -0.1317889312E+01
 
  orbital energies:
-    -0.2497620E+00 (  -6.796eV)
-    -0.3285454E+00 (  -8.940eV)
-    -0.4649227E+00 ( -12.651eV)
-    -0.9178725E+00 ( -24.977eV)
+    -0.2497637E+00 (  -6.796eV)
+    -0.3285718E+00 (  -8.941eV)
+    -0.4648859E+00 ( -12.650eV)
+    -0.9178646E+00 ( -24.977eV)
 
- Total PSPW energy     :  -0.1709072206E+02
+ Total PSPW energy     :  -0.1709072204E+02
 
 
 === Spin Contamination ===
@@ -3017,16 +3018,16 @@ Time spent doing                        total          step       percent
 
 == Center of Charge ==
 
-spin up     (   -0.0000,   -0.0112,    0.0000 )
-spin down   (   -0.0000,   -0.0112,    0.0000 )
-     total  (   -0.0000,   -0.0112,    0.0000 )
-ionic       (   -0.0000,    0.0799,   -0.0000 )
+spin up     (   -0.0000,   -0.0113,    0.0000 )
+spin down   (   -0.0000,   -0.0113,    0.0000 )
+     total  (   -0.0000,   -0.0113,    0.0000 )
+ionic       (   -0.0000,    0.0799,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
 mu   =  (   -0.0000,    0.7294,   -0.0000 ) au
-|mu| =     0.7294 au,       1.8538 Debye
+|mu| =     0.7294 au,       1.8537 Debye
 
  output psi filename:./pspw_vs98_H2O1.movecs
 
@@ -3037,43 +3038,43 @@ mu   =  (   -0.0000,    0.7294,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.279983E+01
-  main loop   :   0.923965E+02
-  epilogue    :   0.139093E+00
-  total       :   0.953354E+02
-  cputime/step:   0.174333E+01       (      53 evalulations,      22 linesearches)
+  prologue    :   0.476483E+01
+  main loop   :   0.106236E+03
+  epilogue    :   0.196893E+00
+  total       :   0.111198E+03
+  cputime/step:   0.208307E+01       (      51 evalulations,      21 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.953359E+02  0.179879E+01       100.0 %
-  i/o time                   :   0.303641E+00  0.572908E-02         0.3 %
-  FFTs                       :   0.552766E+02  0.104296E+01        58.0 %
-  dot products               :   0.244744E+00  0.461780E-02         0.3 %
-  geodesic                   :   0.457915E+00  0.863991E-02         0.5 %
-  ffm_dgemm                  :   0.659641E-01  0.124460E-02         0.1 %
-  fmf_dgemm                  :   0.336143E+00  0.634232E-02         0.4 %
-  mmm_dgemm                  :   0.145500E-02  0.274528E-04         0.0 %
-  m_diagonalize              :   0.132798E-02  0.250563E-04         0.0 %
-  exchange correlation       :   0.289484E+02  0.546196E+00        30.4 %
-  local pseudopotentials     :   0.622900E-02  0.117528E-03         0.0 %
-  non-local pseudopotentials :   0.391206E+00  0.738125E-02         0.4 %
-  hartree potentials         :   0.841640E-01  0.158800E-02         0.1 %
-  ion-ion interaction        :   0.142560E-01  0.268981E-03         0.0 %
-  structure factors          :   0.832429E-01  0.157062E-02         0.1 %
-  phase factors              :   0.110000E-04  0.207547E-06         0.0 %
-  masking and packing        :   0.554140E+01  0.104555E+00         5.8 %
-  queue fft                  :   0.797792E+01  0.150527E+00         8.4 %
-  queue fft (serial)         :   0.346613E+01  0.653986E-01         3.6 %
-  queue fft (message passing):   0.427179E+01  0.805998E-01         4.5 %
-  non-local psp FFM          :   0.194876E+00  0.367691E-02         0.2 %
-  non-local psp FMF          :   0.972520E-01  0.183494E-02         0.1 %
-  non-local psp FFM A        :   0.537389E-01  0.101394E-02         0.1 %
-  non-local psp FFM B        :   0.964920E-01  0.182060E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 13:15:25 2021  <<<
+  total time                 :   0.111199E+03  0.218037E+01       100.0 %
+  i/o time                   :   0.419961E+00  0.823453E-02         0.4 %
+  FFTs                       :   0.617550E+02  0.121088E+01        55.5 %
+  dot products               :   0.271083E+00  0.531535E-02         0.2 %
+  geodesic                   :   0.478785E+00  0.938794E-02         0.4 %
+  ffm_dgemm                  :   0.689050E-01  0.135108E-02         0.1 %
+  fmf_dgemm                  :   0.357839E+00  0.701645E-02         0.3 %
+  mmm_dgemm                  :   0.107200E-02  0.210196E-04         0.0 %
+  m_diagonalize              :   0.121198E-02  0.237644E-04         0.0 %
+  exchange correlation       :   0.354511E+02  0.695119E+00        31.9 %
+  local pseudopotentials     :   0.759000E-02  0.148824E-03         0.0 %
+  non-local pseudopotentials :   0.436188E+00  0.855271E-02         0.4 %
+  hartree potentials         :   0.907640E-01  0.177969E-02         0.1 %
+  ion-ion interaction        :   0.188820E-01  0.370235E-03         0.0 %
+  structure factors          :   0.994099E-01  0.194921E-02         0.1 %
+  phase factors              :   0.220000E-04  0.431373E-06         0.0 %
+  masking and packing        :   0.595498E+01  0.116764E+00         5.4 %
+  queue fft                  :   0.883617E+01  0.173258E+00         7.9 %
+  queue fft (serial)         :   0.421050E+01  0.825588E-01         3.8 %
+  queue fft (message passing):   0.436278E+01  0.855446E-01         3.9 %
+  non-local psp FFM          :   0.219484E+00  0.430361E-02         0.2 %
+  non-local psp FMF          :   0.104949E+00  0.205782E-02         0.1 %
+  non-local psp FFM A        :   0.582609E-01  0.114237E-02         0.1 %
+  non-local psp FFM B        :   0.113237E+00  0.222033E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:09:39 2021  <<<
  Line search: 
-     step= 1.00 grad=-3.3D-06 hess= 1.1D-06 energy=    -17.090722 mode=downhill
- new step= 1.52                   predicted energy=    -17.090722
+     step= 1.00 grad=-2.9D-06 hess= 1.1D-06 energy=    -17.090722 mode=downhill
+ new step= 1.33                   predicted energy=    -17.090722
 
           --------
           Step   4
@@ -3087,9 +3088,9 @@ Time spent doing                        total          step       percent
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000    -0.00000000    -0.10816093    -0.00000000
-    2 H                    1.0000    -0.74190299     0.49233047     0.00000000
-    3 H                    1.0000     0.74190299     0.49233047    -0.00000000
+    1 O                    8.0000    -0.00000000    -0.10800973     0.00000000
+    2 H                    1.0000    -0.74207383     0.49225486     0.00000000
+    3 H                    1.0000     0.74207383     0.49225487    -0.00000000
 
       Atomic Mass 
       ----------- 
@@ -3098,13 +3099,13 @@ Time spent doing                        total          step       percent
       H                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)       9.2273696131
+ Effective nuclear repulsion energy (a.u.)       9.2273790821
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-    -0.0000000235     0.2255831506    -0.0000000000
+    -0.0000000350     0.2275832851     0.0000000000
 
           ****************************************************
           *                                                  *
@@ -3121,14 +3122,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 13:15:25 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 13:09:39 2021  <<<
           ================ input data ========================
 
  input psi filename:./pspw_vs98_H2O1.movecs
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -3195,40 +3196,39 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 13:15:28 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 13:09:43 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1709072031E+02   -0.40458E-06    0.33149E-05
-      20   -0.1709072207E+02   -0.85791E-07    0.12868E-06
-      30   -0.1709072213E+02   -0.65283E-07    0.58226E-09
+      10   -0.1709072148E+02   -0.16577E-06    0.12028E-05
+      20   -0.1709072194E+02   -0.89817E-07    0.20598E-07
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 13:16:54 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:10:52 2021  <<<
 
 
 ==  Summary Of Results  ==
 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1709072213E+02 (   -0.56969E+01/ion)
- total orbital energy:  -0.3922080867E+01 (   -0.98052E+00/electron)
- hartree   energy    :   0.1689729382E+02 (    0.42243E+01/electron)
- exc-corr  energy    :  -0.4124225518E+01 (   -0.10311E+01/electron)
- ion-ion   energy    :   0.2482324696E+01 (    0.82744E+00/ion)
+ total     energy    :  -0.1709072194E+02 (   -0.56969E+01/ion)
+ total orbital energy:  -0.3922083094E+01 (   -0.98052E+00/electron)
+ hartree   energy    :   0.1689728307E+02 (    0.42243E+01/electron)
+ exc-corr  energy    :  -0.4124231118E+01 (   -0.10311E+01/electron)
+ ion-ion   energy    :   0.2482312103E+01 (    0.82744E+00/ion)
 
- kinetic (planewave) :   0.1233762209E+02 (    0.30844E+01/electron)
- V_local (planewave) :  -0.4347480844E+02 (   -0.10869E+02/electron)
- V_nl    (planewave) :  -0.1208928785E+01 (   -0.30223E+00/electron)
- V_Coul  (planewave) :   0.3379458765E+02 (    0.84486E+01/electron)
- V_xc.   (planewave) :  -0.5370553381E+01 (   -0.13426E+01/electron)
- Virial Coefficient  :  -0.1317896013E+01
+ kinetic (planewave) :   0.1233768768E+02 (    0.30844E+01/electron)
+ V_local (planewave) :  -0.4347475790E+02 (   -0.10869E+02/electron)
+ V_nl    (planewave) :  -0.1209015786E+01 (   -0.30225E+00/electron)
+ V_Coul  (planewave) :   0.3379456615E+02 (    0.84486E+01/electron)
+ V_xc.   (planewave) :  -0.5370563245E+01 (   -0.13426E+01/electron)
+ Virial Coefficient  :  -0.1317894503E+01
 
  orbital energies:
-    -0.2497530E+00 (  -6.796eV)
-    -0.3287515E+00 (  -8.946eV)
-    -0.4646521E+00 ( -12.644eV)
-    -0.9178839E+00 ( -24.977eV)
+    -0.2497639E+00 (  -6.796eV)
+    -0.3287155E+00 (  -8.945eV)
+    -0.4647092E+00 ( -12.645eV)
+    -0.9178529E+00 ( -24.976eV)
 
- Total PSPW energy     :  -0.1709072213E+02
+ Total PSPW energy     :  -0.1709072194E+02
 
 
 === Spin Contamination ===
@@ -3240,31 +3240,31 @@ Time spent doing                        total          step       percent
 
 == Center of Charge ==
 
-spin up     (   -0.0000,   -0.0120,    0.0000 )
-spin down   (   -0.0000,   -0.0120,    0.0000 )
-     total  (   -0.0000,   -0.0120,    0.0000 )
-ionic       (   -0.0000,    0.0793,   -0.0000 )
+spin up     (   -0.0000,   -0.0117,    0.0000 )
+spin down   (   -0.0000,   -0.0117,    0.0000 )
+     total  (   -0.0000,   -0.0117,    0.0000 )
+ionic       (   -0.0000,    0.0795,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.7301,   -0.0000 ) au
-|mu| =     0.7301 au,       1.8556 Debye
+mu   =  (   -0.0000,    0.7293,   -0.0000 ) au
+|mu| =     0.7293 au,       1.8536 Debye
 
 
-Translation force removed: (    0.00000   -0.00461   -0.00000)
+Translation force removed: (    0.00000   -0.00397    0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 O    (    0.000000    0.000116   -0.000000 )
-        2 H    (    0.000054   -0.000463    0.000001 )
-        3 H    (   -0.000054   -0.000463    0.000001 )
-        C.O.M. (   -0.000000   -0.000000   -0.000000 )
+        1 O    (    0.000000    0.000268    0.000000 )
+        2 H    (    0.000146   -0.001072   -0.000000 )
+        3 H    (   -0.000146   -0.001072   -0.000000 )
+        C.O.M. (    0.000000    0.000000   -0.000000 )
           ===============================================
-          |F|       =   0.669876E-03
-          |F|/nion  =   0.223292E-03
-          max|Fatom|=   0.466533E-03 (   0.024eV/Angstrom)
+          |F|       =   0.155409E-02
+          |F|/nion  =   0.518030E-03
+          max|Fatom|=   0.108242E-02 (   0.056eV/Angstrom)
 
 
 
@@ -3277,45 +3277,45 @@ Translation force removed: (    0.00000   -0.00461   -0.00000)
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.280550E+01
-  main loop   :   0.854163E+02
-  epilogue    :   0.142191E+00
-  total       :   0.883640E+02
-  cputime/step:   0.164262E+01       (      52 evalulations,      21 linesearches)
+  prologue    :   0.472271E+01
+  main loop   :   0.690438E+02
+  epilogue    :   0.209636E+00
+  total       :   0.739761E+02
+  cputime/step:   0.209224E+01       (      33 evalulations,      13 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.883644E+02  0.169932E+01       100.0 %
-  i/o time                   :   0.302013E+00  0.580794E-02         0.3 %
-  FFTs                       :   0.514618E+02  0.989649E+00        58.2 %
-  dot products               :   0.234592E+00  0.451138E-02         0.3 %
-  geodesic                   :   0.428742E+00  0.824504E-02         0.5 %
-  ffm_dgemm                  :   0.615170E-01  0.118302E-02         0.1 %
-  fmf_dgemm                  :   0.315352E+00  0.606446E-02         0.4 %
-  mmm_dgemm                  :   0.146000E-02  0.280769E-04         0.0 %
-  m_diagonalize              :   0.124199E-02  0.238844E-04         0.0 %
-  exchange correlation       :   0.261871E+02  0.503598E+00        29.6 %
-  local pseudopotentials     :   0.144680E-01  0.278231E-03         0.0 %
-  non-local pseudopotentials :   0.381109E+00  0.732902E-02         0.4 %
-  hartree potentials         :   0.792480E-01  0.152400E-02         0.1 %
-  ion-ion interaction        :   0.236720E-01  0.455231E-03         0.0 %
-  structure factors          :   0.858919E-01  0.165177E-02         0.1 %
-  phase factors              :   0.240000E-04  0.461538E-06         0.0 %
-  masking and packing        :   0.524383E+01  0.100843E+00         5.9 %
-  queue fft                  :   0.745351E+01  0.143337E+00         8.4 %
-  queue fft (serial)         :   0.314486E+01  0.604781E-01         3.6 %
-  queue fft (message passing):   0.407622E+01  0.783889E-01         4.6 %
-  non-local psp FFM          :   0.179137E+00  0.344494E-02         0.2 %
-  non-local psp FMF          :   0.942310E-01  0.181213E-02         0.1 %
-  non-local psp FFM A        :   0.503349E-01  0.967979E-03         0.1 %
-  non-local psp FFM B        :   0.874120E-01  0.168100E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 13:16:54 2021  <<<
+  total time                 :   0.739768E+02  0.224172E+01       100.0 %
+  i/o time                   :   0.422949E+00  0.128166E-01         0.6 %
+  FFTs                       :   0.400010E+02  0.121215E+01        54.1 %
+  dot products               :   0.191263E+00  0.579584E-02         0.3 %
+  geodesic                   :   0.300201E+00  0.909700E-02         0.4 %
+  ffm_dgemm                  :   0.416400E-01  0.126182E-02         0.1 %
+  fmf_dgemm                  :   0.224268E+00  0.679600E-02         0.3 %
+  mmm_dgemm                  :   0.676000E-03  0.204848E-04         0.0 %
+  m_diagonalize              :   0.750991E-03  0.227573E-04         0.0 %
+  exchange correlation       :   0.232009E+02  0.703056E+00        31.4 %
+  local pseudopotentials     :   0.175050E-01  0.530455E-03         0.0 %
+  non-local pseudopotentials :   0.307527E+00  0.931900E-02         0.4 %
+  hartree potentials         :   0.600030E-01  0.181827E-02         0.1 %
+  ion-ion interaction        :   0.230480E-01  0.698424E-03         0.0 %
+  structure factors          :   0.725739E-01  0.219921E-02         0.1 %
+  phase factors              :   0.200000E-04  0.606061E-06         0.0 %
+  masking and packing        :   0.387425E+01  0.117401E+00         5.2 %
+  queue fft                  :   0.571827E+01  0.173281E+00         7.7 %
+  queue fft (serial)         :   0.273038E+01  0.827387E-01         3.7 %
+  queue fft (message passing):   0.281591E+01  0.853307E-01         3.8 %
+  non-local psp FFM          :   0.149498E+00  0.453024E-02         0.2 %
+  non-local psp FMF          :   0.684390E-01  0.207391E-02         0.1 %
+  non-local psp FFM A        :   0.377539E-01  0.114406E-02         0.1 %
+  non-local psp FFM B        :   0.744340E-01  0.225558E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:10:53 2021  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    4     -17.09072213 -2.3D-06  0.00046  0.00022  0.00177  0.00303   2416.2
-                                              ok                    
+@    4     -17.09072194 -1.7D-06  0.00107  0.00052  0.00143  0.00252   3017.4
+                                                                    
 
           ****************************************************
           *                                                  *
@@ -3332,14 +3332,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 13:16:54 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 13:10:53 2021  <<<
           ================ input data ========================
 
  input psi filename:./pspw_vs98_H2O1.movecs
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -3406,39 +3406,39 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 13:16:57 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 13:10:58 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1709072227E+02   -0.19237E-06    0.19576E-05
-      20   -0.1709072237E+02   -0.96320E-07    0.72188E-09
+      10   -0.1709072168E+02   -0.39236E-06    0.40099E-05
+      20   -0.1709072241E+02   -0.85592E-07    0.29989E-07
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 13:17:46 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:12:15 2021  <<<
 
 
 ==  Summary Of Results  ==
 
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
- total     energy    :  -0.1709072237E+02 (   -0.56969E+01/ion)
- total orbital energy:  -0.3922612019E+01 (   -0.98065E+00/electron)
- hartree   energy    :   0.1689834120E+02 (    0.42246E+01/electron)
- exc-corr  energy    :  -0.4124334472E+01 (   -0.10311E+01/electron)
- ion-ion   energy    :   0.2483853779E+01 (    0.82795E+00/ion)
+ total     energy    :  -0.1709072241E+02 (   -0.56969E+01/ion)
+ total orbital energy:  -0.3922844854E+01 (   -0.98071E+00/electron)
+ hartree   energy    :   0.1689913343E+02 (    0.42248E+01/electron)
+ exc-corr  energy    :  -0.4124456243E+01 (   -0.10311E+01/electron)
+ ion-ion   energy    :   0.2484831220E+01 (    0.82828E+00/ion)
 
- kinetic (planewave) :   0.1233832874E+02 (    0.30846E+01/electron)
- V_local (planewave) :  -0.4347751764E+02 (   -0.10869E+02/electron)
- V_nl    (planewave) :  -0.1209393979E+01 (   -0.30235E+00/electron)
- V_Coul  (planewave) :   0.3379668239E+02 (    0.84492E+01/electron)
- V_xc.   (planewave) :  -0.5370711542E+01 (   -0.13427E+01/electron)
- Virial Coefficient  :  -0.1317920855E+01
+ kinetic (planewave) :   0.1233898732E+02 (    0.30847E+01/electron)
+ V_local (planewave) :  -0.4347949680E+02 (   -0.10870E+02/electron)
+ V_nl    (planewave) :  -0.1209721338E+01 (   -0.30243E+00/electron)
+ V_Coul  (planewave) :   0.3379826686E+02 (    0.84496E+01/electron)
+ V_xc.   (planewave) :  -0.5370880902E+01 (   -0.13427E+01/electron)
+ Virial Coefficient  :  -0.1317922756E+01
 
  orbital energies:
-    -0.2497676E+00 (  -6.797eV)
-    -0.3286075E+00 (  -8.942eV)
-    -0.4649227E+00 ( -12.651eV)
-    -0.9180082E+00 ( -24.980eV)
+    -0.2497755E+00 (  -6.797eV)
+    -0.3285192E+00 (  -8.940eV)
+    -0.4650875E+00 ( -12.656eV)
+    -0.9180402E+00 ( -24.981eV)
 
- Total PSPW energy     :  -0.1709072237E+02
+ Total PSPW energy     :  -0.1709072241E+02
 
 
 === Spin Contamination ===
@@ -3450,16 +3450,16 @@ Time spent doing                        total          step       percent
 
 == Center of Charge ==
 
-spin up     (   -0.0000,   -0.0117,    0.0000 )
-spin down   (   -0.0000,   -0.0117,    0.0000 )
-     total  (   -0.0000,   -0.0117,    0.0000 )
-ionic       (    0.0000,    0.0798,    0.0000 )
+spin up     (    0.0000,   -0.0113,    0.0000 )
+spin down   (    0.0000,   -0.0113,    0.0000 )
+     total  (    0.0000,   -0.0113,    0.0000 )
+ionic       (    0.0000,    0.0801,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.7318,   -0.0000 ) au
-|mu| =     0.7318 au,       1.8599 Debye
+mu   =  (    0.0000,    0.7315,   -0.0000 ) au
+|mu| =     0.7315 au,       1.8592 Debye
 
  output psi filename:./pspw_vs98_H2O1.movecs
 
@@ -3470,43 +3470,43 @@ mu   =  (    0.0000,    0.7318,   -0.0000 ) au
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.279521E+01
-  main loop   :   0.498764E+02
-  epilogue    :   0.141591E+00
-  total       :   0.528131E+02
-  cputime/step:   0.171987E+01       (      29 evalulations,      11 linesearches)
+  prologue    :   0.476411E+01
+  main loop   :   0.771118E+02
+  epilogue    :   0.201332E+00
+  total       :   0.820773E+02
+  cputime/step:   0.208410E+01       (      37 evalulations,      15 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.528136E+02  0.182116E+01       100.0 %
-  i/o time                   :   0.301094E+00  0.103826E-01         0.6 %
-  FFTs                       :   0.298109E+02  0.102796E+01        56.4 %
-  dot products               :   0.129673E+00  0.447148E-02         0.2 %
-  geodesic                   :   0.240878E+00  0.830614E-02         0.5 %
-  ffm_dgemm                  :   0.333130E-01  0.114872E-02         0.1 %
-  fmf_dgemm                  :   0.176904E+00  0.610014E-02         0.3 %
-  mmm_dgemm                  :   0.808000E-03  0.278621E-04         0.0 %
-  m_diagonalize              :   0.763990E-03  0.263445E-04         0.0 %
-  exchange correlation       :   0.155777E+02  0.537162E+00        29.5 %
-  local pseudopotentials     :   0.646500E-02  0.222931E-03         0.0 %
-  non-local pseudopotentials :   0.212020E+00  0.731103E-02         0.4 %
-  hartree potentials         :   0.472090E-01  0.162790E-02         0.1 %
-  ion-ion interaction        :   0.916700E-02  0.316103E-03         0.0 %
-  structure factors          :   0.476029E-01  0.164148E-02         0.1 %
-  phase factors              :   0.130000E-04  0.448276E-06         0.0 %
-  masking and packing        :   0.302215E+01  0.104212E+00         5.7 %
-  queue fft                  :   0.434329E+01  0.149769E+00         8.2 %
-  queue fft (serial)         :   0.187199E+01  0.645515E-01         3.5 %
-  queue fft (message passing):   0.234028E+01  0.806993E-01         4.4 %
-  non-local psp FFM          :   0.103392E+00  0.356524E-02         0.2 %
-  non-local psp FMF          :   0.536710E-01  0.185072E-02         0.1 %
-  non-local psp FFM A        :   0.288900E-01  0.996205E-03         0.1 %
-  non-local psp FFM B        :   0.515590E-01  0.177790E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 13:17:47 2021  <<<
+  total time                 :   0.820779E+02  0.221832E+01       100.0 %
+  i/o time                   :   0.430016E+00  0.116221E-01         0.5 %
+  FFTs                       :   0.448359E+02  0.121178E+01        54.6 %
+  dot products               :   0.199585E+00  0.539418E-02         0.2 %
+  geodesic                   :   0.344943E+00  0.932278E-02         0.4 %
+  ffm_dgemm                  :   0.497050E-01  0.134338E-02         0.1 %
+  fmf_dgemm                  :   0.257714E+00  0.696524E-02         0.3 %
+  mmm_dgemm                  :   0.781000E-03  0.211081E-04         0.0 %
+  m_diagonalize              :   0.839993E-03  0.227025E-04         0.0 %
+  exchange correlation       :   0.257136E+02  0.694962E+00        31.3 %
+  local pseudopotentials     :   0.768000E-02  0.207568E-03         0.0 %
+  non-local pseudopotentials :   0.320343E+00  0.865792E-02         0.4 %
+  hartree potentials         :   0.668160E-01  0.180584E-02         0.1 %
+  ion-ion interaction        :   0.107310E-01  0.290027E-03         0.0 %
+  structure factors          :   0.707929E-01  0.191332E-02         0.1 %
+  phase factors              :   0.190000E-04  0.513514E-06         0.0 %
+  masking and packing        :   0.434706E+01  0.117488E+00         5.3 %
+  queue fft                  :   0.641259E+01  0.173313E+00         7.8 %
+  queue fft (serial)         :   0.305681E+01  0.826164E-01         3.7 %
+  queue fft (message passing):   0.316642E+01  0.855790E-01         3.9 %
+  non-local psp FFM          :   0.163667E+00  0.442343E-02         0.2 %
+  non-local psp FMF          :   0.755730E-01  0.204251E-02         0.1 %
+  non-local psp FFM A        :   0.429489E-01  0.116078E-02         0.1 %
+  non-local psp FFM B        :   0.831840E-01  0.224822E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:12:15 2021  <<<
  Line search: 
-     step= 1.00 grad=-3.9D-07 hess= 1.6D-07 energy=    -17.090722 mode=downhill
- new step= 1.25                   predicted energy=    -17.090722
+     step= 1.00 grad=-1.3D-06 hess= 8.6D-07 energy=    -17.090722 mode=downhill
+ new step= 0.77                   predicted energy=    -17.090722
 
           --------
           Step   5
@@ -3520,9 +3520,9 @@ Time spent doing                        total          step       percent
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000    -0.10767033     0.00000000
-    2 H                    1.0000    -0.74212612     0.49208516     0.00000000
-    3 H                    1.0000     0.74212612     0.49208516     0.00000000
+    1 O                    8.0000     0.00000000    -0.10757201     0.00000000
+    2 H                    1.0000    -0.74223084     0.49203601     0.00000000
+    3 H                    1.0000     0.74223084     0.49203601    -0.00000000
 
       Atomic Mass 
       ----------- 
@@ -3531,13 +3531,13 @@ Time spent doing                        total          step       percent
       H                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)       9.2299518022
+ Effective nuclear repulsion energy (a.u.)       9.2300058696
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000087     0.2320729266     0.0000000000
+     0.0000000022     0.2333734420     0.0000000000
 
           ****************************************************
           *                                                  *
@@ -3554,14 +3554,14 @@ Time spent doing                        total          step       percent
           *    developed by the group of Prof. John H. Weare *
           *                                                  *
           ****************************************************
-     >>>  JOB STARTED       AT Wed Apr  7 13:17:47 2021  <<<
+     >>>  JOB STARTED       AT Thu Jul 15 13:12:15 2021  <<<
           ================ input data ========================
 
  input psi filename:./pspw_vs98_H2O1.movecs
 
  number of processors used:         2
  processor grid           :   2 x   1
- parallel mapping         :2d hilbert
+ parallel mapping         :2d-hilbert
  parallel mapping         :  balanced
  number of threads        :         1
  parallel io              :       off
@@ -3628,13 +3628,13 @@ Time spent doing                        total          step       percent
 
 
           ============ Grassmann lmbfgs iteration ============
-     >>>  ITERATION STARTED AT Wed Apr  7 13:17:49 2021  <<<
+     >>>  ITERATION STARTED AT Thu Jul 15 13:12:20 2021  <<<
     iter.           Energy         DeltaE       DeltaRho 
     ------------------------------------------------------
-      10   -0.1709072272E+02   -0.58771E-07    0.18989E-06
-      20   -0.1709072274E+02   -0.25989E-07    0.26659E-09
+      10   -0.1709072272E+02   -0.18766E-07    0.19407E-06
+      20   -0.1709072274E+02   -0.16317E-07    0.30091E-09
   *** tolerance ok. iteration terminated
-     >>>  ITERATION ENDED   AT Wed Apr  7 13:18:39 2021  <<<
+     >>>  ITERATION ENDED   AT Thu Jul 15 13:13:20 2021  <<<
 
 
 ==  Summary Of Results  ==
@@ -3642,23 +3642,23 @@ Time spent doing                        total          step       percent
  number of electrons: spin up=    4.00000  down=    4.00000 (real space)
 
  total     energy    :  -0.1709072274E+02 (   -0.56969E+01/ion)
- total orbital energy:  -0.3922566792E+01 (   -0.98064E+00/electron)
- hartree   energy    :   0.1689878866E+02 (    0.42247E+01/electron)
- exc-corr  energy    :  -0.4124411403E+01 (   -0.10311E+01/electron)
- ion-ion   energy    :   0.2484229772E+01 (    0.82808E+00/ion)
-
- kinetic (planewave) :   0.1233868313E+02 (    0.30847E+01/electron)
- V_local (planewave) :  -0.4347848286E+02 (   -0.10870E+02/electron)
- V_nl    (planewave) :  -0.1209530039E+01 (   -0.30238E+00/electron)
- V_Coul  (planewave) :   0.3379757732E+02 (    0.84494E+01/electron)
- V_xc.   (planewave) :  -0.5370814339E+01 (   -0.13427E+01/electron)
- Virial Coefficient  :  -0.1317908058E+01
+ total orbital energy:  -0.3922493960E+01 (   -0.98062E+00/electron)
+ hartree   energy    :   0.1689890103E+02 (    0.42247E+01/electron)
+ exc-corr  energy    :  -0.4124448127E+01 (   -0.10311E+01/electron)
+ ion-ion   energy    :   0.2484258147E+01 (    0.82809E+00/ion)
+
+ kinetic (planewave) :   0.1233885171E+02 (    0.30847E+01/electron)
+ V_local (planewave) :  -0.4347868887E+02 (   -0.10870E+02/electron)
+ V_nl    (planewave) :  -0.1209596626E+01 (   -0.30240E+00/electron)
+ V_Coul  (planewave) :   0.3379780206E+02 (    0.84495E+01/electron)
+ V_xc.   (planewave) :  -0.5370862232E+01 (   -0.13427E+01/electron)
+ Virial Coefficient  :  -0.1317897812E+01
 
  orbital energies:
-    -0.2497529E+00 (  -6.796eV)
-    -0.3285983E+00 (  -8.942eV)
-    -0.4649421E+00 ( -12.652eV)
-    -0.9179901E+00 ( -24.980eV)
+    -0.2497517E+00 (  -6.796eV)
+    -0.3285657E+00 (  -8.941eV)
+    -0.4649688E+00 ( -12.653eV)
+    -0.9179607E+00 ( -24.979eV)
 
  Total PSPW energy     :  -0.1709072274E+02
 
@@ -3672,31 +3672,31 @@ Time spent doing                        total          step       percent
 
 == Center of Charge ==
 
-spin up     (    0.0000,   -0.0116,    0.0000 )
-spin down   (    0.0000,   -0.0116,    0.0000 )
-     total  (    0.0000,   -0.0116,    0.0000 )
-ionic       (    0.0000,    0.0799,    0.0000 )
+spin up     (    0.0000,   -0.0114,    0.0000 )
+spin down   (    0.0000,   -0.0114,    0.0000 )
+     total  (    0.0000,   -0.0114,    0.0000 )
+ionic       (    0.0000,    0.0800,    0.0000 )
 
 
 == Molecular Dipole wrt Center of Mass ==
 
-mu   =  (    0.0000,    0.7316,   -0.0000 ) au
-|mu| =     0.7316 au,       1.8595 Debye
+mu   =  (    0.0000,    0.7308,   -0.0000 ) au
+|mu| =     0.7308 au,       1.8575 Debye
 
 
-Translation force removed: (   -0.00000   -0.00472    0.00000)
+Translation force removed: (    0.00000   -0.00481    0.00000)
 
 
           =============  Ion Gradients =================
  Ion Forces:
-        1 O    (   -0.000000    0.000071    0.000000 )
-        2 H    (    0.000075   -0.000282   -0.000000 )
-        3 H    (   -0.000074   -0.000282   -0.000000 )
-        C.O.M. (    0.000000    0.000000   -0.000000 )
+        1 O    (   -0.000000    0.000038    0.000000 )
+        2 H    (    0.000121   -0.000152   -0.000000 )
+        3 H    (   -0.000121   -0.000152   -0.000000 )
+        C.O.M. (   -0.000000   -0.000000    0.000000 )
           ===============================================
-          |F|       =   0.418714E-03
-          |F|/nion  =   0.139571E-03
-          max|Fatom|=   0.291842E-03 (   0.015eV/Angstrom)
+          |F|       =   0.277673E-03
+          |F|/nion  =   0.925575E-04
+          max|Fatom|=   0.194487E-03 (   0.010eV/Angstrom)
 
 
 
@@ -3709,44 +3709,44 @@ Translation force removed: (   -0.00000   -0.00472    0.00000)
 == Timing ==
 
 cputime in seconds
-  prologue    :   0.278821E+01
-  main loop   :   0.496167E+02
-  epilogue    :   0.157391E+00
-  total       :   0.525623E+02
-  cputime/step:   0.171092E+01       (      29 evalulations,      11 linesearches)
+  prologue    :   0.472306E+01
+  main loop   :   0.605880E+02
+  epilogue    :   0.202069E+00
+  total       :   0.655131E+02
+  cputime/step:   0.208924E+01       (      29 evalulations,      11 linesearches)
 
 
 Time spent doing                        total          step       percent
-  total time                 :   0.525628E+02  0.181251E+01       100.0 %
-  i/o time                   :   0.315719E+00  0.108869E-01         0.6 %
-  FFTs                       :   0.296698E+02  0.102310E+01        56.4 %
-  dot products               :   0.135272E+00  0.466454E-02         0.3 %
-  geodesic                   :   0.232766E+00  0.802641E-02         0.4 %
-  ffm_dgemm                  :   0.333340E-01  0.114945E-02         0.1 %
-  fmf_dgemm                  :   0.172009E+00  0.593134E-02         0.3 %
-  mmm_dgemm                  :   0.754000E-03  0.260000E-04         0.0 %
-  m_diagonalize              :   0.682994E-03  0.235515E-04         0.0 %
-  exchange correlation       :   0.155908E+02  0.537612E+00        29.7 %
-  local pseudopotentials     :   0.151790E-01  0.523414E-03         0.0 %
-  non-local pseudopotentials :   0.222183E+00  0.766148E-02         0.4 %
-  hartree potentials         :   0.460040E-01  0.158634E-02         0.1 %
-  ion-ion interaction        :   0.181600E-01  0.626207E-03         0.0 %
-  structure factors          :   0.533189E-01  0.183858E-02         0.1 %
-  phase factors              :   0.139990E-04  0.482724E-06         0.0 %
-  masking and packing        :   0.298533E+01  0.102942E+00         5.7 %
-  queue fft                  :   0.427708E+01  0.147485E+00         8.1 %
-  queue fft (serial)         :   0.183918E+01  0.634199E-01         3.5 %
-  queue fft (message passing):   0.230541E+01  0.794967E-01         4.4 %
-  non-local psp FFM          :   0.102498E+00  0.353441E-02         0.2 %
-  non-local psp FMF          :   0.537750E-01  0.185431E-02         0.1 %
-  non-local psp FFM A        :   0.289319E-01  0.997653E-03         0.1 %
-  non-local psp FFM B        :   0.514550E-01  0.177431E-02         0.1 %
-
-     >>>  JOB COMPLETED     AT Wed Apr  7 13:18:39 2021  <<<
+  total time                 :   0.655138E+02  0.225909E+01       100.0 %
+  i/o time                   :   0.416082E+00  0.143477E-01         0.6 %
+  FFTs                       :   0.351522E+02  0.121215E+01        53.7 %
+  dot products               :   0.165444E+00  0.570496E-02         0.3 %
+  geodesic                   :   0.253174E+00  0.873014E-02         0.4 %
+  ffm_dgemm                  :   0.358940E-01  0.123772E-02         0.1 %
+  fmf_dgemm                  :   0.190364E+00  0.656427E-02         0.3 %
+  mmm_dgemm                  :   0.566000E-03  0.195172E-04         0.0 %
+  m_diagonalize              :   0.664992E-03  0.229308E-04         0.0 %
+  exchange correlation       :   0.202729E+02  0.699064E+00        30.9 %
+  local pseudopotentials     :   0.177250E-01  0.611207E-03         0.0 %
+  non-local pseudopotentials :   0.265936E+00  0.917021E-02         0.4 %
+  hartree potentials         :   0.533120E-01  0.183834E-02         0.1 %
+  ion-ion interaction        :   0.231460E-01  0.798138E-03         0.0 %
+  structure factors          :   0.650810E-01  0.224417E-02         0.1 %
+  phase factors              :   0.200000E-04  0.689655E-06         0.0 %
+  masking and packing        :   0.341096E+01  0.117619E+00         5.2 %
+  queue fft                  :   0.502646E+01  0.173326E+00         7.7 %
+  queue fft (serial)         :   0.239813E+01  0.826942E-01         3.7 %
+  queue fft (message passing):   0.247898E+01  0.854820E-01         3.8 %
+  non-local psp FFM          :   0.127873E+00  0.440941E-02         0.2 %
+  non-local psp FMF          :   0.587070E-01  0.202438E-02         0.1 %
+  non-local psp FFM A        :   0.335659E-01  0.115745E-02         0.1 %
+  non-local psp FFM B        :   0.660680E-01  0.227821E-02         0.1 %
+
+     >>>  JOB COMPLETED     AT Thu Jul 15 13:13:20 2021  <<<
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5     -17.09072274 -6.1D-07  0.00028  0.00014  0.00043  0.00093   2521.5
+@    5     -17.09072274 -8.0D-07  0.00015  0.00009  0.00037  0.00083   3165.0
                                      ok       ok       ok       ok  
 
 
@@ -3757,7 +3757,7 @@ Time spent doing                        total          step       percent
 
   Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
   ---- ---------------- -------- -------- -------- -------- -------- --------
-@    5     -17.09072274 -6.1D-07  0.00028  0.00014  0.00043  0.00093   2521.5
+@    5     -17.09072274 -8.0D-07  0.00015  0.00009  0.00037  0.00083   3165.0
                                      ok       ok       ok       ok  
 
 
@@ -3769,9 +3769,9 @@ Time spent doing                        total          step       percent
 
   No.       Tag          Charge          X              Y              Z
  ---- ---------------- ---------- -------------- -------------- --------------
-    1 O                    8.0000     0.00000000    -0.10767033     0.00000000
-    2 H                    1.0000    -0.74212612     0.49208516     0.00000000
-    3 H                    1.0000     0.74212612     0.49208516     0.00000000
+    1 O                    8.0000     0.00000000    -0.10757201     0.00000000
+    2 H                    1.0000    -0.74223084     0.49203601     0.00000000
+    3 H                    1.0000     0.74223084     0.49203601    -0.00000000
 
       Atomic Mass 
       ----------- 
@@ -3780,21 +3780,21 @@ Time spent doing                        total          step       percent
       H                  1.007825
 
 
- Effective nuclear repulsion energy (a.u.)       9.2299518022
+ Effective nuclear repulsion energy (a.u.)       9.2300058696
 
             Nuclear Dipole moment (a.u.) 
             ----------------------------
         X                 Y               Z
  ---------------- ---------------- ----------------
-     0.0000000087     0.2320729266     0.0000000000
+     0.0000000022     0.2333734420     0.0000000000
 
  ==============================================================================
                                 internuclear distances
  ------------------------------------------------------------------------------
        center one      |      center two      | atomic units |  angstroms
  ------------------------------------------------------------------------------
-    2 H                |   1 O                |     1.80314  |     0.95418
-    3 H                |   1 O                |     1.80314  |     0.95418
+    2 H                |   1 O                |     1.80312  |     0.95417
+    3 H                |   1 O                |     1.80312  |     0.95417
  ------------------------------------------------------------------------------
                          number of included internuclear distances:          2
  ==============================================================================
@@ -3806,7 +3806,7 @@ Time spent doing                        total          step       percent
  ------------------------------------------------------------------------------
         center 1       |       center 2       |       center 3       |  degrees
  ------------------------------------------------------------------------------
-    2 H                |   1 O                |   3 H                |   102.11
+    2 H                |   1 O                |   3 H                |   102.13
  ------------------------------------------------------------------------------
                             number of included internuclear angles:          1
  ==============================================================================
@@ -3814,7 +3814,7 @@ Time spent doing                        total          step       percent
 
 
 
- Task  times  cpu:     1579.5s     wall:     1579.5s
+ Task  times  cpu:     1979.8s     wall:     1979.8s
 
 
                                 NWChem Input Module
@@ -3857,16 +3857,16 @@ MA usage statistics:
                 Please cite the following reference when publishing
                            results obtained with NWChem:
 
-          E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
+          E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
        T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
        V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
      J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
-        J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev,
+         J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
       C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
-   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi,
-      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
+   K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
+      J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
        V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
-   B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
+   B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
       S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
       A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
    D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
@@ -3875,8 +3875,8 @@ MA usage statistics:
    R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
    D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
             V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
-     Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
-        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
+      A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
+        D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
         A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
                                 and R. J. Harrison
                         "NWChem: Past, present, and future
@@ -3905,4 +3905,4 @@ MA usage statistics:
       T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone,
       M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang.
 
- Total times  cpu:     2521.6s     wall:     2521.6s
+ Total times  cpu:     3165.0s     wall:     3165.0s
diff --git a/contrib/add_Id b/contrib/add_Id
index f1e29732d71..641476600dc 100755
--- a/contrib/add_Id
+++ b/contrib/add_Id
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # add_Id
 # ------
diff --git a/contrib/add_Id_C b/contrib/add_Id_C
index b85668eb762..fa96e4d515d 100755
--- a/contrib/add_Id_C
+++ b/contrib/add_Id_C
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # Add the $Id: $ construct to a C file. For simplicity it is simply appended.
 #
diff --git a/contrib/add_Id_Fortran b/contrib/add_Id_Fortran
index b7719ca1d66..3abc8bbeaf9 100755
--- a/contrib/add_Id_Fortran
+++ b/contrib/add_Id_Fortran
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # Add the $Id: $ construct to a Fortran file. For simplicity it is simply appended.
 #
diff --git a/contrib/add_Id_Makefile b/contrib/add_Id_Makefile
index 0c0db740f00..22264fd6a38 100755
--- a/contrib/add_Id_Makefile
+++ b/contrib/add_Id_Makefile
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # Add the $Id: $ construct to a Makefile. For simplicity it is simply appended.
 # This is used to avoid adding the C-style construct in Makefile include files.
diff --git a/contrib/contributors/contributors b/contrib/contributors/contributors
index 50372d81fb9..193a313058d 100755
--- a/contrib/contributors/contributors
+++ b/contrib/contributors/contributors
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 function usage()
 {
     cat <<EOF
diff --git a/contrib/distro-tools/MacOSX.txt b/contrib/distro-tools/MacOSX.txt
index a62b2109041..096ec8aa94d 100644
--- a/contrib/distro-tools/MacOSX.txt
+++ b/contrib/distro-tools/MacOSX.txt
@@ -3,7 +3,7 @@ Here are a list of potential problems that you might run into:
 1.  Older compilers:
 older gfortran versions do not have fseek (added in  4.3.1), and you need it for some modules
 
--static-libgfortran is not supported by all versions (remove from contrib/distro-tools/build_nwchem, and enviroment)
+-static-libgfortran is not supported by all versions (remove from contrib/distro-tools/build_nwchem, and environment)
 
 Some versions use -arch, others use -m32/-m64 to determine if 32 or 64 bit application.
 
@@ -29,7 +29,7 @@ If you get an error about _FE_INEXACT, etc. being undefined, then add these line
 #endif
 
 4. Mixed arch *.a files.
-During the build process you might accidently generate a *.a file that is multi-arch.
+During the build process you might accidentally generate a *.a file that is multi-arch.
 This will cause link errors.
 If the wrong type of *.o is in the *.a, you can use "lipo" to remove it.
 
diff --git a/contrib/distro-tools/build_nwchem b/contrib/distro-tools/build_nwchem
index 86a05aa4322..2ea0e6707c4 100755
--- a/contrib/distro-tools/build_nwchem
+++ b/contrib/distro-tools/build_nwchem
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #export RELEASE=6.5
 function usage()
 {
diff --git a/contrib/distro-tools/build_nwchem_bin_distro b/contrib/distro-tools/build_nwchem_bin_distro
index a29a4727601..9d51e87afab 100755
--- a/contrib/distro-tools/build_nwchem_bin_distro
+++ b/contrib/distro-tools/build_nwchem_bin_distro
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 if [ $# != 3 ] ; then
   echo "Usage: $0 source-directory linux-version gcc-version"
   echo ""
diff --git a/contrib/distro-tools/build_nwchem_modules b/contrib/distro-tools/build_nwchem_modules
index 07d5ea3f288..304d7cc6d88 100755
--- a/contrib/distro-tools/build_nwchem_modules
+++ b/contrib/distro-tools/build_nwchem_modules
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # This script tests various builds to ensure that routines are stubbed 
 # properly when not needed. 
diff --git a/contrib/distro-tools/build_nwchem_src_distro b/contrib/distro-tools/build_nwchem_src_distro
index 3cf866a0cd8..9fe40baeb51 100755
--- a/contrib/distro-tools/build_nwchem_src_distro
+++ b/contrib/distro-tools/build_nwchem_src_distro
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 source=`pwd`/$1
 date=`date +%Y-%m-%d`
 revision=`svn info ${source} | grep Revision:`
diff --git a/contrib/dntmc/readme b/contrib/dntmc/readme
index 4e91c8cae88..25e4d546382 100644
--- a/contrib/dntmc/readme
+++ b/contrib/dntmc/readme
@@ -2,7 +2,7 @@ $Id$
 ****************************************************************
       Program averagehist_5
 
-      Reads in multiple *.MCdata files created by the DNTMC module.  Produces a file *.fdist.average.(tempfinal)K which contains some property distributions obtained from the *.MCdata files.  This code is specific to water clusters in generall.  However, it may be modified to obtain properties of other systems.
+      Reads in multiple *.MCdata files created by the DNTMC module.  Produces a file *.fdist.average.(tempfinal)K which contains some property distributions obtained from the *.MCdata files.  This code is specific to water clusters in general.  However, it may be modified to obtain properties of other systems.
       The properties include:  1.)   Oxygen - Oxygen distances  , 2.)  Hydrogen Bond Lengths, 3.)  Hydrogen Bond Angles measured as the bending angle (0 is linear) centered at the hydrogen atom., 4.)  Hydrogen Bond Angles measured as the bending angle (0 is linear) centered at the oxygen atom.,  5.)  Total Energy, 6.)  Energy decomposed into portions which come from structures with differing amounts of hydrogen bonding,  6.)  Estimated Dipole interaction energy, and 7.)  Absolute Dipole Moments projected onto principal rotational axies.
      The thermal averages of these properties along with other information is output to file *.fdist.average.(tempfinal)K.  This code is also capable of performing temperature scaling of the input data from the *.MCdata files which would allow the reading of *.MCdata files obtained at one temperature and producing properties at another temperature.
 
@@ -12,7 +12,7 @@ $Id$
 The input file contains the following fields.  These fields are separated by spaces or by newlines as in the following list.
 
       'file name prefix' ! defines the prefix for files which are both read and written
-      'Tempinit and Temp' !inital and final temperature (K) for scaled distributions
+      'Tempinit and Temp' !initial and final temperature (K) for scaled distributions
       'rmin and rmax' !grid min and max for O-O distance (Ang.)
       'natoms, nmcchains' !number of atoms per configuration and markov chains (files)
       'rcut' !cutoff of RConfig (All values .le.)
@@ -28,7 +28,7 @@ The input file contains the following fields.  These fields are separated by spa
 
      Running
 
-     The resulting binary should be run in the same location as the input and output files.  If a file is prepaired as input named inputfile.inp and the binary is named averagehist_5.x, the syntax to run this program is averagehist_5.x < inputfile.inp
+     The resulting binary should be run in the same location as the input and output files.  If a file is prepared as input named inputfile.inp and the binary is named averagehist_5.x, the syntax to run this program is averagehist_5.x < inputfile.inp
 
 ****************************************************************
       Program refinedistribution_5
@@ -41,7 +41,7 @@ The input file contains the following fields.  These fields are separated by spa
 The input file contains the following fields.  These fields are separated by spaces or by newlines as in the following list.
 
      'file name prefix' ! defines the prefix for files which are both read and written
-     'Init. Temp  and Final Temp' !inital and final temperature (K) for scaled distributions
+     'Init. Temp  and Final Temp' !initial and final temperature (K) for scaled distributions
      'rmin and rmax' !grid min and max for distribution (Ang.)
      'natoms and nmcchains' !number of atoms per configuration and markov chains (files)
 
@@ -51,12 +51,12 @@ The input file contains the following fields.  These fields are separated by spa
 
      Running
 
-      The resulting binary should be run in the same location as the input and output files.  If a file is prepaired as input named inputfile.inp and the binary is named refinedistribution_5.x, the syntax to run this program is refinedistribution_5.x < inputfile.inp
+      The resulting binary should be run in the same location as the input and output files.  If a file is prepared as input named inputfile.inp and the binary is named refinedistribution_5.x, the syntax to run this program is refinedistribution_5.x < inputfile.inp
 
 ****************************************************************
       Program Data_Analysis5
 
-      Reads in a distribution file (*.fdist) created by the DNTMC module.  This program wants this file to be names data_analysis.inp.  The results of the data_analysis are output to std output.  This code only supports homogenious nucleation, however, can be altered to include the possibility of different monomers.  For each entry in the (*.fdist) input file, 1.)  the number of configurations  2.)  Rcut  (Ang.)  3.)  Error in Rcut (Ang.)  4.)  Evaporation Rate constant (s^-1)  5.)  Error in Evaporation Rate Constant (s^-1)  6.)  Internal pressure (atm.)  7.)  Density (moles[cluster]/ml)
+      Reads in a distribution file (*.fdist) created by the DNTMC module.  This program wants this file to be names data_analysis.inp.  The results of the data_analysis are output to std output.  This code only supports homogeneous nucleation, however, can be altered to include the possibility of different monomers.  For each entry in the (*.fdist) input file, 1.)  the number of configurations  2.)  Rcut  (Ang.)  3.)  Error in Rcut (Ang.)  4.)  Evaporation Rate constant (s^-1)  5.)  Error in Evaporation Rate Constant (s^-1)  6.)  Internal pressure (atm.)  7.)  Density (moles[cluster]/ml)
 
       Input Information
 
@@ -76,7 +76,7 @@ except for some variables in the code itself which must be set.  They are as fol
 
      Running
 
-      The resulting binary should be run in the same location as the input files.  If a file is prepaired as input named inputfile.inp and the binary is named data_analysis5.x, the syntax to run this program is data_analysis5.x < inputfile.inp.  If the output needs to be saved to a file, this can be done with an output file named outputfile.out via: data_analysis5.x < inputfile.inp > outputfile.out
+      The resulting binary should be run in the same location as the input files.  If a file is prepared as input named inputfile.inp and the binary is named data_analysis5.x, the syntax to run this program is data_analysis5.x < inputfile.inp.  If the output needs to be saved to a file, this can be done with an output file named outputfile.out via: data_analysis5.x < inputfile.inp > outputfile.out
 
 
 
diff --git a/contrib/doi/doi.py b/contrib/doi/doi.py
index 2844b879b15..cfe7ce65b66 100755
--- a/contrib/doi/doi.py
+++ b/contrib/doi/doi.py
@@ -94,7 +94,7 @@ def lookup_dois(doi_table):
 def print_bibliography(bibliography):
     """Print the list of bibliography entries."""
     for reference in bibliography:
-        print( reference )
+        print(reference)
 
 def main ():
     """Run the whole thing (limited capability at the moment)"""
diff --git a/contrib/doi/txt2doi.py b/contrib/doi/txt2doi.py
index dac730b928c..15e7624998e 100755
--- a/contrib/doi/txt2doi.py
+++ b/contrib/doi/txt2doi.py
@@ -3,7 +3,7 @@
 # vi:ts=4:et
 
 # Collect DOI-s from text files and write the list of unique DOI-s.
-# DOI-s are indicated by the preceeding "DOI:" or "doi:" string.
+# DOI-s are indicated by the preceding "DOI:" or "doi:" string.
 
 from argparse import ArgumentParser
 import sys
@@ -76,7 +76,7 @@ def remove_duplicates(doi_table):
 def print_dois(doi_table):
     """Print the list of DOI-s."""
     for doi in doi_table:
-        print( doi )
+        print(doi)
 
 def main ():
     """Run the whole thing (limited capability at the moment)"""
diff --git a/contrib/doxygen/run_doxygen b/contrib/doxygen/run_doxygen
index 04280b57d05..0b895b69655 100755
--- a/contrib/doxygen/run_doxygen
+++ b/contrib/doxygen/run_doxygen
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # Doxygen run script for NWChem
 #
diff --git a/contrib/fde/freeze_thaw_example/clear_up.sh b/contrib/fde/freeze_thaw_example/clear_up.sh
index 1a569aac359..a29afb5179a 100755
--- a/contrib/fde/freeze_thaw_example/clear_up.sh
+++ b/contrib/fde/freeze_thaw_example/clear_up.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 
 rm -rf *.movecs *.gridpts.* *.db *.out.rhf
 
diff --git a/contrib/fde/freeze_thaw_example/freeze_thaw.sh b/contrib/fde/freeze_thaw_example/freeze_thaw.sh
index c18239c1397..1405e25cb66 100755
--- a/contrib/fde/freeze_thaw_example/freeze_thaw.sh
+++ b/contrib/fde/freeze_thaw_example/freeze_thaw.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 
 if [ ! -f h2o1.movecs ] || [ ! -f h2o2.movecs ]; then 
   mpirun -np 4 ~/Programs/nwchem-dev-new-build/bin/LINUX64/./nwchem dimer.nw > dimer.out.rhf;
diff --git a/contrib/getmem.nwchem b/contrib/getmem.nwchem
index 26655fbc518..35eaa5bf316 100755
--- a/contrib/getmem.nwchem
+++ b/contrib/getmem.nwchem
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # $Id$
 # this script tries to figure out no. of processors and RAM
diff --git a/contrib/git.nwchem/README.md b/contrib/git.nwchem/README.md
index 83c82d58ec3..5acd6a10d35 100644
--- a/contrib/git.nwchem/README.md
+++ b/contrib/git.nwchem/README.md
@@ -20,7 +20,7 @@ Date:   Mon Nov 27 14:14:54 2017 -0800
 
 svn replaced by git
     
-*  let's go back to the previos commit a7055a28bc6efa8e6ceff79ae541d5e0b8d8a8b8
+*  let's go back to the previous commit a7055a28bc6efa8e6ceff79ae541d5e0b8d8a8b8
 
 $ git reset --hard a7055a28bc6efa8e6ceff79ae541d5e0b8d8a8b8
 
diff --git a/contrib/git.nwchem/README_git_bits.md b/contrib/git.nwchem/README_git_bits.md
index 9813506a286..fa296f25106 100644
--- a/contrib/git.nwchem/README_git_bits.md
+++ b/contrib/git.nwchem/README_git_bits.md
@@ -26,7 +26,7 @@ Occasionally, we might want to get updates from master into branch *test* using:
 When ready to merge into master:
 
     git checkout master (we are now on master branch)  
-    git pull (make sure master is upto date)  
+    git pull (make sure master is up to date)  
     git merge test  
     If there are any conflicts, fix those files manually, commit the fixed files and then: (git merge abort if something seems wrong to abort the merge process)  
     git push  
diff --git a/contrib/git.nwchem/dotar68_git.sh b/contrib/git.nwchem/dotar68_git.sh
index 185c7ddb22c..4b035f34757 100755
--- a/contrib/git.nwchem/dotar68_git.sh
+++ b/contrib/git.nwchem/dotar68_git.sh
@@ -1,4 +1,4 @@
-#!/bin/bash 
+#!/usr/bin/env bash 
 rm -rf temp.`date +%Y%m%d`
 mkdir -p temp.`date +%Y%m%d`
 cd temp.`date +%Y%m%d`
diff --git a/contrib/git.nwchem/dotar_release.sh b/contrib/git.nwchem/dotar_release.sh
index 67c44f526d8..c3c4601aa70 100755
--- a/contrib/git.nwchem/dotar_release.sh
+++ b/contrib/git.nwchem/dotar_release.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 Vx=7
 Vy=0
 Vz=0
diff --git a/contrib/git.nwchem/download_count_releases.sh b/contrib/git.nwchem/download_count_releases.sh
index 7ac24986168..9d56f139442 100755
--- a/contrib/git.nwchem/download_count_releases.sh
+++ b/contrib/git.nwchem/download_count_releases.sh
@@ -1,3 +1,19 @@
-#!/bin/bash 
- curl -s https://api.github.com/repos/nwchemgit/nwchem/releases|egrep dow|sed 's/\"browser\_download\_url\":\ \"https:\/\/github.com\/nwchemgit\/nwchem\/releases\/download\///g' | sed 's/\"//g'
+#!/usr/bin/env bash
+if [[ $1 == "" ]]; then
+    user=nwchemgit
+else
+    user=$1
+fi
+if [[ $2 == "" ]]; then
+    repos=nwchem
+else
+    repos=$2
+fi
+echo downloads for $user/$repos
+echo https://api.github.com/repos/$user/$repos/releases
+curl -s https://api.github.com/repos/$user/$repos/releases|egrep -i down|sed 's/\"browser\_download\_url\":\ \"https:\/\/github.com\/$user\/$repos\/releases\/download\///g' | sed 's/\"//g'
+if [[ `uname -s` != 'Darwin' ]]; then
+    echo Total number of downloads
+    curl -s https://api.github.com/repos/$user/$repos/releases | egrep 'download_count'  | cut '-d:' -f 2 | sed 's/,/+/' | xargs echo | xargs  -n 1 -I{} echo {} 0 | bc
+fi
 # curl -s https://api.github.com/repos/nwchemgit/nwchem/releases|egrep dow|sed 's/\"browser\_download\_url\":\ \"https:\/\/github.com\/nwchemgit\/nwchem\/releases\/download\//g'
diff --git a/contrib/git.nwchem/generate_changelog.sh b/contrib/git.nwchem/generate_changelog.sh
index 6fa112fbeb1..8237f48f1fc 100755
--- a/contrib/git.nwchem/generate_changelog.sh
+++ b/contrib/git.nwchem/generate_changelog.sh
@@ -1,4 +1,4 @@
-#!/bin/bash -f
+#!/usr/bin/env bash -f
 #git log v6.8...v6.8-release --oneline --reverse
 #args are tag1 and tag2
 git log $1...$2 --oneline --reverse
diff --git a/contrib/mapointer_test/fix_include_files b/contrib/mapointer_test/fix_include_files
index c1f91d0a049..1381f252056 100755
--- a/contrib/mapointer_test/fix_include_files
+++ b/contrib/mapointer_test/fix_include_files
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # $Id$
 #
diff --git a/contrib/marat/nwchem-python/GenericAtom.py b/contrib/marat/nwchem-python/GenericAtom.py
index 69e88fe526c..b92e8e9bc77 100644
--- a/contrib/marat/nwchem-python/GenericAtom.py
+++ b/contrib/marat/nwchem-python/GenericAtom.py
@@ -21,8 +21,8 @@ def __init__(self,d):
 
         if d:
             if type(d) is not type({}):
-                print "wrong type ", type(d)
-                print "expecting", type({})
+                print("wrong type ", type(d))
+                print("expecting", type({}))
                 sys.exit(1)
             else:
                 self.dct  = d
@@ -77,15 +77,15 @@ def bonded(a1,a2):
     aline4="ATOM      2  O1                 -0.985  -1.156   1.840       -0.80           O"
 
     a=GenericAtom.fromPDBrecord(aline2)   
-    print a.groupTag()
-    print a.coord
-    print a.dct     
+    print(a.groupTag())
+    print(a.coord)
+    print(a.dct)
     b=GenericAtom.fromPDBrecord(aline3)
-    print b.coord
-    print b.dct         
-    print GenericAtom.bondlength(a,b),GenericAtom.bonded(a,b)
-    print a.covRadius()+b.covRadius()
+    print(b.coord)
+    print(b.dct)
+    print(GenericAtom.bondlength(a,b),GenericAtom.bonded(a,b))
+    print(a.covRadius()+b.covRadius())
     c=GenericAtom.fromPDBrecord(aline1)
-    print GenericAtom.bondlength(a,c),GenericAtom.bonded(a,c)
+    print(GenericAtom.bondlength(a,c),GenericAtom.bonded(a,c))
     c=GenericAtom.fromPDBrecord(aline4)    
-    print c.groupTag()
\ No newline at end of file
+    print(c.groupTag())
diff --git a/contrib/marat/nwchem-python/atom_params.py b/contrib/marat/nwchem-python/atom_params.py
index b62d0114891..facf8e4b5ec 100644
--- a/contrib/marat/nwchem-python/atom_params.py
+++ b/contrib/marat/nwchem-python/atom_params.py
@@ -41,7 +41,7 @@ def genProperty(a,d):
         try:
             return d[s1.group(1)],s1.group(1)
         except KeyError:
-            print "Cannot match name", a
+            print("Cannot match name", a)
             sys.exit(1)       
     
     @staticmethod 
@@ -517,7 +517,7 @@ def weight(s):
 
     
 if __name__ == '__main__':
-    print AtomParams.fullName(' H1  ')
-    print AtomParams.vdwRadius('h')
+    print(AtomParams.fullName(' H1  '))
+    print(AtomParams.vdwRadius('h'))
     
 
diff --git a/contrib/marat/nwchem-python/generic_atom.py b/contrib/marat/nwchem-python/generic_atom.py
index da81e85f2ed..86d55b55407 100644
--- a/contrib/marat/nwchem-python/generic_atom.py
+++ b/contrib/marat/nwchem-python/generic_atom.py
@@ -22,8 +22,8 @@ def __init__(self,d):
 
         if d:
             if type(d) is not type({}):
-                print "wrong type ", type(d)
-                print "expecting", type({})
+                print("wrong type ", type(d))
+                print("expecting", type({}))
                 sys.exit(1)
             else:
                 self.dct  = d
@@ -145,20 +145,20 @@ def bonded(a1,a2):
 #    aline4="ATOM      2  O1                 -0.985  -1.156   1.840       -0.80           O"
 #
 #    a=GenericAtom.fromPDBrecord(aline2)   
-#    print a.groupTag()
-#    print a.coord
-#    print a.dct     
+#    print(a.groupTag())
+#    print(a.coord)
+#    print(a.dct)
 #    b=GenericAtom.fromPDBrecord(aline3)
-#    print b.coord
-#    print b.dct         
-#    print GenericAtom.bondlength(a,b),GenericAtom.bonded(a,b)
-#    print a.covRadius()+b.covRadius()
+#    print(b.coord)
+#    print(b.dct)
+#    print(GenericAtom.bondlength(a,b),GenericAtom.bonded(a,b))
+#    print(a.covRadius()+b.covRadius())
 #    c=GenericAtom.fromPDBrecord(aline1)
-#    print GenericAtom.bondlength(a,c),GenericAtom.bonded(a,c)
+#    print(GenericAtom.bondlength(a,c),GenericAtom.bonded(a,c))
 #    c=GenericAtom.fromPDBrecord(aline4)    
-#    print c.groupTag()
+#    print(c.groupTag())
     aline6="O1                 -0.985  -1.156   1.140  0.0 0.0  "
     aline5="O1                 -0.985  -1.156   "
     d=GenericAtom.fromXYZrecord(aline6)
     d.translate([1.0,1.0,1.0])
-    print d
+    print(d)
diff --git a/contrib/marat/nwchem-python/generic_residue.py b/contrib/marat/nwchem-python/generic_residue.py
index baf63b8379f..f6fa443f05d 100644
--- a/contrib/marat/nwchem-python/generic_residue.py
+++ b/contrib/marat/nwchem-python/generic_residue.py
@@ -179,7 +179,7 @@ def hbonded1(res1,res2,**kwargs):
                         r = GenericAtom.bondlength(a1, a2)
                         if r < rOH:
                             plist.append([a1,a2])
-#        print "plist",plist
+#        print("plist",plist)
         for a1,a2 in plist:
             if a1.elemName()=='H':
                 res1,res2=res2,res1
@@ -217,7 +217,7 @@ def hbonded1_directed(res1,res2):
                         r = GenericAtom.bondlength(a1, a2)
                         if r < rOH:
                             plist.append([a1,a2])
-#        print "plist",plist
+#        print("plist",plist)
         for a1,a2 in plist:
             if a1.elemName()=='H':
                 res1,res2=res2,res1
@@ -277,7 +277,7 @@ def touching(res1,res2,rcut):
 #            return False
 #        a3 = res2.get_bonded(a2, 'O')[0]
 #        angle = GenericAtom.angle(a1, a2, a3)
-#        print r,angle
+#        print(r,angle)
 #        return angle>OHO
         
     @staticmethod
@@ -286,7 +286,7 @@ def distance1(res1,res2):
         for a1 in res1.byFilter():
             for a2 in res2.byFilter():
                 dr=min(dr,GenericAtom.bondlength(a1, a2))
-                print dr,a1.name(),a2.name()
+                print(dr,a1.name(),a2.name())
         return dr
         
     def byElement(self,name):
@@ -309,33 +309,33 @@ def size(self):
 #    aline2 = "ATOM      1  I1  IO3     1      -1.555  -0.350   0.333        1.39     I"
 #
 #    res0 = GenericResidue()
-#    print res0
+#    print(res0)
 #    a = GenericAtom.fromPDBrecord(aline2)
-#    print a
+#    print(a)
 #    res0.AddAtom(a)
-#    print res0.size()
+#    print(res0.size())
     
     res0 = GenericResidue.fromPDBfile("io3.pdb")
-    print res0
+    print(res0)
  
     res1 = GenericResidue.fromPDBfile("h2o-1.pdb")
-    print res1.signature()
-    print res0.signature()
+    print(res1.signature())
+    print(res0.signature())
     res1.guess_name()
-    print res1.name
+    print(res1.name)
     res0.guess_name()
-    print res0.name
+    print(res0.name)
     
-    print "distance test"
+    print("distance test")
     (r,a1,a2)=GenericResidue.distance(res0, res1)
-    print r, a1.name(), a2.name()
-    print res1.get_bonded(a2, "O")
+    print(r, a1.name(), a2.name())
+    print(res1.get_bonded(a2, "O"))
     name = None
-    print (filter(lambda a: name is None or a.elemName()==name,res1.atoms ))
-    print GenericResidue.hbonded(res0,res1)
-    print "HERE COMES PDB RECORD"
-    print res0.toPDBrecord(1)
+    print((filter(lambda a: name is None or a.elemName()==name,res1.atoms)))
+    print(GenericResidue.hbonded(res0,res1))
+    print("HERE COMES PDB RECORD")
+    print(res0.toPDBrecord(1))
 #    b = ResAtom.fromPDBrecord(aline1)
 #    res0.AddAtom(a)
 #    res0.AddAtom(b)
-#    print res0.toPDBrecord(atom_start=1)
\ No newline at end of file
+#    print(res0.toPDBrecord(atom_start=1))
diff --git a/contrib/marat/nwchem-python/my_system.py b/contrib/marat/nwchem-python/my_system.py
index f63901a808e..353f70e7b38 100644
--- a/contrib/marat/nwchem-python/my_system.py
+++ b/contrib/marat/nwchem-python/my_system.py
@@ -126,10 +126,10 @@ def create_graph_directed(self,name):
         G=nx.MultiDiGraph()
         for i,r in enumerate(self.reslist):
             G.add_node(i+1,name=r.name)
-        print G.nodes()
+        print(G.nodes())
         solvent = [n for n,d in G.nodes_iter(data=True) if d['name'] in ['WAT','HOH','WTR' ]]
         solute = [n for n,d in G.nodes_iter(data=True) if d['name'] not in ['WAT','HOH','WTR' ]]
-        print "solute",solute
+        print("solute",solute)
         
         nr = len(self.reslist)
         for i in range(nr):
@@ -149,18 +149,18 @@ def create_graph_directed(self,name):
                 if GenericResidue.spec_bonded(ri, rj):
                     G.add_edge(j+1,i+1,name="special")                     
          
-        print "all",[(u,v) for u,v,d in G.edges_iter(data=True)]                   
+        print("all",[(u,v) for u,v,d in G.edges_iter(data=True)])
         esolute = [(u,v,d) for u,v,d in G.edges_iter(data=True) if (u in solute or v in solute) and  d['name']=='hbond'  ]
-        print "solute-solute",esolute
+        print("solute-solute",esolute)
 
         esolute2 = [(u,v) for u,v,d in G.edges_iter(data=True) if (u in solute or v in solute) and  d['name']=='hbond2'  ]
-        print "double solute",esolute2
+        print("double solute",esolute2)
                 
         esolvent= [(u,v) for u,v,d in G.edges_iter(data=True) if (u in solvent and v in solvent) and  d['name']=='hbond']
-        print "solvent-solvent",esolvent       
+        print("solvent-solvent",esolvent)
 
         especial= [(u,v) for u,v,d in G.edges_iter(data=True) if d['name']=='special' ]
-        print especial      
+        print(especial)
         
         G=nx.relabel_nodes(G,lambda x: str(x))        
         pos0=nx.spectral_layout(G)
@@ -188,7 +188,7 @@ def create_graph_directed(self,name):
 #        T=nx.dfs_tree(G)
 #        print(sorted(T.edges(data=True)))
         nx.write_dot(G,"shell.dot")
-#        print "density=",nx.density(G)
+#        print("density=",nx.density(G))
         nx.write_gml(G, "test.gml")
 #        plt.show() # display
 #        return G
@@ -200,10 +200,10 @@ def create_graph(self,name):
         G=nx.MultiGraph()
         for i,r in enumerate(self.reslist):
             G.add_node(i+1,name=r.name)
-        print G.nodes()
+        print(G.nodes())
         solvent = [n for n,d in G.nodes_iter(data=True) if d['name'] in ['WAT','HOH','WTR' ]]
         solute = [n for n,d in G.nodes_iter(data=True) if d['name'] not in ['WAT','HOH','WTR' ]]
-        print "solute",solute
+        print("solute",solute)
         
         h = self.hbond_matrix1()
         nr = numpy.size(h,0)
@@ -217,18 +217,18 @@ def create_graph(self,name):
                 elif GenericResidue.spec_bonded(self.reslist[i], self.reslist[j]):
                     G.add_edge(i+1,j+1,name="special")                     
          
-        print "all",[(u,v) for u,v,d in G.edges_iter(data=True)]                   
+        print("all",[(u,v) for u,v,d in G.edges_iter(data=True)])
         esolute = [(u,v) for u,v,d in G.edges_iter(data=True) if (u in solute or v in solute) and  d['name']=='hbond'  ]
-        print esolute
+        print(esolute)
 
         esolute2 = [(u,v) for u,v,d in G.edges_iter(data=True) if (u in solute or v in solute) and  d['name']=='hbond2'  ]
-        print esolute2
+        print(esolute2)
                 
         esolvent= [(u,v) for u,v,d in G.edges_iter(data=True) if (u in solvent and v in solvent) and  d['name']=='hbond']
-        print esolvent       
+        print(esolvent)
 
         especial= [(u,v) for u,v,d in G.edges_iter(data=True) if d['name']=='special' ]
-        print especial      
+        print(especial)
                 
         pos0=nx.spectral_layout(G)
         pos=nx.spring_layout(G,iterations=500,pos=pos0)
@@ -254,7 +254,7 @@ def create_graph(self,name):
 #        T=nx.dfs_tree(G)
 #        print(sorted(T.edges(data=True)))
 #        nx.write_dot(G,"shell.dot")
-#        print "density=",nx.density(G)
+#        print("density=",nx.density(G))
   
 #        plt.show() # display
 #        return G
@@ -311,7 +311,7 @@ def create_simple_graph(self,name):
         G=nx.Graph()
         for i,r in enumerate(self.reslist):
             G.add_node(i+1,name=r.name)
-        print G.nodes()
+        print(G.nodes())
 
         
         h = self.hbond_matrix()
@@ -319,7 +319,7 @@ def create_simple_graph(self,name):
         for i in range(nr):
             for j in range(i+1,nr):
                 if GenericResidue.touching(self.reslist[i], self.reslist[j],2.8):
-                    print 'adding edge',i+1,j+1
+                    print('adding edge',i+1,j+1)
                     G.add_edge(i+1,j+1,name="special")                     
  
 #        pos0=nx.spectral_layout(G)
@@ -415,8 +415,8 @@ def groupAtoms(self):
                     
     def info(self):
         for tag,res in self.residues.iteritems():
-            print tag 
-            print res       
+            print(tag)
+            print(res)
     
 if __name__ == '__main__':
 #    sim0 = MySystem("test")
@@ -430,23 +430,23 @@ def info(self):
     
 #    
     sim1 = MySystem.from_file("w10-11.xyz")
-    print sim1.num_hbonds(rOH=2.18, HOH=138)
+    print(sim1.num_hbonds(rOH=2.18, HOH=138))
 #    sim1.create_graph_directed("test.png")
 #    sim1.toPDBfile("shell-1.pdb")       
 #    sim1.create_graph("shell.png")
 #    G=sim1.graph()
-#    print nx.density(G)
-#    print sim1.num_hbonds()[0]
+#    print(nx.density(G))
+#    print(sim1.num_hbonds()[0])
 #    dm=sim1.dist_matrix(2.8)
 #    chain0=[0]
 #    level=2
 #    chain1=[]
-#    print dm
+#    print(dm)
 #    for i in chain0:
 #        for j in range(i+1,25):
 #            if dm[i][j]==1:
 #                chain1.append([i,j])
-#    print chain1
+#    print(chain1)
 #    
 #    chain0=chain1
 #    chain1=[]
@@ -455,7 +455,7 @@ def info(self):
 #        for j in range(i+1,25):
 #            if dm[i][j]==1:
 #                chain1.append([i,j])
-#    print chain1
+#    print(chain1)
 # 
 #    slist=set() 
 #    while len(slist)<15:
@@ -469,7 +469,7 @@ def info(self):
 #    for i,s in enumerate(slist):
 #        filename = "cw9-%d.pdb"%(i)
 #        comment="-".join(["%s" % el for el in s])
-#        print s,filename,comment
+#        print(s,filename,comment)
 #        sim1.toPDBfile1(filename,s,comment)
 
 #    it = iter(slist)
@@ -479,7 +479,7 @@ def info(self):
 #    nx.draw_spring(H)
 #    plt.show()
 
-    print "finished"
+    print("finished")
     sys.exit(0)
     
 
@@ -488,17 +488,17 @@ def info(self):
 #    sim2 = MySystem.fromPDBfile("test.pdb")
 #    sim3 = MySystem.fromXYZfile("w2-test.xyz")
 #    sim3.groupAtoms()
-#    print sim1.residues["XYZ"]
+#    print(sim1.residues["XYZ"])
 #    sim1.connectAtoms()
 
     
 #    G=nx.Graph(hbond)
 #
 #    for i in range(nr):
-#        print i+1, hbond[i], sum(hbond[i])
+#        print(i+1, hbond[i], sum(hbond[i]))
 #        
-#    print nx.connected_components(G)
-#    print nx.clustering(G)
+#    print(nx.connected_components(G))
+#    print(nx.clustering(G))
 #    nx.write_dot(G,'file.dot')
 #    pos=nx.spring_layout(G)
 #    colors=range(20)
@@ -506,10 +506,10 @@ def info(self):
 #    nx.draw_spring(G)
 #    plt.show()
 #    plt.savefig("path.png")
-#    print "looking for cliques"
-#    print list(nx.find_cliques(G))
-#    print nx.number_connected_components(G)
-#    print sorted(nx.degree(G).values())
+#    print("looking for cliques")
+#    print(list(nx.find_cliques(G)))
+#    print(nx.number_connected_components(G))
+#    print(sorted(nx.degree(G).values()))
 #    
 #    sim1.toPDBfile("mytest.pdb")    
 #    try:
@@ -520,22 +520,22 @@ def info(self):
 #
 #    L=nx.generalized_laplacian(G)
 #    e=eigenvalues(L)
-#    print e
-#    print "pagerank"
+#    print(e)
+#    print("pagerank")
 #    d= nx.degree(G)
 #    for w in sorted(d, key=d.get, reverse=True):
-#      print w, d[w]
+#      print(w, d[w])
 
 #    T=nx.minimum_spanning_tree(G)
 #    print(sorted(T.edges(data=True)))
 #    print(nx.cycle_basis(G))
  #   nx.draw_spring(G)
  #   plt.show()
-#    print len(hbond)
+#    print(len(hbond))
     
 #    sim1.info()
 #    r=list(sim1.residues.itervalues())
-#    print r
+#    print(r)
 
 #    sim1 = MySystem.fromPDBfile("test.pdb")
 # 
diff --git a/contrib/marat/nwchem-python/my_utils.py b/contrib/marat/nwchem-python/my_utils.py
index 3dc191203d2..c0266c05bd5 100644
--- a/contrib/marat/nwchem-python/my_utils.py
+++ b/contrib/marat/nwchem-python/my_utils.py
@@ -37,13 +37,13 @@ def extract_random_clusters(filename,nres,prefix=None,nconf=15,with_residues=Non
         
         reslist.add(tuple(sorted(alist)))
         
-    print reslist
+    print(reslist)
     
     for i,s in enumerate(reslist):
         filename = "%s-%d.pdb"%(prefix,i)
         comment="-".join(["%s" % el for el in s])
         sim1.toPDBfile1(filename,s,comment)
-        print "generated cluster",s,"as",filename
+        print("generated cluster",s,"as",filename)
 
 
     
@@ -63,4 +63,4 @@ def idfun(x): return x
 if __name__ == '__main__':
     extract_random_clusters("shell-1.pdb",11,with_residues=[0,1,2])
     
-    
\ No newline at end of file
+    
diff --git a/contrib/marat/nwchem-python/pdbparser.py b/contrib/marat/nwchem-python/pdbparser.py
index 192f4b6061a..90a196298ea 100644
--- a/contrib/marat/nwchem-python/pdbparser.py
+++ b/contrib/marat/nwchem-python/pdbparser.py
@@ -28,7 +28,7 @@ def __init__(self):
     
     @staticmethod
     def record(name,buf):
-#        print inspect.getsource(PDBAtomParser.recordName)        
+#        print(inspect.getsource(PDBAtomParser.recordName))
         ir=PDBAtomParser.irec[name]
         atype=PDBAtomParser.atype[name]
         value = buf[ir[0]:ir[1]]
@@ -59,7 +59,7 @@ def record(name,buf):
     @staticmethod
     def getDict(buf):
 #        d = dict((name,PDBAtomParser.record(name,buf)) 
-#                 for name in PDBAtomParser.irec.iterkeys() )
+#                 for name in PDBAtomParser.irec.iterkeys())
         d={}
         for name in PDBAtomParser.irec.iterkeys():
             value=PDBAtomParser.record(name,buf)
@@ -82,11 +82,11 @@ def __str__(self):
     aline2="ATOM    588      GLU           -13.363  -4.163  -2.372  1.00  0.00"
     aline3="ATTM    588      GLU           -13.363  -4.163  -2.372  1.00  0.00"
     
-    print PDBAtomParser.record("name",aline2) 
-    print PDBAtomParser.record("name",aline1) 
-    print PDBAtomParser.getDict(aline1)
-    print PDBAtomParser.getDict(aline2)
-    print PDBAtomParser.getDict(aline3)
+    print(PDBAtomParser.record("name",aline2))
+    print(PDBAtomParser.record("name",aline1))
+    print(PDBAtomParser.getDict(aline1))
+    print(PDBAtomParser.getDict(aline2))
+    print(PDBAtomParser.getDict(aline3))
 
 
 #     1 -  6      Record name      "ATOM    "
@@ -120,4 +120,4 @@ def __str__(self):
 #    ATOM    294 2HG  GLU    18     -13.518  -3.769   0.084  1.00  0.00           H
                                           
 
-        
\ No newline at end of file
+        
diff --git a/contrib/marat/nwchem-python/pdbrecord.py b/contrib/marat/nwchem-python/pdbrecord.py
index b32a370cbd4..d2ae4a215f7 100644
--- a/contrib/marat/nwchem-python/pdbrecord.py
+++ b/contrib/marat/nwchem-python/pdbrecord.py
@@ -32,7 +32,7 @@ def field(name,buf):
         returns value of the "name" field in the provided "buf" buffer
         always returns None value if buffer is not of ATOM or HETATM type
         '''
-#        print inspect.getsource(PDBAtomRecord.fieldName)   
+#        print(inspect.getsource(PDBAtomRecord.fieldName))
         if not PDBAtomRecord.test(buf):
             return None     
         ir=PDBAtomRecord.irec[name]
@@ -91,12 +91,12 @@ def test(buf):
     aline2="ATOM    588      GLU           -13.363  -4.163  -2.372  1.00  0.00"
     aline3="ATTM    588      GLU           -13.363  -4.163  -2.372  1.00  0.00"
     
-    print PDBAtomRecord.field("name",'') 
-    print PDBAtomRecord.field("name",aline3) 
-    print PDBAtomRecord.dct(aline1)
-    print PDBAtomRecord.dct(aline2)
-    print PDBAtomRecord.dct(aline3)
-    print PDBAtomRecord.dct('')
+    print(PDBAtomRecord.field("name",''))
+    print(PDBAtomRecord.field("name",aline3))
+    print(PDBAtomRecord.dct(aline1))
+    print(PDBAtomRecord.dct(aline2))
+    print(PDBAtomRecord.dct(aline3))
+    print(PDBAtomRecord.dct(''))
 
 
 #     1 -  6      Record name      "ATOM    "
@@ -130,4 +130,4 @@ def test(buf):
 #    ATOM    294 2HG  GLU    18     -13.518  -3.769   0.084  1.00  0.00           H
                                           
 
-        
\ No newline at end of file
+        
diff --git a/contrib/marat/python/ResAtom.py b/contrib/marat/python/ResAtom.py
index d4c5f4a49c6..7f1aa371a37 100644
--- a/contrib/marat/python/ResAtom.py
+++ b/contrib/marat/python/ResAtom.py
@@ -99,25 +99,25 @@ def toPDBrecord(self,id_atom=1,id_res=0):
                                 
 if __name__ == '__main__':
     
-    print "creating first atom"
+    print("creating first atom")
     aline1="ATOM    588 1HG  GLU    18     -13.363  -4.163  -2.372  1.00  0.00           H"
-    print aline1
+    print(aline1)
     a = ResAtom.fromPDBrecord(aline1)   
-    print "it should come out as this"
-    print a
+    print("it should come out as this")
+    print(a)
     aline2="ATOM    589 2HG  GLU    18     -12.634  -3.023  -3.475  1.00  0.00           H"
 
-    print "creating second atom"
+    print("creating second atom")
     aline2="ATOM    589 2HG  GLU    18     -12.634  -3.023  -3.475  1.00  0.00           H"
-    print aline2
+    print(aline2)
     b = ResAtom.fromPDBrecord(aline2)   
-    print "it should come out as this"
-    print b
+    print("it should come out as this")
+    print(b)
 
-    print "The distance between these two atoms is", Atom.bondlength(a, b)
+    print("The distance between these two atoms is", Atom.bondlength(a, b))
     
-    print "PDB record for second atom with starting index 5 and resid 23" 
-    print b.toPDBrecord(id_atom=5,id_res=23)
+    print("PDB record for second atom with starting index 5 and resid 23")
+    print(b.toPDBrecord(id_atom=5,id_res=23))
 
     
 #    PDB ATOM RECORD FORMAT
diff --git a/contrib/marat/python/Residue.py b/contrib/marat/python/Residue.py
index d91f5dbee11..adb16378766 100644
--- a/contrib/marat/python/Residue.py
+++ b/contrib/marat/python/Residue.py
@@ -48,7 +48,7 @@ def AddAtom(self,a):
             self.name = a.resname
         else:
             if a.resname != self.name:
-                print "different names for the same residue index"
+                print("different names for the same residue index")
                 sys.exit(1)                             
         self.atoms.append(a)
         
@@ -61,4 +61,4 @@ def AddAtom(self,a):
     b = ResAtom.fromPDBrecord(aline1)
     res0.AddAtom(a)
     res0.AddAtom(b)
-    print res0.toPDBrecord(id_atom=4)
\ No newline at end of file
+    print(res0.toPDBrecord(id_atom=4))
diff --git a/contrib/marat/python/XYZ_file.py b/contrib/marat/python/XYZ_file.py
index 335ce17cd90..5b80c8a4804 100644
--- a/contrib/marat/python/XYZ_file.py
+++ b/contrib/marat/python/XYZ_file.py
@@ -20,9 +20,9 @@ def __init__(self,name=None):
             self.AtomPos = []
             self.AtomVel = []
             self.AtomId = []
-            print "am here"
+            print("am here")
         else:
-            print "loading file", name
+            print("loading file", name)
             self.LoadFile(name)
             
     def LoadFile(self,FileName):
@@ -103,6 +103,6 @@ def AppendFile(self,FileName):
 
 if __name__ == '__main__':
     a = XYZ_file("test.xyz")
-    print a.AtomPos[0]
-    print a.BondLength(1, 2)
+    print(a.AtomPos[0])
+    print(a.BondLength(1, 2))
     a.WriteFile("test1.xyz")
diff --git a/contrib/marat/python/atom_dictionary.py b/contrib/marat/python/atom_dictionary.py
index ae20e688db6..6e4d86d79a9 100644
--- a/contrib/marat/python/atom_dictionary.py
+++ b/contrib/marat/python/atom_dictionary.py
@@ -41,7 +41,7 @@ def genProperty(a,d):
         try:
             return d[s1.group(1)],s1.group(1)
         except KeyError:
-            print "Cannot match name", a
+            print("Cannot match name", a)
             sys.exit(1)       
     
     @staticmethod 
@@ -517,7 +517,7 @@ def weight(s):
 
     
 if __name__ == '__main__':
-    print AtomDictionary.fullName(' H1  ')
-    print AtomDictionary.vdwRadius('h')
+    print(AtomDictionary.fullName(' H1  '))
+    print(AtomDictionary.vdwRadius('h'))
     
 
diff --git a/contrib/marat/python/myatom.py b/contrib/marat/python/myatom.py
index 3ccc5d68030..b2f25c307a5 100644
--- a/contrib/marat/python/myatom.py
+++ b/contrib/marat/python/myatom.py
@@ -65,12 +65,12 @@ def bondlength(a1,a2):
     try:
         b = Atom.fromPDBrecord(aline1)
     except SystemExit:
-        print "error reading PDB line"
+        print("error reading PDB line")
         sys.exit(1)
     try:
         a = Atom.fromPDBrecord(aline2)
     except SystemExit:
-        print "error reading PDB line"
+        print("error reading PDB line")
         sys.exit(1)        
-    print "bondlength is", Atom.bondlength(a,b)
-    print "finished I am"
\ No newline at end of file
+    print("bondlength is", Atom.bondlength(a,b))
+    print("finished I am")
diff --git a/contrib/marat/python/myresidue.py b/contrib/marat/python/myresidue.py
index 47db0a94019..172a51e145b 100644
--- a/contrib/marat/python/myresidue.py
+++ b/contrib/marat/python/myresidue.py
@@ -26,7 +26,7 @@ def __str__(self):
             
     def AddAtom(self,a1):
         self.atoms.append(a1)
-        print self.atoms
+        print(self.atoms)
             
 if __name__ == '__main__':
     res0 = MyResidue("test")
@@ -36,9 +36,9 @@ def AddAtom(self,a1):
     try:
         b = Atom.fromPDBrecord(aline1)
     except SystemExit:
-        print "error reading PDB line"
+        print("error reading PDB line")
         sys.exit(1)
     res0.AddAtom(b)
 #    a = Atom.fromPDBrecord(aline2)
 #    sim0.AddAtom(a)
-    print res0
\ No newline at end of file
+    print(res0)
diff --git a/contrib/marat/python/mysystem.py b/contrib/marat/python/mysystem.py
index 7c1356c09d8..a11204e2147 100644
--- a/contrib/marat/python/mysystem.py
+++ b/contrib/marat/python/mysystem.py
@@ -56,13 +56,13 @@ def AddAtom(self,a1):
     try:
         b = ResAtom.fromPDBrecord(aline1)
     except SystemExit:
-        print "error reading PDB line"
+        print("error reading PDB line")
         sys.exit(1)
     sim0.AddAtom(b)
     a = ResAtom.fromPDBrecord(aline2)
     sim0.AddAtom(a)
     sim1 = MySystem.fromPDBfile("test.pdb")
-    print sim1.residues
+    print(sim1.residues)
 
     
 #    def AddAtom1(self,a1):
@@ -73,7 +73,7 @@ def AddAtom(self,a1):
 #            rmap[a1.resid]["atoms"]=[]
 #            rmap[a1.resid]["name"]=a1.resname
 #        if rmap[a1.resid]["name"]!=a1.resname:
-#            print "different names for the same residue index"
+#            print("different names for the same residue index")
 #            sys.exit(1)
 #        rmap[a1.resid]["atoms"].append(a1)
-#        print "added atom", a1.resid    
\ No newline at end of file
+#        print "added atom", a1.resid    
diff --git a/contrib/marat/python/myvector.py b/contrib/marat/python/myvector.py
index c03746c5a85..44dd965b67d 100644
--- a/contrib/marat/python/myvector.py
+++ b/contrib/marat/python/myvector.py
@@ -5,6 +5,7 @@
 '''
 import math
 from numpy import array
+from functools import reduce
 
 class Vector:
     def __init__(self, coord=[],name="Vector"):
@@ -24,7 +25,7 @@ def __mul__(self, value):
     __rmul__ = __mul__
     
     def __repr__(self): 
-        return `self.coord`
+        return repr(self.coord)
 
     def norm1(self, start=0):
         return reduce(lambda x,y: x + abs(y), self.coord, start)
@@ -45,17 +46,17 @@ def prod(self, start=1):
     
 def test():
     x = Vector([2, 4, 6])
-    print x + 3, 3 + x
-    print x * 4, 4 * x
-    print x.norm1(), x.prod()
+    print(x + 3, 3 + x)
+    print(x * 4, 4 * x)
+    print(x.norm1(), x.prod())
 
     y = Vector([1, 2, 3])
-    print x + y
-    print x * y
-    print x * y * 2
-    print x * y * x
+    print(x + y)
+    print(x * y)
+    print(x * y * 2)
+    print(x * y * x)
     
     z = Vector([1,1,1])
-    print z.length(), math.sqrt(3.0), z.size
+    print(z.length(), math.sqrt(3.0), z.size)
 
 if __name__ == '__main__': test()    # run my self-test code
diff --git a/contrib/marat/python/myvector3.py b/contrib/marat/python/myvector3.py
index bdc99486bd1..b9804f51e2a 100644
--- a/contrib/marat/python/myvector3.py
+++ b/contrib/marat/python/myvector3.py
@@ -51,7 +51,7 @@ def __sub__(self,y):
 if __name__ == '__main__':
     a = Vector(1.0,1.0,0.0)
     b = Vector(1.0,1.0,0.0)
-    print a
+    print(a)
     c=a-b
-    print c
-    print "Length ", c.length()
\ No newline at end of file
+    print(c)
+    print("Length ", c.length())
diff --git a/contrib/mkdocs/README.md b/contrib/mkdocs/README.md
index 78b45a126d7..e4aeb9dbefa 100644
--- a/contrib/mkdocs/README.md
+++ b/contrib/mkdocs/README.md
@@ -1,11 +1,24 @@
-## Install mkdocs https://www.mkdocs.org/
+# Updating the website https://nwchemgit.github.io using mkdocs
+
+The wiki source hosted on the repository https://github.com/nwchemgit/nwchem-wiki (and mirrored in https://github.com/nwchemgit/nwchem/wiki) is used to generated the content of the https://nwchemgit.github.io using [mkdocs](https://mkdocs.readthedocs.io/). 
+
+This directory contains scripts to generate the mkdocs content:  
+ - install_mkdocs.sh  
+ - build_website.sh  
+ - commit_changes.sh  
+ 
+ This scripts are used by the Github Action https://github.com/nwchemgit/nwchem-wiki/blob/master/.github/workflows/website_update.yml so that every time a new commit is pushed to the NWChem wiki, the content of the website  https://nwchemgit.github.io is updated.
+
+`IMPORTANT`: The Information below is for reference ONLY, since the wiki source is now automatically uploaded to the https://nwchemgit.github.io by means of the Github Action https://github.com/nwchemgit/nwchem-wiki/blob/master/.github/workflows/website_update.yml
+
+## Install mkdocs https://www.mkdocs.org/ (for reference ONLY)
 
 ```
  python3 -m pip install --user mkdocs
  python3 -m pip install --user mkdocs-material
 ``` 
 
-## Install the MkDocs plugin that simplifies internal links creation
+## Install the MkDocs plugin that simplifies internal links creation (for reference ONLY)
 
 ```
  git clone https://github.com/cmitu/mkdocs-altlink-plugin
@@ -13,30 +26,30 @@
  python3 -m pip install --user -e .
 ```
 
-## Install the  python-markdown-math plugin for MathJax (work in progress)
+## Install the  python-markdown-math plugin for MathJax (for reference ONLY)
 
 ```
 python3 -m pip  install --user python-markdown-math
 ```
-# Edit the configuration
+# Edit the configuration (for reference ONLY)
 ```
 mkdocs.yml
 ```
 https://www.mkdocs.org/#theming-our-documentation  
 https://www.mkdocs.org/user-guide/plugins/  
 
-## Checkout the Markdown source of the Wiki pages
+## Checkout the Markdown source of the Wiki pages (for reference ONLY)
 ```
 git clone https://github.com/nwchemgit/nwchem-wiki docs
 ```
 
-## Checkout the html files of the archive forum
+## Checkout the html files of the archive forum (for reference ONLY)
 ```
 git clone https://github.com/nwchemgit/archivedforum
 rsync -av archivedforum/Special_AWCforum docs/.
 ```
 
-## Test the changes 
+## Test the changes (for reference ONLY)
 
 The file `index.md` is the main file
 
@@ -74,7 +87,7 @@ mkdocs -v gh-deploy --config-file /path/to/mkdocs/mkdocs.yml --remote-branch mas
 Browse new web pages at
 https://nwchemgit.github.io/
 
-## tools for rendering latex math equations
+## tools for rendering latex math equations (for reference ONLY)
 
 * python-markdown-math
 https://github.com/mitya57/python-markdown-math
@@ -100,3 +113,4 @@ python3 -m pip install markdown-katex
 Not tried yet
 
 * more in https://github.com/Python-Markdown/markdown/wiki/Third-Party-Extensions
+
diff --git a/contrib/mkdocs/build_website.sh b/contrib/mkdocs/build_website.sh
index 2deefa756fc..60afda211b2 100755
--- a/contrib/mkdocs/build_website.sh
+++ b/contrib/mkdocs/build_website.sh
@@ -1,17 +1,32 @@
-#!/bin/bash
-MYPWD=`pwd`
-if [[ -z "${NWCHEM_TOP}" ]]; then
-    DIRMKDOCS=`dirname "$0"`
-    NWCHEM_TOP=`echo ${MYPWD}/${DIRMKDOCS} | sed -e 's/\/contrib\/mkdocs.*//' `
-fi
-echo NWCHEM_TOP is ${NWCHEM_TOP}
-if [[ "${MYPWD}" != ${NWCHEM_TOP}/contrib/mkdocs ]]; then
-    echo wrong dir
-    echo please cd to ${NWCHEM_TOP}/contrib/mkdocs
-    exit
-fi
-rsync -av archivedforum/Special_AWCforum docs/.
+#!/usr/bin/env bash
+#MYPWD=`pwd`
+#if [[ -z "${NWCHEM_TOP}" ]]; then
+#    DIRMKDOCS=`dirname "$0"`
+#    NWCHEM_TOP=`echo ${MYPWD}/${DIRMKDOCS} | sed -e 's/\/contrib\/mkdocs.*//' `
+#fi
+#echo NWCHEM_TOP is ${NWCHEM_TOP}
+#if [[ "${MYPWD}" != ${NWCHEM_TOP}/contrib/mkdocs ]]; then
+#    echo wrong dir
+#    echo please cd to ${NWCHEM_TOP}/contrib/mkdocs
+#    exit
+#fi
+#fresh clone of wiki
+if [ -d "docs" ]; then
+    echo ' WARNING'
+    echo ' since the docs directory is already present, '
+    echo ' it will not be updated'
+    echo ' '
+    cd docs
+else    
+rm -rf docs #archivedforum
+git clone --depth 1 git@github.com:nwchemgit/nwchem-wiki.git docs
 cd docs
+git clone --depth 1 git@github.com:nwchemgit/archivedforum.git
+mv archivedforum/Special_AWCforum .
+fi
+#rsync -av archivedforum/Special_AWCforum docs/.
+#cd docs
+#git pull
 while read fname; do
     ls "$fname"
     rm -f tmptmp.txt
@@ -21,22 +36,27 @@ while read fname; do
 done <../mathfiles.txt
 cd ..
 if [[ -z "${MKDOCS_SERVE}" ]]; then
+    #git clone --depth 1 https://github.com/nwchemgit/nwchemgit.github.io  nwchemgit.github.io_temp
 rm -rf nwchemgit.github.io_temp
-#git clone --depth 1 https://github.com/nwchemgit/nwchemgit.github.io  nwchemgit.github.io_temp
 git clone --depth 1 git@github.com:nwchemgit/nwchemgit.github.io.git nwchemgit.github.io_temp
 cd nwchemgit.github.io_temp
-mkdocs -v gh-deploy --config-file ../mkdocs.yml --remote-branch master
-echo "********"
-echo remember to apply preload.patch to nwchemgit.github.io
-echo "********"
+mkdocs  gh-deploy --config-file ../mkdocs.yml --remote-branch master
+#echo "********"
+#echo remember to apply preload.patch to nwchemgit.github.io
+#echo using the preload.sh script
+#echo "********"
 cd ..
 rm -rf  nwchemgit.github.io_temp
+elif [[ "${MKDOCS_SERVE}" == "B" ]]; then
+    echo 'building'
+    mkdocs build
 else
     mkdocs serve
 fi    
 # restore svg bits
-cd docs
-while read fname; do
-    ls "$fname"
-    mv "$fname".tmp $fname
-done <../mathfiles.txt
+rm -rf docs
+#cd docs
+#while read fname; do
+#    ls "$fname"
+#    mv "$fname".tmp $fname
+#done <../mathfiles.txt
diff --git a/contrib/mkdocs/commit_changes.sh b/contrib/mkdocs/commit_changes.sh
new file mode 100755
index 00000000000..2dc5c317785
--- /dev/null
+++ b/contrib/mkdocs/commit_changes.sh
@@ -0,0 +1,5 @@
+#!/bin/bash
+git config user.name "nwchemgit"
+git config user.email "nwchemgit@gmail.com"
+git commit -m website\ changes\ on\ `date +%a_%b_%d_%H:%M:%S_%Y` -a
+git diff --stat --cached origin/master
diff --git a/contrib/mkdocs/install_mkdocs.sh b/contrib/mkdocs/install_mkdocs.sh
new file mode 100755
index 00000000000..5714e0d8ac0
--- /dev/null
+++ b/contrib/mkdocs/install_mkdocs.sh
@@ -0,0 +1,8 @@
+#!/bin/bash
+python3 -m pip install --user mkdocs
+python3 -m pip install --user mkdocs-material
+git clone https://github.com/cmitu/mkdocs-altlink-plugin
+cd mkdocs-altlink-plugin
+python3 -m pip install --user -e .
+cd ..
+python3 -m pip install --user python-markdown-math
diff --git a/contrib/mkdocs/mathfiles.txt b/contrib/mkdocs/mathfiles.txt
index 573f96950ae..512314cbc50 100644
--- a/contrib/mkdocs/mathfiles.txt
+++ b/contrib/mkdocs/mathfiles.txt
@@ -1,2 +1 @@
 Density-Functional-Theory-for-Molecules.md
-ECP.md
diff --git a/contrib/mkdocs/mkdocs.yml b/contrib/mkdocs/mkdocs.yml
index cbd2bce9bd2..bc195dfc8e6 100644
--- a/contrib/mkdocs/mkdocs.yml
+++ b/contrib/mkdocs/mkdocs.yml
@@ -13,6 +13,8 @@ markdown_extensions:
     - toc:
         permalink: True
     - tables
+    - footnotes:
+        SEPARATOR: _footnote_
 #    - markdown_katex:
 #         no_inline_svg: True
 #         insert_fonts_css: True
@@ -28,14 +30,13 @@ plugins:
   - alternate-link
 nav:
       - 'NWChem Manual': Home.md
-      - 'How to download NWChem': Download.md
+      - 'How to download and install NWChem': Download.md
       - Quantum-Mechanical-Methods.md
       - Quantum-Molecular-Dynamics.md
       - 'Hybrid Approaches': Hybrid-Approaches.md
       - Other-Capabilities.md
       - 'NWChem Examples': Examples.md
-      - Supplementary-Information.md
-      - 'How to install NWChem': Compiling-NWChem.md
+      - 'How to Compile NWChem': Compiling-NWChem.md
       - Benchmarks.md
       - Known-Bugs.md
       - 'FAQ': FAQ.md
@@ -43,4 +44,6 @@ nav:
       - Forum.md
       - 'Archived Forum': Archived-Forum.md
       - 'EMSL Arrows': EMSL_Arrows.md
+      - Software-supporting-NWChem.md
+      - Supplementary-Information.md
       - 'Containers': Containers.md
diff --git a/contrib/mkdocs/preload.sh b/contrib/mkdocs/preload.sh
index 9b8b5e5ae26..b8cf68a00d1 100755
--- a/contrib/mkdocs/preload.sh
+++ b/contrib/mkdocs/preload.sh
@@ -1,7 +1,8 @@
-#!/bin/bash
+#!/usr/bin/env bash
   rm -rf nwchemgit.github.io_temp
   git clone --depth 1 git@github.com:nwchemgit/nwchemgit.github.io.git nwchemgit.github.io_temp
 cd nwchemgit.github.io_temp
   git pull
   patch -p1  < ../preload.patch 
   git pull;git commit -m preload index.html ; git push
+  rm -rf nwchemgit.github.io_temp
diff --git a/contrib/mkdocs/remove_svg.sh b/contrib/mkdocs/remove_svg.sh
index b16ca17d3ca..7fb834d02a9 100755
--- a/contrib/mkdocs/remove_svg.sh
+++ b/contrib/mkdocs/remove_svg.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 sed \
    -e  's/<img alt=\"\$\$/\$\$/' \
    -e  's/<img alt=\"\\(/\\(/' \
diff --git a/contrib/mov2asc/Makefile b/contrib/mov2asc/Makefile
index a6a01eab367..bb33a23fbbc 100644
--- a/contrib/mov2asc/Makefile
+++ b/contrib/mov2asc/Makefile
@@ -4,20 +4,35 @@
 # Tested on KSR, Cray-T3D
 # Requires NWCHEM_TARGET to be set.
 # Requires NWChem includes and library for MA (in libnwcutil.a)
-
-ifeq ($(NWCHEM_TARGET),CRAY-T3D) # (must run on MPP not host)
-   FFLAGS = -Wf"-dp" -Wp"-F" -Ccray-t3d 
+ifndef NWCHEM_TOP
+NWCHEM_TOP= $(shell dirname $(realpath $(lastword $(MAKEFILE_LIST)))| \
+ sed -e 's/\/contrib.*//' )
 endif
-
-ifeq ($(NWCHEM_TARGET),CRAY-T3E)
-   FFLAGS = -O 1 -d p -F
-   FC     = f90
+ifndef NWCHEM_TARGET
+  UNAME_S := $(shell uname -s)
+  ifeq ($(UNAME_S),Linux)
+    NWCHEM_TARGET=LINUX64
+  else ifeq ($(UNAME_S),Darwin)
+    NWCHEM_TARGET=MACX64
+  else
+error2:
+$(info     )
+$(info You must define NWCHEM_TARGET in your environment to be the name)
+$(info of the machine you wish to build for ... for example)
+$(info     setenv NWCHEM_TARGET SOLARIS)
+$(info Known targets are SOLARIS, ...)
+$(info See the INSTALL instructions for a complete list)
+$(error )
+  endif
 endif
 
+ifeq ($(FC),f77)
+  FC=gfortran
+endif
 ifeq ($(NWCHEM_TARGET),LINUX)
    FFLAGS = -fno-second-underscore
 endif
-ifeq ($(NWCHEM_TARGET),LINUX64)
+ifeq ($(NWCHEM_TARGET),$(findstring $(NWCHEM_TARGET), LINUX64 MACX64))
   ifeq ($(FC),gfortran)
    FFLAGS = -fdefault-integer-8
   else
@@ -26,9 +41,6 @@ ifeq ($(NWCHEM_TARGET),LINUX64)
   endif	
 endif
 
-ifeq ($(NWCHEM_TARGET),KSR)
-   FFLAGS = -r8
-endif
 
 ifeq ($(NWCHEM_TARGET),IBM)
    FFLAGS = -qEXTNAME
@@ -82,8 +94,18 @@ endif
 COMM_LIBS=  $(shell grep ARMCI_NETWORK_LIBS\ = ${NWCHEM_TOP}/src/tools/build/Makefile | cut -b 22-)
 LDFLAGS += $(COMM_LIBS)
 
-ifdef BLASOPT
-  LDFLAGS += $(BLASOPT)
+#ifdef BLASOPT
+#  LDFLAGS += $(BLASOPT)
+#endif
+#ifdef BLAS_LIB
+#  LDFLAGS += $(BLAS_LIB)
+#endif
+#ifdef BUILD_OPENBLAS
+#  LDFLAGS += -L$(NWCHEM_TOP)/src/libext/lib -lnwc_openblas -lpthread
+#endif
+ifneq ("$(wildcard ${NWCHEM_TOP}/src/tools/install/bin/ga-config)","")
+  LDFLAGS+=  $(shell ${NWCHEM_TOP}/src/tools/install/bin/ga-config --ldflags  )
+  LDFLAGS+=  $(shell ${NWCHEM_TOP}/src/tools/install/bin/ga-config --libs  )
 endif
 
 all:    mov2asc asc2mov
diff --git a/contrib/mov2asc/test/run_test b/contrib/mov2asc/test/run_test
index 40da7030008..854f2a3953f 100755
--- a/contrib/mov2asc/test/run_test
+++ b/contrib/mov2asc/test/run_test
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 if [ ${#NWCHEM_EXECUTABLE} -eq 0 ] ; then
   export NWCHEM_EXECUTABLE=`find ../../../bin -name nwchem`
 fi
diff --git a/contrib/Fixinclude b/contrib/obsolete/Fixinclude
old mode 100755
new mode 100644
similarity index 100%
rename from contrib/Fixinclude
rename to contrib/obsolete/Fixinclude
diff --git a/contrib/update_look b/contrib/obsolete/update_look
old mode 100755
new mode 100644
similarity index 100%
rename from contrib/update_look
rename to contrib/obsolete/update_look
diff --git a/contrib/parsers/nw_rtparse.py b/contrib/parsers/nw_rtparse.py
index cca13ea2bc1..d0b22e0080e 100644
--- a/contrib/parsers/nw_rtparse.py
+++ b/contrib/parsers/nw_rtparse.py
@@ -149,7 +149,7 @@ def check_args_determine_labels (opts):
         elif opts.polarization == "z":
             dataindex = 4
         else:
-            raise Exception ("Invalid polarization: {0}".format(polarization))
+            raise Exception ("Invalid polarization: {0}".format(opts.polarization))
     else:
         dataindex = 2
 
diff --git a/contrib/pdb_tools/pdb_large/README.md b/contrib/pdb_tools/pdb_large/README.md
index 5feafcd3163..d18cf220c4f 100644
--- a/contrib/pdb_tools/pdb_large/README.md
+++ b/contrib/pdb_tools/pdb_large/README.md
@@ -6,7 +6,7 @@ large format 6 digits can be used. However, for applications it is
 useful to be able to convert to and from the large format.
 
 The large format is specified by providing the PDB keyword "LRGPDB"
-before the first "ATOM" or "HETATM" keywork.
+before the first "ATOM" or "HETATM" keyword.
 
 This converter detects what format the input PDB file is in and 
 generates a PDB output file in the other format.
diff --git a/contrib/python/Gnuplot.py b/contrib/python/Gnuplot.py
index 31004942f93..e7dafbaf110 100644
--- a/contrib/python/Gnuplot.py
+++ b/contrib/python/Gnuplot.py
@@ -56,9 +56,9 @@
     Builtin PlotItem types:
         
     * 'Data(array1)' -- data from a Python list or NumPy array
-                      (permits additional option 'cols' )
+                      (permits additional option 'cols')
     * 'File("filename")' -- data from an existing data file (permits
-                      additional option 'using' )
+                      additional option 'using')
     * 'Func("exp(4.0 * sin(x))")' -- functions (passed as a string
                       for gnuplot to evaluate)
     * 'GridData(m, x, y)' -- data tabulated on a grid of (x,y) values
@@ -245,7 +245,7 @@ class Func(PlotItem):
 
         gnuplot> plot sin(x)
 
-    The argument to the contructor is a string which is a expression.
+    The argument to the constructor is a string which is a expression.
     Example:
 
         g.plot(Func("sin(x)", with_="line 3"))
@@ -302,10 +302,10 @@ def write_array(f, set,
     A general recursive array writer.  The last four parameters allow a
     great deal of freedom in choosing the output format of the
     array.  The defaults for those parameters give output that is
-    gnuplot-readable.  But using, for example, ( ',', '{', '}', ',\\n'
-    ) would output an array in a format that Mathematica could
-    read.  item_sep should not contain '%' (or if it does, it should be
-    escaped to '%%' ) since item_sep is put into a format string.
+    gnuplot-readable.  But using, for example, ( ',', '{', '}', ',\\n')
+    would output an array in a format that Mathematica could read.
+    item_sep should not contain '%' (or if it does, it should be
+    escaped to '%%') since item_sep is put into a format string.
 
     """
 
@@ -398,7 +398,7 @@ def __init__(self, file, using=None, **keyw):
         '<file>' can be either a string holding the filename of an
         existing file, or it can be an object of a class derived from
         'AnyFile' (such as a 'TempArrayFile').  Keyword arguments
-        recognized (in addition to those recognized by 'PlotItem' ):
+        recognized (in addition to those recognized by 'PlotItem'):
 
             'using=<n>' -- plot that column against line number
             'using=<tuple>' -- plot using a:b:c:d etc.
@@ -611,7 +611,7 @@ class Gnuplot:
               options; a string, which is plotted as a Func; or
               anything else, which is plotted as a Data.
     'hardcopy' -- replot the plot to a postscript file (if filename
-                  argument is specified) or pipe it to lpr othewise.
+                  argument is specified) or pipe it to lpr otherwise.
                   If the option `color' is set to true, then output
                   color postscript.
     'replot' -- replot the old items, adding any arguments as
@@ -769,7 +769,7 @@ def splot(self, *items):
         'splot(item, ...)' -- Clear the current plot and create a new
                 3-d plot containing the specified items.  Arguments can
                 be of the following types:
-        'PlotItem' (e.g., 'Data', 'File', 'Func', 'GridData' ) -- This
+        'PlotItem' (e.g., 'Data', 'File', 'Func', 'GridData') -- This
                 is the most flexible way to call plot because the
                 PlotItems can contain suboptions.  Moreover, PlotItems
                 can be saved to variables so that their lifetime is
diff --git a/contrib/python/README b/contrib/python/README
index 50d4040cee8..ad80c24cdee 100644
--- a/contrib/python/README
+++ b/contrib/python/README
@@ -1,4 +1,4 @@
-A collection of miscelaneous Python scripts and test cases 
+A collection of miscellaneous Python scripts and test cases 
 that have been partially tested.
 
 IMPORTANT:
diff --git a/contrib/python/dplot.py b/contrib/python/dplot.py
index 865e0e58413..d9964ddeaa2 100644
--- a/contrib/python/dplot.py
+++ b/contrib/python/dplot.py
@@ -3,7 +3,7 @@
 
 '''
 A simple class and helper functions to read and compute with a
-Guassian cube file as produced by NWChem with the DPLOT module.
+Gaussian cube file as produced by NWChem with the DPLOT module.
 It can read the file (or tabulate any function) and then compute the
 value at an arbitrary interior point using tri-linear interpolation.
 
@@ -116,7 +116,7 @@ def read_i_f_f_f(f):
     return int(line[0]), float(line[1]), float(line[2]), float(line[3])
 
 def read_atom(f):
-    ''' Read line from Guassian cube file containing atomic info '''
+    ''' Read line from Gaussian cube file containing atomic info '''
     line = f.readline().lstrip().rstrip().split()
     return int(line[0]), (float(line[2]), float(line[3]), float(line[4]))
 
diff --git a/contrib/python/mathutil.py b/contrib/python/mathutil.py
index dd80cfed358..83043e5bb13 100644
--- a/contrib/python/mathutil.py
+++ b/contrib/python/mathutil.py
@@ -94,7 +94,7 @@ def numderiv(func,x,step,eps):
     
     Some care is taken to adjust the step so that the gradient and
     Hessian diagonal are estimated with about 4 digits of precision
-    but some noise is unavaoidable due either to the noise in the
+    but some noise is unavoidable due either to the noise in the
     function or cubic/higher terms in the Taylor expansion.
     '''
     
diff --git a/contrib/python/nwgeom.py b/contrib/python/nwgeom.py
index b446811851e..bda00765af2 100644
--- a/contrib/python/nwgeom.py
+++ b/contrib/python/nwgeom.py
@@ -57,7 +57,7 @@ def geom_set_coords(name,coords):
 
 def bond_length(i,j):  # atoms numbered 1,2,...
   #
-  # Return the distance betwen atoms i and j in user
+  # Return the distance between atoms i and j in user
   # units in the default geometry
   #
   coords = geom_get_coords('geometry')
diff --git a/contrib/python/office.py b/contrib/python/office.py
index 76601914e26..f736b3c641d 100755
--- a/contrib/python/office.py
+++ b/contrib/python/office.py
@@ -10,7 +10,7 @@
 
 class Excel:
     '''
-    Wrapper for MS Excel derived from that in Python Programing on Win32
+    Wrapper for MS Excel derived from that in Python Programming on Win32
     '''
     def __init__(self,filename=None):
         '''
@@ -125,7 +125,7 @@ def setRange(self, data, row1=1, col1=1, row2=None, col2=None, sheet=1):
         
         Optionally, you specify only the top-left corner of range in
         row1, cell1 and specify row2<=0 - the other coordinate is figured
-        out from the dimension of the data.  This can always be overriden by
+        out from the dimension of the data.  This can always be overridden by
         specifying the full range coordinates.
 
         If no coordinates are given, the data is put into the top left
@@ -146,7 +146,7 @@ def setRange(self, data, row1=1, col1=1, row2=None, col2=None, sheet=1):
 
     def getContiguousRange(self, row1, col1, sheet=1):
         '''
-        Returns data in the range which forms a continguous
+        Returns data in the range which forms a contiguous
         block with top-left corner in cell (row1,col1).
         
         Starting from the specified cell, scan down/across
@@ -208,14 +208,14 @@ def chartSelectedRange(self,
 
         charttype = 'xy'   ... XY scatter plot with lines and points.
         .           First series is X.  Others are y1, y2, etc.
-        .         = 'surface' ... Surfce plot of a scalar function of
+        .         = 'surface' ... Surface plot of a scalar function of
         .           two variables.  Data should be a grid of the function.
         .         = 'contour' or 'colorcontour' ... Contour plot of a scalar
         .           function of two variables.  Data should be a grid of
         .           values.
         xmin and xmax = min/max values of the x or category axis
         .         It defaults to autoscale by Excel.  This only applies to
-        .         XY plots (since the surfce/contor plots do not use
+        .         XY plots (since the surface/contor plots do not use
         .         values for the category axes ... they use string labels)
         ymin and ymax = min/max values of the y or value axis
         .         It defaults to auto by Excel.  Applies to all charts.
@@ -239,7 +239,7 @@ def chartSelectedRange(self,
         try:
             charttype = charttypes[charttype]
         except KeyError:
-            print('Excel.chartSelectedRange: Unkown charttype', charttype, ' defaulting to XY')
+            print('Excel.chartSelectedRange: Unknown charttype', charttype, ' defaulting to XY')
             charttype = charttypes['xy']
 
         # Make the chart and set how the data will be interpreted
@@ -307,21 +307,21 @@ def chartData(self, data, row1=1, col1=1, sheet=1, **keys):
 
     def a1(self, row, col, absrow=0, abscol=0):
         '''
-        Return a string that may be used to adress the cell in
-        a formula.  The row and/or column adress may be made absolute
+        Return a string that may be used to address the cell in
+        a formula.  The row and/or column address may be made absolute
         by setting absrow/col to true values.
         
-        Internally we are adressing cells in the spreadsheet using
+        Internally we are addressing cells in the spreadsheet using
         integers (row,col), which is what Excel calls R1C1 style
         references.  But, unless the user has turned-on R1C1 style
-        adressing (unlikely!) this will not work in formulae
-        so we must translate to the usual adressing style, called A1,
+        addressing (unlikely!) this will not work in formulae
+        so we must translate to the usual addressing style, called A1,
         which uses letters for the columns and numbers for the rows,
         writing the column index first.
 
         E.g., A1 = R1C1 = (1,1), and B3 = R3C2 = (3,2).
 
-        Absolute adresses are preceded with a $ symbol.
+        Absolute addresses are preceded with a $ symbol.
         '''
         ar = ac = ''
         if absrow: ar = '$'
diff --git a/contrib/qmd_tools/README b/contrib/qmd_tools/README
index f76ad7b0306..a9143474744 100644
--- a/contrib/qmd_tools/README
+++ b/contrib/qmd_tools/README
@@ -4,7 +4,7 @@ the LAPACK/BLAS included with NWChem. The makefile requires NWCHEM_TOP to be def
 Code for computing the IR spectrum and vibrational density of states from the 
 time correlation functions of the dipole moment and atomic momenta, respectively.
 The harmonic approximation quantum correction (see J. Chem. Phys. 121, 3973 (2004)) 
-is applied to the IR spectrum (the spectrum is also ouput without the correction). 
+is applied to the IR spectrum (the spectrum is also output without the correction). 
 If option -align is specified, every frame in the trajectory will be aligned with 
 the first frame and a new trajectory will be output containing the aligned frames.
 
diff --git a/contrib/quasar/yaml_driver b/contrib/quasar/yaml_driver
index b89dfeb95ba..a5fd02bcba8 100644
--- a/contrib/quasar/yaml_driver
+++ b/contrib/quasar/yaml_driver
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 
 inputFile=$(basename -- "$1")
 inputFile="${inputFile%.*}"
diff --git a/contrib/robodoc/run_robodoc b/contrib/robodoc/run_robodoc
index 97958065ee4..26cab596424 100755
--- a/contrib/robodoc/run_robodoc
+++ b/contrib/robodoc/run_robodoc
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # Designed to use Robodoc 4.99.38
 #
diff --git a/contrib/svn_expand_Id b/contrib/svn_expand_Id
index c5242e3ee71..7d6fb8a0ed9 100755
--- a/contrib/svn_expand_Id
+++ b/contrib/svn_expand_Id
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # $Id$
 #
diff --git a/contrib/validate/get_tests.bash b/contrib/validate/get_tests.bash
index e066213f5bf..fdbcea17c09 100755
--- a/contrib/validate/get_tests.bash
+++ b/contrib/validate/get_tests.bash
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # get_tests.bash
 # --------------
diff --git a/contrib/validate/validate b/contrib/validate/validate
index 6703404c8a5..702ce88e6f8 100755
--- a/contrib/validate/validate
+++ b/contrib/validate/validate
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # Validate
 # ========
diff --git a/contrib/xeonphi/build4xeonphi.sh b/contrib/xeonphi/build4xeonphi.sh
index 45d962b0c8a..cbd63a7882c 100755
--- a/contrib/xeonphi/build4xeonphi.sh
+++ b/contrib/xeonphi/build4xeonphi.sh
@@ -1,4 +1,4 @@
-#!/bin/bash -f
+#!/usr/bin/env bash -f
 cd nwchem-6.5
 export NWCHEM_TOP=`pwd`
 export NWCHEM_TARGET=LINUX64
diff --git a/src/GNUmakefile b/src/GNUmakefile
index 498ec7f53f0..5f7167d37fa 100644
--- a/src/GNUmakefile
+++ b/src/GNUmakefile
@@ -249,4 +249,17 @@ ifdef SUBDIRS
 	done
 endif
 
-
+.PHONY:	install
+install: link
+	@test $${INSTALL_PREFIX?Please set the environment variable INSTALL_PREFIX}
+	@echo install_prefix is $(INSTALL_PREFIX)
+	@mkdir -p $(INSTALL_PREFIX)/bin  $(INSTALL_PREFIX)/share
+	@cp $(BINDIR)/$(NWBINNAME) $(INSTALL_PREFIX)/bin/.
+	@cp -r basis/libraries $(INSTALL_PREFIX)/share/.
+	@cp -r nwpw/libraryps $(INSTALL_PREFIX)/share/.
+	@cp -r data $(INSTALL_PREFIX)/share/.
+	@ls -l $(INSTALL_PREFIX)
+	@ls -l $(INSTALL_PREFIX)/bin
+	@ls -l $(INSTALL_PREFIX)/share
+	@echo set NWCHEM_BASIS_LIBRARY=$(INSTALL_PREFIX)/share/libraries/
+	@echo set NWCHEM_NWPW_LIBRARY=$(INSTALL_PREFIX)/share/libraryps/
diff --git a/src/HOWtoTAG b/src/HOWtoTAG
deleted file mode 100644
index 072bc666bc1..00000000000
--- a/src/HOWtoTAG
+++ /dev/null
@@ -1,34 +0,0 @@
-
-Several people have asked me how to move new directories or files
-from the development tree to the release tree.  Here's how
-
-Directories have no version information associated with them; only the
-files in directories are under control.   So, once you have added
-and commited your directory to the development tree as usual,
-all that you need to do to propagate this to the release tree is
-to insert the tag and branch information.  Still in your checked
-out DVELOPMENT version
-
-   cvs tag release-3-2-1 newdir
-   cvs tag -r release-3-2-1 -b release-3-2-1-patches newdir
-
-The repository has been modifed to include the tag and branch info
-but your copy of the files are STILL the development branch.
-
-To check out the release branch you need to follow the instructions
-frommy previous email.  Go into your release tree and
-
-  cvs update -d -r release-3-2-1-patches newdir
-
-You can verify the state of all files in the newdir by
-
-  cvs status newdir
-
-This will print out the version and sticky tag info for each file 
-in newdir.  If you have the release tree you should ssee sticky tags
-of release-3-2-1-patches, but in the development tree it should say
-none.
-
-Simple, isn't it.
-
-Robert
diff --git a/src/NWints/api/GNUmakefile b/src/NWints/api/GNUmakefile
index db77c05c8dd..fd75ea5dae1 100644
--- a/src/NWints/api/GNUmakefile
+++ b/src/NWints/api/GNUmakefile
@@ -51,7 +51,8 @@ endif
           int_giaotv10.o int_giaobq10.o int_giao_2e.o  int_pso.o	\
           int_dso.o intd_1epot.o \
           intd_1epot_cosmo.o \
-          int_veloc.o    int_angmom.o   int_giaos100.o
+          int_veloc.o    int_angmom.o   int_giaos100.o \
+	  cosmo_screen.o
 
     OBJ_OPTIMIZE = int_hf1sp.o int_l2e4c.o intb_init4c.o intb_2e4c.o \
                    int_2e4c.o
diff --git a/src/NWints/api/cosmo_screen.F b/src/NWints/api/cosmo_screen.F
new file mode 100644
index 00000000000..a379ba0dc9b
--- /dev/null
+++ b/src/NWints/api/cosmo_screen.F
@@ -0,0 +1,57 @@
+      subroutine cosmo_screen(
+     &               Axyz,Aprims,Acoefs,NPA,NCA,La,
+     &               Bxyz,Bprims,Bcoefs,NPB,NCB,Lb,
+     &               Cxyz, zan, nefc, skip )
+
+      Implicit none
+
+      double precision pi,explim
+      Parameter (PI=3.1415926535898d0)
+      Parameter (EXPLIM=100.d0)
+#include "apiP.fh"
+
+      Logical skip
+
+      integer npa,nca,la,npb,ncb,lb,nefc
+      double precision axyz(3),bxyz(3),cxyz(3,nefc)
+      double precision aprims(npa),acoefs(npa,nca)
+      double precision bprims(npb),bcoefs(npb,ncb)
+      double precision zan(nefc)
+
+      double precision n3over2,logpix15
+      double precision eps_small
+      parameter (eps_small=1d-32)
+      double precision const
+
+      integer mpa,mpb
+      double precision a,b,abi,beta,r2,over
+
+      if(val_int_acc.lt.eps_small)  then
+         const = log(pi)-log(eps_small)
+      else
+         const = log(pi)-log(val_int_acc)
+      endif
+
+      R2 = (Axyz(1) - Bxyz(1))**2 +
+     $     (Axyz(2) - Bxyz(2))**2 +
+     $     (Axyz(3) - Bxyz(3))**2
+
+      skip = .true.
+
+      do mpa = 1,NPA
+        a = Aprims(mpa)
+        do mpb = 1,NPB
+          b = Bprims(mpb)
+         
+          abi = 1.0d0/(a+b)
+          beta = a*b*abi
+
+          if (beta*r2 .lt. const+log(abi)) then
+            skip = .false.
+            return
+          endif
+
+        enddo
+      enddo
+
+      end subroutine
diff --git a/src/NWints/api/int_1estv.F b/src/NWints/api/int_1estv.F
index b87af6118b4..9228a14f0c0 100644
--- a/src/NWints/api/int_1estv.F
+++ b/src/NWints/api/int_1estv.F
@@ -823,6 +823,9 @@ subroutine int_1eefc(i_basis,ish,j_basis,jsh,lscr,scr,lstv,S,T,V,
       integer i_nbf_x, j_nbf_x
       integer i_nbf_s, j_nbf_s
 c
+      logical oskip
+      integer nintlocal
+
       integer WarnP
       save WarnP
       data WarnP /0/
@@ -946,6 +949,21 @@ subroutine int_1eefc(i_basis,ish,j_basis,jsh,lscr,scr,lstv,S,T,V,
      +  call errquit("int_1eefc: bq_index_coord failed",iefc_c,uerr)
       if (.not.bq_index_charge(cosmo_bq_efc,iefc_q))
      +  call errquit("int_1eefc: bq_index_charge failed",iefc_q,uerr)
+
+      call cosmo_screen(
+     &      coords(1,i_cent,i_geom),dbl_mb(mb_exndcf(i_iexp,ibas)),
+     &      dbl_mb(mb_exndcf(i_icfp,ibas)), i_prim, i_gen, Li,
+     &      coords(1,j_cent,j_geom),dbl_mb(mb_exndcf(j_iexp,jbas)),
+     &      dbl_mb(mb_exndcf(j_icfp,jbas)), j_prim, j_gen, Lj,
+     &      dbl_mb(iefc_c),dbl_mb(iefc_q), nefc,  oskip)
+
+      if (oskip) then
+        nintlocal = i_gen*j_gen*(li+1)*(li+2)*(lj+1)*(lj+2)/4
+        if (doS) s(:) = 0d0
+        if (doT) t(:) = 0d0
+        if (doV) v(1:nintlocal) = 0d0
+        return
+      endif
 c
 c     Pick up the array we created and zeroed in cosmo_initialize
 c
@@ -960,6 +978,8 @@ subroutine int_1eefc(i_basis,ish,j_basis,jsh,lscr,scr,lstv,S,T,V,
       onw1e_ok = cando_nw_1e(i_basis,ish,0)
      &    .and. cando_nw_1e(j_basis,jsh,0)
 c
+      !write(*,*) " *** int_1eefc ",ohnd_ok,onw_ok,onw1e_ok
+
       if (orel) then
         call rel_onel (
      &      coords(1,i_cent,i_geom),
@@ -1322,6 +1342,8 @@ subroutine int_1eefc1(i_basis,ish,j_basis,jsh,lscr,scr,lstv,S,T,V,
       onw_ok = cando_nw(i_basis,ish,0) .and. cando_nw(j_basis,jsh,0)
       onw1e_ok = cando_nw_1e(i_basis,ish,0)
      &    .and. cando_nw_1e(j_basis,jsh,0)
+
+      write(*,*) " *** int_1eefc1",ohnd_ok, onw_ok, onw1e_ok
 c
 c     get external charges here (MV)
 c     ------------------------------
diff --git a/src/NWints/api/intd_1epot_cosmo.F b/src/NWints/api/intd_1epot_cosmo.F
index 832c4c51ad2..04247cf74a7 100644
--- a/src/NWints/api/intd_1epot_cosmo.F
+++ b/src/NWints/api/intd_1epot_cosmo.F
@@ -48,7 +48,7 @@
 C> last equation. 
 c
       subroutine intd_1epot_cosmo(i_basis,ish,j_basis,jsh,lscr,scr,
-     &           lH1a,H1a,efc_c,efc_q,nefc)
+     &           lH1a,H1a,efc_c,efc_q,zeros,nefc)
 C $Id$
       implicit none
 #include "stdio.fh"
@@ -117,6 +117,7 @@ subroutine intd_1epot_cosmo(i_basis,ish,j_basis,jsh,lscr,scr,
       integer nefc      !< [Input] the number of COSMO charges
       double precision efc_c(3,nefc) !< [Input] COSMO charge coordinates
       double precision efc_q(nefc) !< [Input] COSMO charges
+      double precision zeros(nefc) 
       double precision scr(lscr) !< [Input] scratch array
       double precision H1a(*)    !< [Output] derivative integrals
 c
@@ -126,22 +127,18 @@ subroutine intd_1epot_cosmo(i_basis,ish,j_basis,jsh,lscr,scr,
       nat = ncenter(ibs_geom((i_basis + Basis_Handle_Offset)))
 c
       nint = int_nint_cart(i_basis,ish,j_basis,jsh,0,0,0,0)
-      if (nint*3*nat.gt.lH1a) then
-        write(luout,*) 'nint*3*nat = ',nint*3*nat
+      if (nint*9.gt.lH1a) then
+        write(luout,*) 'nint*3*nat = ',nint*9
         write(luout,*) 'lH1a       = ',lH1a
         call errquit('intd_1eh1: nint>lH1a error',911, INT_ERR)
       endif
-c
-      offset = nint*3*2       ! scratch for Ta array in intd_1eh1P routine
-      scrsize = lscr - offset ! new scratch array size
-      offset = offset + 1     ! increment for passing to intd_1eh1P
 c
       call intd_1epotP_cosmo(i_basis,ish,j_basis,jsh,
-     &       scrsize,scr(offset),nint,H1a,efc_c,efc_q,nefc)
+     &       lscr,scr,nint,H1a,efc_c,efc_q,zeros,nefc)
 c
       end
       subroutine intd_1epotP_cosmo(i_basis,ish,j_basis,jsh,lscr,scr,
-     &       nint,H1a,efc_c,efc_q,nefc)
+     &       nint,H1a,efc_c,efc_q,zeros,nefc)
       implicit none
 #include "stdio.fh"
 #include "errquit.fh"
@@ -174,8 +171,9 @@ subroutine intd_1epotP_cosmo(i_basis,ish,j_basis,jsh,lscr,scr,
       integer nint      ! [input] number of integrals in shells ish and jsh
 c                       ! NOTE: nint*3 integral derivatives returned per unique center
       integer nefc      ! [input] the number of COSMO charges
-      double precision efc_c(3) ! [input] the COSMO charges coordinates
-      double precision efc_q ! [input] the COSMO charges
+      double precision efc_c(3,nefc) ! [input] the COSMO charges coordinates
+      double precision efc_q(nefc) ! [input] the COSMO charges
+      double precision zeros(nefc)
       double precision H1a(nint,3,3)    ! [output] derivative integrals (nint,3,n_atoms)
       double precision scr(lscr) ! [scratch] 
 c::local
@@ -387,7 +385,7 @@ subroutine intd_1epotP_cosmo(i_basis,ish,j_basis,jsh,lscr,scr,
      &      dbl_mb(mb_exndcf(jcfS,jsbas)),jnp,jgen,jtype,jatom,
 c     &      coords(1,1,cosmo_geom_efc),charge(1,cosmo_geom_efc),
 c     &      geom_invnucexp(1,cosmo_geom_efc),ncenter(cosmo_geom_efc),
-     &      efc_c,efc_q,
+     &      efc_c,efc_q,zeros,nefc,
      &      H1a,nint,.false.,onw_ok,
 c    &      dbl_mb(i_cbq0),dbl_mb(i_qbq0),
 c    &      dbl_mb(i_xbq0),nb,
@@ -410,7 +408,7 @@ subroutine intd_1epotP_cosmo(i_basis,ish,j_basis,jsh,lscr,scr,
 c    &      iat_efc,
 c    &      coords(1,1,cosmo_geom_efc),charge(1,cosmo_geom_efc),
 c    &      geom_invnucexp(1,cosmo_geom_efc),ncenter(cosmo_geom_efc),
-     &      efc_c,efc_q,
+     &      efc_c,efc_q,zeros,nefc,
      &      H1a,nint,
 c........... canab,   dryrun
      &      .false., .false.,
diff --git a/src/NWints/deriv/hf1d_cosmo.F b/src/NWints/deriv/hf1d_cosmo.F
index 0c2afff179b..e1cbc16cb46 100644
--- a/src/NWints/deriv/hf1d_cosmo.F
+++ b/src/NWints/deriv/hf1d_cosmo.F
@@ -1,7 +1,7 @@
       Subroutine hf1d_cosmo(
      &       Axyz,Aprims,Acoefs,NPA,NCA,La,ictrA,
      &       Bxyz,Bprims,Bcoefs,NPB,NCB,Lb,ictrB,
-     &       Cxyz,zan,
+     &       Cxyz,zan,zeros,ncenters,
      &       bNAI,Nint,
      &       canAB,dryrun,W0,maxW0)
 c $Id$
@@ -50,7 +50,9 @@ Subroutine hf1d_cosmo(
 
 c--> Nuclear Cartesian Coordinates, Charges & Inverse Exponents
 
-      Double precision Cxyz(3), zan
+      Integer ncenters
+      Double precision Cxyz(3,ncenters), zan(ncenters)
+      Double precision zeros(ncenters)
 
 c--> Blocks of Overlap, Kinetic Energy & Nuclear Attraction Integrals
 
@@ -222,7 +224,7 @@ Subroutine hf1d_cosmo(
        i_R0  = i_Ep  + 3*NPP*(MXD+1)*lprod
        i_IJK = i_R0  + NPP*Lp3
        i_R0C = i_IJK + (Lp+1)**3
-       i_P   = i_R0C + NPP*Lp3*1
+       i_P   = i_R0C + 0
        i_RS  = i_P   + NPP*3
        i_PC  = i_RS  + NPP
        i_ff  = i_PC  + NPP*3
@@ -255,10 +257,10 @@ Subroutine hf1d_cosmo(
        if (dryrun) then
          MaxMem = max(MaxMem, i_top)
        else
-         call hf1mkr(Axyz,Bxyz,Cxyz,zan,0.0d0,1,
+         call hf1mkr(Axyz,Bxyz,Cxyz,zan,zeros,ncenters,
      &          W0(i_ALPHAp),W0(i_P),W0(i_RS),W0(i_PC),W0(i_ff),
      &          W0(i_Rj),W0(i_R0),W0(i_R0C),W0(i_IJK),
-     &          NPP,Lp,Lp3,.TRUE.)
+     &          NPP,Lp,Lp3,.false.)
 c
 c        Compute the 1-electron - nuclear attraction contributions of
 c        the gradient wrt the nuclear coordinates
diff --git a/src/NWints/rel/rel_oneld_cosmo.F b/src/NWints/rel/rel_oneld_cosmo.F
index f528c28d7a8..7e630849a0a 100644
--- a/src/NWints/rel/rel_oneld_cosmo.F
+++ b/src/NWints/rel/rel_oneld_cosmo.F
@@ -23,7 +23,7 @@
       subroutine rel_oneld_cosmo (
      &    Axyz,zeta_A,coefL_A,coefS_A,n_prim_A,n_cont_A,l_A,ictr_A,
      &    Bxyz,zeta_B,coefL_B,coefS_B,n_prim_B,n_cont_B,l_B,ictr_B,
-     &    Cxyz,zan,V,lstv,canAB,
+     &    Cxyz,zan,zeros,ncenters,V,lstv,canAB,
      &    do_nw,do_hnd,nonrel,DryRun,scr,lscr,ibug,ntyp)
 c:tex-\end{verbatim}
       implicit none
@@ -33,6 +33,7 @@ subroutine rel_oneld_cosmo (
 *
 c:tex-{\it Argument list:}
 c:tex-\begin{verbatim}
+      integer ncenters
       integer n_prim_A ! [input] num. prims in shell A
       integer n_cont_A ! [input] num general conts in shell A
       integer l_A      ! [input] angular momentum of shell A
@@ -53,8 +54,9 @@ subroutine rel_oneld_cosmo (
       double precision zeta_B(n_prim_B) ! [input] exponents of shell B 
       double precision coefL_B(n_prim_B,n_cont_B)  ! [input] B large coeffs
       double precision coefS_B(n_prim_B,n_cont_B)  ! [input] B small coeffs
-      double precision Cxyz(3,1)  ! [input] all atom positions
-      double precision zan(1)     ! [input] charges on all atoms
+      double precision Cxyz(3,ncenters)  ! [input] all atom positions
+      double precision zan(ncenters)     ! [input] charges on all atoms
+      double precision zeros(ncenters)
       double precision scr(lscr)    ! [scratch] scratch buffers
       double precision V(lstv*3*3,ntyp) ! [output] potential integrals
       logical canAB   ! [input] compute only canonical ints (false only)
@@ -187,7 +189,7 @@ subroutine rel_oneld_cosmo (
         call hf1d_cosmo(
      &      Axyz,zeta_A,coefL_A,n_prim_A,n_cont_A,l_A,ictr_A,
      &      Bxyz,zeta_B,coefL_B,n_prim_B,n_cont_B,l_B,ictr_B,
-     &      Cxyz,zan,V,n_ab,canAB,
+     &      Cxyz,zan,zeros,ncenters,V,n_ab,canAB,
      &      DryRun,scr,memscr)
       else
         call errquit("rel_oneld_cosmo: need NW",0,CAPMIS_ERR)
@@ -412,7 +414,7 @@ subroutine rel_oneld_cosmo (
         call hf1d_cosmo(
      &      Axyz,zeta_A,scr(i_xca),n_prim_A,n_cont_A,l_A+1,ictr_A,
      &      Bxyz,zeta_B,scr(i_xcb),n_prim_B,n_cont_B,l_B+1,ictr_B,
-     &      Cxyz,zan,scr(i_pp),n_intpp,
+     &      Cxyz,zan,zeros,ncenters,scr(i_pp),n_intpp,
      &      canAB,DryRun,scr(i_scr),memscr)
       else
         call errquit("rel_oneld_cosmo: need NW",0,CAPMIS_ERR)
@@ -447,7 +449,7 @@ subroutine rel_oneld_cosmo (
           call hf1d_cosmo(
      &        Axyz,zeta_A,coefS_A,n_prim_A,n_cont_A,l_A-1,ictr_A,
      &        Bxyz,zeta_B,scr(i_xcb),n_prim_B,n_cont_B,l_B+1,ictr_B,
-     &        Cxyz,zan,scr(i_pm),n_intpm,
+     &        Cxyz,zan,zeros,ncenters,scr(i_pm),n_intpm,
      &        canAB,DryRun,scr(i_scr),memscr)
         else
           call errquit("rel_oneld_cosmo: need NW",0,CAPMIS_ERR)
@@ -483,7 +485,7 @@ subroutine rel_oneld_cosmo (
           call hf1d_cosmo(
      &        Axyz,zeta_A,scr(i_xca),n_prim_A,n_cont_A,l_A+1,ictr_A,
      &        Bxyz,zeta_B,coefS_B,n_prim_B,n_cont_B,l_B-1,ictr_B,
-     &        Cxyz,zan,scr(i_mp),n_intmp,
+     &        Cxyz,zan,zeros,ncenters,scr(i_mp),n_intmp,
      &        canAB,DryRun,scr(i_scr),memscr)
         else
           call errquit("rel_oneld_cosmo: need NW",0,CAPMIS_ERR)
@@ -518,7 +520,7 @@ subroutine rel_oneld_cosmo (
             call hf1d_cosmo(
      &          Axyz,zeta_A,coefS_A,n_prim_A,n_cont_A,l_A-1,ictr_A,
      &          Bxyz,zeta_B,coefS_B,n_prim_B,n_cont_B,l_B-1,ictr_B,
-     &          Cxyz,zan,scr(i_mm),n_intmm,
+     &          Cxyz,zan,zeros,ncenters,scr(i_mm),n_intmm,
      &          canAB,DryRun,scr(i_scr),memscr)
           else
             call errquit("rel_oneld_cosmo: need NW",0,CAPMIS_ERR)
diff --git a/src/NWints/simint/libsimint_source/build_simint.sh b/src/NWints/simint/libsimint_source/build_simint.sh
index 079cc076dc2..3307a090761 100755
--- a/src/NWints/simint/libsimint_source/build_simint.sh
+++ b/src/NWints/simint/libsimint_source/build_simint.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 # script to download simint-generator, create the simint library, compile it
 # and link it in NWChem
 # FC=compilername can be used to set compiler, e.g.
@@ -40,7 +40,7 @@ GOTAVX512=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /avx512f/{print "Y"}')
 if [[ -n "${SIMINT_VECTOR}" ]]; then
       VEC=${SIMINT_VECTOR}
 elif [[ "${GOTAVX512}" == "Y" ]]; then
-    VEC=avx512
+    VEC=commonavx512
 elif [[ "${GOTAVX2}" == "Y" ]]; then
     VEC=avx2
 elif [[ "${GOTAVX}" == "Y" ]]; then
@@ -55,7 +55,10 @@ if [[ "${VEC}" == "avx512" ]]; then
 if [[   -z "${CC}" ]]; then
     CC=cc
 fi
+GCC_EXTRA=$(echo $CC | cut -c 1-3)
+if [ "$GCC_EXTRA" == gcc ]; then
 let GCCVERSIONGT5=$(expr `${CC} -dumpversion | cut -f1 -d.` \> 5)
+#echo exit code "$?"
     if [[ ${GCCVERSIONGT5} != 1 ]]; then
 	echo
 	echo you have gcc version $(${CC} -dumpversion | cut -f1 -d.)
@@ -64,6 +67,7 @@ let GCCVERSIONGT5=$(expr `${CC} -dumpversion | cut -f1 -d.` \> 5)
 	exit 1
     fi
 fi
+fi
 SRC_HOME=`pwd`
 DERIV=1
 if [[  -z "${SIMINT_MAXAM}" ]]; then
@@ -72,59 +76,26 @@ fi
 #PERMUTE_SLOW=1
 PERMUTE_SLOW=${SIMINT_MAXAM}
 GITHUB_USERID=edoapra
-rm -rf simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIVE}* *-chem-simint-generator-?????? simint-chem-simint-generator.tar.gz simint_lib
+#rm -rf simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIVE}* *-chem-simint-generator-?????? simint-chem-simint-generator.tar.gz simint_lib
+rm -rf simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIVE}* *-chem-simint-generator-?????? simint_lib
 
 GITHUB_URL=https://github.com/${GITHUB_USERID}/simint-generator/tarball/master
 #GITHUB_URL=https://github.com/simint-chem/simint-generator/tarball/master
 TAR_NAME=simint-chem-simint-generator.tar.gz
+if [ -f  ${TAR_NAME} ]; then
+    echo "using existing"  ${TAR_NAME}
+else
 if  [ ! -z "$(command -v curl)" ] ; then
     curl -L "${GITHUB_URL}" -o "${TAR_NAME}"
 else
     wget -O "${TAR_NAME}" "${GITHUB_URL}"
 fi
-
+fi
 tar xzf simint-chem-simint-generator.tar.gz
 cd *-simint-generator-???????
-rm -f generator_types.patch
-cat > generator_types.patch <<EOF
---- simint-chem-simint-generator-c589bd7/generator/CommandLine.hpp	2018-12-11 10:48:31.000000000 -0800
-+++ modif/generator/CommandLine.hpp	2019-09-17 09:25:45.000000000 -0700
-@@ -10,6 +10,7 @@
- 
- #include <vector>
- #include "generator/Options.hpp"
-+#include "generator/Types.hpp"
- 
- 
- /*! \brief Get the next argument on the command line
---- simint-chem-simint-generator-c589bd7/skel/simint/vectorization/intrinsics_avx512.h.org	2019-09-19 23:15:32.768327180 -0700
-+++ modif/skel/simint/vectorization/intrinsics_avx512.h	2019-09-19 23:15:49.232376802 -0700
-@@ -207,7 +207,7 @@
-         return u.v;
-     }
-     
--    #define SIMINT_PRIM_SCREEN_STAT
-+    #define SIMINT_PRIM_SCREEN_STAT__
-     static inline
-     int count_prim_screen_survival(__m512d screen_val, const double screen_tol)
-     {
-edo@durian:~/nwchem/nwchem-master/src/NWints/simint/libsimint_source/edoapra-simint-generator-f690e3a$ diff -u skel/simint/vectorization/intrinsics_avx.h.org skel/simint/vectorization/intrinsics_avx.h 
---- simint-chem-simint-generator-c589bd7/skel/simint/vectorization/intrinsics_avx.h.org	2019-09-19 23:16:00.400410460 -0700
-+++ modif/skel/simint/vectorization/intrinsics_avx.h	2019-09-19 23:16:11.060442586 -0700
-@@ -216,7 +216,7 @@
-         return u.v;
-     }
-     
--    #define SIMINT_PRIM_SCREEN_STAT
-+    #define SIMINT_PRIM_SCREEN_STAT__
-     static inline
-     int count_prim_screen_survival(__m256d screen_val, const double screen_tol)
-     {
-EOF
-patch -p1 < ./generator_types.patch
 pwd
 mkdir -p build; cd build
-if [[ -z "${CMAKE}" ]]; then
+if [[ -z "${MYCMAKE}" ]]; then
     #look for cmake
     if [[ -z "$(command -v cmake)" ]]; then
 	echo cmake required to build Simint
@@ -132,21 +103,21 @@ if [[ -z "${CMAKE}" ]]; then
 	echo define the CMAKE env. variable
 	exit 1
     else
-	CMAKE=cmake
+	MYCMAKE=cmake
     fi
 fi
-CMAKE_VER=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -c1)
+CMAKE_VER=$(${MYCMAKE} --version|cut -d " " -f 3|head -1|cut -c1)
 #echo CMAKE_VER is ${CMAKE_VER}
 if [[ ${CMAKE_VER} -lt 3 ]]; then
     echo CMake 3.0.2 or higher is required
     echo Please install CMake 3
-    echo define the CMAKE env. variable
+    echo define the MYCMAKE env. variable
     exit 1
 fi
 if [[ -z "${SIMINT_BUILD_TYPE}" ]]; then
     SIMINT_BUILD_TYPE=Release
 fi
-$CMAKE  -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}"  ../
+$MYCMAKE  -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}"  ../
 make -j2
 cd ..
 #./create.py -g build/generator/ostei -l 6 -p 4 -d 1 simint.l6_p4_d1
@@ -158,7 +129,15 @@ if [[ ! -z "${PYTHONHOME}" ]]; then
     unset PYTHONHOME
     echo 'PYTHONOME unset'
 fi
-time -p ./create.py -g build/generator/ostei -l ${SIMINT_MAXAM} -p ${PERMUTE_SLOW} -d ${DERIV} ../simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}  -ve 4 -he 4 -vg 5 -hg 5
+if [[ -z "${GENERATOR_PROCESSES}" ]]; then
+    GENERATOR_PROCESSES=3
+    #parallel processing broken for g++-10 and later (at least on macos)
+    if [[ $(expr `${CXX} -dumpversion | cut -f1 -d.` \> 9) == 1 ]]; then
+	GENERATOR_PROCESSES=1
+    fi
+fi
+echo GENERATOR_PROCESSES is ${GENERATOR_PROCESSES}
+time -p ./create.py -g build/generator/ostei -l ${SIMINT_MAXAM} -p ${PERMUTE_SLOW} -d ${DERIV} ../simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}  -ve 4 -he 4 -vg 5 -hg 5 -n ${GENERATOR_PROCESSES}
 if [[ ! -z "${PYTHONHOME}" ]]; then
     export PYTHONHOME=${PYTHONHOMESET}
     unset PYTHONHOMESET
@@ -189,8 +168,16 @@ if [[ -z "${FC}" ]]; then
 	FC=gfortran
     fi
 fi    
-    GFORTRAN_EXTRA=$(echo $FC | cut -c 1-8)
-if [ ${FC} == gfortran ] || [ ${FC} == flang ] || [[ ${GFORTRAN_EXTRA} == gfortran ]] ; then
+if [[  -z "${NWCHEM_TOP}" ]]; then
+    dir5=$(dirname `pwd`)
+    dir4=$(dirname "$dir5")
+    dir3=$(dirname "$dir4")
+    dir2=$(dirname "$dir3")
+    dir1=$(dirname "$dir2")
+    NWCHEM_TOP=$(dirname "$dir1")
+fi
+FC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${FC})
+if [[ ${FC_EXTRA} == gfortran  || ${FC_EXTRA} == flang || ${FC_EXTRA} == armflang || (${FC} == ftn && ${PE_ENV} == GNU) || (${FC} == ftn && ${PE_ENV} == AOCC) ]] ; then
     Fortran_FLAGS="-fdefault-integer-8 -cpp"
     GNUMAJOR=$(${FC} -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
     echo GNUMAJOR is $GNUMAJOR
@@ -199,21 +186,30 @@ if [ ${FC} == gfortran ] || [ ${FC} == flang ] || [[ ${GFORTRAN_EXTRA} == gfortr
     fi
 elif  [ ${FC} == xlf ] || [ ${FC} == xlf_r ] || [ ${FC} == xlf90 ]|| [ ${FC} == xlf90_r ]; then
     Fortran_FLAGS=" -qintsize=8 -qextname -qpreprocess"
-elif  [ ${FC} == ifort ]; then
+elif  [[ ${FC} == ifort || (${FC} == ftn && ${PE_ENV} == INTEL) ]]; then
     Fortran_FLAGS="-i8 -fpp"
-elif  [ ${FC} == nvfortran ] || [ ${FC} == pgf90 ] ; then
+elif  [ ${FC} == ftn ]  && [ ${PE_ENV} == CRAY  ]; then
+    Fortran_FLAGS=" -ffree -s integer64 -e F "
+elif  [[ ${FC_EXTRA} == nvfortran || ${FC} == pgf90 || (${FC} == ftn && ${PE_ENV} == NVIDIA) ]]; then
     Fortran_FLAGS="-i8 -cpp"
     CC=gcc
     CXX=g++
+    if  [[ ${PE_ENV} == NVIDIA ]]; then
+	unset CPATH
+    fi
 fi
 echo Fortran_FLAGS equal "$Fortran_FLAGS"
-FC="${FC}" CXX="${CXX}" $CMAKE \
+FC="${FC}" CC="${CC}" CXX="${CXX}" $MYCMAKE \
  -DCMAKE_BUILD_TYPE="${SIMINT_BUILD_TYPE}" -DSIMINT_VECTOR=${VEC}  \
  -DCMAKE_INSTALL_LIBDIR=lib -DENABLE_FORTRAN=ON -DSIMINT_MAXAM=${SIMINT_MAXAM} -DSIMINT_MAXDER=${DERIV} \
  -DENABLE_TESTS=OFF     -DSIMINT_STANDALONE=OFF   \
  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DCMAKE_INSTALL_PREFIX=${SRC_HOME}/simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install ../
 time -p make  -j2
-make simint install/fast
+make simint
+if [[ (${FC} == ftn && ${PE_ENV} == CRAY) ]] ; then
+    cp simint/SIMINTFORTRAN.mod simint/simintfortran.mod
+fi
+make install/fast
 cd ../..
 echo ln -sf  simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install
 ln -sf  simint.l${SIMINT_MAXAM}_p${PERMUTE_SLOW}_d${DERIV}.install simint_install
diff --git a/src/NWints/simint/source/GNUmakefile b/src/NWints/simint/source/GNUmakefile
index 049b6079a23..fa2a8be1996 100644
--- a/src/NWints/simint/source/GNUmakefile
+++ b/src/NWints/simint/source/GNUmakefile
@@ -30,8 +30,12 @@ endif
 
 include ../../../config/makelib.h
 ifdef USE_SIMINT
+ifeq ($(PE_ENV),CRAY)
+$(LIBRARY_PATH)(nwcsim_hf2.o):	../module/NWCSIM_SHELL.mod
+else
 $(LIBRARY_PATH)(nwcsim_hf2.o):	../module/nwcsim_shell.mod
 endif
+endif
 
 #  ifeq ($(FC),efc)
 #            FOPTIONS += -save
diff --git a/src/basis/convert/README b/src/basis/convert/README
index bcf43e4e67d..06f9ee59757 100644
--- a/src/basis/convert/README
+++ b/src/basis/convert/README
@@ -3,7 +3,7 @@ gbasis program in nwchem format into NWCHEM library format.
 
 
 The most time consuming steps cannot be automated since
-they require assesment of the correctness of the contents.
+they require assessment of the correctness of the contents.
 A useful command is
   
    egrep '^BASIS|^END|^Effec' NWCHEM.BSLIB
diff --git a/src/ccsd/GNUmakefile b/src/ccsd/GNUmakefile
index 4516406a42f..239a2fa7612 100644
--- a/src/ccsd/GNUmakefile
+++ b/src/ccsd/GNUmakefile
@@ -112,7 +112,7 @@ endif
 ifdef USE_OPENACC_TRPDRV
   OBJ_OPTIMIZE += ccsd_trpdrv_openacc.o
   USES_BLAS    += ccsd_trpdrv_openacc.F
-  FOPTIONS += -acc -gpu=managed -cuda -cudalib=cublas
+  FOPTIONS += -acc -gpu=managed -cuda -cudalib=cublas -DUSE_OPENACC_TRPDRV
 endif
 
 
diff --git a/src/ccsd/aoccsd2.F b/src/ccsd/aoccsd2.F
index 82516c0f0e0..cb2a3c48c2f 100644
--- a/src/ccsd/aoccsd2.F
+++ b/src/ccsd/aoccsd2.F
@@ -983,25 +983,15 @@ subroutine ccsd_iterdrv2(rtdb,basis,nsh,ncor,nocc,nvir,nact,nbf,
 c
          else if (use_trpdrv_openacc) then
 #if defined(USE_OPENACC_TRPDRV)
-#ifndef USE_F90_ALLOCATABLE
-#error You must set USE_F90_ALLOCATABLE if USE_OPENACC_TRPDRV is set!
-#endif
          if (iam.eq.0.and.oprint) then
             write(luout,1808) nvpass,util_wallsec()
             call util_flush(luout)
          endif
- 1808    format(' commencing triples evaluation - openacc version',i8,
+ 1808    format(' commencing triples evaluation - OpenACC version',i8,
      I        ' at ',f20.2,' secs')
-         call ccsd_trpdrv_openacc(dbl_mb(k_t1),
-     $        f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,
-     $        eorb,g_objo,g_objv,g_coul,g_exch,ncor,nocc,nvir,iprt,
-     $        empt(1),empt(2),oseg_lo,oseg_hi,kchunk,
-     $        dbl_mb(k_trp_Tij), dbl_mb(k_trp_Tkj), dbl_mb(k_trp_Tia),
-     $        dbl_mb(k_trp_Tka), dbl_mb(k_trp_Xia), dbl_mb(k_trp_Xka),
-     $        dbl_mb(k_trp_Jia), dbl_mb(k_trp_Jka), dbl_mb(k_trp_Kia),
-     $        dbl_mb(k_trp_Kka), dbl_mb(k_trp_Jij), dbl_mb(k_trp_Jkj),
-     $        dbl_mb(k_trp_Kij), dbl_mb(k_trp_Kkj), dbl_mb(k_trp_Dja),
-     $        dbl_mb(k_trp_Djka), dbl_mb(k_trp_Djia))
+         call ccsd_trpdrv_openacc(dbl_mb(k_t1),eorb,
+     $        g_objo,g_objv,g_coul,g_exch,ncor,nocc,nvir,iprt,
+     $        empt(1),empt(2),oseg_lo,oseg_hi,kchunk)
 #else
          call errquit('aoccsd: trpdrv_openacc disabled ',0,0)
 #endif
diff --git a/src/ccsd/ccsd_trpdrv_omp.F b/src/ccsd/ccsd_trpdrv_omp.F
index edb80e835e6..b35eb115365 100644
--- a/src/ccsd/ccsd_trpdrv_omp.F
+++ b/src/ccsd/ccsd_trpdrv_omp.F
@@ -1,3 +1,5 @@
+#define USE_OMP_SECTIONS 1
+c#define BLAS_THREAD 1
       subroutine ccsd_trpdrv_omp(t1,
      &     f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
      &     g_objo,g_objv,g_coul,g_exch,
@@ -108,6 +110,8 @@ subroutine ccsd_trpdrv_omp(t1,
        integer n_progr,pct_progr
        parameter(n_progr=20)
        logical i_progr(n_progr+1)
+       logical ldyn_org
+       logical got_ak
 !
 #if defined(USE_OPENMP)
       integer  omp_get_thread_num
@@ -143,10 +147,12 @@ subroutine ccsd_trpdrv_omp(t1,
       if (alloc_error.ne.0) call errquit('t1v2',6,MA_ERR)
 #endif
 !
-#ifdef MKL_THREAD
+#ifdef BLAS_THREAD
       call omp_set_nested(1)
-      call mkl_set_dynamic(0)
-      call mkl_set_num_threads(2)
+      call omp_get_dynamic(ldyn_org)
+      call omp_set_dynamic(.true.)
+      call  util_setthreads_fromenv()
+c      call util_blas_set_num_threads(4)
 #endif
       nodes = ga_nnodes()
       iam = ga_nodeid()
@@ -173,7 +179,7 @@ subroutine ccsd_trpdrv_omp(t1,
                if (inode.eq.next)then
 
                   call ga_nbget(g_objv,1+(j-1)*lnov,j*lnov,av,av,Dja,
-     &                          lnov,nbh_objv1)
+     &                 lnov,nbh_objv1)
                   do k = klo, khi
                      call ga_nbget(g_objv,1+(j-1)*nvir+(k-1)*lnov,
      &                    j*nvir+(k-1)*lnov,av,av,
@@ -199,6 +205,9 @@ subroutine ccsd_trpdrv_omp(t1,
                      call ga_nbget(g_objv,1+2*lnoov+(klo-1)*lnov,
      &                    2*lnoov+khi*lnov,av,av,Xka,(khi-klo+1)*lnov,
      &                    nbh_objv3)
+                     got_ak=.true.
+                  else
+                     got_ak=.false.
                   endif
 
                   do i=1,nocc
@@ -221,7 +230,9 @@ subroutine ccsd_trpdrv_omp(t1,
      &                    2*lnoov+i*lnov,av,av,Xia,lnov,nbh_objv7)
 
                      call dcopy(nvir,t1((i-1)*nvir+1),1,t1v2,1)
-                     call ga_nbwait(nbh_objv1) ! Dja
+                     if(i.eq.1) then
+                        call ga_nbwait(nbh_objv1) ! Dja
+                     endif
                      call dcopy(nvir,Dja(1+(i-1)*nvir),1,dintc1,1)
                      call ga_nbwait(nbh_objv5) ! Djia
                      call dcopy(nvir,Djia,1,dintx1,1)
@@ -230,7 +241,8 @@ subroutine ccsd_trpdrv_omp(t1,
 
                         call dcopy(nvir,t1((k-1)*nvir+1),1,t1v1,1)
                         call dcopy(nvir,Dja(1+(k-1)*nvir),1,dintc2,1)
-                        call ga_nbwait(nbh_objv4(k)) ! Djka
+                        if(i.eq.1)
+     K                       call ga_nbwait(nbh_objv4(k)) ! Djka
                         call dcopy(nvir,Djka(1+(k-klo)*nvir),1,dintx2,1)
                         emp4i = 0.0d0
                         emp5i = 0.0d0
@@ -247,9 +259,13 @@ subroutine ccsd_trpdrv_omp(t1,
 !  All of these are independent of k, so we wait on them only
 !  at the first trip of the loop.
 !
-                        if (k.eq.klo) then
-                            call ga_nbwait(nbh_objv2)
-                            call ga_nbwait(nbh_objv3)
+                        if (i.eq.1.and.k.eq.klo) then
+                           if(got_ak) then
+                              call ga_nbwait(nbh_exch1)
+                              call ga_nbwait(nbh_coul1)
+                              call ga_nbwait(nbh_objv2)
+                              call ga_nbwait(nbh_objv3)
+                           endif
                             call ga_nbwait(nbh_objv6)
                             call ga_nbwait(nbh_objv7)
                             call ga_nbwait(nbh_objo1)
@@ -258,11 +274,11 @@ subroutine ccsd_trpdrv_omp(t1,
                             call ga_nbwait(nbh_objo4)
                             call ga_nbwait(nbh_objo5)
                             call ga_nbwait(nbh_objo6)
-                            call ga_nbwait(nbh_exch1)
                             call ga_nbwait(nbh_exch2)
-                            call ga_nbwait(nbh_coul1)
                             call ga_nbwait(nbh_coul2)
                         endif
+
+#if USE_OMP_SECTIONS
 !$omp parallel
 !$omp& shared(eorb)
 !$omp& shared(f1n,f2n,f3n,f4n,f1t,f2t,f3t,f4t)
@@ -270,7 +286,6 @@ subroutine ccsd_trpdrv_omp(t1,
 !$omp& shared(t1v2,dintc2,dintx2)
 !$omp& private(eaijk,denom)
 !$omp& firstprivate(ncor,nocc,nvir,lnov,lnvv,i,j,k,klo)
-
 !
 ! Performance Note:
 !
@@ -281,64 +296,80 @@ subroutine ccsd_trpdrv_omp(t1,
 !
 !$omp sections
 !$omp section
+#endif
                         call dgemm('n','t',nvir,nvir,nvir,1.0d0,
      1                       Jia,nvir,Tkj(1+(k-klo)*lnvv),nvir,0.0d0,
      2                       f1n,nvir)
                         call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
      1                       Tia,nvir,Kkj(1+(k-klo)*lnov),nocc,1.0d0,
      2                       f1n,nvir)
+#if USE_OMP_SECTIONS
 !$omp section
+#endif
                         call dgemm('n','t',nvir,nvir,nvir,1.0d0,
      1                       Kia,nvir,Tkj(1+(k-klo)*lnvv),nvir,0.0d0,
      2                       f2n,nvir)
                         call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
      1                       Xia,nvir,Kkj(1+(k-klo)*lnov),nocc,1.0d0,
      2                       f2n,nvir)
+#if USE_OMP_SECTIONS
 !$omp section
+#endif
                         call dgemm('n','n',nvir,nvir,nvir,1.0d0,
      1                       Jia,nvir,Tkj(1+(k-klo)*lnvv),nvir,0.0d0,
      2                       f3n,nvir)
                         call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
      1                       Tia,nvir,Jkj(1+(k-klo)*lnov),nocc,1.0d0,
      2                       f3n,nvir)
+#if USE_OMP_SECTIONS
 !$omp section
+#endif
                         call dgemm('n','n',nvir,nvir,nvir,1.0d0,
      1                       Kia,nvir,Tkj(1+(k-klo)*lnvv),nvir,0.0d0,
      2                       f4n,nvir)
                         call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
      1                       Xia,nvir,Jkj(1+(k-klo)*lnov),nocc,1.0d0,
      2                       f4n,nvir)
+#if USE_OMP_SECTIONS
 !$omp section
+#endif
                         call dgemm('n','t',nvir,nvir,nvir,1.0d0,
      1                       Jka(1+(k-klo)*lnvv),nvir,Tij,nvir,0.0d0,
      2                       f1t,nvir)
                         call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
      1                       Tka(1+(k-klo)*lnov),nvir,Kij,nocc,1.0d0,
      2                       f1t,nvir)
+#if USE_OMP_SECTIONS
 !$omp section
+#endif
                         call dgemm('n','t',nvir,nvir,nvir,1.0d0,
      1                       Kka(1+(k-klo)*lnvv),nvir,Tij,nvir,0.0d0,
      2                       f2t,nvir)
                         call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
      1                       Xka(1+(k-klo)*lnov),nvir,Kij,nocc,1.0d0,
      2                       f2t,nvir)
+#if USE_OMP_SECTIONS
 !$omp section
+#endif
                         call dgemm('n','n',nvir,nvir,nvir,1.0d0,
      1                       Jka(1+(k-klo)*lnvv),nvir,Tij,nvir,0.0d0,
      2                       f3t,nvir)
                         call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
      1                       Tka(1+(k-klo)*lnov),nvir,Jij,nocc,1.0d0,
      2                       f3t,nvir)
+#if USE_OMP_SECTIONS
 !$omp section
+#endif
                         call dgemm('n','n',nvir,nvir,nvir,1.0d0,
      1                       Kka(1+(k-klo)*lnvv),nvir,Tij,nvir,0.0d0,
      2                       f4t,nvir)
                         call dgemm('n','n',nvir,nvir,nocc,-1.0d0,
      1                       Xka(1+(k-klo)*lnov),nvir,Jij,nocc,1.0d0,
      2                       f4t,nvir)
+#if USE_OMP_SECTIONS
 !$omp end sections
-
 !$omp master
+#endif
                         if (occsdps) then
                            call pstat_off(ps_doxxx)
                            call pstat_on(ps_tengy)
@@ -346,7 +377,9 @@ subroutine ccsd_trpdrv_omp(t1,
                            call qexit('doxxx',0)
                            call qenter('tengy',0)
                         endif
+#if USE_OMP_SECTIONS
 !$omp end master
+#endif
 
                         eaijk=eorb(a) - (  eorb(ncor+i)
      &                                    +eorb(ncor+j)
@@ -359,11 +392,17 @@ subroutine ccsd_trpdrv_omp(t1,
      E                       11 ) +
      5                       2*27 )
 #endif
+
+#if USE_OMP_SECTIONS
 !$omp do collapse(2)
+#else
+!$omp parallel do collapse(2)
+!$omp& private(denom)
+!$omp& firstprivate(ncor,nocc,nvir,eaijk)
+#endif
 !$omp& schedule(static)
 !$omp& reduction(+:emp5i,emp4i)
 !$omp& reduction(+:emp5k,emp4k)
-! WARNING: Do not add IVDEP here.  Code will be incorrect.
            do bb=1,nvir,chunking
              do cc=1,nvir,chunking
                do b=bb,min(bb+chunking-1,nvir)
@@ -409,8 +448,10 @@ subroutine ccsd_trpdrv_omp(t1,
                enddo
              enddo
            enddo
+#if USE_OMP_SECTIONS
 !$omp end do
 !$omp end parallel
+#endif
                          if (occsdps) then
                             call pstat_off(ps_tengy)
                          else
@@ -470,10 +511,11 @@ subroutine ccsd_trpdrv_omp(t1,
       else
          call qexit('trpdrv',0)
       endif
-#ifdef MKL_THREAD
+#ifdef BLAS_THREAD
       call omp_set_nested(0)
 c     call mkl_set_dynamic(0)
-      call mkl_set_num_threads(1)
+      call omp_set_dynamic(ldyn_org)
+      call util_blas_set_num_threads(1)
 #endif
 !
 #ifdef USE_F90_ALLOCATABLE
diff --git a/src/ccsd/ccsd_trpdrv_openacc.F b/src/ccsd/ccsd_trpdrv_openacc.F
index 4a174d5d883..0a8a45beb4c 100644
--- a/src/ccsd/ccsd_trpdrv_openacc.F
+++ b/src/ccsd/ccsd_trpdrv_openacc.F
@@ -1,10 +1,7 @@
-      subroutine ccsd_trpdrv_openacc(t1,
-     &     f1n,f1t,f2n,f2t,f3n,f3t,f4n,f4t,eorb,
+      subroutine ccsd_trpdrv_openacc(t1,xeorb,
      &     g_objo,g_objv,g_coul,g_exch,
      &     ncor,nocc,nvir,iprt,emp4,emp5,
-     &     oseg_lo,oseg_hi, kchunk,
-     &     Tij, Tkj, Tia, Tka, Xia, Xka, Jia, Jka, Kia, Kka,
-     &     Jij, Jkj, Kij, Kkj, Dja, Djka, Djia)
+     &     oseg_lo,oseg_hi, kchunk)
       use iso_fortran_env
       use cudafor
       use cublas
@@ -20,27 +17,28 @@ subroutine ccsd_trpdrv_openacc(t1,
 !
       double precision, intent(inout) :: emp4,emp5
       double precision, intent(in) :: t1(*)
+      double precision, intent(in) :: xeorb(*)
       integer, intent(in) :: ncor,nocc,nvir
       integer, intent(in) :: iprt
       integer, intent(in) :: g_objo,g_objv,g_coul,g_exch
       integer, intent(in) :: oseg_lo,oseg_hi, kchunk
-      double precision, intent(in), managed :: f1n(nvir,nvir)
-      double precision, intent(in), managed :: f2n(nvir,nvir)
-      double precision, intent(in), managed :: f3n(nvir,nvir)
-      double precision, intent(in), managed :: f4n(nvir,nvir)
-      double precision, intent(in), managed :: f1t(nvir,nvir)
-      double precision, intent(in), managed :: f2t(nvir,nvir)
-      double precision, intent(in), managed :: f3t(nvir,nvir)
-      double precision, intent(in), managed :: f4t(nvir,nvir)
-      double precision, intent(in), managed :: eorb(*)
-      double precision, intent(in), managed :: Tij(*), Tkj(*)
-      double precision, intent(in), managed :: Tia(*), Tka(*)
-      double precision, intent(in), managed :: Xia(*), Xka(*)
-      double precision, intent(in), managed :: Jia(*), Jka(*)
-      double precision, intent(in), managed :: Jij(*), Jkj(*)
-      double precision, intent(in), managed :: Kia(*), Kka(*)
-      double precision, intent(in), managed :: Kij(*), Kkj(*)
-      double precision, intent(in), managed :: Dja(*), Djka(*), Djia(*)
+      double precision, allocatable, device :: eorb(:)
+      double precision, allocatable, device :: f1n(:,:)
+      double precision, allocatable, device :: f2n(:,:)
+      double precision, allocatable, device :: f3n(:,:)
+      double precision, allocatable, device :: f4n(:,:)
+      double precision, allocatable, device :: f1t(:,:)
+      double precision, allocatable, device :: f2t(:,:)
+      double precision, allocatable, device :: f3t(:,:)
+      double precision, allocatable, device :: f4t(:,:)
+      double precision, allocatable, managed :: Tij(:), Tkj(:)
+      double precision, allocatable, managed :: Tia(:), Tka(:)
+      double precision, allocatable, managed :: Xia(:), Xka(:)
+      double precision, allocatable, managed :: Jia(:), Jka(:)
+      double precision, allocatable, managed :: Jij(:), Jkj(:)
+      double precision, allocatable, managed :: Kia(:), Kka(:)
+      double precision, allocatable, managed :: Kij(:), Kkj(:)
+      double precision, allocatable, managed :: Dja(:), Djka(:), Djia(:)
 ! used to make inline threaded tengy correct - for now
 ! it is correct that dint[cx]1 are paired with t1v2 and vice versa
 ! in the inlined tengy loops.  see ccsd_tengy in ccsd_trpdrv.F for
@@ -52,20 +50,13 @@ subroutine ccsd_trpdrv_openacc(t1,
 !
       double precision :: emp4i,emp5i,emp4k,emp5k
       double precision :: eaijk,denom
-      integer :: inode,next,nodes,iam
-      integer :: a,b,c,i,j,k,akold,av
-      ! chunking is the loop blocking size in the loop nest
-      ! formerly associated with the tengy routine.
-      ! we have not explored this paramater space but 32 is
-      ! optimal for TLB blocking in matrix transpose on most
-      ! architectures (especially x86).
-      integer, parameter :: chunking = 32
-      integer :: bb,cc
+      integer :: inode,next,nodes,me
+      integer :: a,b,c,i,j,k,akold,av,nbf
       integer :: klo, khi
       integer nxtask
       external nxtask
-      double precision perfm_flop,tzero,flopzero,t_flops,agg_flops
-      external perfm_flop
+      integer :: dgemm_flops, tengy_flops
+      double precision agg_flops
 !
 !  Dependencies (global array, local array, handle):
 !
@@ -105,56 +96,117 @@ subroutine ccsd_trpdrv_openacc(t1,
       integer n_progr,pct_progr
       parameter(n_progr=20)
       logical i_progr(n_progr+1)
-!
+      ! timers
+      double precision :: tt0, tt1, tc0, tc1
       integer(INT32) :: shi
       type(cublasHandle) :: handle(8)
       integer(kind=cuda_stream_kind) :: stream(8)
-      double precision :: tt0, tt1
-!
       integer(INT32) :: nv4, no4 ! cublasDgemm requires 32-bit integers
-      integer(INT32) :: cu_op_n, cu_op_t
-      cu_op_n = CUBLAS_OP_N ! 0
-      cu_op_t = CUBLAS_OP_T ! 1
+      integer(INT32), parameter :: cu_op_n = CUBLAS_OP_N
+      integer(INT32), parameter :: cu_op_t = CUBLAS_OP_T
+!
+      nodes = ga_nnodes()
+      me = ga_nodeid()
 !
-      if (ga_nodeid().eq.0) then
+      if (me.eq.0) then
         write(6,99)
       endif
-   99 format(2x,'Using Fortran standard parallelism in CCSD(T)')
-      tzero=util_wallsec()
-      flopzero=perfm_flop()
-!
-! CUDA stuff
-!
+   99 format(2x,'Using Fortran OpenACC+CUBLAS in CCSD(T)')
       tt0 = util_wallsec()
+      agg_flops = 0
+      ! setup CUDA streams
       do shi=1,8
         err = cudaStreamCreate(stream(shi))
-        if (err.ne.0) call errquit('cudaStreamCreate',shi,UNKNOWN_ERR)
+        if (err.ne.0) call errquit('cudaStreamCreate',err,UNKNOWN_ERR)
         err = cublasCreate(handle(shi))
-        if (err.ne.0) call errquit('cublasCreate',shi,UNKNOWN_ERR)
+        if (err.ne.0) call errquit('cublasCreate',err,UNKNOWN_ERR)
         err = cublasSetStream(handle(shi), stream(shi))
-        if (err.ne.0) call errquit('cublasSetStream',shi,UNKNOWN_ERR)
+        if (err.ne.0) call errquit('cublasSetStream',err,UNKNOWN_ERR)
       end do
       tt1 = util_wallsec()
-      if (ga_nodeid().eq.0) then
+      if (me.eq.0) then
         write(6,500) tt1-tt0
   500   format('CU init took ',e15.5,' seconds')
       endif
+!
+! device-only temp arrays
+! produced by DGEMM, consumed by TENGY
+!
+      allocate( f1n(1:nvir,1:nvir), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f1n',1,MA_ERR)
+      allocate( f2n(1:nvir,1:nvir), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f2n',2,MA_ERR)
+      allocate( f3n(1:nvir,1:nvir), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f3n',3,MA_ERR)
+      allocate( f4n(1:nvir,1:nvir), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f4n',4,MA_ERR)
+      allocate( f1t(1:nvir,1:nvir), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f1t',5,MA_ERR)
+      allocate( f2t(1:nvir,1:nvir), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f2t',6,MA_ERR)
+      allocate( f3t(1:nvir,1:nvir), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f3t',7,MA_ERR)
+      allocate( f4t(1:nvir,1:nvir), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f4t',8,MA_ERR)
+!
+! device-only copy of input eorb
+!
+      nbf = ncor + nocc + nvir
+      allocate( eorb(1:nbf), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('eorb',10,MA_ERR)
+      eorb(1:nbf) = xeorb(1:nbf)
+!
+! for TENGY
 !
       allocate( dintc1(1:nvir), stat=alloc_error)
-      if (alloc_error.ne.0) call errquit('dintc1',1,MA_ERR)
+      if (alloc_error.ne.0) call errquit('dintc1',11,MA_ERR)
       allocate( dintx1(1:nvir), stat=alloc_error)
-      if (alloc_error.ne.0) call errquit('dintx1',2,MA_ERR)
+      if (alloc_error.ne.0) call errquit('dintx1',12,MA_ERR)
       allocate( t1v1(1:nvir), stat=alloc_error)
-      if (alloc_error.ne.0) call errquit('t1v1',3,MA_ERR)
+      if (alloc_error.ne.0) call errquit('t1v1',13,MA_ERR)
       allocate( dintc2(1:nvir), stat=alloc_error)
-      if (alloc_error.ne.0) call errquit('dintc2',4,MA_ERR)
+      if (alloc_error.ne.0) call errquit('dintc2',14,MA_ERR)
       allocate( dintx2(1:nvir), stat=alloc_error)
-      if (alloc_error.ne.0) call errquit('dintx2',5,MA_ERR)
+      if (alloc_error.ne.0) call errquit('dintx2',15,MA_ERR)
       allocate( t1v2(1:nvir), stat=alloc_error)
-      if (alloc_error.ne.0) call errquit('t1v2',6,MA_ERR)
+      if (alloc_error.ne.0) call errquit('t1v2',16,MA_ERR)
 !
-      nodes = ga_nnodes()
-      iam = ga_nodeid()
+! UM arrays, produced by GA Get, consumed by DGEMM
+!
+      allocate( Tij(1:lnvv), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Tij',100,MA_ERR)
+      allocate( Tkj(1:kchunk*lnvv), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Tkj',101,MA_ERR)
+      allocate( Tia(1:lnov*nocc), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Tia',102,MA_ERR)
+      allocate( Tka(1:kchunk*lnov), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Tka',103,MA_ERR)
+      allocate( Xia(1:lnov*nocc), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Xia',104,MA_ERR)
+      allocate( Xka(1:kchunk*lnov), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Xka',105,MA_ERR)
+      allocate( Jia(1:lnvv), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Jia',106,MA_ERR)
+      allocate( Jka(1:kchunk*lnvv), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Jka',107,MA_ERR)
+      allocate( Kia(1:lnvv), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Kia',108,MA_ERR)
+      allocate( Kka(1:kchunk*lnvv), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Kka',109,MA_ERR)
+      allocate( Jij(1:lnov*nocc), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Jij',110,MA_ERR)
+      allocate( Jkj(1:kchunk*lnov), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Jkj',111,MA_ERR)
+      allocate( Kij(1:lnov*nocc), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Kij',112,MA_ERR)
+      allocate( Kkj(1:kchunk*lnov), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Kkj',113,MA_ERR)
+      allocate( Dja(1:lnov), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Dja',114,MA_ERR)
+      allocate( Djka(1:nvir*kchunk), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Djka',115,MA_ERR)
+      allocate( Djia(1:nvir*nocc), stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Djia',116,MA_ERR)
 !
 !      call ga_sync() ! ga_sync called just before trpdrv in aoccsd2
 !
@@ -275,6 +327,8 @@ subroutine ccsd_trpdrv_openacc(t1,
                             call ga_nbwait(nbh_coul2)
                         endif
 
+                        tc0 = util_wallsec()
+
                         nv4 = nvir ! no possibility of overflow
                         no4 = nocc
 
@@ -414,16 +468,14 @@ subroutine ccsd_trpdrv_openacc(t1,
                           call errquit('cublasDgemm_v2',err,UNKNOWN_ERR)
                         endif
 
-! this is necessary if OpenACC is not used below
-!                        err = cudaDeviceSynchronize()
+                        err = cudaDeviceSynchronize()
+                        if (err.ne.0) then
+                          call errquit('cudaDeviceSync',err,UNKNOWN_ERR)
+                        endif
 
-                        do shi=1,8
-                          err = cudaStreamSynchronize(stream(i))
-                          if (err.ne.0) then
-                            call errquit('cudaStreamSynchronize',err,
-     &                                   UNKNOWN_ERR)
-                          endif
-                        end do
+                        ! 8 pairs of DGEMM w/ VVV and VVO cost, 2 for FMA
+                        dgemm_flops = 8*nvir*nvir*(nocc+nvir)*2
+                        agg_flops = agg_flops + dgemm_flops
 
                         if (occsdps) then
                            call pstat_off(ps_doxxx)
@@ -438,11 +490,11 @@ subroutine ccsd_trpdrv_openacc(t1,
      &                                    +eorb(ncor+k) )
 #ifdef USE_YFLOP
       flops_ycount = flops_ycount + nvir*nvir*(
-     D                       3 + 2*(
-     E                       12 +
-     E                       11 +
-     E                       11 ) +
-     5                       2*27 )
+     &                       3 + 2*(
+     &                       12 +
+     &                       11 +
+     &                       11 ) +
+     &                       2*27 )
 #endif
 
 !$acc parallel loop collapse(2) private(denom) 
@@ -487,6 +539,11 @@ subroutine ccsd_trpdrv_openacc(t1,
      &                   -2*(f2t(b,c)+f3t(b,c)+f2n(c,b)))
              end do
            end do
+           tengy_flops = nvir*nvir*( 3 + 2*( 12 + 11 + 11 ) + 2*27 )
+           agg_flops = agg_flops + tengy_flops
+
+                         tc1 = util_wallsec()
+
                          if (occsdps) then
                             call pstat_off(ps_tengy)
                          else
@@ -502,24 +559,23 @@ subroutine ccsd_trpdrv_openacc(t1,
                      end do    ! k
                   end do       ! i
                   if (iprt.gt.50)then
-                     write(6,1234)iam,a,j,emp4,emp5
- 1234                format(' iam aijk',3i5,2e15.5)
+                     write(6,1234)me,a,j,emp4,emp5
+ 1234                format(' me aijk',3i5,2e15.5)
                   end if
                   next=nxtask(nodes, 1)
-            if(ga_nodeid().eq.0) then
+            if(me.eq.0) then
                pct_progr=(a-(ncor+nocc)+((klo-1)/kchunk)*nvir)*n_progr/
-     /          ((nocc/kchunk)*nvir)+1
+     &                   ((nocc/kchunk)*nvir)+1
                if(i_progr(pct_progr)) then
                   i_progr(pct_progr)=.false.
                write(6,4321) ' ccsd(t): done ',
-     A              a-(ncor+nocc)+((klo-1)/kchunk)*nvir,
-     O              ' out of ',(nocc/kchunk)*nvir,
-     O              ' progress: ',
-     O              ((a-(ncor+nocc)+((klo-1)/kchunk)*nvir)*100)/
-     D              ((nocc/kchunk)*nvir),
-     P            '%, Gflops=',(perfm_flop()-flopzero)/
-     D              (util_wallsec()-tzero),
-     P                 ' at ',(util_wallsec()-tzero),' secs'
+     &              a-(ncor+nocc)+((klo-1)/kchunk)*nvir,
+     &              ' out of ',(nocc/kchunk)*nvir,
+     &              ' progress: ',
+     &              ((a-(ncor+nocc)+((klo-1)/kchunk)*nvir)*100)/
+     &              ((nocc/kchunk)*nvir),
+     &            '%, Gflops=',1e-9*(dgemm_flops+tengy_flops)/(tc1-tc0),
+     &                 ' at ',(util_wallsec()-tt0),' secs'
                call util_flush(6)
  4321          format(a,i8,a,i8,a,i3,a,1pg11.4,a,0pf10.1,a)
                endif
@@ -530,13 +586,11 @@ subroutine ccsd_trpdrv_openacc(t1,
       end do
       call ga_sync()
       next=nxtask(-nodes, 1)
-      t_flops=util_wallsec()-tzero
-      agg_flops=perfm_flop()-flopzero
+      tt1=util_wallsec()
       call ga_dgop(msg_cc_diis1,agg_flops,1, '+')
-      if(ga_nodeid().eq.0) then
+      if(me.eq.0) then
          write(6,4322) ' ccsd(t): 100% done, Aggregate Gflops=',
-     P        agg_flops/t_flops,
-     P                 ' in ',t_flops,' secs'
+     &        1e-9*agg_flops/(tt1-tt0),' in ',(tt1-tt0),' secs'
  4322    format(a,1pg11.4,a,0pf10.1,a)
          call util_flush(6)
       endif
@@ -547,6 +601,25 @@ subroutine ccsd_trpdrv_openacc(t1,
          call qexit('trpdrv',0)
       endif
 !
+      deallocate( f1n, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f1n',1,MA_ERR)
+      deallocate( f2n, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f2n',2,MA_ERR)
+      deallocate( f3n, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f3n',3,MA_ERR)
+      deallocate( f4n, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f4n',4,MA_ERR)
+      deallocate( f1t, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f1t',5,MA_ERR)
+      deallocate( f2t, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f2t',6,MA_ERR)
+      deallocate( f3t, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f3t',7,MA_ERR)
+      deallocate( f4t, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('f4t',8,MA_ERR)
+
+      deallocate( eorb, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('eorb',10,MA_ERR)
       deallocate( dintc1, stat=alloc_error)
       if (alloc_error.ne.0) call errquit('dintc1',11,MA_ERR)
       deallocate( dintx1, stat=alloc_error)
@@ -559,14 +632,49 @@ subroutine ccsd_trpdrv_openacc(t1,
       if (alloc_error.ne.0) call errquit('dintx2',15,MA_ERR)
       deallocate( t1v2, stat=alloc_error)
       if (alloc_error.ne.0) call errquit('t1v2',16,MA_ERR)
+
+      deallocate( Tij, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Tij',100,MA_ERR)
+      deallocate( Tkj, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Tkj',101,MA_ERR)
+      deallocate( Tia, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Tia',102,MA_ERR)
+      deallocate( Tka, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Tka',103,MA_ERR)
+      deallocate( Xia, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Xia',104,MA_ERR)
+      deallocate( Xka, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Xka',105,MA_ERR)
+      deallocate( Jia, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Jia',106,MA_ERR)
+      deallocate( Jka, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Jka',107,MA_ERR)
+      deallocate( Kia, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Kia',108,MA_ERR)
+      deallocate( Kka, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Kka',109,MA_ERR)
+      deallocate( Jij, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Jij',110,MA_ERR)
+      deallocate( Jkj, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Jkj',111,MA_ERR)
+      deallocate( Kij, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Kij',112,MA_ERR)
+      deallocate( Kkj, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Kkj',113,MA_ERR)
+      deallocate( Dja, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Dja',114,MA_ERR)
+      deallocate( Djka, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Djka',115,MA_ERR)
+      deallocate( Djia, stat=alloc_error)
+      if (alloc_error.ne.0) call errquit('Djia',116,MA_ERR)
 !
 ! CUDA stuff
 !
       do shi=1,8
         err = cublasDestroy(handle(shi))
-        if (err.ne.0) call errquit('cublasDestroy',shi,UNKNOWN_ERR)
+        if (err.ne.0) call errquit('cublasDestroy',err,UNKNOWN_ERR)
         err = cudaStreamDestroy(stream(shi))
-        if (err.ne.0) call errquit('cudaStreamDestroy',shi,UNKNOWN_ERR)
+        if (err.ne.0) call errquit('cudaStreamDestroy',err,UNKNOWN_ERR)
       end do
 !
       end
diff --git a/src/ccsd/convert_single_double.F b/src/ccsd/convert_single_double.F
index 140276e3168..164c53de254 100644
--- a/src/ccsd/convert_single_double.F
+++ b/src/ccsd/convert_single_double.F
@@ -9,7 +9,11 @@ subroutine copy_32_to_64(n, a32, a64)
       real(kind=dp), intent(out) :: a64(n)
       !
       integer :: i
+#ifdef GNU_GE_4_8
       do concurrent (i=1:n)
+#else
+      do i=1,n
+#endif
           a64(i) = real(a32(i), kind=dp)
       end do
       end subroutine
@@ -25,7 +29,11 @@ subroutine copy_64_to_32(n, a64, a32)
       real(kind=sp), intent(out) :: a32(n)
       !
       integer :: i
+#ifdef GNU_GE_4_8
       do concurrent (i=1:n)
+#else
+      do i=1,n
+#endif
           a32(i) = real(a64(i), kind=sp)
       end do
       end subroutine
@@ -41,7 +49,11 @@ subroutine add_32_to_64(n, a32, a64)
       real(kind=dp), intent(inout) :: a64(n)
       !
       integer :: i
+#ifdef GNU_GE_4_8
       do concurrent (i=1:n)
+#else
+      do i=1,n
+#endif
           a64(i) = a64(i) + real(a32(i), kind=dp)
       end do
       end subroutine
@@ -57,7 +69,11 @@ subroutine add_64_to_32(n, a64, a32)
       real(kind=sp), intent(inout) :: a32(n)
       !
       integer :: i
+#ifdef GNU_GE_4_8
       do concurrent (i=1:n)
+#else
+      do i=1,n
+#endif
           a32(i) = a32(i) + real(a64(i), kind=sp)
       end do
       end subroutine
diff --git a/src/config/32_to_64 b/src/config/32_to_64
index 39a93797b51..78f5cd5c9e5 100755
--- a/src/config/32_to_64
+++ b/src/config/32_to_64
@@ -1,4 +1,4 @@
-#!/bin/bash 
+#!/usr/bin/env bash
 #
 # $Id$
 #
diff --git a/src/config/64_to_32 b/src/config/64_to_32
index 152ca9892ba..8645d7f80a5 100755
--- a/src/config/64_to_32
+++ b/src/config/64_to_32
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 #
 # $Id$
 #
diff --git a/src/config/check_env.sh b/src/config/check_env.sh
new file mode 100755
index 00000000000..ee2f8d57809
--- /dev/null
+++ b/src/config/check_env.sh
@@ -0,0 +1,10 @@
+#!/usr/bin/env bash
+if [[ -z $1 ]]; then
+    #undefined
+    exit=1
+elif [[ $1 == "N" ]] || [[ $1 == "n" ]] || [[ $1 == "0" ]] ; then
+    exit=0
+else
+    exit=1
+fi
+echo $exit
diff --git a/src/config/data.64_to_32 b/src/config/data.64_to_32
index 958810b4c05..5303e3842c7 100644
--- a/src/config/data.64_to_32
+++ b/src/config/data.64_to_32
@@ -40,6 +40,7 @@ dsymv      ysymv
 dsyr2      ysyr2         
 dsyr2k     ysyr2k        
 dsyrk      ysyrk         
+dsysv      ysysv
 dtrmm      ytrmm         
 dtrmv      ytrmv         
 dtrsm      ytrsm         
diff --git a/src/config/has_blas b/src/config/has_blas
index 77b9023f471..ed11f06cdc0 100755
--- a/src/config/has_blas
+++ b/src/config/has_blas
@@ -1,4 +1,4 @@
-#!/bin/bash -f
+#!/usr/bin/env bash
 #
 # $Id$
 #
@@ -13,18 +13,8 @@ if [ -z "$NWCHEM_TOP" ]; then
    echo "Usage: has_blas file_1 [file_2 file_3 ...]"
    exit 1
 fi
-  if [ -x /msrc/apps/bin/perl ]; then
-      perlexe=/msrc/apps/bin/perl
-  elif [ -x /usr/local/bin/perl ]; then
-      perlexe=/usr/local/bin/perl
-  elif [ -x /usr/local/gnu/bin/perl ]; then
-      perlexe=/usr/local/gnu/bin/perl
-  elif [ -x /usr/gnu/bin/perl ]; then
-      perlexe=/usr/gnu/bin/perl
-  else
 # assume perl is in your path
       perlexe=perl
-  fi
   perlscript=$NWCHEM_TOP/src/config/hasblas.pl
 
 if [[ $# -eq 0 ]] ; then
diff --git a/src/config/has_dblas b/src/config/has_dblas
index 129f4ff9342..e904d14a46b 100755
--- a/src/config/has_dblas
+++ b/src/config/has_dblas
@@ -1,4 +1,4 @@
-#!/bin/bash -f
+#!/usr/bin/env bash 
 #
 # $Id$
 #
@@ -13,18 +13,8 @@ if [ -z "$NWCHEM_TOP" ]; then
    echo "Usage: has_dblas file_1 [file_2 file_3 ...]"
    exit 1
 fi
-  if [ -x /msrc/apps/bin/perl ]; then
-      perlexe=/msrc/apps/bin/perl
-  elif [ -x /usr/local/bin/perl ]; then
-      perlexe=/usr/local/bin/perl
-  elif [ -x /usr/local/gnu/bin/perl ]; then
-      perlexe=/usr/local/gnu/bin/perl
-  elif [ -x /usr/gnu/bin/perl ]; then
-      perlexe=/usr/gnu/bin/perl
-  else
 # assume perl is in your path
       perlexe=perl
-  fi
   perlscript=$NWCHEM_TOP/src/config/hasdblas.pl
 
 if [[ $# -eq 0 ]] ; then
diff --git a/src/config/has_sblas b/src/config/has_sblas
index 87dffa0ec4b..00cf2a72960 100755
--- a/src/config/has_sblas
+++ b/src/config/has_sblas
@@ -1,4 +1,4 @@
-#!/bin/csh 
+#!/usr/bin/env bash
 #
 # $Id$
 #
@@ -6,31 +6,21 @@
 # confirms file(s) that have blas/lapack calls now using the perl scripts
 # reports all single precision routines
 #
-if (! ($?NWCHEM_TOP)) then
+if [ -z "$NWCHEM_TOP" ]; then
    echo "the environement variable NWCHEM_TOP must first be set"
    echo "csh/tcsh:     setenv NWCHEM_TOP .../nwchem"
    echo "sh/bash/ksh:  NWCHEM_TOP=.../nwchem;export NWCHEM_TOP"
    echo "Usage: has_sblas file_1 [file_2 file_3 ...]"
    exit 1
-endif
-if (-x /msrc/apps/bin/perl) then
-   set perlexe    = /msrc/apps/bin/perl
-else if (-x /usr/local/bin/perl) then
-   set perlexe    = /usr/local/bin/perl
-else if (-x /usr/local/gnu/bin/perl) then
-   set perlexe    = /usr/local/gnu/bin/perl
-else if (-x /usr/gnu/bin/perl) then
-   set perlexe    = /usr/gnu/bin/perl
-else
+fi
 # assume perl is in your path (scarry)
-   set perlexe = perl
-endif
-set perlscript = {$NWCHEM_TOP}/src/config/hassblas.pl
+      perlexe=perl
+  perlscript=$NWCHEM_TOP/src/config/hassblas.pl
 
-if ($#argv == 0) then
+if [[ $# -eq 0 ]] ; then
    echo "Usage: has_sblas file_1 [file_2 file_3 ...]"
    exit 2
-endif
+fi
 
-$perlexe $perlscript $argv
+$perlexe $perlscript "$@"
 
diff --git a/src/config/makefile.h b/src/config/makefile.h
index f924f75db85..d8cdf6f19fa 100644
--- a/src/config/makefile.h
+++ b/src/config/makefile.h
@@ -226,6 +226,10 @@ endif
 #JN: under the new structure, tools should be listed first as
 # their header files are needed for dependency analysis of
 # other NWChem modules
+ifdef USE_LIBXC
+  NW_CORE_SUBDIRS += libext
+endif
+
 ifdef BUILD_OPENBLAS
   ifndef BLAS_SIZE
     BLAS_SIZE=8
@@ -260,6 +264,21 @@ endif
   endif
       SCALAPACK=-L$(NWCHEM_TOP)/src/libext/lib -lnwc_scalapack
 endif      
+ifdef BUILD_ELPA
+NW_CORE_SUBDIRS += libext
+#      ifeq ($(or $(BUILD_SCALAPACK),$(BUILD_OPENBLAS)),)
+#$(info     )
+#$(info You must set)
+#$(info BUILD_SCALAPACK  and BUILD_OPENBLAS)
+#$(info when using BUILD_ELPA )
+#$(info )
+#$(error )
+#endif
+  ifndef SCALAPACK_SIZE
+    SCALAPACK_SIZE=8
+  endif
+      ELPA=-L$(NWCHEM_TOP)/src/libext/lib -lnwc_elpa -I$(NWCHEM_TOP)/src/libext/include/elpa/modules
+endif
 ifdef BUILD_MPICH
 NW_CORE_SUBDIRS += libext
       PATH := $(NWCHEM_TOP)/src/libext/bin:$(PATH)
@@ -267,6 +286,8 @@ NW_CORE_SUBDIRS += libext
       MPI_LIB     = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH)  $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
       LIBMPI      = $(shell PATH=$(NWCHEM_TOP)/src/libext/bin:$(PATH) $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
 endif
+
+
 ifndef EXTERNAL_GA_PATH
 NW_CORE_SUBDIRS += tools
 endif
@@ -812,7 +833,7 @@ ifeq ($(TARGET),IBM64)
    COPTIONS = -q64
   FOPTIMIZE = -O3 -qstrict -NQ40000 -NT80000  -qarch=auto -qtune=auto
   RSQRT=y
-  FDEBUG = -O2 -qmaxmem=8192
+  FDEBUG = -O2 -qmaxmem=8192 -qsuppress=1500-030
   ifdef RSQRT
     FOPTIMIZE  += -qfloat=rsqrt:fltint
   endif
@@ -828,7 +849,7 @@ ifeq ($(TARGET),IBM64)
     FOPTIMIZE  += -qfloat=rsqrt:fltint
     FVECTORIZE  += -qfloat=rsqrt:fltint
   endif
-  COPTIMIZE = -O -qmaxmem=8192
+  COPTIMIZE = -O -qmaxmem=8192 -qsuppress=1500-030
 
   DEFINES = -DIBM -DAIX -DEXTNAME
   DEFINES += -DCHKUNDFLW
@@ -1011,7 +1032,7 @@ ifeq ($(TARGET),MACX)
     _FC=xlf
     XLFMAC=y
     FOPTIONS = -qextname -qfixed -qnosave  -qalign=4k
-    FOPTIONS +=  -NQ40000 -NT80000 -NS2048 -qmaxmem=8192 -qxlf77=leadzero
+    FOPTIONS +=  -NQ40000 -NT80000 -NS2048 -qmaxmem=8192 -qsuppress=1500-030 -qxlf77=leadzero
     FOPTIMIZE= -O3 -qstrict  -qarch=auto -qtune=auto -qcache=auto -qcompact
     ifdef RSQRT
       FOPTIMIZE  += -qfloat=rsqrt:fltint
@@ -1050,11 +1071,12 @@ ifeq ($(TARGET),MACX)
 #gcc version 4.2.0 200512 (experimental)
         LINK.f = gfortran -m32  $(LDFLAGS) 
         FDEBUG = -O0 -g
-        FOPTIMIZE  = -O2 -ffast-math -Wuninitialized 
+        FOPTIMIZE  = -O2 -ffast-math
+        FOPTIMIZE  += -Wuninitialized -Wno-maybe-uninitialized 
         DEFINES  += -DGFORTRAN
-        GNUMAJOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
+        GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
         ifdef GNUMAJOR
-        GNUMINOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24)
+        GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24)
         GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
         GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 ] && echo true)
         GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
@@ -1068,7 +1090,11 @@ ifeq ($(TARGET),MACX)
           FOPTIONS +=-fno-aggressive-loop-optimizations
           FFLAGS_FORGA += -fno-aggressive-loop-optimizations
           
-          FOPTIONS += -Warray-bounds
+	  ifeq ($(V),-1)
+	    FOPTIONS += -w
+          else
+            FOPTIONS += -Warray-bounds
+	  endif
         endif
         ifeq ($(GNU_GE_6),true)
          FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
@@ -1211,15 +1237,26 @@ endif
         else
         FOPTIONS += -fdefault-integer-8
         endif
-        FOPTIMIZE = -O2 -ffast-math -Wuninitialized 
+        FOPTIMIZE = -O2 -ffast-math
+	ifeq ($(V),-1)
+         FOPTIONS += -w
+        else
+         FOPTIMIZE  += -Wuninitialized -Wno-maybe-uninitialized
+        endif
        DEFINES   += -DGFORTRAN -DGCC4
 #
-         FOPTIMIZE+= -funroll-all-loops -mtune=native 
+         FOPTIMIZE+= -funroll-all-loops
+         ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
+           FOPTIMIZE+= -mtune=native
+	 endif
          #FVECTORIZE=-O3 -ffast-math -mtune=native -mfpmath=sse -msse3 -ftree-vectorize -ftree-vectorizer-verbose=1   -fprefetch-loop-arrays  -funroll-all-loops
-         FVECTORIZE=-O3 -ffast-math -mtune=native -ftree-vectorize -ftree-vectorizer-verbose=1 -funroll-all-loops
-        GNUMAJOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
+         FVECTORIZE=-O3 -ffast-math -ftree-vectorize -ftree-vectorizer-verbose=1 -funroll-all-loops
+         ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
+          FVECTORIZE+= -mtune=native
+	 endif
+        GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
 	ifneq ($(strip $(GNUMAJOR)),)
-        GNUMINOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24)
+        GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __GNUC_MINOR | cut -c24)
         GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 \) ] && echo true)
         GNU_GE_4_8 = $(shell [ $(GNUMAJOR) -gt 4 -o \( $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 8 \) ] && echo true)
         GNU_GE_6 = $(shell [ $(GNUMAJOR) -ge 6  ] && echo true)
@@ -1232,7 +1269,11 @@ endif
           FOPTIMIZE +=-fno-aggressive-loop-optimizations
           FOPTIONS +=-fno-aggressive-loop-optimizations
           FFLAGS_FORGA += -fno-aggressive-loop-optimizations
-          FOPTIONS += -Warray-bounds
+	  ifeq ($(V),-1)
+	    FOPTIONS += -w
+          else
+            FOPTIONS += -Warray-bounds
+	  endif
         endif # GNU_GE_4_8
         ifeq ($(GNU_GE_6),true)
          FOPTIMIZE += -fno-tree-dominator-opts # solvation/hnd_cosmo_lib breaks
@@ -1286,7 +1327,10 @@ endif
         endif
         FOPTIONS += -fpp -g -no-save-temps
         FDEBUG    = -O2 -g
-        FOPTIMIZE = -O3 -xHost
+        FOPTIMIZE = -O3
+        ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
+          FOPTIMIZE += -xHost
+	endif
         ifdef USE_OPENMP
            ifeq ($(_IFCV15ORNEWER), Y)
              FOPTIONS  += -qopenmp
@@ -1344,7 +1388,12 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
 #
        NICE = nice -n 2
       SHELL := $(NICE) /bin/sh
-    CORE_SUBDIRS_EXTRA = blas lapack
+     ifeq ($(BLASOPT),)
+       CORE_SUBDIRS_EXTRA += blas
+     endif
+     ifeq ($(LAPACK_LIB),)
+       CORE_SUBDIRS_EXTRA += lapack
+     endif
          CC = gcc
      RANLIB = ranlib
   MAKEFLAGS = -j 1 --no-print-directory
@@ -1398,9 +1447,14 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
       COPTIMIZE  = -g -O2
       ifeq ($(_FC),gfortran)
         FOPTIONS   = # -Wextra -Wunused  
-        FOPTIMIZE  += -ffast-math -Wuninitialized
+        FOPTIMIZE  += -ffast-math
+	ifeq ($(V),-1)
+         FOPTIONS += -w
+        else
+         FOPTIMIZE  += -Wuninitialized -Wno-maybe-uninitialized
+        endif
         DEFINES  += -DGFORTRAN
-        GNUMAJOR=$(shell $(_FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
+        GNUMAJOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-)
         ifdef GNUMAJOR
           GNUMINOR=$(shell $(FC) -dM -E - < /dev/null 2> /dev/null | egrep __VERS | cut -c24)
           GNU_GE_4_6 = $(shell [ $(GNUMAJOR) -gt 4 ] || [ $(GNUMAJOR) -eq 4 -a $(GNUMINOR) -ge 6 ] && echo true)
@@ -1429,6 +1483,10 @@ ifeq ($(TARGET),$(findstring $(TARGET),LINUX CYGNUS CYGWIN))
           FOPTIONS   += -std=legacy
 	endif
 
+        ifdef USE_OPENMP
+           FOPTIONS  += -fopenmp
+           LDOPTIONS += -fopenmp
+        endif
 ifeq ($(LINUXCPU),x86) 
   ifeq ($(TARGET),CYGNUS)
     DEFINES += -DCYGNUS
@@ -1447,7 +1505,8 @@ ifeq ($(LINUXCPU),x86)
   COPTIONS   += -Wall  -malign-double 
   COPTIMIZE  += -g -O2
     FOPTIONS  +=  -malign-double -fno-globals -Wno-globals  -fno-silent #-Wunused  
-    FOPTIMIZE += -Wuninitialized -ffast-math -funroll-loops -fstrength-reduce 
+    FOPTIMIZE += -Wuninitialized
+    FOPTIMIZE += -ffast-math -funroll-loops -fstrength-reduce
     FOPTIMIZE += -fno-move-all-movables -fno-reduce-all-givs 
     FOPTIMIZE += -fforce-addr 
 # see http://gcc.gnu.org/bugzilla/show_bug.cgi?id=13037
@@ -1475,24 +1534,19 @@ endif
 #      COPTIONS   =  -march=i686 
       ifdef USE_GCC31
         FDEBUG=-O1 -g
+       ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
         COPTIMIZE +=-march=pentium4 -mcpu=pentium4 #-msse2 -mfpmath=sse 
-#        COPTIMIZE +=-fprefetch-loop-arrays -minline-all-stringops -fexpensive-optimizations
-        FOPTIMIZE +=-march=pentium4 -mcpu=pentium4# -msse2 -mfpmath=sse 
-#        FOPTIMIZE +=-fprefetch-loop-arrays -minline-all-stringops -fexpensive-optimizations
+        FOPTIMIZE +=-march=pentium4 -mcpu=pentium4# -msse2 -mfpmath=sse
+       endif
       else
-#        FOPTIMIZE  += -march=i686
-#        COPTIONS   = -Wall -march=i686 -malign-double 
         COPTIONS   = -Wall -malign-double 
       endif
     else
-    ifneq ($(_CPU),x86)
-#      COPTIONS   +=  -march=$(_CPU)
-#      FOPTIONS   +=  -march=$(_CPU)
-    endif
     endif
     ifeq ($(_CPU),k7)
        FOPTIONS   = -fno-second-underscore  
        COPTIONS   = -Wall -malign-double
+      ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
        ifdef  USE_GCC31
         FOPTIONS += -march=athlon
         COPTIONS += -march=athlon
@@ -1500,12 +1554,14 @@ endif
         FOPTIONS += -march=k6
         COPTIONS += -march=k6
        endif
+      endif
     endif
 
   ifeq ($(FC),pgf77)
     DEFINES   += -DPGLINUX
 # added -Kieee to get dlamc1 to work on pgf77 3.1-3 EA Jun 8th 2000
     FOPTIONS   = -Mdalign -Minform,warn -Mnolist -Minfo=loop -Munixlogical -Kieee
+   ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
     ifeq ($(_CPU),i586)
       FOPTIONS  += -tp p5  
     endif
@@ -1515,6 +1571,7 @@ endif
     ifeq ($(_CPU),i786)
       FOPTIONS  += -tp piv  -Mcache_align  -Mvect=prefetch
     endif
+   endif
     FOPTIMIZE  = -O2 -Mvect=assoc,cachesize:262144 -Munroll -Mnoframe
   endif
 # _FC=g77
@@ -1543,7 +1600,8 @@ endif
       FOPTIONS += -fpe-all=0 -traceback #-fp-model  precise
     endif
 
-    FOPTIMIZE = -O3 -prefetch  -unroll 
+    FOPTIMIZE = -O3 -prefetch  -unroll
+   ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
     ifeq ($(_CPU),i586)
       FOPTIMIZE +=  -tpp5 -xi # this are for PentiumII
     endif
@@ -1556,6 +1614,7 @@ endif
     ifeq ($(_CPU),i786)
       FOPTIMIZE +=  -tpp7 -xW    # this are for PentiumIV
     endif
+   endif
     DEFINES   += -DIFCLINUX
     ifneq ($(_IFCV7),Y)
       FOPTIMIZE += -ansi_alias-
@@ -1569,13 +1628,16 @@ endif
         CFLAGS_FORGA += -m32
         FFLAGS_FORGA += -m32
     endif
-        ifdef USE_OPENMP
-           FOPTIONS  += -fopenmp
-           LDOPTIONS += -fopenmp
+        FOPTIMIZE  += -O2 -ffast-math
+	ifeq ($(V),-1)
+         FOPTIONS += -w
+        else
+         FOPTIMIZE  += -Wuninitialized -Wno-maybe-uninitialized
         endif
-        FOPTIMIZE  += -O2 -ffast-math -Wuninitialized
         ifeq ($(_CPU),i786)
+         ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
           FOPTIONS += -march=pentium4 -mtune=pentium4
+	 endif
           FVECTORIZE = $(FOPTIMIZE) -O3 -ftree-vectorize 
           FVECTORIZE += -ftree-vectorizer-verbose=1
 #        FOPTIMIZE  += -fprefetch-loop-arrays -ftree-loop-linear
@@ -1594,6 +1656,7 @@ endif
   ifeq ($(CC),icc)
     COPTIONS   =   -mp1 -w -g #-vec-report1
     COPTIMIZE = -O3   -unroll 
+   ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
     ifeq ($(_CPU),i586)
       COPTIMIZE +=  -tpp5 -xi # this are for PentiumII
     endif
@@ -1603,6 +1666,7 @@ endif
     ifeq ($(_CPU),i786)
       COPTIMIZE +=  -tpp7 -xW   # this are for PentiumIV
     endif
+   endif
   endif
 endif
 
@@ -1621,7 +1685,7 @@ endif
     endif
     ifeq ($(_FC),xlf)
       FOPTIONS  = -q32  -qextname -qfixed 
-      FOPTIONS +=  -NQ40000 -NT80000 -NS2048 -qmaxmem=8192 -qxlf77=leadzero
+      FOPTIONS +=  -NQ40000 -NT80000 -NS2048 -qmaxmem=8192 -qsuppress=1500-030 -qxlf77=leadzero
       FOPTIMIZE= -O3 -qstrict -qfloat=fltint
       ifeq ($(FC),blrts_xlf)
         FOPTIMIZE+= -qarch=440 -qtune=440
@@ -1683,7 +1747,7 @@ ifeq ($(LINUXCPU),x86)
 endif
 #EXTRA_LIBS +=-lefence # link against Electricfence
 
-CORE_LIBS += -lnwclapack $(BLASOPT) -lnwcblas
+#CORE_LIBS += -lnwclapack $(BLASOPT) -lnwcblas
 
 # end of Linux, Cygnus
 endif
@@ -1721,12 +1785,25 @@ endif
         endif
         ifeq ($(PE_ENV),CRAY)
           _FC=crayftn
-          _CC=craycc
+#          _CC=craycc
+# as of 2021 cray cc is derived from clang
+          _CC=clang
+        endif
+        ifeq ($(PE_ENV),AOCC)
+          _FC=gfortran
+	  USE_FLANG=1
+          _CC=clang
+        endif
+        ifeq ($(PE_ENV),NVIDIA)
+#nvfortran same as pgf90
+          _FC=pgf90
+#nvcc same as pgcc
+          _CC=pgcc
         endif
         DEFINES  += -DCRAYXT -DNOIO
         USE_NOIO=1
       endif
-      ifeq ($(CC),gcc)
+      ifeq ($(shell $(CNFDIR)/strip_compiler.sh $(CC)),gcc)
         _CC=gcc
       endif
       ifeq ($(CC),pgcc)
@@ -1754,7 +1831,9 @@ endif
        _FC=ifort
       endif
       ifeq ($(FC),ifx)
-       _FC=ifx
+        USE_IFX=1
+       _IFCV8=1
+       _FC=ifort
       endif
       ifeq ($(shell $(CNFDIR)/strip_compiler.sh $(FC)),gfortran)
         _FC := gfortran
@@ -1780,9 +1859,16 @@ endif
        _FC=gfortran
        USE_FLANG=1
       endif
+      ifeq ($(shell $(CNFDIR)/strip_compiler.sh $(FC)),amdflang)
+       _FC=gfortran
+       USE_FLANG=1
+      endif
       ifeq ($(CC),clang)
        _CC=gcc
       endif
+      ifeq ($(CC),amdclang)
+       _CC=gcc
+      endif
       ifeq ($(CC),icx)
        _CC=gcc
       endif
@@ -1814,7 +1900,7 @@ endif
          FFLAGS_FORGA   = -march=rv64gc -mabi=lp64d
          CFLAGS_FORGA   = -march=rv64gc -mabi=lp64d
        endif
-      ifeq ($(_CC),gcc)
+    ifeq ($(_CC),$(findstring $(_CC),gcc clang))
        ifneq ($(DONTHAVEM64OPT),Y)
          COPTIONS   = -m64
        endif
@@ -1828,18 +1914,34 @@ endif
          DEFINES  +=-DMPICH_NO_ATTR_TYPE_TAGS
 #	 LDOPTIONS +=-Wl,-rpath=/usr/local/lib/gcc7
 	 LDOPTIONS += $(shell mpif90  -show 2>&1 |cut -d " " -f 2) 
+	 ARFLAGS = rU
       endif
       ifeq ($(_FC),gfortran)
        ifneq ($(DONTHAVEM64OPT),Y)
          FOPTIONS   = -m64
        endif
-        COPTIONS += -Wall
        ifdef  USE_FPE
+	ifdef USE_FLANG
+$(info     )
+$(info     USE_FPE not ready for flang)
+$(info     )
+$(error )
+	else
          FOPTIONS += -ffpe-trap=invalid,zero,overflow  -fbacktrace
+       endif
        else
         FOPTIONS   += -ffast-math #-Wunused  
        endif
+	ifeq ($(V),-1)
+        FOPTIONS += -w
+        COPTIONS += -w
+        else
         FOPTIMIZE  += -Wuninitialized
+        COPTIONS += -Wall
+        ifndef USE_FLANG
+        FOPTIMIZE  += -Wno-maybe-uninitialized
+        endif
+        endif
         DEFINES  += -DGFORTRAN
         DEFINES  += -DCHKUNDFLW -DGCC4
         ifeq ($(USE_FLANG),1)
@@ -1872,9 +1974,20 @@ endif
           FDEBUG +=-fno-aggressive-loop-optimizations
           FOPTIMIZE +=-fno-aggressive-loop-optimizations
           FFLAGS_FORGA += -fno-aggressive-loop-optimizations
-          FOPTIONS += -Warray-bounds
+	  ifeq ($(V),-1)
+	    FOPTIONS += -w
+          else
+            FOPTIONS += -Warray-bounds
+	  endif
         else
-          FOPTIONS   += -Wuninitialized # -Wextra -Wunused
+	  ifeq ($(V),-1)
+	    FOPTIONS += -w
+          else
+            FOPTIONS   += -Wuninitialized
+            ifndef USE_FLANG
+              FOPTIONS   += -Wno-maybe-uninitialized # -Wextra -Wunused
+            endif
+          endif
         endif
         ifeq ($(GNU_GE_8),true)
           FOPTIONS   += -std=legacy
@@ -1900,6 +2013,12 @@ endif
         else
              FOPTIONS += -s integer64
         endif
+      else ifeq ($(_FC),frt)
+       ifdef USE_I4FLAGS
+         FOPTIONS += -CcdLL8
+       else
+         FOPTIONS += -CcdLL8 -CcdII8
+       endif
       else
         ifdef USE_I4FLAGS
              FOPTIONS += -i4
@@ -2010,7 +2129,7 @@ ifeq ($(NWCHEM_TARGET),CATAMOUNT)
 endif
 
       # support for Intel(R) Fortran compiler
-      ifeq ($(_FC),ifx)
+      ifeq ($(_FC),ifxold)
         DEFINES += -DIFCV8 -DIFCLINUX
         FOPTIONS += -fpp -align
         FOPTIMIZE = -g -O3 -fimf-arch-consistency=true
@@ -2033,11 +2152,13 @@ endif
 
       # support for traditional Intel(R) Fortran compiler
       ifeq ($(_FC),ifort)
+    ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
      _GOTSSE3= $(shell cat /proc/cpuinfo | egrep sse3 | tail -n 1 | awk ' /sse3/  {print "Y"}')
      _GOTSSE42= $(shell cat /proc/cpuinfo | egrep sse4_2 | tail -n 1 | awk ' /sse4_2/  {print "Y"}')
      _GOTAVX= $(shell cat /proc/cpuinfo | egrep avx | tail -n 1 | awk ' /avx/  {print "Y"}')
      _GOTAVX2= $(shell cat /proc/cpuinfo | egrep fma | tail -n 1 | awk ' /fma/  {print "Y"}')
      _GOTAVX512F= $(shell cat /proc/cpuinfo | egrep avx512f | tail -n 1 | awk ' /avx512f/  {print "Y"}')
+    endif
        _IFCE = $(shell ifort -V  2>&1 |head -1 |awk ' /64/ {print "Y";exit};')
        _IFCV7= $(shell ifort -v  2>&1|egrep "Version "|head -n 1|awk ' /7./  {print "Y";exit}')
        _IFCV11= $(shell ifort -logo  2>&1|egrep "Version "|head -n 1|sed 's/.*Version \([0-9][0-9]\).*/\1/' | awk '{if ($$1 >= 11) {print "Y";exit}}')
@@ -2063,7 +2184,9 @@ endif
        endif
        FDEBUG= -O2 -g
        FOPTIMIZE = -O3  -unroll
+       ifndef USE_IFX
        FOPTIMIZE += -ip
+       endif
        FOPTIONS += -align -fpp
 # might be not need and the root cause for https://github.com/nwchemgit/nwchem/issues/255
 #           CPP=fpp -P
@@ -2084,10 +2207,17 @@ endif
                FOPTIONS  += -no-simd
              endif
              ifdef USE_OPENMP
+	     ifdef USE_IFX
+              FOPTIONS += -fiopenmp
+              ifdef USE_OFFLOAD
+              FOPTIONS += -fopenmp-targets=spirv64
+              endif
+	     else
                FOPTIONS += -qopenmp
                ifdef USE_OPTREPORT
                    FOPTIONS += -qopt-report-phase=openmp
                endif
+	      endif
              else
                FOPTIONS += -qno-openmp
              endif
@@ -2128,7 +2258,9 @@ endif
            DEFINES+= -DINTEL_64ALIGN
          else
 #           FOPTIMIZE += -xHost
+	   ifndef USE_IFX
 #crazy simd options
+           ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
 	     ifeq ($(_IFCV17), Y)
 	       ifeq ($(_GOTAVX512F),Y)
 	         FOPTIMIZE += -axCORE-AVX512
@@ -2138,17 +2270,26 @@ endif
 	           FOPTIMIZE += -axAVX
 	       else ifeq ($(_GOTSSE42),Y)
                   FOPTIMIZE += -axSSE4.2
+	       else ifeq ($(_GOTSSE3),Y) 
+                  FOPTIMIZE += -axSSE3
 	       endif
 	     endif
+	   endif
        FOPTIONS += -finline-limit=250
+       endif
          endif
        else
+        ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
          ifeq ($(_GOTSSE3),Y) 
            FOPTIMIZE += -xP -no-prec-div
          else
-           FOPTIMIZE +=  -tpp7 -ip
+           FOPTIMIZE +=  -tpp7
            FOPTIMIZE += -xW
          endif
+	endif
+        ifndef USE_IFX
+         FOPTIMIZE +=  -ip
+	endif
        endif
 
 
@@ -2224,15 +2365,17 @@ endif
          COPTIMIZE =  -O3
          COPTIMIZE += -ip -no-prec-div
       endif
-      ifeq ($(_CC),gcc)
+      ifeq ($(_CC),$(findstring $(_CC),gcc clang))
         COPTIONS   +=   -O3 -funroll-loops -ffast-math 
         ifdef USE_OPENMP
           COPTIONS += -fopenmp
         endif
       endif
+     ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
       ifdef USE_GCC34
         COPTIONS  +=   -march=k8 -mtune=k8
       endif
+     endif
 #     CORE_LIBS +=  $(BLASOPT) -lnwclapack -lnwcblas
      ifdef  USE_GPROF
         ifeq ($(NWCHEM_TARGET),CATAMOUNT)
@@ -2279,12 +2422,12 @@ endif
         ifndef USE_FPE
         FOPTIMIZE  += -ffast-math #2nd time
         endif
-        ifneq ($(FC),flang)
-        FOPTIMIZE  += -fprefetch-loop-arrays #-ftree-loop-linear
-        else
+        ifdef USE_FLANG
 	  ifdef USE_OPTREPORT
             FOPTIMIZE  += -Rpass=loop-vectorize -Rpass-missed=loop-vectorize -Rpass-analysis=loop-vectorize
           endif
+        else
+        FOPTIMIZE  += -fprefetch-loop-arrays #-ftree-loop-linear
         endif
         ifeq ($(GNU_GE_4_8),true)
           FOPTIMIZE  += -ftree-vectorize   
@@ -2293,7 +2436,7 @@ endif
              endif
         endif
 
-        ifeq ($(FC),flang)
+        ifdef USE_FLANG
 #AOMP flang crashes with -g in source using block data
         FDEBUG =  -O
 	  else
@@ -2307,14 +2450,23 @@ endif
 #http://gcc.gnu.org/bugzilla/show_bug.cgi?id=20178
           FOPTIONS +=  -ff2c -fno-second-underscore
         endif
-        ifeq ($(GNU_GE_4_6),true) 
+        ifeq ($(GNU_GE_4_6),true)
+        ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
           FOPTIMIZE +=  -mtune=native
+	 endif
 # causes slowdows in mp2/ccsd
 #          FOPTIONS += -finline-functions
         endif
 #        FVECTORIZE  += -ftree-vectorize -ftree-vectorizer-verbose=1
        ifdef  USE_FPE
+	ifdef USE_FLANG
+$(info     )
+$(info     USE_FPE not ready for flang)
+$(info     )
+$(error )
+	else
          FOPTIONS += -ffpe-trap=invalid,zero,overflow  -fbacktrace
+	endif
        endif
         ifeq ($(GOTMINGW64),1)
           EXTRA_LIBS += -lwsock32
@@ -2323,14 +2475,24 @@ endif
       endif
       ifeq ($(_FC),crayftn)
         # Jeff: Cray Fortran supports preprocessing as of version 8.2.2 (at least)
-        EXPLICITF = FALSE
-        CPP = /usr/bin/cpp  -P -C -traditional
-        CPPFLAGS += -DCRAYFORTRAN -DUSE_POSIXF
-        FCONVERT = $(CPP) $(CPPFLAGS) $< > $*.f
+#        EXPLICITF = FALSE
+	FOPTIONS += -hsystem_alloc -hoverindex
+# workaround for vectorization failures with cce 11
+        FOPTIONS += -hfp1
+	ifdef BUILD_OPENBLAS
+# avoid replacing code with library calls (eg _dgemm_) to avoid clash with openblas symbols
+	  FOPTIONS += -hnopattern
+	endif
         # USE_POSIXF is required because getlog is provided (GNU extension)
-        FOPTIONS   +=  -Ktrap=fp# -DCRAYFORTRAN -DUSE_POSIXF
-        FDEBUG   =    -g
-        FOPTIMIZE = -O2 -O scalar3,thread0,vector2,ipa2 #-rdm
+	DEFINES += -DCRAYFORTRAN -DUSE_POSIXF
+        ifdef  USE_FPE
+          FOPTIONS   +=  -Ktrap=fp
+	endif
+        ifdef USE_OPENMP
+          FOPTIONS   +=  -homp
+	endif
+        FDEBUG   =  -O scalar1,vector1,ipa1  -g
+        FOPTIMIZE = -O scalar3,vector2,ipa2
       endif
       ifeq ($(_FC),craycc)
         COPTIONS   =   -O
@@ -2347,12 +2509,31 @@ ifeq ($(_CPU),$(findstring $(_CPU),aarch64))
   endif
 
   ifeq ($(_CC),armclang)
-    COPTIONS += -O3 -funroll-loops -mcpu=native -armpl
+    COPTIONS += -O3 -funroll-loops
+      ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
+        ifeq ($(BLAS_SIZE),8)
+          COPTIMIZE +=  -armpl=ilp64
+        else
+          COPTIMIZE +=  -armpl=lp64
+        endif
+        ifdef USE_A64FX
+          COPTIMIZE += -mtune=a64fx -mcpu=a64fx 
+        else
+	 COPTIMIZE +=  -mcpu=native
+        endif
+      endif
     ifdef USE_OPENMP
       COPTIONS += -fopenmp
     endif
   endif
 
+  ifeq ($(_CC),fcc)
+    COPTIONS += -O3
+    ifdef USE_OPENMP
+      COPTIONS += -Kopenmp
+    endif
+  endif
+
   ifeq ($(_FC),gfortran)
     ifdef  USE_GPROF
       FOPTIONS += -pg
@@ -2375,8 +2556,17 @@ ifeq ($(_CPU),$(findstring $(_CPU),aarch64))
 
     FDEBUG += -g -O
 
-    ifeq ($(GNU_GE_4_6),true) 
-      FOPTIMIZE +=  -mtune=native
+    ifeq ($(GNU_GE_4_6),true)
+     ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1)
+      ifdef USE_A64FX
+        FOPTIMIZE += -mtune=a64fx -mcpu=a64fx
+	FOPTIMIZE += -march=armv8.2-a+sve
+      else
+	FOPTIMIZE += -mtune=native -mcpu=native
+      endif
+        FOPTIMIZE += -ffp-contract=fast -fopt-info-vec 
+        FOPTIMIZE += -fstack-arrays
+     endif
 # causes slowdows in mp2/ccsd
 #      FOPTIONS += -finline-functions
     endif
@@ -2388,6 +2578,28 @@ ifeq ($(_CPU),$(findstring $(_CPU),aarch64))
     endif
   endif  # end of gfortran
 
+  # A64fx
+  ifeq ($(FC),frt)
+
+    DEFINES += -DFUJITSU
+    FOPTIONS += -fs
+
+    LINK.f = $(FC)  $(LDFLAGS)
+    FOPTIMIZE  = -O3
+
+    ifeq ($(V),1)
+    $(info     FUJITSU FOPTIMIZE = ${FOPTIMIZE})
+    endif
+
+    ifdef USE_OPENMP
+      FOPTIONS  += -Kopenmp
+      LDOPTIONS += -Kopenmp
+    endif
+
+    FDEBUG += -g -O
+
+  endif
+
   ifeq ($(FC),armflang)
 
     ifdef USE_SHARED
@@ -2400,9 +2612,24 @@ ifeq ($(_CPU),$(findstring $(_CPU),aarch64))
     ifeq ($(V),1)
     $(info     ARMFLANG FOPTIMIZE = ${FOPTIMIZE})
     endif
+    ifeq ($(V),-1)
+      FOPTIONS += -w
+    endif
 
-    FDEBUG += -g -O 
-    FOPTIMIZE +=  -mtune=native -armpl
+    FDEBUG += -g -O
+    ifeq ($(shell $(CNFDIR)/check_env.sh $(USE_HWOPT)),1) 
+        ifeq ($(BLAS_SIZE),8)
+          FOPTIMIZE +=  -armpl=ilp64
+        else
+          FOPTIMIZE +=  -armpl=lp64
+        endif
+      ifdef USE_A64FX
+#mpcu=a64fx breaks integrals	    
+        FOPTIMIZE += -mtune=a64fx #-mcpu=a64fx 
+      else
+	FOPTIMIZE +=  -mcpu=native
+      endif
+    endif
 
     ifndef USE_FPE
       FOPTIMIZE  += -ffast-math #2nd time
@@ -2432,7 +2659,8 @@ ifeq ($(_CPU),$(findstring $(_CPU), ppc64 ppc64le))
       ifeq ($(_FC),xlf)
 #RSQRT=y breaks intchk QA
         FOPTIONS  =  -q64 -qextname -qfixed #-qnosave  #-qalign=4k
-        FOPTIONS +=  -NQ40000 -NT80000 -qmaxmem=8192 -qxlf77=leadzero
+        FOPTIONS +=  -NQ40000 -NT80000 -qmaxmem=8192 -qsuppress=1500-030 -qxlf77=leadzero
+        FOPTIONS +=  -qsuppress=cmpmsg
         ifdef  USE_GPROF
           FOPTIONS += -pg
           LDOPTIONS += -pg
@@ -2454,6 +2682,7 @@ ifeq ($(_CPU),$(findstring $(_CPU), ppc64 ppc64le))
              OFFLOAD_FOPTIONS = -qtgtarch=sm_70 -qoffload
              LDOPTIONS += -qoffload -lcudart -L$(NWC_CUDAPATH)
            endif
+	  LINK.f   = xlf_r   $(LDFLAGS)
         endif
         ifdef USE_I4FLAGS
           FOPTIONS += -qintsize=4
@@ -2524,7 +2753,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ))
     RANLIB     = $(BGCOMPILERS)/powerpc-bgl-blrts-gnu-ranlib
     DEFINES   += -DXLFLINUX -DBGL
     FOPTIMIZE += -qarch=440 -qtune=440 -qfloat=rsqrt:fltint
-    FOPTIONS   = -qEXTNAME -qxlf77=leadzero -NQ40000 -NT80000 -NS2048 -qmaxmem=8192
+    FOPTIONS   = -qEXTNAME -qxlf77=leadzero -NQ40000 -NT80000 -NS2048 -qmaxmem=8192 -qsuppress=1500-030
    endif
 
 #for BGP
@@ -2537,7 +2766,7 @@ ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ))
     AS     = powerpc-bgp-linux-as
     RANLIB = powerpc-bgp-linux-ranlib
     DEFINES += -DXLFLINUX
-    FOPTIONS = -qEXTNAME -qxlf77=leadzero -NQ40000 -NT80000 -NS2048 -qmaxmem=8192
+    FOPTIONS = -qEXTNAME -qxlf77=leadzero -NQ40000 -NT80000 -NS2048 -qmaxmem=8192 -qsuppress=1500-030
     FOPTIONS += -O3 -qstrict -qthreaded -qnosave -qalign=4k
     FOPTIMIZE += -O3 -qarch=450d -qtune=450 -qcache=auto -qunroll=auto -qfloat=rsqrt:fltint
     XLF11 = $(shell bgxlf -qversion  2>&1|grep Version|head -1| awk ' / 11./ {print "Y"}')
@@ -2559,7 +2788,12 @@ ifeq ($(TARGET),$(findstring $(TARGET),BGL BGP BGQ))
         CC         = mpicc
         DEFINES   += -DGFORTRAN -DGCC4
 
-        FOPTIONS  += -g -funderscoring -Wuninitialized 
+        FOPTIONS  += -g -funderscoring
+	ifeq ($(V),-1)
+         FOPTIONS += -w
+        else
+         FOPTIONS  += -Wuninitialized -Wno-maybe-uninitialized
+        endif
         FOPTIMIZE += -O3 -ffast-math
         FDEBUG    += -O1 -g
 
@@ -2964,6 +3198,19 @@ ifdef SLURM
   EXTRA_LIBS += $(SLURMOPT)
 endif
 
+# we build the libxc library
+ifdef USE_LIBXC
+  DEFINES += -DUSE_LIBXC
+  EXTRA_LIBS += -L$(NWCHEM_TOP)/src/libext/libxc/install/lib
+  EXTRA_LIBS += -lxcf03 -lxc
+endif
+# we use an external libxc library out of LIBXC_DIR
+ifdef LIBXC_DIR
+  DEFINES += -DUSE_LIBXC
+  EXTRA_LIBS += -L$(LIBXC_DIR)/lib
+  EXTRA_LIBS += -lxcf03 -lxc
+endif
+
 ifdef USE_SIMINT
 ifndef SIMINT_HOME
 SIMINT_HOME=$(NWCHEM_TOP)/src/NWints/simint/libsimint_source/simint_install
@@ -3045,6 +3292,9 @@ ifdef COMM_LIBS
  CORE_LIBS += $(COMM_LIBS) 
 endif 
 #endif
+ifdef USE_CRAYSHASTA
+ CORE_LIBS += -lpmi2
+endif
 ifdef USE_LINUXAIO
  CORE_LIBS += -lrt
 endif
@@ -3059,10 +3309,14 @@ CORE_LIBS += $(EXTRA_LIBS)
 ifdef OPTIMIZE
     FFLAGS = $(FOPTIONS) $(FOPTIMIZE)
     CFLAGS =  $(COPTIONS) $(COPTIMIZE)
+    FFLAGS += $(EXTRA_FOPTIONS) $(EXTRA_FOPTIMIZE)
+    CFLAGS += $(EXTRA_COPTIONS) $(EXTRA_COPTIMIZE)
 else
 # Need FDEBUG after FOPTIONS on SOLARIS to correctly override optimization
     FFLAGS = $(FOPTIONS) $(FDEBUG) 
     CFLAGS = $(COPTIONS) $(CDEBUG) 
+    FFLAGS += $(EXTRA_FOPTIONS) $(EXTRA_FDEBUG)
+    CFLAGS += $(EXTRA_COPTIONS) $(EXTRA_CDEBUG)
 endif
   INCLUDES = -I. $(LIB_INCLUDES) -I$(INCDIR) $(INCPATH)
   CPPFLAGS = $(INCLUDES) $(DEFINES) $(LIB_DEFINES)
@@ -3075,7 +3329,7 @@ endif
 MKDIR = mkdir
 #extract defines to be used with linear algebra libraries
       ifdef USE_INTERNALBLAS
-      DEFINES += -DINTERNALBLAS
+      DEFINES += -DBLAS_NOTHREADS
 endif
 ifdef BUILD_OPENBLAS
       DEFINES += -DOPENBLAS
@@ -3083,6 +3337,10 @@ endif
 ifeq ($(shell echo $(BLASOPT) |awk '/openblas/ {print "Y"; exit}'),Y)
       DEFINES += -DOPENBLAS
 endif
+# NVHPC compilers are distributed wtih OpenBLAS named as libblas/liblapack
+ifeq ($(shell echo $(BLASOPT) |awk '/\/nvidia\/hpc_sdk\// {print "Y"; exit}'),Y)
+      DEFINES += -DOPENBLAS
+endif
 ifeq ($(shell echo $(BLASOPT) |awk '/mkl/ {print "Y"; exit}'),Y)
       DEFINES += -DMKL
 endif
@@ -3095,16 +3353,48 @@ endif
 ifeq ($(shell echo $(BLASOPT) |awk '/Accelerate/ {print "Y"; exit}'),Y)
       DEFINES += -DACCELERATE
 endif
+ifeq ($(shell echo $(BLASOPT) |awk '/lsci/ {print "Y"; exit}'),Y)
+      DEFINES += -DCRAYBLAS
+endif
+ifeq ($(shell echo $(BLASOPT) |awk '/larmpl/ {print "Y"; exit}'),Y)
+      DEFINES += -DARMPL
+endif
+ifeq ($(shell echo $(BLASOPT) |awk '/latlas/ {print "Y"; exit}'),Y)
+      DEFINES += -DBLAS_NOTHREADS
+endif
+ifeq ($(shell echo $(BLASOPT) |awk '/SSL2BLAMP/ {print "Y"; exit}'),Y)
+      DEFINES += -DBLAS_OPENMP
+else ifeq ($(shell echo $(BLASOPT) |awk '/SSL2/ {print "Y"; exit}'),Y)
+      DEFINES += -DBLAS_NOTHREADS
+endif
+ifeq ($(shell echo $(BLASOPT) |awk '/lessl/ {print "Y"; exit}'),Y)
+  ifeq ($(shell echo $(BLASOPT) |awk '/smp/ {print "Y"; exit}'),Y)
+erroresslsmp:
+$(info     )
+$(info essl smp threaded libraries are deprecated)
+$(info since they conflict with OpenMP parallelization)
+$(info please use -lessl6464 or -lessl)
+$(error )
+  endif
+#      DEFINES += -DBLAS_OPENMP
+      DEFINES += -DBLAS_NOTHREADS
+# essl does not has the full lapack library
+      EXTRA_LIBS += -lnwclapack
+      CORE_SUBDIRS_EXTRA = lapack
+endif
+
 
 #
 # Define known suffixes mostly so that .p files don\'t cause pc to be invoked
 #
 V = 0
 ACTUAL_FC := $(FC)
+NWFC_-1 = @echo "Compiling $<..."; $(ACTUAL_FC)
 NWFC_0 = @echo "Compiling $<..."; $(ACTUAL_FC)
 NWFC_1 = $(ACTUAL_FC)
 NWFC = $(NWFC_$(V))
 ACTUAL_CC := $(CC)
+NWCC_-1 = @echo "Compiling $<..."; $(ACTUAL_CC)
 NWCC_0 = @echo "Compiling $<..."; $(ACTUAL_CC)
 NWCC_1 = $(ACTUAL_CC)
 NWCC = $(NWCC_$(V))
diff --git a/src/config/show_blas b/src/config/show_blas
index d2497e3a9b6..bea2e665d18 100755
--- a/src/config/show_blas
+++ b/src/config/show_blas
@@ -1,4 +1,4 @@
-#!/bin/csh 
+#!/usr/bin/env bash
 #
 # $Id$
 #
@@ -7,31 +7,21 @@
 # reports all single/double precision routines
 # also shows all matching lines
 #
-if (! ($?NWCHEM_TOP)) then
+if [ -z "$NWCHEM_TOP" ]; then
    echo "the environement variable NWCHEM_TOP must first be set"
    echo "csh/tcsh:     setenv NWCHEM_TOP .../nwchem"
    echo "sh/bash/ksh:  NWCHEM_TOP=.../nwchem;export NWCHEM_TOP"
    echo "Usage: show_blas file_1 [file_2 file_3 ...]"
    exit 1
-endif
-if (-x /msrc/apps/bin/perl) then
-   set perlexe    = /msrc/apps/bin/perl
-else if (-x /usr/local/bin/perl) then
-   set perlexe    = /usr/local/bin/perl
-else if (-x /usr/local/gnu/bin/perl) then
-   set perlexe    = /usr/local/gnu/bin/perl
-else if (-x /usr/gnu/bin/perl) then
-   set perlexe    = /usr/gnu/bin/perl
-else
-# assume perl is in your path (scarry)
-   set perlexe = perl
-endif
-set perlscript = {$NWCHEM_TOP}/src/config/showblas.pl
+fi
+# assume perl is in your path
+      perlexe=perl
+ perlscript=$NWCHEM_TOP/src/config/showblas.pl
 
-if ($#argv == 0) then
+if [[ $# -eq 0 ]] ; then
    echo "Usage: show_blas file_1 [file_2 file_3 ...]"
    exit 2
-endif
+fi
 
-$perlexe $perlscript $argv
+$perlexe $perlscript "$@"
 
diff --git a/src/config/show_dblas b/src/config/show_dblas
index 0ce7a82cc63..44701f12ad8 100755
--- a/src/config/show_dblas
+++ b/src/config/show_dblas
@@ -1,4 +1,4 @@
-#!/bin/csh 
+#!/usr/bin/env bash
 #
 # $Id$
 #
@@ -7,30 +7,19 @@
 # reports all double precision routines
 # also shows all matching lines
 #
-if (! ($?NWCHEM_TOP)) then
+if [ -z "$NWCHEM_TOP" ]; then
    echo "the environement variable NWCHEM_TOP must first be set"
    echo "csh/tcsh:     setenv NWCHEM_TOP .../nwchem"
    echo "sh/bash/ksh:  NWCHEM_TOP=.../nwchem;export NWCHEM_TOP"
    echo "Usage: show_dblas file_1 [file_2 file_3 ...]"
    exit 1
-endif
-if (-x /msrc/apps/bin/perl) then
-   set perlexe    = /msrc/apps/bin/perl
-else if (-x /usr/local/bin/perl) then
-   set perlexe    = /usr/local/bin/perl
-else if (-x /usr/local/gnu/bin/perl) then
-   set perlexe    = /usr/local/gnu/bin/perl
-else if (-x /usr/gnu/bin/perl) then
-   set perlexe    = /usr/gnu/bin/perl
-else
-# assume perl is in your path (scarry)
-   set perlexe = perl
-endif
-set perlscript = {$NWCHEM_TOP}/src/config/showdblas.pl
+fi
+      perlexe=perl
+  perlscript=$NWCHEM_TOP/src/config/showdblas.pl
 
-if ($#argv == 0) then
+if [[ $# -eq 0 ]] ; then
    echo "Usage: show_dblas file_1 [file_2 file_3 ...]"
    exit 2
-endif
-
-$perlexe $perlscript $argv
+fi
+echo executing  $perlexe $perlscript "$@"
+$perlexe $perlscript "$@"
diff --git a/src/config/show_sblas b/src/config/show_sblas
index a6bbee80e16..33be8be79c3 100755
--- a/src/config/show_sblas
+++ b/src/config/show_sblas
@@ -1,4 +1,4 @@
-#!/bin/csh 
+#!/usr/bin/env bash
 #
 # $Id$
 #
@@ -7,30 +7,20 @@
 # reports all single precision routines
 # also shows all matching lines
 #
-if (! ($?NWCHEM_TOP)) then
+if [ -z "$NWCHEM_TOP" ]; then
    echo "the environement variable NWCHEM_TOP must first be set"
    echo "csh/tcsh:     setenv NWCHEM_TOP .../nwchem"
    echo "sh/bash/ksh:  NWCHEM_TOP=.../nwchem;export NWCHEM_TOP"
    echo "Usage: show_sblas file_1 [file_2 file_3 ...]"
    exit 1
-endif
-if (-x /msrc/apps/bin/perl) then
-   set perlexe    = /msrc/apps/bin/perl
-else if (-x /usr/local/bin/perl) then
-   set perlexe    = /usr/local/bin/perl
-else if (-x /usr/local/gnu/bin/perl) then
-   set perlexe    = /usr/local/gnu/bin/perl
-else if (-x /usr/gnu/bin/perl) then
-   set perlexe    = /usr/gnu/bin/perl
-else
-# assume perl is in your path (scarry)
-   set perlexe = perl
-endif
-set perlscript = {$NWCHEM_TOP}/src/config/showsblas.pl
+fi
+# assume perl is in your path
+      perlexe=perl
+  perlscript=$NWCHEM_TOP/src/config/showsblas.pl
 
-if ($#argv == 0) then
+if [[ $# -eq 0 ]] ; then
    echo "Usage: show_sblas file_1 [file_2 file_3 ...]"
    exit 2
-endif
+fi
 
-$perlexe $perlscript $argv
+$perlexe $perlscript "$@"
diff --git a/src/config/strip_compiler.sh b/src/config/strip_compiler.sh
index 760a40e5e2a..d43b1dd3f34 100755
--- a/src/config/strip_compiler.sh
+++ b/src/config/strip_compiler.sh
@@ -1,6 +1,4 @@
 #/usr/bin/env bash
 #      ifeq ($(shell basename -- $(FC)| cut -d \- -f 1),nvfortran)
-echo '###' > /tmp/dbg_`id -u`.txt
-echo $(basename -- $1 | cut -d \- -f 1) >> /tmp/dbg_`id -u`.txt
-echo $(basename -- $1 | cut -d \- -f 1)
+echo $(basename -- $1 | cut -d \- -f 1 | sed 's/[0-9]*//g')
 
diff --git a/src/cphf/cphf_solve3.F b/src/cphf/cphf_solve3.F
index 46caeb17496..65452d5e987 100644
--- a/src/cphf/cphf_solve3.F
+++ b/src/cphf/cphf_solve3.F
@@ -129,9 +129,10 @@ subroutine cphf_solve3(rtdb, omega, lifetime, gamwidth)
       if (.not. rtdb_get(rtdb, 'cphf:ncomp', mt_int, 1, ncomp)) call
      &   errquit('cphf_solve3: failed to read ncomp ', 0, RTDB_ERR)
 
-      if (ncomp.gt.1 .and. lstatic) then ! something's fishy here
-        call errquit
-     &     ('cphf_solve3: static response but more than one component?',
+      if (ncomp.gt.1 .and. lstatic) then ! fishy ?
+        if (.not.lifetime) 
+     &    call errquit
+     &     ('cphf_solve3: static response no damping 2 compts.',
      &     ncomp, RTDB_ERR)
       elseif (ncomp.eq.1 .and. .not.lstatic) then ! fishy fishy
         call errquit
diff --git a/src/ddscf/GNUmakefile b/src/ddscf/GNUmakefile
index 4741135cc5d..4b8e9562819 100644
--- a/src/ddscf/GNUmakefile
+++ b/src/ddscf/GNUmakefile
@@ -48,7 +48,8 @@
         rohf_hessv3.o \
 	fock_2e_cam.o ga_get2eri.o scf_frozemb.o print_integrals.o \
 	rohf_hessv2_ext.o rohf_hessv3_ext.o uhf_hessv2_ext.o uhf_precond_ext.o \
-	scf_dump_evp_input.o
+	scf_dump_evp_input.o \
+	cosmo_fock.o
 
 
  OBJ_OPTIMIZE = \
diff --git a/src/ddscf/ao_replicated.F b/src/ddscf/ao_replicated.F
index c26ebaa3b0c..51154eeb5b4 100644
--- a/src/ddscf/ao_replicated.F
+++ b/src/ddscf/ao_replicated.F
@@ -418,7 +418,11 @@ subroutine fock_2e_rep(geom, basis, nfock, nbf, nsh, natom,
 
 *      if (owritefile) denmax = max(denmax,10.0d0) ! If do this not consistent
 c
-      dentol = min(dentolmax,tol2e/denmax,tol2e/denmax**2) ! Threshold to screen integs only
+      if(abs(denmax).gt.0) then
+         dentol = min(dentolmax,tol2e/denmax,tol2e/denmax**2) ! Threshold to screen integs only
+      else
+         dentol = tol2e
+      endif
 c
 c     If this is the first call for a potential semi-direct calculation 
 c     then we must save the tol2e since the definition of the tasks 
diff --git a/src/ddscf/cosmo_fock.F b/src/ddscf/cosmo_fock.F
new file mode 100644
index 00000000000..67f706122fa
--- /dev/null
+++ b/src/ddscf/cosmo_fock.F
@@ -0,0 +1,167 @@
+      subroutine cosmo_fock(basis, g)
+      implicit none
+#include "errquit.fh"
+#include "cint1cache.fh"
+#include "mafdecls.fh"
+#include "global.fh"
+#include "rtdb.fh"
+#include "inp.fh"
+#include "apiP.fh"
+#include "bas.fh"
+#include "cscfps.fh"
+#include "sym.fh"
+#include "geom.fh"
+#include "schwarz.fh"
+c     
+c     Compute the desired type of integrals (kinetic, potential, overlap)
+c     and ADD them into the given global array.
+c     
+c     Oskel indicates that the skeleton (petite-list symmetry) matrix should be
+c     built ... requires that ibas = jbas.
+c     
+c     arguments
+c     
+      integer basis             !< [Input] bra basis sets
+      integer g                !< [Output] GA handle to array 
+
+      integer g_loc
+      integer nao2
+      integer  maxg_in, mscratch_in
+c
+      integer  me, nproc, icount,
+     &        maxg, mscratch_2e2c, Nintegrals,
+     &        ishp, ifirstp, ilastp, nshp,
+     &        ishq, ifirstq, ilastq, nshq
+      integer lbuf, ibuf, lscr, iscr
+      integer geom
+      logical odoit
+      integer ishq1,ishq2,iat,jat,ishp1,ishp2
+      integer iptr,in0,in1,jn0,jn1,nbfa,nbfb
+      integer natoms 
+      integer vecl
+      double precision q2
+      double precision threshold
+      double precision eri_est
+      integer i0,i1,j0,j1,ilo,ihi
+      integer iat1,iat2,jat1,jat2
+      integer adrc,ldc,j,g_2
+      integer mem_lef
+      double precision q1,qsym
+      integer ishq_2
+      integer ijatom
+      integer next
+      integer nxtask
+      external nxtask
+      double precision qmax
+      logical ocache_save
+
+      call ga_sync()
+
+      ocache_save = ocache
+      ocache = .false.
+
+      threshold = 1d-12
+      qmax = 1d0
+
+      me = ga_nodeid()
+      nproc = ga_nnodes()
+
+      if(.not.ga_duplicate(g,g_loc,'local g')) call
+     .     errquit('int_1e_oldga0: dupl failed',0, GA_ERR)
+      call ga_zero(g_loc)
+
+      if (.not. bas_geom(basis, geom)) call errquit
+     $   ('int_1e_oldga0: basis corrupt?', 0, BASIS_ERR)
+c
+      call int_mem_1e(maxg_in, mscratch_in)
+      mscratch_2e2c = mscratch_in
+      maxg = maxg_in
+
+      if (.not. geom_ncent(geom, natoms))
+     &     call errquit('ga_get2eri: geom_ncent failed',73, GEOM_ERR)
+
+      if (.not. bas_nbf_ce_max(basis,vecl)) 
+     &  call errquit('cosmo_fock: bas_nbf_ce failed',0,BASIS_ERR)
+      if (.not.MA_Push_Get(MT_Dbl,mscratch_2e2c,'scr',lscr,iscr))
+     &   call errquit('ga_get2eri: cannot allocate scr',2, MA_ERR)
+cold      vecl=vecl*vecl*maxg
+      vecl=vecl*maxg
+      if (.not.MA_Push_Get(MT_Dbl,vecl,'buf',lbuf,ibuf))
+     &   call errquit('ga_get2eri: cannot allocate buf',0, MA_ERR)
+
+
+      ijatom = -1
+      next = nxtask(nproc,1)
+
+      do iat=1,natoms
+         if (.not. bas_ce2cnr(basis, iat, ishp1, ishp2))
+     &        call errquit('cosmo_fock: bas_cn2bfr',0,BASIS_ERR)
+         if (.not. bas_ce2bfr(basis, iat, in0, in1))
+     &        call errquit('cosmo_fock:  bas_cn2bfr',0,BASIS_ERR)
+         nbfa=in1-in0+1
+         do jat=1,iat
+            if (.not. bas_ce2cnr(basis, jat, ishq1, ishq2))
+     &           call errquit('cosmo_fock:bas_cn2bfr',0,BASIS_ERR)
+            if (.not. bas_ce2bfr(basis, jat, jn0, jn1))
+     &           call errquit('cosmo_fock: bas_cn2bfr',0,BASIS_ERR)
+            nbfb=jn1-jn0+1
+            ijatom = ijatom + 1
+            if (ijatom.eq.next) then
+
+            do ishp=ishp1,ishp2
+              if (.not. bas_cn2bfr(basis,ishp,ifirstp,ilastp))
+     &            call errquit('ga_get2eri:_cn2bfr',0,BASIS_ERR)
+              nshp = ilastp - ifirstp + 1
+              call dcopy(nbfb*nshp, 0.0d0,0, dbl_mb(ibuf), 1)
+              iptr=ibuf
+              do ishq=ishq1,ishq2
+
+                if (.not. bas_cn2bfr(basis,ishq,ifirstq,ilastq))
+     &               call errquit('cosmo_fock:bas_cn2bfr',0,BASIS_ERR)
+                nshq = ilastq - ifirstq + 1
+                nao2 = nshq*nshp
+
+                eri_est = schwarz_shell(ishp,ishq)
+                if (eri_est.gt.1.0d-12) then
+
+                Nintegrals=maxg
+                call int_1epot(basis,ishq,basis,ishp,mscratch_2e2c,
+     &                    Dbl_MB(iscr), Nintegrals,Dbl_MB(iptr))
+
+                if (iat.ne.jat) then
+                  call dscal(nao2,2d0,dbl_mb(iptr),1)
+                endif
+
+                endif ! schwarz
+
+                iptr=iptr+nao2
+              enddo            ! i shell loop
+              call ga_put(g_loc,ifirstp,ilastp,jn0,jn1,
+     &                    dbl_mb(ibuf),nshp)
+c     
+            enddo               ! j shell loop
+            next = nxtask(nproc,1)
+          endif
+
+         enddo                  ! i loop
+      enddo                     ! j loop
+
+      call ga_sync()
+      next=nxtask(-nproc,1)
+
+
+      if (.not.ma_chop_stack(lscr))
+     $  call errquit('cosmo_fock: could not deallocate scr',0,MA_ERR) 
+
+      call ga_symmetrize(g_loc)
+
+      ocache = ocache_save
+
+      call ga_dadd(1.0d0, g_loc, 1.0d0, g, g)
+      call ga_sync()            ! So that no nasty races can result
+      if (.not. ga_destroy(g_loc)) call errquit('int_1e_oldga0: gad?',0,
+     &     GA_ERR)
+      call ga_sync()            ! So that no nasty races can result
+
+
+      end
diff --git a/src/ddscf/fast/newfmm.F b/src/ddscf/fast/newfmm.F
index 72a661032b1..d6b50302c5e 100644
--- a/src/ddscf/fast/newfmm.F
+++ b/src/ddscf/fast/newfmm.F
@@ -1000,10 +1000,19 @@ subroutine fmm_pass2(depth, lmax, dimx, dimy, dimz, tree, wtree)
 c
 c     Determine which cells have descendents that have potentials
 c     by passing a boolean up the tree.
-c     
+c
       do level = depth,3,-1
+#ifdef CRAYFORTRAN
+!DIR$ NOVECTOR
+#endif
          do kz = 0, 2**level-1
+#ifdef CRAYFORTRAN
+!DIR$ NOVECTOR
+#endif
             do ky = 0, 2**level-1
+#ifdef CRAYFORTRAN
+!DIR$ NOVECTOR
+#endif
                do kx = 0, 2**level-1
                   kxp = kx/2    ! Parent box indices
                   kyp = ky/2
diff --git a/src/ddscf/ga_get2eri.F b/src/ddscf/ga_get2eri.F
index da621fc14d1..6c67ce5ff74 100644
--- a/src/ddscf/ga_get2eri.F
+++ b/src/ddscf/ga_get2eri.F
@@ -25,6 +25,7 @@ subroutine ga_get2eri(basis, g_2ceri,oskel,maxg_in,mscratch_in,
       integer iptr,in0,in1,jn0,jn1,nbfa,nbfb
       integer natoms 
       integer vecl
+      integer fjat
       double precision q2
       integer i0,i1,j0,j1,ilo,ihi
       integer iat1,iat2,jat1,jat2
@@ -39,6 +40,8 @@ subroutine ga_get2eri(basis, g_2ceri,oskel,maxg_in,mscratch_in,
       if (.not. geom_ncent(geom, natoms))
      &     call errquit('ga_get2eri: geom_ncent failed',73, GEOM_ERR)
       g_2 = ga_create_atom_blocked(geom, basis,'g2g2')
+      call ga_zero(g_2)
+
 
       if (util_ga2atoms(g_2, natoms, basis,
      A     iat1,iat2,jat1,jat2)) then
@@ -46,6 +49,7 @@ subroutine ga_get2eri(basis, g_2ceri,oskel,maxg_in,mscratch_in,
       call ga_distribution(g_2,
      .     ga_nodeid(), i0, i1, j0, j1)
       call ga_access(g_2, i0, i1, j0, j1, adrc, ldc)
+
 c     
 c     Compute the matrix of 2-ctr ERIs.
 c     
@@ -87,7 +91,12 @@ subroutine ga_get2eri(basis, g_2ceri,oskel,maxg_in,mscratch_in,
      &        call errquit('ga_get2eri:  bas_cn2bfr',0,
      &        BASIS_ERR)
          nbfa=in1-in0+1
-         do jat=jat1,jat2
+         if (oskel) then
+           fjat = jat2
+         else
+           fjat = min(iat,jat2)
+         endif
+         do jat=jat1,fjat
             if (.not. bas_ce2cnr(basis, jat, ishq1, ishq2))
      &           call errquit('ga_get2eri:bas_cn2bfr',0,
      &           BASIS_ERR)
@@ -120,6 +129,7 @@ subroutine ga_get2eri(basis, g_2ceri,oskel,maxg_in,mscratch_in,
                   if (oskel.and.iat.ne.jat) odoit=
      =                 sym_shell_pair(basis,ishq,ishp,q2)
                   if (odoit) then
+                     if (iat.ne.jat.and..not.oskel) q2 = 2d0*q2
                      Nintegrals=maxg
                      if(nintegrals+iptr-ibuf.gt.vecl) then
                      write(0,*) ga_nodeid(),
@@ -157,6 +167,7 @@ subroutine ga_get2eri(basis, g_2ceri,oskel,maxg_in,mscratch_in,
       call ga_copy(g_2,g_2ceri)
       if (.not. ga_destroy(g_2)) call errquit('ga_get2eri: gad?',
      &     0, 0)
+      if (.not.oskel) call ga_symmetrize(g_2ceri)
 c
       return
       end
diff --git a/src/ddscf/movecs_pr_anal.F b/src/ddscf/movecs_pr_anal.F
index c41cf71beb6..a3e6488b3a6 100644
--- a/src/ddscf/movecs_pr_anal.F
+++ b/src/ddscf/movecs_pr_anal.F
@@ -300,6 +300,7 @@ subroutine xlm_make_ao_poles(basis, center, g_xlm)
 #include "bas.fh"
 #include "geom.fh"
 #include "stdio.fh"
+#include "util_params.fh"
 c     
       integer basis             ! [input] basis 
       double precision center(3) ! [input] the expansion center
@@ -307,9 +308,8 @@ subroutine xlm_make_ao_poles(basis, center, g_xlm)
 c
       double precision one, two
       parameter (one=1.d0, two=2.d0)
-      double precision autoang, autoang2
-      parameter (autoang = 0.529177249)
-      parameter (autoang2 = autoang*autoang)
+      double precision autoang2
+      parameter (autoang2 = cau2ang*cau2ang)
 c
       integer mcart, l_xlm, k_xlm
       integer geom
@@ -388,17 +388,17 @@ subroutine xlm_make_ao_poles(basis, center, g_xlm)
 c       write(LuOut,*)' l, i, mcart, j, ind-k_mp, dbl_mb(ind) ',
 c     &             l, i, mcart, j, ind-k_mp, dbl_mb(ind)
                            if (l.eq.1.and.mcart.eq.1)then
-                              dbl_mb(ioff) = dbl_mb(ind)*autoang
+                              dbl_mb(ioff) = dbl_mb(ind)*cau2ang
 c                              write(LuOut,*)' ioff-k_xlm ', ioff-k_xlm
                            endif
                            if (l.eq.1.and.mcart.eq.2)then
                               ioff = ioff + 1
-                              dbl_mb(ioff) = dbl_mb(ind)*autoang
+                              dbl_mb(ioff) = dbl_mb(ind)*cau2ang
 c                              write(LuOut,*)' ioff-k_xlm ', ioff-k_xlm
                            endif
                            if (l.eq.1.and.mcart.eq.3)then
                               ioff = ioff + 2
-                              dbl_mb(ioff) = dbl_mb(ind)*autoang
+                              dbl_mb(ioff) = dbl_mb(ind)*cau2ang
 c                              write(LuOut,*)' ioff-k_xlm ', ioff-k_xlm
                            endif
                            if (l.eq.2.and.mcart.eq.1)then
diff --git a/src/ddscf/movecs_rotate.F b/src/ddscf/movecs_rotate.F
index 470041c6705..7989e1c8953 100644
--- a/src/ddscf/movecs_rotate.F
+++ b/src/ddscf/movecs_rotate.F
@@ -11,6 +11,7 @@ subroutine movecs_rotate(rtdb, geom, basis, nset, g_vecs,
 #include "geom.fh"
 #include "stdio.fh"
 #include "errquit.fh"
+#include "util_params.fh"
 c
 c     Read the MO's calculated at an old geometry and rotate them 
 c     to the active geometry.
@@ -260,9 +261,9 @@ subroutine movecs_rotate(rtdb, geom, basis, nset, g_vecs,
          x2 = xrott + xmid
          y2 = yrott + ymid
          z2 = zrott + zmid
-         x2 = x2 / 1.889725989d0
-         y2 = y2 / 1.889725989d0
-         z2 = z2 / 1.889725989d0
+         x2 = x2 * cau2ang
+         y2 = y2 * cau2ang
+         z2 = z2 * cau2ang
          if (ga_nodeid().eq.0) then
          write(6,4) x2,y2,z2
          endif
diff --git a/src/ddscf/rhf_dens_mo.F b/src/ddscf/rhf_dens_mo.F
index 1ad1c342ddf..73b1f883d3a 100644
--- a/src/ddscf/rhf_dens_mo.F
+++ b/src/ddscf/rhf_dens_mo.F
@@ -123,15 +123,7 @@ subroutine rhf_dens_to_mo(rtdb, geom, basis, nelec, nbf, nmo,
 *      call ga_summarize(0)
 c     
       if (oscfps) call pstat_on(ps_diag)
-#ifdef PARALLEL_DIAG
-#ifdef SCALAPACK
-      call ga_pdsyev(g_mofock, g_u, evals, 0)
-#else
-      call ga_diag_std(g_mofock, g_u, evals )
-#endif
-#else
-      call ga_diag_std_seq(g_mofock, g_u, evals )
-#endif
+      call util_diag_std(g_mofock, g_u, evals )
       if (oscfps) call pstat_off(ps_diag)
       call ga_sync()
 c     
diff --git a/src/ddscf/rohf_canon.F b/src/ddscf/rohf_canon.F
index 7d7b130f8c4..79ee96f3ec4 100644
--- a/src/ddscf/rohf_canon.F
+++ b/src/ddscf/rohf_canon.F
@@ -41,15 +41,7 @@ subroutine rohf_canon(oaufbau, oprint)
       call rohf_get_fock(g_fock)
 c
       if (oaufbau) then
-#if defined(PARALLEL_DIAG)
-#ifdef SCALAPACK
-         call ga_pdsyev(g_fock, g_u, dbl_mb(k_eval), 0)
-#else
-         call ga_diag_std(g_fock, g_u, dbl_mb(k_eval))
-#endif
-#else 
-         call ga_diag_std_seq(g_fock, g_u, dbl_mb(k_eval))
-#endif
+         call util_diag_std(g_fock, g_u, dbl_mb(k_eval))
       else
 c
 c     closed-closed piece
@@ -210,15 +202,7 @@ subroutine rohf_canon_sub0(g_fock, g_u, evals, ilo, ihi,
             enddo
             call ga_sync
 c
-#if defined(PARALLEL_DIAG)
-#ifdef SCALAPACK
-      call ga_pdsyev(g_tmp, g_v, tmp, 0) 
-#else
-      call ga_diag_std(g_tmp, g_v, tmp)
-#endif
-#else 
-      call ga_diag_std_seq(g_tmp, g_v, tmp)
-#endif
+            call util_diag_std(g_tmp, g_v, tmp)
             call ga_sync
             do i = 1, n
                evals(map(i)-ilo+1) = tmp(i)
diff --git a/src/ddscf/rohf_diis.F b/src/ddscf/rohf_diis.F
index 25a8da3d56e..00c583a5f0e 100644
--- a/src/ddscf/rohf_diis.F
+++ b/src/ddscf/rohf_diis.F
@@ -451,15 +451,7 @@ subroutine rohf_ao_orthonorm( nbf, g_over, g_xorth )
       if (.not.ma_push_get(MT_DBL, nbf, 'overlap', l_e, k_e ))
      $     call errquit('rohf_ao_orthonorm: cannot allocate over',0,
      &       MA_ERR)
-#if defined(PARALLEL_DIAG)
-#ifdef SCALAPACK
-      call ga_pdsyev(g_over, g_xorth, dbl_mb(k_e), 0)
-#else
-      call ga_diag_std( g_over, g_xorth, dbl_mb(k_e))
-#endif
-#else 
-      call ga_diag_std_seq( g_over, g_xorth, dbl_mb(k_e))
-#endif
+      call util_diag_std( g_over, g_xorth, dbl_mb(k_e))
 c               1/2
 c   X   = U  / s
 c    ij    ij   j
diff --git a/src/ddscf/rohf_fock.F b/src/ddscf/rohf_fock.F
index 513c58c36e2..04f91795736 100644
--- a/src/ddscf/rohf_fock.F
+++ b/src/ddscf/rohf_fock.F
@@ -174,9 +174,9 @@ subroutine rohf_fock(rtdb, geom, basis, nclosed, nopen, nmo,
      &                                  1,           ! 1 = closed  shell
      &                                  g_dens,      ! input density
      &                                  cosmo_file)  ! cosmo charges file name
-       call int_1e_ga(basis,basis,g_hcore,'cos_chg_pot',.false.)
        if (.not.ga_destroy(g_dens))
      &  call errquit('dft_roks_fock: ga_destroy failed g_dens',0,GA_ERR)
+       call cosmo_fock(basis,g_hcore)
       endif  ! cosmo check
 c
 c     add in frozen embedding
diff --git a/src/ddscf/rohf_precon.F b/src/ddscf/rohf_precon.F
index ba76c07c304..9a298d615b9 100644
--- a/src/ddscf/rohf_precon.F
+++ b/src/ddscf/rohf_precon.F
@@ -214,6 +214,8 @@ subroutine scf_precond_select(gnorm, max_grad, min_shift,
             ls_tol = 0.1d0
          endif
       endif
+c     guard against case nvir=0
+      if((nmo - nclosed - nopen).eq.0) pflg=0
 c     
 c     Determine if should canonicalize the orbitals to make the
 c     Hessian more diagonally dominant ... right now do a diag
diff --git a/src/ddscf/scf_lindep.F b/src/ddscf/scf_lindep.F
index 4fdff6fb8f1..716ae0c0ee0 100644
--- a/src/ddscf/scf_lindep.F
+++ b/src/ddscf/scf_lindep.F
@@ -49,15 +49,7 @@ subroutine scf_lindep(rtdb, geom, basis, g_u, n_indep)
        if (util_print('ao overlap', print_debug))
      $      call ga_print(g_over)
 c
-#ifdef PARALLEL_DIAG
-#ifdef SCALAPACK
-       call ga_pdsyevd(g_over, g_u, dbl_mb(k_ev), 0)
-#else
-       call ga_diag_std(g_over, g_u, dbl_mb(k_ev))
-#endif
-#else
-       call ga_diag_std_seq(g_over, g_u, dbl_mb(k_ev))
-#endif
+       call util_diag_std(g_over, g_u, dbl_mb(k_ev))
 c
 c     Get user input parameters ... only one allowed
 c
diff --git a/src/ddscf/uhf.F b/src/ddscf/uhf.F
index 23becc9bfdb..3013ff034c8 100644
--- a/src/ddscf/uhf.F
+++ b/src/ddscf/uhf.F
@@ -683,6 +683,7 @@ subroutine uhf_energy(rtdb, g_vecs, eone, etwo, enrep, ecosmo,
       double precision ecosmo !< [Output] The COSMO solvation energy
       integer g_dens(2),i
       character*255 cosmo_file
+      character*32 theory
 c     DIM/QM JEM
       logical ldimqm
       integer g_vdim
@@ -696,6 +697,18 @@ subroutine uhf_energy(rtdb, g_vecs, eone, etwo, enrep, ecosmo,
       logical ecp_get_high_chan
       external ecp_get_high_chan
 cc AJL/End
+c     
+c ... jochen 05/20: added an option to print contributions to
+c     the MO energies
+      logical epsana, master
+      integer l_diag, k_diag 
+      integer l_eps(2), k_eps(2)
+      integer imo, na, nb
+      double precision rtemp
+
+c     end of declarations
+c     -----------------------------------------------------------------
+
 c     
 c     Check
 c     
@@ -712,6 +725,23 @@ subroutine uhf_energy(rtdb, g_vecs, eone, etwo, enrep, ecosmo,
      &     'cphf_solve:cphf_uhf', mt_log, 1, cphf_uhf)) then
          cphf_uhf = .false.
       endif
+c ... analysis of orbital energies requested?      
+      master = (ga_nodeid().eq.0)
+      !if (master) write (6,*) 'hello from uhf_energy'
+      epsana = .false.
+      if (.not. rtdb_get(rtdb, 'dft:epscontributions',
+     &  mt_log, 1, epsana)) continue
+      
+      if (epsana) then               
+        if (.not.ma_push_get(MT_DBL,nbf,'uhf:diag',l_diag,k_diag))
+     &    call errquit('uhf: cannot allocate diag',1,MA_ERR)
+        if (.not.ma_push_get(MT_DBL,nbf,'uhf:eps1',l_eps(1),k_eps(1)))
+     &    call errquit('uhf: cannot allocate eps1',1,MA_ERR)
+        if (.not.ma_push_get(MT_DBL,nbf,'uhf:eps2',l_eps(2),k_eps(2)))
+     &    call errquit('uhf: cannot allocate eps2',1,MA_ERR)
+        call dfill(nbf, 0.0d0, dbl_mb(k_eps(1)), 1)
+        call dfill(nbf, 0.0d0, dbl_mb(k_eps(2)), 1)
+      end if ! epsana
 c     
 c     Arrays for AO density, coulomb and exchange matrices
 c
@@ -860,8 +890,10 @@ subroutine uhf_energy(rtdb, g_vecs, eone, etwo, enrep, ecosmo,
         call ga_dadd(1d0,f(4),1d0,g_tmp(4),f(4))   ! DFT xc part
 c
 c       destroy work space
-        if (.not. ga_destroy(g_tmp)) 
-     &   call errquit('uhf: ga corrupt?',0, GA_ERR)
+        do ifock = 1,nfock
+          if (.not. ga_destroy(g_tmp(ifock))) 
+     &      call errquit('uhf: ga corrupt?',0, GA_ERR)
+        end do
       end if  ! cam_exch
       call do_riscf (.true.)
 c
@@ -877,6 +909,91 @@ subroutine uhf_energy(rtdb, g_vecs, eone, etwo, enrep, ecosmo,
          e_b_xc = ga_ddot(g_b_dens,g_b_xc)
          etwo = etwo + e_a_xc + e_b_xc        
       endif
+c     
+c ... jochen: now that we have the C and XC Fock matrices,
+c     we can calculate their contributions to the orbital energies
+c     the arrays g_tmp(:) can be re-used for this purpose.
+c     
+      if (epsana) then
+        g_tmp(1) = ga_create_atom_blocked(geom, basis, 'tmp1')
+        g_tmp(2) = ga_create_atom_blocked(geom, basis, 'tmp2')
+c        
+c       Coulomb, alpha spin MOs
+        call ga_zero(g_tmp(1))
+        call ga_zero(g_tmp(2))
+        call two_index_transf(g_a_coul, g_vecs(1), g_vecs(1),
+     &    g_tmp(1), g_tmp(2))
+        call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
+        do imo = 1,nbf
+          dbl_mb(k_eps(1)+imo-1) = dbl_mb(k_diag+imo-1)
+        end do
+        call ga_zero(g_tmp(1))
+        call ga_zero(g_tmp(2))
+        call two_index_transf(g_b_coul, g_vecs(1), g_vecs(1),
+     &    g_tmp(1), g_tmp(2))
+        call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
+        do imo = 1,nbf
+          dbl_mb(k_eps(1)+imo-1) = dbl_mb(k_eps(1)+imo-1)
+     &      + dbl_mb(k_diag+imo-1)
+        end do
+        if (master) write(6,*) 'V(C) alfa MOs'
+        do imo=1,nbf
+          if (master) write (6,*) imo, dbl_mb(k_eps(1)+imo-1)
+        end do
+c
+c       Coulomb, beta spin MOs
+        call ga_zero(g_tmp(1))
+        call ga_zero(g_tmp(2))
+        call two_index_transf(g_a_coul, g_vecs(2), g_vecs(2),
+     &    g_tmp(1), g_tmp(2))
+        call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
+        do imo = 1,nbf
+          dbl_mb(k_eps(2)+imo-1) = dbl_mb(k_diag+imo-1)
+        end do
+        call ga_zero(g_tmp(1))
+        call ga_zero(g_tmp(2))
+        call two_index_transf(g_b_coul, g_vecs(2), g_vecs(2),
+     &    g_tmp(1), g_tmp(2))
+        call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
+        do imo = 1,nbf
+          dbl_mb(k_eps(2)+imo-1) = dbl_mb(k_eps(2)+imo-1)
+     &      + dbl_mb(k_diag+imo-1)
+        end do
+        if (master) write(6,*) 'V(C) beta MOs'
+        do imo=1,nbf
+          if (master) write (6,*) imo, dbl_mb(k_eps(2)+imo-1)
+        end do
+c        
+c       XC, alfa spin MOs
+        call ga_zero(g_tmp(1))
+        call ga_zero(g_tmp(2))
+        call two_index_transf(g_a_exch, g_vecs(1), g_vecs(1),
+     &    g_tmp(1), g_tmp(2))
+        call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
+        if (master) write(6,*) 'V(XC) alfa MOs'
+        do imo=1,nbf
+          if (master) write (6,*) imo, -dbl_mb(k_diag+imo-1)
+        end do
+        do imo = 1,nbf
+          dbl_mb(k_eps(1)+imo-1) = dbl_mb(k_eps(1)+imo-1)
+     &      - dbl_mb(k_diag+imo-1)
+        end do
+c        
+c       XC, beta spin MOs
+        call ga_zero(g_tmp(1))
+        call ga_zero(g_tmp(2))
+        call two_index_transf(g_b_exch, g_vecs(2), g_vecs(2),
+     &    g_tmp(1), g_tmp(2))
+        call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
+        if (master) write(6,*) 'V(XC) beta MOs'
+        do imo=1,nbf
+          if (master) write (6,*) imo, -dbl_mb(k_diag+imo-1)
+        end do
+        do imo = 1,nbf
+          dbl_mb(k_eps(2)+imo-1) = dbl_mb(k_eps(2)+imo-1)
+     &      - dbl_mb(k_diag+imo-1)
+        end do        
+      end if ! epsana
 c
       if (odebug .and. ga_nodeid().eq.0) then
          write(6,*) ' coulomb energies', e_a_coul, e_b_coul
@@ -935,6 +1052,31 @@ subroutine uhf_energy(rtdb, g_vecs, eone, etwo, enrep, ecosmo,
         call ga_dadd(1.d0,g_a_hcore,1.d0,g_zora_Kinetic(1),g_a_hcore) ! zora kinetic
       endif
 
+      if (epsana) then
+c       MO energy analysis: print T contribs, but do not yet
+c       add to the accumulated MO energies
+c        
+c       T, alfa spin MOs
+        call ga_zero(g_tmp(1))
+        call ga_zero(g_tmp(2))
+        call two_index_transf(g_a_hcore, g_vecs(1), g_vecs(1),
+     &    g_tmp(1), g_tmp(2))
+        call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
+        if (master) write(6,*) 'T alfa MOs'
+        do imo=1,nbf
+          if (master) write (6,*) imo, dbl_mb(k_diag+imo-1)
+        end do
+c       T, beta spin MOs
+        call ga_zero(g_tmp(1))
+        call ga_zero(g_tmp(2))
+        call two_index_transf(g_a_hcore, g_vecs(2), g_vecs(2),
+     &    g_tmp(1), g_tmp(2))
+        call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
+        if (master) write(6,*) 'T beta MOs'
+        do imo=1,nbf
+          if (master) write (6,*) imo, dbl_mb(k_diag+imo-1)
+        end do
+      end if ! epsana
 cc If spin polarised ECP, split g_hcore
       if (ecp_channels.gt.1)
      &  call ga_copy(g_a_hcore,g_b_hcore)
@@ -948,12 +1090,56 @@ subroutine uhf_energy(rtdb, g_vecs, eone, etwo, enrep, ecosmo,
         call ga_copy(g_a_hcore,g_b_hcore)
       endif
 cc AJL/End
+
+      if (epsana) then
+c       MO energy analysis: 
+c        
+c       alfa spin MOs
+        call ga_zero(g_tmp(1))
+        call ga_zero(g_tmp(2))
+        call two_index_transf(g_a_hcore, g_vecs(1), g_vecs(1),
+     &    g_tmp(1), g_tmp(2))
+        call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
+        if (master) write(6,*) 'T+V(nuc) alfa MOs'
+        do imo=1,nbf
+          if (master) write (6,*) imo, dbl_mb(k_diag+imo-1)
+          dbl_mb(k_eps(1)+imo-1) = dbl_mb(k_eps(1)+imo-1)
+     &      + dbl_mb(k_diag+imo-1)
+        end do
+c        
+c       beta spin MOs
+        call ga_zero(g_tmp(1))
+        call ga_zero(g_tmp(2))
+        call two_index_transf(g_b_hcore, g_vecs(2), g_vecs(2),
+     &    g_tmp(1), g_tmp(2))
+        call ga_get_diagonal(g_tmp(2),dbl_mb(k_diag))
+        if (master) write(6,*) 'T+V(nuc) beta MOs'
+        do imo=1,nbf
+          if (master) write (6,*) imo, dbl_mb(k_diag+imo-1)
+          dbl_mb(k_eps(2)+imo-1) = dbl_mb(k_eps(2)+imo-1)
+     &      + dbl_mb(k_diag+imo-1)
+        end do
+        if (master) write (6,'(//1x,a)')
+     &    'spin MO energies with T + V(nuc) + V(C) + V(XC)'
+        do imo = 1,nbf
+          if (master) write (6,*) imo,
+     &       dbl_mb(k_eps(1)+imo-1) ,  dbl_mb(k_eps(2)+imo-1)
+        end do
+      end if ! epsana      
 c
 c     cosmo charges, potential and energy contribution
 c
       if (cosmo_on) then
-         call errquit('uhf_energy not compatible with COSMO',0,
-     C     CAPMIS_ERR)
+c     check if we are doing dft (e.g. cphf case)
+         if (.not. rtdb_cget(rtdb, 'task:theory', 1, theory))
+     $        call errquit('hnd_property: theory not specified',555,
+     &        INPUT_ERR)
+         if (theory.eq.'hyb') theory = 'dft'
+         if(theory.ne.'dft') then
+            if(master) write(6,*) ' UHF theory ',theory
+            call errquit('uhf_energy not compatible with COSMO',0,
+     C           CAPMIS_ERR)
+         endif
       endif
       if(cosmo_on.and.cosmo_phase.eq.2) then
         cosmo_file = "cosmo.xyz"
@@ -968,8 +1154,10 @@ subroutine uhf_energy(rtdb, g_vecs, eone, etwo, enrep, ecosmo,
      &                                  g_dens,      ! input density
      &                                  cosmo_file)  ! cosmo charges file name
 cc AJL/Begin/SPIN ECPs
-        call int_1e_ga(basis,basis,g_a_hcore,'cos_chg_pot',.false.)
-        call int_1e_ga(basis,basis,g_b_hcore,'cos_chg_pot',.false.)
+        call ga_zero(g_dens(1))
+        call cosmo_fock(basis,g_dens)
+        call ga_add(1d0, g_dens, 1d0, g_a_hcore, g_a_hcore)
+        call ga_add(1d0, g_dens, 1d0, g_b_hcore, g_b_hcore)
 cc AJL/End
         do i = 1, 2
          if (.not.ga_destroy(g_dens(i)))
@@ -1038,6 +1226,334 @@ subroutine uhf_energy(rtdb, g_vecs, eone, etwo, enrep, ecosmo,
          call ga_print(cuhf_g_falpha)
          call ga_print(cuhf_g_fbeta)
       endif
+c
+       if (epsana) then
+c ... jochen: full MO energies, with all additional contributions
+         
+         call ga_get_diagonal(cuhf_g_falpha,dbl_mb(k_eps(1)))
+         call ga_get_diagonal(cuhf_g_fbeta,dbl_mb(k_eps(2)))
+         
+         if (master) write (6,'(//1x,a)')
+     &     'spin MO energies with all contributions (COSMO, etc.)'
+         do imo = 1,nbf
+           if (master) write (6,*) imo,
+     &       dbl_mb(k_eps(1)+imo-1) ,  dbl_mb(k_eps(2)+imo-1)
+         end do
+
+c ... jochen: for good measure, let's also calculate some ERIs
+c        for the frontier MOs. This is NOT efficient, but oh well ...
+c        we use g_?_dens etc for scratch and assign them to
+c        shorter variable names
+
+         d(1) = g_a_dens
+         d(2) = g_b_dens
+         f(1) = g_a_coul
+         f(2) = g_b_coul
+
+         na = nalpha
+         nb = nbeta
+
+         if (master) write(6,'(/1x,a/)')
+     &     'Some ERIs, Mulliken notation [1 1* | 2 2*]'
+
+c        ------------------------------------------------------         
+c        Fock 2e matrix from alfa HOMO-1 density
+         
+         call ga_matmul_patch('n','t', one,0d0,
+     &     g_vecs(1) ,1, nbf, na-1, na-1,
+     &     g_vecs(1) ,na-1, na-1, 1, nbf,
+     &     d(1)      ,1,nbf,1,nbf)
+
+         jfac(1) = 1.0d0
+         kfac(1) = 0.0d0
+
+         call ga_zero (f(1))
+         call fock_2e(geom, basis, 1, jfac, kfac,
+     &     tol2e, oskel, d(1), f(1), .false.)
+
+         call two_index_transf(f(1), g_vecs(1), g_vecs(1),
+     $     d(2), f(2))
+
+         call ga_sync()
+         
+         call ga_get(f(2), na-1, na-1, na-1, na-1, rtemp,1)
+ 1001    format(1x,"[",i3,"a,",i3,"a |",i3,"a,",i3,"a]=",f15.8)
+         if (master) write(6,1001) na-1,na-1,na-1,na-1,rtemp
+
+         call ga_get(f(2), na, na, na, na, rtemp,1)
+         if (master) write(6,1001) na-1,na-1,na,na,rtemp
+         
+         call ga_get(f(2), na+1, na+1, na+1, na+1, rtemp,1)
+         if (master) write(6,1001) na-1,na-1,na+1,na+1,rtemp
+
+         call two_index_transf(f(1), g_vecs(2), g_vecs(2),
+     $     d(2), f(2))
+
+         call ga_sync()
+         
+         call ga_get(f(2), nb, nb, nb, nb, rtemp,1)
+         if (master) write(6,1001) na-1,na-1,nb,nb,rtemp
+         
+         call ga_get(f(2), nb+1, nb+1, nb+1, nb+1, rtemp,1)
+         if (master) write(6,1001) na-1,na-1,nb+1,nb+1,rtemp            
+
+c        ------------------------------------------------------         
+c        Fock 2e matrix from alfa HOMO density
+         
+         call ga_matmul_patch('n','t', one,0d0,
+     &     g_vecs(1) ,1, nbf, na, na,
+     &     g_vecs(1) ,na, na, 1, nbf,
+     &     d(1)      ,1,nbf,1,nbf)
+
+         jfac(1) = 1.0d0
+         kfac(1) = 0.0d0
+
+         call ga_zero (f(1))
+         call fock_2e(geom, basis, 1, jfac, kfac,
+     &     tol2e, oskel, d(1), f(1), .false.)
+
+         call two_index_transf(f(1), g_vecs(1), g_vecs(1),
+     $     d(2), f(2))
+
+         call ga_sync()
+         
+         call ga_get(f(2), na-1, na-1, na-1, na-1, rtemp,1)
+         if (master) write(6,1001) na,na,na-1,na-1,rtemp
+         
+         call ga_get(f(2), na, na, na, na, rtemp,1)
+         if (master) write(6,1001) na,na,na,na,rtemp
+         
+         call ga_get(f(2), na+1, na+1, na+1, na+1, rtemp,1)
+         if (master) write(6,1001) na,na,na+1,na+1,rtemp
+
+         call two_index_transf(f(1), g_vecs(2), g_vecs(2),
+     $     d(2), f(2))
+
+         call ga_sync()
+         
+         call ga_get(f(2), nb, nb, nb, nb, rtemp,1)
+         if (master) write(6,1001) na,na,nb,nb,rtemp
+         
+         call ga_get(f(2), nb+1, nb+1, nb+1, nb+1, rtemp,1)
+         if (master) write(6,1001) na,na,nb+1,nb+1,rtemp         
+
+         
+c        ------------------------------------------------------
+c        Fock 2e matrix from alfa LUMO density
+         na = nalpha
+         call ga_matmul_patch('n','t', one,0d0,
+     &     g_vecs(1) ,1, nbf, na+1, na+1,
+     &     g_vecs(1) ,na+1, na+1, 1, nbf,
+     &     d(1)      ,1,nbf,1,nbf)
+
+         jfac(1) = 1.0d0
+         kfac(1) = 0.0d0
+
+         call ga_zero (f(1))
+         call fock_2e(geom, basis, 1, jfac, kfac,
+     &     tol2e, oskel, d(1), f(1), .false.)
+
+         call two_index_transf(f(1), g_vecs(1), g_vecs(1),
+     $     d(2), f(2))
+
+         call ga_sync()
+         
+         call ga_get(f(2), na-1, na-1, na-1, na-1, rtemp,1)
+         if (master) write(6,1001) na+1,na+1,na-1,na-1,rtemp         
+
+         call ga_get(f(2), na, na, na, na, rtemp,1)
+         if (master) write(6,1001) na+1,na+1,na,na,rtemp         
+
+         call ga_get(f(2), na+1, na+1, na+1, na+1, rtemp,1)
+         if (master) write(6,1001) na+1,na+1,na+1,na+1,rtemp         
+
+         call two_index_transf(f(1), g_vecs(2), g_vecs(2),
+     $     d(2), f(2))
+
+         call ga_sync()
+         
+         call ga_get(f(2), nb, nb, nb, nb, rtemp,1)
+         if (master) write(6,1001) na+1,na+1,nb,nb,rtemp
+         
+         call ga_get(f(2), nb+1, nb+1, nb+1, nb+1, rtemp,1)
+         if (master) write(6,1001) na+1,na+1,nb+1,nb+1,rtemp             
+
+
+c        ------------------------------------------------------
+c        Fock 2e matrix from SYMMETRIZED alfa HOMO-HOMO-1 product
+         na = nalpha
+         call ga_matmul_patch('n','t', one,0d0,
+     &     g_vecs(1) ,1, nbf, na, na,
+     &     g_vecs(1) ,na-1, na-1, 1, nbf,
+     &     d(1)      ,1,nbf,1,nbf)
+
+         call ga_matmul_patch('n','t', 0.5d0,0.5d0,
+     &     g_vecs(1) ,1, nbf, na-1, na-1,
+     &     g_vecs(1) ,na, na, 1, nbf,
+     &     d(1)      ,1,nbf,1,nbf)         
+
+         jfac(1) = 1.0d0
+         kfac(1) = 0.0d0
+
+         call ga_zero (f(1))
+         call fock_2e(geom, basis, 1, jfac, kfac,
+     &     tol2e, oskel, d(1), f(1), .false.)
+
+         call two_index_transf(f(1), g_vecs(1), g_vecs(1),
+     $     d(2), f(2))
+
+         call ga_sync()
+
+         rtemp = zero
+         call ga_get(f(2), na-1, na-1, na, na, rtemp,1)
+         if (master) write(6,1001) na,na-1,na,na-1,rtemp
+         
+         rtemp = zero
+         call ga_get(f(2), na, na, na-1, na-1, rtemp,1)
+         if (master) write(6,1001) na-1,na,na-1,na,rtemp
+
+
+c        ------------------------------------------------------
+c        Fock 2e matrix from SYMMETRIZED alfa LUMO-HOMO-1 product
+         na = nalpha
+         call ga_matmul_patch('n','t', one,0d0,
+     &     g_vecs(1) ,1, nbf, na+1, na+1,
+     &     g_vecs(1) ,na-1, na-1, 1, nbf,
+     &     d(1)      ,1,nbf,1,nbf)
+
+         call ga_matmul_patch('n','t', 0.5d0,0.5d0,
+     &     g_vecs(1) ,1, nbf, na-1, na-1,
+     &     g_vecs(1) ,na+1, na+1, 1, nbf,
+     &     d(1)      ,1,nbf,1,nbf)         
+
+         jfac(1) = 1.0d0
+         kfac(1) = 0.0d0
+
+         call ga_zero (f(1))
+         call fock_2e(geom, basis, 1, jfac, kfac,
+     &     tol2e, oskel, d(1), f(1), .false.)
+
+         call two_index_transf(f(1), g_vecs(1), g_vecs(1),
+     $     d(2), f(2))
+         
+         rtemp = zero
+         call ga_get(f(2), na-1, na-1, na+1, na+1, rtemp,1)
+         if (master) write(6,1001) na+1,na-1,na+1,na-1,rtemp         
+
+         rtemp = zero
+         call ga_get(f(2), na+1, na+1, na-1, na-1, rtemp,1)
+         if (master) write(6,1001) na-1,na+1,na-1,na+1,rtemp  
+         
+c        ------------------------------------------------------
+c        Fock 2e matrix from SYMMETRIZED alfa LUMO-HOMO product
+         na = nalpha
+         call ga_matmul_patch('n','t', one,0d0,
+     &     g_vecs(1) ,1, nbf, na+1, na+1,
+     &     g_vecs(1) ,na, na, 1, nbf,
+     &     d(1)      ,1,nbf,1,nbf)
+
+         call ga_matmul_patch('n','t', 0.5d0,0.5d0,
+     &     g_vecs(1) ,1, nbf, na, na,
+     &     g_vecs(1) ,na+1, na+1, 1, nbf,
+     &     d(1)      ,1,nbf,1,nbf)         
+
+         jfac(1) = 1.0d0
+         kfac(1) = 0.0d0
+
+         call ga_zero (f(1))
+         call fock_2e(geom, basis, 1, jfac, kfac,
+     &     tol2e, oskel, d(1), f(1), .false.)
+
+         call two_index_transf(f(1), g_vecs(1), g_vecs(1),
+     $     d(2), f(2))
+
+         call ga_sync()
+
+         rtemp = zero
+         call ga_get(f(2), na, na, na+1, na+1, rtemp,1)
+         if (master) write(6,1001) na+1,na,na+1,na,rtemp
+
+         rtemp = zero
+         call ga_get(f(2), na+1, na+1, na, na, rtemp,1)
+         if (master) write(6,1001) na,na+1,na,na+1,rtemp
+
+
+c        ------------------------------------------------------
+c        Fock 2e matrix from SYMMETRIZED beta LUMO-HOMO product
+         na = nalpha
+         call ga_matmul_patch('n','t', one,0d0,
+     &     g_vecs(2) ,1, nbf, nb+1, nb+1,
+     &     g_vecs(2) ,nb, nb, 1, nbf,
+     &     d(1)      ,1,nbf,1,nbf)
+
+         call ga_matmul_patch('n','t', 0.5d0,0.5d0,
+     &     g_vecs(2) ,1, nbf, nb, nb,
+     &     g_vecs(2) ,nb+1, nb+1, 1, nbf,
+     &     d(1)      ,1,nbf,1,nbf)         
+
+         jfac(1) = 1.0d0
+         kfac(1) = 0.0d0
+
+         call ga_zero (f(1))
+         call fock_2e(geom, basis, 1, jfac, kfac,
+     &     tol2e, oskel, d(1), f(1), .false.)
+
+         call two_index_transf(f(1), g_vecs(1), g_vecs(1),
+     $     d(2), f(2))
+
+         call ga_sync()
+
+         rtemp = zero
+         call ga_get(f(2), nb, nb, nb+1, nb+1, rtemp,1)
+         if (master) write(6,1001) nb+1,nb,nb+1,nb,rtemp
+
+         rtemp = zero
+         call ga_get(f(2), nb+1, nb+1, nb, nb, rtemp,1)
+         if (master) write(6,1001) nb,nb+1,nb,nb+1,rtemp
+         
+         
+c        ------------------------------------------------------
+c        Fock 2e matrix from alfa HOMO + exchange setting
+c        This gives exactly the same exchange integral as when I
+c        call the routine with jfac instead and a symmetrized
+c        transition density. However, this only works OK when
+c        the functional is hfexch so we'll leaver this commented out
+c$$$         na = nalpha
+c$$$         call ga_matmul_patch('n','t', one,0d0,
+c$$$     &     g_vecs(1) ,1, nbf, na, na,
+c$$$     &     g_vecs(1) ,na, na, 1, nbf,
+c$$$     &     d(1)      ,1,nbf,1,nbf)
+c$$$       
+c$$$         jfac(1) = 0.0d0
+c$$$         kfac(1) = 1.0d0
+c$$$
+c$$$         call ga_zero (f(1))
+c$$$         call fock_2e(geom, basis, 1, jfac, kfac,
+c$$$     &     tol2e, oskel, d(1), f(1), .false.)
+c$$$
+c$$$         call two_index_transf(f(1), g_vecs(1), g_vecs(1),
+c$$$     $     d(2), f(2))
+c$$$
+c$$$         call ga_sync()
+c$$$
+c$$$         rtemp = zero
+c$$$         call ga_get(f(2), na, na, na, na, rtemp,1)
+c$$$         if (master) write(6,1001) na,na,na,na,rtemp
+c$$$
+c$$$         rtemp = zero
+c$$$         call ga_get(f(2), na+1, na+1, na+1, na+1, rtemp,1)
+c$$$         if (master) write(6,1001) na,na+1,na,na+1,rtemp
+         
+      
+
+c        clean up memory used for MO energy decomposition:
+         if (.not.ma_chop_stack(l_diag)) call
+     &     errquit('uhf: ma_chop_stack failed k_diag',l_diag,MA_ERR)
+         if (.not. ga_destroy(g_tmp(1))) 
+     &     call errquit('uhf: ga corrupt?',0, GA_ERR)
+         if (.not. ga_destroy(g_tmp(2))) 
+     &     call errquit('uhf: ga corrupt?',0, GA_ERR)
+       end if
 c
 c     Free up dead global arrays
 c
@@ -1466,15 +1982,7 @@ subroutine uhf_canon(oaufbau, oprint)
          call ga_copy(g_f(iset), g_fock)
 c     
          if (oaufbau) then
-#if defined(PARALLEL_DIAG)
-#ifdef SCALAPACK
-            call ga_pdsyev(g_fock, g_u, dbl_mb(k_eval+ioff), 0)
-#else
-            call ga_diag_std(g_fock, g_u, dbl_mb(k_eval+ioff))
-#endif
-#else 
-            call ga_diag_std_seq(g_fock, g_u, dbl_mb(k_eval+ioff))
-#endif
+            call util_diag_std(g_fock, g_u, dbl_mb(k_eval+ioff))
          else
 c     
 c     occ-occ piece
diff --git a/src/dplot/get_grid.F b/src/dplot/get_grid.F
index b96deee5f4b..ad287af09db 100644
--- a/src/dplot/get_grid.F
+++ b/src/dplot/get_grid.F
@@ -23,6 +23,7 @@ SubRoutine Get_Grid(Grid,nGrid,CooFrom,CooTo,nGridXYZ,
       Double Precision Dist,Thr
       Integer i,iGrid,iX,iY,iZ,Const_M(3),Const_P(3),iAtom
       Integer InRow,nTimes,iTimes,LeftNo,nLoop,Length,j,iOff,nRejected
+      double precision hi(3),lo(3)
       Logical DeBug,lgaussian
 *
       Parameter (Thr = 1.d-8)
@@ -37,6 +38,12 @@ SubRoutine Get_Grid(Grid,nGrid,CooFrom,CooTo,nGridXYZ,
      ,     cooto,coofrom,ngridxyz)
 *
       If (What.eq.'CHARGES') GoTo 2345   ! ***** temporary *****
+      hi(1)=-1d20
+      hi(2)=-1d20
+      hi(3)=-1d20
+      lo(1)=1d20
+      lo(2)=1d20
+      lo(3)=1d20
       if(lgaussian) then
       iGrid = 0
       Do ix = 0, nGridXYZ(1)
@@ -47,6 +54,12 @@ SubRoutine Get_Grid(Grid,nGrid,CooFrom,CooTo,nGridXYZ,
                Grid(1,iGrid) = CooFrom(1) + dble(iX)*Step(1)
                Grid(2,iGrid) = CooFrom(2) + dble(iY)*Step(2)
                Grid(3,iGrid) = CooFrom(3) + dble(iZ)*Step(3)
+               hi(1)=max(hi(1),Grid(1,iGrid))
+               hi(2)=max(hi(2),Grid(2,iGrid))
+               hi(3)=max(hi(3),Grid(3,iGrid))
+               lo(1)=min(lo(1),Grid(1,iGrid))
+               lo(2)=min(lo(2),Grid(2,iGrid))
+               lo(3)=min(lo(3),Grid(3,iGrid))
                If (What.eq.'CHARGES') Then
                   Do iAtom = 1, nAtom
                      Dist = 0.d0
@@ -168,6 +181,11 @@ SubRoutine Get_Grid(Grid,nGrid,CooFrom,CooTo,nGridXYZ,
       nGrid = iGrid
 *     If (iProc.eq.0) Write(*,*)' nGrid = ', nGrid
 *
+      If (iproc.eq.0) Then
+         write(luout,789) '  Grid minima (bohr) ',lo
+         write(luout,789) '  Grid maxima (bohr) ',hi
+      endif
+ 789  format(a,3f10.6)
       If (DeBug . and . iProc.eq.0) Then
          Write(LuOut,*)' Grid Points:'
          Do iTimes = 1, ngrid
diff --git a/src/driver/lbfgs-b_driver.F b/src/driver/lbfgs-b_driver.F
index 3e768d6ef50..a70b010e7b0 100644
--- a/src/driver/lbfgs-b_driver.F
+++ b/src/driver/lbfgs-b_driver.F
@@ -138,7 +138,7 @@ logical function lbfgsb_driver(irtdb)
 
 c
       if (.not. rtdb_get(irtdb,'driver:nptopt',mt_int,1,maxiter))
-     $     maxiter=20
+     $     maxiter=40
 c
       if (.not. rtdb_cget(irtdb,'driver:xyz',1,xyz))
      $     xyz = ' '
diff --git a/src/driver/lbfgs_driver.F b/src/driver/lbfgs_driver.F
index 9df0f08ffd6..29d7eb7073b 100644
--- a/src/driver/lbfgs_driver.F
+++ b/src/driver/lbfgs_driver.F
@@ -69,7 +69,7 @@ logical function lbfgs_driver(irtdb)
      + call errquit('qmmm: Failed to get coord ',0, GEOM_ERR)
 
       if(.not.rtdb_get(irtdb,'lbfgs:maxiter',mt_int,1,maxiter))
-     +  maxiter = 20   
+     +  maxiter = 40
 
 c
       stp1 = 0.0d0
diff --git a/src/driver/opt_drv.F b/src/driver/opt_drv.F
index 4449c0b03aa..1b90a4aad55 100644
--- a/src/driver/opt_drv.F
+++ b/src/driver/opt_drv.F
@@ -1093,7 +1093,7 @@ subroutine driver_initialize(rtdb, geom)
       if (.not. rtdb_get(rtdb,'driver:xrms_tol',mt_dbl,1,xrms_tol))
      $     xrms_tol = 0.0012d0
       if (.not. rtdb_get(rtdb,'driver:nptopt',mt_int,1,nptopt))
-     $     nptopt=20
+     $     nptopt=40
       if (.not. rtdb_get(rtdb,'driver:inhess',mt_int,1,inhess))
      $     inhess=0
       if (.not. rtdb_get(rtdb,'driver:linopt',mt_int,1,linopt)) 
diff --git a/src/driver/socket_driver.F b/src/driver/socket_driver.F
index d7403032240..01d865d9381 100644
--- a/src/driver/socket_driver.F
+++ b/src/driver/socket_driver.F
@@ -229,13 +229,11 @@ logical function socket_driver(rtdb)
 
 
       SUBROUTINE socket_current_second(T)
+      implicit none
+#include "util.fh"
       real*8 T
-      real*4 dummy,etime
-      real*4 s(2)
-      real   t2(2)
          
-      dummy = etime(s)
-      T = dble(s(1))
+      T = util_wallsec()
 
       RETURN
       END
diff --git a/src/fft/pfft1.0/fftpack/GNUmakefile b/src/fft/pfft1.0/fftpack/GNUmakefile
index 98a4aeeefcb..4d8409f63bd 100644
--- a/src/fft/pfft1.0/fftpack/GNUmakefile
+++ b/src/fft/pfft1.0/fftpack/GNUmakefile
@@ -43,38 +43,38 @@ LIB_DEFINES = -D${IO_STYLE} -DIBM ${GENDEFS}
 
 #CPP		= /usr/lib/cpp -P -C -D${COMM_PKG} -D${IO_STYLE} -DIBM ${GENDEFS}
 
-OBJ_OPTIMIZE=	dcfftb.o \
-		dcfftf.o \
-		dcffti.o \
-		dcftb1.o \
-		dcftf1.o \
-		dcfti1.o \
-		dpssb.o \
-		dpssb2.o \
-		dpssb3.o \
-		dpssb4.o \
-		dpssb5.o \
-		dpssf.o \
-		dpssf2.o \
-		dpssf3.o \
-		dpssf4.o \
-		dpssf5.o \
-		drfftb.o \
-		drfftf.o \
-		drffti.o \
-		drftb1.o \
-		drftf1.o \
-		drfti1.o \
-		dradb2.o \
-		dradb3.o \
-		dradb4.o \
-		dradb5.o \
-		dradbg.o \
-		dradf2.o \
-		dradf3.o \
-		dradf4.o \
-		dradf5.o \
-		dradfg.o
+OBJ_OPTIMIZE=	dcfftb.o scfftb.o  \
+		dcfftf.o scfftf.o  \
+		dcffti.o scffti.o  \
+		dcftb1.o scftb1.o \
+		dcftf1.o scftf1.o \
+		dcfti1.o scfti1.o \
+		dpssb.o  spssb.o  \
+		dpssb2.o spssb2.o \
+		dpssb3.o spssb3.o \
+		dpssb4.o spssb4.o \
+		dpssb5.o spssb5.o \
+		dpssf.o  spssf.o  \
+		dpssf2.o spssf2.o \
+		dpssf3.o spssf3.o \
+		dpssf4.o spssf4.o \
+		dpssf5.o spssf5.o \
+		drfftb.o srfftb.o  \
+		drfftf.o srfftf.o  \
+		drffti.o srffti.o  \
+		drftb1.o srftb1.o \
+		drftf1.o srftf1.o \
+		drfti1.o srfti1.o \
+		dradb2.o sradb2.o \
+		dradb3.o sradb3.o \
+		dradb4.o sradb4.o \
+		dradb5.o sradb5.o \
+		dradbg.o sradbg.o \
+		dradf2.o sradf2.o \
+		dradf3.o sradf3.o \
+		dradf4.o sradf4.o \
+		dradf5.o sradf5.o \
+		dradfg.o sradfg.o 
 
 include ../../../config/makefile.h
 include $(CNFDIR)/makelib.h
diff --git a/src/fft/pfft1.0/fftpack/drfti1.F b/src/fft/pfft1.0/fftpack/drfti1.F
index 97f15449f44..a8bce9dcfed 100644
--- a/src/fft/pfft1.0/fftpack/drfti1.F
+++ b/src/fft/pfft1.0/fftpack/drfti1.F
@@ -54,10 +54,10 @@ subroutine drfti1 (n,wa,ifac)
             fi = 0.d0
             do 108 ii=3,ido,2
                i = i+2
-               fi = fi+1.d0
+               fi = fi+1.0d0
                arg = fi*argld
                wa(i-1) = dcos(arg)
-               wa(i) = dsin(arg)
+               wa(i)   = dsin(arg)
   108       continue
             is = is+ido
   109    continue
diff --git a/src/fft/pfft1.0/fftpack/scfftb.F b/src/fft/pfft1.0/fftpack/scfftb.F
new file mode 100644
index 00000000000..82534188ae8
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/scfftb.F
@@ -0,0 +1,12 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine scfftb (n,c,wsave)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension  c(*),wsave(*)
+      if (n .eq. 1) return
+      iw1 = n+n+1
+      iw2 = iw1+n+n
+      call scftb1 (n,c,wsave,wsave(iw1),wsave(iw2))
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/scfftf.F b/src/fft/pfft1.0/fftpack/scfftf.F
new file mode 100644
index 00000000000..607dbc7520f
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/scfftf.F
@@ -0,0 +1,12 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine scfftf (n,c,wsave)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension  c(*),wsave(*)
+      if (n .eq. 1) return
+      iw1 = n+n+1
+      iw2 = iw1+n+n
+      call scftf1 (n,c,wsave,wsave(iw1),wsave(iw2))
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/scffti.F b/src/fft/pfft1.0/fftpack/scffti.F
new file mode 100644
index 00000000000..a2e86567ec6
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/scffti.F
@@ -0,0 +1,11 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine scffti (n,wsave)
+      dimension       wsave(*)
+      if (n .eq. 1) return
+      iw1 = n+n+1
+      iw2 = iw1+n+n
+      call scfti1 (n,wsave(iw1),wsave(iw2))
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/scftb1.F b/src/fft/pfft1.0/fftpack/scftb1.F
new file mode 100644
index 00000000000..591887b322d
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/scftb1.F
@@ -0,0 +1,65 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine scftb1 (n,c,ch,wa,ifac)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension  ch(*),c(*),wa(*),ifac(*)
+      nf = ifac(2)
+      na = 0
+      l1 = 1
+      iw = 1
+      do 116 k1=1,nf
+         ip = ifac(k1+2)
+         l2 = ip*l1
+         ido = n/l2
+         idot = ido+ido
+         idl1 = idot*l1
+         if (ip .ne. 4) go to 103
+         ix2 = iw+idot
+         ix3 = ix2+idot
+         if (na .ne. 0) go to 101
+         call spssb4 (idot,l1,c,ch,wa(iw),wa(ix2),wa(ix3))
+         go to 102
+  101    call spssb4 (idot,l1,ch,c,wa(iw),wa(ix2),wa(ix3))
+  102    na = 1-na
+         go to 115
+  103    if (ip .ne. 2) go to 106
+         if (na .ne. 0) go to 104
+         call spssb2 (idot,l1,c,ch,wa(iw))
+         go to 105
+  104    call spssb2 (idot,l1,ch,c,wa(iw))
+  105    na = 1-na
+         go to 115
+  106    if (ip .ne. 3) go to 109
+         ix2 = iw+idot
+         if (na .ne. 0) go to 107
+         call spssb3 (idot,l1,c,ch,wa(iw),wa(ix2))
+         go to 108
+  107    call spssb3 (idot,l1,ch,c,wa(iw),wa(ix2))
+  108    na = 1-na
+         go to 115
+  109    if (ip .ne. 5) go to 112
+         ix2 = iw+idot
+         ix3 = ix2+idot
+         ix4 = ix3+idot
+         if (na .ne. 0) go to 110
+         call spssb5 (idot,l1,c,ch,wa(iw),wa(ix2),wa(ix3),wa(ix4))
+         go to 111
+  110    call spssb5 (idot,l1,ch,c,wa(iw),wa(ix2),wa(ix3),wa(ix4))
+  111    na = 1-na
+         go to 115
+  112    if (na .ne. 0) go to 113
+         call spssb (nac,idot,ip,l1,idl1,c,c,c,ch,ch,wa(iw))
+         go to 114
+  113    call spssb (nac,idot,ip,l1,idl1,ch,ch,ch,c,c,wa(iw))
+  114    if (nac .ne. 0) na = 1-na
+  115    l1 = l2
+         iw = iw+(ip-1)*idot
+  116 continue
+      if (na .eq. 0) return
+      n2 = n+n
+      do 117 i=1,n2
+         c(i) = ch(i)
+  117 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/scftf1.F b/src/fft/pfft1.0/fftpack/scftf1.F
new file mode 100644
index 00000000000..337c71421d3
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/scftf1.F
@@ -0,0 +1,65 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine scftf1 (n,c,ch,wa,ifac)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension   ch(*),c(*),wa(*),ifac(*)
+      nf = ifac(2)
+      na = 0
+      l1 = 1
+      iw = 1
+      do 116 k1=1,nf
+         ip = ifac(k1+2)
+         l2 = ip*l1
+         ido = n/l2
+         idot = ido+ido
+         idl1 = idot*l1
+         if (ip .ne. 4) go to 103
+         ix2 = iw+idot
+         ix3 = ix2+idot
+         if (na .ne. 0) go to 101
+         call spssf4 (idot,l1,c,ch,wa(iw),wa(ix2),wa(ix3))
+         go to 102
+  101    call spssf4 (idot,l1,ch,c,wa(iw),wa(ix2),wa(ix3))
+  102    na = 1-na
+         go to 115
+  103    if (ip .ne. 2) go to 106
+         if (na .ne. 0) go to 104
+         call spssf2 (idot,l1,c,ch,wa(iw))
+         go to 105
+  104    call spssf2 (idot,l1,ch,c,wa(iw))
+  105    na = 1-na
+         go to 115
+  106    if (ip .ne. 3) go to 109
+         ix2 = iw+idot
+         if (na .ne. 0) go to 107
+         call spssf3 (idot,l1,c,ch,wa(iw),wa(ix2))
+         go to 108
+  107    call spssf3 (idot,l1,ch,c,wa(iw),wa(ix2))
+  108    na = 1-na
+         go to 115
+  109    if (ip .ne. 5) go to 112
+         ix2 = iw+idot
+         ix3 = ix2+idot
+         ix4 = ix3+idot
+         if (na .ne. 0) go to 110
+         call spssf5 (idot,l1,c,ch,wa(iw),wa(ix2),wa(ix3),wa(ix4))
+         go to 111
+  110    call spssf5 (idot,l1,ch,c,wa(iw),wa(ix2),wa(ix3),wa(ix4))
+  111    na = 1-na
+         go to 115
+  112    if (na .ne. 0) go to 113
+         call spssf (nac,idot,ip,l1,idl1,c,c,c,ch,ch,wa(iw))
+         go to 114
+  113    call spssf (nac,idot,ip,l1,idl1,ch,ch,ch,c,c,wa(iw))
+  114    if (nac .ne. 0) na = 1-na
+  115    l1 = l2
+         iw = iw+(ip-1)*idot
+  116 continue
+      if (na .eq. 0) return
+      n2 = n+n
+      do 117 i=1,n2
+         c(i) = ch(i)
+  117 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/scfti1.F b/src/fft/pfft1.0/fftpack/scfti1.F
new file mode 100644
index 00000000000..4b966dad1e1
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/scfti1.F
@@ -0,0 +1,63 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine scfti1 (n,wa,ifac)
+      dimension  wa(*),ifac(*),ntryh(4)
+      data ntryh(1),ntryh(2),ntryh(3),ntryh(4)/3,4,2,5/
+      nl = n
+      nf = 0
+      j = 0
+  101 j = j+1
+      if (j-4) 102,102,103
+  102 ntry = ntryh(j)
+      go to 104
+  103 ntry = ntry+2
+  104 nq = nl/ntry
+      nr = nl-ntry*nq
+      if (nr) 101,105,101
+  105 nf = nf+1
+      ifac(nf+2) = ntry
+      nl = nq
+      if (ntry .ne. 2) go to 107
+      if (nf .eq. 1) go to 107
+      do 106 i=2,nf
+         ib = nf-i+2
+         ifac(ib+2) = ifac(ib+1)
+  106 continue
+      ifac(3) = 2
+  107 if (nl .ne. 1) go to 104
+      ifac(1) = n
+      ifac(2) = nf
+      tpi = 6.28318530717959
+      argh = tpi/float(n)
+      i = 2
+      l1 = 1
+      do 110 k1=1,nf
+         ip = ifac(k1+2)
+         ld = 0
+         l2 = l1*ip
+         ido = n/l2
+         idot = ido+ido+2
+         ipm = ip-1
+         do 109 j=1,ipm
+            i1 = i
+            wa(i-1) = 1.
+            wa(i) = 0.
+            ld = ld+l1
+            fi = 0.
+            argld = float(ld)*argh
+            do 108 ii=4,idot,2
+               i = i+2
+               fi = fi+1.
+               arg = fi*argld
+               wa(i-1) = cos(arg)
+               wa(i) = sin(arg)
+  108       continue
+            if (ip .le. 5) go to 109
+            wa(i1-1) = wa(i-1)
+            wa(i1) = wa(i)
+  109    continue
+         l1 = l2
+  110 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/spssb.F b/src/fft/pfft1.0/fftpack/spssb.F
new file mode 100644
index 00000000000..75f3ddbd8d3
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/spssb.F
@@ -0,0 +1,120 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine spssb (nac,ido,ip,l1,idl1,cc,c1,c2,ch,ch2,wa)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       ch(ido,l1,ip)          ,cc(ido,ip,l1)          ,
+     1                c1(ido,l1,ip)          ,wa(*)      ,c2(idl1,ip),
+     2                ch2(idl1,ip)
+      idot = ido/2
+      nt = ip*idl1
+      ipp2 = ip+2
+      ipph = (ip+1)/2
+      idp = ip*ido
+c
+      if (ido .lt. l1) go to 106
+      do 103 j=2,ipph
+         jc = ipp2-j
+         do 102 k=1,l1
+            do 101 i=1,ido
+               ch(i,k,j) = cc(i,j,k)+cc(i,jc,k)
+               ch(i,k,jc) = cc(i,j,k)-cc(i,jc,k)
+  101       continue
+  102    continue
+  103 continue
+      do 105 k=1,l1
+         do 104 i=1,ido
+            ch(i,k,1) = cc(i,1,k)
+  104    continue
+  105 continue
+      go to 112
+  106 do 109 j=2,ipph
+         jc = ipp2-j
+         do 108 i=1,ido
+            do 107 k=1,l1
+               ch(i,k,j) = cc(i,j,k)+cc(i,jc,k)
+               ch(i,k,jc) = cc(i,j,k)-cc(i,jc,k)
+  107       continue
+  108    continue
+  109 continue
+      do 111 i=1,ido
+         do 110 k=1,l1
+            ch(i,k,1) = cc(i,1,k)
+  110    continue
+  111 continue
+  112 idl = 2-ido
+      inc = 0
+      do 116 l=2,ipph
+         lc = ipp2-l
+         idl = idl+ido
+         do 113 ik=1,idl1
+            c2(ik,l) = ch2(ik,1)+wa(idl-1)*ch2(ik,2)
+            c2(ik,lc) = wa(idl)*ch2(ik,ip)
+  113    continue
+         idlj = idl
+         inc = inc+ido
+         do 115 j=3,ipph
+            jc = ipp2-j
+            idlj = idlj+inc
+            if (idlj .gt. idp) idlj = idlj-idp
+            war = wa(idlj-1)
+            wai = wa(idlj)
+            do 114 ik=1,idl1
+               c2(ik,l) = c2(ik,l)+war*ch2(ik,j)
+               c2(ik,lc) = c2(ik,lc)+wai*ch2(ik,jc)
+  114       continue
+  115    continue
+  116 continue
+      do 118 j=2,ipph
+         do 117 ik=1,idl1
+            ch2(ik,1) = ch2(ik,1)+ch2(ik,j)
+  117    continue
+  118 continue
+      do 120 j=2,ipph
+         jc = ipp2-j
+         do 119 ik=2,idl1,2
+            ch2(ik-1,j) = c2(ik-1,j)-c2(ik,jc)
+            ch2(ik-1,jc) = c2(ik-1,j)+c2(ik,jc)
+            ch2(ik,j) = c2(ik,j)+c2(ik-1,jc)
+            ch2(ik,jc) = c2(ik,j)-c2(ik-1,jc)
+  119    continue
+  120 continue
+      nac = 1
+      if (ido .eq. 2) return
+      nac = 0
+      do 121 ik=1,idl1
+         c2(ik,1) = ch2(ik,1)
+  121 continue
+      do 123 j=2,ip
+         do 122 k=1,l1
+            c1(1,k,j) = ch(1,k,j)
+            c1(2,k,j) = ch(2,k,j)
+  122    continue
+  123 continue
+      if (idot .gt. l1) go to 127
+      idij = 0
+      do 126 j=2,ip
+         idij = idij+2
+         do 125 i=4,ido,2
+            idij = idij+2
+            do 124 k=1,l1
+               c1(i-1,k,j) = wa(idij-1)*ch(i-1,k,j)-wa(idij)*ch(i,k,j)
+               c1(i,k,j) = wa(idij-1)*ch(i,k,j)+wa(idij)*ch(i-1,k,j)
+  124       continue
+  125    continue
+  126 continue
+      return
+  127 idj = 2-ido
+      do 130 j=2,ip
+         idj = idj+ido
+         do 129 k=1,l1
+            idij = idj
+            do 128 i=4,ido,2
+               idij = idij+2
+               c1(i-1,k,j) = wa(idij-1)*ch(i-1,k,j)-wa(idij)*ch(i,k,j)
+               c1(i,k,j) = wa(idij-1)*ch(i,k,j)+wa(idij)*ch(i-1,k,j)
+  128       continue
+  129    continue
+  130 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/spssb2.F b/src/fft/pfft1.0/fftpack/spssb2.F
new file mode 100644
index 00000000000..feace824736
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/spssb2.F
@@ -0,0 +1,27 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine spssb2 (ido,l1,cc,ch,wa1)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,2,l1),ch(ido,l1,2),
+     1                wa1(*)
+      if (ido .gt. 2) go to 102
+      do 101 k=1,l1
+         ch(1,k,1) = cc(1,1,k)+cc(1,2,k)
+         ch(1,k,2) = cc(1,1,k)-cc(1,2,k)
+         ch(2,k,1) = cc(2,1,k)+cc(2,2,k)
+         ch(2,k,2) = cc(2,1,k)-cc(2,2,k)
+  101 continue
+      return
+  102 do 104 k=1,l1
+         do 103 i=2,ido,2
+            ch(i-1,k,1) = cc(i-1,1,k)+cc(i-1,2,k)
+            tr2 = cc(i-1,1,k)-cc(i-1,2,k)
+            ch(i,k,1) = cc(i,1,k)+cc(i,2,k)
+            ti2 = cc(i,1,k)-cc(i,2,k)
+            ch(i,k,2) = wa1(i-1)*ti2+wa1(i)*tr2
+            ch(i-1,k,2) = wa1(i-1)*tr2-wa1(i)*ti2
+  103    continue
+  104 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/spssb3.F b/src/fft/pfft1.0/fftpack/spssb3.F
new file mode 100644
index 00000000000..a42171c6d44
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/spssb3.F
@@ -0,0 +1,46 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine spssb3 (ido,l1,cc,ch,wa1,wa2)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,3,l1)           ,ch(ido,l1,3)           ,
+     1                wa1(*)     ,wa2(*)
+      data taur,taui /-.5,.866025403784439/
+      if (ido .ne. 2) go to 102
+      do 101 k=1,l1
+         tr2 = cc(1,2,k)+cc(1,3,k)
+         cr2 = cc(1,1,k)+taur*tr2
+         ch(1,k,1) = cc(1,1,k)+tr2
+         ti2 = cc(2,2,k)+cc(2,3,k)
+         ci2 = cc(2,1,k)+taur*ti2
+         ch(2,k,1) = cc(2,1,k)+ti2
+         cr3 = taui*(cc(1,2,k)-cc(1,3,k))
+         ci3 = taui*(cc(2,2,k)-cc(2,3,k))
+         ch(1,k,2) = cr2-ci3
+         ch(1,k,3) = cr2+ci3
+         ch(2,k,2) = ci2+cr3
+         ch(2,k,3) = ci2-cr3
+  101 continue
+      return
+  102 do 104 k=1,l1
+         do 103 i=2,ido,2
+            tr2 = cc(i-1,2,k)+cc(i-1,3,k)
+            cr2 = cc(i-1,1,k)+taur*tr2
+            ch(i-1,k,1) = cc(i-1,1,k)+tr2
+            ti2 = cc(i,2,k)+cc(i,3,k)
+            ci2 = cc(i,1,k)+taur*ti2
+            ch(i,k,1) = cc(i,1,k)+ti2
+            cr3 = taui*(cc(i-1,2,k)-cc(i-1,3,k))
+            ci3 = taui*(cc(i,2,k)-cc(i,3,k))
+            dr2 = cr2-ci3
+            dr3 = cr2+ci3
+            di2 = ci2+cr3
+            di3 = ci2-cr3
+            ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2
+            ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2
+            ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3
+            ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3
+  103    continue
+  104 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/spssb4.F b/src/fft/pfft1.0/fftpack/spssb4.F
new file mode 100644
index 00000000000..5723b400dc0
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/spssb4.F
@@ -0,0 +1,55 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine spssb4 (ido,l1,cc,ch,wa1,wa2,wa3)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,4,l1)           ,ch(ido,l1,4)           ,
+     1                wa1(*)     ,wa2(*)     ,wa3(*)
+      if (ido .ne. 2) go to 102
+      do 101 k=1,l1
+         ti1 = cc(2,1,k)-cc(2,3,k)
+         ti2 = cc(2,1,k)+cc(2,3,k)
+         tr4 = cc(2,4,k)-cc(2,2,k)
+         ti3 = cc(2,2,k)+cc(2,4,k)
+         tr1 = cc(1,1,k)-cc(1,3,k)
+         tr2 = cc(1,1,k)+cc(1,3,k)
+         ti4 = cc(1,2,k)-cc(1,4,k)
+         tr3 = cc(1,2,k)+cc(1,4,k)
+         ch(1,k,1) = tr2+tr3
+         ch(1,k,3) = tr2-tr3
+         ch(2,k,1) = ti2+ti3
+         ch(2,k,3) = ti2-ti3
+         ch(1,k,2) = tr1+tr4
+         ch(1,k,4) = tr1-tr4
+         ch(2,k,2) = ti1+ti4
+         ch(2,k,4) = ti1-ti4
+  101 continue
+      return
+  102 do 104 k=1,l1
+         do 103 i=2,ido,2
+            ti1 = cc(i,1,k)-cc(i,3,k)
+            ti2 = cc(i,1,k)+cc(i,3,k)
+            ti3 = cc(i,2,k)+cc(i,4,k)
+            tr4 = cc(i,4,k)-cc(i,2,k)
+            tr1 = cc(i-1,1,k)-cc(i-1,3,k)
+            tr2 = cc(i-1,1,k)+cc(i-1,3,k)
+            ti4 = cc(i-1,2,k)-cc(i-1,4,k)
+            tr3 = cc(i-1,2,k)+cc(i-1,4,k)
+            ch(i-1,k,1) = tr2+tr3
+            cr3 = tr2-tr3
+            ch(i,k,1) = ti2+ti3
+            ci3 = ti2-ti3
+            cr2 = tr1+tr4
+            cr4 = tr1-tr4
+            ci2 = ti1+ti4
+            ci4 = ti1-ti4
+            ch(i-1,k,2) = wa1(i-1)*cr2-wa1(i)*ci2
+            ch(i,k,2) = wa1(i-1)*ci2+wa1(i)*cr2
+            ch(i-1,k,3) = wa2(i-1)*cr3-wa2(i)*ci3
+            ch(i,k,3) = wa2(i-1)*ci3+wa2(i)*cr3
+            ch(i-1,k,4) = wa3(i-1)*cr4-wa3(i)*ci4
+            ch(i,k,4) = wa3(i-1)*ci4+wa3(i)*cr4
+  103    continue
+  104 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/spssb5.F b/src/fft/pfft1.0/fftpack/spssb5.F
new file mode 100644
index 00000000000..e87f4a95fd2
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/spssb5.F
@@ -0,0 +1,79 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine spssb5 (ido,l1,cc,ch,wa1,wa2,wa3,wa4)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,5,l1)           ,ch(ido,l1,5)           ,
+     1                wa1(*)     ,wa2(*)     ,wa3(*)     ,wa4(*)
+      data tr11,ti11,tr12,ti12 /.309016994374947,.951056516295154,
+     1-.809016994374947,.587785252292473/
+      if (ido .ne. 2) go to 102
+      do 101 k=1,l1
+         ti5 = cc(2,2,k)-cc(2,5,k)
+         ti2 = cc(2,2,k)+cc(2,5,k)
+         ti4 = cc(2,3,k)-cc(2,4,k)
+         ti3 = cc(2,3,k)+cc(2,4,k)
+         tr5 = cc(1,2,k)-cc(1,5,k)
+         tr2 = cc(1,2,k)+cc(1,5,k)
+         tr4 = cc(1,3,k)-cc(1,4,k)
+         tr3 = cc(1,3,k)+cc(1,4,k)
+         ch(1,k,1) = cc(1,1,k)+tr2+tr3
+         ch(2,k,1) = cc(2,1,k)+ti2+ti3
+         cr2 = cc(1,1,k)+tr11*tr2+tr12*tr3
+         ci2 = cc(2,1,k)+tr11*ti2+tr12*ti3
+         cr3 = cc(1,1,k)+tr12*tr2+tr11*tr3
+         ci3 = cc(2,1,k)+tr12*ti2+tr11*ti3
+         cr5 = ti11*tr5+ti12*tr4
+         ci5 = ti11*ti5+ti12*ti4
+         cr4 = ti12*tr5-ti11*tr4
+         ci4 = ti12*ti5-ti11*ti4
+         ch(1,k,2) = cr2-ci5
+         ch(1,k,5) = cr2+ci5
+         ch(2,k,2) = ci2+cr5
+         ch(2,k,3) = ci3+cr4
+         ch(1,k,3) = cr3-ci4
+         ch(1,k,4) = cr3+ci4
+         ch(2,k,4) = ci3-cr4
+         ch(2,k,5) = ci2-cr5
+  101 continue
+      return
+  102 do 104 k=1,l1
+         do 103 i=2,ido,2
+            ti5 = cc(i,2,k)-cc(i,5,k)
+            ti2 = cc(i,2,k)+cc(i,5,k)
+            ti4 = cc(i,3,k)-cc(i,4,k)
+            ti3 = cc(i,3,k)+cc(i,4,k)
+            tr5 = cc(i-1,2,k)-cc(i-1,5,k)
+            tr2 = cc(i-1,2,k)+cc(i-1,5,k)
+            tr4 = cc(i-1,3,k)-cc(i-1,4,k)
+            tr3 = cc(i-1,3,k)+cc(i-1,4,k)
+            ch(i-1,k,1) = cc(i-1,1,k)+tr2+tr3
+            ch(i,k,1) = cc(i,1,k)+ti2+ti3
+            cr2 = cc(i-1,1,k)+tr11*tr2+tr12*tr3
+            ci2 = cc(i,1,k)+tr11*ti2+tr12*ti3
+            cr3 = cc(i-1,1,k)+tr12*tr2+tr11*tr3
+            ci3 = cc(i,1,k)+tr12*ti2+tr11*ti3
+            cr5 = ti11*tr5+ti12*tr4
+            ci5 = ti11*ti5+ti12*ti4
+            cr4 = ti12*tr5-ti11*tr4
+            ci4 = ti12*ti5-ti11*ti4
+            dr3 = cr3-ci4
+            dr4 = cr3+ci4
+            di3 = ci3+cr4
+            di4 = ci3-cr4
+            dr5 = cr2+ci5
+            dr2 = cr2-ci5
+            di5 = ci2-cr5
+            di2 = ci2+cr5
+            ch(i-1,k,2) = wa1(i-1)*dr2-wa1(i)*di2
+            ch(i,k,2) = wa1(i-1)*di2+wa1(i)*dr2
+            ch(i-1,k,3) = wa2(i-1)*dr3-wa2(i)*di3
+            ch(i,k,3) = wa2(i-1)*di3+wa2(i)*dr3
+            ch(i-1,k,4) = wa3(i-1)*dr4-wa3(i)*di4
+            ch(i,k,4) = wa3(i-1)*di4+wa3(i)*dr4
+            ch(i-1,k,5) = wa4(i-1)*dr5-wa4(i)*di5
+            ch(i,k,5) = wa4(i-1)*di5+wa4(i)*dr5
+  103    continue
+  104 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/spssf.F b/src/fft/pfft1.0/fftpack/spssf.F
new file mode 100644
index 00000000000..574001ef114
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/spssf.F
@@ -0,0 +1,120 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine spssf (nac,ido,ip,l1,idl1,cc,c1,c2,ch,ch2,wa)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       ch(ido,l1,ip)          ,cc(ido,ip,l1)          ,
+     1                c1(ido,l1,ip)          ,wa(*)      ,c2(idl1,ip),
+     2                ch2(idl1,ip)
+      idot = ido/2
+      nt = ip*idl1
+      ipp2 = ip+2
+      ipph = (ip+1)/2
+      idp = ip*ido
+c
+      if (ido .lt. l1) go to 106
+      do 103 j=2,ipph
+         jc = ipp2-j
+         do 102 k=1,l1
+            do 101 i=1,ido
+               ch(i,k,j) = cc(i,j,k)+cc(i,jc,k)
+               ch(i,k,jc) = cc(i,j,k)-cc(i,jc,k)
+  101       continue
+  102    continue
+  103 continue
+      do 105 k=1,l1
+         do 104 i=1,ido
+            ch(i,k,1) = cc(i,1,k)
+  104    continue
+  105 continue
+      go to 112
+  106 do 109 j=2,ipph
+         jc = ipp2-j
+         do 108 i=1,ido
+            do 107 k=1,l1
+               ch(i,k,j) = cc(i,j,k)+cc(i,jc,k)
+               ch(i,k,jc) = cc(i,j,k)-cc(i,jc,k)
+  107       continue
+  108    continue
+  109 continue
+      do 111 i=1,ido
+         do 110 k=1,l1
+            ch(i,k,1) = cc(i,1,k)
+  110    continue
+  111 continue
+  112 idl = 2-ido
+      inc = 0
+      do 116 l=2,ipph
+         lc = ipp2-l
+         idl = idl+ido
+         do 113 ik=1,idl1
+            c2(ik,l) = ch2(ik,1)+wa(idl-1)*ch2(ik,2)
+            c2(ik,lc) = -wa(idl)*ch2(ik,ip)
+  113    continue
+         idlj = idl
+         inc = inc+ido
+         do 115 j=3,ipph
+            jc = ipp2-j
+            idlj = idlj+inc
+            if (idlj .gt. idp) idlj = idlj-idp
+            war = wa(idlj-1)
+            wai = wa(idlj)
+            do 114 ik=1,idl1
+               c2(ik,l) = c2(ik,l)+war*ch2(ik,j)
+               c2(ik,lc) = c2(ik,lc)-wai*ch2(ik,jc)
+  114       continue
+  115    continue
+  116 continue
+      do 118 j=2,ipph
+         do 117 ik=1,idl1
+            ch2(ik,1) = ch2(ik,1)+ch2(ik,j)
+  117    continue
+  118 continue
+      do 120 j=2,ipph
+         jc = ipp2-j
+         do 119 ik=2,idl1,2
+            ch2(ik-1,j) = c2(ik-1,j)-c2(ik,jc)
+            ch2(ik-1,jc) = c2(ik-1,j)+c2(ik,jc)
+            ch2(ik,j) = c2(ik,j)+c2(ik-1,jc)
+            ch2(ik,jc) = c2(ik,j)-c2(ik-1,jc)
+  119    continue
+  120 continue
+      nac = 1
+      if (ido .eq. 2) return
+      nac = 0
+      do 121 ik=1,idl1
+         c2(ik,1) = ch2(ik,1)
+  121 continue
+      do 123 j=2,ip
+         do 122 k=1,l1
+            c1(1,k,j) = ch(1,k,j)
+            c1(2,k,j) = ch(2,k,j)
+  122    continue
+  123 continue
+      if (idot .gt. l1) go to 127
+      idij = 0
+      do 126 j=2,ip
+         idij = idij+2
+         do 125 i=4,ido,2
+            idij = idij+2
+            do 124 k=1,l1
+               c1(i-1,k,j) = wa(idij-1)*ch(i-1,k,j)+wa(idij)*ch(i,k,j)
+               c1(i,k,j) = wa(idij-1)*ch(i,k,j)-wa(idij)*ch(i-1,k,j)
+  124       continue
+  125    continue
+  126 continue
+      return
+  127 idj = 2-ido
+      do 130 j=2,ip
+         idj = idj+ido
+         do 129 k=1,l1
+            idij = idj
+            do 128 i=4,ido,2
+               idij = idij+2
+               c1(i-1,k,j) = wa(idij-1)*ch(i-1,k,j)+wa(idij)*ch(i,k,j)
+               c1(i,k,j) = wa(idij-1)*ch(i,k,j)-wa(idij)*ch(i-1,k,j)
+  128       continue
+  129    continue
+  130 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/spssf2.F b/src/fft/pfft1.0/fftpack/spssf2.F
new file mode 100644
index 00000000000..03d4c1b8673
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/spssf2.F
@@ -0,0 +1,27 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine spssf2 (ido,l1,cc,ch,wa1)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,2,l1)           ,ch(ido,l1,2)           ,
+     1                wa1(*)
+      if (ido .gt. 2) go to 102
+      do 101 k=1,l1
+         ch(1,k,1) = cc(1,1,k)+cc(1,2,k)
+         ch(1,k,2) = cc(1,1,k)-cc(1,2,k)
+         ch(2,k,1) = cc(2,1,k)+cc(2,2,k)
+         ch(2,k,2) = cc(2,1,k)-cc(2,2,k)
+  101 continue
+      return
+  102 do 104 k=1,l1
+         do 103 i=2,ido,2
+            ch(i-1,k,1) = cc(i-1,1,k)+cc(i-1,2,k)
+            tr2 = cc(i-1,1,k)-cc(i-1,2,k)
+            ch(i,k,1) = cc(i,1,k)+cc(i,2,k)
+            ti2 = cc(i,1,k)-cc(i,2,k)
+            ch(i,k,2) = wa1(i-1)*ti2-wa1(i)*tr2
+            ch(i-1,k,2) = wa1(i-1)*tr2+wa1(i)*ti2
+  103    continue
+  104 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/spssf3.F b/src/fft/pfft1.0/fftpack/spssf3.F
new file mode 100644
index 00000000000..6dd357ceb8e
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/spssf3.F
@@ -0,0 +1,46 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine spssf3 (ido,l1,cc,ch,wa1,wa2)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,3,l1)           ,ch(ido,l1,3)           ,
+     1                wa1(*)     ,wa2(*)
+      data taur,taui /-.5,-.866025403784439/
+      if (ido .ne. 2) go to 102
+      do 101 k=1,l1
+         tr2 = cc(1,2,k)+cc(1,3,k)
+         cr2 = cc(1,1,k)+taur*tr2
+         ch(1,k,1) = cc(1,1,k)+tr2
+         ti2 = cc(2,2,k)+cc(2,3,k)
+         ci2 = cc(2,1,k)+taur*ti2
+         ch(2,k,1) = cc(2,1,k)+ti2
+         cr3 = taui*(cc(1,2,k)-cc(1,3,k))
+         ci3 = taui*(cc(2,2,k)-cc(2,3,k))
+         ch(1,k,2) = cr2-ci3
+         ch(1,k,3) = cr2+ci3
+         ch(2,k,2) = ci2+cr3
+         ch(2,k,3) = ci2-cr3
+  101 continue
+      return
+  102 do 104 k=1,l1
+         do 103 i=2,ido,2
+            tr2 = cc(i-1,2,k)+cc(i-1,3,k)
+            cr2 = cc(i-1,1,k)+taur*tr2
+            ch(i-1,k,1) = cc(i-1,1,k)+tr2
+            ti2 = cc(i,2,k)+cc(i,3,k)
+            ci2 = cc(i,1,k)+taur*ti2
+            ch(i,k,1) = cc(i,1,k)+ti2
+            cr3 = taui*(cc(i-1,2,k)-cc(i-1,3,k))
+            ci3 = taui*(cc(i,2,k)-cc(i,3,k))
+            dr2 = cr2-ci3
+            dr3 = cr2+ci3
+            di2 = ci2+cr3
+            di3 = ci2-cr3
+            ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2
+            ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2
+            ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3
+            ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3
+  103    continue
+  104 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/spssf4.F b/src/fft/pfft1.0/fftpack/spssf4.F
new file mode 100644
index 00000000000..f15b620445f
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/spssf4.F
@@ -0,0 +1,55 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine spssf4 (ido,l1,cc,ch,wa1,wa2,wa3)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,4,l1)           ,ch(ido,l1,4)           ,
+     1                wa1(*)     ,wa2(*)     ,wa3(*)
+      if (ido .ne. 2) go to 102
+      do 101 k=1,l1
+         ti1 = cc(2,1,k)-cc(2,3,k)
+         ti2 = cc(2,1,k)+cc(2,3,k)
+         tr4 = cc(2,2,k)-cc(2,4,k)
+         ti3 = cc(2,2,k)+cc(2,4,k)
+         tr1 = cc(1,1,k)-cc(1,3,k)
+         tr2 = cc(1,1,k)+cc(1,3,k)
+         ti4 = cc(1,4,k)-cc(1,2,k)
+         tr3 = cc(1,2,k)+cc(1,4,k)
+         ch(1,k,1) = tr2+tr3
+         ch(1,k,3) = tr2-tr3
+         ch(2,k,1) = ti2+ti3
+         ch(2,k,3) = ti2-ti3
+         ch(1,k,2) = tr1+tr4
+         ch(1,k,4) = tr1-tr4
+         ch(2,k,2) = ti1+ti4
+         ch(2,k,4) = ti1-ti4
+  101 continue
+      return
+  102 do 104 k=1,l1
+         do 103 i=2,ido,2
+            ti1 = cc(i,1,k)-cc(i,3,k)
+            ti2 = cc(i,1,k)+cc(i,3,k)
+            ti3 = cc(i,2,k)+cc(i,4,k)
+            tr4 = cc(i,2,k)-cc(i,4,k)
+            tr1 = cc(i-1,1,k)-cc(i-1,3,k)
+            tr2 = cc(i-1,1,k)+cc(i-1,3,k)
+            ti4 = cc(i-1,4,k)-cc(i-1,2,k)
+            tr3 = cc(i-1,2,k)+cc(i-1,4,k)
+            ch(i-1,k,1) = tr2+tr3
+            cr3 = tr2-tr3
+            ch(i,k,1) = ti2+ti3
+            ci3 = ti2-ti3
+            cr2 = tr1+tr4
+            cr4 = tr1-tr4
+            ci2 = ti1+ti4
+            ci4 = ti1-ti4
+            ch(i-1,k,2) = wa1(i-1)*cr2+wa1(i)*ci2
+            ch(i,k,2) = wa1(i-1)*ci2-wa1(i)*cr2
+            ch(i-1,k,3) = wa2(i-1)*cr3+wa2(i)*ci3
+            ch(i,k,3) = wa2(i-1)*ci3-wa2(i)*cr3
+            ch(i-1,k,4) = wa3(i-1)*cr4+wa3(i)*ci4
+            ch(i,k,4) = wa3(i-1)*ci4-wa3(i)*cr4
+  103    continue
+  104 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/spssf5.F b/src/fft/pfft1.0/fftpack/spssf5.F
new file mode 100644
index 00000000000..538d4cc238e
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/spssf5.F
@@ -0,0 +1,79 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine spssf5 (ido,l1,cc,ch,wa1,wa2,wa3,wa4)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,5,l1)           ,ch(ido,l1,5)           ,
+     1                wa1(*)     ,wa2(*)     ,wa3(*)     ,wa4(*)
+      data tr11,ti11,tr12,ti12 /.309016994374947,-.951056516295154,
+     1-.809016994374947,-.587785252292473/
+      if (ido .ne. 2) go to 102
+      do 101 k=1,l1
+         ti5 = cc(2,2,k)-cc(2,5,k)
+         ti2 = cc(2,2,k)+cc(2,5,k)
+         ti4 = cc(2,3,k)-cc(2,4,k)
+         ti3 = cc(2,3,k)+cc(2,4,k)
+         tr5 = cc(1,2,k)-cc(1,5,k)
+         tr2 = cc(1,2,k)+cc(1,5,k)
+         tr4 = cc(1,3,k)-cc(1,4,k)
+         tr3 = cc(1,3,k)+cc(1,4,k)
+         ch(1,k,1) = cc(1,1,k)+tr2+tr3
+         ch(2,k,1) = cc(2,1,k)+ti2+ti3
+         cr2 = cc(1,1,k)+tr11*tr2+tr12*tr3
+         ci2 = cc(2,1,k)+tr11*ti2+tr12*ti3
+         cr3 = cc(1,1,k)+tr12*tr2+tr11*tr3
+         ci3 = cc(2,1,k)+tr12*ti2+tr11*ti3
+         cr5 = ti11*tr5+ti12*tr4
+         ci5 = ti11*ti5+ti12*ti4
+         cr4 = ti12*tr5-ti11*tr4
+         ci4 = ti12*ti5-ti11*ti4
+         ch(1,k,2) = cr2-ci5
+         ch(1,k,5) = cr2+ci5
+         ch(2,k,2) = ci2+cr5
+         ch(2,k,3) = ci3+cr4
+         ch(1,k,3) = cr3-ci4
+         ch(1,k,4) = cr3+ci4
+         ch(2,k,4) = ci3-cr4
+         ch(2,k,5) = ci2-cr5
+  101 continue
+      return
+  102 do 104 k=1,l1
+         do 103 i=2,ido,2
+            ti5 = cc(i,2,k)-cc(i,5,k)
+            ti2 = cc(i,2,k)+cc(i,5,k)
+            ti4 = cc(i,3,k)-cc(i,4,k)
+            ti3 = cc(i,3,k)+cc(i,4,k)
+            tr5 = cc(i-1,2,k)-cc(i-1,5,k)
+            tr2 = cc(i-1,2,k)+cc(i-1,5,k)
+            tr4 = cc(i-1,3,k)-cc(i-1,4,k)
+            tr3 = cc(i-1,3,k)+cc(i-1,4,k)
+            ch(i-1,k,1) = cc(i-1,1,k)+tr2+tr3
+            ch(i,k,1) = cc(i,1,k)+ti2+ti3
+            cr2 = cc(i-1,1,k)+tr11*tr2+tr12*tr3
+            ci2 = cc(i,1,k)+tr11*ti2+tr12*ti3
+            cr3 = cc(i-1,1,k)+tr12*tr2+tr11*tr3
+            ci3 = cc(i,1,k)+tr12*ti2+tr11*ti3
+            cr5 = ti11*tr5+ti12*tr4
+            ci5 = ti11*ti5+ti12*ti4
+            cr4 = ti12*tr5-ti11*tr4
+            ci4 = ti12*ti5-ti11*ti4
+            dr3 = cr3-ci4
+            dr4 = cr3+ci4
+            di3 = ci3+cr4
+            di4 = ci3-cr4
+            dr5 = cr2+ci5
+            dr2 = cr2-ci5
+            di5 = ci2-cr5
+            di2 = ci2+cr5
+            ch(i-1,k,2) = wa1(i-1)*dr2+wa1(i)*di2
+            ch(i,k,2) = wa1(i-1)*di2-wa1(i)*dr2
+            ch(i-1,k,3) = wa2(i-1)*dr3+wa2(i)*di3
+            ch(i,k,3) = wa2(i-1)*di3-wa2(i)*dr3
+            ch(i-1,k,4) = wa3(i-1)*dr4+wa3(i)*di4
+            ch(i,k,4) = wa3(i-1)*di4-wa3(i)*dr4
+            ch(i-1,k,5) = wa4(i-1)*dr5+wa4(i)*di5
+            ch(i,k,5) = wa4(i-1)*di5-wa4(i)*dr5
+  103    continue
+  104 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/sradb2.F b/src/fft/pfft1.0/fftpack/sradb2.F
new file mode 100644
index 00000000000..96a24d16a4b
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/sradb2.F
@@ -0,0 +1,31 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine sradb2 (ido,l1,cc,ch,wa1)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,2,l1)           ,ch(ido,l1,2)           ,
+     1                wa1(*)
+      do 101 k=1,l1
+         ch(1,k,1) = cc(1,1,k)+cc(ido,2,k)
+         ch(1,k,2) = cc(1,1,k)-cc(ido,2,k)
+  101 continue
+      if (ido-2) 107,105,102
+  102 idp2 = ido+2
+      do 104 k=1,l1
+         do 103 i=3,ido,2
+            ic = idp2-i
+            ch(i-1,k,1) = cc(i-1,1,k)+cc(ic-1,2,k)
+            tr2 = cc(i-1,1,k)-cc(ic-1,2,k)
+            ch(i,k,1) = cc(i,1,k)-cc(ic,2,k)
+            ti2 = cc(i,1,k)+cc(ic,2,k)
+            ch(i-1,k,2) = wa1(i-2)*tr2-wa1(i-1)*ti2
+            ch(i,k,2) = wa1(i-2)*ti2+wa1(i-1)*tr2
+  103    continue
+  104 continue
+      if (mod(ido,2) .eq. 1) return
+  105 do 106 k=1,l1
+         ch(ido,k,1) = cc(ido,1,k)+cc(ido,1,k)
+         ch(ido,k,2) = -(cc(1,2,k)+cc(1,2,k))
+  106 continue
+  107 return
+      end
diff --git a/src/fft/pfft1.0/fftpack/sradb3.F b/src/fft/pfft1.0/fftpack/sradb3.F
new file mode 100644
index 00000000000..f4b91f67441
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/sradb3.F
@@ -0,0 +1,41 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine sradb3 (ido,l1,cc,ch,wa1,wa2)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,3,l1)           ,ch(ido,l1,3)           ,
+     1                wa1(*)     ,wa2(*)
+      data taur,taui /-.5,.866025403784439/
+      do 101 k=1,l1
+         tr2 = cc(ido,2,k)+cc(ido,2,k)
+         cr2 = cc(1,1,k)+taur*tr2
+         ch(1,k,1) = cc(1,1,k)+tr2
+         ci3 = taui*(cc(1,3,k)+cc(1,3,k))
+         ch(1,k,2) = cr2-ci3
+         ch(1,k,3) = cr2+ci3
+  101 continue
+      if (ido .eq. 1) return
+      idp2 = ido+2
+      do 103 k=1,l1
+         do 102 i=3,ido,2
+            ic = idp2-i
+            tr2 = cc(i-1,3,k)+cc(ic-1,2,k)
+            cr2 = cc(i-1,1,k)+taur*tr2
+            ch(i-1,k,1) = cc(i-1,1,k)+tr2
+            ti2 = cc(i,3,k)-cc(ic,2,k)
+            ci2 = cc(i,1,k)+taur*ti2
+            ch(i,k,1) = cc(i,1,k)+ti2
+            cr3 = taui*(cc(i-1,3,k)-cc(ic-1,2,k))
+            ci3 = taui*(cc(i,3,k)+cc(ic,2,k))
+            dr2 = cr2-ci3
+            dr3 = cr2+ci3
+            di2 = ci2+cr3
+            di3 = ci2-cr3
+            ch(i-1,k,2) = wa1(i-2)*dr2-wa1(i-1)*di2
+            ch(i,k,2) = wa1(i-2)*di2+wa1(i-1)*dr2
+            ch(i-1,k,3) = wa2(i-2)*dr3-wa2(i-1)*di3
+            ch(i,k,3) = wa2(i-2)*di3+wa2(i-1)*dr3
+  102    continue
+  103 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/sradb4.F b/src/fft/pfft1.0/fftpack/sradb4.F
new file mode 100644
index 00000000000..36cef9aaf9e
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/sradb4.F
@@ -0,0 +1,61 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine sradb4 (ido,l1,cc,ch,wa1,wa2,wa3)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,4,l1)           ,ch(ido,l1,4)           ,
+     1                wa1(*)     ,wa2(*)     ,wa3(*)
+      data sqrt2 /1.414213562373095/
+      do 101 k=1,l1
+         tr1 = cc(1,1,k)-cc(ido,4,k)
+         tr2 = cc(1,1,k)+cc(ido,4,k)
+         tr3 = cc(ido,2,k)+cc(ido,2,k)
+         tr4 = cc(1,3,k)+cc(1,3,k)
+         ch(1,k,1) = tr2+tr3
+         ch(1,k,2) = tr1-tr4
+         ch(1,k,3) = tr2-tr3
+         ch(1,k,4) = tr1+tr4
+  101 continue
+      if (ido-2) 107,105,102
+  102 idp2 = ido+2
+      do 104 k=1,l1
+         do 103 i=3,ido,2
+            ic = idp2-i
+            ti1 = cc(i,1,k)+cc(ic,4,k)
+            ti2 = cc(i,1,k)-cc(ic,4,k)
+            ti3 = cc(i,3,k)-cc(ic,2,k)
+            tr4 = cc(i,3,k)+cc(ic,2,k)
+            tr1 = cc(i-1,1,k)-cc(ic-1,4,k)
+            tr2 = cc(i-1,1,k)+cc(ic-1,4,k)
+            ti4 = cc(i-1,3,k)-cc(ic-1,2,k)
+            tr3 = cc(i-1,3,k)+cc(ic-1,2,k)
+            ch(i-1,k,1) = tr2+tr3
+            cr3 = tr2-tr3
+            ch(i,k,1) = ti2+ti3
+            ci3 = ti2-ti3
+            cr2 = tr1-tr4
+            cr4 = tr1+tr4
+            ci2 = ti1+ti4
+            ci4 = ti1-ti4
+            ch(i-1,k,2) = wa1(i-2)*cr2-wa1(i-1)*ci2
+            ch(i,k,2) = wa1(i-2)*ci2+wa1(i-1)*cr2
+            ch(i-1,k,3) = wa2(i-2)*cr3-wa2(i-1)*ci3
+            ch(i,k,3) = wa2(i-2)*ci3+wa2(i-1)*cr3
+            ch(i-1,k,4) = wa3(i-2)*cr4-wa3(i-1)*ci4
+            ch(i,k,4) = wa3(i-2)*ci4+wa3(i-1)*cr4
+  103    continue
+  104 continue
+      if (mod(ido,2) .eq. 1) return
+  105 continue
+      do 106 k=1,l1
+         ti1 = cc(1,2,k)+cc(1,4,k)
+         ti2 = cc(1,4,k)-cc(1,2,k)
+         tr1 = cc(ido,1,k)-cc(ido,3,k)
+         tr2 = cc(ido,1,k)+cc(ido,3,k)
+         ch(ido,k,1) = tr2+tr2
+         ch(ido,k,2) = sqrt2*(tr1-ti1)
+         ch(ido,k,3) = ti2+ti2
+         ch(ido,k,4) = -sqrt2*(tr1+ti1)
+  106 continue
+  107 return
+      end
diff --git a/src/fft/pfft1.0/fftpack/sradb5.F b/src/fft/pfft1.0/fftpack/sradb5.F
new file mode 100644
index 00000000000..80b7cec86ba
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/sradb5.F
@@ -0,0 +1,67 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine sradb5 (ido,l1,cc,ch,wa1,wa2,wa3,wa4)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,5,l1)           ,ch(ido,l1,5)           ,
+     1                wa1(*)     ,wa2(*)     ,wa3(*)     ,wa4(*)
+      data tr11,ti11,tr12,ti12 /.309016994374947,.951056516295154,
+     1-.809016994374947,.587785252292473/
+      do 101 k=1,l1
+         ti5 = cc(1,3,k)+cc(1,3,k)
+         ti4 = cc(1,5,k)+cc(1,5,k)
+         tr2 = cc(ido,2,k)+cc(ido,2,k)
+         tr3 = cc(ido,4,k)+cc(ido,4,k)
+         ch(1,k,1) = cc(1,1,k)+tr2+tr3
+         cr2 = cc(1,1,k)+tr11*tr2+tr12*tr3
+         cr3 = cc(1,1,k)+tr12*tr2+tr11*tr3
+         ci5 = ti11*ti5+ti12*ti4
+         ci4 = ti12*ti5-ti11*ti4
+         ch(1,k,2) = cr2-ci5
+         ch(1,k,3) = cr3-ci4
+         ch(1,k,4) = cr3+ci4
+         ch(1,k,5) = cr2+ci5
+  101 continue
+      if (ido .eq. 1) return
+      idp2 = ido+2
+      do 103 k=1,l1
+         do 102 i=3,ido,2
+            ic = idp2-i
+            ti5 = cc(i,3,k)+cc(ic,2,k)
+            ti2 = cc(i,3,k)-cc(ic,2,k)
+            ti4 = cc(i,5,k)+cc(ic,4,k)
+            ti3 = cc(i,5,k)-cc(ic,4,k)
+            tr5 = cc(i-1,3,k)-cc(ic-1,2,k)
+            tr2 = cc(i-1,3,k)+cc(ic-1,2,k)
+            tr4 = cc(i-1,5,k)-cc(ic-1,4,k)
+            tr3 = cc(i-1,5,k)+cc(ic-1,4,k)
+            ch(i-1,k,1) = cc(i-1,1,k)+tr2+tr3
+            ch(i,k,1) = cc(i,1,k)+ti2+ti3
+            cr2 = cc(i-1,1,k)+tr11*tr2+tr12*tr3
+            ci2 = cc(i,1,k)+tr11*ti2+tr12*ti3
+            cr3 = cc(i-1,1,k)+tr12*tr2+tr11*tr3
+            ci3 = cc(i,1,k)+tr12*ti2+tr11*ti3
+            cr5 = ti11*tr5+ti12*tr4
+            ci5 = ti11*ti5+ti12*ti4
+            cr4 = ti12*tr5-ti11*tr4
+            ci4 = ti12*ti5-ti11*ti4
+            dr3 = cr3-ci4
+            dr4 = cr3+ci4
+            di3 = ci3+cr4
+            di4 = ci3-cr4
+            dr5 = cr2+ci5
+            dr2 = cr2-ci5
+            di5 = ci2-cr5
+            di2 = ci2+cr5
+            ch(i-1,k,2) = wa1(i-2)*dr2-wa1(i-1)*di2
+            ch(i,k,2) = wa1(i-2)*di2+wa1(i-1)*dr2
+            ch(i-1,k,3) = wa2(i-2)*dr3-wa2(i-1)*di3
+            ch(i,k,3) = wa2(i-2)*di3+wa2(i-1)*dr3
+            ch(i-1,k,4) = wa3(i-2)*dr4-wa3(i-1)*di4
+            ch(i,k,4) = wa3(i-2)*di4+wa3(i-1)*dr4
+            ch(i-1,k,5) = wa4(i-2)*dr5-wa4(i-1)*di5
+            ch(i,k,5) = wa4(i-2)*di5+wa4(i-1)*dr5
+  102    continue
+  103 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/sradbg.F b/src/fft/pfft1.0/fftpack/sradbg.F
new file mode 100644
index 00000000000..bf50c52d840
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/sradbg.F
@@ -0,0 +1,164 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine sradbg (ido,ip,l1,idl1,cc,c1,c2,ch,ch2,wa)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       ch(ido,l1,ip)          ,cc(ido,ip,l1)          ,
+     1                c1(ido,l1,ip)          ,c2(idl1,ip),
+     2                ch2(idl1,ip)           ,wa(*)
+      data tpi/6.28318530717959/
+      arg = tpi/float(ip)
+      dcp = cos(arg)
+      dsp = sin(arg)
+      idp2 = ido+2
+      nbd = (ido-1)/2
+      ipp2 = ip+2
+      ipph = (ip+1)/2
+      if (ido .lt. l1) go to 103
+      do 102 k=1,l1
+         do 101 i=1,ido
+            ch(i,k,1) = cc(i,1,k)
+  101    continue
+  102 continue
+      go to 106
+  103 do 105 i=1,ido
+         do 104 k=1,l1
+            ch(i,k,1) = cc(i,1,k)
+  104    continue
+  105 continue
+  106 do 108 j=2,ipph
+         jc = ipp2-j
+         j2 = j+j
+         do 107 k=1,l1
+            ch(1,k,j) = cc(ido,j2-2,k)+cc(ido,j2-2,k)
+            ch(1,k,jc) = cc(1,j2-1,k)+cc(1,j2-1,k)
+  107    continue
+  108 continue
+      if (ido .eq. 1) go to 116
+      if (nbd .lt. l1) go to 112
+      do 111 j=2,ipph
+         jc = ipp2-j
+         do 110 k=1,l1
+            do 109 i=3,ido,2
+               ic = idp2-i
+               ch(i-1,k,j) = cc(i-1,2*j-1,k)+cc(ic-1,2*j-2,k)
+               ch(i-1,k,jc) = cc(i-1,2*j-1,k)-cc(ic-1,2*j-2,k)
+               ch(i,k,j) = cc(i,2*j-1,k)-cc(ic,2*j-2,k)
+               ch(i,k,jc) = cc(i,2*j-1,k)+cc(ic,2*j-2,k)
+  109       continue
+  110    continue
+  111 continue
+      go to 116
+  112 do 115 j=2,ipph
+         jc = ipp2-j
+         do 114 i=3,ido,2
+            ic = idp2-i
+            do 113 k=1,l1
+               ch(i-1,k,j) = cc(i-1,2*j-1,k)+cc(ic-1,2*j-2,k)
+               ch(i-1,k,jc) = cc(i-1,2*j-1,k)-cc(ic-1,2*j-2,k)
+               ch(i,k,j) = cc(i,2*j-1,k)-cc(ic,2*j-2,k)
+               ch(i,k,jc) = cc(i,2*j-1,k)+cc(ic,2*j-2,k)
+  113       continue
+  114    continue
+  115 continue
+  116 ar1 = 1.
+      ai1 = 0.
+      do 120 l=2,ipph
+         lc = ipp2-l
+         ar1h = dcp*ar1-dsp*ai1
+         ai1 = dcp*ai1+dsp*ar1
+         ar1 = ar1h
+         do 117 ik=1,idl1
+            c2(ik,l) = ch2(ik,1)+ar1*ch2(ik,2)
+            c2(ik,lc) = ai1*ch2(ik,ip)
+  117    continue
+         dc2 = ar1
+         ds2 = ai1
+         ar2 = ar1
+         ai2 = ai1
+         do 119 j=3,ipph
+            jc = ipp2-j
+            ar2h = dc2*ar2-ds2*ai2
+            ai2 = dc2*ai2+ds2*ar2
+            ar2 = ar2h
+            do 118 ik=1,idl1
+               c2(ik,l) = c2(ik,l)+ar2*ch2(ik,j)
+               c2(ik,lc) = c2(ik,lc)+ai2*ch2(ik,jc)
+  118       continue
+  119    continue
+  120 continue
+      do 122 j=2,ipph
+         do 121 ik=1,idl1
+            ch2(ik,1) = ch2(ik,1)+ch2(ik,j)
+  121    continue
+  122 continue
+      do 124 j=2,ipph
+         jc = ipp2-j
+         do 123 k=1,l1
+            ch(1,k,j) = c1(1,k,j)-c1(1,k,jc)
+            ch(1,k,jc) = c1(1,k,j)+c1(1,k,jc)
+  123    continue
+  124 continue
+      if (ido .eq. 1) go to 132
+      if (nbd .lt. l1) go to 128
+      do 127 j=2,ipph
+         jc = ipp2-j
+         do 126 k=1,l1
+            do 125 i=3,ido,2
+               ch(i-1,k,j) = c1(i-1,k,j)-c1(i,k,jc)
+               ch(i-1,k,jc) = c1(i-1,k,j)+c1(i,k,jc)
+               ch(i,k,j) = c1(i,k,j)+c1(i-1,k,jc)
+               ch(i,k,jc) = c1(i,k,j)-c1(i-1,k,jc)
+  125       continue
+  126    continue
+  127 continue
+      go to 132
+  128 do 131 j=2,ipph
+         jc = ipp2-j
+         do 130 i=3,ido,2
+            do 129 k=1,l1
+               ch(i-1,k,j) = c1(i-1,k,j)-c1(i,k,jc)
+               ch(i-1,k,jc) = c1(i-1,k,j)+c1(i,k,jc)
+               ch(i,k,j) = c1(i,k,j)+c1(i-1,k,jc)
+               ch(i,k,jc) = c1(i,k,j)-c1(i-1,k,jc)
+  129       continue
+  130    continue
+  131 continue
+  132 continue
+      if (ido .eq. 1) return
+      do 133 ik=1,idl1
+         c2(ik,1) = ch2(ik,1)
+  133 continue
+      do 135 j=2,ip
+         do 134 k=1,l1
+            c1(1,k,j) = ch(1,k,j)
+  134    continue
+  135 continue
+      if (nbd .gt. l1) go to 139
+      is = -ido
+      do 138 j=2,ip
+         is = is+ido
+         idij = is
+         do 137 i=3,ido,2
+            idij = idij+2
+            do 136 k=1,l1
+               c1(i-1,k,j) = wa(idij-1)*ch(i-1,k,j)-wa(idij)*ch(i,k,j)
+               c1(i,k,j) = wa(idij-1)*ch(i,k,j)+wa(idij)*ch(i-1,k,j)
+  136       continue
+  137    continue
+  138 continue
+      go to 143
+  139 is = -ido
+      do 142 j=2,ip
+         is = is+ido
+         do 141 k=1,l1
+            idij = is
+            do 140 i=3,ido,2
+               idij = idij+2
+               c1(i-1,k,j) = wa(idij-1)*ch(i-1,k,j)-wa(idij)*ch(i,k,j)
+               c1(i,k,j) = wa(idij-1)*ch(i,k,j)+wa(idij)*ch(i-1,k,j)
+  140       continue
+  141    continue
+  142 continue
+  143 return
+      end
diff --git a/src/fft/pfft1.0/fftpack/sradf2.F b/src/fft/pfft1.0/fftpack/sradf2.F
new file mode 100644
index 00000000000..8330740f116
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/sradf2.F
@@ -0,0 +1,31 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine sradf2 (ido,l1,cc,ch,wa1)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       ch(ido,2,l1)           ,cc(ido,l1,2)           ,
+     1                wa1(*)
+      do 101 k=1,l1
+         ch(1,1,k) = cc(1,k,1)+cc(1,k,2)
+         ch(ido,2,k) = cc(1,k,1)-cc(1,k,2)
+  101 continue
+      if (ido-2) 107,105,102
+  102 idp2 = ido+2
+      do 104 k=1,l1
+         do 103 i=3,ido,2
+            ic = idp2-i
+            tr2 = wa1(i-2)*cc(i-1,k,2)+wa1(i-1)*cc(i,k,2)
+            ti2 = wa1(i-2)*cc(i,k,2)-wa1(i-1)*cc(i-1,k,2)
+            ch(i,1,k) = cc(i,k,1)+ti2
+            ch(ic,2,k) = ti2-cc(i,k,1)
+            ch(i-1,1,k) = cc(i-1,k,1)+tr2
+            ch(ic-1,2,k) = cc(i-1,k,1)-tr2
+  103    continue
+  104 continue
+      if (mod(ido,2) .eq. 1) return
+  105 do 106 k=1,l1
+         ch(1,2,k) = -cc(ido,k,2)
+         ch(ido,1,k) = cc(ido,k,1)
+  106 continue
+  107 return
+      end
diff --git a/src/fft/pfft1.0/fftpack/sradf3.F b/src/fft/pfft1.0/fftpack/sradf3.F
new file mode 100644
index 00000000000..79127e20b0c
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/sradf3.F
@@ -0,0 +1,39 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine sradf3 (ido,l1,cc,ch,wa1,wa2)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       ch(ido,3,l1)           ,cc(ido,l1,3)           ,
+     1                wa1(*)     ,wa2(*)
+      data taur,taui /-.5,.866025403784439/
+      do 101 k=1,l1
+         cr2 = cc(1,k,2)+cc(1,k,3)
+         ch(1,1,k) = cc(1,k,1)+cr2
+         ch(1,3,k) = taui*(cc(1,k,3)-cc(1,k,2))
+         ch(ido,2,k) = cc(1,k,1)+taur*cr2
+  101 continue
+      if (ido .eq. 1) return
+      idp2 = ido+2
+      do 103 k=1,l1
+         do 102 i=3,ido,2
+            ic = idp2-i
+            dr2 = wa1(i-2)*cc(i-1,k,2)+wa1(i-1)*cc(i,k,2)
+            di2 = wa1(i-2)*cc(i,k,2)-wa1(i-1)*cc(i-1,k,2)
+            dr3 = wa2(i-2)*cc(i-1,k,3)+wa2(i-1)*cc(i,k,3)
+            di3 = wa2(i-2)*cc(i,k,3)-wa2(i-1)*cc(i-1,k,3)
+            cr2 = dr2+dr3
+            ci2 = di2+di3
+            ch(i-1,1,k) = cc(i-1,k,1)+cr2
+            ch(i,1,k) = cc(i,k,1)+ci2
+            tr2 = cc(i-1,k,1)+taur*cr2
+            ti2 = cc(i,k,1)+taur*ci2
+            tr3 = taui*(di2-di3)
+            ti3 = taui*(dr3-dr2)
+            ch(i-1,3,k) = tr2+tr3
+            ch(ic-1,2,k) = tr2-tr3
+            ch(i,3,k) = ti2+ti3
+            ch(ic,2,k) = ti3-ti2
+  102    continue
+  103 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/sradf4.F b/src/fft/pfft1.0/fftpack/sradf4.F
new file mode 100644
index 00000000000..810e8184af4
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/sradf4.F
@@ -0,0 +1,57 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine sradf4 (ido,l1,cc,ch,wa1,wa2,wa3)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,l1,4)           ,ch(ido,4,l1)           ,
+     1                wa1(*)     ,wa2(*)     ,wa3(*)
+      data hsqt2 /.7071067811865475/
+      do 101 k=1,l1
+         tr1 = cc(1,k,2)+cc(1,k,4)
+         tr2 = cc(1,k,1)+cc(1,k,3)
+         ch(1,1,k) = tr1+tr2
+         ch(ido,4,k) = tr2-tr1
+         ch(ido,2,k) = cc(1,k,1)-cc(1,k,3)
+         ch(1,3,k) = cc(1,k,4)-cc(1,k,2)
+  101 continue
+      if (ido-2) 107,105,102
+  102 idp2 = ido+2
+      do 104 k=1,l1
+         do 103 i=3,ido,2
+            ic = idp2-i
+            cr2 = wa1(i-2)*cc(i-1,k,2)+wa1(i-1)*cc(i,k,2)
+            ci2 = wa1(i-2)*cc(i,k,2)-wa1(i-1)*cc(i-1,k,2)
+            cr3 = wa2(i-2)*cc(i-1,k,3)+wa2(i-1)*cc(i,k,3)
+            ci3 = wa2(i-2)*cc(i,k,3)-wa2(i-1)*cc(i-1,k,3)
+            cr4 = wa3(i-2)*cc(i-1,k,4)+wa3(i-1)*cc(i,k,4)
+            ci4 = wa3(i-2)*cc(i,k,4)-wa3(i-1)*cc(i-1,k,4)
+            tr1 = cr2+cr4
+            tr4 = cr4-cr2
+            ti1 = ci2+ci4
+            ti4 = ci2-ci4
+            ti2 = cc(i,k,1)+ci3
+            ti3 = cc(i,k,1)-ci3
+            tr2 = cc(i-1,k,1)+cr3
+            tr3 = cc(i-1,k,1)-cr3
+            ch(i-1,1,k) = tr1+tr2
+            ch(ic-1,4,k) = tr2-tr1
+            ch(i,1,k) = ti1+ti2
+            ch(ic,4,k) = ti1-ti2
+            ch(i-1,3,k) = ti4+tr3
+            ch(ic-1,2,k) = tr3-ti4
+            ch(i,3,k) = tr4+ti3
+            ch(ic,2,k) = tr4-ti3
+  103    continue
+  104 continue
+      if (mod(ido,2) .eq. 1) return
+  105 continue
+      do 106 k=1,l1
+         ti1 = -hsqt2*(cc(ido,k,2)+cc(ido,k,4))
+         tr1 = hsqt2*(cc(ido,k,2)-cc(ido,k,4))
+         ch(ido,1,k) = tr1+cc(ido,k,1)
+         ch(ido,3,k) = cc(ido,k,1)-tr1
+         ch(1,2,k) = ti1-cc(ido,k,3)
+         ch(1,4,k) = ti1+cc(ido,k,3)
+  106 continue
+  107 return
+      end
diff --git a/src/fft/pfft1.0/fftpack/sradf5.F b/src/fft/pfft1.0/fftpack/sradf5.F
new file mode 100644
index 00000000000..7428a757661
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/sradf5.F
@@ -0,0 +1,63 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine sradf5 (ido,l1,cc,ch,wa1,wa2,wa3,wa4)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       cc(ido,l1,5)           ,ch(ido,5,l1)           ,
+     1                wa1(*)     ,wa2(*)     ,wa3(*)     ,wa4(*)
+      data tr11,ti11,tr12,ti12 /.309016994374947,.951056516295154,
+     1-.809016994374947,.587785252292473/
+      do 101 k=1,l1
+         cr2 = cc(1,k,5)+cc(1,k,2)
+         ci5 = cc(1,k,5)-cc(1,k,2)
+         cr3 = cc(1,k,4)+cc(1,k,3)
+         ci4 = cc(1,k,4)-cc(1,k,3)
+         ch(1,1,k) = cc(1,k,1)+cr2+cr3
+         ch(ido,2,k) = cc(1,k,1)+tr11*cr2+tr12*cr3
+         ch(1,3,k) = ti11*ci5+ti12*ci4
+         ch(ido,4,k) = cc(1,k,1)+tr12*cr2+tr11*cr3
+         ch(1,5,k) = ti12*ci5-ti11*ci4
+  101 continue
+      if (ido .eq. 1) return
+      idp2 = ido+2
+      do 103 k=1,l1
+         do 102 i=3,ido,2
+            ic = idp2-i
+            dr2 = wa1(i-2)*cc(i-1,k,2)+wa1(i-1)*cc(i,k,2)
+            di2 = wa1(i-2)*cc(i,k,2)-wa1(i-1)*cc(i-1,k,2)
+            dr3 = wa2(i-2)*cc(i-1,k,3)+wa2(i-1)*cc(i,k,3)
+            di3 = wa2(i-2)*cc(i,k,3)-wa2(i-1)*cc(i-1,k,3)
+            dr4 = wa3(i-2)*cc(i-1,k,4)+wa3(i-1)*cc(i,k,4)
+            di4 = wa3(i-2)*cc(i,k,4)-wa3(i-1)*cc(i-1,k,4)
+            dr5 = wa4(i-2)*cc(i-1,k,5)+wa4(i-1)*cc(i,k,5)
+            di5 = wa4(i-2)*cc(i,k,5)-wa4(i-1)*cc(i-1,k,5)
+            cr2 = dr2+dr5
+            ci5 = dr5-dr2
+            cr5 = di2-di5
+            ci2 = di2+di5
+            cr3 = dr3+dr4
+            ci4 = dr4-dr3
+            cr4 = di3-di4
+            ci3 = di3+di4
+            ch(i-1,1,k) = cc(i-1,k,1)+cr2+cr3
+            ch(i,1,k) = cc(i,k,1)+ci2+ci3
+            tr2 = cc(i-1,k,1)+tr11*cr2+tr12*cr3
+            ti2 = cc(i,k,1)+tr11*ci2+tr12*ci3
+            tr3 = cc(i-1,k,1)+tr12*cr2+tr11*cr3
+            ti3 = cc(i,k,1)+tr12*ci2+tr11*ci3
+            tr5 = ti11*cr5+ti12*cr4
+            ti5 = ti11*ci5+ti12*ci4
+            tr4 = ti12*cr5-ti11*cr4
+            ti4 = ti12*ci5-ti11*ci4
+            ch(i-1,3,k) = tr2+tr5
+            ch(ic-1,2,k) = tr2-tr5
+            ch(i,3,k) = ti2+ti5
+            ch(ic,2,k) = ti5-ti2
+            ch(i-1,5,k) = tr3+tr4
+            ch(ic-1,4,k) = tr3-tr4
+            ch(i,5,k) = ti3+ti4
+            ch(ic,4,k) = ti4-ti3
+  102    continue
+  103 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/sradfg.F b/src/fft/pfft1.0/fftpack/sradfg.F
new file mode 100644
index 00000000000..b5827247dfd
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/sradfg.F
@@ -0,0 +1,170 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine sradfg (ido,ip,l1,idl1,cc,c1,c2,ch,ch2,wa)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       ch(ido,l1,ip)          ,cc(ido,ip,l1)          ,
+     1                c1(ido,l1,ip)          ,c2(idl1,ip),
+     2                ch2(idl1,ip)           ,wa(*)
+      data tpi/6.28318530717959/
+      arg = tpi/float(ip)
+      dcp = cos(arg)
+      dsp = sin(arg)
+      ipph = (ip+1)/2
+      ipp2 = ip+2
+      idp2 = ido+2
+      nbd = (ido-1)/2
+      if (ido .eq. 1) go to 119
+      do 101 ik=1,idl1
+         ch2(ik,1) = c2(ik,1)
+  101 continue
+      do 103 j=2,ip
+         do 102 k=1,l1
+            ch(1,k,j) = c1(1,k,j)
+  102    continue
+  103 continue
+      if (nbd .gt. l1) go to 107
+      is = -ido
+      do 106 j=2,ip
+         is = is+ido
+         idij = is
+         do 105 i=3,ido,2
+            idij = idij+2
+            do 104 k=1,l1
+               ch(i-1,k,j) = wa(idij-1)*c1(i-1,k,j)+wa(idij)*c1(i,k,j)
+               ch(i,k,j) = wa(idij-1)*c1(i,k,j)-wa(idij)*c1(i-1,k,j)
+  104       continue
+  105    continue
+  106 continue
+      go to 111
+  107 is = -ido
+      do 110 j=2,ip
+         is = is+ido
+         do 109 k=1,l1
+            idij = is
+            do 108 i=3,ido,2
+               idij = idij+2
+               ch(i-1,k,j) = wa(idij-1)*c1(i-1,k,j)+wa(idij)*c1(i,k,j)
+               ch(i,k,j) = wa(idij-1)*c1(i,k,j)-wa(idij)*c1(i-1,k,j)
+  108       continue
+  109    continue
+  110 continue
+  111 if (nbd .lt. l1) go to 115
+      do 114 j=2,ipph
+         jc = ipp2-j
+         do 113 k=1,l1
+            do 112 i=3,ido,2
+               c1(i-1,k,j) = ch(i-1,k,j)+ch(i-1,k,jc)
+               c1(i-1,k,jc) = ch(i,k,j)-ch(i,k,jc)
+               c1(i,k,j) = ch(i,k,j)+ch(i,k,jc)
+               c1(i,k,jc) = ch(i-1,k,jc)-ch(i-1,k,j)
+  112       continue
+  113    continue
+  114 continue
+      go to 121
+  115 do 118 j=2,ipph
+         jc = ipp2-j
+         do 117 i=3,ido,2
+            do 116 k=1,l1
+               c1(i-1,k,j) = ch(i-1,k,j)+ch(i-1,k,jc)
+               c1(i-1,k,jc) = ch(i,k,j)-ch(i,k,jc)
+               c1(i,k,j) = ch(i,k,j)+ch(i,k,jc)
+               c1(i,k,jc) = ch(i-1,k,jc)-ch(i-1,k,j)
+  116       continue
+  117    continue
+  118 continue
+      go to 121
+  119 do 120 ik=1,idl1
+         c2(ik,1) = ch2(ik,1)
+  120 continue
+  121 do 123 j=2,ipph
+         jc = ipp2-j
+         do 122 k=1,l1
+            c1(1,k,j) = ch(1,k,j)+ch(1,k,jc)
+            c1(1,k,jc) = ch(1,k,jc)-ch(1,k,j)
+  122    continue
+  123 continue
+c
+      ar1 = 1.
+      ai1 = 0.
+      do 127 l=2,ipph
+         lc = ipp2-l
+         ar1h = dcp*ar1-dsp*ai1
+         ai1 = dcp*ai1+dsp*ar1
+         ar1 = ar1h
+         do 124 ik=1,idl1
+            ch2(ik,l) = c2(ik,1)+ar1*c2(ik,2)
+            ch2(ik,lc) = ai1*c2(ik,ip)
+  124    continue
+         dc2 = ar1
+         ds2 = ai1
+         ar2 = ar1
+         ai2 = ai1
+         do 126 j=3,ipph
+            jc = ipp2-j
+            ar2h = dc2*ar2-ds2*ai2
+            ai2 = dc2*ai2+ds2*ar2
+            ar2 = ar2h
+            do 125 ik=1,idl1
+               ch2(ik,l) = ch2(ik,l)+ar2*c2(ik,j)
+               ch2(ik,lc) = ch2(ik,lc)+ai2*c2(ik,jc)
+  125       continue
+  126    continue
+  127 continue
+      do 129 j=2,ipph
+         do 128 ik=1,idl1
+            ch2(ik,1) = ch2(ik,1)+c2(ik,j)
+  128    continue
+  129 continue
+c
+      if (ido .lt. l1) go to 132
+      do 131 k=1,l1
+         do 130 i=1,ido
+            cc(i,1,k) = ch(i,k,1)
+  130    continue
+  131 continue
+      go to 135
+  132 do 134 i=1,ido
+         do 133 k=1,l1
+            cc(i,1,k) = ch(i,k,1)
+  133    continue
+  134 continue
+  135 do 137 j=2,ipph
+         jc = ipp2-j
+         j2 = j+j
+         do 136 k=1,l1
+            cc(ido,j2-2,k) = ch(1,k,j)
+            cc(1,j2-1,k) = ch(1,k,jc)
+  136    continue
+  137 continue
+      if (ido .eq. 1) return
+      if (nbd .lt. l1) go to 141
+      do 140 j=2,ipph
+         jc = ipp2-j
+         j2 = j+j
+         do 139 k=1,l1
+            do 138 i=3,ido,2
+               ic = idp2-i
+               cc(i-1,j2-1,k) = ch(i-1,k,j)+ch(i-1,k,jc)
+               cc(ic-1,j2-2,k) = ch(i-1,k,j)-ch(i-1,k,jc)
+               cc(i,j2-1,k) = ch(i,k,j)+ch(i,k,jc)
+               cc(ic,j2-2,k) = ch(i,k,jc)-ch(i,k,j)
+  138       continue
+  139    continue
+  140 continue
+      return
+  141 do 144 j=2,ipph
+         jc = ipp2-j
+         j2 = j+j
+         do 143 i=3,ido,2
+            ic = idp2-i
+            do 142 k=1,l1
+               cc(i-1,j2-1,k) = ch(i-1,k,j)+ch(i-1,k,jc)
+               cc(ic-1,j2-2,k) = ch(i-1,k,j)-ch(i-1,k,jc)
+               cc(i,j2-1,k) = ch(i,k,j)+ch(i,k,jc)
+               cc(ic,j2-2,k) = ch(i,k,jc)-ch(i,k,j)
+  142       continue
+  143    continue
+  144 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/srfftb.F b/src/fft/pfft1.0/fftpack/srfftb.F
new file mode 100644
index 00000000000..013fc967195
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/srfftb.F
@@ -0,0 +1,10 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine srfftb(n,r,wsave)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       r(*)       ,wsave(*)
+      if (n .eq. 1) return
+      call srftb1 (n,r,wsave,wsave(n+1),wsave(2*n+1))
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/srfftf.F b/src/fft/pfft1.0/fftpack/srfftf.F
new file mode 100644
index 00000000000..ea3e241593b
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/srfftf.F
@@ -0,0 +1,11 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine srfftf (n,r,wsave)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       r(*)       ,wsave(*)
+
+      if (n .eq. 1) return
+      call srftf1 (n,r,wsave,wsave(n+1),wsave(2*n+1))
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/srffti.F b/src/fft/pfft1.0/fftpack/srffti.F
new file mode 100644
index 00000000000..8b9c06b467f
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/srffti.F
@@ -0,0 +1,11 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine srffti (n,wsave)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension  wsave(*)
+      if (n .eq. 1) return
+      call srfti1 (n,wsave(n+1),wsave(2*n+1))
+
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/srftb1.F b/src/fft/pfft1.0/fftpack/srftb1.F
new file mode 100644
index 00000000000..c8c16cde345
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/srftb1.F
@@ -0,0 +1,63 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine srftb1(n,c,ch,wa,ifac)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       ch(*)      ,c(*)       ,wa(*)      ,ifac(*)
+      nf = ifac(2)
+      na = 0
+      l1 = 1
+      iw = 1
+      do 116 k1=1,nf
+         ip = ifac(k1+2)
+         l2 = ip*l1
+         ido = n/l2
+         idl1 = ido*l1
+         if (ip .ne. 4) go to 103
+         ix2 = iw+ido
+         ix3 = ix2+ido
+         if (na .ne. 0) go to 101
+         call sradb4 (ido,l1,c,ch,wa(iw),wa(ix2),wa(ix3))
+         go to 102
+  101    call sradb4 (ido,l1,ch,c,wa(iw),wa(ix2),wa(ix3))
+  102    na = 1-na
+         go to 115
+  103    if (ip .ne. 2) go to 106
+         if (na .ne. 0) go to 104
+         call sradb2 (ido,l1,c,ch,wa(iw))
+         go to 105
+  104    call sradb2 (ido,l1,ch,c,wa(iw))
+  105    na = 1-na
+         go to 115
+  106    if (ip .ne. 3) go to 109
+         ix2 = iw+ido
+         if (na .ne. 0) go to 107
+         call sradb3 (ido,l1,c,ch,wa(iw),wa(ix2))
+         go to 108
+  107    call sradb3 (ido,l1,ch,c,wa(iw),wa(ix2))
+  108    na = 1-na
+         go to 115
+  109    if (ip .ne. 5) go to 112
+         ix2 = iw+ido
+         ix3 = ix2+ido
+         ix4 = ix3+ido
+         if (na .ne. 0) go to 110
+         call sradb5 (ido,l1,c,ch,wa(iw),wa(ix2),wa(ix3),wa(ix4))
+         go to 111
+  110    call sradb5 (ido,l1,ch,c,wa(iw),wa(ix2),wa(ix3),wa(ix4))
+  111    na = 1-na
+         go to 115
+  112    if (na .ne. 0) go to 113
+         call sradbg (ido,ip,l1,idl1,c,c,c,ch,ch,wa(iw))
+         go to 114
+  113    call sradbg (ido,ip,l1,idl1,ch,ch,ch,c,c,wa(iw))
+  114    if (ido .eq. 1) na = 1-na
+  115    l1 = l2
+         iw = iw+(ip-1)*ido
+  116 continue
+      if (na .eq. 0) return
+      do 117 i=1,n
+         c(i) = ch(i)
+  117 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/srftf1.F b/src/fft/pfft1.0/fftpack/srftf1.F
new file mode 100644
index 00000000000..565ffb70ad0
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/srftf1.F
@@ -0,0 +1,64 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine srftf1 (n,c,ch,wa,ifac)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       ch(*)      ,c(*)       ,wa(*)      ,ifac(*)
+
+      nf = ifac(2)
+      na = 1
+      l2 = n
+      iw = n
+      do 111 k1=1,nf
+         kh = nf-k1
+         ip = ifac(kh+3)
+         l1 = l2/ip
+         ido = n/l2
+         idl1 = ido*l1
+         iw = iw-(ip-1)*ido
+         na = 1-na
+         if (ip .ne. 4) go to 102
+         ix2 = iw+ido
+         ix3 = ix2+ido
+         if (na .ne. 0) go to 101
+         call sradf4 (ido,l1,c,ch,wa(iw),wa(ix2),wa(ix3))
+         go to 110
+  101    call sradf4 (ido,l1,ch,c,wa(iw),wa(ix2),wa(ix3))
+         go to 110
+  102    if (ip .ne. 2) go to 104
+         if (na .ne. 0) go to 103
+         call sradf2 (ido,l1,c,ch,wa(iw))
+         go to 110
+  103    call sradf2 (ido,l1,ch,c,wa(iw))
+         go to 110
+  104    if (ip .ne. 3) go to 106
+         ix2 = iw+ido
+         if (na .ne. 0) go to 105
+         call sradf3 (ido,l1,c,ch,wa(iw),wa(ix2))
+         go to 110
+  105    call sradf3 (ido,l1,ch,c,wa(iw),wa(ix2))
+         go to 110
+  106    if (ip .ne. 5) go to 108
+         ix2 = iw+ido
+         ix3 = ix2+ido
+         ix4 = ix3+ido
+         if (na .ne. 0) go to 107
+         call sradf5 (ido,l1,c,ch,wa(iw),wa(ix2),wa(ix3),wa(ix4))
+         go to 110
+  107    call sradf5 (ido,l1,ch,c,wa(iw),wa(ix2),wa(ix3),wa(ix4))
+         go to 110
+  108    if (ido .eq. 1) na = 1-na
+         if (na .ne. 0) go to 109
+         call sradfg (ido,ip,l1,idl1,c,c,c,ch,ch,wa(iw))
+         na = 1
+         go to 110
+  109    call sradfg (ido,ip,l1,idl1,ch,ch,ch,c,c,wa(iw))
+         na = 0
+  110    l2 = l1
+  111 continue
+      if (na .eq. 1) return
+      do 112 i=1,n
+         c(i) = ch(i)
+  112 continue
+      return
+      end
diff --git a/src/fft/pfft1.0/fftpack/srfti1.F b/src/fft/pfft1.0/fftpack/srfti1.F
new file mode 100644
index 00000000000..08f663908ad
--- /dev/null
+++ b/src/fft/pfft1.0/fftpack/srfti1.F
@@ -0,0 +1,62 @@
+#if defined(XLF14) || defined(XLFLINUX)
+@PROCESS OPT(0) STRICT(ALL)
+#endif
+      subroutine srfti1 (n,wa,ifac)
+      IMPLICIT REAL(A-H), INTEGER(I-N), REAL(O-Z)
+      dimension       wa(*)      ,ifac(*)    ,ntryh(4)
+      data ntryh(1),ntryh(2),ntryh(3),ntryh(4)/4,2,3,5/
+
+      nl = n
+      nf = 0
+      j = 0
+  101 j = j+1
+      if (j-4) 102,102,103
+  102 ntry = ntryh(j)
+      go to 104
+  103 ntry = ntry+2
+  104 nq = nl/ntry
+      nr = nl-ntry*nq
+      if (nr) 101,105,101
+  105 nf = nf+1
+      ifac(nf+2) = ntry
+      nl = nq
+      if (ntry .ne. 2) go to 107
+      if (nf .eq. 1) go to 107
+      do 106 i=2,nf
+         ib = nf-i+2
+         ifac(ib+2) = ifac(ib+1)
+  106 continue
+      ifac(3) = 2
+  107 if (nl .ne. 1) go to 104
+      ifac(1) = n
+      ifac(2) = nf
+      tpi = 6.28318530717959
+      argh = tpi/float(n)
+      is = 0
+      nfm1 = nf-1
+      l1 = 1
+      if (nfm1 .eq. 0) return
+      do 110 k1=1,nfm1
+         ip = ifac(k1+2)
+         ld = 0
+         l2 = l1*ip
+         ido = n/l2
+         ipm = ip-1
+         do 109 j=1,ipm
+            ld = ld+l1
+            i = is
+            argld = float(ld)*argh
+            fi = 0.
+            do 108 ii=3,ido,2
+               i = i+2
+               fi = fi+1.0
+               arg = fi*argld
+               wa(i-1) = cos(arg)
+               wa(i)   = sin(arg)
+  108       continue
+            is = is+ido
+  109    continue
+         l1 = l2
+  110 continue
+      return
+      end
diff --git a/src/geom/geom_hnd.F b/src/geom/geom_hnd.F
index 89fb1e6b83f..088c019b432 100644
--- a/src/geom/geom_hnd.F
+++ b/src/geom/geom_hnd.F
@@ -4777,10 +4777,11 @@ SUBROUTINE HND_GIVDIA(A,VEC,EIG,IA,N,NDIM,
       R1=R12+TEMP
       R2=R12-TEMP
       DIF=  ABS(A2-R1)-  ABS(A2-R2)
-      IF(DIF.LT.ZERO) GO TO 420
-      SHIFT=R2
-      GO TO 310
-  420 SHIFT=R1
+      IF(DIF.ge.ZERO) then
+         SHIFT=R2
+      else
+         SHIFT=R1
+      endif
       GO TO 310
   430 EIG(1)=GAMMA(1)+SUM
       DO 440 J=1,N
diff --git a/src/hessian/analytic/onedd_cont.F b/src/hessian/analytic/onedd_cont.F
index e474c2900b9..ef469af4ac3 100644
--- a/src/hessian/analytic/onedd_cont.F
+++ b/src/hessian/analytic/onedd_cont.F
@@ -147,7 +147,7 @@ subroutine onedd_cont(rtdb)
       call oned_calc(n3xyz,g_rhs,dbl_mb(k_buf),
      *  max1e,dbl_mb(k_scr),mscratch_1e,.false.,
 !     *  max1e,dbl_mb(k_scr),mscratch_1e,skelsym,
-     *  doS,doT,doV,geom,basis,ncent)
+     *  doS,doT,doV,geom,basis,ncent,1)
       if (ndens.gt.1) then     ! UHF case
         alo(1) = 1
         ahi(1) = n3xyz
diff --git a/src/inp/inp.F b/src/inp/inp.F
index 6f7e1b95942..599c74e5c4b 100644
--- a/src/inp/inp.F
+++ b/src/inp/inp.F
@@ -15,7 +15,7 @@ block data inp_data
       data errmsg  /' '/
       data input_line /0/
       data xblnk /' '/
-#if defined(SGITFP) || defined(SGI_N32) || defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4)
+#if defined(SGITFP) || defined(SGI_N32) || defined(CRAY) || defined(HPUX) || defined(WIN32) || defined(PSCALE) || defined(__FLANG) || ( __GNUC__ >= 4) || defined(FUJITSU)
       data xtab  /'	'/      ! Tab ... no backslash necessary
 #elif (defined(LINUX) || defined(MACX)) && !defined(PGLINUX) && !defined(XLFLINUX) &&!( __GNUC__ >= 4)
       data xtab  /9/            ! Tab ... g77 has trouble with escape sequence
diff --git a/src/input/memory_def.F b/src/input/memory_def.F
index e793d47865b..c1a45d133c9 100644
--- a/src/input/memory_def.F
+++ b/src/input/memory_def.F
@@ -69,7 +69,8 @@ Subroutine Memory_defaults(Total, TSource, Heap, HSource,
 #ifdef DFLT_TOT_MEM
       Parameter (Total_Dflt = DFLT_TOT_MEM )   ! from compile flag
 #else
-      Parameter ( Total_Dflt = 52428800) ! 400 on 512 MB (per core)
+cold      Parameter ( Total_Dflt = 52428800) ! 400 on 512 MB (per core)
+      Parameter ( Total_Dflt = 104857600) ! 800 mb out of 1024 MB (per core)
 #endif
 C
 C     Fraction of total memory which goes into each memory category
diff --git a/src/lapack/GNUmakefile b/src/lapack/GNUmakefile
index 0bbda8596fa..a92acdaa87f 100644
--- a/src/lapack/GNUmakefile
+++ b/src/lapack/GNUmakefile
@@ -52,7 +52,7 @@ OBJ_OPTIMIZE = dbdsqr.o      dgebd2.o      dgebrd.o       dgelq2.o     \
                dorml2.o      dormlq.o      dormqr.o       dpotf2.o     \
                dpotrf.o      dpotri.o      dspcon.o       dsprfs.o     \
                dspsvx.o      dsptrf.o      dsptrs.o       dsteqr.o     \
-               dsterf.o      dsyev.o       dsygs2.o       dsygst.o     \
+               dsterf.o      dsyev.o       dsygs2.o       dsygst.o     dsysv.o \
                dsygv.o       dsytd2.o      dsytrd.o       dtrexc.o dtrtri.o     \
                dlasq1.o      dlasq2.o      dlasq3.o       dlasq5.o     \
                dlasq4.o      dlasq6.o      dposv.o        dtrtrs.o     \
diff --git a/src/lapack/double/dsysv.f b/src/lapack/double/dsysv.f
new file mode 100644
index 00000000000..5b3d1251732
--- /dev/null
+++ b/src/lapack/double/dsysv.f
@@ -0,0 +1,2859 @@
+*> \brief <b> DSYSV computes the solution to system of linear equations A * X = B for SY matrices</b>
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DSYSV + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dsysv.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dsysv.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dsysv.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DSYSV( UPLO, N, NRHS, A, LDA, IPIV, B, LDB, WORK,
+*                         LWORK, INFO )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          UPLO
+*       INTEGER            INFO, LDA, LDB, LWORK, N, NRHS
+*       ..
+*       .. Array Arguments ..
+*       INTEGER            IPIV( * )
+*       DOUBLE PRECISION   A( LDA, * ), B( LDB, * ), WORK( * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DSYSV computes the solution to a real system of linear equations
+*>    A * X = B,
+*> where A is an N-by-N symmetric matrix and X and B are N-by-NRHS
+*> matrices.
+*>
+*> The diagonal pivoting method is used to factor A as
+*>    A = U * D * U**T,  if UPLO = 'U', or
+*>    A = L * D * L**T,  if UPLO = 'L',
+*> where U (or L) is a product of permutation and unit upper (lower)
+*> triangular matrices, and D is symmetric and block diagonal with
+*> 1-by-1 and 2-by-2 diagonal blocks.  The factored form of A is then
+*> used to solve the system of equations A * X = B.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          = 'U':  Upper triangle of A is stored;
+*>          = 'L':  Lower triangle of A is stored.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The number of linear equations, i.e., the order of the
+*>          matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in] NRHS
+*> \verbatim
+*>          NRHS is INTEGER
+*>          The number of right hand sides, i.e., the number of columns
+*>          of the matrix B.  NRHS >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is DOUBLE PRECISION array, dimension (LDA,N)
+*>          On entry, the symmetric matrix A.  If UPLO = 'U', the leading
+*>          N-by-N upper triangular part of A contains the upper
+*>          triangular part of the matrix A, and the strictly lower
+*>          triangular part of A is not referenced.  If UPLO = 'L', the
+*>          leading N-by-N lower triangular part of A contains the lower
+*>          triangular part of the matrix A, and the strictly upper
+*>          triangular part of A is not referenced.
+*>
+*>          On exit, if INFO = 0, the block diagonal matrix D and the
+*>          multipliers used to obtain the factor U or L from the
+*>          factorization A = U*D*U**T or A = L*D*L**T as computed by
+*>          DSYTRF.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] IPIV
+*> \verbatim
+*>          IPIV is INTEGER array, dimension (N)
+*>          Details of the interchanges and the block structure of D, as
+*>          determined by DSYTRF.  If IPIV(k) > 0, then rows and columns
+*>          k and IPIV(k) were interchanged, and D(k,k) is a 1-by-1
+*>          diagonal block.  If UPLO = 'U' and IPIV(k) = IPIV(k-1) < 0,
+*>          then rows and columns k-1 and -IPIV(k) were interchanged and
+*>          D(k-1:k,k-1:k) is a 2-by-2 diagonal block.  If UPLO = 'L' and
+*>          IPIV(k) = IPIV(k+1) < 0, then rows and columns k+1 and
+*>          -IPIV(k) were interchanged and D(k:k+1,k:k+1) is a 2-by-2
+*>          diagonal block.
+*> \endverbatim
+*>
+*> \param[in,out] B
+*> \verbatim
+*>          B is DOUBLE PRECISION array, dimension (LDB,NRHS)
+*>          On entry, the N-by-NRHS right hand side matrix B.
+*>          On exit, if INFO = 0, the N-by-NRHS solution matrix X.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*>          LDB is INTEGER
+*>          The leading dimension of the array B.  LDB >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK))
+*>          On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*>          LWORK is INTEGER
+*>          The length of WORK.  LWORK >= 1, and for best performance
+*>          LWORK >= max(1,N*NB), where NB is the optimal blocksize for
+*>          DSYTRF.
+*>          for LWORK < N, TRS will be done with Level BLAS 2
+*>          for LWORK >= N, TRS will be done with Level BLAS 3
+*>
+*>          If LWORK = -1, then a workspace query is assumed; the routine
+*>          only calculates the optimal size of the WORK array, returns
+*>          this value as the first entry of the WORK array, and no error
+*>          message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0: successful exit
+*>          < 0: if INFO = -i, the i-th argument had an illegal value
+*>          > 0: if INFO = i, D(i,i) is exactly zero.  The factorization
+*>               has been completed, but the block diagonal matrix D is
+*>               exactly singular, so the solution could not be computed.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup doubleSYsolve
+*
+*  =====================================================================
+      SUBROUTINE DSYSV( UPLO, N, NRHS, A, LDA, IPIV, B, LDB, WORK,
+     $                  LWORK, INFO )
+*
+*  -- LAPACK driver routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          UPLO
+      INTEGER            INFO, LDA, LDB, LWORK, N, NRHS
+*     ..
+*     .. Array Arguments ..
+      INTEGER            IPIV( * )
+      DOUBLE PRECISION   A( LDA, * ), B( LDB, * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Local Scalars ..
+      LOGICAL            LQUERY
+      INTEGER            LWKOPT
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      EXTERNAL           LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA, DSYTRF, DSYTRS, DSYTRS2
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+      LQUERY = ( LWORK.EQ.-1 )
+      IF( .NOT.LSAME( UPLO, 'U' ) .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( NRHS.LT.0 ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -5
+      ELSE IF( LDB.LT.MAX( 1, N ) ) THEN
+         INFO = -8
+      ELSE IF( LWORK.LT.1 .AND. .NOT.LQUERY ) THEN
+         INFO = -10
+      END IF
+*
+      IF( INFO.EQ.0 ) THEN
+         IF( N.EQ.0 ) THEN
+            LWKOPT = 1
+         ELSE
+            CALL DSYTRF( UPLO, N, A, LDA, IPIV, WORK, -1, INFO )
+            LWKOPT = WORK(1)
+         END IF
+         WORK( 1 ) = LWKOPT
+      END IF
+*
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'DSYSV ', -INFO )
+         RETURN
+      ELSE IF( LQUERY ) THEN
+         RETURN
+      END IF
+*
+*     Compute the factorization A = U*D*U**T or A = L*D*L**T.
+*
+      CALL DSYTRF( UPLO, N, A, LDA, IPIV, WORK, LWORK, INFO )
+      IF( INFO.EQ.0 ) THEN
+*
+*        Solve the system A*X = B, overwriting B with X.
+*
+         IF ( LWORK.LT.N ) THEN
+*
+*        Solve with TRS ( Use Level BLAS 2)
+*
+            CALL DSYTRS( UPLO, N, NRHS, A, LDA, IPIV, B, LDB, INFO )
+*
+         ELSE
+*
+*        Solve with TRS2 ( Use Level BLAS 3)
+*
+            CALL DSYTRS2( UPLO,N,NRHS,A,LDA,IPIV,B,LDB,WORK,INFO )
+*
+         END IF
+*
+      END IF
+*
+      WORK( 1 ) = LWKOPT
+*
+      RETURN
+*
+*     End of DSYSV
+*
+      END
+
+*> \brief \b DSYTRS
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DSYTRS + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dsytrs.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dsytrs.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dsytrs.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DSYTRS( UPLO, N, NRHS, A, LDA, IPIV, B, LDB, INFO )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          UPLO
+*       INTEGER            INFO, LDA, LDB, N, NRHS
+*       ..
+*       .. Array Arguments ..
+*       INTEGER            IPIV( * )
+*       DOUBLE PRECISION   A( LDA, * ), B( LDB, * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DSYTRS solves a system of linear equations A*X = B with a real
+*> symmetric matrix A using the factorization A = U*D*U**T or
+*> A = L*D*L**T computed by DSYTRF.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          Specifies whether the details of the factorization are stored
+*>          as an upper or lower triangular matrix.
+*>          = 'U':  Upper triangular, form is A = U*D*U**T;
+*>          = 'L':  Lower triangular, form is A = L*D*L**T.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in] NRHS
+*> \verbatim
+*>          NRHS is INTEGER
+*>          The number of right hand sides, i.e., the number of columns
+*>          of the matrix B.  NRHS >= 0.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*>          A is DOUBLE PRECISION array, dimension (LDA,N)
+*>          The block diagonal matrix D and the multipliers used to
+*>          obtain the factor U or L as computed by DSYTRF.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in] IPIV
+*> \verbatim
+*>          IPIV is INTEGER array, dimension (N)
+*>          Details of the interchanges and the block structure of D
+*>          as determined by DSYTRF.
+*> \endverbatim
+*>
+*> \param[in,out] B
+*> \verbatim
+*>          B is DOUBLE PRECISION array, dimension (LDB,NRHS)
+*>          On entry, the right hand side matrix B.
+*>          On exit, the solution matrix X.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*>          LDB is INTEGER
+*>          The leading dimension of the array B.  LDB >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup doubleSYcomputational
+*
+*  =====================================================================
+      SUBROUTINE DSYTRS( UPLO, N, NRHS, A, LDA, IPIV, B, LDB, INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          UPLO
+      INTEGER            INFO, LDA, LDB, N, NRHS
+*     ..
+*     .. Array Arguments ..
+      INTEGER            IPIV( * )
+      DOUBLE PRECISION   A( LDA, * ), B( LDB, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ONE
+      PARAMETER          ( ONE = 1.0D+0 )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            UPPER
+      INTEGER            J, K, KP
+      DOUBLE PRECISION   AK, AKM1, AKM1K, BK, BKM1, DENOM
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      EXTERNAL           LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DGEMV, DGER, DSCAL, DSWAP, XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. Executable Statements ..
+*
+      INFO = 0
+      UPPER = LSAME( UPLO, 'U' )
+      IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( NRHS.LT.0 ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -5
+      ELSE IF( LDB.LT.MAX( 1, N ) ) THEN
+         INFO = -8
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'DSYTRS', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 .OR. NRHS.EQ.0 )
+     $   RETURN
+*
+      IF( UPPER ) THEN
+*
+*        Solve A*X = B, where A = U*D*U**T.
+*
+*        First solve U*D*X = B, overwriting B with X.
+*
+*        K is the main loop index, decreasing from N to 1 in steps of
+*        1 or 2, depending on the size of the diagonal blocks.
+*
+         K = N
+   10    CONTINUE
+*
+*        If K < 1, exit from loop.
+*
+         IF( K.LT.1 )
+     $      GO TO 30
+*
+         IF( IPIV( K ).GT.0 ) THEN
+*
+*           1 x 1 diagonal block
+*
+*           Interchange rows K and IPIV(K).
+*
+            KP = IPIV( K )
+            IF( KP.NE.K )
+     $         CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB )
+*
+*           Multiply by inv(U(K)), where U(K) is the transformation
+*           stored in column K of A.
+*
+            CALL DGER( K-1, NRHS, -ONE, A( 1, K ), 1, B( K, 1 ), LDB,
+     $                 B( 1, 1 ), LDB )
+*
+*           Multiply by the inverse of the diagonal block.
+*
+            CALL DSCAL( NRHS, ONE / A( K, K ), B( K, 1 ), LDB )
+            K = K - 1
+         ELSE
+*
+*           2 x 2 diagonal block
+*
+*           Interchange rows K-1 and -IPIV(K).
+*
+            KP = -IPIV( K )
+            IF( KP.NE.K-1 )
+     $         CALL DSWAP( NRHS, B( K-1, 1 ), LDB, B( KP, 1 ), LDB )
+*
+*           Multiply by inv(U(K)), where U(K) is the transformation
+*           stored in columns K-1 and K of A.
+*
+            CALL DGER( K-2, NRHS, -ONE, A( 1, K ), 1, B( K, 1 ), LDB,
+     $                 B( 1, 1 ), LDB )
+            CALL DGER( K-2, NRHS, -ONE, A( 1, K-1 ), 1, B( K-1, 1 ),
+     $                 LDB, B( 1, 1 ), LDB )
+*
+*           Multiply by the inverse of the diagonal block.
+*
+            AKM1K = A( K-1, K )
+            AKM1 = A( K-1, K-1 ) / AKM1K
+            AK = A( K, K ) / AKM1K
+            DENOM = AKM1*AK - ONE
+            DO 20 J = 1, NRHS
+               BKM1 = B( K-1, J ) / AKM1K
+               BK = B( K, J ) / AKM1K
+               B( K-1, J ) = ( AK*BKM1-BK ) / DENOM
+               B( K, J ) = ( AKM1*BK-BKM1 ) / DENOM
+   20       CONTINUE
+            K = K - 2
+         END IF
+*
+         GO TO 10
+   30    CONTINUE
+*
+*        Next solve U**T *X = B, overwriting B with X.
+*
+*        K is the main loop index, increasing from 1 to N in steps of
+*        1 or 2, depending on the size of the diagonal blocks.
+*
+         K = 1
+   40    CONTINUE
+*
+*        If K > N, exit from loop.
+*
+         IF( K.GT.N )
+     $      GO TO 50
+*
+         IF( IPIV( K ).GT.0 ) THEN
+*
+*           1 x 1 diagonal block
+*
+*           Multiply by inv(U**T(K)), where U(K) is the transformation
+*           stored in column K of A.
+*
+            CALL DGEMV( 'Transpose', K-1, NRHS, -ONE, B, LDB, A( 1, K ),
+     $                  1, ONE, B( K, 1 ), LDB )
+*
+*           Interchange rows K and IPIV(K).
+*
+            KP = IPIV( K )
+            IF( KP.NE.K )
+     $         CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB )
+            K = K + 1
+         ELSE
+*
+*           2 x 2 diagonal block
+*
+*           Multiply by inv(U**T(K+1)), where U(K+1) is the transformation
+*           stored in columns K and K+1 of A.
+*
+            CALL DGEMV( 'Transpose', K-1, NRHS, -ONE, B, LDB, A( 1, K ),
+     $                  1, ONE, B( K, 1 ), LDB )
+            CALL DGEMV( 'Transpose', K-1, NRHS, -ONE, B, LDB,
+     $                  A( 1, K+1 ), 1, ONE, B( K+1, 1 ), LDB )
+*
+*           Interchange rows K and -IPIV(K).
+*
+            KP = -IPIV( K )
+            IF( KP.NE.K )
+     $         CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB )
+            K = K + 2
+         END IF
+*
+         GO TO 40
+   50    CONTINUE
+*
+      ELSE
+*
+*        Solve A*X = B, where A = L*D*L**T.
+*
+*        First solve L*D*X = B, overwriting B with X.
+*
+*        K is the main loop index, increasing from 1 to N in steps of
+*        1 or 2, depending on the size of the diagonal blocks.
+*
+         K = 1
+   60    CONTINUE
+*
+*        If K > N, exit from loop.
+*
+         IF( K.GT.N )
+     $      GO TO 80
+*
+         IF( IPIV( K ).GT.0 ) THEN
+*
+*           1 x 1 diagonal block
+*
+*           Interchange rows K and IPIV(K).
+*
+            KP = IPIV( K )
+            IF( KP.NE.K )
+     $         CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB )
+*
+*           Multiply by inv(L(K)), where L(K) is the transformation
+*           stored in column K of A.
+*
+            IF( K.LT.N )
+     $         CALL DGER( N-K, NRHS, -ONE, A( K+1, K ), 1, B( K, 1 ),
+     $                    LDB, B( K+1, 1 ), LDB )
+*
+*           Multiply by the inverse of the diagonal block.
+*
+            CALL DSCAL( NRHS, ONE / A( K, K ), B( K, 1 ), LDB )
+            K = K + 1
+         ELSE
+*
+*           2 x 2 diagonal block
+*
+*           Interchange rows K+1 and -IPIV(K).
+*
+            KP = -IPIV( K )
+            IF( KP.NE.K+1 )
+     $         CALL DSWAP( NRHS, B( K+1, 1 ), LDB, B( KP, 1 ), LDB )
+*
+*           Multiply by inv(L(K)), where L(K) is the transformation
+*           stored in columns K and K+1 of A.
+*
+            IF( K.LT.N-1 ) THEN
+               CALL DGER( N-K-1, NRHS, -ONE, A( K+2, K ), 1, B( K, 1 ),
+     $                    LDB, B( K+2, 1 ), LDB )
+               CALL DGER( N-K-1, NRHS, -ONE, A( K+2, K+1 ), 1,
+     $                    B( K+1, 1 ), LDB, B( K+2, 1 ), LDB )
+            END IF
+*
+*           Multiply by the inverse of the diagonal block.
+*
+            AKM1K = A( K+1, K )
+            AKM1 = A( K, K ) / AKM1K
+            AK = A( K+1, K+1 ) / AKM1K
+            DENOM = AKM1*AK - ONE
+            DO 70 J = 1, NRHS
+               BKM1 = B( K, J ) / AKM1K
+               BK = B( K+1, J ) / AKM1K
+               B( K, J ) = ( AK*BKM1-BK ) / DENOM
+               B( K+1, J ) = ( AKM1*BK-BKM1 ) / DENOM
+   70       CONTINUE
+            K = K + 2
+         END IF
+*
+         GO TO 60
+   80    CONTINUE
+*
+*        Next solve L**T *X = B, overwriting B with X.
+*
+*        K is the main loop index, decreasing from N to 1 in steps of
+*        1 or 2, depending on the size of the diagonal blocks.
+*
+         K = N
+   90    CONTINUE
+*
+*        If K < 1, exit from loop.
+*
+         IF( K.LT.1 )
+     $      GO TO 100
+*
+         IF( IPIV( K ).GT.0 ) THEN
+*
+*           1 x 1 diagonal block
+*
+*           Multiply by inv(L**T(K)), where L(K) is the transformation
+*           stored in column K of A.
+*
+            IF( K.LT.N )
+     $         CALL DGEMV( 'Transpose', N-K, NRHS, -ONE, B( K+1, 1 ),
+     $                     LDB, A( K+1, K ), 1, ONE, B( K, 1 ), LDB )
+*
+*           Interchange rows K and IPIV(K).
+*
+            KP = IPIV( K )
+            IF( KP.NE.K )
+     $         CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB )
+            K = K - 1
+         ELSE
+*
+*           2 x 2 diagonal block
+*
+*           Multiply by inv(L**T(K-1)), where L(K-1) is the transformation
+*           stored in columns K-1 and K of A.
+*
+            IF( K.LT.N ) THEN
+               CALL DGEMV( 'Transpose', N-K, NRHS, -ONE, B( K+1, 1 ),
+     $                     LDB, A( K+1, K ), 1, ONE, B( K, 1 ), LDB )
+               CALL DGEMV( 'Transpose', N-K, NRHS, -ONE, B( K+1, 1 ),
+     $                     LDB, A( K+1, K-1 ), 1, ONE, B( K-1, 1 ),
+     $                     LDB )
+            END IF
+*
+*           Interchange rows K and -IPIV(K).
+*
+            KP = -IPIV( K )
+            IF( KP.NE.K )
+     $         CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB )
+            K = K - 2
+         END IF
+*
+         GO TO 90
+  100    CONTINUE
+      END IF
+*
+      RETURN
+*
+*     End of DSYTRS
+*
+      END
+*> \brief \b DSYTRS2
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DSYTRS2 + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dsytrs2.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dsytrs2.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dsytrs2.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DSYTRS2( UPLO, N, NRHS, A, LDA, IPIV, B, LDB,
+*                           WORK, INFO )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          UPLO
+*       INTEGER            INFO, LDA, LDB, N, NRHS
+*       ..
+*       .. Array Arguments ..
+*       INTEGER            IPIV( * )
+*       DOUBLE PRECISION   A( LDA, * ), B( LDB, * ), WORK( * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DSYTRS2 solves a system of linear equations A*X = B with a real
+*> symmetric matrix A using the factorization A = U*D*U**T or
+*> A = L*D*L**T computed by DSYTRF and converted by DSYCONV.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          Specifies whether the details of the factorization are stored
+*>          as an upper or lower triangular matrix.
+*>          = 'U':  Upper triangular, form is A = U*D*U**T;
+*>          = 'L':  Lower triangular, form is A = L*D*L**T.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in] NRHS
+*> \verbatim
+*>          NRHS is INTEGER
+*>          The number of right hand sides, i.e., the number of columns
+*>          of the matrix B.  NRHS >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is DOUBLE PRECISION array, dimension (LDA,N)
+*>          The block diagonal matrix D and the multipliers used to
+*>          obtain the factor U or L as computed by DSYTRF.
+*>          Note that A is input / output. This might be counter-intuitive,
+*>          and one may think that A is input only. A is input / output. This
+*>          is because, at the start of the subroutine, we permute A in a
+*>          "better" form and then we permute A back to its original form at
+*>          the end.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in] IPIV
+*> \verbatim
+*>          IPIV is INTEGER array, dimension (N)
+*>          Details of the interchanges and the block structure of D
+*>          as determined by DSYTRF.
+*> \endverbatim
+*>
+*> \param[in,out] B
+*> \verbatim
+*>          B is DOUBLE PRECISION array, dimension (LDB,NRHS)
+*>          On entry, the right hand side matrix B.
+*>          On exit, the solution matrix X.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*>          LDB is INTEGER
+*>          The leading dimension of the array B.  LDB >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*>          WORK is DOUBLE PRECISION array, dimension (N)
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup doubleSYcomputational
+*
+*  =====================================================================
+      SUBROUTINE DSYTRS2( UPLO, N, NRHS, A, LDA, IPIV, B, LDB,
+     $                    WORK, INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          UPLO
+      INTEGER            INFO, LDA, LDB, N, NRHS
+*     ..
+*     .. Array Arguments ..
+      INTEGER            IPIV( * )
+      DOUBLE PRECISION   A( LDA, * ), B( LDB, * ), WORK( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ONE
+      PARAMETER          ( ONE = 1.0D+0 )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            UPPER
+      INTEGER            I, IINFO, J, K, KP
+      DOUBLE PRECISION   AK, AKM1, AKM1K, BK, BKM1, DENOM
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      EXTERNAL           LSAME
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DSCAL, DSYCONV, DSWAP, DTRSM, XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          MAX
+*     ..
+*     .. Executable Statements ..
+*
+      INFO = 0
+      UPPER = LSAME( UPLO, 'U' )
+      IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( NRHS.LT.0 ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -5
+      ELSE IF( LDB.LT.MAX( 1, N ) ) THEN
+         INFO = -8
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'DSYTRS2', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 .OR. NRHS.EQ.0 )
+     $   RETURN
+*
+*     Convert A
+*
+      CALL DSYCONV( UPLO, 'C', N, A, LDA, IPIV, WORK, IINFO )
+*
+      IF( UPPER ) THEN
+*
+*        Solve A*X = B, where A = U*D*U**T.
+*
+*       P**T * B
+        K=N
+        DO WHILE ( K .GE. 1 )
+         IF( IPIV( K ).GT.0 ) THEN
+*           1 x 1 diagonal block
+*           Interchange rows K and IPIV(K).
+            KP = IPIV( K )
+            IF( KP.NE.K )
+     $         CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB )
+            K=K-1
+         ELSE
+*           2 x 2 diagonal block
+*           Interchange rows K-1 and -IPIV(K).
+            KP = -IPIV( K )
+            IF( KP.EQ.-IPIV( K-1 ) )
+     $         CALL DSWAP( NRHS, B( K-1, 1 ), LDB, B( KP, 1 ), LDB )
+            K=K-2
+         END IF
+        END DO
+*
+*  Compute (U \P**T * B) -> B    [ (U \P**T * B) ]
+*
+        CALL DTRSM('L','U','N','U',N,NRHS,ONE,A,LDA,B,LDB)
+*
+*  Compute D \ B -> B   [ D \ (U \P**T * B) ]
+*
+         I=N
+         DO WHILE ( I .GE. 1 )
+            IF( IPIV(I) .GT. 0 ) THEN
+              CALL DSCAL( NRHS, ONE / A( I, I ), B( I, 1 ), LDB )
+            ELSEIF ( I .GT. 1) THEN
+               IF ( IPIV(I-1) .EQ. IPIV(I) ) THEN
+                  AKM1K = WORK(I)
+                  AKM1 = A( I-1, I-1 ) / AKM1K
+                  AK = A( I, I ) / AKM1K
+                  DENOM = AKM1*AK - ONE
+                  DO 15 J = 1, NRHS
+                     BKM1 = B( I-1, J ) / AKM1K
+                     BK = B( I, J ) / AKM1K
+                     B( I-1, J ) = ( AK*BKM1-BK ) / DENOM
+                     B( I, J ) = ( AKM1*BK-BKM1 ) / DENOM
+ 15              CONTINUE
+               I = I - 1
+               ENDIF
+            ENDIF
+            I = I - 1
+         END DO
+*
+*      Compute (U**T \ B) -> B   [ U**T \ (D \ (U \P**T * B) ) ]
+*
+         CALL DTRSM('L','U','T','U',N,NRHS,ONE,A,LDA,B,LDB)
+*
+*       P * B  [ P * (U**T \ (D \ (U \P**T * B) )) ]
+*
+        K=1
+        DO WHILE ( K .LE. N )
+         IF( IPIV( K ).GT.0 ) THEN
+*           1 x 1 diagonal block
+*           Interchange rows K and IPIV(K).
+            KP = IPIV( K )
+            IF( KP.NE.K )
+     $         CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB )
+            K=K+1
+         ELSE
+*           2 x 2 diagonal block
+*           Interchange rows K-1 and -IPIV(K).
+            KP = -IPIV( K )
+            IF( K .LT. N .AND. KP.EQ.-IPIV( K+1 ) )
+     $         CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB )
+            K=K+2
+         ENDIF
+        END DO
+*
+      ELSE
+*
+*        Solve A*X = B, where A = L*D*L**T.
+*
+*       P**T * B
+        K=1
+        DO WHILE ( K .LE. N )
+         IF( IPIV( K ).GT.0 ) THEN
+*           1 x 1 diagonal block
+*           Interchange rows K and IPIV(K).
+            KP = IPIV( K )
+            IF( KP.NE.K )
+     $         CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB )
+            K=K+1
+         ELSE
+*           2 x 2 diagonal block
+*           Interchange rows K and -IPIV(K+1).
+            KP = -IPIV( K+1 )
+            IF( KP.EQ.-IPIV( K ) )
+     $         CALL DSWAP( NRHS, B( K+1, 1 ), LDB, B( KP, 1 ), LDB )
+            K=K+2
+         ENDIF
+        END DO
+*
+*  Compute (L \P**T * B) -> B    [ (L \P**T * B) ]
+*
+        CALL DTRSM('L','L','N','U',N,NRHS,ONE,A,LDA,B,LDB)
+*
+*  Compute D \ B -> B   [ D \ (L \P**T * B) ]
+*
+         I=1
+         DO WHILE ( I .LE. N )
+            IF( IPIV(I) .GT. 0 ) THEN
+              CALL DSCAL( NRHS, ONE / A( I, I ), B( I, 1 ), LDB )
+            ELSE
+                  AKM1K = WORK(I)
+                  AKM1 = A( I, I ) / AKM1K
+                  AK = A( I+1, I+1 ) / AKM1K
+                  DENOM = AKM1*AK - ONE
+                  DO 25 J = 1, NRHS
+                     BKM1 = B( I, J ) / AKM1K
+                     BK = B( I+1, J ) / AKM1K
+                     B( I, J ) = ( AK*BKM1-BK ) / DENOM
+                     B( I+1, J ) = ( AKM1*BK-BKM1 ) / DENOM
+ 25              CONTINUE
+                  I = I + 1
+            ENDIF
+            I = I + 1
+         END DO
+*
+*  Compute (L**T \ B) -> B   [ L**T \ (D \ (L \P**T * B) ) ]
+*
+        CALL DTRSM('L','L','T','U',N,NRHS,ONE,A,LDA,B,LDB)
+*
+*       P * B  [ P * (L**T \ (D \ (L \P**T * B) )) ]
+*
+        K=N
+        DO WHILE ( K .GE. 1 )
+         IF( IPIV( K ).GT.0 ) THEN
+*           1 x 1 diagonal block
+*           Interchange rows K and IPIV(K).
+            KP = IPIV( K )
+            IF( KP.NE.K )
+     $         CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB )
+            K=K-1
+         ELSE
+*           2 x 2 diagonal block
+*           Interchange rows K-1 and -IPIV(K).
+            KP = -IPIV( K )
+            IF( K.GT.1 .AND. KP.EQ.-IPIV( K-1 ) )
+     $         CALL DSWAP( NRHS, B( K, 1 ), LDB, B( KP, 1 ), LDB )
+            K=K-2
+         ENDIF
+        END DO
+*
+      END IF
+*
+*     Revert A
+*
+      CALL DSYCONV( UPLO, 'R', N, A, LDA, IPIV, WORK, IINFO )
+*
+      RETURN
+*
+*     End of DSYTRS2
+*
+      END
+
+*> \brief \b DLASYF computes a partial factorization of a real symmetric matrix using the Bunch-Kaufman diagonal pivoting method.
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DLASYF + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dlasyf.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dlasyf.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dlasyf.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DLASYF( UPLO, N, NB, KB, A, LDA, IPIV, W, LDW, INFO )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          UPLO
+*       INTEGER            INFO, KB, LDA, LDW, N, NB
+*       ..
+*       .. Array Arguments ..
+*       INTEGER            IPIV( * )
+*       DOUBLE PRECISION   A( LDA, * ), W( LDW, * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DLASYF computes a partial factorization of a real symmetric matrix A
+*> using the Bunch-Kaufman diagonal pivoting method. The partial
+*> factorization has the form:
+*>
+*> A  =  ( I  U12 ) ( A11  0  ) (  I       0    )  if UPLO = 'U', or:
+*>       ( 0  U22 ) (  0   D  ) ( U12**T U22**T )
+*>
+*> A  =  ( L11  0 ) (  D   0  ) ( L11**T L21**T )  if UPLO = 'L'
+*>       ( L21  I ) (  0  A22 ) (  0       I    )
+*>
+*> where the order of D is at most NB. The actual order is returned in
+*> the argument KB, and is either NB or NB-1, or N if N <= NB.
+*>
+*> DLASYF is an auxiliary routine called by DSYTRF. It uses blocked code
+*> (calling Level 3 BLAS) to update the submatrix A11 (if UPLO = 'U') or
+*> A22 (if UPLO = 'L').
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          Specifies whether the upper or lower triangular part of the
+*>          symmetric matrix A is stored:
+*>          = 'U':  Upper triangular
+*>          = 'L':  Lower triangular
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in] NB
+*> \verbatim
+*>          NB is INTEGER
+*>          The maximum number of columns of the matrix A that should be
+*>          factored.  NB should be at least 2 to allow for 2-by-2 pivot
+*>          blocks.
+*> \endverbatim
+*>
+*> \param[out] KB
+*> \verbatim
+*>          KB is INTEGER
+*>          The number of columns of A that were actually factored.
+*>          KB is either NB-1 or NB, or N if N <= NB.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is DOUBLE PRECISION array, dimension (LDA,N)
+*>          On entry, the symmetric matrix A.  If UPLO = 'U', the leading
+*>          n-by-n upper triangular part of A contains the upper
+*>          triangular part of the matrix A, and the strictly lower
+*>          triangular part of A is not referenced.  If UPLO = 'L', the
+*>          leading n-by-n lower triangular part of A contains the lower
+*>          triangular part of the matrix A, and the strictly upper
+*>          triangular part of A is not referenced.
+*>          On exit, A contains details of the partial factorization.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] IPIV
+*> \verbatim
+*>          IPIV is INTEGER array, dimension (N)
+*>          Details of the interchanges and the block structure of D.
+*>
+*>          If UPLO = 'U':
+*>             Only the last KB elements of IPIV are set.
+*>
+*>             If IPIV(k) > 0, then rows and columns k and IPIV(k) were
+*>             interchanged and D(k,k) is a 1-by-1 diagonal block.
+*>
+*>             If IPIV(k) = IPIV(k-1) < 0, then rows and columns
+*>             k-1 and -IPIV(k) were interchanged and D(k-1:k,k-1:k)
+*>             is a 2-by-2 diagonal block.
+*>
+*>          If UPLO = 'L':
+*>             Only the first KB elements of IPIV are set.
+*>
+*>             If IPIV(k) > 0, then rows and columns k and IPIV(k) were
+*>             interchanged and D(k,k) is a 1-by-1 diagonal block.
+*>
+*>             If IPIV(k) = IPIV(k+1) < 0, then rows and columns
+*>             k+1 and -IPIV(k) were interchanged and D(k:k+1,k:k+1)
+*>             is a 2-by-2 diagonal block.
+*> \endverbatim
+*>
+*> \param[out] W
+*> \verbatim
+*>          W is DOUBLE PRECISION array, dimension (LDW,NB)
+*> \endverbatim
+*>
+*> \param[in] LDW
+*> \verbatim
+*>          LDW is INTEGER
+*>          The leading dimension of the array W.  LDW >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0: successful exit
+*>          > 0: if INFO = k, D(k,k) is exactly zero.  The factorization
+*>               has been completed, but the block diagonal matrix D is
+*>               exactly singular.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup doubleSYcomputational
+*
+*> \par Contributors:
+*  ==================
+*>
+*> \verbatim
+*>
+*>  November 2013,  Igor Kozachenko,
+*>                  Computer Science Division,
+*>                  University of California, Berkeley
+*> \endverbatim
+*
+*  =====================================================================
+      SUBROUTINE DLASYF( UPLO, N, NB, KB, A, LDA, IPIV, W, LDW, INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          UPLO
+      INTEGER            INFO, KB, LDA, LDW, N, NB
+*     ..
+*     .. Array Arguments ..
+      INTEGER            IPIV( * )
+      DOUBLE PRECISION   A( LDA, * ), W( LDW, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ZERO, ONE
+      PARAMETER          ( ZERO = 0.0D+0, ONE = 1.0D+0 )
+      DOUBLE PRECISION   EIGHT, SEVTEN
+      PARAMETER          ( EIGHT = 8.0D+0, SEVTEN = 17.0D+0 )
+*     ..
+*     .. Local Scalars ..
+      INTEGER            IMAX, J, JB, JJ, JMAX, JP, K, KK, KKW, KP,
+     $                   KSTEP, KW
+      DOUBLE PRECISION   ABSAKK, ALPHA, COLMAX, D11, D21, D22, R1,
+     $                   ROWMAX, T
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      INTEGER            IDAMAX
+      EXTERNAL           LSAME, IDAMAX
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DCOPY, DGEMM, DGEMV, DSCAL, DSWAP
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          ABS, MAX, MIN, SQRT
+*     ..
+*     .. Executable Statements ..
+*
+      INFO = 0
+*
+*     Initialize ALPHA for use in choosing pivot block size.
+*
+      ALPHA = ( ONE+SQRT( SEVTEN ) ) / EIGHT
+*
+      IF( LSAME( UPLO, 'U' ) ) THEN
+*
+*        Factorize the trailing columns of A using the upper triangle
+*        of A and working backwards, and compute the matrix W = U12*D
+*        for use in updating A11
+*
+*        K is the main loop index, decreasing from N in steps of 1 or 2
+*
+*        KW is the column of W which corresponds to column K of A
+*
+         K = N
+   10    CONTINUE
+         KW = NB + K - N
+*
+*        Exit from loop
+*
+         IF( ( K.LE.N-NB+1 .AND. NB.LT.N ) .OR. K.LT.1 )
+     $      GO TO 30
+*
+*        Copy column K of A to column KW of W and update it
+*
+         CALL DCOPY( K, A( 1, K ), 1, W( 1, KW ), 1 )
+         IF( K.LT.N )
+     $      CALL DGEMV( 'No transpose', K, N-K, -ONE, A( 1, K+1 ), LDA,
+     $                  W( K, KW+1 ), LDW, ONE, W( 1, KW ), 1 )
+*
+         KSTEP = 1
+*
+*        Determine rows and columns to be interchanged and whether
+*        a 1-by-1 or 2-by-2 pivot block will be used
+*
+         ABSAKK = ABS( W( K, KW ) )
+*
+*        IMAX is the row-index of the largest off-diagonal element in
+*        column K, and COLMAX is its absolute value.
+*        Determine both COLMAX and IMAX.
+*
+         IF( K.GT.1 ) THEN
+            IMAX = IDAMAX( K-1, W( 1, KW ), 1 )
+            COLMAX = ABS( W( IMAX, KW ) )
+         ELSE
+            COLMAX = ZERO
+         END IF
+*
+         IF( MAX( ABSAKK, COLMAX ).EQ.ZERO ) THEN
+*
+*           Column K is zero or underflow: set INFO and continue
+*
+            IF( INFO.EQ.0 )
+     $         INFO = K
+            KP = K
+         ELSE
+            IF( ABSAKK.GE.ALPHA*COLMAX ) THEN
+*
+*              no interchange, use 1-by-1 pivot block
+*
+               KP = K
+            ELSE
+*
+*              Copy column IMAX to column KW-1 of W and update it
+*
+               CALL DCOPY( IMAX, A( 1, IMAX ), 1, W( 1, KW-1 ), 1 )
+               CALL DCOPY( K-IMAX, A( IMAX, IMAX+1 ), LDA,
+     $                     W( IMAX+1, KW-1 ), 1 )
+               IF( K.LT.N )
+     $            CALL DGEMV( 'No transpose', K, N-K, -ONE, A( 1, K+1 ),
+     $                        LDA, W( IMAX, KW+1 ), LDW, ONE,
+     $                        W( 1, KW-1 ), 1 )
+*
+*              JMAX is the column-index of the largest off-diagonal
+*              element in row IMAX, and ROWMAX is its absolute value
+*
+               JMAX = IMAX + IDAMAX( K-IMAX, W( IMAX+1, KW-1 ), 1 )
+               ROWMAX = ABS( W( JMAX, KW-1 ) )
+               IF( IMAX.GT.1 ) THEN
+                  JMAX = IDAMAX( IMAX-1, W( 1, KW-1 ), 1 )
+                  ROWMAX = MAX( ROWMAX, ABS( W( JMAX, KW-1 ) ) )
+               END IF
+*
+               IF( ABSAKK.GE.ALPHA*COLMAX*( COLMAX / ROWMAX ) ) THEN
+*
+*                 no interchange, use 1-by-1 pivot block
+*
+                  KP = K
+               ELSE IF( ABS( W( IMAX, KW-1 ) ).GE.ALPHA*ROWMAX ) THEN
+*
+*                 interchange rows and columns K and IMAX, use 1-by-1
+*                 pivot block
+*
+                  KP = IMAX
+*
+*                 copy column KW-1 of W to column KW of W
+*
+                  CALL DCOPY( K, W( 1, KW-1 ), 1, W( 1, KW ), 1 )
+               ELSE
+*
+*                 interchange rows and columns K-1 and IMAX, use 2-by-2
+*                 pivot block
+*
+                  KP = IMAX
+                  KSTEP = 2
+               END IF
+            END IF
+*
+*           ============================================================
+*
+*           KK is the column of A where pivoting step stopped
+*
+            KK = K - KSTEP + 1
+*
+*           KKW is the column of W which corresponds to column KK of A
+*
+            KKW = NB + KK - N
+*
+*           Interchange rows and columns KP and KK.
+*           Updated column KP is already stored in column KKW of W.
+*
+            IF( KP.NE.KK ) THEN
+*
+*              Copy non-updated column KK to column KP of submatrix A
+*              at step K. No need to copy element into column K
+*              (or K and K-1 for 2-by-2 pivot) of A, since these columns
+*              will be later overwritten.
+*
+               A( KP, KP ) = A( KK, KK )
+               CALL DCOPY( KK-1-KP, A( KP+1, KK ), 1, A( KP, KP+1 ),
+     $                     LDA )
+               IF( KP.GT.1 )
+     $            CALL DCOPY( KP-1, A( 1, KK ), 1, A( 1, KP ), 1 )
+*
+*              Interchange rows KK and KP in last K+1 to N columns of A
+*              (columns K (or K and K-1 for 2-by-2 pivot) of A will be
+*              later overwritten). Interchange rows KK and KP
+*              in last KKW to NB columns of W.
+*
+               IF( K.LT.N )
+     $            CALL DSWAP( N-K, A( KK, K+1 ), LDA, A( KP, K+1 ),
+     $                        LDA )
+               CALL DSWAP( N-KK+1, W( KK, KKW ), LDW, W( KP, KKW ),
+     $                     LDW )
+            END IF
+*
+            IF( KSTEP.EQ.1 ) THEN
+*
+*              1-by-1 pivot block D(k): column kw of W now holds
+*
+*              W(kw) = U(k)*D(k),
+*
+*              where U(k) is the k-th column of U
+*
+*              Store subdiag. elements of column U(k)
+*              and 1-by-1 block D(k) in column k of A.
+*              NOTE: Diagonal element U(k,k) is a UNIT element
+*              and not stored.
+*                 A(k,k) := D(k,k) = W(k,kw)
+*                 A(1:k-1,k) := U(1:k-1,k) = W(1:k-1,kw)/D(k,k)
+*
+               CALL DCOPY( K, W( 1, KW ), 1, A( 1, K ), 1 )
+               R1 = ONE / A( K, K )
+               CALL DSCAL( K-1, R1, A( 1, K ), 1 )
+*
+            ELSE
+*
+*              2-by-2 pivot block D(k): columns kw and kw-1 of W now hold
+*
+*              ( W(kw-1) W(kw) ) = ( U(k-1) U(k) )*D(k)
+*
+*              where U(k) and U(k-1) are the k-th and (k-1)-th columns
+*              of U
+*
+*              Store U(1:k-2,k-1) and U(1:k-2,k) and 2-by-2
+*              block D(k-1:k,k-1:k) in columns k-1 and k of A.
+*              NOTE: 2-by-2 diagonal block U(k-1:k,k-1:k) is a UNIT
+*              block and not stored.
+*                 A(k-1:k,k-1:k) := D(k-1:k,k-1:k) = W(k-1:k,kw-1:kw)
+*                 A(1:k-2,k-1:k) := U(1:k-2,k:k-1:k) =
+*                 = W(1:k-2,kw-1:kw) * ( D(k-1:k,k-1:k)**(-1) )
+*
+               IF( K.GT.2 ) THEN
+*
+*                 Compose the columns of the inverse of 2-by-2 pivot
+*                 block D in the following way to reduce the number
+*                 of FLOPS when we myltiply panel ( W(kw-1) W(kw) ) by
+*                 this inverse
+*
+*                 D**(-1) = ( d11 d21 )**(-1) =
+*                           ( d21 d22 )
+*
+*                 = 1/(d11*d22-d21**2) * ( ( d22 ) (-d21 ) ) =
+*                                        ( (-d21 ) ( d11 ) )
+*
+*                 = 1/d21 * 1/((d11/d21)*(d22/d21)-1) *
+*
+*                   * ( ( d22/d21 ) (      -1 ) ) =
+*                     ( (      -1 ) ( d11/d21 ) )
+*
+*                 = 1/d21 * 1/(D22*D11-1) * ( ( D11 ) (  -1 ) ) =
+*                                           ( ( -1  ) ( D22 ) )
+*
+*                 = 1/d21 * T * ( ( D11 ) (  -1 ) )
+*                               ( (  -1 ) ( D22 ) )
+*
+*                 = D21 * ( ( D11 ) (  -1 ) )
+*                         ( (  -1 ) ( D22 ) )
+*
+                  D21 = W( K-1, KW )
+                  D11 = W( K, KW ) / D21
+                  D22 = W( K-1, KW-1 ) / D21
+                  T = ONE / ( D11*D22-ONE )
+                  D21 = T / D21
+*
+*                 Update elements in columns A(k-1) and A(k) as
+*                 dot products of rows of ( W(kw-1) W(kw) ) and columns
+*                 of D**(-1)
+*
+                  DO 20 J = 1, K - 2
+                     A( J, K-1 ) = D21*( D11*W( J, KW-1 )-W( J, KW ) )
+                     A( J, K ) = D21*( D22*W( J, KW )-W( J, KW-1 ) )
+   20             CONTINUE
+               END IF
+*
+*              Copy D(k) to A
+*
+               A( K-1, K-1 ) = W( K-1, KW-1 )
+               A( K-1, K ) = W( K-1, KW )
+               A( K, K ) = W( K, KW )
+*
+            END IF
+*
+         END IF
+*
+*        Store details of the interchanges in IPIV
+*
+         IF( KSTEP.EQ.1 ) THEN
+            IPIV( K ) = KP
+         ELSE
+            IPIV( K ) = -KP
+            IPIV( K-1 ) = -KP
+         END IF
+*
+*        Decrease K and return to the start of the main loop
+*
+         K = K - KSTEP
+         GO TO 10
+*
+   30    CONTINUE
+*
+*        Update the upper triangle of A11 (= A(1:k,1:k)) as
+*
+*        A11 := A11 - U12*D*U12**T = A11 - U12*W**T
+*
+*        computing blocks of NB columns at a time
+*
+         DO 50 J = ( ( K-1 ) / NB )*NB + 1, 1, -NB
+            JB = MIN( NB, K-J+1 )
+*
+*           Update the upper triangle of the diagonal block
+*
+            DO 40 JJ = J, J + JB - 1
+               CALL DGEMV( 'No transpose', JJ-J+1, N-K, -ONE,
+     $                     A( J, K+1 ), LDA, W( JJ, KW+1 ), LDW, ONE,
+     $                     A( J, JJ ), 1 )
+   40       CONTINUE
+*
+*           Update the rectangular superdiagonal block
+*
+            CALL DGEMM( 'No transpose', 'Transpose', J-1, JB, N-K, -ONE,
+     $                  A( 1, K+1 ), LDA, W( J, KW+1 ), LDW, ONE,
+     $                  A( 1, J ), LDA )
+   50    CONTINUE
+*
+*        Put U12 in standard form by partially undoing the interchanges
+*        in columns k+1:n looping backwards from k+1 to n
+*
+         J = K + 1
+   60    CONTINUE
+*
+*           Undo the interchanges (if any) of rows JJ and JP at each
+*           step J
+*
+*           (Here, J is a diagonal index)
+            JJ = J
+            JP = IPIV( J )
+            IF( JP.LT.0 ) THEN
+               JP = -JP
+*              (Here, J is a diagonal index)
+               J = J + 1
+            END IF
+*           (NOTE: Here, J is used to determine row length. Length N-J+1
+*           of the rows to swap back doesn't include diagonal element)
+            J = J + 1
+            IF( JP.NE.JJ .AND. J.LE.N )
+     $         CALL DSWAP( N-J+1, A( JP, J ), LDA, A( JJ, J ), LDA )
+         IF( J.LT.N )
+     $      GO TO 60
+*
+*        Set KB to the number of columns factorized
+*
+         KB = N - K
+*
+      ELSE
+*
+*        Factorize the leading columns of A using the lower triangle
+*        of A and working forwards, and compute the matrix W = L21*D
+*        for use in updating A22
+*
+*        K is the main loop index, increasing from 1 in steps of 1 or 2
+*
+         K = 1
+   70    CONTINUE
+*
+*        Exit from loop
+*
+         IF( ( K.GE.NB .AND. NB.LT.N ) .OR. K.GT.N )
+     $      GO TO 90
+*
+*        Copy column K of A to column K of W and update it
+*
+         CALL DCOPY( N-K+1, A( K, K ), 1, W( K, K ), 1 )
+         CALL DGEMV( 'No transpose', N-K+1, K-1, -ONE, A( K, 1 ), LDA,
+     $               W( K, 1 ), LDW, ONE, W( K, K ), 1 )
+*
+         KSTEP = 1
+*
+*        Determine rows and columns to be interchanged and whether
+*        a 1-by-1 or 2-by-2 pivot block will be used
+*
+         ABSAKK = ABS( W( K, K ) )
+*
+*        IMAX is the row-index of the largest off-diagonal element in
+*        column K, and COLMAX is its absolute value.
+*        Determine both COLMAX and IMAX.
+*
+         IF( K.LT.N ) THEN
+            IMAX = K + IDAMAX( N-K, W( K+1, K ), 1 )
+            COLMAX = ABS( W( IMAX, K ) )
+         ELSE
+            COLMAX = ZERO
+         END IF
+*
+         IF( MAX( ABSAKK, COLMAX ).EQ.ZERO ) THEN
+*
+*           Column K is zero or underflow: set INFO and continue
+*
+            IF( INFO.EQ.0 )
+     $         INFO = K
+            KP = K
+         ELSE
+            IF( ABSAKK.GE.ALPHA*COLMAX ) THEN
+*
+*              no interchange, use 1-by-1 pivot block
+*
+               KP = K
+            ELSE
+*
+*              Copy column IMAX to column K+1 of W and update it
+*
+               CALL DCOPY( IMAX-K, A( IMAX, K ), LDA, W( K, K+1 ), 1 )
+               CALL DCOPY( N-IMAX+1, A( IMAX, IMAX ), 1, W( IMAX, K+1 ),
+     $                     1 )
+               CALL DGEMV( 'No transpose', N-K+1, K-1, -ONE, A( K, 1 ),
+     $                     LDA, W( IMAX, 1 ), LDW, ONE, W( K, K+1 ), 1 )
+*
+*              JMAX is the column-index of the largest off-diagonal
+*              element in row IMAX, and ROWMAX is its absolute value
+*
+               JMAX = K - 1 + IDAMAX( IMAX-K, W( K, K+1 ), 1 )
+               ROWMAX = ABS( W( JMAX, K+1 ) )
+               IF( IMAX.LT.N ) THEN
+                  JMAX = IMAX + IDAMAX( N-IMAX, W( IMAX+1, K+1 ), 1 )
+                  ROWMAX = MAX( ROWMAX, ABS( W( JMAX, K+1 ) ) )
+               END IF
+*
+               IF( ABSAKK.GE.ALPHA*COLMAX*( COLMAX / ROWMAX ) ) THEN
+*
+*                 no interchange, use 1-by-1 pivot block
+*
+                  KP = K
+               ELSE IF( ABS( W( IMAX, K+1 ) ).GE.ALPHA*ROWMAX ) THEN
+*
+*                 interchange rows and columns K and IMAX, use 1-by-1
+*                 pivot block
+*
+                  KP = IMAX
+*
+*                 copy column K+1 of W to column K of W
+*
+                  CALL DCOPY( N-K+1, W( K, K+1 ), 1, W( K, K ), 1 )
+               ELSE
+*
+*                 interchange rows and columns K+1 and IMAX, use 2-by-2
+*                 pivot block
+*
+                  KP = IMAX
+                  KSTEP = 2
+               END IF
+            END IF
+*
+*           ============================================================
+*
+*           KK is the column of A where pivoting step stopped
+*
+            KK = K + KSTEP - 1
+*
+*           Interchange rows and columns KP and KK.
+*           Updated column KP is already stored in column KK of W.
+*
+            IF( KP.NE.KK ) THEN
+*
+*              Copy non-updated column KK to column KP of submatrix A
+*              at step K. No need to copy element into column K
+*              (or K and K+1 for 2-by-2 pivot) of A, since these columns
+*              will be later overwritten.
+*
+               A( KP, KP ) = A( KK, KK )
+               CALL DCOPY( KP-KK-1, A( KK+1, KK ), 1, A( KP, KK+1 ),
+     $                     LDA )
+               IF( KP.LT.N )
+     $            CALL DCOPY( N-KP, A( KP+1, KK ), 1, A( KP+1, KP ), 1 )
+*
+*              Interchange rows KK and KP in first K-1 columns of A
+*              (columns K (or K and K+1 for 2-by-2 pivot) of A will be
+*              later overwritten). Interchange rows KK and KP
+*              in first KK columns of W.
+*
+               IF( K.GT.1 )
+     $            CALL DSWAP( K-1, A( KK, 1 ), LDA, A( KP, 1 ), LDA )
+               CALL DSWAP( KK, W( KK, 1 ), LDW, W( KP, 1 ), LDW )
+            END IF
+*
+            IF( KSTEP.EQ.1 ) THEN
+*
+*              1-by-1 pivot block D(k): column k of W now holds
+*
+*              W(k) = L(k)*D(k),
+*
+*              where L(k) is the k-th column of L
+*
+*              Store subdiag. elements of column L(k)
+*              and 1-by-1 block D(k) in column k of A.
+*              (NOTE: Diagonal element L(k,k) is a UNIT element
+*              and not stored)
+*                 A(k,k) := D(k,k) = W(k,k)
+*                 A(k+1:N,k) := L(k+1:N,k) = W(k+1:N,k)/D(k,k)
+*
+               CALL DCOPY( N-K+1, W( K, K ), 1, A( K, K ), 1 )
+               IF( K.LT.N ) THEN
+                  R1 = ONE / A( K, K )
+                  CALL DSCAL( N-K, R1, A( K+1, K ), 1 )
+               END IF
+*
+            ELSE
+*
+*              2-by-2 pivot block D(k): columns k and k+1 of W now hold
+*
+*              ( W(k) W(k+1) ) = ( L(k) L(k+1) )*D(k)
+*
+*              where L(k) and L(k+1) are the k-th and (k+1)-th columns
+*              of L
+*
+*              Store L(k+2:N,k) and L(k+2:N,k+1) and 2-by-2
+*              block D(k:k+1,k:k+1) in columns k and k+1 of A.
+*              (NOTE: 2-by-2 diagonal block L(k:k+1,k:k+1) is a UNIT
+*              block and not stored)
+*                 A(k:k+1,k:k+1) := D(k:k+1,k:k+1) = W(k:k+1,k:k+1)
+*                 A(k+2:N,k:k+1) := L(k+2:N,k:k+1) =
+*                 = W(k+2:N,k:k+1) * ( D(k:k+1,k:k+1)**(-1) )
+*
+               IF( K.LT.N-1 ) THEN
+*
+*                 Compose the columns of the inverse of 2-by-2 pivot
+*                 block D in the following way to reduce the number
+*                 of FLOPS when we myltiply panel ( W(k) W(k+1) ) by
+*                 this inverse
+*
+*                 D**(-1) = ( d11 d21 )**(-1) =
+*                           ( d21 d22 )
+*
+*                 = 1/(d11*d22-d21**2) * ( ( d22 ) (-d21 ) ) =
+*                                        ( (-d21 ) ( d11 ) )
+*
+*                 = 1/d21 * 1/((d11/d21)*(d22/d21)-1) *
+*
+*                   * ( ( d22/d21 ) (      -1 ) ) =
+*                     ( (      -1 ) ( d11/d21 ) )
+*
+*                 = 1/d21 * 1/(D22*D11-1) * ( ( D11 ) (  -1 ) ) =
+*                                           ( ( -1  ) ( D22 ) )
+*
+*                 = 1/d21 * T * ( ( D11 ) (  -1 ) )
+*                               ( (  -1 ) ( D22 ) )
+*
+*                 = D21 * ( ( D11 ) (  -1 ) )
+*                         ( (  -1 ) ( D22 ) )
+*
+                  D21 = W( K+1, K )
+                  D11 = W( K+1, K+1 ) / D21
+                  D22 = W( K, K ) / D21
+                  T = ONE / ( D11*D22-ONE )
+                  D21 = T / D21
+*
+*                 Update elements in columns A(k) and A(k+1) as
+*                 dot products of rows of ( W(k) W(k+1) ) and columns
+*                 of D**(-1)
+*
+                  DO 80 J = K + 2, N
+                     A( J, K ) = D21*( D11*W( J, K )-W( J, K+1 ) )
+                     A( J, K+1 ) = D21*( D22*W( J, K+1 )-W( J, K ) )
+   80             CONTINUE
+               END IF
+*
+*              Copy D(k) to A
+*
+               A( K, K ) = W( K, K )
+               A( K+1, K ) = W( K+1, K )
+               A( K+1, K+1 ) = W( K+1, K+1 )
+*
+            END IF
+*
+         END IF
+*
+*        Store details of the interchanges in IPIV
+*
+         IF( KSTEP.EQ.1 ) THEN
+            IPIV( K ) = KP
+         ELSE
+            IPIV( K ) = -KP
+            IPIV( K+1 ) = -KP
+         END IF
+*
+*        Increase K and return to the start of the main loop
+*
+         K = K + KSTEP
+         GO TO 70
+*
+   90    CONTINUE
+*
+*        Update the lower triangle of A22 (= A(k:n,k:n)) as
+*
+*        A22 := A22 - L21*D*L21**T = A22 - L21*W**T
+*
+*        computing blocks of NB columns at a time
+*
+         DO 110 J = K, N, NB
+            JB = MIN( NB, N-J+1 )
+*
+*           Update the lower triangle of the diagonal block
+*
+            DO 100 JJ = J, J + JB - 1
+               CALL DGEMV( 'No transpose', J+JB-JJ, K-1, -ONE,
+     $                     A( JJ, 1 ), LDA, W( JJ, 1 ), LDW, ONE,
+     $                     A( JJ, JJ ), 1 )
+  100       CONTINUE
+*
+*           Update the rectangular subdiagonal block
+*
+            IF( J+JB.LE.N )
+     $         CALL DGEMM( 'No transpose', 'Transpose', N-J-JB+1, JB,
+     $                     K-1, -ONE, A( J+JB, 1 ), LDA, W( J, 1 ), LDW,
+     $                     ONE, A( J+JB, J ), LDA )
+  110    CONTINUE
+*
+*        Put L21 in standard form by partially undoing the interchanges
+*        of rows in columns 1:k-1 looping backwards from k-1 to 1
+*
+         J = K - 1
+  120    CONTINUE
+*
+*           Undo the interchanges (if any) of rows JJ and JP at each
+*           step J
+*
+*           (Here, J is a diagonal index)
+            JJ = J
+            JP = IPIV( J )
+            IF( JP.LT.0 ) THEN
+               JP = -JP
+*              (Here, J is a diagonal index)
+               J = J - 1
+            END IF
+*           (NOTE: Here, J is used to determine row length. Length J
+*           of the rows to swap back doesn't include diagonal element)
+            J = J - 1
+            IF( JP.NE.JJ .AND. J.GE.1 )
+     $         CALL DSWAP( J, A( JP, 1 ), LDA, A( JJ, 1 ), LDA )
+         IF( J.GT.1 )
+     $      GO TO 120
+*
+*        Set KB to the number of columns factorized
+*
+         KB = K - 1
+*
+      END IF
+      RETURN
+*
+*     End of DLASYF
+*
+      END
+
+*> \brief \b DSYTF2 computes the factorization of a real symmetric indefinite matrix, using the diagonal pivoting method (unblocked algorithm).
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DSYTF2 + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dsytf2.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dsytf2.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dsytf2.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DSYTF2( UPLO, N, A, LDA, IPIV, INFO )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          UPLO
+*       INTEGER            INFO, LDA, N
+*       ..
+*       .. Array Arguments ..
+*       INTEGER            IPIV( * )
+*       DOUBLE PRECISION   A( LDA, * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DSYTF2 computes the factorization of a real symmetric matrix A using
+*> the Bunch-Kaufman diagonal pivoting method:
+*>
+*>    A = U*D*U**T  or  A = L*D*L**T
+*>
+*> where U (or L) is a product of permutation and unit upper (lower)
+*> triangular matrices, U**T is the transpose of U, and D is symmetric and
+*> block diagonal with 1-by-1 and 2-by-2 diagonal blocks.
+*>
+*> This is the unblocked version of the algorithm, calling Level 2 BLAS.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          Specifies whether the upper or lower triangular part of the
+*>          symmetric matrix A is stored:
+*>          = 'U':  Upper triangular
+*>          = 'L':  Lower triangular
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is DOUBLE PRECISION array, dimension (LDA,N)
+*>          On entry, the symmetric matrix A.  If UPLO = 'U', the leading
+*>          n-by-n upper triangular part of A contains the upper
+*>          triangular part of the matrix A, and the strictly lower
+*>          triangular part of A is not referenced.  If UPLO = 'L', the
+*>          leading n-by-n lower triangular part of A contains the lower
+*>          triangular part of the matrix A, and the strictly upper
+*>          triangular part of A is not referenced.
+*>
+*>          On exit, the block diagonal matrix D and the multipliers used
+*>          to obtain the factor U or L (see below for further details).
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] IPIV
+*> \verbatim
+*>          IPIV is INTEGER array, dimension (N)
+*>          Details of the interchanges and the block structure of D.
+*>
+*>          If UPLO = 'U':
+*>             If IPIV(k) > 0, then rows and columns k and IPIV(k) were
+*>             interchanged and D(k,k) is a 1-by-1 diagonal block.
+*>
+*>             If IPIV(k) = IPIV(k-1) < 0, then rows and columns
+*>             k-1 and -IPIV(k) were interchanged and D(k-1:k,k-1:k)
+*>             is a 2-by-2 diagonal block.
+*>
+*>          If UPLO = 'L':
+*>             If IPIV(k) > 0, then rows and columns k and IPIV(k) were
+*>             interchanged and D(k,k) is a 1-by-1 diagonal block.
+*>
+*>             If IPIV(k) = IPIV(k+1) < 0, then rows and columns
+*>             k+1 and -IPIV(k) were interchanged and D(k:k+1,k:k+1)
+*>             is a 2-by-2 diagonal block.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0: successful exit
+*>          < 0: if INFO = -k, the k-th argument had an illegal value
+*>          > 0: if INFO = k, D(k,k) is exactly zero.  The factorization
+*>               has been completed, but the block diagonal matrix D is
+*>               exactly singular, and division by zero will occur if it
+*>               is used to solve a system of equations.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup doubleSYcomputational
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>  If UPLO = 'U', then A = U*D*U**T, where
+*>     U = P(n)*U(n)* ... *P(k)U(k)* ...,
+*>  i.e., U is a product of terms P(k)*U(k), where k decreases from n to
+*>  1 in steps of 1 or 2, and D is a block diagonal matrix with 1-by-1
+*>  and 2-by-2 diagonal blocks D(k).  P(k) is a permutation matrix as
+*>  defined by IPIV(k), and U(k) is a unit upper triangular matrix, such
+*>  that if the diagonal block D(k) is of order s (s = 1 or 2), then
+*>
+*>             (   I    v    0   )   k-s
+*>     U(k) =  (   0    I    0   )   s
+*>             (   0    0    I   )   n-k
+*>                k-s   s   n-k
+*>
+*>  If s = 1, D(k) overwrites A(k,k), and v overwrites A(1:k-1,k).
+*>  If s = 2, the upper triangle of D(k) overwrites A(k-1,k-1), A(k-1,k),
+*>  and A(k,k), and v overwrites A(1:k-2,k-1:k).
+*>
+*>  If UPLO = 'L', then A = L*D*L**T, where
+*>     L = P(1)*L(1)* ... *P(k)*L(k)* ...,
+*>  i.e., L is a product of terms P(k)*L(k), where k increases from 1 to
+*>  n in steps of 1 or 2, and D is a block diagonal matrix with 1-by-1
+*>  and 2-by-2 diagonal blocks D(k).  P(k) is a permutation matrix as
+*>  defined by IPIV(k), and L(k) is a unit lower triangular matrix, such
+*>  that if the diagonal block D(k) is of order s (s = 1 or 2), then
+*>
+*>             (   I    0     0   )  k-1
+*>     L(k) =  (   0    I     0   )  s
+*>             (   0    v     I   )  n-k-s+1
+*>                k-1   s  n-k-s+1
+*>
+*>  If s = 1, D(k) overwrites A(k,k), and v overwrites A(k+1:n,k).
+*>  If s = 2, the lower triangle of D(k) overwrites A(k,k), A(k+1,k),
+*>  and A(k+1,k+1), and v overwrites A(k+2:n,k:k+1).
+*> \endverbatim
+*
+*> \par Contributors:
+*  ==================
+*>
+*> \verbatim
+*>
+*>  09-29-06 - patch from
+*>    Bobby Cheng, MathWorks
+*>
+*>    Replace l.204 and l.372
+*>         IF( MAX( ABSAKK, COLMAX ).EQ.ZERO ) THEN
+*>    by
+*>         IF( (MAX( ABSAKK, COLMAX ).EQ.ZERO) .OR. DISNAN(ABSAKK) ) THEN
+*>
+*>  01-01-96 - Based on modifications by
+*>    J. Lewis, Boeing Computer Services Company
+*>    A. Petitet, Computer Science Dept., Univ. of Tenn., Knoxville, USA
+*>  1-96 - Based on modifications by J. Lewis, Boeing Computer Services
+*>         Company
+*> \endverbatim
+*
+*  =====================================================================
+      SUBROUTINE DSYTF2( UPLO, N, A, LDA, IPIV, INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          UPLO
+      INTEGER            INFO, LDA, N
+*     ..
+*     .. Array Arguments ..
+      INTEGER            IPIV( * )
+      DOUBLE PRECISION   A( LDA, * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ZERO, ONE
+      PARAMETER          ( ZERO = 0.0D+0, ONE = 1.0D+0 )
+      DOUBLE PRECISION   EIGHT, SEVTEN
+      PARAMETER          ( EIGHT = 8.0D+0, SEVTEN = 17.0D+0 )
+*     ..
+*     .. Local Scalars ..
+      LOGICAL            UPPER
+      INTEGER            I, IMAX, J, JMAX, K, KK, KP, KSTEP
+      DOUBLE PRECISION   ABSAKK, ALPHA, COLMAX, D11, D12, D21, D22, R1,
+     $                   ROWMAX, T, WK, WKM1, WKP1
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME, DISNAN
+      INTEGER            IDAMAX
+      EXTERNAL           LSAME, IDAMAX, DISNAN
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL           DSCAL, DSWAP, DSYR, XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC          ABS, MAX, SQRT
+*     ..
+*     .. Executable Statements ..
+*
+*     Test the input parameters.
+*
+      INFO = 0
+      UPPER = LSAME( UPLO, 'U' )
+      IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+         INFO = -1
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -2
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -4
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'DSYTF2', -INFO )
+         RETURN
+      END IF
+*
+*     Initialize ALPHA for use in choosing pivot block size.
+*
+      ALPHA = ( ONE+SQRT( SEVTEN ) ) / EIGHT
+*
+      IF( UPPER ) THEN
+*
+*        Factorize A as U*D*U**T using the upper triangle of A
+*
+*        K is the main loop index, decreasing from N to 1 in steps of
+*        1 or 2
+*
+         K = N
+   10    CONTINUE
+*
+*        If K < 1, exit from loop
+*
+         IF( K.LT.1 )
+     $      GO TO 70
+         KSTEP = 1
+*
+*        Determine rows and columns to be interchanged and whether
+*        a 1-by-1 or 2-by-2 pivot block will be used
+*
+         ABSAKK = ABS( A( K, K ) )
+*
+*        IMAX is the row-index of the largest off-diagonal element in
+*        column K, and COLMAX is its absolute value.
+*        Determine both COLMAX and IMAX.
+*
+         IF( K.GT.1 ) THEN
+            IMAX = IDAMAX( K-1, A( 1, K ), 1 )
+            COLMAX = ABS( A( IMAX, K ) )
+         ELSE
+            COLMAX = ZERO
+         END IF
+*
+         IF( (MAX( ABSAKK, COLMAX ).EQ.ZERO) .OR. DISNAN(ABSAKK) ) THEN
+*
+*           Column K is zero or underflow, or contains a NaN:
+*           set INFO and continue
+*
+            IF( INFO.EQ.0 )
+     $         INFO = K
+            KP = K
+         ELSE
+            IF( ABSAKK.GE.ALPHA*COLMAX ) THEN
+*
+*              no interchange, use 1-by-1 pivot block
+*
+               KP = K
+            ELSE
+*
+*              JMAX is the column-index of the largest off-diagonal
+*              element in row IMAX, and ROWMAX is its absolute value
+*
+               JMAX = IMAX + IDAMAX( K-IMAX, A( IMAX, IMAX+1 ), LDA )
+               ROWMAX = ABS( A( IMAX, JMAX ) )
+               IF( IMAX.GT.1 ) THEN
+                  JMAX = IDAMAX( IMAX-1, A( 1, IMAX ), 1 )
+                  ROWMAX = MAX( ROWMAX, ABS( A( JMAX, IMAX ) ) )
+               END IF
+*
+               IF( ABSAKK.GE.ALPHA*COLMAX*( COLMAX / ROWMAX ) ) THEN
+*
+*                 no interchange, use 1-by-1 pivot block
+*
+                  KP = K
+               ELSE IF( ABS( A( IMAX, IMAX ) ).GE.ALPHA*ROWMAX ) THEN
+*
+*                 interchange rows and columns K and IMAX, use 1-by-1
+*                 pivot block
+*
+                  KP = IMAX
+               ELSE
+*
+*                 interchange rows and columns K-1 and IMAX, use 2-by-2
+*                 pivot block
+*
+                  KP = IMAX
+                  KSTEP = 2
+               END IF
+            END IF
+*
+            KK = K - KSTEP + 1
+            IF( KP.NE.KK ) THEN
+*
+*              Interchange rows and columns KK and KP in the leading
+*              submatrix A(1:k,1:k)
+*
+               CALL DSWAP( KP-1, A( 1, KK ), 1, A( 1, KP ), 1 )
+               CALL DSWAP( KK-KP-1, A( KP+1, KK ), 1, A( KP, KP+1 ),
+     $                     LDA )
+               T = A( KK, KK )
+               A( KK, KK ) = A( KP, KP )
+               A( KP, KP ) = T
+               IF( KSTEP.EQ.2 ) THEN
+                  T = A( K-1, K )
+                  A( K-1, K ) = A( KP, K )
+                  A( KP, K ) = T
+               END IF
+            END IF
+*
+*           Update the leading submatrix
+*
+            IF( KSTEP.EQ.1 ) THEN
+*
+*              1-by-1 pivot block D(k): column k now holds
+*
+*              W(k) = U(k)*D(k)
+*
+*              where U(k) is the k-th column of U
+*
+*              Perform a rank-1 update of A(1:k-1,1:k-1) as
+*
+*              A := A - U(k)*D(k)*U(k)**T = A - W(k)*1/D(k)*W(k)**T
+*
+               R1 = ONE / A( K, K )
+               CALL DSYR( UPLO, K-1, -R1, A( 1, K ), 1, A, LDA )
+*
+*              Store U(k) in column k
+*
+               CALL DSCAL( K-1, R1, A( 1, K ), 1 )
+            ELSE
+*
+*              2-by-2 pivot block D(k): columns k and k-1 now hold
+*
+*              ( W(k-1) W(k) ) = ( U(k-1) U(k) )*D(k)
+*
+*              where U(k) and U(k-1) are the k-th and (k-1)-th columns
+*              of U
+*
+*              Perform a rank-2 update of A(1:k-2,1:k-2) as
+*
+*              A := A - ( U(k-1) U(k) )*D(k)*( U(k-1) U(k) )**T
+*                 = A - ( W(k-1) W(k) )*inv(D(k))*( W(k-1) W(k) )**T
+*
+               IF( K.GT.2 ) THEN
+*
+                  D12 = A( K-1, K )
+                  D22 = A( K-1, K-1 ) / D12
+                  D11 = A( K, K ) / D12
+                  T = ONE / ( D11*D22-ONE )
+                  D12 = T / D12
+*
+                  DO 30 J = K - 2, 1, -1
+                     WKM1 = D12*( D11*A( J, K-1 )-A( J, K ) )
+                     WK = D12*( D22*A( J, K )-A( J, K-1 ) )
+                     DO 20 I = J, 1, -1
+                        A( I, J ) = A( I, J ) - A( I, K )*WK -
+     $                              A( I, K-1 )*WKM1
+   20                CONTINUE
+                     A( J, K ) = WK
+                     A( J, K-1 ) = WKM1
+   30             CONTINUE
+*
+               END IF
+*
+            END IF
+         END IF
+*
+*        Store details of the interchanges in IPIV
+*
+         IF( KSTEP.EQ.1 ) THEN
+            IPIV( K ) = KP
+         ELSE
+            IPIV( K ) = -KP
+            IPIV( K-1 ) = -KP
+         END IF
+*
+*        Decrease K and return to the start of the main loop
+*
+         K = K - KSTEP
+         GO TO 10
+*
+      ELSE
+*
+*        Factorize A as L*D*L**T using the lower triangle of A
+*
+*        K is the main loop index, increasing from 1 to N in steps of
+*        1 or 2
+*
+         K = 1
+   40    CONTINUE
+*
+*        If K > N, exit from loop
+*
+         IF( K.GT.N )
+     $      GO TO 70
+         KSTEP = 1
+*
+*        Determine rows and columns to be interchanged and whether
+*        a 1-by-1 or 2-by-2 pivot block will be used
+*
+         ABSAKK = ABS( A( K, K ) )
+*
+*        IMAX is the row-index of the largest off-diagonal element in
+*        column K, and COLMAX is its absolute value.
+*        Determine both COLMAX and IMAX.
+*
+         IF( K.LT.N ) THEN
+            IMAX = K + IDAMAX( N-K, A( K+1, K ), 1 )
+            COLMAX = ABS( A( IMAX, K ) )
+         ELSE
+            COLMAX = ZERO
+         END IF
+*
+         IF( (MAX( ABSAKK, COLMAX ).EQ.ZERO) .OR. DISNAN(ABSAKK) ) THEN
+*
+*           Column K is zero or underflow, or contains a NaN:
+*           set INFO and continue
+*
+            IF( INFO.EQ.0 )
+     $         INFO = K
+            KP = K
+         ELSE
+            IF( ABSAKK.GE.ALPHA*COLMAX ) THEN
+*
+*              no interchange, use 1-by-1 pivot block
+*
+               KP = K
+            ELSE
+*
+*              JMAX is the column-index of the largest off-diagonal
+*              element in row IMAX, and ROWMAX is its absolute value
+*
+               JMAX = K - 1 + IDAMAX( IMAX-K, A( IMAX, K ), LDA )
+               ROWMAX = ABS( A( IMAX, JMAX ) )
+               IF( IMAX.LT.N ) THEN
+                  JMAX = IMAX + IDAMAX( N-IMAX, A( IMAX+1, IMAX ), 1 )
+                  ROWMAX = MAX( ROWMAX, ABS( A( JMAX, IMAX ) ) )
+               END IF
+*
+               IF( ABSAKK.GE.ALPHA*COLMAX*( COLMAX / ROWMAX ) ) THEN
+*
+*                 no interchange, use 1-by-1 pivot block
+*
+                  KP = K
+               ELSE IF( ABS( A( IMAX, IMAX ) ).GE.ALPHA*ROWMAX ) THEN
+*
+*                 interchange rows and columns K and IMAX, use 1-by-1
+*                 pivot block
+*
+                  KP = IMAX
+               ELSE
+*
+*                 interchange rows and columns K+1 and IMAX, use 2-by-2
+*                 pivot block
+*
+                  KP = IMAX
+                  KSTEP = 2
+               END IF
+            END IF
+*
+            KK = K + KSTEP - 1
+            IF( KP.NE.KK ) THEN
+*
+*              Interchange rows and columns KK and KP in the trailing
+*              submatrix A(k:n,k:n)
+*
+               IF( KP.LT.N )
+     $            CALL DSWAP( N-KP, A( KP+1, KK ), 1, A( KP+1, KP ), 1 )
+               CALL DSWAP( KP-KK-1, A( KK+1, KK ), 1, A( KP, KK+1 ),
+     $                     LDA )
+               T = A( KK, KK )
+               A( KK, KK ) = A( KP, KP )
+               A( KP, KP ) = T
+               IF( KSTEP.EQ.2 ) THEN
+                  T = A( K+1, K )
+                  A( K+1, K ) = A( KP, K )
+                  A( KP, K ) = T
+               END IF
+            END IF
+*
+*           Update the trailing submatrix
+*
+            IF( KSTEP.EQ.1 ) THEN
+*
+*              1-by-1 pivot block D(k): column k now holds
+*
+*              W(k) = L(k)*D(k)
+*
+*              where L(k) is the k-th column of L
+*
+               IF( K.LT.N ) THEN
+*
+*                 Perform a rank-1 update of A(k+1:n,k+1:n) as
+*
+*                 A := A - L(k)*D(k)*L(k)**T = A - W(k)*(1/D(k))*W(k)**T
+*
+                  D11 = ONE / A( K, K )
+                  CALL DSYR( UPLO, N-K, -D11, A( K+1, K ), 1,
+     $                       A( K+1, K+1 ), LDA )
+*
+*                 Store L(k) in column K
+*
+                  CALL DSCAL( N-K, D11, A( K+1, K ), 1 )
+               END IF
+            ELSE
+*
+*              2-by-2 pivot block D(k)
+*
+               IF( K.LT.N-1 ) THEN
+*
+*                 Perform a rank-2 update of A(k+2:n,k+2:n) as
+*
+*                 A := A - ( (A(k) A(k+1))*D(k)**(-1) ) * (A(k) A(k+1))**T
+*
+*                 where L(k) and L(k+1) are the k-th and (k+1)-th
+*                 columns of L
+*
+                  D21 = A( K+1, K )
+                  D11 = A( K+1, K+1 ) / D21
+                  D22 = A( K, K ) / D21
+                  T = ONE / ( D11*D22-ONE )
+                  D21 = T / D21
+*
+                  DO 60 J = K + 2, N
+*
+                     WK = D21*( D11*A( J, K )-A( J, K+1 ) )
+                     WKP1 = D21*( D22*A( J, K+1 )-A( J, K ) )
+*
+                     DO 50 I = J, N
+                        A( I, J ) = A( I, J ) - A( I, K )*WK -
+     $                              A( I, K+1 )*WKP1
+   50                CONTINUE
+*
+                     A( J, K ) = WK
+                     A( J, K+1 ) = WKP1
+*
+   60             CONTINUE
+               END IF
+            END IF
+         END IF
+*
+*        Store details of the interchanges in IPIV
+*
+         IF( KSTEP.EQ.1 ) THEN
+            IPIV( K ) = KP
+         ELSE
+            IPIV( K ) = -KP
+            IPIV( K+1 ) = -KP
+         END IF
+*
+*        Increase K and return to the start of the main loop
+*
+         K = K + KSTEP
+         GO TO 40
+*
+      END IF
+*
+   70 CONTINUE
+*
+      RETURN
+*
+*     End of DSYTF2
+*
+      END
+*> \brief \b DSYCONV
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+*            http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DSYCONV + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dsyconv.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dsyconv.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dsyconv.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE DSYCONV( UPLO, WAY, N, A, LDA, IPIV, E, INFO )
+*
+*       .. Scalar Arguments ..
+*       CHARACTER          UPLO, WAY
+*       INTEGER            INFO, LDA, N
+*       ..
+*       .. Array Arguments ..
+*       INTEGER            IPIV( * )
+*       DOUBLE PRECISION   A( LDA, * ), E( * )
+*       ..
+*
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*> DSYCONV convert A given by TRF into L and D and vice-versa.
+*> Get Non-diag elements of D (returned in workspace) and
+*> apply or reverse permutation done in TRF.
+*> \endverbatim
+*
+*  Arguments:
+*  ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*>          UPLO is CHARACTER*1
+*>          Specifies whether the details of the factorization are stored
+*>          as an upper or lower triangular matrix.
+*>          = 'U':  Upper triangular, form is A = U*D*U**T;
+*>          = 'L':  Lower triangular, form is A = L*D*L**T.
+*> \endverbatim
+*>
+*> \param[in] WAY
+*> \verbatim
+*>          WAY is CHARACTER*1
+*>          = 'C': Convert
+*>          = 'R': Revert
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*>          N is INTEGER
+*>          The order of the matrix A.  N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*>          A is DOUBLE PRECISION array, dimension (LDA,N)
+*>          The block diagonal matrix D and the multipliers used to
+*>          obtain the factor U or L as computed by DSYTRF.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*>          LDA is INTEGER
+*>          The leading dimension of the array A.  LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in] IPIV
+*> \verbatim
+*>          IPIV is INTEGER array, dimension (N)
+*>          Details of the interchanges and the block structure of D
+*>          as determined by DSYTRF.
+*> \endverbatim
+*>
+*> \param[out] E
+*> \verbatim
+*>          E is DOUBLE PRECISION array, dimension (N)
+*>          E stores the supdiagonal/subdiagonal of the symmetric 1-by-1
+*>          or 2-by-2 block diagonal matrix D in LDLT.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*>          INFO is INTEGER
+*>          = 0:  successful exit
+*>          < 0:  if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \ingroup doubleSYcomputational
+*
+*  =====================================================================
+      SUBROUTINE DSYCONV( UPLO, WAY, N, A, LDA, IPIV, E, INFO )
+*
+*  -- LAPACK computational routine --
+*  -- LAPACK is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*
+*     .. Scalar Arguments ..
+      CHARACTER          UPLO, WAY
+      INTEGER            INFO, LDA, N
+*     ..
+*     .. Array Arguments ..
+      INTEGER            IPIV( * )
+      DOUBLE PRECISION   A( LDA, * ), E( * )
+*     ..
+*
+*  =====================================================================
+*
+*     .. Parameters ..
+      DOUBLE PRECISION   ZERO
+      PARAMETER          ( ZERO = 0.0D+0 )
+*     ..
+*     .. External Functions ..
+      LOGICAL            LSAME
+      EXTERNAL           LSAME
+*
+*     .. External Subroutines ..
+      EXTERNAL           XERBLA
+*     .. Local Scalars ..
+      LOGICAL            UPPER, CONVERT
+      INTEGER            I, IP, J
+      DOUBLE PRECISION   TEMP
+*     ..
+*     .. Executable Statements ..
+*
+      INFO = 0
+      UPPER = LSAME( UPLO, 'U' )
+      CONVERT = LSAME( WAY, 'C' )
+      IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+         INFO = -1
+      ELSE IF( .NOT.CONVERT .AND. .NOT.LSAME( WAY, 'R' ) ) THEN
+         INFO = -2
+      ELSE IF( N.LT.0 ) THEN
+         INFO = -3
+      ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+         INFO = -5
+
+      END IF
+      IF( INFO.NE.0 ) THEN
+         CALL XERBLA( 'DSYCONV', -INFO )
+         RETURN
+      END IF
+*
+*     Quick return if possible
+*
+      IF( N.EQ.0 )
+     $   RETURN
+*
+      IF( UPPER ) THEN
+*
+*      A is UPPER
+*
+*      Convert A (A is upper)
+*
+*        Convert VALUE
+*
+         IF ( CONVERT ) THEN
+            I=N
+            E(1)=ZERO
+            DO WHILE ( I .GT. 1 )
+               IF( IPIV(I) .LT. 0 ) THEN
+                  E(I)=A(I-1,I)
+                  E(I-1)=ZERO
+                  A(I-1,I)=ZERO
+                  I=I-1
+               ELSE
+                  E(I)=ZERO
+               ENDIF
+               I=I-1
+            END DO
+*
+*        Convert PERMUTATIONS
+*
+         I=N
+         DO WHILE ( I .GE. 1 )
+            IF( IPIV(I) .GT. 0) THEN
+               IP=IPIV(I)
+               IF( I .LT. N) THEN
+                  DO 12 J= I+1,N
+                    TEMP=A(IP,J)
+                    A(IP,J)=A(I,J)
+                    A(I,J)=TEMP
+ 12            CONTINUE
+               ENDIF
+            ELSE
+              IP=-IPIV(I)
+               IF( I .LT. N) THEN
+             DO 13 J= I+1,N
+                 TEMP=A(IP,J)
+                 A(IP,J)=A(I-1,J)
+                 A(I-1,J)=TEMP
+ 13            CONTINUE
+                ENDIF
+                I=I-1
+           ENDIF
+           I=I-1
+        END DO
+
+         ELSE
+*
+*      Revert A (A is upper)
+*
+*
+*        Revert PERMUTATIONS
+*
+            I=1
+            DO WHILE ( I .LE. N )
+               IF( IPIV(I) .GT. 0 ) THEN
+                  IP=IPIV(I)
+                  IF( I .LT. N) THEN
+                  DO J= I+1,N
+                    TEMP=A(IP,J)
+                    A(IP,J)=A(I,J)
+                    A(I,J)=TEMP
+                  END DO
+                  ENDIF
+               ELSE
+                 IP=-IPIV(I)
+                 I=I+1
+                 IF( I .LT. N) THEN
+                    DO J= I+1,N
+                       TEMP=A(IP,J)
+                       A(IP,J)=A(I-1,J)
+                       A(I-1,J)=TEMP
+                    END DO
+                 ENDIF
+               ENDIF
+               I=I+1
+            END DO
+*
+*        Revert VALUE
+*
+            I=N
+            DO WHILE ( I .GT. 1 )
+               IF( IPIV(I) .LT. 0 ) THEN
+                  A(I-1,I)=E(I)
+                  I=I-1
+               ENDIF
+               I=I-1
+            END DO
+         END IF
+      ELSE
+*
+*      A is LOWER
+*
+         IF ( CONVERT ) THEN
+*
+*      Convert A (A is lower)
+*
+*
+*        Convert VALUE
+*
+            I=1
+            E(N)=ZERO
+            DO WHILE ( I .LE. N )
+               IF( I.LT.N .AND. IPIV(I) .LT. 0 ) THEN
+                  E(I)=A(I+1,I)
+                  E(I+1)=ZERO
+                  A(I+1,I)=ZERO
+                  I=I+1
+               ELSE
+                  E(I)=ZERO
+               ENDIF
+               I=I+1
+            END DO
+*
+*        Convert PERMUTATIONS
+*
+         I=1
+         DO WHILE ( I .LE. N )
+            IF( IPIV(I) .GT. 0 ) THEN
+               IP=IPIV(I)
+               IF (I .GT. 1) THEN
+               DO 22 J= 1,I-1
+                 TEMP=A(IP,J)
+                 A(IP,J)=A(I,J)
+                 A(I,J)=TEMP
+ 22            CONTINUE
+               ENDIF
+            ELSE
+              IP=-IPIV(I)
+              IF (I .GT. 1) THEN
+              DO 23 J= 1,I-1
+                 TEMP=A(IP,J)
+                 A(IP,J)=A(I+1,J)
+                 A(I+1,J)=TEMP
+ 23           CONTINUE
+              ENDIF
+              I=I+1
+           ENDIF
+           I=I+1
+        END DO
+         ELSE
+*
+*      Revert A (A is lower)
+*
+*
+*        Revert PERMUTATIONS
+*
+            I=N
+            DO WHILE ( I .GE. 1 )
+               IF( IPIV(I) .GT. 0 ) THEN
+                  IP=IPIV(I)
+                  IF (I .GT. 1) THEN
+                     DO J= 1,I-1
+                        TEMP=A(I,J)
+                        A(I,J)=A(IP,J)
+                        A(IP,J)=TEMP
+                     END DO
+                  ENDIF
+               ELSE
+                  IP=-IPIV(I)
+                  I=I-1
+                  IF (I .GT. 1) THEN
+                     DO J= 1,I-1
+                        TEMP=A(I+1,J)
+                        A(I+1,J)=A(IP,J)
+                        A(IP,J)=TEMP
+                     END DO
+                  ENDIF
+               ENDIF
+               I=I-1
+            END DO
+*
+*        Revert VALUE
+*
+            I=1
+            DO WHILE ( I .LE. N-1 )
+               IF( IPIV(I) .LT. 0 ) THEN
+                  A(I+1,I)=E(I)
+                  I=I+1
+               ENDIF
+               I=I+1
+            END DO
+         END IF
+      END IF
+
+      RETURN
+*
+*     End of DSYCONV
+*
+      END
diff --git a/src/leps/HowToCountTraj.txt b/src/leps/HowToCountTraj.txt
index b1889b39246..32aa4bd6287 100644
--- a/src/leps/HowToCountTraj.txt
+++ b/src/leps/HowToCountTraj.txt
@@ -5,7 +5,7 @@ Each trajectory can be either:
 3. non-reactive (starts and ends in the same region)
 
 To determine the forward and backward dirction from the dividing surface, we need to run an IRC trajectory 
-starting from the transition state, towards reactants and products. This is needed so that we can distingush between 
+starting from the transition state, towards reactants and products. This is needed so that we can distinguish between 
 reactive and reverse trajectories, and can be tracked by assigning 1 to IRC_FORWSIDE and -1 to IRC_BACKSIDE. 
 
 Then we start sampling the surface. We could count the number of recrossings, by looking at each step of the trajecoty, or we can just look at the end points. For debugging purposes it is better to look at each step. 
diff --git a/src/leps/README b/src/leps/README
index bfa0e619b6f..c5617d79c4f 100644
--- a/src/leps/README
+++ b/src/leps/README
@@ -18,15 +18,15 @@ iNeed to figure out why Traj.txt does not contain the entire run, seems to only
 
 FEB 5, 2009
 
-The traj.txt writing has been fixed. This on seem sto be working fine, so it was commited to CVS. 
-The next steps will include cleaning up of the code from unused variables, print statements and proper memmory dealocation.
+The traj.txt writing has been fixed. This on seem sto be working fine, so it was committed to CVS. 
+The next steps will include cleaning up of the code from unused variables, print statements and proper memory dealocation.
 
 FEB 11, 2009
 
 crossing, mc_main and md_driver have been modified so that recrossing is tracked at each step. Seems to work fine.
 Removed passing traj_num to md_driver and then to crossing. It is set properly to be varriable in mc_data
 Next step:
-Double check the inital conditions for the start of MD
+Double check the initial conditions for the start of MD
 change the restart, but parhaps starting a BIGMol run is also a good idea.
 
 FEB 20, 2009
@@ -40,7 +40,7 @@ BUG: rtdb gets corrupted in MD run when SCF is used instead of LEPS.Error was fi
   
 The bug is not consistently reproducible. Some times crashes after few trajectories, and other times at the first frajectory. Looks like memory issue.  
 
-Located bug in mc_init in the vay that forcees were accessed. So acceleration generated are garbage. Still not completelly fixed.
+Located bug in mc_init in the vay that forcees were accessed. So acceleration generated are garbage. Still not completely fixed.
 
 MARCH 3, 2009
 md-init subroutine is not being used. Not sure why I keep it. 
diff --git a/src/libext/GNUmakefile b/src/libext/GNUmakefile
index ce75534adbd..9b372e16c77 100644
--- a/src/libext/GNUmakefile
+++ b/src/libext/GNUmakefile
@@ -15,7 +15,12 @@ endif
 ifdef BUILD_SCALAPACK
     SUBDIRS += scalapack
 endif
-
+ifdef BUILD_ELPA
+    SUBDIRS += elpa
+endif
+ifdef USE_LIBXC
+    SUBDIRS += libxc
+endif
 
 include ../config/makelib.h
 
diff --git a/src/libext/elpa/GNUmakefile b/src/libext/elpa/GNUmakefile
new file mode 100644
index 00000000000..292b03dab23
--- /dev/null
+++ b/src/libext/elpa/GNUmakefile
@@ -0,0 +1,29 @@
+#$Id$
+# makefile,v 1.8 1994/12/05 20:37:08 og845 Exp
+
+# $Id: GNUmakefile 26876 2015-02-24 06:32:05Z edo $
+
+include ../../config/makefile.h
+
+ifndef USE_MPI
+nompierror:
+	@echo "  "
+	@echo "  " You must set USE_MPI and
+	@echo "  " have a working MPI installation
+	@echo "  " with mpif90 in your PATH
+	@echo "  "  to compile NWChem
+	@echo
+	@exit 1
+endif # USE_MPI
+
+../lib/libnwc_elpa.a:
+	./build_elpa.sh 
+LIB_TARGETS += elpa
+
+include ../../config/makelib.h
+
+clean:
+	@rm -rf  elpa* ../lib/lib*elpa* ../include/elpa*
+
+
+
diff --git a/src/libext/elpa/build_elpa.sh b/src/libext/elpa/build_elpa.sh
new file mode 100755
index 00000000000..69ab8ed5600
--- /dev/null
+++ b/src/libext/elpa/build_elpa.sh
@@ -0,0 +1,238 @@
+#!/usr/bin/env bash
+#set -v
+arch=`uname -m`
+#SHORTVERSION=2020.11.001
+#ERSION=new_release_2020.11.001
+#SHORTVERSION=2021.05.002
+#VERSION=new_release_2021_05_002
+SHORTVERSION=2021.11.001
+VERSION=new_release_2021.11.001
+#https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_2020.11.001/elpa-new_release_2020.11.001.tar.gz
+export ARFLAGS=rU
+if [ -f  elpa-${VERSION}.tar.gz ]; then
+    echo "using existing"  elpa-${VERSION}.tar.gz
+else
+    rm -rf elpa*
+echo    curl -L https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
+    curl -L https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/${VERSION}/elpa-${VERSION}.tar.gz -o elpa-${VERSION}.tar.gz
+fi
+tar xzf elpa-${VERSION}.tar.gz
+ln -sf elpa-${VERSION} elpa
+cd elpa
+UNAME_S=$(uname -s)
+if [[ ${UNAME_S} == Darwin ]]; then
+    export FORTRAN_CPP=$(find  /usr/local/Cellar/gcc/`brew list --versions gcc|cut -c 5-`/bin -name cpp*)
+    if ! [ -x "$(command -v $FORTRAN_CPP)" ]; then
+	echo
+	echo cpp from gcc homebrew missing
+	echo homebrew cpp is required for building Elpa
+	echo
+	exit 1
+    else
+	echo FORTRAN_CPP is $FORTRAN_CPP
+    fi
+fi
+if [[ "$FC" = "ftn"  ]] ; then
+    MPIF90="ftn"
+    MPICC="cc"
+else
+    if ! [ -x "$(command -v mpif90)" ]; then
+	echo
+	echo mpif90 not installed
+	echo mpif90 is required for building Elpa
+	echo
+	exit 1
+    else
+	MPIF90="mpif90"
+        MPICC=mpicc
+	#fix include path
+	FCFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`"
+	CFLAGS+="-I`${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include`"
+    fi
+fi
+if [[  -z "${FC}" ]]; then
+    FC=$($MPIF90 -show|cut -d " " -f 1)
+fi
+
+if [[  -z "${BLAS_SIZE}" ]]; then
+   BLAS_SIZE=8
+fi
+if [[ ${BLAS_SIZE} == 8 ]]; then
+  sixty4_int+=" --enable-64bit-integer-math-support "
+
+else
+  sixty4_int+=" "
+fi
+
+if [[   -z "${CC}" ]]; then
+    CC=cc
+fi
+if [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then
+    GOTCLANG=1
+else
+    GOTCLANG=$( "$MPICC" -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
+fi
+if [[ ${GOTCLANG} == "1" ]] ; then
+#    if [[ ${UNAME_S} == Linux ]]; then
+#	export FORTRAN_CPP=/usr/bin/cpp
+#    fi
+    CFLAGS+=" -Wno-error=implicit-function-declaration "
+fi
+# check gfortran version for arg check
+GFORTRAN_EXTRA=$(echo $FC | cut -c 1-8)
+if [[ ${GFORTRAN_EXTRA} == gfortran ]] || [[ ${PE_ENV} == GNU ]] || [[ ${FC} == flang ]] || [[ ${PE_ENV} == AOCC ]]; then
+    let GFOVERSIONGT7=$(expr `${FC} -dumpversion | cut -f1 -d.` \> 7)
+    if [[ ${GFOVERSIONGT7} == 1 ]]; then
+	FCFLAGS+=' -std=legacy '
+    fi
+  sixty4_int+=" --disable-mpi-module "
+fi
+if [[ ${FC} == nvfortran ]]  || [[ ${PE_ENV} == NVIDIA ]] ; then
+    sixty4_int+=" --disable-mpi-module "
+fi
+if [[ ${FC} == ifort ]]  || [[ ${PE_ENV} == INTEL ]] ; then
+    FCFLAGS+=' -fpp'
+    FCFLAGS+=" -fPIC"
+    CFLAGS+=" -fPIC"
+    #force CC=gcc
+    export I_MPI_CC=gcc
+    export I_MPI_FC=ifort
+    export CC=gcc
+    MYLINK+=" -fPIC"
+fi
+
+if [[  -z "${FORCETARGET}" ]]; then
+FORCETARGET="-disable-sse -disable-sse-assembly --disable-avx --disable-avx2  --disable-avx512  "
+fi #FORCETARGET
+if [[ "${USE_HWOPT}" == "1" ]] && [[ "${USE_HWOPT}" == "y" ]] &&[[ "${USE_HWOPT}" != "Y" ]] && [[ ${UNAME_S} == Linux ]]; then
+if [[ ${UNAME_S} == Linux ]]; then
+    CPU_FLAGS=$(cat /proc/cpuinfo | grep flags |tail -n 1)
+    CPU_FLAGS_2=$(cat /proc/cpuinfo | grep flags |tail -n 1)
+elif [[ ${UNAME_S} == Darwin ]]; then
+    CPU_FLAGS=$(/usr/sbin/sysctl -n machdep.cpu.features)
+    CPU_FLAGS_2=$(/usr/sbin/sysctl -n machdep.cpu.leaf7_features)
+fi
+  GOTSSE2=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /sse2/   {print "Y"}')
+   GOTAVX=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /avx/    {print "Y"}')
+  GOTAVX2=$(echo ${CPU_FLAGS_2} | tr  'A-Z' 'a-z'| awk ' /avx2/   {print "Y"}')
+GOTAVX512=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /avx512f/{print "Y"}')
+GOTCLZERO=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /clzero/{print "Y"}')
+if [[ ${CC} == icc ]] ; then
+    CFLAGS+=" -xhost "
+elif [[ ${CC} == nvc ]]  || [[ ${PE_ENV} == NVIDIA ]] ; then
+    CFLAGS+=" -tp native"
+elif [[ ${CC} == gcc ]] || [[ ${GOTCLANG} == "1" ]] || [[ ${CC} == cc ]]; then
+    CFLAGS+=" -mtune=native -march=native "
+fi    
+    if [[ "${GOTAVX}" == "Y" ]]; then
+	echo "using AVX instructions"
+	FORCETARGET=" --disable-sse-assembly --enable-avx --disable-avx2  --disable-avx512  "
+    fi
+    if [[ "${GOTAVX2}" == "Y" ]]; then
+	echo "using AVX2 instructions"
+	FORCETARGET=" --enable-sse-assembly --enable-avx --enable-avx2  --disable-avx512  "
+#	CFLAGS+=" -mmmx -msse -msse2 -msse3 -mssse3 -msse4.1 -msse4.2 -maes -mavx -mfma -mavx2 "
+    fi
+    if [[ "${GOTAVX512}" == "Y" ]]; then
+	echo "using AVX512 instructions"
+	FORCETARGET=" --disable-sse-assembly --enable-avx --enable-avx2  --enable-avx512 "
+    fi
+#    if [[ ! -z ${USE_KNL} ]]; then
+#	if [[ ${FC} == ifort ]] || [[ ${PE_ENV} == INTEL ]]; then
+#	echo "using compiling for KNL "
+#	sixty4_int+=" --enable-cross-compile --host=x86_64-unknown-linux-gnu "
+#	CFLAGS+=" -xMIC-AVX512 "
+#	FCFLAGS+=" -xMIC-AVX512 "
+##	FORCETARGET=" --disable-sse-assembly --disable-avx --disable-avx2  --enable-avx512 "
+#	FORCETARGET=" "
+#	fi
+#    fi
+fi #USE_HWOPT
+if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then
+    if [[ "$(expr `${CC} -dumpversion | cut -f1 -d.` \< 8)" == 1 ]]; then
+	echo
+	echo you have gcc version $(${CC} -dumpversion | cut -f1 -d.)
+	echo gcc version 8 and later needed for elpa
+	echo
+	exit 1
+    fi
+fi
+## check gcc version for skylake
+#let GCCVERSIONGT5=$(expr `${CC} -dumpversion | cut -f1 -d.` \> 5)
+#if [[ "$FORCETARGET" == *"SKYLAKEX"* ]]; then
+#    if [[ ${GCCVERSIONGT5} != 1 ]]; then
+#	echo
+#	echo you have gcc version $(${CC} -dumpversion | cut -f1 -d.)
+#	echo gcc version 6 and later needed for skylake
+#	echo
+#	exit 1
+#    fi
+#fi
+
+if [ ! -f  configure ]; then
+    sh ./autogen.sh
+fi    
+mkdir -p build
+cd build
+if [[ !  -z "${BUILD_SCALAPACK}" ]]; then
+    MYLINK+=" -L${NWCHEM_TOP}/src/libext/lib -lnwc_scalapack"
+fi
+if [[ !  -z "${BUILD_OPENBLAS}" ]]; then
+    MYLINK+=" -L${NWCHEM_TOP}/src/libext/lib -lnwc_openblas -lpthread"
+fi
+if [[ !  -z "${SCALAPACK_LIB}" ]]; then
+    MYLINK+=" ${SCALAPACK_LIB} "
+fi
+if [[ !  -z "${LAPACK_LIB}" ]]; then
+    MYLINK+=" ${LAPACK_LIB} "
+fi
+if [[ !  -z "${BLASOPT}" ]]; then
+    MYLINK+=" ${BLASOPT} "
+fi
+export CFLAGS
+export FCFLAGS
+echo FCFLAGS is $FCFLAGS
+echo CFLAGS is $CFLAGS
+echo 64ints is $sixty4_int
+echo MYLINK is "${MYLINK}"
+export SCALAPACK_FCFLAGS="${MYLINK}"
+export SCALAPACK_LDFLAGS="${MYLINK}"
+export LIBS="${MYLINK}"
+export    FC=$MPIF90
+export CC=$MPICC
+../configure \
+    $sixty4_int \
+  --disable-option-checking \
+ --disable-dependency-tracking \
+ --disable-shared --enable-static  \
+ ${FORCETARGET} \
+--prefix=${NWCHEM_TOP}/src/libext
+unset LIBS
+unset FCFLAGS
+unset CFLAGS
+#unset I_MPI_CC
+#unset CC
+#unset FC
+#unset MPIF90
+#unset MPICC
+unset SCALAPACK_FCFLAGS
+unset SCALAPACK_LDFLAGS
+MYFC=$($MPIF90 -show|cut -d " " -f 1)
+if [[ "${FORTRAN_CPP}" != "" ]] ; then
+    make V=0 -j4
+    make V=0 -j4 install
+#    make V=0 -j4 install-libLTLIBRARIES install-data
+else    
+    top_srcdir=`pwd`/..
+    make V=0 FC="${top_srcdir}/remove_xcompiler ${top_srcdir}/manual_cpp $MPIF90" -j4
+    make V=0 FC="${top_srcdir}/remove_xcompiler ${top_srcdir}/manual_cpp $MPIF90" -j4 install
+fi
+
+if [[ "$?" != "0" ]]; then
+    echo " "
+    echo "Elpa compilation failed"
+    echo " "
+    exit 1
+fi
+ln -sf ${NWCHEM_TOP}/src/libext/lib/libelpa.a  ${NWCHEM_TOP}/src/libext/lib/libnwc_elpa.a
+ln -sf ${NWCHEM_TOP}/src/libext/include/elpa-${SHORTVERSION}  ${NWCHEM_TOP}/src/libext/include/elpa
diff --git a/src/libext/libxc/GNUmakefile b/src/libext/libxc/GNUmakefile
new file mode 100644
index 00000000000..59045b817cf
--- /dev/null
+++ b/src/libext/libxc/GNUmakefile
@@ -0,0 +1,19 @@
+#$Id$
+# makefile,v 1.8 1994/12/05 20:37:08 og845 Exp
+
+# $Id: GNUmakefile 26876 2015-02-24 06:32:05Z edo $
+
+include ../../config/makefile.h
+
+install/lib/libxc.a:
+	./build_libxc.sh 
+
+LIB_TARGETS += libxc
+
+include ../../config/makelib.h
+
+clean:
+	@rm -rf  libxc* install 
+
+
+
diff --git a/src/libext/libxc/build_libxc.sh b/src/libext/libxc/build_libxc.sh
new file mode 100755
index 00000000000..39dce910c21
--- /dev/null
+++ b/src/libext/libxc/build_libxc.sh
@@ -0,0 +1,125 @@
+#!/usr/bin/env bash
+#set -x
+get_cmake38(){
+	UNAME_S=$(uname -s)
+	if [[ ${UNAME_S} == "Linux" ]] || [[ ${UNAME_S} == "Darwin" ]] && [[ $(uname -m) == "x86_64" ]] ; then
+	    CMAKE_VER=3.16.8
+	    rm -f cmake-${CMAKE_VER}-${UNAME_S}-x86_64.tar.gz
+	    curl -L https://github.com/Kitware/CMake/releases/download/v${CMAKE_VER}/cmake-${CMAKE_VER}-${UNAME_S}-x86_64.tar.gz -o cmake-${CMAKE_VER}-${UNAME_S}-x86_64.tar.gz
+	    tar xzf cmake-${CMAKE_VER}-${UNAME_S}-x86_64.tar.gz
+	    if [[ ${UNAME_S} == "Darwin" ]] ;then
+		CMAKE=`pwd`/cmake-${CMAKE_VER}-${UNAME_S}-x86_64/CMake.app/Contents/bin/cmake
+	    else
+		CMAKE=`pwd`/cmake-${CMAKE_VER}-${UNAME_S}-x86_64/bin/cmake
+	    fi
+	    return 0
+	else
+	    return 1
+	fi
+
+}
+
+check_tgz() {
+    myexit=0
+    [ -f $1 ] && gunzip -t $1 > /dev/null && myexit=1
+    echo $myexit
+}
+
+VERSION=5.1.7
+TGZ=libxc-${VERSION}.tar.gz
+if [ `check_tgz $TGZ` == 1 ]; then
+    echo "using existing $TGZ"
+else
+    echo "downloading $TGZ"
+    curl -L https://gitlab.com/libxc/libxc/-/archive/${VERSION}/libxc-${VERSION}.tar.gz -o $TGZ
+    if [ `check_tgz $TGZ` != 1 ]; then
+	rm -f libxc-${VERSION}.tar.gz
+	curl -L https://github.com/ElectronicStructureLibrary/libxc/archive/refs/tags/${VERSION}.tar.gz -o $TGZ
+	if [ `check_tgz $TGZ` != 1 ]; then
+	    echo
+	    echo libxc download failed
+	    echo
+	    exit 1
+	fi
+    fi
+fi
+
+tar -xzf libxc-${VERSION}.tar.gz
+ln -sf libxc-${VERSION} libxc
+
+if [[  -z "${CC}" ]]; then
+    CC=cc
+fi
+if [[  -z "${FC}" ]]; then
+#FC not defined. Look for gfortran
+    if [[ ! -x "$(command -v gfortran)" ]]; then
+	echo ' '
+	echo 'please define FC to compile libxc'
+	echo ' '
+	exit 1
+    else
+	echo 'FC not defined, defaulting FC=gfortran'
+	FC=gfortran
+    fi
+fi
+
+if [[ -z "${CMAKE}" ]]; then
+    #look for cmake
+    if [[ -z "$(command -v cmake)" ]]; then
+	get_cmake38
+	status=$?
+	if [ $status -ne 0 ]; then
+	    echo cmake required to build libxc
+	    echo Please install cmake
+	    echo define the CMAKE env. variable
+	    exit 1
+	fi
+    else
+	CMAKE=cmake
+    fi
+fi
+CMAKE_VER_MAJ=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f1)
+CMAKE_VER_MIN=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f2)
+echo CMAKE_VER is ${CMAKE_VER_MAJ} ${CMAKE_VER_MIN}
+if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ > 2) && (CMAKE_VER_MIN < 8))); then
+    get_cmake38
+    status=$?
+    if [ $status -ne 0 ]; then
+	echo cmake required to build scalapack
+	echo Please install cmake
+	echo define the CMAKE env. variable
+	exit 1
+    fi
+fi
+
+cd libxc
+# patch pk09 to avoid compiler  memory problems
+patch -p0 -N < ../pk09.patch
+mkdir -p build
+cd build
+if [[ -z "${NWCHEM_TOP}" ]]; then
+#    DIRQA=`dirname "$0"`
+    MYPWD=`pwd`
+#    echo DIRQ $DIRQA
+    NWCHEM_TOP=`echo ${MYPWD} | sed -e 's/\/src.*//' `
+fi
+echo @@ NWCHEM_TOP @@ $NWCHEM_TOP
+if [[ ! -z $NWCHEM_TARGET && $NWCHEM_TARGET == "LINUX" ]] ; then
+    if [[ `uname -m` == x86_64 ]] ; then
+	ldflags=-m32
+	cflags=-m32
+	fcflags=-m32
+    fi
+else
+    ldflags=" "
+    cflags=" "
+    fcflags=" "
+fi
+rm -rf libxc/build
+$CMAKE -E env CFLAGS="$cflags" LDFLAGS="$ldflags" FCFLAGS="$fcflags" FFLAGS="$fcflags" \
+$CMAKE  -DCMAKE_INSTALL_PREFIX=${NWCHEM_TOP}/src/libext/libxc/install -DCMAKE_C_COMPILER=$CC -DENABLE_FORTRAN=ON -DCMAKE_Fortran_COMPILER=$FC -DDISABLE_KXC=OFF \
+-DCMAKE_INSTALL_LIBDIR="lib" -DCMAKE_BUILD_TYPE=Release ..
+
+make -j2 | tee make.log
+make install
+
diff --git a/src/libext/libxc/pk09.patch b/src/libext/libxc/pk09.patch
new file mode 100644
index 00000000000..a196c8975b9
--- /dev/null
+++ b/src/libext/libxc/pk09.patch
@@ -0,0 +1,10 @@
+--- src/maple2c/lda_exc/lda_c_pk09.c.org    2021-07-19 18:57:43.524878069 -0700
++++ src/maple2c/lda_exc/lda_c_pk09.c    2021-07-19 18:58:34.269158837 -0700
+@@ -1639,6 +1639,7 @@
+ }
+
+
++#pragma GCC optimization_level 0
+ static inline void
+ func_pol(const xc_func_type *p, int order, const double *rho , double *zk LDA_OUT_PARAMS_NO_EXC(XC_COMMA double *, ))
+ {
diff --git a/src/libext/mpich/build_mpich.sh b/src/libext/mpich/build_mpich.sh
index fcbcc94afbd..65c1a2c83ce 100755
--- a/src/libext/mpich/build_mpich.sh
+++ b/src/libext/mpich/build_mpich.sh
@@ -1,9 +1,9 @@
-#!/bin/bash 
+#!/usr/bin/env bash
 rm -rf mpich*
-VERSION=3.4
+#VERSION=3.4.2
+VERSION=3.3.2
 curl -L http://www.mpich.org/static/downloads/${VERSION}/mpich-${VERSION}.tar.gz -o mpich.tgz
 tar xzf mpich.tgz
-#patch -p0 < mpistruct.patch
 ln -sf mpich-${VERSION} mpich
 cd mpich
 GNUMAJOR=`$FC -dM -E - < /dev/null 2> /dev/null | grep __GNUC__ |cut -c18-`
@@ -14,7 +14,7 @@ fi
 unset F90
 unset F90FLAGS
 echo 'using FFLAGS=' $FFLAGS
-./configure --prefix=`pwd`/../.. --enable-fortran=all --disable-shared --disable-cxx --disable-romio --with-pm=gforker --with-device=ch3:nemesis
+./configure --prefix=`pwd`/../.. --enable-fortran=all --disable-shared --disable-cxx --enable-romio --with-pm=gforker --with-device=ch3:nemesis --disable-cuda --disable-opencl --enable-silent-rules  --enable-fortran=all
 mkdir -p ../../../lib
 make -j3
 make install
diff --git a/src/libext/openblas/arm64_fopt.patch b/src/libext/openblas/arm64_fopt.patch
index dc52faea81d..600be9f33d8 100644
--- a/src/libext/openblas/arm64_fopt.patch
+++ b/src/libext/openblas/arm64_fopt.patch
@@ -1,113 +1,154 @@
---- Makefile.arm64.org	2020-12-12 09:19:29.000000000 -0800
-+++ Makefile.arm64	2021-04-16 10:27:05.000000000 -0700
-@@ -1,28 +1,38 @@
- 
+--- Makefile.arm64.org	2021-09-13 12:32:56.075397000 -0700
++++ Makefile.arm64	2021-09-13 12:33:41.513710000 -0700
+@@ -1,35 +1,35 @@
+ ifneq ($(C_COMPILER), PGI)
  ifeq ($(CORE), ARMV8)
  CCOMMON_OPT += -march=armv8-a
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8-a
  endif
-+endif
+ endif
  
  ifeq ($(CORE), CORTEXA53)
  CCOMMON_OPT += -march=armv8-a -mtune=cortex-a53
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8-a -mtune=cortex-a53
  endif
-+endif
+ endif
  
  ifeq ($(CORE), CORTEXA57)
  CCOMMON_OPT += -march=armv8-a -mtune=cortex-a57
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8-a -mtune=cortex-a57
  endif
-+endif
+ endif
  
  ifeq ($(CORE), CORTEXA72)
  CCOMMON_OPT += -march=armv8-a -mtune=cortex-a72
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8-a -mtune=cortex-a72
  endif
-+endif
+ endif
  
  ifeq ($(CORE), CORTEXA73)
  CCOMMON_OPT += -march=armv8-a -mtune=cortex-a73
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8-a -mtune=cortex-a73
  endif
-+endif
- 
- # Use a72 tunings because Neoverse-N1 is only available
- # in GCC>=9
-@@ -30,51 +40,71 @@
+ endif
+@@ -40,18 +40,18 @@
  ifeq ($(GCCVERSIONGTEQ7), 1)
  ifeq ($(GCCVERSIONGTEQ9), 1)
  CCOMMON_OPT += -march=armv8.2-a -mtune=neoverse-n1
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8.2-a -mtune=neoverse-n1
-+endif
+ endif
  else
  CCOMMON_OPT += -march=armv8.2-a -mtune=cortex-a72
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8.2-a -mtune=cortex-a72
  endif
-+endif
+ endif
  else
  CCOMMON_OPT += -march=armv8-a -mtune=cortex-a72
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8-a -mtune=cortex-a72
  endif
  endif
-+endif
+@@ -62,18 +62,18 @@
+ ifeq ($(GCCVERSIONGTEQ7), 1)
+ ifeq ($(GCCVERSIONGTEQ8), 1)
+ CCOMMON_OPT += -march=armv8.2-a -mtune=cortex-a55
+-ifneq ($(F_COMPILER), NAG)
++ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
+ FCOMMON_OPT += -march=armv8.2-a -mtune=cortex-a55
+ endif
+ else
+ CCOMMON_OPT += -march=armv8.2-a -mtune=cortex-a53
+-ifneq ($(F_COMPILER), NAG)
++ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
+ FCOMMON_OPT += -march=armv8.2-a -mtune=cortex-a53
+ endif
+ endif
+ else
+ CCOMMON_OPT += -march=armv8-a -mtune=cortex-a53
+-ifneq ($(F_COMPILER), NAG)
++ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
+ FCOMMON_OPT += -march=armv8-a -mtune=cortex-a53
+ endif
+ endif
+@@ -81,21 +81,21 @@
  
  ifeq ($(CORE), THUNDERX)
  CCOMMON_OPT += -march=armv8-a -mtune=thunderx
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8-a -mtune=thunderx
  endif
-+endif
+ endif
  
  ifeq ($(CORE), FALKOR)
  CCOMMON_OPT += -march=armv8-a -mtune=falkor
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8-a -mtune=falkor
  endif
-+endif
+ endif
  
  ifeq ($(CORE), THUNDERX2T99)
  CCOMMON_OPT += -march=armv8.1-a -mtune=thunderx2t99
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8.1-a -mtune=thunderx2t99
  endif
-+endif
- 
+ endif
+@@ -103,12 +103,12 @@
  ifeq ($(CORE), THUNDERX3T110)
  ifeq ($(GCCVERSIONGTEQ10), 1)
  CCOMMON_OPT += -march=armv8.3-a -mtune=thunderx3t110
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8.3-a -mtune=thunderx3t110
-+endif
+ endif
  else
  CCOMMON_OPT += -march=armv8.1-a -mtune=thunderx2t99
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8.1-a -mtune=thunderx2t99
  endif
  endif
-+endif
+@@ -116,7 +116,7 @@
  
  ifeq ($(CORE), VORTEX)
  CCOMMON_OPT += -march=armv8.3-a
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8.3-a
  endif
-+endif
- 
+ endif
+@@ -124,7 +124,7 @@
  ifeq ($(GCCVERSIONGTEQ9), 1)
  ifeq ($(CORE), TSV110)
  CCOMMON_OPT += -march=armv8.2-a -mtune=tsv110
+-ifneq ($(F_COMPILER), NAG)
 +ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
  FCOMMON_OPT += -march=armv8.2-a -mtune=tsv110
  endif
  endif
-+endif
- 
+@@ -133,7 +133,7 @@
+ ifeq ($(GCCVERSIONGTEQ9), 1)
+ ifeq ($(CORE), EMAG8180)
+ CCOMMON_OPT += -march=armv8-a -mtune=emag
+-ifneq ($(F_COMPILER), NAG)
++ifneq ($(F_COMPILER),$(findstring $(F_COMPILER),PGI NAG))
+ FCOMMON_OPT += -march=armv8-a -mtune=emag
+ endif
+ endif
diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
index b9557867df8..5247f53504b 100755
--- a/src/libext/openblas/build_openblas.sh
+++ b/src/libext/openblas/build_openblas.sh
@@ -1,7 +1,7 @@
 #!/usr/bin/env bash
-set -v
+#set -v
 arch=`uname -m`
-VERSION=0.3.15
+VERSION=0.3.18
 #COMMIT=974acb39ff86121a5a94be4853f58bd728b56b81
 BRANCH=develop
 if [ -f  OpenBLAS-${VERSION}.tar.gz ]; then
@@ -19,9 +19,9 @@ tar xzf OpenBLAS-${VERSION}.tar.gz
 ln -sf OpenBLAS-${VERSION} OpenBLAS
 cd OpenBLAS
 # patch for apple clang -fopenmp
-patch -p0 < ../clang_omp.patch
+patch -p0 -s -N < ../clang_omp.patch
 # patch for pgi/nvfortran missing -march=armv8
-patch -p0 < ../arm64_fopt.patch
+patch -p0 -s -N < ../arm64_fopt.patch
 if [[  -z "${FORCETARGET}" ]]; then
 FORCETARGET=" "
 UNAME_S=$(uname -s)
@@ -36,10 +36,15 @@ fi
    GOTAVX=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /avx/    {print "Y"}')
   GOTAVX2=$(echo ${CPU_FLAGS_2} | tr  'A-Z' 'a-z'| awk ' /avx2/   {print "Y"}')
 GOTAVX512=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /avx512f/{print "Y"}')
+GOTCLZERO=$(echo ${CPU_FLAGS}   | tr  'A-Z' 'a-z'| awk ' /clzero/{print "Y"}')
 if [[ "${GOTAVX2}" == "Y" ]]; then
     echo "forcing Haswell target when AVX2 is available"
     FORCETARGET=" TARGET=HASWELL "
 fi
+if [[ "${GOTCLZERO}" == "Y" ]]; then
+    echo "forcing Zen target when CLZERO is available"
+    FORCETARGET=" TARGET=ZEN "
+fi
 if [[ "${GOTAVX512}" == "Y" ]]; then
     echo "forcing Haswell target on SkyLake"
     FORCETARGET=" TARGET=HASWELL "
@@ -61,12 +66,56 @@ else
 fi
 if [ -n "${USE_DYNAMIC_ARCH}" ]; then
     FORCETARGET+="DYNAMIC_ARCH=1 DYNAMIC_OLDER=1"
-fi    
+fi
+#cray ftn wrapper
+if [[ ${FC} == ftn ]]; then
+    FCORG=ftn
+    CRAY_ACCEL_TARGET_ORG=$CRAY_ACCEL_TARGET
+    unset CRAY_ACCEL_TARGET
+    if [[ ${PE_ENV} == PGI ]]; then
+          FC=pgf90
+#          _CC=pgcc
+    fi
+    if [[ ${PE_ENV} == INTEL ]]; then
+	FC=ifort
+    fi
+    if [[ ${PE_ENV} == GNU ]]; then
+	FC=gfortran
+    fi
+    if [[ ${PE_ENV} == AOCC ]]; then
+	FC=flang
+    fi
+    if [[ ${PE_ENV} == NVIDIA ]]; then
+	FC=nvfortran
+        FORCETARGET+=' CC=gcc '
+	CC=gcc
+	unset CPATH
+    fi
+    if [[ ${PE_ENV} == CRAY ]]; then
+#	echo ' '
+#	echo 'openblas installation not ready for crayftn '
+#	echo ' '
+	if ! [ -x "$(command -v gfortran)" ]; then
+	    echo " please load the gcc module (not prgenv)"
+	    echo " by executing"
+	    echo "     module load gcc "
+	    echo " "
+	    exit 1
+	fi
+	FC=gfortran
+	CCORG=${CC}
+	CC=clang
+	export PATH=/opt/cray/pe/cce/default/cce-clang/x86_64/bin:$PATH
+        FORCETARGET+=' FC=gfortran CC=clang '
+#	exit 1
+#        exit 1
+    fi
+fi
 if [[ -n ${FC} ]] &&  [[ ${FC} == xlf ]] || [[ ${FC} == xlf_r ]] || [[ ${FC} == xlf90 ]]|| [[ ${FC} == xlf90_r ]]; then
     FORCETARGET+=" CC=gcc "
     _FC=xlf
     LAPACK_FPFLAGS_VAL=" -qstrict=ieeefp -O2 -g" 
-elif  [[ -n ${FC} ]] && [[ "${FC}" == "flang" ]]; then
+elif  [[ -n ${FC} ]] && [[ "${FC}" == "flang" ]] || [[ "${FC}" == "amdflang" ]]; then
     FORCETARGET+=' F_COMPILER=FLANG '
     LAPACK_FPFLAGS_VAL=" -O1 -g -Kieee"
 elif  [[ -n ${FC} ]] && [[ "${FC}" == "pgf90" ]] || [[ "${FC}" == "nvfortran" ]]; then
@@ -87,7 +136,9 @@ fi
 if [[   -z "${CC}" ]]; then
     CC=cc
 fi
-let GCCVERSIONGT5=$(expr `${CC} -dumpversion | cut -f1 -d.` \> 5)
+if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] ; then
+    let GCCVERSIONGT5=$(expr `${CC} -dumpversion | cut -f1 -d.` \> 5)
+fi
 # check gcc version for skylake
 if [[ "$FORCETARGET" == *"SKYLAKEX"* ]]; then
     if [[ ${GCCVERSIONGT5} != 1 ]]; then
@@ -107,8 +158,12 @@ fi
 echo arch is "$arch"
 if [[ "$arch" == "ppc64le" ]]; then
 if [[ ${GCCVERSIONGT5} != 1 ]]; then
-    echo gcc version 6 and later needed for ppc64le
-    exit 1
+       echo
+       echo gcc version 6 and later needed for ppc64le
+       echo please specify CC=gcc
+       echo where the gcc version is 6 or later
+       echo
+       exit 1
 fi
     THREADOPT="0"
 else
@@ -122,11 +177,22 @@ if [[  ! -z "${USE_OPENMP}" ]]; then
     unset USE_OPENMP
     NWCHEM_USE_OPENMP=1
 fi
-echo make $FORCETARGET  LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL  INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT  libs netlib -j4
+echo make $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL  INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT  libs netlib -j4
+echo
+echo OpenBLAS compilation in progress
+echo output redirected to libext/openblas/Openblas/openblas.log
+echo
 if [[ ${_FC} == xlf ]]; then
- make FC="xlf -qextname" $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4
+ make FC="xlf -qextname" $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log
 else
- make $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4
+ make $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT" libs netlib -j4 >& openblas.log
+fi
+if [[ "$?" != "0" ]]; then
+    tail -500 openblas.log
+    echo " "
+    echo "OpenBLAS compilation failed"
+    echo " "
+    exit 1
 fi
 
 mkdir -p ../../lib
@@ -135,3 +201,12 @@ cp libopenblas.a ../../lib/libnwc_openblas.a
 if [[  ! -z "${NWCHEM_USE_OPENMP}" ]]; then
     export USE_OPENMP=1
 fi
+if [[ -n ${FCORG} ]]; then
+    FC=${FCORG}
+fi
+if [[ -n ${CCORG} ]]; then
+    CC=${CCORG}
+fi
+if [[ -n ${CRAY_ACCEL_TARGET_ORG} ]]; then
+    CRAY_ACCEL_TARGET=$CRAY_ACCEL_TARGET_ORG
+fi
diff --git a/src/libext/scalapack/build_scalapa.sh b/src/libext/scalapack/build_scalapa.sh
index 6932d298f1a..995caf8a541 100755
--- a/src/libext/scalapack/build_scalapa.sh
+++ b/src/libext/scalapack/build_scalapa.sh
@@ -1,4 +1,26 @@
 #!/usr/bin/env bash
+get_cmake_master(){
+    CMAKE_COMMIT=09dd52c9d2684e933a3e013abc4f6848cb1befbf
+    if [[ -f "cmake-$CMAKE_COMMIT.zip" ]]; then
+	echo "using existing"  "cmake-$CMAKE_COMMIT.zip"
+    else
+	curl -L https://gitlab.kitware.com/cmake/cmake/-/archive/$CMAKE_COMMIT.zip -o cmake-$CMAKE_COMMIT.zip
+    fi
+    unzip -n -q cmake-$CMAKE_COMMIT.zip
+    mkdir -p  cmake-$CMAKE_COMMIT/build
+    cd cmake-$CMAKE_COMMIT/build
+    if [[ -x "$(command -v cmake)" ]]; then
+        cmake -DBUILD_CursesDialog=OFF -DBUILD_TESTING=OFF -DBUILD_QtDialog=OFF -DCMAKE_INSTALL_PREFIX=`pwd`/.. ../
+    else
+	../bootstrap --parallel=4 --prefix=`pwd`/..
+    fi
+    make -j4
+    make -j4 install
+    CMAKE=`pwd`/../bin/cmake
+    ${CMAKE} -version
+    cd ../..
+    return 0
+}
 get_cmake38(){
 	UNAME_S=$(uname -s)
 	if [[ ${UNAME_S} == "Linux" ]] || [[ ${UNAME_S} == "Darwin" ]] && [[ $(uname -m) == "x86_64" ]] ; then
@@ -17,19 +39,9 @@ get_cmake38(){
 	fi
 
 }
-MPICC=mpicc
 if [[ "$FC" = "ftn"  ]] ; then
     MPIF90="ftn"
-    # ugly hack to get mpicc on cray
-    if [[  -z "${INTEL_PATH}" ]]; then
-	echo
-	echo Intel compilers not loaded
-	echo please execute "module load intel" for building Scalapack
-	echo
-	exit 1
-    else
-	MPICC=$INTEL_PATH/linux/mpi/intel64/bin/mpicc
-    fi
+    MPICC="cc"
 else
     if ! [ -x "$(command -v mpif90)" ]; then
 	echo
@@ -39,6 +51,7 @@ else
 	exit 1
     else
 	MPIF90="mpif90"
+        MPICC=mpicc
     fi
 fi
 if [[  -z "${FC}" ]]; then
@@ -49,6 +62,9 @@ if [[  -z "${NWCHEM_TOP}" ]]; then
     dir2=$(dirname "$dir3")
     NWCHEM_TOP=$(dirname "$dir2")
 fi
+if [[ "$FC" = "ftn"  ]] || [[ ! -z "$USE_CMAKE_MASTER" ]] ; then
+    get_cmake_master
+else
 if [[ -z "${CMAKE}" ]]; then
     #look for cmake
     if [[ -z "$(command -v cmake)" ]]; then
@@ -64,6 +80,7 @@ if [[ -z "${CMAKE}" ]]; then
 	CMAKE=cmake
     fi
 fi
+fi
 CMAKE_VER_MAJ=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f1)
 CMAKE_VER_MIN=$(${CMAKE} --version|cut -d " " -f 3|head -1|cut -d. -f2)
 echo CMAKE_VER is ${CMAKE_VER_MAJ} ${CMAKE_VER_MIN}
@@ -110,7 +127,8 @@ fi
 #svn co --non-interactive --trust-server-cert https://icl.utk.edu/svn/scalapack-dev/scalapack/trunk/ scalapack
 VERSION=2.1.0
 #curl -L https://github.com/Reference-ScaLAPACK/scalapack/archive/v${VERSION}.tar.gz -o scalapack.tgz
-COMMIT=bc6cad585362aa58e05186bb85d4b619080c45a9
+#COMMIT=bc6cad585362aa58e05186bb85d4b619080c45a9
+COMMIT=ea5d20668a6b8bbee645b7ffe44623c623969d33
 rm -rf scalapack 
 if [[ -f "scalapack-$COMMIT.zip" ]]; then
     echo "using existing"  "scalapack-$COMMIT.zip"
@@ -132,14 +150,18 @@ fi
 if [[  -z "$USE_DCOMBSSQ" ]]; then
     patch -p0 -s -N < ../dcombssq.patch
 fi
+patch -p0 -s -N < ../cmake.patch
 #curl -LJO https://github.com/Reference-ScaLAPACK/scalapack/commit/189c84001bcd564296a475c5c757afc9f337e828.patch
 #patch -p1 < 189c84001bcd564296a475c5c757afc9f337e828.patch
+rm -rf build
 mkdir -p build
 cd build
 if  [[ -n ${FC} ]] &&   [[ ${FC} == xlf ]] || [[ ${FC} == xlf_r ]] || [[ ${FC} == xlf90 ]]|| [[ ${FC} == xlf90_r ]]; then
     Fortran_FLAGS=" -qintsize=4 -qextname "
 elif [[ -n ${FC} ]] &&   [[ ${FC} == ftn ]]; then
-    Fortran_FLAGS="-O2 -g -axCORE-AVX2"
+    if [[ ${PE_ENV} == INTEL ]]; then
+	Fortran_FLAGS="-O2 -g -axCORE-AVX2"
+    fi
 #elif [[ -n ${FC} ]] &&   [[ ${FC} == flang ]]; then
 # unset FC=flang since cmake gets lost
 #       unset FC
@@ -153,24 +175,83 @@ if [[ ${GOTCLANG} == "1" ]] ; then
     C_FLAGS=" -Wno-error=implicit-function-declaration "
 fi
 echo "SCALAPACK_SIZE" is $SCALAPACK_SIZE
+if [[ ${FC} == ftn ]]; then
+    if [[ ${PE_ENV} == PGI ]]; then
+          FC=pgf90
+    fi
+    if [[ ${PE_ENV} == INTEL ]]; then
+	FC=ifort
+    fi
+    if [[ ${PE_ENV} == GNU ]]; then
+	FC=gfortran
+    fi
+    if [[ ${PE_ENV} == AOCC ]]; then
+	FC=flang
+    fi
+    if [[ ${PE_ENV} == NVIDIA ]]; then
+	FC=nvfortran
+    fi
+    if [[ ${PE_ENV} == CRAY ]]; then
+	FC=crayftn
+	CC=clang
+	#fix for libunwind.so link problem
+        export LD_LIBRARY_PATH=/opt/cray/pe/cce/$CRAY_FTN_VERSION/cce-clang/x86_64/lib:/opt/cray/pe/lib64/cce/:$LD_LIBRARY_PATH
+    fi
+fi
+FC_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh ${FC})
+if [[  -z "$PE_ENV"   ]] ; then
+    #check if mpif90 and FC are consistent
+    MPIF90_EXTRA=$(${NWCHEM_TOP}/src/config/strip_compiler.sh `${MPIF90} -show`)
+    if [[ $MPIF90_EXTRA != $FC_EXTRA ]]; then
+        echo which mpif90 is `which mpif90`
+        echo mpif90show `${MPIF90} -show`
+	echo FC and MPIF90 are not consistent
+	echo FC is $FC_EXTRA
+	echo MPIF90 is $MPIF90_EXTRA
+	exit 1
+    fi
+fi
 if [[  "$SCALAPACK_SIZE" == 8 ]] ; then
-    GFORTRAN_EXTRA=$(echo $FC | cut -c 1-8)
-    if  [[ ${FC} == gfortran ]] || [[ ${FC} == f95 ]] || [[ ${GFORTRAN_EXTRA} == gfortran ]] ; then
-    Fortran_FLAGS+=" -fdefault-integer-8 "
+    if  [[ ${FC} == f95 ]] || [[ ${FC_EXTRA} == gfortran ]] ; then
+    Fortran_FLAGS+=" -fdefault-integer-8 -w "
     elif  [[ ${FC} == xlf ]] || [[ ${FC} == xlf_r ]] || [[ ${FC} == xlf90 ]]|| [[ ${FC} == xlf90_r ]]; then
     Fortran_FLAGS=" -qintsize=8 -qextname "
+    elif  [[ ${FC} == crayftn ]]; then
+    Fortran_FLAGS=" -s integer64 -h nopattern"
     else
     Fortran_FLAGS+=" -i8 "
     fi
     C_FLAGS+=" -DInt=long"
 fi
+#skip argument check for gfortran
+if  [[ ${FC_EXTRA} == gfortran ]] || [[ ${FC} == f95 ]]; then
+    Fortran_FLAGS+=" -fPIC "
+    if [[ "$(expr `${FC} -dumpversion | cut -f1 -d.` \> 7)" == 1 ]]; then
+	Fortran_FLAGS+=" -std=legacy "
+    fi
+fi
+if [[ ${PE_ENV} == NVIDIA ]] || [[ ${FC} == nvfortran ]] ; then
+  Fortran_FLAGS+=" -fPIC "
+fi
 if [[ "$CRAY_CPU_TARGET" == "mic-knl" ]]; then
     module swap craype-mic-knl craype-haswell
     KNL_SWAP=1
 fi
 echo compiling with CC="$MPICC"  FC=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wno-dev ../ -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_C_FLAGS="$C_FLAGS"  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF  -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF  -DBLAS_openblas_LIBRARY="$BLASOPT"  -DBLAS_LIBRARIES="$BLASOPT"  -DLAPACK_openblas_LIBRARY="$BLASOPT"  -DLAPACK_LIBRARIES="$BLASOPT"
 CC="$MPICC"  FC=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wno-dev ../ -DCMAKE_BUILD_TYPE=RelWithDebInfo -DCMAKE_C_FLAGS="$C_FLAGS"  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF  -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF  -DBLAS_openblas_LIBRARY="$BLASOPT"  -DBLAS_LIBRARIES="$BLASOPT"  -DLAPACK_openblas_LIBRARY="$BLASOPT"  -DLAPACK_LIBRARIES="$BLASOPT"
-make V=0 -j3 scalapack/fast
+if [[ "$?" != "0" ]]; then
+    echo " "
+    echo "cmake failed"
+    echo " "
+    exit 1
+fi
+make V=0 -j4 scalapack/fast
+if [[ "$?" != "0" ]]; then
+    echo " "
+    echo "compilation failed"
+    echo " "
+    exit 1
+fi
 mkdir -p ../../../lib
 cp lib/libscalapack.a ../../../lib/libnwc_scalapack.a
 if [[ "$KNL_SWAP" == "1" ]]; then
diff --git a/src/libext/scalapack/cmake.patch b/src/libext/scalapack/cmake.patch
new file mode 100644
index 00000000000..3fb0ed0310b
--- /dev/null
+++ b/src/libext/scalapack/cmake.patch
@@ -0,0 +1,20 @@
+--- CMakeLists.txt.org	2021-06-25 19:06:34.000000000 -0700
++++ CMakeLists.txt	2021-06-25 19:06:53.000000000 -0700
+@@ -12,7 +12,7 @@
+ 
+ if (UNIX)
+    if ("${CMAKE_Fortran_COMPILER_ID}" STREQUAL "Intel")
+-      set( CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fltconsistency -fp_port" )
++      set( CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fltconsistency" )
+    endif ()
+ endif ()
+ 
+@@ -77,7 +77,7 @@
+ 
+ if (UNIX)
+    if ("${CMAKE_Fortran_COMPILER_ID}" STREQUAL "Intel")
+-      set( CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fltconsistency -fp_port" )
++      set( CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -fltconsistency" )
+    endif ()
+ endif ()
+ 
diff --git a/src/nwchem.F b/src/nwchem.F
index f15589fd55a..86116138693 100644
--- a/src/nwchem.F
+++ b/src/nwchem.F
@@ -135,6 +135,8 @@ program nwchem
 c     Initialize local memory allocator & global array tools
 C
       call ga_initialize_ltd(ma_sizeof(mt_dbl,global,mt_byte))
+      ! this must happen after GA and before MA!
+      call util_setup_gpu_affinity()
       if ( ga_uses_ma() ) then
         if (.not.ma_init(mt_dbl, stack, heap+global))
      &      call errquit('nwchem.F: ma_init failed (ga_uses_ma=T)',911,
diff --git a/src/nwdft/GNUmakefile b/src/nwdft/GNUmakefile
index c16dae10dad..a25aed8185d 100644
--- a/src/nwdft/GNUmakefile
+++ b/src/nwdft/GNUmakefile
@@ -7,7 +7,7 @@
 
  LIB_DEFINES =
 
-   SUBDIRS = include input_dft scf_dft scf_dft_cg so_dft coulomb xc util grid dftgrad lr_tddft lr_tddft_grad zora spec rt_tddft
+   SUBDIRS = include input_dft scf_dft scf_dft_cg so_dft coulomb xc util grid dftgrad lr_tddft lr_tddft_grad zora spec rt_tddft libxc
 LIB_INCLUDES = -I./include -I./grid
 
 HEADERS = ../ddscf/cosmo.fh
diff --git a/src/nwdft/dftgrad/dftg_gridv0.F b/src/nwdft/dftgrad/dftg_gridv0.F
index a9e38845c37..36287d87f1b 100644
--- a/src/nwdft/dftgrad/dftg_gridv0.F
+++ b/src/nwdft/dftgrad/dftg_gridv0.F
@@ -132,7 +132,7 @@ Subroutine dftgh_gridv0(rtdb, geom, ao_bas_han,ipol,nbf_ao,
       integer mbf_dchiffp
 c Daniel (2-6-13): Variable for doing restricted triplet gradients for
 c the XC-kernel term in TDDFT gradients
-      integer triplet
+      logical triplet
 c Daniel (2-7-13): Variable for the alternative approach to the dVxc*P
 c term in the TDDFT gradients.
       logical do_tddftvxc
@@ -308,12 +308,12 @@ Subroutine dftgh_gridv0(rtdb, geom, ao_bas_han,ipol,nbf_ao,
      &   call errquit(' exiting in dftg_gridv0: insuff stack',11,
      &       MA_ERR)
       nd_qwght = 1
-      if (ldew)nd_qwght = 3*n_per_rec*natoms
+      if (ldew.or.do_gxc)nd_qwght = 3*n_per_rec*natoms
       if (.not.MA_Push_get(mt_dbl,nd_qwght,'qwght',ld_qwght,id_qwght))
      &   call errquit(' exiting in dftg_gridv0: insuff stack',11,
      &       MA_ERR)
       nd_func=1
-      if (ldew) nd_func=n_per_rec
+      if (ldew.or.do_gxc) nd_func=n_per_rec
       if (.not.MA_Push_get(mt_dbl,nd_func,'func',lfunc,ifunc))
      &   call errquit(' exiting in dftg_gridv0: insuff stack',11,
      &       MA_ERR)
diff --git a/src/nwdft/grid/grid_acc_def.F b/src/nwdft/grid/grid_acc_def.F
index b69d87ea8ad..a3080b34a06 100644
--- a/src/nwdft/grid/grid_acc_def.F
+++ b/src/nwdft/grid/grid_acc_def.F
@@ -33,7 +33,7 @@ Subroutine grid_acc_def(rtdb)
      .                'gausleg','lebedev'/
       data grid_acc /
      .     1d-4,1d-5,1d-6,1d-7,1d-8,1d-10,
-     .     1d-8,1d-4/
+     .     1d-8,1d-8/
 c
       double precision ictr_coord(3), ictr_chg
       integer itype, ictr, iaz, i_atomic_number,iangat
@@ -392,7 +392,7 @@ Subroutine grid_acc_def(rtdb)
 c      - nrad, nang, mxnrad, mxnang
       mxnrad = 0
       mxnang = 0
-c     
+c
       do 50 itype = 1, ntypes
 c
 c        find an atom of this kind in the complete list
@@ -472,13 +472,19 @@ Subroutine grid_acc_def(rtdb)
                   nrad(itype) = nradin(igridin)
                   iangat=nangin(igridin)
                else
-                  nrad(itype) = grid_params(min(grid_acc_index,6),
-     A                 1,grptr, i_atomic_number)
-                  iangat=grid_params(min(grid_acc_index,6),
-     A                 2,grptr,       i_atomic_number)
+cfix case for generic bq input
+                  if(grid_acc_index.gt.6)then
+                     nrad(itype) = nradpts
+                     iangat=iangquad
+                  else
+                     nrad(itype) = grid_params(min(grid_acc_index,6),
+     A                    1,grptr, i_atomic_number)
+                     iangat=grid_params(min(grid_acc_index,6),
+     A                    2,grptr,       i_atomic_number)
                   endif
                   nang(itype) = xc_leb_acc2nrd(iangat)
                   iangquad=max(iangquad,iangat)
+                  endif
                endif
 c                
                if(nrad(itype).gt.mxnrad)mxnrad = nrad(itype)
diff --git a/src/nwdft/grid/grid_atom_type_info.F b/src/nwdft/grid/grid_atom_type_info.F
index 3a2629b7e9d..586a8cb726d 100644
--- a/src/nwdft/grid/grid_atom_type_info.F
+++ b/src/nwdft/grid/grid_atom_type_info.F
@@ -12,15 +12,17 @@ Subroutine grid_atom_type_info
 #include "cdft.fh"
 #include "geom.fh"
 #include "mafdecls.fh"
+#include "bas.fh"
+#include "util_params.fh"
 c
       double precision BSrad(105)
       double precision ictr_coord(3), ictr_chg
-      double precision autoang, angtoau, EPS
-      parameter (autoang = 0.529177249d0, angtoau = 1.d0/autoang)
+      double precision EPS
       parameter (EPS = 1.d-20)
       integer itype, ictr, iaz, i_atomic_number, icenter, jcenter
 c
       integer lcoord, icoord, lcharge, icharge, ltags, itags,iptr
+      integer ibflo,ibfhi
       logical same_atom, same_bq, isbq
 c
       character*16 element
@@ -203,7 +205,7 @@ Subroutine grid_atom_type_info
             if (i_atomic_number.eq.0)then
                bsrad_atom_type(itype) = EPS
             else
-               bsrad_atom_type(itype) = BSrad(i_atomic_number)*ANGTOAU
+               bsrad_atom_type(itype) = BSrad(i_atomic_number)*cang2au
             endif
          else    ! center is charged
 c
@@ -215,11 +217,29 @@ Subroutine grid_atom_type_info
      &            ('grid_atom_type_info: center is neither atom nor bq',
      &              0, INPUT_ERR)
             endif
+c
+c     bail out when basis set is on point charges
+c
+            if(i_atomic_number.eq.0) then
+               do ictr = 1, ncenters
+                  if (iatype(ictr).eq.itype) then
+                     if(.not.bas_ce2bfr(ao_bas_han, ictr, ibflo, ibfhi))
+     c                    call errquit('bas_ce2bfr failed ',0,BASIS_ERR)
+                     if(ibflo.ne.0) then
+                       write(luout,*) ' '
+                       write(luout,*) ' Point charges (bq or X)'
+                       write(luout,*) ' cannot have a basis'
+                       call errquit('input error ',0,INPUT_ERR)
+                     endif
+                  endif
+               enddo
+            endif
+
 c
             if (i_atomic_number.ne.0)then ! not ghost atom
                ityp2ctr(itype)=ictr
 c
-               bsrad_atom_type(itype) = BSrad(i_atomic_number)*ANGTOAU
+               bsrad_atom_type(itype) = BSrad(i_atomic_number)*cang2au
                if (bsrad_atom_type(itype).lt.EPS)then ! no radius found for atom
                   write(LuOut,*)' index ', 
      &               int(abs(znuc_atom_type(itype)) + EPS) 
@@ -304,11 +324,11 @@ Subroutine grid_atom_type_info_fde
 #include "cdft.fh"
 #include "geom.fh"
 #include "mafdecls.fh"
+#include "util_params.fh"
 c
       double precision BSrad(105)
       double precision ictr_coord(3), ictr_chg
-      double precision autoang, angtoau, EPS
-      parameter (autoang = 0.529177249d0, angtoau = 1.d0/autoang)
+      double precision EPS
       parameter (EPS = 1.d-20)
       integer itype, ictr, iaz, i_atomic_number, icenter, jcenter
 c
@@ -478,7 +498,7 @@ Subroutine grid_atom_type_info_fde
 c           Hence they should always have i_atomic_number .eq. 0
 c           no matter what follows the X.
 c
-            if(tag(1:1).eq.'X'.or.tag(1:1).eq.'x') iptr=2
+            if (inp_compare(.false.,tag(1:1),'X')) iptr=2
             if (.not. geom_tag_to_element(tag(iptr:), symbol, 
      &           element, i_atomic_number)) then
                if (inp_compare(.false.,tag(1:2),'bq')) then 
@@ -504,7 +524,7 @@ Subroutine grid_atom_type_info_fde
                bsrad_atom_type_fde(itype) = EPS
             else
                bsrad_atom_type_fde(itype) = 
-     &                        BSrad(i_atomic_number)*ANGTOAU
+     &                        BSrad(i_atomic_number)*cang2au
             endif
          else    ! center is charged
 c
@@ -521,7 +541,7 @@ Subroutine grid_atom_type_info_fde
 c               ityp2ctr(itype)=ictr
 c
                bsrad_atom_type_fde(itype) = 
-     &                               BSrad(i_atomic_number)*ANGTOAU
+     &                               BSrad(i_atomic_number)*cang2au
                if (bsrad_atom_type_fde(itype).lt.EPS)then ! no radius found for atom
                   write(LuOut,*)' index ', 
      &               int(abs(znuc_atom_type_fde(itype)) + EPS) 
diff --git a/src/nwdft/grid/grid_checks.F b/src/nwdft/grid/grid_checks.F
index a97269f8a14..5fce7a1d9f2 100644
--- a/src/nwdft/grid/grid_checks.F
+++ b/src/nwdft/grid/grid_checks.F
@@ -62,7 +62,7 @@ subroutine grid_checks(acc_in,iat,alphaa,lla,xa,
       else
          iangquad=mxnangpp
       endif
-      call xc_lebedev(dum,.false.)
+      call xc_lebedev(dum,.false.,wa_leb,za_leb,ntheta,nphi,iangquad)
       iangquad=iag_old
       
 
diff --git a/src/nwdft/grid/grid_init.F b/src/nwdft/grid/grid_init.F
index d2466c7f657..87778e21ac8 100644
--- a/src/nwdft/grid/grid_init.F
+++ b/src/nwdft/grid/grid_init.F
@@ -41,10 +41,10 @@ subroutine grid_init(rtdb,geom,
      $     MT_INT, 1, memsize)) memsize = 0
       if (.not. rtdb_get(rtdb, 'grid:eaf_size_in_dbl',
      $     MT_INT, 1, eaf_size_in_dbl)) then
-c     give at least 6mb dbles plus 50 pctage load imbalance on guessize
+c     give at least 32mb dbles plus 50 pctage load imbalance on guessize
 c
          gsize=(2*nq_list*150*4)/(ga_nnodes()*100)
-         eaf_size_in_dbl = max(6*1024*1024,gsize)
+         eaf_size_in_dbl = max(32*1024*1024,gsize)
 c     grabbing 1/5 of avail mem at least?
          eaf_size_in_dbl=max(eaf_size_in_dbl,
      C        MA_inquire_avail(mt_dbl)/5)
diff --git a/src/nwdft/grid/grid_setang.F b/src/nwdft/grid/grid_setang.F
index 4b959477cf7..9670e051b2d 100644
--- a/src/nwdft/grid/grid_setang.F
+++ b/src/nwdft/grid/grid_setang.F
@@ -30,7 +30,8 @@ Subroutine grid_setang(rtdb)
 
       if (ga_nodeid().ne.0) oprint = .false.
       if (leb) then ! lebedev
-         call xc_lebedev(l_ang, oprint)
+         call xc_lebedev(l_ang, oprint, wa_leb, za_leb, ntheta, nphi,
+     $                   iangquad)
          nang_leb_pts = l_ang
       else ! gauss-legendre
 c
diff --git a/src/nwdft/grid/grid_setrad.F b/src/nwdft/grid/grid_setrad.F
index f2cfeb2d0e9..9e99bd13c93 100644
--- a/src/nwdft/grid/grid_setrad.F
+++ b/src/nwdft/grid/grid_setrad.F
@@ -30,6 +30,11 @@ Subroutine grid_setrad(rtdb)
      .     k_2l,l_2l,k_2ex,l_2ex,k_2g,l_2g
       double precision braggmult
       double precision midpoint,range_max,range_mk
+      integer myz
+      double precision alpha_de2
+      double precision xc_de2alphasg2,xc_de2alphasg3,myrad
+      external xc_de2alphasg2,xc_de2alphasg3
+
       me=ga_nodeid()
 c
 c     Set print options.
@@ -66,7 +71,12 @@ Subroutine grid_setrad(rtdb)
          wradgrid=7
       elseif(radgrid.eq.'legendre') then
          wradgrid=8
+      elseif(radgrid.eq.'de2') then
+         wradgrid=9
+      elseif(radgrid.eq.'de2d') then
+         wradgrid=10
       else
+         write(6,*) 'radgrid is ',radgrid,'@'
          call errquit('grid_setrad: unknown radial grid type', 0,
      &       INPUT_ERR)
       endif
@@ -217,13 +227,57 @@ Subroutine grid_setrad(rtdb)
              else
                 range_mk=bsrad_atom_type(itype)
              endif
-             znint=int(znuc_atom_type(itype))
 cedo             if(ga_nodeid().eq.0.and.oprint) write(Luout,*)
 cedo     .            ' Murakn itype cutoff ',itype,range_mk
              call xc_murakn(
      .            rpts(1,itype), 
      &            rwghts(1,itype),nrad(itype),range_mk,
      .            tol_reset)
+          elseif(wradgrid.eq.9) then
+             if(tol_reset) then
+                range_mk=dble(rad_cutoff(1,itype))
+             else
+c     Mitani: r= 10R for GTO; Mitani's R ~ 2 R_BS
+                range_mk=10d0*2d0*bsrad_atom_type(itype)
+             endif
+             if (.not. rtdb_get(rtdb,'dft:alpha_de2',
+     m            mt_dbl, 1, alpha_de2))
+     *            alpha_de2=0d0
+c
+c     hack for bqs
+c     get z from bsrad
+c
+             if(znuc_atom_type(itype).lt.1d-20) then
+                myrad=bsrad_atom_type(itype)
+                do i=1,ntypes
+                   if(i.ne.itype.and.znuc_atom_type(i).gt.1d-20) then
+                      if(bsrad_atom_type(i).eq.myrad) 
+     m                     myz=znuc_atom_type(i)
+                   endif
+                enddo
+             else
+                myz=int(znuc_atom_type(itype))
+             endif
+             if(alpha_de2.eq.-2d0) alpha_de2=
+     z            xc_de2alphasg2(myz)
+             if(alpha_de2.eq.-3d0) alpha_de2=
+     z            xc_de2alphasg3(myz)
+             call xc_mitani(
+     .            rpts(1,itype), 
+     &            rwghts(1,itype),nrad(itype),range_mk,
+     .            tol_reset, alpha_de2)
+          elseif(wradgrid.eq.10) then
+             if(tol_reset) then
+                range_mk=dble(rad_cutoff(1,itype))
+             else
+                range_mk=10d0*2d0*bsrad_atom_type(itype)
+             endif
+             if (.not. rtdb_get(rtdb,'dft:alpha_de2',
+     m            mt_dbl, 1, alpha_de2))
+     *            alpha_de2=1.9d0
+             call xc_mitani_dmr(rpts(1,itype),
+     &                          rwghts(1,itype),nrad(itype),
+     &                          range_mk,tol_reset,alpha_de2)
           elseif(radgrid.eq.'legleg') then
             n1=nrad(itype)*ndivide/16
             midpoint=bsrad_atom_type(itype)*braggmult
diff --git a/src/nwdft/include/cdft.fh b/src/nwdft/include/cdft.fh
index 137c72cded3..a618e54fee2 100644
--- a/src/nwdft/include/cdft.fh
+++ b/src/nwdft/include/cdft.fh
@@ -46,7 +46,7 @@ cc AJL/End
      &     XCFIT, CDFIT, store_wght, ldelley, lcfac, nlcfac, lxfac, 
      &     nlxfac, xccomb, levelshift, damp, diis, direct, oskel, 
      &     oadapt, lssw, lkeeps,trunc_neigh, lb94, cs00, bqdontcare,
-     &     ncap,
+     &     ncap, libxcon,
 cc AJL/Begin/FDE
      &     frozemb, frozemb_fde, lcfac_fde, nlcfac_fde, lxfac_fde, 
      &     nlxfac_fde, xccomb_fde
@@ -97,7 +97,7 @@ c
      ,     nlcfac(numfunc),lxfac(numfunc), nlxfac(numfunc), 
      ,     xccomb(numfunc), levelshift, damp, diis, 
      &     direct, oskel, oadapt, lssw, lkeeps,trunc_neigh, 
-     &     lb94, cs00, bqdontcare, ncap,
+     &     lb94, cs00, bqdontcare, ncap, libxcon,
 cc AJL/Begin/FDE
      &     frozemb, frozemb_fde, lcfac_fde(numfunc), 
      &     nlcfac_fde(numfunc), lxfac_fde(numfunc), 
diff --git a/src/nwdft/input_dft/conv_inp.F b/src/nwdft/input_dft/conv_inp.F
index e642dafc8e3..9645fd7861c 100644
--- a/src/nwdft/input_dft/conv_inp.F
+++ b/src/nwdft/input_dft/conv_inp.F
@@ -342,6 +342,8 @@ subroutine conv_input(rtdb, module)
       rlshift=0.0d0
       if (.not. rtdb_put(rtdb, 'dft:rlshift', mt_dbl, 1,rlshift))
      &   call errquit('conv_inp: rtdb_put failed', 1700, RTDB_ERR)
+      if (.not. rtdb_put(rtdb, 'quickguess', mt_log, 1,.true.))
+     &   call errquit('conv_inp: rtdb_put failed', 1706, RTDB_ERR)
 c
       goto 10
 c     
diff --git a/src/nwdft/input_dft/dft_inpana.F b/src/nwdft/input_dft/dft_inpana.F
index b370f00119a..bcad1361308 100644
--- a/src/nwdft/input_dft/dft_inpana.F
+++ b/src/nwdft/input_dft/dft_inpana.F
@@ -21,9 +21,8 @@ subroutine dft_inpana(rtdb)
 #include "bas.fh"
 #include "cdft.fh"
 #include "util.fh"
+#include "util_params.fh"
 c
-      double precision AUTOANG, ANGTOAU
-      Parameter (AUTOANG = 0.529177249d0, ANGTOAU = 1.d0/AUTOANG)
       logical even, cksetd, no_prune
       Integer rtdb              !  runtime database handle
       integer me,ichg,nel
@@ -49,12 +48,12 @@ subroutine dft_inpana(rtdb)
       character*10 start_10c, NA_10c, asap_10c
       character*10 strng1, strng2, strng3, strng4, strng5, strng6
       character*16 tag, theory
-      character*20 rgridnames(8)
+      character*20 rgridnames(10)
       logical xc_gotxc
       external xc_gotxc
       data rgridnames /'Euler-MacLaurin','Mura-Knowles',
      .     'Treutler-Ahlrichs','Gauss-Legendre','G-C-interv',
-     ,     'Lindh','Chebyshev','Legendre'/
+     ,     'Lindh','Chebyshev','Legendre','DE2','DE2D'/
 c
       logical status  ! FA
       logical use_nwxc 
@@ -257,6 +256,7 @@ subroutine dft_inpana(rtdb)
 c     Analyze any user specified XC functionals ... set if none
 c     
       cksetd = .true.
+      cksetd = cksetd .and. .not. libxcon
 c     
 c     Check if user has specified some type of functional,
 c     if so, do not set defaults.
@@ -538,6 +538,7 @@ subroutine dft_inpana(rtdb)
             write(LuOut,*)
             call util_print_centered
      &         (LuOut,'XC Information',20,.true.)
+            if (libxcon) call nwchem_libxc_print_header()
 c     
 c           Write out XC info. Combo info first, than X components,
 c           than C components.
@@ -572,6 +573,8 @@ subroutine dft_inpana(rtdb)
                   write(LuOut,9224) cname(n), cfac(n), nonlocal_c
                endif
             enddo
+
+            if (libxcon) call nwchem_libxc_print()
 c     
 c           Check XC coefficients to make sure appropriate components
 c           sum to 1.0
@@ -768,7 +771,7 @@ subroutine dft_inpana(rtdb)
          if (oprint_grid.and.xc_gotxc())then     
             write(LuOut,*)
             call util_print_centered
-     &         (LuOut,'Grid Information',20,.true.)
+     &           (LuOut,'Grid Information',20,.true.)
             write(LuOut,9135)gridtype
             write(LuOut,9136) rgridnames(wradgrid)
             if (.not.leb)then
@@ -791,8 +794,8 @@ subroutine dft_inpana(rtdb)
                   endif
                enddo
    40          continue
-               bsr = bsrad_atom_type(n)*AUTOANG
-               radang = dble(nint(autoang*dble(rad_cutoff(1,n))))
+               bsr = bsrad_atom_type(n)*CAU2ANG
+               radang = dble(nint(cau2ang*dble(rad_cutoff(1,n))))
                if (leb)then
                   write(LuOut,9138)tag,bsr,nrad(n),radang,
      &                nang(n)
diff --git a/src/nwdft/input_dft/dft_input.F b/src/nwdft/input_dft/dft_input.F
index 9ef164becf9..17e7904913e 100644
--- a/src/nwdft/input_dft/dft_input.F
+++ b/src/nwdft/input_dft/dft_input.F
@@ -86,6 +86,7 @@ subroutine dft_input(rtdb)
       logical int_forcenwints,gonwxc
       external int_forcenwints
       character*20 rtdb_errmsg
+      character*4 mytest
       data dirs /'convergence','decomp','dft','direct','semidirect',
      $         'ecp','grid','vectors','incore','iterations', 
      $         'max_ovl','mulliken','mult','noio','noprint','odft', 
@@ -258,8 +259,8 @@ subroutine dft_input(rtdb)
 c             
   900 if (.not. inp_i(iterations)) then
          write(LuOut,*)' dft_input: iterations value not found;',
-     &             ' defaulting to 30'
-         iterations = 30
+     &             ' defaulting to 50'
+         iterations = 50
       endif 
       if (.not. rtdb_put(rtdb, 'dft:iterations', mt_int, 1, iterations))
      &   call errquit('dft_input: rtdb_put failed', 900, RTDB_ERR)
@@ -864,6 +865,12 @@ subroutine dft_input(rtdb)
       cgmin=.true.
       if (.not.rtdb_put(rtdb,'dft:cgmin', mt_log, 1, cgmin))
      &   call errquit('dft_input: rtdb_put failed', 3600, RTDB_ERR)
+c     remove scftype from rtdb to avoid getting stuck in UKS
+      if(rtdb_cget(rtdb,'dft:scftype',1, mytest)) then
+         if (.not.rtdb_delete(rtdb,'dft:scftype'))
+     &    call errquit('dft_input: rtdb_delete failed', 3610, RTDB_ERR)
+      endif
+
 c
 c     fukui indices
 c
@@ -877,8 +884,8 @@ subroutine dft_input(rtdb)
 c             
  4200 if (.not. inp_i(maxiter)) then
          write(LuOut,*)' dft_input: maxiter value not found;',
-     &             ' defaulting to 30'
-         maxiter = 30
+     &             ' defaulting to 50'
+         maxiter = 50
       endif 
       iterations = maxiter
       if (.not. rtdb_put(rtdb, 'dft:iterations', mt_int, 1, iterations))
diff --git a/src/nwdft/input_dft/dft_rdinput.F b/src/nwdft/input_dft/dft_rdinput.F
index 1aa690962d7..6de9e8eb4a3 100644
--- a/src/nwdft/input_dft/dft_rdinput.F
+++ b/src/nwdft/input_dft/dft_rdinput.F
@@ -199,7 +199,7 @@ Subroutine dft_rdinput(rtdb)
 c     
       if (.not. rtdb_get(rtdb, 'dft:iterations', mt_int, 1,
      &   iterations))then
-         iterations=30
+         iterations=50
          if (.not. rtdb_put(rtdb, 'dft:iterations',
      &      mt_int, 1, iterations))
      &      call errquit('dft_rdinput: rtdb_put failed', 101, RTDB_ERR)
@@ -443,7 +443,7 @@ Subroutine dft_rdinput(rtdb)
 c
 c     case with multiple tasks and we changed iterations ... (increased)
 c
-      else  if(iterations.gt.30) then
+      else  if(iterations.gt.50) then
          ncysh=iterations
       endif
       if (.not. rtdb_put(rtdb, 'dft:ncysh',
@@ -460,7 +460,7 @@ Subroutine dft_rdinput(rtdb)
 c
 c     case with multiple tasks and we changed iterations ... (increased)
 c
-      else  if(iterations.gt.30) then
+      else  if(iterations.gt.50) then
          ncyds=iterations
       endif
       if (.not. rtdb_put(rtdb, 'dft:ncyds',
@@ -607,6 +607,16 @@ Subroutine dft_rdinput(rtdb)
       cname(73)='           r^2SCAN Correlation Potential'
       cname(74)='         r^2SCAN-L Correlation Potential'
       cname(75)='     HCTH147@TZ2P Correlation Functional'
+      cname(76)='             wb97 Correlation Functional'
+      cname(77)='            wb97x Correlation Functional'
+      cname(78)='         wb97x-d3 Correlation Functional'
+      cname(79)='            revM11 Correlation Potential'
+      cname(80)='            MN12-L Correlation Potential'
+      cname(81)='           MN12-SX Correlation Potential'
+      cname(82)='            N12-SX Correlation Potential'
+      cname(83)='            MN15-L Correlation Potential'
+      cname(84)='              MN15 Correlation Potential'
+      cname(85)='            M06-SX Correlation Potential'
 c
 c     Exchange functional name defaults.
 c
@@ -678,6 +688,16 @@ Subroutine dft_rdinput(rtdb)
       xname(73)='     r^2SCAN metaGGA Exchange Functional'
       xname(74)='   r^2SCAN-L metaGGA Exchange Functional'
       xname(75)='       HCTH147@TZ2P  Exchange Functional'
+      xname(76)='                wb97 Exchange Functional'
+      xname(77)='               wb97x Exchange Functional'
+      xname(78)='            wb97x-d3 Exchange Functional'
+      xname(79)='              revM11 Exchange Functional'
+      xname(80)='              MN12-L Exchange Functional'
+      xname(81)='             MN12-SX Exchange Functional'
+      xname(82)='              N12-SX Exchange Functional'
+      xname(83)='              MN15-L Exchange Functional'
+      xname(84)='                MN15 Exchange Functional'
+      xname(85)='              M06-SX Exchange Functional'
 c
 c     Exchange-Correlation combination functional name defaults.
 c
@@ -749,6 +769,16 @@ Subroutine dft_rdinput(rtdb)
       xcname(73)='            r^2SCAN Method XC Functional'
       xcname(74)='          r^2SCAN-L Method XC Functional'
       xcname(75)='      HCTH147@TZ2P  Method XC Functional'
+      xcname(76)='              wb97  Method XC Functional'
+      xcname(77)='             wb97x  Method XC Functional'
+      xcname(78)='          wb97x-d3  Method XC Functional'
+      xcname(79)='             revM11 Method XC Functional'
+      xcname(80)='             MN12-L Method XC Functional'
+      xcname(81)='            MN12-SX Method XC Functional'
+      xcname(82)='             N12-SX Method XC Functional'
+      xcname(83)='             MN15-L Method XC Functional'
+      xcname(84)='               MN15 Method XC Functional'
+      xcname(85)='             M06-SX Method XC Functional'
 c     
 c     place character XC parameters in rtdb
 c     
@@ -768,6 +798,12 @@ Subroutine dft_rdinput(rtdb)
      &     call errquit('rdinput: geom_create?',70, GEOM_ERR)
       if (.not. geom_rtdb_load(rtdb, geom, 'geometry'))
      &     call errquit('rdinput: no geometry ',72, RTDB_ERR)
+c     check 0-d
+      if(.not. geom_systype_get(geom,itype)) itype = 0
+      if(itype.ne.0)
+     c     call errquit('dft_rdinput: detected periodicity = ',
+     c    itype , INPUT_ERR)
+
       if (.not.rtdb_get(rtdb, 'dft:skeleton',MT_LOG, 1, oskel))then
          oskel = sym_number_ops(geom) .gt. 0
       endif
@@ -1259,6 +1295,11 @@ Subroutine dft_rdinput(rtdb)
       if (.not. rtdb_put(rtdb, 'bgj:scf_type', MT_INT, 1, 2))
      $     call errquit('dft_scf: put of bgj:scf_type failed',0,
      &       RTDB_ERR)
+c
+c
+      if (.not.rtdb_get(rtdb, 'dft:libxcon', mt_log,1,libxcon))
+     $  libxcon = .false.
+      if (libxcon) call nwchem_libxc_rdinput(rtdb,'dft') 
 c
       if (.not. MA_Pop_Stack(lznuc))
      &   call errquit('dft_rdinput: pop stack failed.',0, MA_ERR)
diff --git a/src/nwdft/input_dft/grid_inp.F b/src/nwdft/input_dft/grid_inp.F
index a5a306473e8..74c13c1c324 100644
--- a/src/nwdft/input_dft/grid_inp.F
+++ b/src/nwdft/input_dft/grid_inp.F
@@ -36,7 +36,7 @@ subroutine grid_input(rtdb, module)
       double precision ddumm
       integer atn
       character*2 symbol
-      parameter (num_dirs = 26)
+      parameter (num_dirs = 27)
       character*10 dirs(num_dirs)
       character*16 test,element
       logical aintgot_rad,aintgot_ang
@@ -45,7 +45,7 @@ subroutine grid_input(rtdb, module)
      &     'coarse', 'medium', 'fine', 'xfine', 'user',
      H     'huge',
 C     .            'euler','mura','treutler','lindh',
-     .            'euler','mura','treutler','xxxx',
+     .            'euler','mura','treutler','de2', 'de2d',
      .            'ssf','erf1','erf2',
      &            'store_wght', 'nquad_task', 'rm',
      .     'old','new','nosymm','symm','nodisk'/
@@ -67,7 +67,7 @@ subroutine grid_input(rtdb, module)
 c     
       goto (100, 200, 300, 400, 500, 600, 700, 800, 900, 1000,
      H     1111,
-     .     2001,2100,2200,2300,1700, 1800,1900,1100, 
+     .     2001,2100,2200,2300,2299,1700, 1800,1900,1100, 
      &      1200, 1300, 1400,1500, 1600, 1650,1660,1999) ind
       call errquit('grid_inp: unimplemented directive', ind,
      &       INPUT_ERR)
@@ -289,11 +289,17 @@ subroutine grid_input(rtdb, module)
       radgrid='tarad'
       goto 2301
 c
-c     Roland Lindh radial grid
+c     de2 Mitani radial grid
+c
+ 2299 continue
+      radgrid='de2d'
+      goto 2301
+c
+c     de2 Mitani radial grid
 c
  2300 continue
-      call errquit(' wrong keyword ',999, INPUT_ERR)
-      radgrid='rlindh'
+      radgrid='de2'
+      goto 2301
 
  2301 if (.not. rtdb_cput(rtdb,'dft:radgrid', 1,radgrid)) 
      &   call errquit('grid_inp: rtdb_put failed', 2300, RTDB_ERR)
@@ -387,6 +393,7 @@ subroutine grid_input(rtdb, module)
      &       /,' [xcoarse],[coarse],[medium],[fine],[xfine],[huge], ',
      &       /,' [user ival ival], [store_wght], [nquad_task ival], ')
       call util_flush(LuOut)
+      write(6,*) ' aints',aintgot_ang,aintgot_rad
       call errquit('grid_input: invalid format', 0, INPUT_ERR)
 c     
       end
diff --git a/src/nwdft/input_dft/xc_inp.F b/src/nwdft/input_dft/xc_inp.F
index e8651f16086..1e94fe3b6e3 100644
--- a/src/nwdft/input_dft/xc_inp.F
+++ b/src/nwdft/input_dft/xc_inp.F
@@ -107,9 +107,19 @@ subroutine xc_input(rtdb, module)
 c     xm11     => 8810
 c     cm11     => 8820
 c
+c     revm11   => 8850
+c
 c     m11-L    => 8900
 c     xm11-L   => 8910
 c     cm11-L   => 8920
+c      
+c     mn12-L   => 8950
+c     mn12-sx   => 8960
+c     m06-sx   => 8962
+c      
+c     mn15-L   => 8970
+c     mn15     => 8980
+c     
 c
 c     sogga    => 9000
 c     xsogga   => 9010
@@ -126,18 +136,22 @@ subroutine xc_input(rtdb, module)
 c
 c     n12 numfunc=45 > 9245
 c     
-c     cn12-sx numfunc=  > 9248
-c
+c     n12-sx -> 9260
+c      
 c     srexch ==> 9310
 c     hse03 ==> 9320
 c
+c     wb97 ==> 9410
+c     wb97x ==> 9420
+c     wb97x-d3 ==> 9430
 c
 c     becke86b ==> 9510
 c     xperde86 ==> 9520
 c
+c     hcth147@tz2p ==> 1947
 c
-      integer num_dirs, ind, mlen, iline, n
-      parameter (num_dirs=156)
+      integer num_dirs, ind, mlen, iline, n, itemp
+      parameter (num_dirs=165)
 c
       character*15 dirs(num_dirs)
       character*255 test
@@ -148,6 +162,9 @@ subroutine xc_input(rtdb, module)
       logical  lcfac(numfunc),  lxfac(numfunc), ck_local
       logical nlcfac(numfunc), nlxfac(numfunc)
       logical xccomb(numfunc)
+      logical success
+      logical,external :: nwchem_libxc_init
+      logical,external :: is_libxcon
 c
 c     XC functionals coefficients
 c     
@@ -175,12 +192,13 @@ subroutine xc_input(rtdb, module)
      &     'xm06','cm06','m06-2x','xm06-2x','cm06-2x',
      &     'm08-hx','xm08-hx','cm08-hx',
      &     'm08-so','xm08-so','cm08-so',
-     &     'm11','xm11','cm11',
-     &     'm11-l','xm11-l','cm11-l',
+     &     'm11','xm11','cm11','revm11',
+     &     'm11-l','xm11-l','cm11-l','mn12-l','mn12-sx','m06-sx',
+     &     'mn15-l','mn15',
      &     'sogga','xsogga','csogga',
      &     'sogga11','xsogga11','csogga11',
      &     'sogga11-x','xsogga11-x','csogga11-x',
-     %     'n12','xn12','cn12','cn12-sx',
+     %     'n12','xn12','cn12','n12-sx',
      &     'xbnl07',
      &     'becke97-d','xcamb88','xcampbe96','mp2','b2plyp',
      &     'xcamlsd','xwpbe','ssb-d','kt1','kt2','bhlyp','b3p86',
@@ -190,7 +208,8 @@ subroutine xc_input(rtdb, module)
      &     'hle16', 'scan', 'scanl','scan0','lb94', 'rscan',
      &     'xncap', 'ncap', 'r2scan', 'r2scanl',
      &     'xscan', 'cscan',
-     &     'hcth147@tz2p'/
+     &     'hcth147@tz2p',
+     W     'wb97','wb97x','wb97x-d3'/
 c     becke97-d, ssb-d
       logical disp, dumdirect
       integer ivdw
@@ -205,6 +224,12 @@ subroutine xc_input(rtdb, module)
 c     onto the RTDB. This way external programs can pick the actual
 c     functional definition up as it was entered.
 c
+      success = nwchem_libxc_init()
+c
+c     reset cam parameters
+c
+      call xc_setcamparam(rtdb,.false.,.false.,0d0,0d0,0d0)
+
       if (.not.inp_line(test)) then
          write(*,*)'xc_input: Could not read functional specification'
       endif
@@ -239,6 +264,9 @@ subroutine xc_input(rtdb, module)
  10   if (.not. inp_a(test)) goto 1999
 c     
       if (.not. inp_match(num_dirs, .false., test, dirs, ind)) then
+        call nwchem_libxc_read(rtdb,test,success,xfac,lxfac,
+     $                         nlxfac)
+        if (success) goto 10
 c     
 c        Does not match a keyword ... 
 c     
@@ -256,16 +284,20 @@ subroutine xc_input(rtdb, module)
      &  5900,6000,6100,6200,6300,6400,6500,6600,6700,6800,6900,
      &     7000,7100,7200,7300,7400,7500,7600,7610,7010,
      &     7700,7800,7900,8000,8100,
-     &  8600,8610,8620,8700,8710,8720,8800,8810,8820,8900,8910,8920,
+     &  8600,8610,8620,8700,8710,8720,8800,8810,8820,8850,
+     M  8900,8910,8920,8950,8960,8962,8970,8980,
      &  9000,9010,9020,9100,9110,9120,9200,9210,9220,
-     N  9245,9246,9247,9248,
+     N  9245,9246,9247,9260,
      &  8200,4800,8300,8400,8500,8510,8520,8530,4600,4700,4701,8531,
      &  8532,8533,8534,9300,9310,9320,4610,4620,4630,4640,
      &  9510,9520,4115,2109,4124,3101,
      &  9610,9620,9630,9494,9640,
      &     9710,9720,9650,9660,9615,9616,
      &  1947,
-     &    1999 ) ind
+     &  9410,9420,9430,
+     &     1999 ) ind
+
+
       call errquit('xc_inp: unimplemented directive', ind, INPUT_ERR)
 c     
 c     acm; adiabatic connection method
@@ -3072,6 +3104,31 @@ subroutine xc_input(rtdb, module)
 c
       goto 10
 c
+c revM11
+c
+ 8850  xccomb(79) = .true.
+         xfac(79)= 1.0d0
+        lxfac(79)=.true.
+       nlxfac(79)=.true.
+        cfac(79) = 1.0d0
+       lcfac(79) = .true.
+      nlcfac(79) = .true.
+        xfac(1) = 1d0
+       lxfac(1) = .true.
+      nlxfac(1) = .true.
+c    
+c     set cam parameters since this is a range-separated functional 
+c
+      cam_omega = 0.40
+      cam_alpha = 0.225
+      cam_beta = 0.775
+      cam_exch = .true.
+      cam_srhf = .false.
+      call xc_setcamparam(rtdb,cam_exch,cam_srhf,cam_omega,cam_alpha,
+     &    cam_beta)
+c
+      goto 10
+c
 c  M11-L
 c
  8900  xccomb(51) = .true.
@@ -3162,6 +3219,103 @@ subroutine xc_input(rtdb, module)
 c
       goto 10
 c
+c  MN12-L
+c
+ 8950 xccomb(80) = .true.
+         xfac(80)= 1.0d0
+        lxfac(80)=.true.
+       nlxfac(80)=.true.
+        cfac(80) = 1.0d0
+       lcfac(80) = .true.
+      nlcfac(80) = .true.
+c
+      goto 10
+c
+c  MN12-SX
+c
+ 8960 xccomb(81) = .true. 
+c
+c       Ex(HF-SR)
+c
+        xfac(1) = 0.25d0
+       lxfac(1) = .true.
+       nlxfac(1) = .true.
+c       
+        xfac(81)= 1.0d0
+        lxfac(81)=.true.
+       nlxfac(81)=.true.
+        cfac(81) = 1.0d0
+       lcfac(81) = .true.
+       nlcfac(81) = .true.
+c    
+c     set cam parameters since this is a range-separated functional 
+c
+      cam_omega = 0.11d0
+      cam_alpha = 0.d0
+      cam_beta =  1.0
+      cam_exch = .true.
+      cam_srhf = .true. ! for short-range HF
+      call xc_setcamparam(rtdb,cam_exch,cam_srhf,cam_omega,cam_alpha,
+     &     cam_beta)
+c
+      goto 10
+c
+c  M06-SX
+c
+ 8962 xccomb(81) = .true. 
+c
+c       Ex(HF-SR)
+c
+        xfac(1) = 0.335d0
+       lxfac(1) = .true.
+       nlxfac(1) = .true.
+c       
+        xfac(85)= 1.0d0
+        lxfac(85)=.true.
+       nlxfac(85)=.true.
+        cfac(85) = 1.0d0
+       lcfac(85) = .true.
+       nlcfac(85) = .true.
+c    
+c     set cam parameters since this is a range-separated functional 
+c
+      cam_omega = 0.10d0
+      cam_alpha = 0.d0
+      cam_beta =  1.0
+      cam_exch = .true.
+      cam_srhf = .true. ! for short-range HF
+      call xc_setcamparam(rtdb,cam_exch,cam_srhf,cam_omega,cam_alpha,
+     &     cam_beta)
+c
+      goto 10
+c
+c  MN15-L
+c
+ 8970 xccomb(83) = .true.
+         xfac(83)= 1.0d0
+        lxfac(83)=.true.
+       nlxfac(83)=.true.
+        cfac(83) = 1.0d0
+       lcfac(83) = .true.
+      nlcfac(83) = .true.
+c
+      goto 10
+c
+c  MN15
+c
+ 8980 xccomb(84) = .true.
+         xfac(84)= 1.0d0
+        lxfac(84)=.true.
+       nlxfac(84)=.true.
+        xfac(1) = 0.44d0
+       lxfac(1) = .true.
+       nlxfac(1) = .true.
+        cfac(84) = 1.0d0
+       lcfac(84) = .true.
+      nlcfac(84) = .true.
+c
+      goto 10
+c
 cSOGGA suite
 c
 
@@ -3477,14 +3631,35 @@ subroutine xc_input(rtdb, module)
       goto 10
 
 c
-c  N12-sx c
+c  N12-SX
 c
- 9248 continue
-         cfac(44)= 1.0d0
-        lcfac(44)=.true.
-       nlcfac(44)=.true.
+ 9260 xccomb(82) = .true. 
+c
+c       Ex(HF-SR)
+c
+        xfac(1) = 0.25d0
+       lxfac(1) = .true.
+       nlxfac(1) = .true.
+c       
+        xfac(82)= 1.0d0
+        lxfac(82)=.true.
+        nlxfac(82)=.true.
+        cfac(82) = 1.0d0
+       lcfac(82) = .true.
+       nlcfac(82) = .true.
+c    
+c     set cam parameters since this is a range-separated functional 
+c
+      cam_omega = 0.11d0
+      cam_alpha = 0.d0
+      cam_beta =  1.0
+      cam_exch = .true.
+      cam_srhf = .true. ! for short-range HF
+      call xc_setcamparam(rtdb,cam_exch,cam_srhf,cam_omega,cam_alpha,
+     &     cam_beta)
 c
       goto 10
+       
 
 c     
 c     becke86b; Perdew-Burke-Ernzerhof exchange functional 
@@ -4025,6 +4200,91 @@ subroutine xc_input(rtdb, module)
 c
       goto 10
 c
+c
+c wb97
+c
+ 9410  xccomb(76) = .true.
+         xfac(76)= 1.0d0
+        lxfac(76)=.true.
+       nlxfac(76)=.true.
+        cfac(76) = 1.d0
+       lcfac(76) = .true.
+       nlcfac(76) = .true.
+c
+c       Ex(HF-LR)=Ex(HF)-Ex(HF-SR)
+c
+        xfac(1) = 1d0
+       lxfac(1) = .true.
+      nlxfac(1) = .true.
+c
+c     set cam parameters since this is a range-separated functional
+c
+      cam_omega = 0.4d0
+      cam_alpha = 0d0
+      cam_beta = 1d0
+      cam_exch = .true.
+      cam_srhf = .false.
+
+      call xc_setcamparam(rtdb,cam_exch,cam_srhf,cam_omega,cam_alpha,
+     &     cam_beta)
+
+c
+      goto 10
+c
+c wb97x
+c
+ 9420 xccomb(77) = .true.
+         xfac(77)= 1.0d0
+        lxfac(77)=.true.
+       nlxfac(77)=.true.
+        cfac(77) = 1.d0
+       lcfac(77) = .true.
+      nlcfac(77) = .true.
+        xfac(1) = 1d0
+       lxfac(1) = .true.
+      nlxfac(1) = .true.
+c
+c     set cam parameters since this is a range-separated functional
+c
+      cam_omega = 0.3d0
+      cam_alpha = 0.157706d0
+      cam_beta =  0.842294d0
+      cam_exch = .true.
+      cam_srhf = .false.
+      call xc_setcamparam(rtdb,cam_exch,cam_srhf,cam_omega,cam_alpha,
+     &    cam_beta)
+c
+      goto 10
+c
+c wb97x-d3
+c
+ 9430 xccomb(78) = .true.
+         xfac(78)= 1.0d0
+        lxfac(78)=.true.
+       nlxfac(78)=.true.
+        cfac(78) = 1.d0
+       lcfac(78) = .true.
+      nlcfac(78) = .true.
+        xfac(1) = 1d0
+       lxfac(1) = .true.
+      nlxfac(1) = .true.
+c
+c     set cam parameters since this is a range-separated functional
+c
+      cam_omega = 0.25d0
+      cam_alpha = 0.195728d0
+      cam_beta =  1d0-cam_alpha
+      cam_exch = .true.
+      cam_srhf = .false.
+      call xc_setcamparam(rtdb,cam_exch,cam_srhf,cam_omega,cam_alpha,
+     &     cam_beta)
+c D3
+      ivdw = 3
+      if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw))
+     &    call errquit('xc_inp: rtdb_put failed vdw', 0, RTDB_ERR)
+c
+      goto 10
+c
 c     gill96; Gill '96 functional for exchange
 c     
  2300  if (inp_a(test)) then
@@ -4287,6 +4547,17 @@ subroutine xc_input(rtdb, module)
      &   call errquit('xc_inp: rtdb_put failed', 7, RTDB_ERR)
 
 cc AJL/End
+
+      if (is_libxcon()) then
+        if (.not.(rtdb_put(rtdb, module(1:mlen)//':libxcon',
+     $                     mt_log,1,.true.)))
+     $   call errquit('xc_inp: rtdb_put failed', 8, RTDB_ERR)
+        call nwchem_libxc_rtdbput(rtdb,module(1:mlen))
+        else
+        if (.not.(rtdb_put(rtdb, module(1:mlen)//':libxcon',
+     $                     mt_log,1,.false.)))
+     $   call errquit('xc_inp: rtdb_put failed', 9, RTDB_ERR)
+      endif   
 c
       return
 c     
diff --git a/src/nwdft/libxc/GNUmakefile b/src/nwdft/libxc/GNUmakefile
new file mode 100644
index 00000000000..798180a7f7c
--- /dev/null
+++ b/src/nwdft/libxc/GNUmakefile
@@ -0,0 +1,23 @@
+# $Id$
+
+HEADERS = libxc.fh
+
+OBJ = nwchem_libxc_read.o \
+      nwchem_libxc_util.o
+OBJ_OPTIMIZE = nwchem_libxc_compute.o
+
+USES_BLAS = nwchem_libxc_compute.o
+
+LIBRARY = libnwdft.a
+
+LIB_INCLUDES = -I../include 
+ifdef USE_LIBXC
+LIB_INCLUDES += -I../../libext/libxc/install/include
+endif
+ifdef LIBXC_DIR
+LIB_INCLUDES += -I$(LIBXC_DIR)/include
+endif
+LIB_INCLUDES += -I.
+
+include ../../config/makefile.h
+include ../../config/makelib.h
diff --git a/src/nwdft/libxc/libxc.fh b/src/nwdft/libxc/libxc.fh
new file mode 100644
index 00000000000..9db5117e90b
--- /dev/null
+++ b/src/nwdft/libxc/libxc.fh
@@ -0,0 +1,11 @@
+      integer, parameter :: maxfunc = 100
+
+      integer :: libxc_nfuncs
+      integer(c_int),dimension(maxfunc) :: libxc_family
+      integer(c_int),dimension(maxfunc) :: libxc_funcs
+      integer(c_int),dimension(maxfunc) :: libxc_kind
+      integer(c_int),dimension(maxfunc) :: libxc_flags
+      double precision,dimension(maxfunc) :: libxc_facts
+
+      common /libxc/ libxc_nfuncs,libxc_family,libxc_funcs,libxc_kind,
+     $               libxc_flags,libxc_facts
diff --git a/src/nwdft/libxc/nwchem_libxc_compute.F b/src/nwdft/libxc/nwchem_libxc_compute.F
new file mode 100644
index 00000000000..9d5de75882b
--- /dev/null
+++ b/src/nwdft/libxc/nwchem_libxc_compute.F
@@ -0,0 +1,509 @@
+      subroutine nwchem_libxc_compute(nq,ex,ec,qwght,rho,delrho,ttau,
+     $                                laprho,Amat,Amat2,Amat3,Cmat,
+     $                                Cmat2,Cmat3,
+     $                                Mmat,Lmat,func,
+     $                                ksgrad,kske,kslap,ldew,
+     $                                do_2nd, do_3rd)
+      use, intrinsic :: iso_c_binding
+
+#ifdef USE_LIBXC
+      use xc_f03_lib_m
+#endif
+      implicit none
+
+#include "libxc.fh"
+#include "mafdecls.fh"
+#include "errquit.fh"
+#include "cdft.fh"
+#include "dft2drv.fh"
+#include "dft3drv.fh"
+
+      logical :: ksgrad, kske, kslap, ldew, do_2nd, do_3rd
+
+      integer :: q,nq
+      integer :: ifunc
+      integer :: size1, size2
+      integer :: lexc,kexc
+      integer :: lrho,krho,lvrho,kvrho
+      integer :: lsigma,ksigma,lvsigma,kvsigma
+      integer :: ltau,ktau,lvtau,kvtau
+      integer :: llapl,klapl,lvlapl,kvlapl
+
+      integer :: kv2rho2,lv2rho2
+      integer :: kv2sig2,lv2sig2
+      integer :: kv2rhosig,lv2rhosig
+
+      integer :: kv3rho3,lv3rho3
+      integer :: kv3sig3,lv3sig3
+      integer :: kv3rho2sig,lv3rho2sig
+      integer :: kv3rhosig2,lv3rhosig2
+
+      integer(c_int) :: polarized
+
+      double precision :: ex,ec,func(nq),qwght(nq)
+      double precision :: rho(nq,(ipol*(ipol+1))/2)
+      double precision :: delrho(nq,3,ipol)
+      double precision :: laprho(nq,ipol)
+      double precision :: ttau(nq,ipol)
+
+      double precision :: Amat(nq,ipol)
+      double precision :: Cmat(nq,3)
+      double precision :: Mmat(nq,ipol)
+      double precision :: Lmat(nq,ipol)
+
+      double precision :: Amat2(nq,NCOL_AMAT2)
+      double precision :: Cmat2(nq,NCOL_CMAT2)
+
+      double precision :: Amat3(nq,NCOL_AMAT3)
+      double precision :: Cmat3(nq,NCOL_CMAT3)
+
+      double precision :: fac 
+
+      double precision, external :: ddot
+      logical gga,mgga,dolap
+      logical,external :: nwchem_libxc_family
+
+      integer(c_size_t) :: nqs
+#ifdef USE_LIBXC      
+      type(xc_f03_func_t) :: xcfunc      
+
+      gga = .false.
+      mgga = .false.
+      dolap = .false.
+
+      nqs = nq
+      size1 = nq*ipol
+      size2 = nq*(ipol*(ipol+1))/2
+
+      if (.not.(ma_push_get(mt_dbl,size1,'rhoval',lrho,krho)))
+     $  call errquit(" could not allocate",0,ma_err) 
+      if (.not.(ma_push_get(mt_dbl,size1,'vrho',lvrho,kvrho)))
+     $  call errquit(" could not allocate",0,ma_err) 
+      if (.not.(ma_push_get(mt_dbl,nq,'exc',lexc,kexc)))
+     $  call errquit(" could not allocate",0,ma_err)
+
+      if (ksgrad) then
+        if (.not.(ma_push_get(mt_dbl,size2,'sigma',lsigma,ksigma)))
+     $    call errquit(" could not allocate",0,ma_err) 
+        if (.not.(ma_push_get(mt_dbl,size2,'vsigma',lvsigma,kvsigma)))
+     $    call errquit(" could not allocate",0,ma_err) 
+      endif
+
+      if (kske.or.kslap) then
+          if (.not.(ma_push_get(mt_dbl,size2,'tau',ltau,ktau)))
+     $      call errquit(" could not allocate",0,ma_err) 
+          if (.not.(ma_push_get(mt_dbl,size2,'vtau',lvtau,kvtau)))
+     $      call errquit(" could not allocate",0,ma_err) 
+          if (.not.(ma_push_get(mt_dbl,size2,'lapl',llapl,klapl)))
+     $      call errquit(" could not allocate",0,ma_err) 
+          if (.not.(ma_push_get(mt_dbl,size2,'vlapl',lvlapl,kvlapl)))
+     $      call errquit(" could not allocate",0,ma_err) 
+      endif
+
+      if (do_2nd .or. do_3rd) then
+        if (.not.(ma_push_get(mt_dbl,3*nq,'v2rho2',lv2rho2,kv2rho2)))
+     $    call errquit(" could not allocate v2rho2",0,ma_err)
+        if (ksgrad) then
+          if (.not.(ma_push_get(mt_dbl,6*nq,'v2rhosig',lv2rhosig,
+     $                                                 kv2rhosig)))
+     $      call errquit(" could not allocate v2rhosig",0,ma_err)
+          if (.not.(ma_push_get(mt_dbl,6*nq,'v2sig2',lv2sig2,kv2sig2)))
+     $      call errquit(" could not allocate v2sig2",0,ma_err)
+        endif
+      endif
+
+      if (do_3rd) then
+        if (.not.(ma_push_get(mt_dbl,4*nq,'v3rho3',lv3rho3,kv3rho3)))
+     $    call errquit(" could not allocate v3rho3",0,ma_err)
+        if (ksgrad) then
+          if (.not.(ma_push_get(mt_dbl,9*nq,'v3rho2sig',lv3rho2sig,
+     $                                                   kv3rho2sig)))
+     $      call errquit(" could not allocate v3rho2sig",0,ma_err)
+          if (.not.(ma_push_get(mt_dbl,12*nq,'v3rhosig2',lv3rhosig2,
+     $                                                   kv3rhosig2)))
+     $      call errquit(" could not allocate v3rhosig2",0,ma_err)
+          if (.not.(ma_push_get(mt_dbl,10*nq,'v3sig3',lv3sig3,kv3sig3)))
+     $      call errquit(" could not allocate v3sig3",0,ma_err)     
+        endif
+      endif
+
+      if (kske) call dcopy(nq,ttau,1,dbl_mb(ktau),ipol)
+      if (kslap) call dcopy(nq,laprho,1,dbl_mb(klapl),ipol)
+
+      if (ipol.eq.1) then
+        polarized = xc_unpolarized
+
+        call dcopy(nq,rho,1,dbl_mb(krho),1)
+        if (ksgrad) then
+           call nwchem_libxc_util1(nq,dbl_mb(ksigma),delrho)
+        endif
+      else
+        polarized = xc_polarized
+        call dcopy(nq,rho(1,2),1,dbl_mb(krho),2)
+        call dcopy(nq,rho(1,3),1,dbl_mb(krho+1),2)
+        if (ksgrad) then
+           call nwchem_libxc_util2(nq,dbl_mb(ksigma),delrho)
+        endif
+        if (kske) call dcopy(nq,ttau(1,2),1,dbl_mb(ktau+1),ipol)
+        if (kslap) call dcopy(nq,laprho(1,2),1,dbl_mb(klapl+1),ipol)
+      endif
+
+      do ifunc=1,libxc_nfuncs
+
+        fac = libxc_facts(ifunc)
+
+        call xc_f03_func_init(xcfunc,libxc_funcs(ifunc),polarized)
+        call xc_f03_func_set_dens_threshold(xcfunc, tol_rho)
+        call xc_f03_func_set_sigma_threshold(xcfunc, tol_rho**2)
+        call xc_f03_func_set_zeta_threshold(xcfunc, 1d-10)
+
+        select case(libxc_family(ifunc))
+        case (XC_FAMILY_LDA, XC_FAMILY_HYB_LDA)
+
+          if ((.not.do_2nd) .and. (.not.do_3rd)) then
+            call xc_f03_lda_exc_vxc(xcfunc,nqs,
+     $            dbl_mb(krho),dbl_mb(kexc),dbl_mb(kvrho))
+          elseif (.not.do_3rd) then
+            call xc_f03_lda_exc_vxc_fxc(xcfunc,nqs,dbl_mb(krho),
+     $            dbl_mb(kexc),dbl_mb(kvrho),dbl_mb(kv2rho2))
+          else
+            call xc_f03_lda_exc_vxc_fxc_kxc(xcfunc,nqs,dbl_mb(krho),
+     $            dbl_mb(kexc),dbl_mb(kvrho),dbl_mb(kv2rho2),
+     $            dbl_mb(kv3rho3))
+          endif
+
+
+        case (XC_FAMILY_GGA, XC_FAMILY_HYB_GGA)
+
+          gga = .true.
+
+          if (iand(libxc_flags(ifunc),xc_flags_have_exc).eq.
+     $                                xc_flags_have_exc) then
+
+            if ((.not.do_2nd).and.(.not.do_3rd)) then
+              call xc_f03_gga_exc_vxc(xcfunc,nqs,
+     $                                dbl_mb(krho),dbl_mb(ksigma),
+     $                                dbl_mb(kexc),
+     $                                dbl_mb(kvrho),dbl_mb(kvsigma))
+            elseif (.not.do_3rd) then
+              call xc_f03_gga_exc_vxc_fxc(xcfunc,nqs,
+     $             dbl_mb(krho),dbl_mb(ksigma),dbl_mb(kexc),
+     $             dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2),
+     $             dbl_mb(kv2rhosig),dbl_mb(kv2sig2))
+            else
+              call xc_f03_gga_exc_vxc_fxc_kxc(xcfunc,nqs,
+     $             dbl_mb(krho),dbl_mb(ksigma),dbl_mb(kexc),
+     $             dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2),
+     $             dbl_mb(kv2rhosig),dbl_mb(kv2sig2),
+     $             dbl_mb(kv3rho3),dbl_mb(kv3rho2sig),
+     $             dbl_mb(kv3rhosig2),dbl_mb(kv3sig3))
+            endif
+          else
+            if ((.not.do_2nd).and.(.not.do_3rd)) then
+              call xc_f03_gga_vxc(xcfunc,nqs,
+     $                            dbl_mb(krho),dbl_mb(ksigma),
+     $                            dbl_mb(kvrho),dbl_mb(kvsigma))
+            elseif (.not.do_3rd) then
+              call xc_f03_gga_vxc_fxc(xcfunc,nqs,
+     $             dbl_mb(krho),dbl_mb(ksigma),
+     $             dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2),
+     $             dbl_mb(kv2rhosig),dbl_mb(kv2sig2))
+            else
+              call xc_f03_gga_vxc_fxc_kxc(xcfunc,nqs,
+     $             dbl_mb(krho),dbl_mb(ksigma),
+     $             dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kv2rho2),
+     $             dbl_mb(kv2rhosig),dbl_mb(kv2sig2),
+     $             dbl_mb(kv3rho3),dbl_mb(kv3rho2sig),
+     $             dbl_mb(kv3rhosig2),dbl_mb(kv3sig3))
+            endif
+            call dfill(nq,0d0,dbl_mb(kexc),1)
+          endif
+
+        case (XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA)
+          gga = .true.
+          mgga = .true.
+          dolap = .true.
+
+          
+          if (iand(libxc_flags(ifunc),xc_flags_have_exc).eq.
+     $                                xc_flags_have_exc) then
+
+            call xc_f03_mgga_exc_vxc(xcfunc,nqs,
+     $       dbl_mb(krho),dbl_mb(ksigma),dbl_mb(klapl),dbl_mb(ktau),
+     $       dbl_mb(kexc),
+     $       dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kvlapl),dbl_mb(kvtau))
+          else
+            call xc_f03_mgga_vxc(xcfunc,nqs,
+     $       dbl_mb(krho),dbl_mb(ksigma),dbl_mb(klapl),dbl_mb(ktau),
+     $       dbl_mb(kvrho),dbl_mb(kvsigma),dbl_mb(kvlapl),dbl_mb(kvtau))
+            call dfill(nq,0d0,dbl_mb(kexc),1)
+          endif
+
+        end select
+
+        call xc_f03_func_end(xcfunc)
+        call nwchem_libxc_util3(ldew,nq,fac,
+     e       dbl_mb(kexc),func,qwght,rho)
+
+        if (libxc_kind(ifunc).eq.xc_exchange .or. 
+     $      libxc_kind(ifunc).eq.xc_exchange_correlation) then
+          ex = ex + fac*ddot(nq,dbl_mb(kexc),1,rho,1)
+        elseif(libxc_kind(ifunc).eq.xc_correlation) then
+          ec = ec + fac*ddot(nq,dbl_mb(kexc),1,rho,1)
+        endif
+
+        call daxpy(nq,fac,dbl_mb(kvrho),ipol,Amat,1)
+        if (mgga) call daxpy(nq,0.5d0*fac,dbl_mb(kvtau),ipol,Mmat,1)
+        if (dolap) call daxpy(nq,fac,dbl_mb(kvlapl),ipol,Lmat,1)
+        
+        if ((polarized.eq.xc_unpolarized) .and. (gga)) then
+          call daxpy(nq,fac,dbl_mb(kvsigma),1,Cmat(1,D1_GAA),1)
+          call daxpy(nq,2d0*fac,dbl_mb(kvsigma),1,Cmat(1,D1_GAB),1)
+        elseif (polarized.eq.xc_polarized) then
+          call daxpy(nq,fac,dbl_mb(kvrho+1),2,Amat(1,2),1)
+          if (mgga) call daxpy(nq,0.5d0*fac,dbl_mb(kvtau+1),2,
+     $                         Mmat(1,2),1)
+          if (dolap) call daxpy(nq,fac,dbl_mb(kvlapl+1),2,Lmat(1,2),1)
+          if (gga) then
+            call daxpy(nq,fac,dbl_mb(kvsigma),3,Cmat(1,D1_GAA),1)
+            call daxpy(nq,fac,dbl_mb(kvsigma+1),3,Cmat(1,D1_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kvsigma+2),3,Cmat(1,D1_GBB),1)
+          endif
+        endif
+
+        if (do_2nd .or. do_3rd) then
+          if (polarized.eq.xc_unpolarized) then
+            call daxpy(nq,fac,dbl_mb(kv2rho2),1,Amat2(1,D2_RA_RA),1)
+            call daxpy(nq,fac,dbl_mb(kv2rho2),1,Amat2(1,D2_RA_RB),1)
+            if (gga) then
+              call daxpy(nq,fac,dbl_mb(kv2rhosig),1,
+     $                   Cmat2(1,D2_RA_GAA),1)
+              call daxpy(nq,2d0*fac,dbl_mb(kv2rhosig),1,
+     $                   Cmat2(1,D2_RA_GAB),1)
+              call daxpy(nq,fac,dbl_mb(kv2rhosig),1,
+     $                   Cmat2(1,D2_RA_GBB),1)
+              call daxpy(nq,fac,dbl_mb(kv2sig2),1,
+     $                   Cmat2(1,D2_GAA_GAA),1)
+              call daxpy(nq,2d0*fac,dbl_mb(kv2sig2),1,
+     $                   Cmat2(1,D2_GAA_GAB),1)
+              call daxpy(nq,fac,dbl_mb(kv2sig2),1,
+     $                   Cmat2(1,D2_GAA_GBB),1)
+              call daxpy(nq,4d0*fac,dbl_mb(kv2sig2),1,
+     $                   Cmat2(1,D2_GAB_GAB),1)
+            endif
+          else
+            call daxpy(nq,fac,dbl_mb(kv2rho2),3,Amat2(1,D2_RA_RA),1)
+            call daxpy(nq,fac,dbl_mb(kv2rho2+1),3,Amat2(1,D2_RA_RB),1)
+            call daxpy(nq,fac,dbl_mb(kv2rho2+2),3,Amat2(1,D2_RB_RB),1)
+            if (gga) then
+              call daxpy(nq,fac,dbl_mb(kv2rhosig),6,
+     $                   Cmat2(1,D2_RA_GAA),1)
+              call daxpy(nq,fac,dbl_mb(kv2rhosig+1),6,
+     $                   Cmat2(1,D2_RA_GAB),1)
+              call daxpy(nq,fac,dbl_mb(kv2rhosig+2),6,
+     $                   Cmat2(1,D2_RA_GBB),1)
+              call daxpy(nq,fac,dbl_mb(kv2rhosig+3),6,
+     $                   Cmat2(1,D2_RB_GAA),1)
+              call daxpy(nq,fac,dbl_mb(kv2rhosig+4),6,
+     $                   Cmat2(1,D2_RB_GAB),1)
+              call daxpy(nq,fac,dbl_mb(kv2rhosig+5),6,
+     $                   Cmat2(1,D2_RB_GBB),1)
+
+              call daxpy(nq,fac,dbl_mb(kv2sig2),6,
+     $                   Cmat2(1,D2_GAA_GAA),1)
+              call daxpy(nq,fac,dbl_mb(kv2sig2+1),6,
+     $                   Cmat2(1,D2_GAA_GAB),1)
+              call daxpy(nq,fac,dbl_mb(kv2sig2+2),6,
+     $                   Cmat2(1,D2_GAA_GBB),1)
+              call daxpy(nq,fac,dbl_mb(kv2sig2+3),6,
+     $                   Cmat2(1,D2_GAB_GAB),1)
+              call daxpy(nq,fac,dbl_mb(kv2sig2+4),6,
+     $                   Cmat2(1,D2_GAB_GBB),1)
+              call daxpy(nq,fac,dbl_mb(kv2sig2+5),6,
+     $                   Cmat2(1,D2_GBB_GBB),1)
+            endif
+          endif
+        endif
+
+        if (do_3rd) then
+          if (polarized.eq.xc_unpolarized) then
+           call daxpy(nq,fac,dbl_mb(kv3rho3),1,Amat3(1,D3_RA_RA_RA),1)
+           call daxpy(nq,fac,dbl_mb(kv3rho3),1,Amat3(1,D3_RA_RA_RB),1)
+           call daxpy(nq,fac,dbl_mb(kv3rho3),1,Amat3(1,D3_RA_RB_RB),1)
+           if (gga) then
+            call daxpy(nq,fac,dbl_mb(kv3rho2sig),1,
+     $                 Cmat3(1,D3_RA_RA_GAA),1)
+            call daxpy(nq,2d0*fac,dbl_mb(kv3rho2sig),1,
+     $                 Cmat3(1,D3_RA_RA_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rho2sig),1,
+     $                 Cmat3(1,D3_RA_RA_GBB),1)
+
+            call daxpy(nq,fac,dbl_mb(kv3rho2sig),1,
+     $                 Cmat3(1,D3_RA_RB_GAA),1)
+            call daxpy(nq,2d0*fac,dbl_mb(kv3rho2sig),1,
+     $                 Cmat3(1,D3_RA_RB_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rho2sig),1,
+     $                 Cmat3(1,D3_RA_RB_GBB),1)
+
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2),1,
+     $                 Cmat3(1,D3_RA_GAA_GAA),1)
+            call daxpy(nq,2d0*fac,dbl_mb(kv3rhosig2),1,
+     $                 Cmat3(1,D3_RA_GAA_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2),1,
+     $                 Cmat3(1,D3_RA_GAA_GBB),1)
+            call daxpy(nq,4d0*fac,dbl_mb(kv3rhosig2),1,
+     $                 Cmat3(1,D3_RA_GAB_GAB),1)
+            call daxpy(nq,2d0*fac,dbl_mb(kv3rhosig2),1,
+     $                 Cmat3(1,D3_RA_GAB_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2),1,
+     $                 Cmat3(1,D3_RA_GBB_GBB),1)
+
+            call daxpy(nq,fac,dbl_mb(kv3sig3),1,
+     $                 Cmat3(1,D3_GAA_GAA_GAA),1)
+            call daxpy(nq,2d0*fac,dbl_mb(kv3sig3),1,
+     $                 Cmat3(1,D3_GAA_GAA_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3sig3),1,
+     $                 Cmat3(1,D3_GAA_GAA_GBB),1)
+            call daxpy(nq,4d0*fac,dbl_mb(kv3sig3),1,
+     $                 Cmat3(1,D3_GAA_GAB_GAB),1)
+            call daxpy(nq,2d0*fac,dbl_mb(kv3sig3),1,
+     $                 Cmat3(1,D3_GAA_GAB_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3sig3),1,
+     $                 Cmat3(1,D3_GAA_GBB_GBB),1)
+            call daxpy(nq,8d0*fac,dbl_mb(kv3sig3),1,
+     $                 Cmat3(1,D3_GAB_GAB_GAB),1)
+           endif
+          elseif (polarized.eq.xc_polarized) then
+           call daxpy(nq,fac,dbl_mb(kv3rho3),4,Amat3(1,D3_RA_RA_RA),1)
+           call daxpy(nq,fac,dbl_mb(kv3rho3+1),4,Amat3(1,D3_RA_RA_RB),1)
+           call daxpy(nq,fac,dbl_mb(kv3rho3+2),4,Amat3(1,D3_RA_RB_RB),1)
+           call daxpy(nq,fac,dbl_mb(kv3rho3+3),4,Amat3(1,D3_RB_RB_RB),1)
+           if (gga) then
+            call daxpy(nq,fac,dbl_mb(kv3rho2sig),9,
+     $                 Cmat3(1,D3_RA_RA_GAA),1)
+            call daxpy(nq,fac,dbl_mb(kv3rho2sig+1),9,
+     $                 Cmat3(1,D3_RA_RA_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rho2sig+2),9,
+     $                 Cmat3(1,D3_RA_RA_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rho2sig+3),9,
+     $                 Cmat3(1,D3_RA_RB_GAA),1)
+            call daxpy(nq,fac,dbl_mb(kv3rho2sig+4),9,
+     $                 Cmat3(1,D3_RA_RB_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rho2sig+5),9,
+     $                 Cmat3(1,D3_RA_RB_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rho2sig+6),9,
+     $                 Cmat3(1,D3_RB_RB_GAA),1)
+            call daxpy(nq,fac,dbl_mb(kv3rho2sig+7),9,
+     $                 Cmat3(1,D3_RB_RB_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rho2sig+8),9,
+     $                 Cmat3(1,D3_RB_RB_GBB),1)
+
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2),12,
+     $                 Cmat3(1,D3_RA_GAA_GAA),1)
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2+1),12,
+     $                 Cmat3(1,D3_RA_GAA_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2+2),12,
+     $                 Cmat3(1,D3_RA_GAA_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2+3),12,
+     $                 Cmat3(1,D3_RA_GAB_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2+4),12,
+     $                 Cmat3(1,D3_RA_GAB_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2+5),12,
+     $                 Cmat3(1,D3_RA_GBB_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2+6),12,
+     $                 Cmat3(1,D3_RB_GAA_GAA),1)
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2+7),12,
+     $                 Cmat3(1,D3_RB_GAA_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2+8),12,
+     $                 Cmat3(1,D3_RB_GAA_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2+9),12,
+     $                 Cmat3(1,D3_RB_GAB_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2+10),12,
+     $                 Cmat3(1,D3_RB_GAB_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3rhosig2+11),12,
+     $                 Cmat3(1,D3_RB_GBB_GBB),1)
+
+            call daxpy(nq,fac,dbl_mb(kv3sig3),10,
+     $                 Cmat3(1,D3_GAA_GAA_GAA),1)
+            call daxpy(nq,fac,dbl_mb(kv3sig3+1),10,
+     $                 Cmat3(1,D3_GAA_GAA_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3sig3+2),10,
+     $                 Cmat3(1,D3_GAA_GAA_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3sig3+3),10,
+     $                 Cmat3(1,D3_GAA_GAB_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3sig3+4),10,
+     $                 Cmat3(1,D3_GAA_GAB_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3sig3+5),10,
+     $                 Cmat3(1,D3_GAA_GBB_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3sig3+6),10,
+     $                 Cmat3(1,D3_GAB_GAB_GAB),1)
+            call daxpy(nq,fac,dbl_mb(kv3sig3+7),10,
+     $                 Cmat3(1,D3_GAB_GAB_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3sig3+8),10,
+     $                 Cmat3(1,D3_GAB_GBB_GBB),1)
+            call daxpy(nq,fac,dbl_mb(kv3sig3+9),10,
+     $                 Cmat3(1,D3_GBB_GBB_GBB),1)
+           endif
+          endif
+        endif
+
+      enddo
+
+      if (.not.ma_chop_stack(lrho))
+     $    call errquit(" could not chop stack",0,ma_err)
+#endif
+      end subroutine
+      subroutine nwchem_libxc_util1(nq,sigma,delrho)
+      implicit none
+      integer nq
+      double precision sigma(*)
+      double precision delrho(nq,3,*)
+c
+      integer q
+c
+      do q=1,nq
+         sigma(q) = delrho(q,1,1)**2 +
+     $        delrho(q,2,1)**2 +
+     $        delrho(q,3,1)**2
+      enddo
+      end subroutine
+      subroutine nwchem_libxc_util2(nq,sigma,delrho)
+      implicit none
+      integer nq
+      double precision sigma(3,*)
+      double precision delrho(nq,3,*)
+c
+      integer q
+c
+      do q=1,nq
+         sigma(1,q) = delrho(q,1,1)**2 +
+     $        delrho(q,2,1)**2 +
+     $        delrho(q,3,1)**2
+         sigma(2,q) = delrho(q,1,1)*delrho(q,1,2) +
+     $        delrho(q,2,1)*delrho(q,2,2) +
+     $        delrho(q,3,1)*delrho(q,3,2)
+         sigma(3,q) = delrho(q,1,2)**2 +
+     $        delrho(q,2,2)**2 +
+     $        delrho(q,3,2)**2
+      enddo
+      end subroutine
+      subroutine nwchem_libxc_util3(ldew,nq,fac,
+     e     exc,func,qwght,rho)
+      implicit none
+      logical ldew
+      integer nq
+      double precision fac
+      double precision exc(nq),qwght(nq),
+     r     rho(nq,*),func(nq)
+c
+      integer q
+c
+      if(ldew) then
+         do q=1,nq
+            func(q) = func(q) + fac*exc(q)*rho(q,1)
+         enddo
+      endif
+      do q=1,nq
+         exc(q) = exc(q)*qwght(q)
+      enddo
+      end subroutine
diff --git a/src/nwdft/libxc/nwchem_libxc_read.F b/src/nwdft/libxc/nwchem_libxc_read.F
new file mode 100644
index 00000000000..23028bfe375
--- /dev/null
+++ b/src/nwdft/libxc/nwchem_libxc_read.F
@@ -0,0 +1,108 @@
+      subroutine nwchem_libxc_read(rtdb,funname,success,
+     $           fac,lfac,nlfac)
+#ifdef USE_LIBXC
+      use,intrinsic :: iso_c_binding
+      use xc_f03_lib_m
+#endif
+      implicit none
+#include "rtdb.fh"
+#include "errquit.fh"
+#include "cdft.fh"
+#include "case.fh"
+#include "inp.fh"
+#ifdef USE_LIBXC
+#include "libxc.fh"
+      type(xc_f03_func_t) :: xcfunc
+      type(xc_f03_func_info_t) :: xcinfo
+      integer(c_int) :: funcid, xcflags, xckind, xcfamily, azero
+      real(c_double) :: alpha
+      integer(c_int),parameter :: error = -1
+#endif
+      double precision fact
+      double precision fac(numfunc)
+      logical lfac(numfunc),nlfac(numfunc)
+      integer rtdb
+      character*(*) :: funname
+      logical :: success
+      success = .false.
+
+#ifdef USE_LIBXC
+
+      funcid = xc_f03_functional_get_number(trim(funname))
+      if (funcid.eq.error) return
+
+      if (.not.(inp_f(fact))) fact=1d0
+
+      call xc_f03_func_init(xcfunc,funcid,XC_UNPOLARIZED)
+
+      xcinfo = xc_f03_func_get_info(xcfunc)
+      xckind = xc_f03_func_info_get_kind(xcinfo)
+      xcflags = xc_f03_func_info_get_flags(xcinfo)
+      xcfamily = xc_f03_func_info_get_family(xcinfo)
+
+      select case(xcfamily)
+      case (XC_FAMILY_LDA, XC_FAMILY_HYB_LDA)
+      case (XC_FAMILY_GGA, XC_FAMILY_HYB_GGA)
+      case (XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA)
+      case default
+        call errquit('nwchem_libxc_read: unknown functional family',
+     $                xcfamily,input_err)
+      endselect
+
+      select case(xcfamily)
+      case (XC_FAMILY_HYB_LDA, XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA)
+        if (iand(xcflags,xc_flags_hyb_cam).eq.xc_flags_hyb_cam) then
+          call xc_f03_hyb_cam_coef(xcfunc,cam_omega,cam_alpha,cam_beta)
+
+          cam_exch = .true.
+          if (cam_alpha.eq.0d0) then
+            lfac(1) = .true.
+            nlfac(1) = .true.
+            fac(1) = cam_beta
+            cam_beta = 1d0
+            cam_srhf = .true.
+          else
+            cam_alpha = cam_alpha + cam_beta
+            cam_beta = -cam_beta
+            lfac(1) = .true.
+            nlfac(1) = .true.
+            fac(1) = 1.0d0
+            cam_srhf = .false.
+          endif
+          call xc_setcamparam(rtdb,cam_exch,cam_srhf,cam_omega,
+     $                        cam_alpha,cam_beta)
+        else
+          alpha = xc_f03_hyb_exx_coef(xcfunc)
+          lfac(1) = .true.
+          nlfac(1) = .true.
+          fac(1) = alpha
+        endif
+      endselect
+
+      if ((iand(xcflags,xc_flags_hyb_camy).eq.xc_flags_hyb_camy).or.
+     D     (iand(xcflags,xc_flags_hyb_lcy).eq.xc_flags_hyb_lcy)) call
+     C     errquit('nwchem_libxc_read: Yukawa kernel is not available',
+     $     azero, input_err)
+      if (iand(xcflags,xc_flags_vv10).eq.xc_flags_vv10) call
+     D     errquit('nwchem_libxc_read: VV10 kernel is not available',
+     $     azero, input_err)
+
+      success = .true.
+      libxcon = .true.
+
+      libxc_nfuncs = libxc_nfuncs + 1
+      libxc_funcs(libxc_nfuncs) = funcid
+      libxc_family(libxc_nfuncs) = xcfamily
+      libxc_kind(libxc_nfuncs) = xckind
+      libxc_flags(libxc_nfuncs) = xcflags
+      libxc_facts(libxc_nfuncs) = fact
+
+      call xc_f03_func_end(xcfunc)
+
+      return
+
+#endif
+      end subroutine
+
+
+
diff --git a/src/nwdft/libxc/nwchem_libxc_util.F b/src/nwdft/libxc/nwchem_libxc_util.F
new file mode 100644
index 00000000000..6643be8023b
--- /dev/null
+++ b/src/nwdft/libxc/nwchem_libxc_util.F
@@ -0,0 +1,222 @@
+      logical function nwchem_libxc_init()
+      use,intrinsic :: iso_c_binding
+#include "cdft.fh"
+#include "libxc.fh"
+      libxcon = .false.
+      libxc_nfuncs = 0
+      nwchem_libxc_init = .true.
+      end function
+
+      logical function is_libxcon()
+      use,intrinsic :: iso_c_binding
+#include "cdft.fh"
+      is_libxcon = libxcon
+      end function
+
+
+      logical function nwchem_libxc_family(family)
+      use,intrinsic :: iso_c_binding
+#ifdef USE_LIBXC
+      use xc_f03_lib_m
+#endif
+
+      implicit none
+
+      character*(*) family
+      integer ifunc
+
+#include "libxc.fh"
+
+      nwchem_libxc_family = .false.
+
+#ifdef USE_LIBXC
+      do ifunc=1,libxc_nfuncs
+        if (family.eq."gga") then
+          select case(libxc_family(ifunc))
+          case(xc_family_gga,xc_family_hyb_gga,xc_family_mgga,
+     $         xc_family_hyb_mgga)
+            nwchem_libxc_family = .true.
+          case default
+            nwchem_libxc_family = .false.
+          end select            
+        else if (familY.eq."mgga") then
+          select case(libxc_family(ifunc))
+          case(xc_family_mgga,xc_family_hyb_mgga)
+            nwchem_libxc_family = .true.
+          case default
+            nwchem_libxc_family = .false.
+          end select
+        elseif (family.eq."lapl") then
+          nwchem_libxc_family = iand(libxc_flags(ifunc),
+     $                           xc_flags_needs_laplacian).eq.
+     $                           xc_flags_needs_laplacian
+        elseif (family.eq."exc") then
+          nwchem_libxc_family = iand(libxc_flags(ifunc),
+     $                           xc_flags_have_exc).eq.
+     $                           xc_flags_have_exc
+          if (.not.nwchem_libxc_family) return
+        elseif (family.eq."fxc") then
+          nwchem_libxc_family = iand(libxc_flags(ifunc),
+     $                           xc_flags_have_fxc).eq.
+     $                           xc_flags_have_fxc
+          if (.not.nwchem_libxc_family) return
+        elseif (family.eq."kxc") then
+          nwchem_libxc_family = iand(libxc_flags(ifunc),
+     $                           xc_flags_have_kxc).eq.
+     $                           xc_flags_have_kxc
+          if (.not.nwchem_libxc_family) return
+        endif
+      enddo
+#endif
+      end function
+
+      subroutine nwchem_libxc_print
+      use,intrinsic :: iso_c_binding
+#ifdef USE_LIBXC
+      use xc_f03_lib_m, only: xc_f03_version_string,
+     $                        xc_f03_reference,
+     $                        xc_f03_functional_get_name
+#endif
+      implicit none
+
+#include "libxc.fh"
+#include "stdio.fh"
+#include "global.fh"
+
+      character(len=1024) :: namexc,version
+      character(len=5) :: blanks
+      integer :: ifunc
+      double precision :: fact
+
+
+#ifdef USE_LIBXC
+      if (ga_nodeid().eq.0) then
+
+        do ifunc=1,libxc_nfuncs
+          namexc = xc_f03_functional_get_name(libxc_funcs(ifunc))
+          fact = libxc_facts(ifunc)
+          write(blanks,'(I5)') 50-len_trim(namexc)
+          write(luOut,'(a'//adjustl(blanks)//')',advance='no') 
+          write(luOut,100) trim(namexc),fact
+        enddo
+
+      endif
+
+  100 format(A50,1x,f6.3)
+#endif
+      end subroutine
+
+      subroutine nwchem_libxc_print_header
+      use,intrinsic :: iso_c_binding
+#ifdef USE_LIBXC
+      use xc_f03_lib_m, only: xc_f03_version_string,
+     $                        xc_f03_reference,
+     $                        xc_f03_functional_get_name
+#endif
+      implicit none
+
+#include "libxc.fh"
+#include "stdio.fh"
+#include "global.fh"
+
+      character(len=1024) :: namexc,version
+      character(len=5) :: blanks
+      integer :: ifunc
+      double precision :: fact
+
+
+#ifdef USE_LIBXC
+      if (ga_nodeid().eq.0) then
+
+        call xc_f03_version_string(version)
+        write(luOut,100) trim(adjustl(version))
+
+      endif
+
+  100 format(10X,'Using LibXC version ',A10)
+#endif
+      end subroutine
+
+      subroutine nwchem_libxc_rtdbput(rtdb,modname)
+      use, intrinsic :: iso_c_binding
+      implicit none
+#include "libxc.fh"
+#include "errquit.fh"
+#include "rtdb.fh"
+#include "mafdecls.fh"
+      integer rtdb
+      character(len=*) modname
+      integer :: itemp(maxfunc)
+      integer,parameter :: one = 1
+
+      if (.not.rtdb_put(rtdb,modname//':libxc_nfuncs',mt_int,one,
+     $    libxc_nfuncs))
+     $  call errquit(' libxc_rtdbput: rtdb_put failed',1,RTDB_ERR)
+
+      itemp(:) = libxc_funcs(:)
+      if (.not.rtdb_put(rtdb,modname//':libxc_funcs',mt_int,
+     $    libxc_nfuncs,itemp))
+     $  call errquit(' libxc_rtdbput: rtdb_put failed',1,RTDB_ERR)
+
+      itemp(:) = libxc_family(:)
+      if (.not.rtdb_put(rtdb,modname//':libxc_family',mt_int,
+     $    libxc_nfuncs,itemp))
+     $  call errquit(' libxc_rtdbput: rtdb_put failed',2,RTDB_ERR)
+
+      itemp(:) = libxc_kind(:)
+      if (.not.rtdb_put(rtdb,modname//':libxc_kind',mt_int,
+     $    libxc_nfuncs,itemp))
+     $  call errquit(' libxc_rtdbput: rtdb_put failed',3,RTDB_ERR)
+
+      itemp(:) = libxc_flags(:)
+      if (.not.rtdb_put(rtdb,modname//':libxc_flags',mt_int,
+     $    libxc_nfuncs,itemp))
+     $  call errquit(' libxc_rtdbput: rtdb_put failed',4,RTDB_ERR)
+
+      if (.not.rtdb_put(rtdb,modname//':libxc_facs',mt_dbl,libxc_nfuncs,
+     $    libxc_facts))
+     $  call errquit(' libxc_rtdbput: rtdb_put failed',5,RTDB_ERR)
+
+      end subroutine
+
+
+      subroutine nwchem_libxc_rdinput(rtdb,modname)
+      use, intrinsic :: iso_c_binding
+      implicit none
+#include "libxc.fh"
+#include "errquit.fh"
+#include "rtdb.fh"
+#include "mafdecls.fh"
+      integer rtdb
+      character(len=*) modname
+      integer :: itemp(maxfunc)
+
+      if (.not.rtdb_get(rtdb,modname//':libxc_nfuncs',mt_int,1,
+     $    libxc_nfuncs))
+     $  call errquit(' libxc_rtdbput: rtdb_get failed',1,RTDB_ERR)
+
+      if (.not.rtdb_get(rtdb,modname//':libxc_funcs',mt_int,
+     $    libxc_nfuncs,itemp))
+     $  call errquit(' libxc_rtdbput: rtdb_get failed',1,RTDB_ERR)
+      libxc_funcs(:libxc_nfuncs) = int(itemp(:libxc_nfuncs),kind=c_int)
+
+      if (.not.rtdb_get(rtdb,modname//':libxc_family',mt_int,
+     $    libxc_nfuncs,itemp))
+     $  call errquit(' libxc_rtdbput: rtdb_get failed',2,RTDB_ERR)
+      libxc_family(:libxc_nfuncs) = int(itemp(:libxc_nfuncs),kind=c_int)
+
+      if (.not.rtdb_get(rtdb,modname//':libxc_kind',mt_int,libxc_nfuncs,
+     $    itemp))
+     $  call errquit(' libxc_rtdbput: rtdb_get failed',3,RTDB_ERR)
+      libxc_kind(:libxc_nfuncs) = int(itemp(:libxc_nfuncs),kind=c_int)
+
+      if (.not.rtdb_get(rtdb,modname//':libxc_flags',mt_int,
+     $    libxc_nfuncs,itemp))
+     $  call errquit(' libxc_rtdbput: rtdb_get failed',4,RTDB_ERR)
+      libxc_flags(:libxc_nfuncs) = int(itemp(:libxc_nfuncs),kind=c_int)
+
+      if (.not.rtdb_get(rtdb,modname//':libxc_facs',mt_dbl,libxc_nfuncs,
+     $    libxc_facts))
+     $  call errquit(' libxc_rtdbput: rtdb_get failed',5,RTDB_ERR)
+
+      end subroutine
diff --git a/src/nwdft/lr_tddft/tddft_analysis.F b/src/nwdft/lr_tddft/tddft_analysis.F
index 0a50266238e..e1ec4d916c9 100644
--- a/src/nwdft/lr_tddft/tddft_analysis.F
+++ b/src/nwdft/lr_tddft/tddft_analysis.F
@@ -408,7 +408,11 @@ subroutine tddft_analysis(rtdb,geom,ao_bas_han,nroots,nbf_ao,
           call fiao_b1_movecs(rtdb,ao_bas_han, geom, ipol, g_vecB1)
           ! scaling by 0.5 is done in that subroutine
         else
-          call giao_b1_movecs(rtdb,ao_bas_han, geom, ipol,
+#if 1
+        call schwarz_tidy()
+        call int_terminate()
+#endif
+           call giao_b1_movecs(rtdb,ao_bas_han, geom, ipol,
      &       g_vecB1, g_sket1)
           do i = 1,ipol
             call ga_scale (g_vecB1(ipol), 0.5d0)
diff --git a/src/nwdft/lr_tddft/tddft_init.F b/src/nwdft/lr_tddft/tddft_init.F
index cf61d6caee1..51411a8bc5e 100644
--- a/src/nwdft/lr_tddft/tddft_init.F
+++ b/src/nwdft/lr_tddft/tddft_init.F
@@ -116,6 +116,7 @@ subroutine tddft_init(rtdb,geom,oskel,oadapt,ao_bas_han,
       external ga_create_atom_blocked
       logical xc_got2nd, xc_gotxc
       external xc_got2nd, xc_gotxc
+      logical, external :: is_libxcon
 c
       nodezero=(ga_nodeid().eq.0)
 c
@@ -402,6 +403,7 @@ subroutine tddft_init(rtdb,geom,oskel,oadapt,ao_bas_han,
       do n=1,numfunc
         a=a+dabs(cfac(n))
       enddo
+      if (is_libxcon()) a = a + 1d0
       if ((a.gt.1.0d-8).and.(dabs(xfac(1)).le.1.0d-8)) then
 c Pure DFT
         ldft=.true.
@@ -613,6 +615,7 @@ subroutine tddft_init(rtdb,geom,oskel,oadapt,ao_bas_han,
         write(LuOut,*)
         call util_print_centered
      1    (LuOut,'XC Information',20,.true.)
+        if (is_libxcon()) call nwchem_libxc_print_header()
         do n=1,numfunc
           if (xccomb(n)) write(LuOut,9300) xcname(n)
         enddo
@@ -636,6 +639,7 @@ subroutine tddft_init(rtdb,geom,oskel,oadapt,ao_bas_han,
             write(LuOut,9310) cname(n),cfac(n),'non-local'
           endif
         enddo
+        if (is_libxcon()) call nwchem_libxc_print()
 c
         if (cam_exch)
      &        write(LuOut,9500)cam_alpha,cam_beta,cam_omega
diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F
index 007f71840ee..756a133b925 100644
--- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F
+++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_t.F
@@ -80,22 +80,18 @@ subroutine tddft_grad_compute_t(tda,ipol,naoc,nav,nroot,
 c (X+Y)ias = Xias , (X+Y)jas = Xjas
 c (X-Y)ias = Xias , (X-Y)jas = Xjas
 c Tij = - sum_a Xias*Xjas 
-            call nga_matmul_patch('n','t',-0.5d0,0.0d0,
-     +                            g_xpy(ip),alo,ahi,
-     +                            g_xpy(ip),blo,bhi,
-     +                            g_tp(ip),clo,chi)
-            call nga_matmul_patch('n','t',-0.5d0,1.0d0,
+            call tddft_patch3mxm('n','t',-1d0,0.0d0,
      +                            g_xpy(ip),alo,ahi,
      +                            g_xpy(ip),blo,bhi,
      +                            g_tp(ip),clo,chi)
           else
 c (X+Y)ias(X+Y)jas 
-            call nga_matmul_patch('n','t',-0.5d0,0.0d0,
+            call tddft_patch3mxm('n','t',-0.5d0,0.0d0,
      +                            g_xpy(ip),alo,ahi,
      +                            g_xpy(ip),blo,bhi,
      +                            g_tp(ip),clo,chi)
 c (X-Y)ias(X-Y)jas
-            call nga_matmul_patch('n','t',-0.5d0,1.0d0,
+            call tddft_patch3mxm('n','t',-0.5d0,1.0d0,
      +                            g_xmy(ip),alo,ahi,
      +                            g_xmy(ip),blo,bhi,
      +                            g_tp(ip),clo,chi)
@@ -131,22 +127,18 @@ subroutine tddft_grad_compute_t(tda,ipol,naoc,nav,nroot,
 c (X+Y)ias = Xias , (X+Y)ibs = Xibs
 c (X-Y)ias = Xias , (X-Y)ibs = Xibs
 c Tab = sum_i Xias*Xibs 
-            call nga_matmul_patch('t','n',0.5d0,0.0d0,
-     +                            g_xpy(ip),alo,ahi,
-     +                            g_xpy(ip),blo,bhi,
-     +                            g_tp(ip),clo,chi)
-            call nga_matmul_patch('t','n',0.5d0,1.0d0,
+            call tddft_patch3mxm('t','n',1d0,1.0d0,
      +                            g_xpy(ip),alo,ahi,
      +                            g_xpy(ip),blo,bhi,
      +                            g_tp(ip),clo,chi)
           else
 c (X+Y)ias(X+Y)ibs 
-            call nga_matmul_patch('t','n',0.5d0,0.0d0,
+            call tddft_patch3mxm('t','n',0.5d0,0.0d0,
      +                            g_xpy(ip),alo,ahi,
      +                            g_xpy(ip),blo,bhi,
      +                            g_tp(ip),clo,chi)
 c (X-Y)ias(X-Y)ibs 
-            call nga_matmul_patch('t','n',0.5d0,1.0d0,
+            call tddft_patch3mxm('t','n',0.5d0,1.0d0,
      +                            g_xmy(ip),alo,ahi,
      +                            g_xmy(ip),blo,bhi,
      +                            g_tp(ip),clo,chi)
@@ -163,3 +155,85 @@ subroutine tddft_grad_compute_t(tda,ipol,naoc,nav,nroot,
 c
       end
 c $Id$
+      subroutine tddft_patch3mxm(transa,transb,alpha,beta,
+     a     g_a, alo, ahi,
+     b     g_b, blo, bhi,
+     c     g_c, clo, chi)
+      implicit none
+#include "global.fh"
+#include "mafdecls.fh"
+#include "errquit.fh"
+      character*1 transa,transb
+      integer	g_a, alo(3), ahi(3)
+      integer	g_b, blo(3), bhi(3)
+      integer	g_c, clo(3), chi(3)
+      double precision	alpha, beta
+c
+      integer g_in1,g_in2
+      g_in1=g_a
+      g_in2=g_b
+      if(transa.eq.'t'.or.transa.eq.'T') then
+         call tddft_transpatch(g_a,g_in1,alo,ahi)
+      endif
+      if(transb.eq.'t'.or.transa.eq.'T') then
+         call tddft_transpatch(g_b,g_in2,blo,bhi)
+      endif
+      call nga_matmul_patch('n','n',alpha,beta,
+     +                            g_in1,alo,ahi,
+     +                            g_in2,blo,bhi,
+     +                            g_c,clo,chi)
+      
+      if(transa.eq.'t'.or.transa.eq.'T') then
+         if (.not. ga_destroy(g_in1)) call errquit(
+     e        ' tddft_patch3mxm_tn: ga_destroy',0,GA_ERR)
+      endif
+      if(transb.eq.'t'.or.transb.eq.'T') then
+         if (.not. ga_destroy(g_in2)) call errquit(
+     e        ' tddft_patch3mxm_tn: ga_destroy',0,GA_ERR)
+      endif
+     
+      return
+      end
+      subroutine tddft_transpatch(g_a,g_t,alo,ahi)
+      implicit none
+#include "global.fh"
+#include "mafdecls.fh"
+#include "errquit.fh"
+      integer g_a
+      integer g_t
+      integer alo(3),ahi(3)
+c      
+      integer a_type,a_ndims,a_dims(3),t_dims(3)
+      integer ichunk(3)
+      integer mylo(3),myhi(3)
+c      
+      call  nga_inquire(g_a, a_type, a_ndims, a_dims)
+      if(a_ndims.ne.3) call errquit(
+     e     ' tddft_patch3mxm ready only for ndim=3',0,GA_ERR)
+      
+c     swap 2- and 3- for transpose
+      t_dims(1)=a_dims(1)
+      t_dims(2)=a_dims(3)
+      t_dims(3)=a_dims(2)
+      ichunk(1) = t_dims(1)
+      ichunk(2) = -1
+      ichunk(3) = t_dims(3)
+      if (.not.nga_create(mt_dbl,a_ndims,t_dims,
+     T     'transp g_b',ichunk,g_t)) call errquit(
+     e     ' tddft_patch3mxm_tn: ga_destroy',0,GA_ERR)
+#if 0      
+      call nga_distribution(g_a,ga_nodeid(),mylo,myhi)
+      write(6,'(i3,a,6i3)') ga_nodeid(), ' a distr ',mylo,myhi
+      call nga_distribution(g_t,ga_nodeid(),mylo,myhi)
+      write(6,'(i3,a,6i3)') ga_nodeid(), ' t distr ',mylo,myhi
+      write(6,*) ' call copy_pa'
+      write(6,'(i3,a,6i3)') ga_nodeid(), ' a ',alo,ahi
+
+      write(6,'(i3,a,6i3)') ga_nodeid(), ' b ',blo,bhi
+      write(6,'(i3,a,6i3)') ga_nodeid(), ' t ',alo,a_dims
+#endif      
+      call nga_copy_patch('t',
+     I     g_a,alo,a_dims,
+     O     g_t,alo,t_dims)
+      return
+      end
diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F b/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F
index 831b6e453d2..1275a53c9bb 100644
--- a/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F
+++ b/src/nwdft/lr_tddft_grad/tddft_grad_compute_w.F
@@ -63,15 +63,15 @@ subroutine tddft_grad_compute_w(rtdb,ihdl_geom,ihdl_bfao,tol2e,
 c
 c     Local:
 c
-      integer g_puv(2)  ! global array handle for Puv
-      integer g_apbp(2) ! global array handle for (A+B)Puv
-      integer g_ambp(2) ! global array handle for (A-B)Puv
-      integer g_x(2)    ! global array handle for X
-      integer g_y(2)    ! global array handle for Y
-      integer g_apbx(2) ! global array handle for (A+B)X
-      integer g_ambx(2) ! global array handle for (A-B)X
-      integer g_apby(2) ! global array handle for (A+B)Y
-      integer g_amby(2) ! global array handle for (A-B)Y
+      integer g_puv     ! global array handle for Puv
+      integer g_apbp ! global array handle for (A+B)Puv
+      integer g_ambp ! global array handle for (A-B)Puv
+      integer g_x    ! global array handle for X
+      integer g_y    ! global array handle for Y
+      integer g_apbx ! global array handle for (A+B)X
+      integer g_ambx ! global array handle for (A-B)X
+      integer g_apby ! global array handle for (A+B)Y
+      integer g_amby ! global array handle for (A-B)Y
       integer g_hij(2)  ! global array handle for Hij+-
       integer g_t       ! global array handle for transposer
 c
@@ -219,22 +219,18 @@ subroutine tddft_grad_compute_w(rtdb,ihdl_geom,ihdl_bfao,tol2e,
             clo(3) = 1
             chi(3) = naoc(ip)
             if (.not.tda) then
-               call nga_matmul_patch('n','t',0.5d0*omega(ir),1.0d0,
+               call tddft_patch3mxm('n','t',0.5d0*omega(ir),1.0d0,
      +                                g_xpy(ip),alo,ahi,
      +                                g_xmy(ip),blo,bhi,
      +                                g_w(ip),clo,chi)
-               call nga_matmul_patch('n','t',0.5d0*omega(ir),1.0d0,
+               call tddft_patch3mxm('n','t',0.5d0*omega(ir),1.0d0,
      +                                g_xmy(ip),alo,ahi,
      +                                g_xpy(ip),blo,bhi,
      +                                g_w(ip),clo,chi)
             else
 c              g_xpy: X with CIS, Y = 0
 c              g_xmy: not created with CIS
-               call nga_matmul_patch('n','t',0.5d0*omega(ir),1.0d0,
-     +                                g_xpy(ip),alo,ahi,
-     +                                g_xpy(ip),blo,bhi,
-     +                                g_w(ip),clo,chi)
-               call nga_matmul_patch('n','t',0.5d0*omega(ir),1.0d0,
+               call tddft_patch3mxm('n','t',omega(ir),1.0d0,
      +                                g_xpy(ip),alo,ahi,
      +                                g_xpy(ip),blo,bhi,
      +                                g_w(ip),clo,chi)
@@ -452,7 +448,7 @@ subroutine tddft_grad_compute_w(rtdb,ihdl_geom,ihdl_bfao,tol2e,
       ichnk(2) = -1
       ichnk(3) = -1
       if (.not.nga_create(mt_dbl,3,idim,'vec Puv',ichnk,g_puv))
-     +    call errquit(pname//'failed to create g_puv',0,GA_ERR)
+     +     call errquit(pname//'failed to create g_puv',0,GA_ERR)
 c
 c     - Puv = sum_pq Cup*Ppq*Cvq
 c
@@ -841,7 +837,7 @@ subroutine tddft_grad_compute_w(rtdb,ihdl_geom,ihdl_bfao,tol2e,
           chi(2) = naoc(ip)
           clo(3) = naoc(ip)+1
           chi(3) = naoc(ip)+nav(ip)
-          call nga_matmul_patch('n','n',1.0d0,1.0d0,g_hij(ip),alo,ahi,
+          call tddft_patch3mxm('n','n',1.0d0,1.0d0,g_hij(ip),alo,ahi,
      +         g_xpy(ip),blo,bhi,g_w(ip),clo,chi)
         enddo
       enddo
@@ -885,11 +881,11 @@ subroutine tddft_grad_compute_w(rtdb,ihdl_geom,ihdl_bfao,tol2e,
 c a g_xmy array for CIS.  The linear transformation H^-[X] still exists
 c in CIS.
             if (.not.tda) then
-              call nga_matmul_patch('n','n',-1.0d0,1.0d0,
+              call tddft_patch3mxm('n','n',-1.0d0,1.0d0,
      +             g_hij(ip),alo,ahi,
      +             g_xmy(ip),blo,bhi,g_w(ip),clo,chi)
             else
-              call nga_matmul_patch('n','n',-1.0d0,1.0d0,
+              call tddft_patch3mxm('n','n',-1.0d0,1.0d0,
      +             g_hij(ip),alo,ahi,
      +             g_xpy(ip),blo,bhi,g_w(ip),clo,chi)
             endif
@@ -939,22 +935,18 @@ subroutine tddft_grad_compute_w(rtdb,ihdl_geom,ihdl_bfao,tol2e,
             chi(3) = naoc(ip)+nav(ip)
 c
             if (.not.tda) then
-             call nga_matmul_patch('t','n',0.5d0*omega(ir),0.0d0,
+            call tddft_patch3mxm('t','n',0.5d0*omega(ir),0.0d0,
      +                              g_xpy(ip),alo,ahi,
      +                              g_xmy(ip),blo,bhi,
      +                              g_w(ip),clo,chi)
-             call nga_matmul_patch('t','n',0.5d0*omega(ir),1.0d0,
+            call tddft_patch3mxm('t','n',0.5d0*omega(ir),1.0d0,
      +                              g_xmy(ip),alo,ahi,
      +                              g_xpy(ip),blo,bhi,
      +                              g_w(ip),clo,chi)
             else
 c            g_xpy: X with CIS, Y = 0
 c            g_xmy: not created with CIS
-             call nga_matmul_patch('t','n',0.5d0*omega(ir),0.0d0,
-     +                            g_xpy(ip),alo,ahi,
-     +                            g_xpy(ip),blo,bhi,
-     +                            g_w(ip),clo,chi)
-             call nga_matmul_patch('t','n',0.5d0*omega(ir),1.0d0,
+             call tddft_patch3mxm('t','n',omega(ir),0.0d0,
      +                            g_xpy(ip),alo,ahi,
      +                            g_xpy(ip),blo,bhi,
      +                            g_w(ip),clo,chi)
diff --git a/src/nwdft/lr_tddft_grad/tddft_grad_init.F b/src/nwdft/lr_tddft_grad/tddft_grad_init.F
index aa52bf56b52..4e5f54d1641 100644
--- a/src/nwdft/lr_tddft_grad/tddft_grad_init.F
+++ b/src/nwdft/lr_tddft_grad/tddft_grad_init.F
@@ -127,6 +127,8 @@ subroutine tddft_grad_init(rtdb,ipol,tda,nat,
 c
       logical xc_ngot3rd
       external xc_ngot3rd
+
+      logical,external :: is_libxcon
 c
 c     preliminaries: general parameters
       nao     = 0
@@ -240,6 +242,7 @@ subroutine tddft_grad_init(rtdb,ipol,tda,nat,
       do n=1,numfunc
         xca=xca+dabs(cfac(n))
       enddo
+      if (is_libxcon()) xca = xca + 1d0
       if ((xca.gt.1.0d-8).and.(dabs(xfac(1)).le.1.0d-8)) then
 c       Pure DFT
         ldft=.true.
diff --git a/src/nwdft/rt_tddft/headers/rt_tddft.fh b/src/nwdft/rt_tddft/headers/rt_tddft.fh
index 5b2461a70da..54206247b52 100644
--- a/src/nwdft/rt_tddft/headers/rt_tddft.fh
+++ b/src/nwdft/rt_tddft/headers/rt_tddft.fh
@@ -35,13 +35,14 @@ C      character(*), parameter     :: out_tag = "<rt_tddft>: "
 C
 C     Unit conversions.
 C
+#include "util_params.fh"
       double precision, parameter :: au2fs = 0.024189d0      ! au time to femtoseconds
       double precision, parameter :: au2vnm = 514.21d0       ! au elec field to V/nm
-      double precision, parameter :: au2debye = 2.541746d0   ! au dip mom to debye
-      double precision, parameter :: au2ev = 27.2114         ! au energy to eV
+      double precision, parameter :: au2debye = cau2debye    ! au dip mom to debye
+      double precision, parameter :: au2ev = cau2ev          ! au energy to eV
       double precision, parameter :: deg2rad = 180d0 / dpi   ! 1 deg in radians
-      double precision, parameter :: au2ang = 0.5291772489d0 ! 1 au (Bohr) in Angstroms
-      double precision, parameter :: ang2au = 1.889725989d0  ! 1 Angstrom in au (Bohr)
+      double precision, parameter :: au2ang = cau2ang        ! 1 au (Bohr) in Angstroms
+      double precision, parameter :: ang2au = cang2au        ! 1 Angstrom in au (Bohr)
 
       
 C
diff --git a/src/nwdft/scf_dft/dft_fockbld.F b/src/nwdft/scf_dft/dft_fockbld.F
index 2302caddd37..d33a5713f2f 100644
--- a/src/nwdft/scf_dft/dft_fockbld.F
+++ b/src/nwdft/scf_dft/dft_fockbld.F
@@ -70,6 +70,8 @@ subroutine dft_fockbld(rtdb,natoms,ntotel,
 c
       integer g_frozemb       ! frozen embedding ga
       double precision Efrozemb  ! energy
+
+      integer g_cosmo
 c
 c     timings
 c
@@ -266,11 +268,15 @@ subroutine dft_fockbld(rtdb,natoms,ntotel,
 cc AJL/Begin/SPIN ECPs
       if(cosmo_on.and.cosmo_phase.eq.2) then
 c         call int_1e_ga(ao_bas_han,ao_bas_han,g_fock,
-         call int_1e_ga(ao_bas_han,ao_bas_han,g_focks(1),
-     &                  'cos_chg_pot',.false.)
+         if (.not.ga_duplicate(g_focks(1),g_cosmo,'cosmo'))
+     &     call errquit('dft_fockbld: create g_cosmo',0,GA_ERR)
+         call ga_zero(g_cosmo)
+         call cosmo_fock(ao_bas_han, g_cosmo)
+         call ga_add(1d0, g_cosmo, 1d0, g_focks(1), g_focks(1))
          if (ecp_channels.gt.1)
-     &     call int_1e_ga(ao_bas_han,ao_bas_han,g_focks(2),
-     &                    'cos_chg_pot',.false.)
+     &     call ga_add(1d0, g_cosmo, 1d0, g_focks(2), g_focks(2))
+         if (.not.ga_destroy(g_cosmo))
+     &     call errquit('dft_fockbld: destroy g_cosmo',0,GA_ERR)    
       endif
 
 c     == Copy Fock matrix to individual components for normal calcs ==
diff --git a/src/nwdft/scf_dft/dft_main0d.F b/src/nwdft/scf_dft/dft_main0d.F
index 438b1228dc5..f8428918287 100644
--- a/src/nwdft/scf_dft/dft_main0d.F
+++ b/src/nwdft/scf_dft/dft_main0d.F
@@ -125,7 +125,11 @@ logical function dft_main0d(rtdb)
       call slexit
       call slexit2
       if (.not. rtdb_cget(rtdb, 'dft:scaladiag',1,yev))
+#ifdef USE_PDSYEVR__
+     &     yev='r'
+#else
      &     yev='d'
+#endif
       if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb))
      &     nb=0
 #endif
diff --git a/src/nwdft/scf_dft_cg/dft_roks_fock.F b/src/nwdft/scf_dft_cg/dft_roks_fock.F
index 10150625715..5b1bf93614d 100644
--- a/src/nwdft/scf_dft_cg/dft_roks_fock.F
+++ b/src/nwdft/scf_dft_cg/dft_roks_fock.F
@@ -278,7 +278,7 @@ subroutine dft_roks_fock(rtdb, geom, basis, nclosed, nopen, nmo,
      &                                  1,           ! 1 = closed  shell
      &                                  g_dens,      ! input density
      &                                  cosmo_file)  ! cosmo charges file name
-       call int_1e_ga(basis,basis,g_hcore,'cos_chg_pot',.false.)
+       call cosmo_fock(basis,g_hcore)
        if (.not.ga_destroy(g_dens))
      &  call errquit('dft_roks_fock: ga_destroy failed g_dens',0,GA_ERR)
       endif  ! cosmo check
diff --git a/src/nwdft/scf_dft_cg/dft_uks_energy.F b/src/nwdft/scf_dft_cg/dft_uks_energy.F
index 24fcae86ce4..5f460baf645 100644
--- a/src/nwdft/scf_dft_cg/dft_uks_energy.F
+++ b/src/nwdft/scf_dft_cg/dft_uks_energy.F
@@ -352,7 +352,7 @@ subroutine dft_uks_energy( rtdb, g_vecs, eone, etwo, exc, enrep,
      &                                  2,           ! 2 = open shell
      &                                  g_dens,      ! input density
      &                                  cosmo_file)  ! cosmo charges file name
-        call int_1e_ga(basis,basis,g_hcore,'cos_chg_pot',.false.)
+        call cosmo_fock(basis,g_hcore)
         do i = 1, 2
          if (.not.ga_destroy(g_dens(i)))
      &    call errquit('uhf_energy: ga_destroy failed g_dens',0,GA_ERR)
diff --git a/src/nwdft/so_dft/dft_scf_so.F b/src/nwdft/so_dft/dft_scf_so.F
index 5f495f4f2f3..6b81a1a0a62 100644
--- a/src/nwdft/so_dft/dft_scf_so.F
+++ b/src/nwdft/so_dft/dft_scf_so.F
@@ -1269,8 +1269,7 @@ logical function dft_scf_so
        cosmo_file = "cosmo.xyz"
        call cosmo_charges_from_dmat(rtdb, ao_bas_han, geom,
      &          ecosmo, odbug, ipol, g_dens, cosmo_file)
-       call int_1e_ga(ao_bas_han, ao_bas_han, g_fock,
-     &    'cos_chg_pot',.false.)
+       call cosmo_fock(ao_bas_han, g_fock)
        call ga_dadd(one, g_dens(1), one, g_dens(2), g_dens(1))
        Ecore = ga_ddot(g_dens(1), g_fock)
        call ga_dadd(one, g_dens(1), onem, g_dens(2), g_dens(1))
diff --git a/src/nwdft/so_dft/movecs_anal_so.F b/src/nwdft/so_dft/movecs_anal_so.F
index 1cfcccba9c5..0747242e4ab 100644
--- a/src/nwdft/so_dft/movecs_anal_so.F
+++ b/src/nwdft/so_dft/movecs_anal_so.F
@@ -276,6 +276,7 @@ subroutine xlm_so_ao_poles(basis, center, g_xlm)
 #include "global.fh"
 #include "bas.fh"
 #include "geom.fh"
+#include "util_params.fh"
 c     
       integer basis             ! [input] basis 
       double precision center(3) ! [input] the expansion center
@@ -283,9 +284,8 @@ subroutine xlm_so_ao_poles(basis, center, g_xlm)
 c
       double precision one, two
       parameter (one=1.d0, two=2.d0)
-      double precision autoang, autoang2
-      parameter (autoang = 0.529177249)
-      parameter (autoang2 = autoang*autoang)
+      double precision autoang2
+      parameter (autoang2 = cau2ang*cau2ang)
 c
       integer mcart, l_xlm, k_xlm
       integer geom
@@ -364,17 +364,17 @@ subroutine xlm_so_ao_poles(basis, center, g_xlm)
 c       write(6,*)' l, i, mcart, j, ind-k_mp, dbl_mb(ind) ',
 c     &             l, i, mcart, j, ind-k_mp, dbl_mb(ind)
                            if (l.eq.1.and.mcart.eq.1)then
-                              dbl_mb(ioff) = dbl_mb(ind)*autoang
+                              dbl_mb(ioff) = dbl_mb(ind)*cau2ang
 c                              write(6,*)' ioff-k_xlm ', ioff-k_xlm
                            endif
                            if (l.eq.1.and.mcart.eq.2)then
                               ioff = ioff + 1
-                              dbl_mb(ioff) = dbl_mb(ind)*autoang
+                              dbl_mb(ioff) = dbl_mb(ind)*cau2ang
 c                              write(6,*)' ioff-k_xlm ', ioff-k_xlm
                            endif
                            if (l.eq.1.and.mcart.eq.3)then
                               ioff = ioff + 2
-                              dbl_mb(ioff) = dbl_mb(ind)*autoang
+                              dbl_mb(ioff) = dbl_mb(ind)*cau2ang
 c                              write(6,*)' ioff-k_xlm ', ioff-k_xlm
                            endif
                            if (l.eq.2.and.mcart.eq.1)then
diff --git a/src/nwdft/xc/GNUmakefile b/src/nwdft/xc/GNUmakefile
index f78ffa436f9..117539bd2ae 100644
--- a/src/nwdft/xc/GNUmakefile
+++ b/src/nwdft/xc/GNUmakefile
@@ -37,7 +37,8 @@ HEADERS = xc.fh xc_vdw.fh xc_params.fh xc_hcth.fh
 	xc_vwn_4.o \
 	xc_vwn_5.o \
 	xc_eval_fnl.o xc_fd.o xc_pbe96.o  \
-	xc_hcth.o  xc_xpbe96.o xc_xpw91.o xc_tarad.o xc_murakn.o \
+	xc_hcth.o  xc_xpbe96.o xc_xpw91.o xc_tarad.o xc_murakn.o xc_mitani.o \
+	xc_mitani_dmr.o \
 	xc_signf.o  xc_gill96.o  xc_xmpw91.o  xc_xpkzb99.o \
 	xc_cpkzb99.o   xc_cMpbe96.o xc_xtpss03.o xc_ctpss03.o \
 	xc_oep.o xc_sic_pert.o xc_sic.o localize_sic.o \
@@ -49,7 +50,7 @@ HEADERS = xc.fh xc_vdw.fh xc_params.fh xc_hcth.fh
 	xc_camb88.o xc_att_xc.o xc_camxpbe96.o xc_camxlsd.o xc_xwpbe.o hse08fx.o \
 	xc_vdw_main.o xc_vdw_util.o \
 	xc_xsogga.o xc_xmvs15.o \
-	xc_xm11.o \
+	xc_xm11.o xc_xmn12.o xc_xmn15.o \
 	xc_csogga.o\
 	xc_cm11.o \
 	steric_energy.o\
@@ -57,7 +58,7 @@ HEADERS = xc.fh xc_vdw.fh xc_params.fh xc_hcth.fh
 	ts_eval_fnl.o ts_tf.o ts_vw.o xc_xn12.o \
 	xc_xscan.o xc_cscan.o xc_xscanl.o xc_cscanl.o ts_pc.o\
 	xc_xncap.o xc_xncap.o xc_xr2scan.o xc_xr2scanl.o\
-	xc_cr2scan.o xc_cr2scanl.o
+	xc_cr2scan.o xc_cr2scanl.o xc_hcth_extra.o
 
      LIBRARY = libnwdft.a
 
@@ -70,7 +71,7 @@ LIB_INCLUDES = -I../include
                xc_oep.F xc_sic_pert.F xc_sic.F localize_sic.F \
                xc_eval_basis.F xc_eval_fnl.F xc_fd.F xc_optc.F xc_atomblock.F scat_mat.F \
                xc_replicated.F xc_vdw_main.F xc_vdw_util.F\
-               xc_3rd_deriv.F xc_hcth.F ts_tf.F xc_xn12.F
+               xc_3rd_deriv.F xc_hcth.F ts_tf.F xc_xn12.F xc_util.F
 
 include ../../config/makefile.h
 include ../../config/makelib.h
diff --git a/src/nwdft/xc/xc.fh b/src/nwdft/xc/xc.fh
index 357e8547953..bf24a54f641 100644
--- a/src/nwdft/xc/xc.fh
+++ b/src/nwdft/xc/xc.fh
@@ -2,5 +2,5 @@ c
 c     Common for xc parameters 
 c
       integer numfunc
-      parameter(numfunc=80) 
+      parameter(numfunc=100) 
 c $Id$
diff --git a/src/nwdft/xc/xc_chkdispauto.F b/src/nwdft/xc/xc_chkdispauto.F
index dab96e0d99b..b748dd0931d 100644
--- a/src/nwdft/xc/xc_chkdispauto.F
+++ b/src/nwdft/xc/xc_chkdispauto.F
@@ -11,9 +11,10 @@ logical function xc_chkdispauto()
       logical lhasautodisp,out1
       lhasautodisp = .false.
 c
-c     beck97-d, ssb-d
+c     beck97-d, ssb-d, s12, wb97-d3
       lhasautodisp = xccomb(37).or.xccomb(46).or.xccomb(60).or.
-     &               xccomb(61).or.xccomb(62).or.xccomb(63)
+     &     xccomb(61).or.xccomb(62).or.xccomb(63).or.
+     O     xccomb(78)
       if (util_module_avail("nwxc")) then
          call nwxc_getvals("nwxc_has_disp",out1)
           lhasautodisp = lhasautodisp.or.out1
diff --git a/src/nwdft/xc/xc_cm06.F b/src/nwdft/xc/xc_cm06.F
index e18fbc9f814..a3e1bb06746 100644
--- a/src/nwdft/xc/xc_cm06.F
+++ b/src/nwdft/xc/xc_cm06.F
@@ -10,6 +10,7 @@
 c                              ijzy - 4  M06-2X
 c                              ijzy - 5 revM06-L
 c                              ijzy - 6 revM06
+c                              ijzy - 7 M06-SX
 
       Subroutine xc_cm06(tol_rho, cfac, lcfac, nlcfac, rho, delrho, 
      &                     nq, ipol, Ec, qwght, ldew, func,
@@ -144,6 +145,13 @@ Subroutine xc_cm06(tol_rho, cfac, lcfac, nlcfac, rho, delrho,
          sopp2= -1.884581043D+00
          sopp3= -2.780360568D+00
          sopp4= -3.068579344D+00
+      elseif (ijzy.eq.7) then
+C     Parameters for M06-SX Correlation
+         sopp0=  1.63738167314691D-01
+         sopp1=  -4.36481171027951D-01
+         sopp2=  -1.90232628449712D+00
+         sopp3=  -1.42432902881841D+00
+         sopp4=  -9.05909137360893D-01
       else
          call errquit("xc_cm06: illegal value of ijzy",ijzy,UERR)
       endif
@@ -396,6 +404,13 @@ Subroutine m06css(Tol_Rho,PX,GX,TX,F,FP,FG,FT,EUEG,Chi,EUEGP,
          sss2=  -1.823747562D+00
          sss3=  -1.384430429D+00
          sss4=  -4.423253381D-01
+      elseif (ijzy.eq.7) then
+C     Parameters for M06-SX Correlation
+         sss0=  1.17575011057022D+00
+         sss1=  6.58083496678423D-01
+         sss2=  -2.78913774852905D+00
+         sss3=  -1.18597601856255D+00
+         sss4=  1.16439928209688D+00
       else
          call errquit("m06css: illegal value of ijzy",ijzy,UERR)
       endif
diff --git a/src/nwdft/xc/xc_cm11.F b/src/nwdft/xc/xc_cm11.F
index df7ff6a2ef0..f240efaa9dd 100644
--- a/src/nwdft/xc/xc_cm11.F
+++ b/src/nwdft/xc/xc_cm11.F
@@ -20,6 +20,11 @@ Subroutine xc_cm11(tol_rho, cfac, lcfac, nlcfac, rho, delrho,
 c       ijzy - 2 M08-SO (a)                                            c
 c       ijzy - 3 M11 (b)                                               c
 c       ijzy - 4 M11-L (c)                                             c
+*       ijzy - 5 MN12-L                                                *
+*       ijzy - 6 MN12-SX                                                *
+*       ijzy - 7 MN15-L                                                *
+*       ijzy - 8 MN15                                                  *
+*       ijzy - 9 revM11                                                *
 c                                                                      c
 c Coded by Roberto Peverati (12/11)                                    c
 c                                                                      c
@@ -266,6 +271,144 @@ Subroutine xc_cm11(tol_rho, cfac, lcfac, nlcfac, rho, delrho,
         bt9=   0.000000D+00
         bt10=  0.000000D+00
         bt11=  0.000000D+00
+       elseif (ijzy.eq.5) then
+C     Parameters for MN12-L
+        at0=  8.844610D-01
+        at1= -2.202279D-01
+        at2=  5.701372D+00
+        at3= -2.562378D+00
+        at4= -9.646827D-01
+        at5=  1.982183D-01
+        at6=  1.019976D+01
+        at7=  9.789352D-01
+        at8= -1.512722D+00
+        at9=  0.000000D+00
+        at10=  0.000000D+00
+        at11=  0.000000D+00
+C
+        bt0=  5.323948D-01
+        bt1= -5.831909D+00
+        bt2=  3.882386D+00
+        bt3=  5.878488D+00
+        bt4=  1.493228D+01
+        bt5= -1.374636D+01
+        bt6= -8.492327D+00
+        bt7= -2.486548D+00
+        bt8= -1.822346D+01
+        bt9=  0.000000D+00
+        bt10=  0.000000D+00
+        bt11=  0.000000D+00
+       elseif (ijzy.eq.6) then
+C     Parameters for MN12-SX
+        at0=  7.171161D-01
+        at1= -2.380914D+00
+        at2=  5.793565D+00
+        at3= -1.243624D+00
+        at4=  1.364920D+01
+        at5= -2.110812D+01
+        at6= -1.598767D+01
+        at7=  1.429208D+01
+        at8=  6.149191D+00
+        at9=  0.000000D+00
+        at10=  0.000000D+00
+        at11=  0.000000D+00
+C
+        bt0=  4.663699D-01
+        bt1= -9.110685D+00
+        bt2=  8.705051D+00
+        bt3= -1.813949D+00
+        bt4= -4.147211D-01
+        bt5= -1.021527D+01
+        bt6=  8.240270D-01
+        bt7=  4.993815D+00
+        bt8= -2.563930D+01
+        bt9=  0.000000D+00
+        bt10=  0.000000D+00
+        bt11=  0.000000D+00
+       elseif (ijzy.eq.7) then
+C     Parameters for MN15-L
+        at0=  0.952058087D+00
+        at1=  -0.756954364D+00
+        at2=  5.677396094D+00
+        at3=  -5.017104782D+00
+        at4=  -5.10654071D+00
+        at5=  -4.812053335D+00
+        at6=  3.397640087D+00
+        at7=  1.980041517D+00
+        at8=  10.1231046D+00
+        at9=  0.0000000D+00
+        at10=  0.0000000D+00
+        at11=  0.0000000D+00
+C
+        bt0=  0.819504932D+00
+        bt1=  -7.689358913D+00
+        bt2=  -0.70532663D+00
+        bt3=  -0.600096421D+00
+        bt4=  11.03332527D+00
+        bt5=  5.861969337D+00
+        bt6=  8.913865465D+00
+        bt7=  5.74529876D+00
+        bt8=  4.254880837D+00
+        bt9=  0.0000000D+00
+        bt10=  0.0000000D+00
+        bt11=  0.0000000D+00
+       elseif (ijzy.eq.8) then
+C     Parameters for MN15
+        at0=  1.093250748D+00
+        at1=  -0.269735037D+00
+        at2=  6.368997613D+00
+        at3=  -0.245337101D+00
+        at4=  -1.587103441D+00
+        at5=  0.124698862D+00
+        at6=  1.605819855D+00
+        at7=  0.466206031D+00
+        at8=  3.484978654D+00
+        at9=  0.0000000D+00
+        at10=  0.0000000D+00
+        at11=  0.0000000D+00
+C           
+        bt0=  1.427424993D+00
+        bt1=  -3.57883682D+00
+        bt2=  7.398727547D+00
+        bt3=  3.927810559D+00
+        bt4=  2.789804639D+00
+        bt5=  4.988320462D+00
+        bt6=  3.079464318D+00
+        bt7=  3.521636859D+00
+        bt8=  4.769671992D+00
+        bt9=  0.0000000D+00
+        bt10=  0.0000000D+00
+        bt11=  0.0000000D+00
+       elseif (ijzy.eq.9) then
+C     Parameters for revM11
+        at0=  1.00000000000D+00
+        at1=  0.00000000000D+00
+        at2= -0.78602129830D+00
+        at3= -5.11325854250D+00
+        at4= -4.07164888780D+00
+        at5=  1.58064212140D+00
+        at6=  8.41356875670D+00
+        at7=  0.00000000000D+00
+        at8=  0.00000000000D+00
+        at9=  0.00000000000D+00
+        at10=  0.00000000000D+00
+        at11=  0.00000000000D+00
+C
+        bt0=  0.97328390240D+00
+        bt1= -2.16744503960D+00
+        bt2= -9.33183245720D+00
+        bt3= -12.9399606617D+00
+        bt4= -2.21293206600D+00
+        bt5= -2.95085491000D+00
+        bt6= -1.50663193600D+00
+        bt7=  0.00000000000D+00
+        bt8=  0.00000000000D+00
+        bt9=  0.00000000000D+00
+        bt10=  0.00000000000D+00
+        bt11=  0.00000000000D+00
+      else
+         call errquit(' xc_cm11: ijzy not valid ',ijzy, 0)
+C
        endif
 
 
diff --git a/src/nwdft/xc/xc_cvs98.F b/src/nwdft/xc/xc_cvs98.F
index 78b5426e4d1..23fc762f282 100644
--- a/src/nwdft/xc/xc_cvs98.F
+++ b/src/nwdft/xc/xc_cvs98.F
@@ -12,6 +12,7 @@
 c                              ijzy - 5  M06-2X
 c                              ijzy - 6  revM06
 c                              ijzy - 7  revM06-L
+c                              ijzy - 8 M06-sx
 c
       Subroutine xc_cvs98(tol_rho, cfac, lcfac, nlcfac, rho, delrho,  
      &                     nq, ipol, Ec, qwght, ldew, func,
@@ -158,6 +159,14 @@ Subroutine xc_cvs98(tol_rho, cfac, lcfac, nlcfac, rho, delrho,
               r10= 0.000000D+00
               r11= 0.000000D+00
               r12= 4.076285162D-04
+C     Parameters for M06-SX
+      elseif (ijzy.eq.8) then
+              r7=  7.40594619832397D-01
+              r8=  1.23306511345974D-02
+              r9=  -1.88253421850249D-02
+              r10=  0.000000D+00
+              r11=  0.000000D+00
+              r12=  4.87276242162303D-04
       else
          call errquit("xc_cvs98: illegal value of ijzy",ijzy,UERR)
       endif
@@ -404,6 +413,14 @@ Subroutine vs98ss(tol_rho,PX,GX,TX,F,FP,FG,FT,EUEG,Z,Chi,EUEGP,
               r16=  0.000000D+00
               r17=  0.000000D+00
               r18=  2.280677172D-04
+C     Parameters for M06-SX
+      elseif (ijzy.eq.8) then
+              r13=  8.17322574473352D-02
+              r14= -2.88531085759385D-02
+              r15=  9.05917734868130D-02
+              r16=  0.000000D+00
+              r17=  0.000000D+00
+              r18= -4.86297499082106D-04
       else
         call errquit("vs98ss: illegal value of ijzy",ijzy,UERR)
       endif
diff --git a/src/nwdft/xc/xc_eval_fnl.F b/src/nwdft/xc/xc_eval_fnl.F
index b81915a0b13..991ae62c561 100644
--- a/src/nwdft/xc/xc_eval_fnl.F
+++ b/src/nwdft/xc/xc_eval_fnl.F
@@ -227,6 +227,8 @@ Subroutine xc_eval_fnl(rho, delrho, Amat, Amat2, Cmat, Cmat2,
         endif
         return
       endif
+
+
 c      if (ldew.or.ldew3) call dfill(nq, 0.d0, func, 1)
 c      if (ldew) call dfill(nq, 0.d0, func, 1)
 c
@@ -310,6 +312,21 @@ Subroutine xc_eval_fnl(rho, delrho, Amat, Amat2, Cmat, Cmat2,
          dohcth=.true.
          nx=75
          nc=75
+      elseif (abs(xfac(76)).gt.eps.or.abs(cfac(76)).gt.eps)then
+         whichf='wb97'
+         dohcth=.true.
+         nx=76
+         nc=76
+      elseif (abs(xfac(77)).gt.eps.or.abs(cfac(77)).gt.eps)then
+         whichf='wb9x'
+         dohcth=.true.
+         nx=77
+         nc=77
+      elseif (abs(xfac(78)).gt.eps.or.abs(cfac(78)).gt.eps)then
+         whichf='w9d3'
+         dohcth=.true.
+         nx=78
+         nc=78
       elseif (abs(xfac(5)).gt.eps.or.abs(cfac(14)).gt.eps)then
          whichf='b970'
          dohcth=.true.
@@ -365,6 +382,11 @@ Subroutine xc_eval_fnl(rho, delrho, Amat, Amat2, Cmat, Cmat2,
          dohcth=.true.
          nx=45
          nc=45
+      elseif (abs(cfac(82)).gt.eps)then
+         whichf='n12s'
+         dohcth=.true.
+         nx=82
+         nc=82
       endif
       if(dohcth) then  
          if (.not. do_2nd) then
@@ -1122,6 +1144,84 @@ Subroutine xc_eval_fnl(rho, delrho, Amat, Amat2, Cmat, Cmat2,
          endif
       endif
 c
+c revM11   meta GGA Exchange
+c
+      if (abs(xfac(79)).gt.eps)then
+         if (.not. do_2nd) then
+            call xc_xm11(tol_rho, xfac(79), lxfac(79), nlxfac(79),
+     &           rho, delrho, Amat, Cmat, nq, ipol,
+     &           Ex, qwght,ldew, func,ttau,Mmat,5)
+         else
+            call xc_xm11_d2()
+         endif
+      endif
+c
+c mn12-l Exchange
+c
+      
+      if (abs(xfac(80)).gt.eps)then
+         if (.not. do_2nd) then
+            call xc_xmn12l(tol_rho, xfac(80), lxfac(80), nlxfac(80),
+     &           rho, delrho, ttau, Amat, Cmat, mmat, nq, ipol,
+     &           Ex, qwght,ldew, func)
+         else
+            call xc_xmn12_d2()
+         endif
+      endif
+c
+c mn12-sx Exchange
+c
+
+      if (abs(xfac(81)).gt.eps)then
+         if (.not. do_2nd) then
+            call xc_xmn12sx(tol_rho, xfac(81), lxfac(81), nlxfac(81),
+     &           rho, delrho, ttau, Amat, Cmat, mmat, nq, ipol,
+     &           Ex, qwght,ldew, func)
+         else
+            call xc_xmn12_d2()
+         endif
+      endif
+c
+c m06-sx Exchange
+c
+
+      if (abs(xfac(85)).gt.eps)then
+         if (.not. do_2nd) then
+            call xc_xm06(tol_rho, xfac(85), lxfac(85), nlxfac(85),
+     &           rho, delrho, Amat, Cmat, nq, ipol,
+     &           Ex, qwght,ldew, func,ttau,Mmat,7)
+         else
+            call xc_xm06_d2()
+         endif
+      endif
+
+c
+c mn15-l Exchange
+c
+      
+      if (abs(xfac(83)).gt.eps)then
+         if (.not. do_2nd) then
+            call xc_xmn15l(tol_rho, xfac(83), lxfac(83), nlxfac(83),
+     &           rho, delrho, ttau, Amat, Cmat, mmat, nq, ipol,
+     &           Ex, qwght,ldew, func)
+         else
+            call xc_xmn15_d2()
+         endif
+      endif
+c
+c mn15 Exchange
+c
+      
+      if (abs(xfac(84)).gt.eps)then
+         if (.not. do_2nd) then
+            call xc_xmn15(tol_rho, xfac(84), lxfac(84), nlxfac(84),
+     &           rho, delrho, ttau, Amat, Cmat, mmat, nq, ipol,
+     &           Ex, qwght,ldew, func)
+         else
+            call xc_xmn15_d2()
+         endif
+      endif
+c
 c SOGGA GGA Exchange
 c
       if (abs(xfac(52)).gt.eps)then
@@ -1175,7 +1275,7 @@ Subroutine xc_eval_fnl(rho, delrho, Amat, Amat2, Cmat, Cmat2,
      &           rho, delrho, Amat, Cmat, nq, ipol, 
      &           Ex, qwght,ldew,func)
          else
-            call xc_xpw86(tol_rho, xfac(56), lxfac(56), nlxfac(56), 
+            call xc_xpw86_d2(tol_rho, xfac(56), lxfac(56), nlxfac(56), 
      &           rho, delrho, Amat, Amat2, Cmat, Cmat2, nq, ipol, 
      &           Ex, qwght,ldew,func)
          endif
@@ -1253,6 +1353,71 @@ Subroutine xc_eval_fnl(rho, delrho, Amat, Amat2, Cmat, Cmat2,
          endif
       endif
 c
+c     crevm11
+c      
+      if (abs(cfac(79)).gt.eps)then
+         if (.not. do_2nd) then
+            call xc_cm11(tol_rho, cfac(79), lcfac(79), nlcfac(79),
+     &           rho, delrho,  nq, ipol,
+     &           Ec, qwght, ldew,func,ttau,Amat,Cmat,Mmat,9)
+
+         else
+            call xc_cm11_d2()
+         endif
+      endif
+c
+c     cmn12-l
+c      
+      if (abs(cfac(80)).gt.eps)then
+         if (.not. do_2nd) then
+            call xc_cm11(tol_rho, cfac(80), lcfac(80), nlcfac(80),
+     &           rho, delrho,  nq, ipol,
+     &           Ec, qwght, ldew,func,ttau,Amat,Cmat,Mmat,5)
+
+         else
+            call xc_cm11_d2()
+         endif
+      endif
+c
+c     cmn12-sx
+c      
+      if (abs(cfac(81)).gt.eps)then
+         if (.not. do_2nd) then
+            call xc_cm11(tol_rho, cfac(81), lcfac(81), nlcfac(81),
+     &           rho, delrho,  nq, ipol,
+     &           Ec, qwght, ldew,func,ttau,Amat,Cmat,Mmat,6)
+
+         else
+            call xc_cm11_d2()
+         endif
+      endif
+c
+c     cmn15-l
+c      
+      if (abs(cfac(83)).gt.eps)then
+         if (.not. do_2nd) then
+            call xc_cm11(tol_rho, cfac(83), lcfac(83), nlcfac(83),
+     &           rho, delrho,  nq, ipol,
+     &           Ec, qwght, ldew,func,ttau,Amat,Cmat,Mmat,7)
+
+         else
+            call xc_cm11_d2()
+         endif
+      endif
+c
+c     mn15
+c      
+      if (abs(cfac(84)).gt.eps)then
+         if (.not. do_2nd) then
+            call xc_cm11(tol_rho, cfac(84), lcfac(84), nlcfac(84),
+     &           rho, delrho,  nq, ipol,
+     &           Ec, qwght, ldew,func,ttau,Amat,Cmat,Mmat,8)
+
+         else
+            call xc_cm11_d2()
+         endif
+      endif
+c
 c     csogga is special in that the GGA part is
 c     defined to be dependent on
 c     the E(LDA) ...
@@ -1583,7 +1748,20 @@ Subroutine xc_eval_fnl(rho, delrho, Amat, Amat2, Cmat, Cmat2,
          if (.not. do_2nd) then
             call xc_xn12(tol_rho, xfac(45), lxfac(45), nlxfac(45),
      &           rho, delrho,  Amat, Cmat, nq, ipol,
-     &           Ex, qwght, ldew,func,1)
+     &           Ex, qwght, ldew,func)
+
+         else
+            call xc_xn12_d2()
+         endif
+      endif
+c
+c     N12-sx
+c
+      if (abs(xfac(82)).gt.eps)then
+         if (.not. do_2nd) then
+            call xc_xn12sx(tol_rho, xfac(82), lxfac(82), nlxfac(82),
+     &           rho, delrho,  Amat, Cmat, nq, ipol,
+     &           Ex, qwght, ldew,func)
 
          else
             call xc_xn12_d2()
@@ -1616,6 +1794,19 @@ Subroutine xc_eval_fnl(rho, delrho, Amat, Amat2, Cmat, Cmat2,
          endif
       endif
 c
+c     M06-sx correlation
+c
+      if (abs(cfac(85)).gt.eps)then
+         if (.not. do_2nd) then
+            call xc_cm06(tol_rho, cfac(85), lcfac(85), nlcfac(85),
+     &           rho, delrho,  nq, ipol,
+     &           Ec, qwght, ldew,func,ttau,Amat,Cmat,Mmat,7)
+
+         else
+            call xc_cm06_d2()
+         endif
+      endif
+c
 c     SCAN meta GGA
 c
       if (abs(xfac(66)).gt.eps) then
@@ -1742,6 +1933,12 @@ Subroutine xc_eval_fnl(rho, delrho, Amat, Amat2, Cmat, Cmat2,
          endif
       endif
 c
+c     libxc potential and energy
+c
+      call nwchem_libxc_compute(nq,Ex,Ec,qwght,rho,delrho,ttau,
+     $     laprho,Amat,Amat2,Amat3,Cmat,Cmat2,Cmat3,Mmat,Lmat,func,
+     $     grad,kske,kslap,ldew,do_2nd,do_3rd)
+c
 c     Calculate the steric energy
 c
       if (lsteric) then
diff --git a/src/nwdft/xc/xc_fd.F b/src/nwdft/xc/xc_fd.F
index 3eb2d3441b2..f650655c84e 100644
--- a/src/nwdft/xc/xc_fd.F
+++ b/src/nwdft/xc/xc_fd.F
@@ -61,7 +61,7 @@ subroutine xc_setup_fd(tol_rho, rho, delrho, qwght, nq, ipol, GC,
 c
 c     Set up perturbed density values
 c
-      call xc_pert_rho(tol_rho, rho, delrho, nq, ipol, GC,
+      call xc_pert_rho(tol_rho, rho, delrho, nq, ipol, npert,
      &     dbl_mb(i_prho), dbl_mb(i_pdelrho))
 c
       return
diff --git a/src/nwdft/xc/xc_ft97.F b/src/nwdft/xc/xc_ft97.F
index b6e8bdfa530..aa9c947c325 100644
--- a/src/nwdft/xc/xc_ft97.F
+++ b/src/nwdft/xc/xc_ft97.F
@@ -258,10 +258,22 @@ SUBROUTINE FT97_EXFUN (RHOA,RHOB,RHOA13,RHOB13,AMA,AMB,FT97,UHF,
       IF(VARIA) THEN
         BETA = BETAA
       ELSE
-        BETA = BETA0+AX*AMA/(BX*BX+AMA)
+         if(ama.gt.tol_rho**2) then
+            BETA = BETA0+AX*AMA/(BX*BX+AMA)
+         else
+            BETA = BETA0
+         endif
       ENDIF
 C     XALPHA : Reduced density gradient xi(sigma), below eq.(11).
-      XALPHA = (AMA/(RHOA*RHOA13)**2)
+      IF(RHOA.LT.tol_rho) THEN
+         FT97 = 0d0
+         corrai=0d0
+      else
+         if(ama.gt.tol_rho**2) then
+            XALPHA = (AMA/(RHOA*RHOA13)**2)
+         else
+            XALPHA = 0d0
+         endif
 C     DENOMA : Denominator in f(xi), eqs. (15) and (16).
       SINHIA = LOG(XALPHA+SQRT(XALPHA*XALPHA+1.0D0))
       DENOMA = SQRT(1.0D0+9.D0*(BETA**2)*XALPHA*(SINHIA**2))
@@ -269,12 +281,23 @@ SUBROUTINE FT97_EXFUN (RHOA,RHOB,RHOA13,RHOB13,AMA,AMB,FT97,UHF,
 C     CORRAI : See eqs.(9),(11),(15) and (16).
 C     CORRAI : Part of integrand in eq.(11) beyond ex(LDA).
       CORRAI =-RHOA*RHOA13*BETA*XALPHA/DENOMA
+      endif
       IF(UHF) THEN
          IF(RHOB.LT.tol_rho) THEN
             FT97   = CORRAI
          ELSE
-            IF(.NOT.VARIA) BETA = BETA0+AX*AMB/(BX*BX+AMB)
-            XBETA  = (AMB/(RHOB*RHOB13)**2)
+            IF(.NOT.VARIA) then
+               if(amb.gt.tol_rho**2) then
+                  BETA = BETA0+AX*AMB/(BX*BX+AMB)
+               else
+                  BETA = BETA0
+               endif
+            endif
+            if(amb.gt.tol_rho**2) then
+               XBETA  = (AMB/(RHOB*RHOB13)**2)
+            else
+               XBETA = 0d0
+            endif
             SINHIB = LOG(XBETA+SQRT(XBETA*XBETA+1.0D0))
             DENOMB = SQRT(1.0D0+9.D0*BETA**2*XBETA*SINHIB**2)
             CORRBI =-BETA*RHOB*RHOB13*XBETA/DENOMB
diff --git a/src/nwdft/xc/xc_hcth.F b/src/nwdft/xc/xc_hcth.F
index 9e0554fa5b5..8c58b70922a 100644
--- a/src/nwdft/xc/xc_hcth.F
+++ b/src/nwdft/xc/xc_hcth.F
@@ -55,7 +55,7 @@ Subroutine xc_hcth(tol_rho, xfac, lxfac, nlxfac,
             gammaval=0.25d0*(delrho(n,1,1)*delrho(n,1,1) +
      &           delrho(n,2,1)*delrho(n,2,1) +
      &           delrho(n,3,1)*delrho(n,3,1))
-            if(gammaval.gt.tol_rho**2)  za=sqrt(gammaval)
+            if(gammaval.gt.0.25d0*tol_rho**2)  za=sqrt(gammaval)
             zb=za
             call hcth(ipol,funcname,
      *           dfdrax,dfdrac, dfdzax,dfdzac, 
@@ -404,7 +404,8 @@ SUBROUTINE hcth(ipol,functional,
         dfdrax = dfdrax + F(n*3+1,1) 
         dfdrac = dfdrac + F(n*3+2,1) + F(n*3+3,1) 
         if(za.gt.tol_rho) then
-            dfdzax = dfdzax + F(n*3+1,3) / za
+           if(abs(F(n*3+1,3)).gt.tol_rho)
+     d          dfdzax = dfdzax + F(n*3+1,3) / za
             dfdzac = dfdzac + (F(n*3+2,3)+F(n*3+3,3)) / za
         endif
       if(ipol.eq.2) then
@@ -495,23 +496,31 @@ SUBROUTINE hcderiv(max_pow_u,ipol,
       DOUBLE PRECISION F_xs,F_xs0 ! this is a function which is called. 
       DOUBLE PRECISION dF_xs_by_drhos, dF_xs_by_dzs,
      ,dF_xs_by_drhos0,dF_xs_by_drhos1,  dF_xs_by_dzs1
+      DOUBLE PRECISION f_xs_new,
+     ,dF_xs_by_drhos_new, dF_xs_by_dzs_new
+      external f_xs_new,
+     ,dF_xs_by_drhos_new, dF_xs_by_dzs_new
+      external          xc_kernel_lrlda
       INTEGER i, j,  n
       integer n1
       double precision x1,x2,x3,x4
-      double precision e_crs1
       double precision drsbydrh
       double precision d2ez
-      double precision decrsdrs
+#include "2ndDerivB97.h"
+#include "case.fh"
+      double precision FCLDA(0:_FXC_RARB)
 C
 C     F_xs computes HCTH contribution to exchange Energy
 C     using Dirac functional as LDA part
 C     usage of F_xs
 C     F_xs(n, sol(), rhoa, za)
-C
+C     =
+c     sol_i*u(za)^n*ex_lda(rhoa)
       F_xs(n1, x1, x2, x3) =
      = (-3.D0*x1*(3.D0/Pi)**(1.D0/3.D0)*x2**(4.D0/3.D0)*
      -     ((0.004D0*x3**2.D0)/(0.004D0*x3**2.D0 +
      -     x2**(8.D0/3.D0)))**n1)/(2.D0*2.D0**(2.D0/3.D0))
+c     special case i=0
       F_xs0( x1, x2, x3) =
      = (-3.D0*x1*(3.D0/Pi)**(1.D0/3.D0)*x2**(4.D0/3.D0)
      -     )/(2.D0*2.D0**(2.D0/3.D0))
@@ -533,8 +542,10 @@ SUBROUTINE hcderiv(max_pow_u,ipol,
      *     x2**3.D0*x3*x3*((0.004D0*x3*x3)/
      /     (x2**(8.D0/3.D0)+0.004D0*x3*x3))**(-1 + n1))/
      /     (x2**(8.D0/3.D0)+0.004D0*x3*x3)**2
+c     special case i=0
        dF_xs_by_drhos0(x1, x2, x3) =  -(x1*(6.D0/Pi)**
      *     (1.D0/3.D0)*x2**(1.D0/3.D0))
+c     special case i=1
        dF_xs_by_drhos1(x1, x2, x3) =  -(x1*(6.D0/Pi)**
      *     (1.D0/3.D0)*x2**(1.D0/3.D0)*((0.004D0*x3*x3)/
      /     (x2**(8.D0/3.D0)+0.004D0*x3*x3)))+
@@ -567,21 +578,8 @@ SUBROUTINE hcderiv(max_pow_u,ipol,
 c     usage
 c     e_crsa1 = e_crs1(rsa12,rsa,rsa32,rsa21)
 c
-      e_crs1(x1,x2,x3,x4) = -0.03108999999999999d0*
-     *  dlog(1.d0 + 32.16468317787069d0/
-     /     (14.1189d0*x1+6.1977d0*x2 + 3.3662d0*x3 +
-     +     0.6251699999999999d0*x4))*(1.d0 + 0.20548d0*x2)
       drsbydrh(x1) = -((1.d0/x1)**(4.D0/3.D0)/
-     -    (6.d0**(2.D0/3.D0)*Pi**(1.D0/3.D0)))
-c     usage decrsdrs(rsa,rsa12,rsa21,rsa32)
-      decrsdrs(x1,x2,x3,x4) = ((1.d0 + 0.20548d0*x1)*
-     -     (6.1977d0 + 7.05945d0/x2 + 1.25034d0*x1+5.0493d0*x2))/
-     -     ((6.1977d0*x1+14.1189d0*x2+0.6251699999999999d0*x3 + 
-     +     3.3662d0*x4)**2d0*(1.d0 + 32.16468317787069d0/
-     -     (6.1977d0*x1+14.1189d0*x2+0.6251699999999999d0*x3+
-     +     3.3662d0*x4))) - 0.006388373199999999d0*
-     -   dlog(1.d0 + 32.16468317787069d0/(6.1977d0*x1 + 14.1189d0*x2 + 
-     -        0.6251699999999999d0*x3 + 3.3662d0*x4)) 
+     -     (6.d0**(2.D0/3.D0)*Pi**(1.D0/3.D0)))
 c
       DO j = 1, 4
         DO n = 1, (max_pow_u+1)*3
@@ -651,10 +649,13 @@ SUBROUTINE hcderiv(max_pow_u,ipol,
          rsb32 = rsb**(3.D0/2.D0)
          rsb21 = rsb**2.D0
 C     
-C     pw91 LDA Ecorr
+C     pw91 LDA Ecorr for rho beta
 C
          if(rhob.gt.tol_rho) then
-            call xc_pw91ldag(rsb, 2, e_crsb1 ,de_crsb1_by_drsb, d2ez)
+               call xc_pw91ldag(rsb, 2, e_crsb1 ,de_crsb1_by_drsb, d2ez)
+c               call dft_xckernel_pwlda(0d0, rhob, FCLDA)
+c               e_crsb1     = FCLDA(_FXC_E)
+c               de_crsb1_by_drsb   = FCLDA(_FXC_RB)
          else
             e_crsb1 = 0d0
             de_crsb1_by_drsb = 0d0
@@ -941,9 +942,19 @@ SUBROUTINE hcderiv(max_pow_u,ipol,
 Cfah -------------------------------
         IF (rhoa.GT.tol_rho) THEN
           if(n.eq.0) then
+           if(cam_omega.eq.0) then
             F_xc(1) = F_xs0 (sol(1), rhoa, za)
+           else
+            F_xc(1) = f_xs_new(0, sol(1), rhoa, za,
+     c           xc_kernel_lrlda, cam_omega)
+           endif
           else
+           if(cam_omega.eq.0) then
             F_xc(n*3+1) = F_xs (n, sol((n*3) + 1), rhoa, za)
+           else
+            F_xc(n*3+1) = f_xs_new(n, sol((n*3) + 1), rhoa, za,
+     c          xc_kernel_lrlda, cam_omega)
+           endif
           endif
         ENDIF
           if(u_caa.gt.tol_rho)then
@@ -956,9 +967,19 @@ SUBROUTINE hcderiv(max_pow_u,ipol,
 
         IF (rhob.GT.tol_rho) THEN
            if(n.eq.0) then
+            if(cam_omega.eq.0) then
           F_xc(1) = F_xc(1)+F_xs0(sol(1), rhob, zb)
+            else
+          F_xc(1) = F_xc(1)+f_xs_new(0,sol(1), rhob, zb,
+     c          xc_kernel_lrlda, cam_omega)
+            endif
            else
+            if(cam_omega.eq.0) then
           F_xc(n*3+1) = F_xc(n*3+1)+F_xs(n, sol((n*3) + 1), rhob, zb)
+            else
+          F_xc(n*3+1) = F_xc(n*3+1)+f_xs_new(n,sol((n*3) + 1), rhob,zb,
+     c          xc_kernel_lrlda, cam_omega)
+            endif
           endif
         ENDIF
           if(u_cbb.gt.tol_rho) then
@@ -984,27 +1005,65 @@ SUBROUTINE hcderiv(max_pow_u,ipol,
 
         if(za.gt.tol_rho)then 
            if(n.eq.0) then
+           if(cam_omega.eq.0) then
             dF_xa(1) = dF_xs_by_drhos0 ( sol(1), rhoa, za) 
+           else
+            dF_xa(1) = dF_xs_by_drhos_new(0,sol(1), rhoa, za,
+     c           xc_kernel_lrlda, cam_omega)
+           endif
             dF_xa(3) = 0d0
          elseif(n.eq.1) then
+           if(cam_omega.eq.0) then
             dF_xa(1) = dF_xs_by_drhos1 (sol(4), rhoa, za) 
             dF_xa(3) = dF_xs_by_dzs1 ( sol(4), rhoa, za)
+           else
+            dF_xa(1) = dF_xs_by_drhos_new(1,sol(4), rhoa, za,
+     c           xc_kernel_lrlda, cam_omega)
+            dF_xa(3) = dF_xs_by_dzs_new(1,sol(4), rhoa, za,
+     c           xc_kernel_lrlda, cam_omega)
+           endif
          else
+           if(cam_omega.eq.0) then
             dF_xa(1) = dF_xs_by_drhos (n, sol((n*3) + 1), rhoa, za) 
             dF_xa(3) = dF_xs_by_dzs (n, sol((n*3) + 1), rhoa, za)
+           else
+            dF_xa(1) = dF_xs_by_drhos_new(n, sol((n*3) + 1), rhoa, za,
+     c           xc_kernel_lrlda, cam_omega)
+            dF_xa(3) = dF_xs_by_dzs_new(n, sol((n*3) + 1), rhoa, za,
+     c           xc_kernel_lrlda, cam_omega)
+           endif
          endif
           endif
 
         if(zb.gt.tol_rho) then
            if(n.eq.0) then
+            if(cam_omega.eq.0) then
              dF_xb(2) = dF_xs_by_drhos0(sol(1), rhob, zb)
+            else
+             dF_xb(2) = dF_xs_by_drhos_new(0,sol(1), rhob, zb,
+     c             xc_kernel_lrlda, cam_omega)
+            endif
              dF_xb(4) = 0d0
           elseif(n.eq.1) then
+           if(cam_omega.eq.0) then
              dF_xb(2) = dF_xs_by_drhos1(sol(4), rhob, zb)
              dF_xb(4) = dF_xs_by_dzs1 ( sol(4), rhob, zb)
+           else
+             dF_xb(2) = dF_xs_by_drhos_new(1,sol(4), rhob, zb,
+     c            xc_kernel_lrlda, cam_omega)
+             dF_xb(4) = dF_xs_by_dzs_new(1,sol(4), rhob, zb,
+     c            xc_kernel_lrlda, cam_omega)
+           endif
           else
+           if(cam_omega.eq.0) then
              dF_xb(2) = dF_xs_by_drhos (n, sol((n*3) + 1), rhob, zb)
              dF_xb(4) = dF_xs_by_dzs (n, sol((n*3) + 1), rhob, zb)
+           else
+             dF_xb(2) = dF_xs_by_drhos_new(n, sol((n*3) + 1), rhob, zb,
+     c            xc_kernel_lrlda, cam_omega)
+             dF_xb(4) = dF_xs_by_dzs_new(n, sol((n*3) + 1), rhob, zb,
+     c            xc_kernel_lrlda, cam_omega)
+           endif
           endif
            endif
 
diff --git a/src/nwdft/xc/xc_hcth.fh b/src/nwdft/xc/xc_hcth.fh
index a4c8cb3ece9..1a9ff0b26ea 100644
--- a/src/nwdft/xc/xc_hcth.fh
+++ b/src/nwdft/xc/xc_hcth.fh
@@ -13,7 +13,7 @@ c
 c     variables passed to hcderiv
 c
       integer numfunc
-      parameter(numfunc=19)
+      parameter(numfunc=21)
 
 Cfah sol -- contains the coefficients of the terms in F_xc
 Cfah        convention: sol(1) = c_{x alpha, 0}, c_{x beta, 0}
@@ -50,11 +50,11 @@ Cfah below.
       integer maxpow(numfunc)
       data maxpow  /     2,   2 ,      2,    4,      4,    4,     4,
      ,              2 ,    4 ,    4    ,   2  ,  4  ,  4 ,        2,
-     ,              4 ,    4 ,    4    ,   4  ,  4  /
+     ,              4 ,    4 ,    4    ,   4  ,  4  , 4  ,  4/
 
       data funcnam/'b970','b980','b971','hcth','hcta','h120','h147',
      ,             'b97g','h407','hp14','b972','407p','b973','b97d',
-     ,             'n120','n12s','ob97','ob9x','h7tz'/
+     ,             'n120','n12s','wb97','wb9x','h7tz','wb9d','w9d3'/
 C               B97        B98   B97-1          HCTH        HCTH-A
 C m max          2,            2,            4,           4,
 Cc X s,0
@@ -63,105 +63,105 @@ Cc X s,0
      ,     +0.109878d+01,1.09163d0,  1.09025d0, 1.1068d0,   1.08184d0,
      ,     +0.103161d+01,+0.827642D+00,+1.08018D0,+7.334648D-01,
      ,     1.086620d+0,0d0          ,0d0       ,1.00000d0,8.42294D-01,
-     ,	   1.09025d0/
+     ,	   1.09025d0  , 7.77964d-1  ,0.804272d0/
 c C ss,0 
       data (coeffs(2,n),n=1,numfunc)/
      ,     +0.17370d+00,-0.120163d0,+0.820011d-01,+0.222601d+00,
      ,     +0.136823d-01, 0.48951d0,  0.56258d0, 0.4883d0,  1.18777d0,
      ,     +0.282414d+01,+0.585808D+00,+0.80302D0,+5.623649D-01,
-     ,     0.22340d+00,1d0           ,8.33615D-01,1.000D0, 1.00D0,
-     ,     +0.56258d0/
+     ,     0.22340d+00,1d0           ,2.63373D+00,1.000D0, 1.00D0,
+     ,     +0.56258d0 ,1.0000d0      ,1.000000d0/
 c C ab,0 
       data (coeffs(3,n),n=1,numfunc)/
      ,     +0.94540d+00,0.934715d0,+0.955689d+00,+0.729974d+00,
      ,     +0.836897d+00,0.51473d0,  0.54235d0,  0.7961d0,  0.58908d0,
      ,     +0.821827d-01,+0.999849D+00,+0.73604D0,+1.133830D+00,
-     ,     +0.690410d+00,1d0          ,2.63373D+00,1.00000D0,1.d0,
-     ,     +0.54235d0/
+     ,     +0.690410d+00,1d0          ,8.33615D-01,1.00000D0,1.d0,
+     ,     +0.54235d0   ,1.00000d0    ,1.000000d0/
 c X s,1 
       data (coeffs(4,n),n=1,numfunc)/
      ,     +0.50730d+00,0.400271d0,+0.573805d+00,-0.744056d+00,
      ,     -0.251173d+01,-0.74720d0, -0.79920d0, -0.8765d0, -0.5183d0,
      ,     -0.360781d+00,+0.478400D-01,-0.4117D0,+2.925270D-01,
      ,     -0.521270d+00,0d0          ,0d0,1.13116D+00,7.26479D-01,
-     ,     -0.79919d0/
+     ,     -0.79919d0   ,6.61160d-1   ,0.698900d0/
 c C ss,1 
       data (coeffs(5,n),n=1,numfunc)/
      ,     +0.23487d+01,2.82332d0,+0.271681d+01,-0.338622d-01,
      ,     +0.268920d+00,-0.26070d0, -0.01710d0, -2.117d0, -2.4029d0,
      ,     +0.318843d-01,-0.691682D+00,-1.0479D0,-1.322980D+00,
-     ,     -1.562080d+00,-5.53170D0  ,3.24128D0,-2.55352D0,-4.33879D0,
-     ,     +0.01714d0/
+     ,     -1.562080d+00,-5.53170D0  ,-1.05450d0,-2.55352D0,-4.33879D0,
+     ,     +0.01714d0   ,-6.90539d0  ,-4.868902d0/
 c C ab,1 
       data (coeffs(6,n),n=1,numfunc)/
      ,     +0.74710d+00,1.14105d0,+0.788552d+00,+0.335287d+01,
      ,     +0.172051d+01,6.92980d0,  7.01460d0, 5.7060d0,  4.4237d0,
      ,     +0.456466d+01,+0.140626D+01,+3.0270D0,-2.811967D+00,
-     ,     +6.302700d0,3.24511D+00 ,-1.05450D0,3.99051D0,2.37031D0,
-     ,     +7.01464d0/
+     ,     +6.302700d0,3.24511D+00 ,3.24128d0,3.99051D0,2.37031D0,
+     ,     +7.01464d0 ,1.79413d0   ,2.433266d0/
 c X s,2 
       data (coeffs(7,n),n=1,numfunc)/
      ,     +0.74810d+00,0.832857d0,+0.660975d+00,+0.559920d+01,
      ,     +0.156233d-01,5.07830d0,  5.57210d0, 4.2639d0,   3.4256d0,
      ,     +0.351994d+01,+0.176125D+01,+2.4368D0,+3.338789D+00,
      ,     +3.254290d+00,0d0          ,0d0,-2.74915D0, 1.04760D0,
-     ,     +5.57212d0/
+     ,     +5.57212d0   ,5.74541d-1   ,0.508940d0/
 c C ss,2
       data (coeffs(8,n),n=1,numfunc)/
      ,     -0.24868d+01,-2.59412d0,-0.287103d+01,-0.125170d-01,
      ,     -0.550769d+00,0.43290d0, -1.30640d0, 2.3235d0,   5.6174d0,
      ,     -0.178512d+01,+0.394796D+00,+4.9807D0,+6.359191D+00,
-     ,     +1.942930d+0,3.07958D+01,-1.06407D+01,1.18926D01,1.82308D01,
-     ,     -1.3063d0/   
+     ,     +1.942930d+0,3.07958D+01,-7.29853d-01,1.18926D01,1.82308D01,
+     ,     -1.3063d0   ,3.13343d01 ,21.29572d0/
 c C ab,2
       data (coeffs(9,n),n=1,numfunc)/
      ,     -0.45961d+01,-5.33398d0,-0.547869d+01,-0.115430d+02,
      ,     -0.278498d+01,-24.7070d0, -28.3820d0,-14.9820d0,-19.222d0,
      ,     -0.135529d+02,-0.744060D+01,-10.075D0,+7.431302D+00,
-     ,     -14.97120d+00,-2.52893D01,-7.29853D-01,-1.70066D1,-1.13995D1,
-     ,     -28.382d0/
+     ,     -14.97120d+00,-2.52893D01,-1.06407d+01,-1.70066D1,-1.13995D1,
+     ,     -28.382d0    ,-1.20477d01,-15.446008d0/
 c X s,3 
       data (coeffs(10,n),n=1,numfunc)/
      ,      0.0000000d0,0.0d000000, 0.00000000d0,-0.678549d+01,
      ,     0.00000000d0,-4.10750d0, -5.86760d0 ,0d0       , -2.6290d0,
      ,     -0.495944d+01,0.d0000000000,+1.3890D0,-1.051158D+01,
      ,      0.0000000d0 ,0d0          ,0d0,1.20900D01,-5.70635D0,
-     ,     -5.8676d0/
+     ,     -5.8676d0    ,-5.25671d0   ,-3.744903d0/
 c C ss,3
       data (coeffs(11,n),n=1,numfunc)/
      ,      0.0000000d0,0.0d000000, 0.00000000d0,-0.802496d+00,
      ,     +0.103947d+01,-1.99250d0,  1.05750d0,0d0       , -9.1792d0,
      ,     +0.239795d+01,0.d0000000000,-12.890D0,-7.464002D+00,
-     ,      0.d0,-5.64196D+01,-1.60471D+01,-2.69452D01,-3.17430D01,
-     ,     +1.0575d0/
+     ,      0.d0,-5.64196D+01,4.94024d0,-2.69452D01,-3.17430D01,
+     ,     +1.0575d0    ,-5.10533D01  ,-36.020866d0/
 c C ab,3
       data (coeffs(12,n),n=1,numfunc)/
      ,      0.0000000d0,0.0d000000, 0.00000000d0,+0.808564d+01,
      ,     -0.457504d+01, 23.1100d0,  35.0330d0,0d0       , 42.572d0,
      ,     +0.133820d+02,0.000000d0,+20.611D0,-1.969342D+00,
-     ,      0.0000000d0 ,1.44407D+01, 4.94024D0,1.07292D0,6.58405D0,
-     ,     +35.033d0/
+     ,      0.0000000d0 ,1.44407D+01, -1.60471d01,1.07292D0,6.58405D0,
+     ,     +35.033d0    ,1.40847d01 ,17.644390d0/
 c X s,4 
       data (coeffs(13,n),n=1,numfunc)/
      ,      0.0000000d0,0.0d000000, 0.00000000d0,+0.449357d+01,
      ,     0.00000000d0, 1.17170d0,  3.04540d0, 0d0       , 2.2886d0,
      ,     +0.241165d+01,0.000000d0,-1.3529D0,+1.060907D+01,
      ,      0.0000000d0 ,0d0       ,0d0, -5.71642D0,1.32794D01,
-     ,     +3.0454d0/
+     ,     +3.0454d0    ,1.16386d01,10.060790d0/
 c C ss,4
       data (coeffs(14,n),n=1,numfunc)/
      ,      0.0000000d0,0.0d000000, 0.00000000d0,+0.155396d+01,
      ,     0.00000000d0, 2.48530d0,  0.88540d0, 0d0       , 6.2480d0,
      ,     -0.876909d+00,0.000000d0,9.6446D0,+1.827082D+00,
-     ,      0.0000000d0,3.21250D+01,2.51047D+01,1.70927D01,1.72901D01,
-     ,     +0.8854d0/
+     ,      0.0000000d0,3.21250D+01,-7.31760d0,1.70927D01,1.72901D01,
+     ,     +0.8854d0   ,2.64423d01 ,19.177018d0/
 c C ab,4
       data (coeffs(15,n),n=1,numfunc)/
      ,      0.0000000d0,0.0d000000, 0.00000000d0,-0.447857d+01,
      ,     0.00000000d0,-11.3230d0, -20.4280d0, 0d0, -42.005d0,
      ,     -0.317493d+01,0.000000d0,-29.418D0,-1.174423D+01,
-     ,      0.0000000d0,1.96870D+01,-7.31760D0,8.88211D0,-3.78132D0,
-     ,     -20.428d0/   
+     ,      0.0000000d0,1.96870D+01,2.51047d01,8.88211D0,-3.78132D0,
+     ,     -20.428d0   ,-8.50809d0 ,-8.879494d0/
 c
 c X +0.1! coeffs for HF exchange
 c
diff --git a/src/nwdft/xc/xc_hcth_extra.F b/src/nwdft/xc/xc_hcth_extra.F
new file mode 100644
index 00000000000..3c6f5ffc318
--- /dev/null
+++ b/src/nwdft/xc/xc_hcth_extra.F
@@ -0,0 +1,82 @@
+      double precision function f_xs_new(n, c_n, rho, gradrho,
+     A     mylda, mu)
+      implicit none
+      integer n
+      double precision c_n,rho,gradrho
+      double precision mu
+      external mylda
+      double precision e,eprime
+#include "xc_hcth_extra.fh"
+      call mylda(mu, rho,e,eprime)
+      f_xs_new=e*c_n*
+     *     ((gamma*gradrho*gradrho)/dg(gamma,rho,gradrho))**n
+      return
+      end
+      double precision function df_xs_by_drhos_new(n, c_n, rho, gradrho,
+     A     mylda, mu)
+      implicit none
+      integer n
+      double precision mu
+      double precision c_n,rho,gradrho
+      external mylda
+      double precision e,eprime
+#include "xc_hcth_extra.fh"      
+c
+      call mylda(mu, rho,e,eprime)
+      if(n.eq.0) then
+         df_xs_by_drhos_new=eprime*c_n
+      else
+         df_xs_by_drhos_new=(eprime -
+     -        e*n* 
+     *        (8d0/3d0)*rho**(5d0/3d0)/
+     /        dg(gamma,rho,gradrho))*
+     /        c_n*
+     *        ((gamma*gradrho*gradrho)/dg(gamma,rho,gradrho))**n
+      endif
+      return
+      end
+      double precision function df_xs_by_dzs_new(n, c_n, rho, gradrho,
+     A     mylda, mu)
+      implicit none
+      integer n
+      double precision c_n,rho,gradrho
+      double precision mu
+      double precision e,eprime
+#include "xc_hcth_extra.fh"      
+      call mylda(mu, rho,e,eprime)
+      if(n.eq.0) then
+         df_xs_by_dzs_new=0d0
+      else
+         df_xs_by_dzs_new=e*c_n*n*
+     *        (gamma*gradrho*gradrho/dg(gamma,rho,gradrho))**(n-1)*
+     *        2d0*gamma*gradrho*rho**(8d0/3d0)/
+     /        (dg(gamma,rho,gradrho)**2)
+      endif
+      return
+      end
+c ldas      
+      subroutine xc_kernel_lda(in1, rho,e,eprime)
+      implicit none
+      double precision in1      ! ignore [in]
+      double precision rho      ! [in]
+      double precision e        ! [out]
+      double precision eprime   ! [out]
+c
+      double precision pi
+      double precision gradrho
+#include "xc_hcth_extra.fh"
+      pi=acos(-1d0)
+      e=-3d0/2d0*(3d0/(4d0*pi))**(1d0/3d0)*rho**(4d0/3d0)
+      eprime=(4d0/3d0)*e/rho
+      return
+      end
+      subroutine xc_kernel_lrlda(mu,rho,e,eprime)
+      implicit none
+      double precision rho      ! [in]
+      double precision e        ! [out]
+      double precision eprime   ! [out]
+      double precision mu       ! omega [in]
+c
+      call LRCLSDA(mu, rho, e, eprime)
+      return
+      end
diff --git a/src/nwdft/xc/xc_hcth_extra.fh b/src/nwdft/xc/xc_hcth_extra.fh
new file mode 100644
index 00000000000..d0081295915
--- /dev/null
+++ b/src/nwdft/xc/xc_hcth_extra.fh
@@ -0,0 +1,4 @@
+      double precision gamma
+      parameter(gamma=0.004d0)
+      double precision dg,dg1,dg2,dg3
+      dg(dg1,dg2,dg3)=dg2**(8d0/3d0)+dg1*(dg3**2)
diff --git a/src/nwdft/xc/xc_lebedev.F b/src/nwdft/xc/xc_lebedev.F
index 67200cb038d..bd905fd33b7 100644
--- a/src/nwdft/xc/xc_lebedev.F
+++ b/src/nwdft/xc/xc_lebedev.F
@@ -1,9 +1,9 @@
-      subroutine xc_lebedev(l_ang, oprint)
+      subroutine xc_lebedev(l_ang, oprint, wa_leb, za_leb, ntheta, nphi,
+     $                      iangquad )
       implicit none
 c
 C$Id$
 c
-#include "cdft.fh"
 #include "stdio.fh"
 #include "global.fh"
 #include "tcgmsg.fh"
@@ -18,9 +18,17 @@ subroutine xc_lebedev(l_ang, oprint)
 c
 c     integer iacc  ! [input]
 c
+      integer iac_max, mx_l_ang
+      parameter (iac_max = 29, mx_l_ang = 5810)
       integer MAXN, i
       parameter(MAXN = 1281)
       logical oprint
+
+      integer iangquad
+      integer ntheta(*), nphi(*)
+      double precision wa_leb(mx_l_ang,iac_max)
+      double precision za_leb(3,mx_l_ang,iac_max)
+
       double precision gjk(2,MAXN), wleb(MAXN), fasf(6), goh(3,3,48)
       integer njk(6,IAC_MAX), ivj(48,6), nvj(6),
      &        jkv(IAC_MAX+1),  itop(3,3,6), isig(3,8)
diff --git a/src/nwdft/xc/xc_mitani.F b/src/nwdft/xc/xc_mitani.F
new file mode 100644
index 00000000000..5644632f81d
--- /dev/null
+++ b/src/nwdft/xc/xc_mitani.F
@@ -0,0 +1,293 @@
+      Subroutine xc_mitani(r,w,nr,range,lreset, alpha_de2)
+c double exponential DE2 grid      
+c M. Mitani
+cTheor Chem Acc (2011) 130:645–669
+c DOI 10.1007/s00214-011-0985-x      
+C$Id$
+      implicit none
+
+      double precision r(*) ! grid pts coord [output]
+      double precision w(*) ! grid pts weights [output]
+c
+      integer nr                 ! no. grid points [input]
+      double precision range     ! max extent of basis f
+      double precision alpha_de2 ! alpha [input]
+c
+      logical lreset
+#include "global.fh"
+#include "util.fh"
+c      
+      integer i
+      double precision h ! mesh size
+      double precision xi,ri,wi,alpha
+c
+      integer n_lo, n_hi
+      integer attempts,max_attempts
+      logical oprint
+      double precision alpha_old
+      double precision xc_de2_h
+      external xc_de2_h
+      integer max_loops
+      parameter(max_loops=10)
+      integer n_param
+      parameter (n_param=3)
+      double precision paramn(n_param)
+      double precision eps, alpha_0
+      parameter(eps=1d-14,alpha_0=1.d0)
+c     Mitani 2011                                          alpha: 1
+c     Mitani-Yoshioka 2012  DOI: 10.1007/s00214-012-1169-z alpha: 1.9
+c     Dasgupta and Herbert  DOI: 10.1002/jcc.24761c       2.2 <alpha < 3.2
+c     alpha can be set from input with the directive 'set dft:alpha_de2 1.9'
+c***************************************************************************
+c     print options
+      oprint = util_print('quadrature', print_high).and.
+     A     (ga_nodeid().eq.0)
+c
+      if(alpha_de2.ne.0d0) then
+         alpha=alpha_de2
+      else
+         alpha=alpha_0
+      endif
+c     odd and even number of grid points
+      if(mod(nr,2).eq.1) then
+         n_lo=-(nr-1)/2
+      else
+         n_lo=-nr/2
+      endif
+      n_hi = nr + n_lo -1
+c     approximate value of h
+      h = log(range)/(alpha*n_hi)
+      paramn(1)=alpha
+      paramn(2)=n_hi
+      paramn(3)=log(range)
+c     find h value
+      call xc_bisect(h, xc_de2_h, 3, paramn)
+      if(oprint) then
+         write(6,*) 'first root search '
+      write(6,*) ' h is ',h
+      write(6,*) ' residual: ',xc_de2_h(h, 3, paramn)
+      write(6,*) ' Mitani: n_lo n_hi ',n_lo,n_hi
+      write(6,*) ' Mitani: alpha ',alpha
+      endif
+c     
+      alpha_old=alpha
+      if(lreset) then
+         h = log(range)/(alpha*n_hi)
+         xi=n_hi*h
+         ri = exp(alpha*xi - exp(-xi))
+         do i=1,max_loops
+            alpha=(log(range) + exp(-n_hi*h))/(n_hi*h)
+            h = log(range)/(alpha*n_hi)
+            paramn(1)=alpha
+            call xc_bisect(h, xc_de2_h, 3, paramn)
+            if(dabs(alpha_old-alpha).lt.eps) goto 10
+            alpha_old=alpha
+         enddo
+      endif
+ 10   continue
+      if(oprint) then
+         write(6,*) 'second root search '
+         write(6,*) ' Mitani: R_max ',range
+         write(6,*) ' Mitani: alpha ',alpha
+         write(6,*) ' Mitani: h ',h
+         write(6,*) ' residual: ',xc_de2_h(h, 3, paramn)
+         if(alpha_old.ne.alpha) then
+            write(6,*) 'reset loop i',i
+            write(6,*) ' reset: rnhi i   ', ri
+            write(6,*) ' delta alpha',dabs(alpha_old-alpha)
+         endif
+      endif
+
+      do i = n_lo,n_hi
+
+         xi = dble(i)*h
+         ri = exp(alpha*xi - exp(-xi))
+         wi = h*exp(3*alpha*xi - 3*exp(-xi))*(alpha + exp(-xi))
+         
+         r(i-n_lo+1) = ri
+         w(i-n_lo+1) = wi
+
+      enddo
+
+      end
+      double precision function xc_de2_h(h,n_param,paramn)
+      implicit none
+      double precision h
+      integer n_param
+      double precision paramn(n_param)
+c
+      double precision alpha,lnr
+      integer n
+c
+      if(n_param.ne.3) call errquit(' incomp func ',0,0)
+      alpha =  paramn(1)
+      n     =  paramn(2)
+      lnr   =  paramn(3)        
+      xc_de2_h=alpha*n*h - exp(-n*h)  - lnR
+      return
+      end
+      subroutine xc_bisect(x,func3,n_param,paramn)
+      implicit none
+      double precision x ! [in:guess,out:solution]
+      integer n_param
+      double precision  paramn(n_param)
+c      
+      double precision func3
+      external func3
+c
+      double precision x0,x1,fmed,fmin,fmax
+      double precision step
+      integer attempts
+      integer i,max_loops,mx_attempts
+      parameter(max_loops=10,mx_attempts=20)
+      double precision eps
+      parameter(eps=1d-14)
+c
+      step=x/100d0
+      do i=1,max_loops
+         x0 = x - step
+         x1 = x + step
+         fmin = func3(x0, n_param, paramn)
+         fmax = func3(x1, n_param, paramn)
+         fmed = func3(x , n_param, paramn)
+         if((fmin*fmax).gt.0d0)then
+            step = step*2d0
+         else
+            goto 8
+         endif
+      enddo
+      write(6,*) ' xc_bisect: sign fmin = fmax'
+      call errquit('xc_bisect: err1 ',0,0)
+ 8    continue
+      attempts=0
+ 1    continue
+      attempts=attempts+1
+      if(attempts.gt.mx_attempts) then
+         write(6,*) ' xc_bisect did not cvg in ',attempts,' attempts'
+         call errquit('xc_bisect: err2 ',0,0)
+         goto 1999
+       endif
+      if(fmax*fmed.gt.0) then
+c	zero between emin and efermi
+         x1=x
+         fmax=fmed
+      else	
+c     zero between fmed and fmax
+         x0=x
+         fmin=fmed
+      endif
+      if(abs(fmax-fmin).le.0.d0) then
+         write(0,*) ' WARNING: fmax=fmin'
+      endif
+      if(attempts.lt.mx_attempts.or.abs(fmax-fmin).lt.0.d0) then
+      x=0.5d0*(x0+x1)
+      else
+         x=-fmin*(x1-x0)/(fmax-fmin)+x0
+      endif
+      
+      fmed = func3(x , n_param, paramn)
+      if(abs(fmed).gt.eps.and.abs(x1-x0).gt.eps*1d-1) goto 1
+ 1999 continue
+#ifdef DEBUG      
+      write(6,*) ' x is ',x, ' in ',attempts,' attempts'
+#endif      
+      return
+      end
+      double precision function xc_de2alphasg2(znumber)
+      implicit none
+      integer znumber ! [input]
+#include "errquit.fh"
+      integer maxz
+      parameter(maxz=17)
+c     alpha SG-2 from Dasgupta and Herbert
+      double precision alphad(maxz)
+cH
+      data alphad(1)/2.6d0/
+cHe fit
+      data alphad(2)/1.6d0/
+cLi 	
+      data alphad(3)/3.2d0/
+cBe 	
+      data alphad(4)/2.4d0/
+cB 	
+      data alphad(5)/2.4d0/
+cC 	
+      data alphad(6)/2.2d0/
+cN 	
+      data alphad(7)/2.2d0/
+cO 
+      data alphad(8)/2.2d0/
+cF 	
+      data alphad(9)/2.2d0/
+cNa 	
+      data alphad(11)/3.2d0/
+cNe
+      data alphad(10)/2.3d0/
+cMg 	
+      data alphad(12)/2.4d0/
+cAl 	
+      data alphad(13)/2.5d0/
+cSi 	
+      data alphad(14)/2.3d0/
+cP 	
+      data alphad(15)/2.5d0/
+cS 	
+      data alphad(16)/2.5d0/
+cCl 	
+      data alphad(17)/2.5d0/
+      if(znumber.gt.maxz) call errquit(
+     c     ' xc_de2alphasg2 z gt ',maxz,0)
+      xc_de2alphasg2=alphad(znumber)
+      if(xc_de2alphasg2.eq.0d0) call errquit(
+     c     ' alpha not available for  z= ',znumber,0)
+      return
+      end
+      double precision function xc_de2alphasg3(znumber)
+      implicit none
+      integer znumber ! [input]
+#include "errquit.fh"
+      integer maxz
+      parameter(maxz=17)
+c     alphaS SG-3 from Dasgupta and Herbert
+      double precision alphad(maxz)
+c     H
+      data alphad(1)/2.7d0/
+cHe fit
+      data alphad(2)/1.6d0/
+cLi 	
+      data alphad(3)/3.0d0/
+cBe 	
+      data alphad(4)/2.4d0/
+cB 	
+      data alphad(5)/2.4d0/
+cC 	
+      data alphad(6)/2.4d0/
+cN 	
+      data alphad(7)/2.4d0/
+cO 
+      data alphad(8)/2.6d0/
+cF 	
+      data alphad(9)/2.1d0/
+cNa 	
+      data alphad(11)/3.2d0/
+cNe fit
+      data alphad(10)/2.2d0/
+cMg 	
+      data alphad(12)/2.6d0/
+cAl 	
+      data alphad(13)/2.6d0/
+cSi 	
+      data alphad(14)/2.8d0/
+cP 	
+      data alphad(15)/2.4d0/
+cS 	
+      data alphad(16)/2.4d0/
+cCl 	
+      data alphad(17)/2.6d0/
+      if(znumber.gt.maxz) call errquit(
+     c     ' xc_de2alphasg3 z gt ',maxz,0)
+      xc_de2alphasg3=alphad(znumber)
+      if(xc_de2alphasg3.eq.0d0) call errquit(
+     c     ' alpha not available for  z= ',znumber,0)
+      return
+      end
diff --git a/src/nwdft/xc/xc_mitani_dmr.F b/src/nwdft/xc/xc_mitani_dmr.F
new file mode 100644
index 00000000000..7c63d998907
--- /dev/null
+++ b/src/nwdft/xc/xc_mitani_dmr.F
@@ -0,0 +1,121 @@
+      Subroutine xc_mitani_dmr(r,w,nr,range,lreset, alpha_de2)
+c double exponential DE2 grid      
+c M. Mitani
+cTheor Chem Acc (2011) 130:645–669
+c DOI 10.1007/s00214-011-0985-x      
+C$Id$
+      implicit none
+
+      double precision r(*) ! grid pts coord [output]
+      double precision w(*) ! grid pts weights [output]
+c
+      integer nr                 ! no. grid points [input]
+      double precision range     ! max extent of basis f
+      double precision alpha_de2 ! alpha [input]
+c
+      logical lreset
+#include "global.fh"
+#include "util.fh"
+c      
+      integer i,maxiter
+      double precision h ! mesh size
+      double precision xi,ri,wi,alpha
+c
+      integer n_lo, n_hi
+      integer attempts,max_attempts
+      logical oprint
+      double precision alpha_old, delta
+      double precision lambertW
+      external lambertW
+      integer max_loops
+      parameter(max_loops=10)
+      integer n_param
+      parameter (n_param=3)
+      double precision paramn(n_param)
+      double precision wrmin,wrmax,lrs,lrmin,lrmax
+      double precision eps, alpha_0,rmin, invalpha
+      parameter(eps=1d-6,alpha_0=1.d0,rmin=1.0d-7)
+      parameter(maxiter=100)
+c     Mitani 2011                                          alpha: 1
+c     Mitani-Yoshioka 2012  DOI: 10.1007/s00214-012-1169-z alpha: 1.9
+c     Dasgupta and Herbert  DOI: 10.1002/jcc.24761c       2.2 <alpha < 3.2
+c     alpha can be set from input with the directive 'set dft:alpha_de2 1.9'
+c***************************************************************************
+c     print options
+      oprint = util_print('quadrature', print_high).and.
+     A     (ga_nodeid().eq.0)
+c
+      if(alpha_de2.ne.0d0) then
+         alpha=alpha_de2
+      else
+         alpha=alpha_0
+      endif
+
+      invalpha = 1d0/alpha
+
+      wrmin = lambertW(1d0/(alpha*rmin**invalpha))
+      wrmax = lambertW(1d0/(alpha*range**invalpha))
+      lrmax = log(range)
+      lrmin = log(rmin)
+      lrs = log(range/rmin)
+
+      n_hi=nint((lrmax + alpha*wrmax)*(nr-1)/(lrs+alpha*(wrmax-wrmin)))
+      n_lo=n_hi+1-nr
+
+      ! we will adjust h to fix rmin = 1d-7
+      h = (lrs + alpha*(wrmax - wrmin))/(alpha*(nr-1))
+      do i=1,maxiter
+        delta = (alpha*n_lo*h - exp(-n_lo*h) - lrmin)/
+     $          (alpha*n_lo + n_lo*exp(-n_lo*h))
+        if (abs(delta/h).lt.1d-16) exit
+        h = h - delta
+      enddo
+
+      if(oprint) then
+         write(6,*) ' Mitani: R_max ',range
+         write(6,*) ' Mitani: alpha ',alpha
+         write(6,*) ' Mitani: h ',h
+         write(6,*) ' Mitani: n_lo ',n_lo
+         write(6,*) ' Mitani: n_hi ',n_hi
+         write(6,*) ' Mitani: R_max ',exp(alpha*n_hi*h-exp(-n_hi*h))
+         write(6,*) ' Mitani: R_min ',exp(alpha*n_lo*h-exp(-n_lo*h))
+      endif
+
+      do i = n_lo,n_hi
+
+         xi = dble(i)*h
+         ri = exp(alpha*xi - exp(-xi))
+         wi = h*exp(3*alpha*xi - 3*exp(-xi))*(alpha + exp(-xi))
+         
+         r(i-n_lo+1) = ri
+         w(i-n_lo+1) = wi
+
+      enddo
+
+      end
+      double precision function lambertW(z)
+      implicit none
+      double precision z,delta
+      integer maxiter,i
+      parameter (maxiter = 100)
+      if (z.eq.1d0) then
+        lambertW = 0.56714329040978387300d0
+        return
+      elseif (z.lt.1d0) then
+        lambertW = min(0.5671d0,z)
+      elseif (z.lt.2.72d0) then
+        lambertW = min(max(0.5671d0,z),1d0)
+      else
+        lambertW = log(z)
+      endif
+
+      do i=1,maxiter
+        delta=(lambertW*exp(lambertW)-z)/(exp(lambertW)*(1d0+lambertW))
+        if (abs(delta/lambertW).lt.1d-16) exit
+        lambertW = lambertW - delta
+      enddo
+      if (i.gt.maxiter) write(6,*) 'something wrong'
+
+
+      return
+      end
diff --git a/src/nwdft/xc/xc_rhogen.F b/src/nwdft/xc/xc_rhogen.F
index aad362edc5c..cdbcfde33af 100644
--- a/src/nwdft/xc/xc_rhogen.F
+++ b/src/nwdft/xc/xc_rhogen.F
@@ -176,7 +176,7 @@ Subroutine xc_rhogen(what_in,
       if(grad) DELFUNC_MAX = dabsmax(natoms,rdelchi_atom)
 c
       nonzero=0
-      if(dftnbget) then
+      if(dftnbget.and.what.eq.0) then
          if (.not.ma_push_get
      &        (mt_int,(ipol*npert*natoms*(natoms+1))/2,
      N        'nzmap map',l_nz,i_nz))
@@ -276,7 +276,7 @@ Subroutine xc_rhogen(what_in,
                      sizeblk=nbfia*nbfja
                      call updist(monitor_size_ga_get, sizeblk)
 c
-                     if(dftnbget) then
+                     if(dftnbget.and.what.eq.0) then
                        call starttimer(monitor_wait3)
                        call ga_nbwait(nbhandl)
                        call endtimer(monitor_wait3)
@@ -562,7 +562,7 @@ Subroutine xc_rhogen(what_in,
       call endtimer(monitor_rhocomp2)
 c     
  1688 continue
-      if(dftnbget) then
+      if(dftnbget.and.what.eq.0) then
          if (.not.ma_pop_stack(l_nz))
      &        call errquit('xcrho:pop_stack failed', 13, MA_ERR)
       endif
@@ -972,7 +972,7 @@ subroutine td_rhogen(what,
       if(grad) DELFUNC_MAX = dabsmax(natoms,rdelchi_atom)
 c
       nonzero=0
-      if(dftnbget) then
+      if(dftnbget.and.what.eq.0) then
          if (.not.ma_push_get
      &        (mt_int,(ipol*npert*natoms*(natoms+1))/2,
      N        'nzmap map',l_nz,i_nz))
@@ -1066,7 +1066,7 @@ subroutine td_rhogen(what,
                sizeblk=nbfia*nbfja
                call updist(monitor_size_ga_get, sizeblk)
 c
-               if(dftnbget) then
+               if(dftnbget.and.what.eq.0) then
                   call starttimer(monitor_wait3)
                   call ga_nbwait(nbhandl)
                   call endtimer(monitor_wait3)
@@ -1235,7 +1235,7 @@ subroutine td_rhogen(what,
       call endtimer(monitor_rhocomp2)
 c     
  1688 continue
-      if(dftnbget) then
+      if(dftnbget.and.what.eq.0) then
          if (.not.ma_pop_stack(l_nz))
      &        call errquit('xcrho:pop_stack failed', 13, MA_ERR)
       endif
diff --git a/src/nwdft/xc/xc_tabcd.F b/src/nwdft/xc/xc_tabcd.F
index aae03ad0688..ee0af18fffc 100644
--- a/src/nwdft/xc/xc_tabcd.F
+++ b/src/nwdft/xc/xc_tabcd.F
@@ -620,7 +620,7 @@ Subroutine xc_tabcd(what,l3d_dum,
      %                         jfirst, jlast, ifirst, ilast, nbfja)
                         else
                           if (dftnbacc) then
-                            if (.not.nbfirst2) then
+                             if (.not.nbfirst2) then
                               call ga_nbwait(nbhandl2)
                             endif
                             nbfirst2 = .false.
@@ -646,6 +646,17 @@ Subroutine xc_tabcd(what,l3d_dum,
   430   continue ! iat0 loop
   500 continue ! imat loop
       call endtimer(monitor_tabcd)
+c
+c     clearing lingering nbacc
+c
+      if(nbhandl1.ne.0) then
+         call ga_nbwait(nbhandl1)
+         nbhandl1=0
+      endif
+      if(nbhandl2.ne.0) then
+         call ga_nbwait(nbhandl2)
+         nbhandl2=0
+      endif
 
       return
       end
@@ -668,7 +679,7 @@ subroutine upd_atombl_nb(g_array, basis, iat, jat, buf,
       status= bas_ce2bfr(basis, iat, ilo, ihi)
       status=status.and. bas_ce2bfr(basis, jat, jlo, jhi)
       if (.not. status)
-     $     call errquit('upd_atom_block: ce2bfr failed', 0, BASIS_ERR)
+     $     call errquit('upd_atom_nb: ce2bfr failed', 0, BASIS_ERR)
 c
       idim = ihi - ilo + 1
       jdim = jhi - jlo + 1
diff --git a/src/nwdft/xc/xc_util.F b/src/nwdft/xc/xc_util.F
index 441ba0a1f5d..3f226d731ac 100644
--- a/src/nwdft/xc/xc_util.F
+++ b/src/nwdft/xc/xc_util.F
@@ -14,6 +14,7 @@ logical function xc_chkgrad()
 c     see if any Gradient Corrected Functional is not null
 c
       logical out1,out2
+      logical,external :: nwchem_libxc_family
       double precision tot,eps
       parameter(eps=1.d-10)
 c
@@ -42,6 +43,11 @@ logical function xc_chkgrad()
      +     cfac(68)+  cfac(69) + xfac(70) + xfac(71) + cfac(71) +
      +     xfac(72) + xfac(73) + xfac(74) +
      +     xfac(75) + cfac(75) +
+     w     xfac(76) + xfac(77) + cfac(76) + cfac(77) +
+     w     xfac(78) + cfac(78) + xfac(79) + cfac(79) +
+     x     xfac(80) + cfac(80) + xfac(81) + cfac(81) +
+     n     cfac(82) + xfac(82) + cfac(83) + xfac(83) +
+     c     cfac(84) + xfac(84) + cfac(85) + xfac(85) +
      L     lxdm +
 cc AJL/Begin/FDE
      + xfac_fde(3) + xfac_fde(4) + xfac_fde(5) + xfac_fde(6) + 
@@ -91,6 +97,9 @@ logical function xc_chkgrad()
          call nwxc_getvals("nwxc_is_mgga",out2)
          xc_chkgrad = xc_chkgrad .or. out1.or.out2
       endif
+      out1 = nwchem_libxc_family("gga")
+      out2 = nwchem_libxc_family("mgga")
+      xc_chkgrad = xc_chkgrad .or. out1 .or. out2
 c
       return
       end
@@ -118,6 +127,8 @@ logical function xc_gotxc()
          call nwxc_getvals("nwxc_has_xc",out1)
         xc_gotxc = xc_gotxc.or.out1
       endif
+      if (libxcon) xc_gotxc = .true.
+
       return
       end
       logical function xc_gothfx()
@@ -152,6 +163,7 @@ logical function xc_got2nd()
 #include "cdft.fh"
 #include "util.fh"
       logical out1
+      logical, external :: nwchem_libxc_family
 c
       xc_got2nd=.not.(
 c
@@ -194,6 +206,17 @@ logical function xc_got2nd()
      .     xfac(71).ne.0d0.or.
      .     xfac(73).ne.0d0.or.
      .     xfac(74).ne.0d0.or.
+cwb97 should have 2nds
+     .     xfac(76).ne.0d0.or.
+     .     xfac(77).ne.0d0.or.
+     .     xfac(78).ne.0d0.or.
+     .     xfac(79).ne.0d0.or.
+     .     xfac(80).ne.0d0.or.
+     .     xfac(81).ne.0d0.or.
+     .     xfac(82).ne.0d0.or.
+     .     xfac(83).ne.0d0.or.
+     .     xfac(84).ne.0d0.or.
+     .     xfac(85).ne.0d0.or.
 c
 chcth     .     cfac(13).ne.0d0.or.
 cCbecke97     .     cfac(14).ne.0d0.or.
@@ -230,11 +253,25 @@ logical function xc_got2nd()
      .     cfac(71).ne.0d0.or.
      .     cfac(73).ne.0d0.or.
      .     cfac(74).ne.0d0.or.
+cwb97 should have 2nds
+     .     cfac(76).ne.0d0.or.
+     .     cfac(77).ne.0d0.or.
+     .     cfac(78).ne.0d0.or.
+     .     cfac(79).ne.0d0.or.
+     .     cfac(80).ne.0d0.or.
+     .     cfac(81).ne.0d0.or.
+     .     cfac(83).ne.0d0.or.
+     .     cfac(84).ne.0d0.or.
+     .     cfac(85).ne.0d0.or.
      .     cfac(36).ne.0d0)
       if (util_module_avail("nwxc")) then
          call nwxc_getvals("nwxc_has_2nd",out1)
         xc_got2nd = xc_got2nd .or. out1
       endif
+
+      if (libxcon .and. xc_got2nd) then
+        xc_got2nd = xc_got2nd .and. nwchem_libxc_family("fxc")
+      endif
 c
       return
       end
@@ -253,6 +290,7 @@ logical function xc_chktau()
 C  note in cdft.fh,they define cfac(numfunc) and xfac(numfunc)
 c 
       logical out1
+      logical,external :: nwchem_libxc_family
       double precision tot,eps
       parameter(eps=1.d-10)
       tot = xfac(18) + cfac(25) + xfac(21) + cfac(27) +
@@ -266,6 +304,9 @@ logical function xc_chktau()
      +      xfac(66) + cfac(66) + xfac(67) + cfac(67) +
      +      xfac(68) + cfac(68) + xfac(69) + cfac(69) +
      +      xfac(71) + cfac(71) + xfac(73) + cfac(73) +
+     +      xfac(79) + cfac(79) + xfac(80) + cfac(80) +
+     +      xfac(81) + cfac(81) + xfac(83) + cfac(83) +
+     +      xfac(84) + cfac(84) + xfac(85) + cfac(85) +
 cc AJL/Begin/FDE
      +      xfac_fde(18) + cfac_fde(25) + xfac_fde(21) + cfac_fde(27) +
      +      xfac_fde(28) + xfac_fde(29) + xfac_fde(33) + xfac_fde(34) + 
@@ -288,6 +329,8 @@ logical function xc_chktau()
          call nwxc_getvals("nwxc_is_mgga",out1)
          xc_chktau = xc_chktau .or. out1
       endif
+      out1 = nwchem_libxc_family("mgga")
+      xc_chktau = xc_chktau .or. out1
       return
       end
 c
@@ -346,6 +389,13 @@ logical function xc_hascam(rtdb)
      .     xfac(42).ne.0d0.or.
      .     xfac(43).ne.0d0.or.
      .     xfac(50).ne.0d0.or.
+     .     xfac(76).ne.0d0.or.
+     .     xfac(77).ne.0d0.or.
+     .     xfac(78).ne.0d0.or.
+     .     xfac(79).ne.0d0.or.
+     .     xfac(80).ne.0d0.or.
+     .     xfac(81).ne.0d0.or.
+     .     xfac(85).ne.0d0.or.
      .     xfac(51).ne.0d0)
       if (.not.rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) 
      &     cam_exch=.false.
@@ -447,6 +497,7 @@ subroutine xc_setcamparam(rtdb,cam_exch,cam_srhf,
 c
       logical function xc_ngot3rd()
       implicit none
+      logical,external :: nwchem_libxc_family
 c
 #include "cdft.fh"
 c
@@ -501,6 +552,16 @@ logical function xc_ngot3rd()
      .     xfac(73).ne.0d0.or.  ! r^2SCAN
      .     xfac(74).ne.0d0.or.  ! r^2SCAN-L
      .     xfac(75).ne.0d0.or.  ! hcth147@tz2p
+     .     xfac(76).ne.0d0.or.  ! wb97
+     .     xfac(77).ne.0d0.or.  ! wb97x
+     .     xfac(78).ne.0d0.or.  ! wb97x-d3
+     .     xfac(79).ne.0d0.or.  ! revm11
+     .     xfac(80).ne.0d0.or.  ! mn12-l
+     .     xfac(81).ne.0d0.or.  ! mn12-sx
+     .     xfac(82).ne.0d0.or.  ! n12-sx
+     .     xfac(83).ne.0d0.or.  ! mn15-l
+     .     xfac(84).ne.0d0.or.  ! mn15
+     .     xfac(85).ne.0d0.or.  ! m06-sx
 c
      .     cfac(5).ne.0d0.or.   ! PW91
      .     cfac(13).ne.0d0.or.  ! HCTH
@@ -549,9 +610,23 @@ logical function xc_ngot3rd()
      .     cfac(71).ne.0d0.or.  ! rSCAN
      .     cfac(73).ne.0d0.or.  ! r^2SCAN
      .     cfac(74).ne.0d0.or.  ! r^2SCAN-L
-     .     cfac(75).ne.0d0      ! hcth147@tz2p
+     .     cfac(75).ne.0d0.or.  ! hcth147@tz2p
+     .     cfac(76).ne.0d0.or.  ! wb97
+     .     cfac(77).ne.0d0.or.  ! wb97x
+     .     cfac(78).ne.0d0.or.  ! wb97x-d3
+     .     cfac(79).ne.0d0.or.  ! revm11
+     .     cfac(80).ne.0d0.or.  ! mn12-l
+     .     cfac(81).ne.0d0.or.  ! mn12-sx
+     .     cfac(82).ne.0d0.or.  ! n12-sx
+     .     cfac(83).ne.0d0.or.  ! mn15-l
+     .     cfac(84).ne.0d0.or.  ! mn15
+     .     cfac(85).ne.0d0      ! m06-sx
      .                )
 c
+      if (libxcon .and. .not.xc_ngot3rd) then
+        xc_ngot3rd = xc_ngot3rd .and. (.not.nwchem_libxc_family("kxc"))
+      endif
+
       return
       end
 C
@@ -559,8 +634,10 @@ logical function xc_chklap()
       implicit none
 #include "cdft.fh"
 #include "util.fh"
+      logical out1,nwchem_libxc_family
       double precision tot,eps
       parameter(eps=1.d-10)
+      external nwchem_libxc_family
       tot = xfac(67) + cfac(67) + xfac(74) + cfac(74)
 
       if (abs(tot).gt.eps) then
@@ -568,6 +645,8 @@ logical function xc_chklap()
       else
         xc_chklap = .false.
       end if
+      out1 = nwchem_libxc_family("lapl")
+      xc_chklap = xc_chklap .or. out1
       return
       end
       logical function xc_chkdelrq()
@@ -588,3 +667,136 @@ logical function xc_chkdelrq()
 
 cc DMR/End
 
+      subroutine xc_os2cs(funcxc,
+     &     tol_rho, fac,lfac,nlfac, rho, delrho, 
+     &                     amat, cmat, nq, ipol, ex, 
+     &                     qwght, ldew, func)
+      implicit none
+c     convert open-shell fxc to closed-shell
+#include "errquit.fh"
+#include "dft2drv.fh"
+c      
+      external funcx
+      double precision fac, Ex
+      integer nq, ipol
+      logical lfac, nlfac,ldew
+      double precision func(*)  ! value of the functional [output]
+      double precision rho(nq,ipol*(ipol+1)/2)
+      double precision delrho(nq,3,ipol)
+      double precision qwght(nq)
+      double precision Amat(nq,ipol), Cmat(nq,*)
+      double precision tol_rho, pi,fact_cs
+      integer r_a,r_b,dr_a,dr_b
+      integer a_a,a_b,c_a,c_b
+      if(ipol.eq.1) then
+         r_a=1
+         r_b=1
+         dr_a=1
+         dr_b=1
+         a_a=D1_RA
+         a_b=D1_RA
+         c_a=D1_GAA
+         c_b=D1_GAA
+         fact_cs=2d0
+         call dscal(nq,0.5d0,rho,1)
+         call dscal(nq*3,0.5d0,delrho,1)
+      else
+         r_a=2
+         r_b=3
+         dr_a=1
+         dr_b=2
+         a_a=D1_RA
+         a_b=D1_RB
+         c_a=D1_GAA
+         c_b=D1_GBB
+         fact_cs=1d0
+      endif
+c     alpha
+      call funcxc(tol_rho, fac,lfac,nlfac,
+     C     rho(1,r_a), delrho(1,1,dr_a), 
+     &     amat(1,a_a), cmat(1,c_a), nq,  ex, 
+     &     qwght, ldew, func, fact_cs)
+c     beta
+      if (ipol.eq.2) then
+      call funcxc(tol_rho, fac,lfac,nlfac,
+     C     rho(1,r_b), delrho(1,1,dr_b), 
+     &     amat(1,a_b), cmat(1,c_b), nq,  ex, 
+     &        qwght, ldew, func, fact_cs)
+      endif
+      if(ipol.eq.1) then
+         call dscal(nq,2d0,rho,1)
+         call dscal(nq*3,2d0,delrho,1)
+      endif
+      return
+      end
+      subroutine xc_os2cs_mgga(funcxc,
+     &     tol_rho, fac,lfac,nlfac, rho, delrho, tau,
+     &     amat, cmat, mmat,
+     N     nq, ipol, ex, 
+     &     qwght, ldew, func)
+      implicit none
+c     convert open-shell fxc to closed-shell
+#include "errquit.fh"
+#include "dft2drv.fh"
+c      
+      external funcx
+      double precision fac, Ex
+      integer nq, ipol
+      logical lfac, nlfac,ldew
+      double precision func(*)  ! value of the functional [output]
+      double precision rho(nq,ipol*(ipol+1)/2)
+      double precision delrho(nq,3,ipol)
+      double precision tau(nq,ipol)
+      double precision qwght(nq)
+      double precision Amat(nq,ipol), Cmat(nq,*),mmat(nq,*)
+      double precision tol_rho, pi,fact_cs
+      integer r_a,r_b,dr_a,dr_b
+      integer a_a,a_b,c_a,c_b
+      if(ipol.eq.1) then
+         r_a=1
+         r_b=1
+         dr_a=1
+         dr_b=1
+         a_a=D1_RA
+         a_b=D1_RA
+         c_a=D1_GAA
+         c_b=D1_GAA
+         fact_cs=2d0
+         call dscal(nq,0.5d0,rho,1)
+         call dscal(nq*3,0.5d0,delrho,1)
+      else
+         r_a=2
+         r_b=3
+         dr_a=1
+         dr_b=2
+         a_a=D1_RA
+         a_b=D1_RB
+         c_a=D1_GAA
+         c_b=D1_GBB
+         fact_cs=1d0
+         call dscal(nq*ipol,2d0,tau,1)
+      endif
+c     alpha
+      call funcxc(tol_rho, fac,lfac,nlfac,
+     C     rho(1,r_a), delrho(1,1,dr_a),
+     t     tau(1,dr_a),
+     &     amat(1,a_a), cmat(1,c_a), mmat(1,dr_a),
+     N     nq,  ex, 
+     &     qwght, ldew, func, fact_cs)
+c     beta
+      if (ipol.eq.2) then
+      call funcxc(tol_rho, fac,lfac,nlfac,
+     C        rho(1,r_b), delrho(1,1,dr_b),
+     t        tau(1,dr_b),
+     &        amat(1,a_b), cmat(1,c_b), mmat(1,dr_b),
+     n        nq,  ex, 
+     &        qwght, ldew, func, fact_cs)
+      endif
+      if(ipol.eq.1) then
+         call dscal(nq,2d0,rho,1)
+         call dscal(nq*3,2d0,delrho,1)
+      else
+         call dscal(nq*ipol,0.5d0,tau,1)
+      endif
+      return
+      end
diff --git a/src/nwdft/xc/xc_vdw_init.F b/src/nwdft/xc/xc_vdw_init.F
index 94855dbf5f5..a6466dde677 100644
--- a/src/nwdft/xc/xc_vdw_init.F
+++ b/src/nwdft/xc/xc_vdw_init.F
@@ -4,6 +4,7 @@
       logical function xc_vdw_init(angs2au)
       implicit none
 #include "xc_vdw.fh"
+#include "util_params.fh"
       integer ii
       double precision angs2au
       double precision scalerad
@@ -187,7 +188,7 @@ logical function xc_vdw_init(angs2au)
       end if
 c
 c use  units change j nm6/mol to au
-      jnm6mol2au=(((10*angs2au)**6)/4186)/627.51
+      jnm6mol2au=(((10*angs2au)**6)/4186)/cau2kcal
 c
 c use scaled radii and units change
       do i=1,128
diff --git a/src/nwdft/xc/xc_vdw_util.F b/src/nwdft/xc/xc_vdw_util.F
index 0045f8001ef..0d156a20abf 100644
--- a/src/nwdft/xc/xc_vdw_util.F
+++ b/src/nwdft/xc/xc_vdw_util.F
@@ -792,6 +792,12 @@ subroutine get_scaling_fac(scales6,scales8,scalesr6,scalesr8,
         else if (xccomb(34)) then
            scalesr6 = 1.446d0
            scales8  = 0.000d0
+c wb97-d3
+        else if (xccomb(78)) then
+           scalesr6 = 1.281d0
+           scalesr8 = 1.094d0
+           scales6  = 1d0
+           scales8  = 1d0
 c hf
         else if (xfac(1).eq.1d0) then
            scalesr6 = 1.158d0
@@ -800,6 +806,14 @@ subroutine get_scaling_fac(scales6,scales8,scalesr6,scalesr8,
 c          scalesr6 = 1.699d0
 c          scales8  = 1.504d0
         else
+c
+c     backdoor to  input parameters, e.g. for B2PLYP
+c    set dft:vdw 0.64
+c    set dft:vdw_sr6 1.427
+c    set dft:vdw_s8 1.022
+           read_ok=abs(scales6).gt.0d0.and.
+     A      abs(scales8).gt.0d0.and.
+     A      abs(scalesr6).gt.0d0
            if(.not.read_ok)
      c      call errquit(' vdw 3: scaling factors not available',0,0)
         endif
@@ -953,6 +967,18 @@ subroutine get_scaling_fac(scales6,scales8,scalesr6,scalesr8,
            a1       =  0.5380d0
            scales8  =  0.0000d0
            a2       =  5.4200d0
+c r-scan
+chttps://github.com/awvwgk/r2scan-d4-paper
+        else if (xccomb(71)) then
+           a1      = 0.47023427d0
+           scales8 = 1.08859014d0
+           a2      = 5.73408312d0
+c r2scan
+chttps://github.com/awvwgk/r2scan-d4-paper
+        else if (xccomb(73)) then
+           a1      = 0.49484001d0
+           scales8 = 0.78981345d0
+           a2      = 5.73083694
         else
 c     try to see if set rtdb was used
            read_ok=abs(scales8).gt.0d0.and.
@@ -1004,6 +1030,7 @@ double precision function xc_neff(z)
          xc_neff=0.8d0
          return
       endif
+      nv=0
       if(z.le.2) nv=z
       if(z.le.10) nv=z-2
       if(z.gt.10) stop 'neff stop '
diff --git a/src/nwdft/xc/xc_xm06.F b/src/nwdft/xc/xc_xm06.F
index 2981d852609..92e3a80eb28 100644
--- a/src/nwdft/xc/xc_xm06.F
+++ b/src/nwdft/xc/xc_xm06.F
@@ -11,6 +11,7 @@
 c                              ijzy - 4  M06-2X
 c                              ijzy - 5 revM06-L
 c                              ijzy - 6 revM06
+c                              ijzy - 7  M06-sx
 c     References: 
 c     [a]	Zhao, Y. and  Truhlar, D. G. J. Chem. Phys. 2006, 125, 194101;
 c     [b]       Zhao, Y. and  Truhlar, D. G. J. Phys. Chem. A (2006),110(49),13126-13130.    
@@ -188,6 +189,20 @@ Subroutine xc_xm06(tol_rho, fac,lfac,nlfac, rho, delrho,
         at9=    2.633751911D+00
         at10=   9.886749252D-01
         at11=   -4.243714128D+00
+        elseif (ijzy.eq.7) then
+C      Parameters for M06-SX
+        at0=    9.96501680264007D-01
+        at1=    3.01264933631367D-02
+        at2=   -1.03366758333673D-01
+        at3=   -1.55653062500239D-01
+        at4=    7.95768051149902D-03
+        at5=    8.71986277454856D-02
+        at6=   -8.16152625764469D-01
+        at7=    6.72773006612420D-01
+        at8=    5.21127186174968D-01
+        at9=    3.99466945122217D-01
+        at10=   5.19400018999204D-01
+        at11=  -9.65261552636835D-01
       else
         call errquit("xc_xm06: illegal value of ijzy",ijzy,UERR)
       endif
diff --git a/src/nwdft/xc/xc_xm11.F b/src/nwdft/xc/xc_xm11.F
index 3c1fdc33303..f1419d01773 100644
--- a/src/nwdft/xc/xc_xm11.F
+++ b/src/nwdft/xc/xc_xm11.F
@@ -22,6 +22,7 @@ Subroutine xc_xm11(tol_rho, fac,lfac,nlfac, rho, delrho,
 c       ijzy - 2 M08-SO (a)                                            c
 c       ijzy - 3 M11 (b)                                               c
 c       ijzy - 4 M11-L (c)                                             c
+*       ijzy - 5 revM11 (d)                                            *
 c                                                                      c
 c Coded by Roberto Peverati (12/11)                                    c
 c                                                                      c
@@ -304,9 +305,40 @@ Subroutine xc_xm11(tol_rho, fac,lfac,nlfac, rho, delrho,
 C
         UseLC=.True.
         Emu =0.25D+00
+C
+      elseif (ijzy.eq.5) then
+C     Parameters for revM11
+        at00= -0.32888608850D+00
+        at01= -8.38881504760D+00
+        at02=  0.71238910570D+00
+        at03=  3.61962129520D+00
+        at04=  4.39417082070D+00
+        at05=  5.04533455840D+00
+        at06=  7.86670611910D+00
+        at07=  0.00000000000D+00
+        at08=  0.00000000000D+00
+        at09=  0.00000000000D+00
+        at10=  0.00000000000D+00
+        at11=  0.00000000000D+00
+C
+        bt00=  1.10388608850D+00
+        bt01=  8.04763695870D+00
+        bt02= -0.73536247730D+00
+        bt03= -2.47352755500D+00
+        bt04= -4.73190603550D+00
+        bt05= -5.85025020960D+00
+        bt06= -7.50599753270D+00
+        bt07=  0.00000000000D+00
+        bt08=  0.00000000000D+00
+        bt09=  0.00000000000D+00
+        bt10=  0.00000000000D+00
+        bt11=  0.00000000000D+00
+C
+        UseLC=.True.
+        Emu =0.40D+00
 C
       else
-        call errquit("xc_xm11: illegal value of ijzy",ijzy,UERR)
+         call errquit(' xc_xm11: ijzy not valid ',ijzy, 0)
       endif
       DTol=tol_rho
       F1o3 = F1/F3 
@@ -378,7 +410,9 @@ Subroutine xc_xm11(tol_rho, fac,lfac,nlfac, rho, delrho,
          S = X/(F48*PI*PI)**F1o3
          s2     = s*s
          Deno = (F1 + Mu*s2/kapa)
+c fx_pbe(s)         
          fx1=F1+kapa*(F1-F1/Deno)
+c fx_rpbe(s)         
          fx2=F1+kapas*(F1-DExp(-Mus*s2/kapas))
          If(UseLC) then
            CALL LRCLSDA(EMU,RHOO,ElSR,PDUM)
@@ -791,15 +825,29 @@ SUBROUTINE LRCLSDA(Emu,Rho,F,D1F)
 c   OUTPUT:                                     
 c      F      - Functional value               
 c      D1F    - First derivative               
-c                                               
+c
+c     J.-D. Chai and M. Head-Gordon
+c  J. Chem. Phys. 128, 084106 (2008); https://doi.org/10.1063/1.283491
 c***********************************************
 c
-      IMPLICIT REAL*8 (a-h,o-z)
+      implicit none
+c
+      double precision emu      ! mu/omega [in]
+      double precision rho      ! [in]
+      double precision f,d1f
+c
+      double precision pi,pi12,ax,cmu,rho13
+      double precision f1o2,f1o3,f1o4,f4o3,f8o3
+      double precision tmu,tmu2,tmu3
+      double precision w,erfv,dtmudr,fsr,dfsrdtmu,rho43
+      double precision F1, F2, F3, F4, F5, F6, F7, F8, F9
       Save F1, F2, F3, F4, F5, F6, F7, F8, F9
       DATA F1/1.0D+00/,F2/2.0D+00/,F3/3.0D+00/,F4/4.0D+00/,F5/5.0D+00/,
      $     F6/6.0D+00/,F7/7.0D+00/,F8/8.0D+00/,F9/9.0D+00/
 C
-      PARAMETER( PI = 3.1415926535897932384626433832795D+00 )
+c      PARAMETER( PI = 3.1415926535897932384626433832795D+00 )
+      pi=acos(-1d0)
+
 C
       F1o2 = F1 / F2
       F1o3 = F1 / F3
@@ -818,8 +866,8 @@ SUBROUTINE LRCLSDA(Emu,Rho,F,D1F)
       tmu2 = tmu*tmu
       tmu3 = tmu*tmu2
 c
-      W    = DExp(-F1o4/tmu2)
-      ERFV = DErf( F1o2/tmu)
+      W    = Exp(-F1o4/tmu2)
+      ERFV = Erf( F1o2/tmu)
       dtmudR = -F1o3*tmu / Rho
 c
       Fsr = F1-F4o3*tmu*(-F6*tmu+F8*tmu3+W*
diff --git a/src/nwdft/xc/xc_xmn12.F b/src/nwdft/xc/xc_xmn12.F
new file mode 100644
index 00000000000..ac550470d6b
--- /dev/null
+++ b/src/nwdft/xc/xc_xmn12.F
@@ -0,0 +1,599 @@
+      subroutine xc_xmn12l(tol_rho, fac,lfac,nlfac,
+     r     rho, delrho, tau,
+     &     amat, cmat, mmat, nq, ipol, ex, 
+     &     qwght, ldew, func)
+      implicit none
+#include "errquit.fh"
+#include "dft2drv.fh"
+c      
+      double precision fac, Ex
+      integer nq, ipol
+      logical lfac, nlfac,ldew,   uselc
+      double precision func(*)  ! value of the functional [output]
+      double precision rho(nq,ipol*(ipol+1)/2)
+      double precision delrho(nq,3,ipol)
+      double precision tau(nq,ipol)
+      double precision qwght(nq)
+      double precision Amat(nq,ipol), Cmat(nq,*),mmat(nq,*)
+      double precision tol_rho
+      external  xc_xmn12l_os
+      call xc_os2cs_mgga(xc_xmn12l_os,
+     &     tol_rho, fac,lfac,nlfac, rho, delrho, tau,
+     &     amat, cmat, mmat,
+     n     nq, ipol, ex, 
+     &     qwght, ldew, func)
+      return
+      end
+      subroutine xc_xmn12l_os(tol_rho, fac,lfac,nlfac,
+     r     rho, delrho, tau,
+     &     amat, cmat, mmat,
+     n     nq,  ex, 
+     &                     qwght, ldew, func, fact_cs)
+      implicit none
+#include "errquit.fh"
+#include "dft2drv.fh"
+c
+c wrapper for n12 open-shell
+      double precision fac, Ex
+      double precision fact_cs
+      integer nq
+      logical lfac, nlfac,ldew,   uselc
+      double precision func(*)  ! value of the functional [output]
+      double precision rho(nq)
+      double precision delrho(nq,3), tau(nq)
+      double precision qwght(nq)
+      double precision Amat(nq), Cmat(nq), mmat(nq)
+      double precision tol_rho
+
+      call xc_xmn12(tol_rho, fac,lfac,nlfac,
+     r     rho, delrho, tau,
+     &     amat, cmat, mmat,
+     N     nq,  ex,   qwght, ldew, func,
+     I      1    ,fact_cs)
+      return
+      end
+      subroutine xc_xmn12sx(tol_rho, fac,lfac,nlfac,
+     r     rho, delrho, tau,
+     &     amat, cmat, mmat, nq, ipol, ex, 
+     &     qwght, ldew, func)
+      implicit none
+#include "errquit.fh"
+#include "dft2drv.fh"
+c      
+      double precision fac, Ex
+      integer nq, ipol
+      logical lfac, nlfac,ldew,   uselc
+      double precision func(*)  ! value of the functional [output]
+      double precision rho(nq,ipol*(ipol+1)/2)
+      double precision delrho(nq,3,ipol)
+      double precision tau(nq,ipol)
+      double precision qwght(nq)
+      double precision Amat(nq,ipol), Cmat(nq,*),mmat(nq,*)
+      double precision tol_rho
+      external  xc_xmn12sx_os
+      call xc_os2cs_mgga(xc_xmn12sx_os,
+     &     tol_rho, fac,lfac,nlfac, rho, delrho, tau,
+     &     amat, cmat, mmat,
+     n     nq, ipol, ex, 
+     &     qwght, ldew, func)
+      return
+      end
+      subroutine xc_xmn12sx_os(tol_rho, fac,lfac,nlfac,
+     r     rho, delrho, tau,
+     &     amat, cmat, mmat,
+     n     nq,  ex, 
+     &                     qwght, ldew, func, fact_cs)
+      implicit none
+#include "errquit.fh"
+#include "dft2drv.fh"
+c
+c wrapper for n12 open-shell
+      double precision fac, Ex
+      double precision fact_cs
+      integer nq
+      logical lfac, nlfac,ldew,   uselc
+      double precision func(*)  ! value of the functional [output]
+      double precision rho(nq)
+      double precision delrho(nq,3), tau(nq)
+      double precision qwght(nq)
+      double precision Amat(nq), Cmat(nq), mmat(nq)
+      double precision tol_rho
+
+      call xc_xmn12(tol_rho, fac,lfac,nlfac,
+     r     rho, delrho, tau,
+     &     amat, cmat, mmat,
+     N     nq,  ex,   qwght, ldew, func,
+     I      2    ,fact_cs)
+      return
+      end
+      Subroutine xc_xmn12(tol_rho, fac,lfac,nlfac,
+     R     rho, delrho, tau,
+     &     Amat, Cmat, mmat,
+     n     nq,  Ex, 
+     &     qwght, ldew, func,
+     I     ijzy, fact_cs)
+cSubroutine MN12x(F,D1F,RA,RB,D1RA,D1RB,TA,TB,NGrid,ijzy)
+**************************************************************
+*                                                            *
+*  xc_xmn12 evaluates the exchange part of MN12-L and MN12-SX   *
+*        functionals on the grid.                            *
+*                                                            *
+*  OUTPUT:                                                   *
+*     F   - Functional values                                *
+*     D1F - First derivatives with respect to RA, RB, GA, GB *
+*              TA, TB                                        *
+*                                                            *
+*  INPUT:                                                    *
+*       ijzy - 1 MN12-L                                      *
+*       ijzy - 2 MN12-SX                                     *
+*                                                            *
+*     RA,B   - Spin densities                                *
+*     D1RA,B - Spin density gradients                        *
+*     TA,B   - Spin kinetic energy densities                 *
+*     NGrid  - number of grids                               *
+*                                                            *
+*  RP (09/12)                                                *
+*                                                            *
+**************************************************************
+      
+c
+      implicit none
+c
+#include "errquit.fh"
+c      
+      double precision fac, Ex
+      double precision fact_cs
+      integer nq
+      logical lfac, nlfac,ldew,   uselc
+      double precision func(*)  ! value of the functional [output]
+      double precision qwght(nq)
+#if 0      
+      double precision rho(nq,ipol*(ipol+1)/2)
+      double precision delrho(nq,3,ipol)
+      double precision tau(nq,ipol)
+      double precision Amat(nq,ipol), Cmat(nq,*), Mmat(nq,*)
+#else      
+      double precision rho(nq)
+      double precision delrho(nq,3)
+      double precision tau(nq)
+      double precision Amat(nq), Cmat(nq), Mmat(nq)
+#endif      
+      double precision tol_rho, pi
+c
+c     kinetic energy density   or  tau
+c
+      double precision tau_in
+c
+c      functional derivatives
+c
+      double precision dWdT, dTdR, dTdTau
+c
+c     Intermediate derivative results, etc.
+c
+      integer n, ijzy
+c
+      double precision Ax, s, s2
+c
+      double precision F1o3,F2o3,F3o5,F4o3,F5o3,F48,F81
+      double precision f10o3,f12,f24,f28,f28o9,f3o2,f6,
+     f     f7o3,f8o3
+      double precision Fx1, Fx2
+c
+      double precision cc000,cc001,cc002,cc003,cc004,cc005
+      double precision cc010,cc011,cc012,cc013,cc014
+      double precision cc020,cc021,cc022,cc023
+      double precision cc030,cc031,cc032
+      double precision cc100,cc101,cc102,cc103,cc104
+      double precision cc110,cc111,cc112,cc113
+      double precision cc120,cc121,cc122
+      double precision cc200,cc201,cc202,cc203
+      double precision cc210,cc211,cc212
+      double precision cc300,cc301,cc302
+      double precision rho43, rho13, rhoo, rho53
+      double precision gamx2, gamx
+      double precision TauUEG, Tsig, Wsig
+      double precision px,u,g,ome
+      double precision sg,s3,us
+      double precision dFMN12dFT, dFMN12dFU, dFMN12dFV, dFMN12dG,
+     d     dFMN12dR, dFMN12dT
+      double precision dFTdR, dFTdTau, dFVdR
+      double precision e,er,sr,ft,fmn12,fu,fv
+#if 0
+      INTEGER NGrid
+      Integer dRA, dRB, dTA, dTB, dGA, dGB, dGC      
+      REAL*8  F(NGrid),D1F(NGrid,7),RA(NGrid),RB(NGrid),
+     $        D1RA(NGrid,3),D1RB(NGrid,3),TA(NGrid),TB(NGrid)
+#endif      
+      double precision One, Two, Three, Four, Five, Six, Seven, Eight,
+     c     nine
+      Save One,Two,Three,Four,Five,Six,Seven,Eight,Nine
+      Data One/1.0d0/,Two/2.0d0/,Three/3.0d0/,Four/4.0d0/,Five/5.0d0/,
+     $     Six/6.0d0/,Seven/7.0d0/,Eight/8.0d0/,Nine/9.0d0/
+c
+c      if(ipol.eq.1) call errquit(' not reaaaady ',0,0)
+c
+        G   = 0.004d+0
+        ome = 2.5d+0
+        CC000 = 0d0
+        CC001 = 0d0
+        CC002 = 0d0
+        CC003 = 0d0
+        CC004 = 0d0
+        CC005 = 0d0
+        CC010 = 0d0
+        CC011 = 0d0
+        CC012 = 0d0
+        CC013 = 0d0
+        CC014 = 0d0
+        CC020 = 0d0
+        CC021 = 0d0
+        CC022 = 0d0
+        CC023 = 0d0
+        CC030 = 0d0
+        CC031 = 0d0
+        CC032 = 0d0
+        CC100 = 0d0
+        CC101 = 0d0
+        CC102 = 0d0
+        CC103 = 0d0
+        CC104 = 0d0
+        CC110 = 0d0
+        CC111 = 0d0
+        CC112 = 0d0
+        CC113 = 0d0
+        CC120 = 0d0
+        CC121 = 0d0
+        CC122 = 0d0
+        CC200 = 0d0
+        CC201 = 0d0
+        CC202 = 0d0
+        CC203 = 0d0
+        CC210 = 0d0
+        CC211 = 0d0
+        CC212 = 0d0
+        CC300 = 0d0
+        CC301 = 0d0
+        CC302 = 0d0
+      If (ijzy.eq.1) then
+c
+c       MN12-L
+c      
+        CC000 =  6.735981D-01
+        CC001 = -2.270598D+00
+        CC002 = -2.613712D+00
+        CC003 =  3.993609D+00
+        CC004 =  4.635575D+00
+        CC005 =  1.250676D+00
+        CC010 =  8.444920D-01
+        CC011 = -1.301173D+01
+        CC012 = -1.777730D+01
+        CC013 = -4.627211D+00
+        CC014 =  5.976605D+00
+        CC020 =  1.142897D+00
+        CC021 = -2.040226D+01
+        CC022 = -2.382843D+01
+        CC023 =  7.119109D+00
+        CC030 = -2.335726D+01
+        CC031 = -1.622633D+01
+        CC032 =  1.482732D+01
+        CC100 =  1.449285D+00
+        CC101 =  1.020598D+01
+        CC102 =  4.407450D+00
+        CC103 = -2.008193D+01
+        CC104 = -1.253561D+01
+        CC110 = -5.435031D+00
+        CC111 =  1.656736D+01
+        CC112 =  2.000229D+01
+        CC113 = -2.513105D+00
+        CC120 =  9.658436D+00
+        CC121 = -3.825281D+00
+        CC122 = -2.500000D+01
+        CC200 = -2.070080D+00
+        CC201 = -9.951913D+00
+        CC202 =  8.731211D-01
+        CC203 =  2.210891D+01
+        CC210 =  8.822633D+00
+        CC211 =  2.499949D+01
+        CC212 =  2.500000D+01
+        CC300 =  6.851693D-01
+        CC301 = -7.406948D-02
+        CC302 = -6.788000D-01
+      Else If (ijzy.eq.2) then
+c
+c       MN12-SX
+c      
+        CC000 =  5.226556D-01
+        CC001 = -2.681208D-01
+        CC002 = -4.670705D+00
+        CC003 =  3.067320D+00
+        CC004 =  4.095370D+00
+        CC005 =  2.653023D+00
+        CC010 =  5.165969D-01
+        CC011 = -2.035442D+01
+        CC012 = -9.946472D+00
+        CC013 =  2.938637D+00
+        CC014 =  1.131100D+01
+        CC020 =  4.752452D+00
+        CC021 = -3.061331D+00
+        CC022 = -2.523173D+01
+        CC023 =  1.710903D+01
+        CC030 = -2.357480D+01
+        CC031 = -2.727754D+01
+        CC032 =  1.603291D+01
+        CC100 =  1.842503D+00
+        CC101 =  1.927120D+00
+        CC102 =  1.107987D+01
+        CC103 = -1.182087D+01
+        CC104 = -1.117768D+01
+        CC110 = -5.821000D+00
+        CC111 =  2.266545D+01
+        CC112 =  8.246708D+00
+        CC113 = -4.778364D+00
+        CC120 =  5.329122D-01
+        CC121 = -6.666755D+00
+        CC122 =  1.671429D+00
+        CC200 = -3.311409D+00
+        CC201 =  3.415913D-01
+        CC202 = -6.413076D+00
+        CC203 =  1.038584D+01
+        CC210 =  9.026277D+00
+        CC211 =  1.929689D+01
+        CC212 =  2.669232D+01
+        CC300 =  1.517278D+00
+        CC301 = -3.442503D+00
+        CC302 =  1.100161D+00
+      else
+         call errquit(' xc_xmn12: ijzy not valid ',ijzy,0)
+      End If
+c      Tol_Rho = 1.0d-8
+      F12   = Two * Six
+      F24   = Four * Six
+      F28   = Four * Seven
+      F2o3  = Two / Three
+      F3o2  = Three / Two
+      F1o3  = One / Three
+      F4o3  = Four / Three
+      F7o3  = Seven / Three
+      F8o3  = Eight / Three
+      F10o3 = F2o3 * Five
+      F28o9 = F28 / Nine
+      PI    = Four * ATan(One)
+C
+C     Local Spin Density factor.
+C
+      Ax = -F3o2*(F4o3*PI)**(-F1o3)
+      Do 10 n = 1, nq
+c
+c alpha component
+c
+        If(rho(n).gt.tol_rho.and.tau(n).gt.tol_rho) then
+          F3o5 = Three/Five
+          F6   = Six
+          F5o3 = Five/Three
+          pX    = rho(n)
+          Gamx2 = delrho(n,1)*delrho(n,1) +
+     y         delrho(n,2)*delrho(n,2)  +
+     z         delrho(n,3)*delrho(n,3)  
+c          GamX2 = D1RA(i)
+          S2    = GamX2*pX**(-F8o3)
+          U     = G*S2/(One+G*S2)
+          E = Ax*pX**F4o3
+c          tau_in    = tau(n)*2D0
+          tau_in    = tau(n)
+          TauUEG =F3o5*((F6*PI*PI)**F2o3)*(pX**F5o3) 
+          Tsig =TauUEG/tau_in
+          Wsig =(Tsig - One)/(Tsig + One)
+c          
+          FU = U
+          FV = ome*pX**F1o3/(One+ome*pX**F1o3)
+          FT = Wsig          
+c
+          FMN12 = CC000 + FT*CC001 + FT**2*CC002 + FT**3*CC003 + 
+     $     FT**4*CC004 + FT**5*CC005 + 
+     $    FU*CC010 + FT*FU*CC011 + FT**2*FU*CC012 + FT**3*FU*CC013 + 
+     $     FT**4*FU*CC014 + FU**2*CC020 + 
+     $    FT*FU**2*CC021 + FT**2*FU**2*CC022 + FT**3*FU**2*CC023 + 
+     $     FU**3*CC030 + FT*FU**3*CC031 + 
+     $    FT**2*FU**3*CC032 + FV*CC100 + FV*FT*CC101 + 
+     $     FV*FT**2*CC102 + FV*FT**3*CC103 + 
+     $    FV*FT**4*CC104 + FV*FU*CC110 + FV*FT*FU*CC111 + 
+     $     FV*FT**2*FU*CC112 + FV*FT**3*FU*CC113 + 
+     $    FV*FU**2*CC120 + FV*FT*FU**2*CC121 + FV*FT**2*FU**2*CC122 + 
+     $     FV**2*CC200 + FV**2*FT*CC201 + 
+     $    FV**2*FT**2*CC202 + FV**2*FT**3*CC203 + FV**2*FU*CC210 + 
+     $     FV**2*FT*FU*CC211 + 
+     $    FV**2*FT**2*FU*CC212 + FV**3*CC300 + FV**3*FT*CC301 + 
+     $     FV**3*FT**2*CC302
+c
+c          F(i) = F(i) + E*FMN12
+          Ex = Ex + E*FMN12*qwght(n)*fact_cs
+          if(ldew) func(n)=func(n) + E*FMN12*fact_cs
+
+c
+c          If(MaxDrF.ge.1) then
+          If(.true.) then
+            ER = F4o3*E/pX
+            S    = Sqrt(S2)
+            GamX = Sqrt(GamX2)
+            SR   = -F4o3*S/pX
+            SG   = S/GamX
+            US   = Two*G*S/((One+G*S*S)**2)
+c         
+            dFVdR =  (ome/(Three*pX**F2o3))
+     $                *(One+ome*pX**F1o3)**(-Two)
+c
+            dWdT = Two/((One + Tsig)**2)
+            dTdR = ((F6*PI*PI)**F2o3)*(pX**F2o3)/tau_in
+            dTdTau = -TauUEG/tau_in**2
+c
+            dFTdR = dWdT*dTdR
+            dFTdTau=dWdT*dTdTau
+c     
+          dFMN12dFV = CC100 + FT*CC101 + FT**2*CC102 + FT**3*CC103 + 
+     $     FT**4*CC104 + FU*CC110 + 
+     $    FT*FU*CC111 + FT**2*FU*CC112 + FT**3*FU*CC113 + 
+     $     FU**2*CC120 + FT*FU**2*CC121 + 
+     $    FT**2*FU**2*CC122 + Two*FV*CC200 + Two*FV*FT*CC201 + 
+     $     Two*FV*FT**2*CC202 + Two*FV*FT**3*CC203 + 
+     $    Two*FV*FU*CC210 + Two*FV*FT*FU*CC211+Two*FV*FT**2*FU*CC212+ 
+     $     Three*FV**2*CC300 + Three*FV**2*FT*CC301 + 
+     $    Three*FV**2*FT**2*CC302
+c
+          dFMN12dFU = CC010 + FT*CC011 + FT**2*CC012 + FT**3*CC013 + 
+     $     FT**4*CC014 + Two*FU*CC020 + 
+     $    Two*FT*FU*CC021 + Two*FT**2*FU*CC022 + Two*FT**3*FU*CC023 + 
+     $     Three*FU**2*CC030 + Three*FT*FU**2*CC031 + 
+     $    Three*FT**2*FU**2*CC032 + FV*CC110 + FV*FT*CC111 + 
+     $     FV*FT**2*CC112 + FV*FT**3*CC113 + 
+     $    Two*FV*FU*CC120 + Two*FV*FT*FU*CC121+Two*FV*FT**2*FU*CC122+ 
+     $     FV**2*CC210 + FV**2*FT*CC211 + 
+     $    FV**2*FT**2*CC212
+c    
+          dFMN12dFT = CC001 + Two*FT*CC002 + Three*FT**2*CC003 + 
+     $     Four*FT**3*CC004 + Five*FT**4*CC005 + FU*CC011 + 
+     $    Two*FT*FU*CC012 + Three*FT**2*FU*CC013+Four*FT**3*FU*CC014+ 
+     $     FU**2*CC021 + Two*FT*FU**2*CC022 + 
+     $    Three*FT**2*FU**2*CC023 + FU**3*CC031 + Two*FT*FU**3*CC032 + 
+     $     FV*CC101 + Two*FV*FT*CC102 + 
+     $    Three*FV*FT**2*CC103 + Four*FV*FT**3*CC104 + FV*FU*CC111 + 
+     $     Two*FV*FT*FU*CC112 + Three*FV*FT**2*FU*CC113 + 
+     $    FV*FU**2*CC121 + Two*FV*FT*FU**2*CC122 + FV**2*CC201 + 
+     $     Two*FV**2*FT*CC202 + 
+     $    Three*FV**2*FT**2*CC203 + FV**2*FU*CC211 + 
+     $     Two*FV**2*FT*FU*CC212 + FV**3*CC301 + Two*FV**3*FT*CC302
+c
+        dFMN12dR = dFMN12dFV*dFVdR+dFMN12dFU*US*SR+dFMN12dFT*dFTdR
+        dFMN12dG = dFMN12dFU*US*SG
+        dFMN12dT = dFMN12dFT*dFTdTau
+c
+#if 0        
+            Amat(n,1) = Amat(n,1) + ER*FMN12
+     $                      + E*dFMN12dR
+            Cmat(n,1)=  Cmat(n,1) + E*dFMN12dG/(Two*GamX)
+            Mmat(n,1)=  Mmat(n,1) + E*dFMN12dT
+#else            
+            Amat(n) = Amat(n) + ER*FMN12
+     $                      + E*dFMN12dR
+            Cmat(n)=  Cmat(n) + E*dFMN12dG/(Two*GamX)
+            Mmat(n)=  Mmat(n) + E*dFMN12dT
+#endif            
+            endIf
+         endIf
+#if 0         
+c
+c beta component
+c
+        If(rho(n,3).gt.tol_rho.and.tau(n,2).gt.tol_rho) then
+          F3o5 = Three/Five
+          F6   = Six
+          F5o3 = Five/Three
+c          pX    = RB(i)
+c          GamX2 = D1RB(i) 
+          pX    = rho(n,3)
+          Gamx2 = delrho(n,1,2)*delrho(n,1,2) +
+     y         delrho(n,2,2)*delrho(n,2,2)  +
+     z         delrho(n,3,2)*delrho(n,3,2)  
+          S2    = GamX2*pX**(-F8o3)
+          U     = G*S2/(One+G*S2)
+          E = Ax*pX**F4o3
+          tau_in    = tau(n,2)*2d0
+          TauUEG =F3o5*((F6*PI*PI)**F2o3)*(pX**F5o3) 
+          Tsig =TauUEG/tau_in
+          Wsig =(Tsig - One)/(Tsig + One)
+c          
+          FU = U
+          FV = ome*pX**F1o3/(One+ome*pX**F1o3)
+          FT = Wsig          
+c
+          FMN12 = CC000 + FT*CC001 + FT**2*CC002 + FT**3*CC003 + 
+     $     FT**4*CC004 + FT**5*CC005 + 
+     $    FU*CC010 + FT*FU*CC011 + FT**2*FU*CC012 + FT**3*FU*CC013 + 
+     $     FT**4*FU*CC014 + FU**2*CC020 + 
+     $    FT*FU**2*CC021 + FT**2*FU**2*CC022 + FT**3*FU**2*CC023 + 
+     $     FU**3*CC030 + FT*FU**3*CC031 + 
+     $    FT**2*FU**3*CC032 + FV*CC100 + FV*FT*CC101 + 
+     $     FV*FT**2*CC102 + FV*FT**3*CC103 + 
+     $    FV*FT**4*CC104 + FV*FU*CC110 + FV*FT*FU*CC111 + 
+     $     FV*FT**2*FU*CC112 + FV*FT**3*FU*CC113 + 
+     $    FV*FU**2*CC120 + FV*FT*FU**2*CC121 + FV*FT**2*FU**2*CC122 + 
+     $     FV**2*CC200 + FV**2*FT*CC201 + 
+     $    FV**2*FT**2*CC202 + FV**2*FT**3*CC203 + FV**2*FU*CC210 + 
+     $     FV**2*FT*FU*CC211 + 
+     $    FV**2*FT**2*FU*CC212 + FV**3*CC300 + FV**3*FT*CC301 + 
+     $     FV**3*FT**2*CC302
+c
+c          F(i) = F(i) + E*FMN12
+          Ex = Ex + E*FMN12*qwght(n)
+          if(ldew) func(n)=func(n) + E*FMN12
+c
+c          If(MaxDrF.ge.1) then
+          If(.true.) then
+            ER = F4o3*E/pX
+            S    = Sqrt(S2)
+            GamX = Sqrt(GamX2)
+            SR   = -F4o3*S/pX
+            SG   = S/GamX
+            US   = Two*G*S/((One+G*S*S)**2)
+c         
+            dFVdR =  (ome/(Three*pX**F2o3))
+     $                *(One+ome*pX**F1o3)**(-Two)
+c
+            dWdT = Two/((One + Tsig)**2)
+            dTdR = ((F6*PI*PI)**F2o3)*(pX**F2o3)/tau_in
+            dTdTau = -TauUEG/tau_in**2
+c
+            dFTdR = dWdT*dTdR
+            dFTdTau=dWdT*dTdTau
+c     
+          dFMN12dFV = CC100 + FT*CC101 + FT**2*CC102 + FT**3*CC103 + 
+     $     FT**4*CC104 + FU*CC110 + 
+     $    FT*FU*CC111 + FT**2*FU*CC112 + FT**3*FU*CC113 + 
+     $     FU**2*CC120 + FT*FU**2*CC121 + 
+     $    FT**2*FU**2*CC122 + Two*FV*CC200 + Two*FV*FT*CC201 + 
+     $     Two*FV*FT**2*CC202 + Two*FV*FT**3*CC203 + 
+     $    Two*FV*FU*CC210 + Two*FV*FT*FU*CC211+Two*FV*FT**2*FU*CC212+ 
+     $     Three*FV**2*CC300 + Three*FV**2*FT*CC301 + 
+     $    Three*FV**2*FT**2*CC302
+c
+          dFMN12dFU = CC010 + FT*CC011 + FT**2*CC012 + FT**3*CC013 + 
+     $     FT**4*CC014 + Two*FU*CC020 + 
+     $    Two*FT*FU*CC021 + Two*FT**2*FU*CC022 + Two*FT**3*FU*CC023 + 
+     $     Three*FU**2*CC030 + Three*FT*FU**2*CC031 + 
+     $    Three*FT**2*FU**2*CC032 + FV*CC110 + FV*FT*CC111 + 
+     $     FV*FT**2*CC112 + FV*FT**3*CC113 + 
+     $    Two*FV*FU*CC120 + Two*FV*FT*FU*CC121+Two*FV*FT**2*FU*CC122+ 
+     $     FV**2*CC210 + FV**2*FT*CC211 + 
+     $    FV**2*FT**2*CC212
+c    
+          dFMN12dFT = CC001 + Two*FT*CC002 + Three*FT**2*CC003 + 
+     $     Four*FT**3*CC004 + Five*FT**4*CC005 + FU*CC011 + 
+     $    Two*FT*FU*CC012 + Three*FT**2*FU*CC013+Four*FT**3*FU*CC014+ 
+     $     FU**2*CC021 + Two*FT*FU**2*CC022 + 
+     $    Three*FT**2*FU**2*CC023 + FU**3*CC031 + Two*FT*FU**3*CC032 + 
+     $     FV*CC101 + Two*FV*FT*CC102 + 
+     $    Three*FV*FT**2*CC103 + Four*FV*FT**3*CC104 + FV*FU*CC111 + 
+     $     Two*FV*FT*FU*CC112 + Three*FV*FT**2*FU*CC113 + 
+     $    FV*FU**2*CC121 + Two*FV*FT*FU**2*CC122 + FV**2*CC201 + 
+     $     Two*FV**2*FT*CC202 + 
+     $    Three*FV**2*FT**2*CC203 + FV**2*FU*CC211 + 
+     $     Two*FV**2*FT*FU*CC212 + FV**3*CC301 + Two*FV**3*FT*CC302
+c
+        dFMN12dR = dFMN12dFV*dFVdR+dFMN12dFU*US*SR+dFMN12dFT*dFTdR
+        dFMN12dG = dFMN12dFU*US*SG
+        dFMN12dT = dFMN12dFT*dFTdTau
+c
+            Amat(n,2) = Amat(n,2)   + ER*FMN12 +
+     $                       E*dFMN12dR
+            Cmat(n,3)=  Cmat(n,3)   + E*dFMN12dG/(Two*GamX)
+            Mmat(n,2)=  Mmat(n,2)   + E*dFMN12dT
+            endIf
+         endIf
+#endif         
+ 10    Continue
+       
+      Return
+      End
+      Subroutine xc_xmn12_d2()
+      call errquit(' not coded ',0,0)
+      return
+      end
diff --git a/src/nwdft/xc/xc_xmn15.F b/src/nwdft/xc/xc_xmn15.F
new file mode 100644
index 00000000000..0c05a5aa9a7
--- /dev/null
+++ b/src/nwdft/xc/xc_xmn15.F
@@ -0,0 +1,478 @@
+      subroutine xc_xmn15l(tol_rho, fac,lfac,nlfac,
+     r     rho, delrho, tau,
+     &     amat, cmat, mmat, nq, ipol, ex, 
+     &     qwght, ldew, func)
+      implicit none
+#include "errquit.fh"
+#include "dft2drv.fh"
+c      
+      double precision fac, Ex
+      integer nq, ipol
+      logical lfac, nlfac,ldew,   uselc
+      double precision func(*)  ! value of the functional [output]
+      double precision rho(nq,ipol*(ipol+1)/2)
+      double precision delrho(nq,3,ipol)
+      double precision tau(nq,ipol)
+      double precision qwght(nq)
+      double precision Amat(nq,ipol), Cmat(nq,*),mmat(nq,*)
+      double precision tol_rho
+      external  xc_xmn15l_os
+      call xc_os2cs_mgga(xc_xmn15l_os,
+     &     tol_rho, fac,lfac,nlfac, rho, delrho, tau,
+     &     amat, cmat, mmat,
+     n     nq, ipol, ex, 
+     &     qwght, ldew, func)
+      return
+      end
+      subroutine xc_xmn15l_os(tol_rho, fac,lfac,nlfac,
+     r     rho, delrho, tau,
+     &     amat, cmat, mmat,
+     n     nq,  ex, 
+     &                     qwght, ldew, func, fact_cs)
+      implicit none
+#include "errquit.fh"
+#include "dft2drv.fh"
+c
+c wrapper for n15 open-shell
+      double precision fac, Ex
+      double precision fact_cs
+      integer nq
+      logical lfac, nlfac,ldew,   uselc
+      double precision func(*)  ! value of the functional [output]
+      double precision rho(nq)
+      double precision delrho(nq,3), tau(nq)
+      double precision qwght(nq)
+      double precision Amat(nq), Cmat(nq), mmat(nq)
+      double precision tol_rho
+
+      call xc_xmn15_0(tol_rho, fac,lfac,nlfac,
+     r     rho, delrho, tau,
+     &     amat, cmat, mmat,
+     N     nq,  ex,   qwght, ldew, func,
+     I      1    ,fact_cs)
+      return
+      end
+      subroutine xc_xmn15(tol_rho, fac,lfac,nlfac,
+     r     rho, delrho, tau,
+     &     amat, cmat, mmat, nq, ipol, ex, 
+     &     qwght, ldew, func)
+      implicit none
+#include "errquit.fh"
+#include "dft2drv.fh"
+c      
+      double precision fac, Ex
+      integer nq, ipol
+      logical lfac, nlfac,ldew,   uselc
+      double precision func(*)  ! value of the functional [output]
+      double precision rho(nq,ipol*(ipol+1)/2)
+      double precision delrho(nq,3,ipol)
+      double precision tau(nq,ipol)
+      double precision qwght(nq)
+      double precision Amat(nq,ipol), Cmat(nq,*),mmat(nq,*)
+      double precision tol_rho
+      external  xc_xmn15_os
+      call xc_os2cs_mgga(xc_xmn15_os,
+     &     tol_rho, fac,lfac,nlfac, rho, delrho, tau,
+     &     amat, cmat, mmat,
+     n     nq, ipol, ex, 
+     &     qwght, ldew, func)
+      return
+      end
+      subroutine xc_xmn15_os(tol_rho, fac,lfac,nlfac,
+     r     rho, delrho, tau,
+     &     amat, cmat, mmat,
+     n     nq,  ex, 
+     &                     qwght, ldew, func, fact_cs)
+      implicit none
+#include "errquit.fh"
+#include "dft2drv.fh"
+c
+c wrapper for n15 open-shell
+      double precision fac, Ex
+      double precision fact_cs
+      integer nq
+      logical lfac, nlfac,ldew,   uselc
+      double precision func(*)  ! value of the functional [output]
+      double precision rho(nq)
+      double precision delrho(nq,3), tau(nq)
+      double precision qwght(nq)
+      double precision Amat(nq), Cmat(nq), mmat(nq)
+      double precision tol_rho
+
+      call xc_xmn15_0(tol_rho, fac,lfac,nlfac,
+     r     rho, delrho, tau,
+     &     amat, cmat, mmat,
+     N     nq,  ex,   qwght, ldew, func,
+     I      2    ,fact_cs)
+      return
+      end
+      Subroutine xc_xmn15_0(tol_rho, fac,lfac,nlfac,
+     R     rho, delrho, tau,
+     &     Amat, Cmat, mmat,
+     n     nq,  Ex, 
+     &     qwght, ldew, func,
+     I     ijzy, fact_cs)
+c      Subroutine MN15x(F,D1F,RA,RB,D1RA,D1RB,TA,TB,NGrid,ijzy)
+**************************************************************
+*                                                            *
+*  MN15x evaluates the exchange part of MN15-L and MN15      *
+*        functionals on the grid.                            *
+*                                                            *
+*  OUTPUT:                                                   *
+*     F   - Functional values                                *
+*     D1F - First derivatives with respect to RA, RB, GA, GB *
+*              TA, TB                                        *
+*                                                            *
+*  INPUT:                                                    *
+*       ijzy - 1 MN15-L                                      *
+*       ijzy - 2 MN15                                        *
+*                                                            *
+*     RA,B   - Spin densities                                *
+*     D1RA,B - Spin density gradients                        *
+*     TA,B   - Spin kinetic energy densities                 *
+*     NGrid  - number of grids                               *
+*                                                            *
+*  RP (09/12)                                                *
+*                                                            *
+**************************************************************
+      implicit none
+c
+#include "errquit.fh"
+c      
+      double precision fac, Ex
+      double precision fact_cs
+      integer nq
+      logical lfac, nlfac,ldew,   uselc
+      double precision func(*)  ! value of the functional [output]
+      double precision qwght(nq)
+#if 0      
+      double precision rho(nq,ipol*(ipol+1)/2)
+      double precision delrho(nq,3,ipol)
+      double precision tau(nq,ipol)
+      double precision Amat(nq,ipol), Cmat(nq,*), Mmat(nq,*)
+#else      
+      double precision rho(nq)
+      double precision delrho(nq,3)
+      double precision tau(nq)
+      double precision Amat(nq), Cmat(nq), Mmat(nq)
+#endif      
+      double precision tol_rho, pi
+c
+c     kinetic energy density   or  tau
+c
+      double precision tau_in
+c
+c      functional derivatives
+c
+      double precision dWdT, dTdR, dTdTau
+c
+c     Intermediate derivative results, etc.
+c
+      integer n, ijzy
+c
+      double precision Ax, s, s2
+c
+      double precision F1o3,F2o3,F3o5,F4o3,F5o3,F48,F81
+      double precision f10o3,f12,f24,f28,f28o9,f3o2,f6,
+     f     f7o3,f8o3
+      double precision Fx1, Fx2
+c
+      double precision cc000,cc001,cc002,cc003,cc004,cc005
+      double precision cc010,cc011,cc012,cc013,cc014
+      double precision cc020,cc021,cc022,cc023
+      double precision cc030,cc031,cc032
+      double precision cc100,cc101,cc102,cc103,cc104
+      double precision cc110,cc111,cc112,cc113
+      double precision cc120,cc121,cc122
+      double precision cc200,cc201,cc202,cc203
+      double precision cc210,cc211,cc212
+      double precision cc300,cc301,cc302
+      double precision rho43, rho13, rhoo, rho53
+      double precision gamx2, gamx
+      double precision TauUEG, Tsig, Wsig
+      double precision px,u,g,ome
+      double precision sg,s3,us
+      double precision dFMN15dFT, dFMN15dFU, dFMN15dFV, dFMN15dG,
+     d     dFMN15dR, dFMN15dT
+      double precision dFTdR, dFTdTau, dFVdR
+      double precision e,er,sr,ft,fmn15,fu,fv
+c
+c
+c      INTEGER NGrid
+c      Integer dRA, dRB, dTA, dTB, dGA, dGB, dGC      
+c      REAL*8  F(NGrid),D1F(NGrid,7),RA(NGrid),RB(NGrid),
+c     $        D1RA(NGrid,3),D1RB(NGrid,3),TA(NGrid),TB(NGrid)
+      double precision One, Two, Three, Four, Five, Six, Seven, Eight,
+     c     nine
+      Save One,Two,Three,Four,Five,Six,Seven,Eight,Nine
+      Data One/1.0d0/,Two/2.0d0/,Three/3.0d0/,Four/4.0d0/,Five/5.0d0/,
+     $  Six/6.0d0/,Seven/7.0d0/,Eight/8.0d0/,Nine/9.0d0/
+c
+c
+        G   = 0.004d+0
+        ome = 2.5d+0
+        CC000 = 0d0
+        CC001 = 0d0
+        CC002 = 0d0
+        CC003 = 0d0
+        CC004 = 0d0
+        CC005 = 0d0
+        CC010 = 0d0
+        CC011 = 0d0
+        CC012 = 0d0
+        CC013 = 0d0
+        CC014 = 0d0
+        CC020 = 0d0
+        CC021 = 0d0
+        CC022 = 0d0
+        CC023 = 0d0
+        CC030 = 0d0
+        CC031 = 0d0
+        CC032 = 0d0
+        CC100 = 0d0
+        CC101 = 0d0
+        CC102 = 0d0
+        CC103 = 0d0
+        CC104 = 0d0
+        CC110 = 0d0
+        CC111 = 0d0
+        CC112 = 0d0
+        CC113 = 0d0
+        CC120 = 0d0
+        CC121 = 0d0
+        CC122 = 0d0
+        CC200 = 0d0
+        CC201 = 0d0
+        CC202 = 0d0
+        CC203 = 0d0
+        CC210 = 0d0
+        CC211 = 0d0
+        CC212 = 0d0
+        CC300 = 0d0
+        CC301 = 0d0
+        CC302 = 0d0
+      If (ijzy.eq.1) then
+c
+c       MN15-L
+c      
+        CC000 =  0.670864162d0
+        CC001 = -0.822003903d0
+        CC002 = -1.022407046d0
+        CC003 =  1.689460986d0
+        CC004 = -0.00562032d0
+        CC005 = -0.110293849d0
+        CC010 =  0.972245178d0
+        CC011 = -6.697641991d0
+        CC012 = -4.322814495d0
+        CC013 = -6.786641376d0
+        CC014 = -5.687461462d0
+        CC020 =  9.419643818d0
+        CC021 =  11.83939406d0
+        CC022 =  5.086951311d0
+        CC023 =  4.302369948d0
+        CC030 = -8.07344065d0
+        CC031 =  2.429988978d0
+        CC032 =  11.09485698d0
+        CC100 =  1.247333909d0
+        CC101 =  3.700485291d0
+        CC102 =  0.867791614d0
+        CC103 = -0.591190518d0
+        CC104 = -0.295305435d0
+        CC110 = -5.825759145d0
+        CC111 =  2.537532196d0
+        CC112 =  3.143390933d0
+        CC113 =  2.939126332d0
+        CC120 =  0.599342114d0
+        CC121 =  2.241702738d0
+        CC122 =  2.035713838d0
+        CC200 = -1.525344043d0
+        CC201 = -2.325875691d0
+        CC202 =  1.141940663d0
+        CC203 = -1.563165026d0
+        CC210 =  7.882032871d0
+        CC211 =  11.93400684d0
+        CC212 =  9.852928303d0
+        CC300 =  0.584030245d0
+        CC301 = -0.720941131d0
+        CC302 = -2.836037078d0
+
+      Else If (ijzy.eq.2) then
+c
+c       MN15
+c      
+        CC000  =  0.073852235d0
+        CC001  = -0.839976156d0
+        CC002  = -3.082660125d0
+        CC003  = -1.02881285d0
+        CC004  = -0.811697255d0
+        CC005  = -0.063404387d0
+        CC010  =  2.54805518d0
+        CC011  = -5.031578906d0
+        CC012  =  0.31702159d0
+        CC013  =  2.981868205d0
+        CC014  = -0.749503735d0
+        CC020  =  0.231825661d0
+        CC021  =  1.261961411d0
+        CC022  =  1.665920815d0
+        CC023  =  7.483304941d0
+        CC030  = -2.544245723d0
+        CC031  =  1.384720031d0
+        CC032  =  6.902569885d0
+        CC100  =  1.657399451d0
+        CC101  =  2.98526709d0
+        CC102  =  6.89391326d0
+        CC103  =  2.489813993d0
+        CC104  =  1.454724691d0
+        CC110  = -5.054324071d0
+        CC111  =  2.35273334d0
+        CC112  =  1.299104132d0
+        CC113  =  1.203168217d0
+        CC120  =  0.121595877d0
+        CC121  =  8.048348238d0
+        CC122  =  21.91203659d0
+        CC200  = -1.852335832d0
+        CC201  = -3.4722735d0
+        CC202  = -1.564591493d0
+        CC203  = -2.29578769d0
+        CC210  =  3.666482991d0
+        CC211  =  10.87074639d0
+        CC212  =  9.696691388d0
+        CC300  =  0.630701064d0
+        CC301  = -0.505825216d0
+        CC302  = -3.562354535d0
+      else
+         call errquit(' xc_xmn15: ijzy not valid ',ijzy,0)
+
+      End If
+      F12   = Two * Six
+      F24   = Four * Six
+      F28   = Four * Seven
+      F2o3  = Two / Three
+      F3o2  = Three / Two
+      F1o3  = One / Three
+      F4o3  = Four / Three
+      F7o3  = Seven / Three
+      F8o3  = Eight / Three
+      F10o3 = F2o3 * Five
+      F28o9 = F28 / Nine
+      PI    = Four * ATan(One)
+C
+C     Local Spin Density factor.
+C
+      Ax = -F3o2*(F4o3*PI)**(-F1o3)
+      Do 10 n = 1, nq
+c
+c alpha component
+c
+        If(rho(n).gt.tol_rho.and.tau(n).gt.tol_rho) then
+c        If(RA(i).gt.Tiny.and.TA(i).gt.Tiny) then
+          F3o5 = Three/Five
+          F6   = Six
+          F5o3 = Five/Three
+c          pX    = RA(i)
+c          GamX2 = D1RA(i)
+          pX    = rho(n)
+          Gamx2 = delrho(n,1)*delrho(n,1) +
+     y         delrho(n,2)*delrho(n,2)  +
+     z         delrho(n,3)*delrho(n,3)  
+          S2    = GamX2*pX**(-F8o3)
+          U     = G*S2/(One+G*S2)
+          E = Ax*pX**F4o3
+          tau_in    = tau(n)
+          TauUEG =F3o5*((F6*PI*PI)**F2o3)*(pX**F5o3) 
+          Tsig =TauUEG/Tau_In
+          Wsig =(Tsig - One)/(Tsig + One)
+c          
+          FU = U
+          FV = ome*pX**F1o3/(One+ome*pX**F1o3)
+          FT = Wsig          
+c
+          FMN15 = CC000 + FT*CC001 + FT**2*CC002 + FT**3*CC003 + 
+     $     FT**4*CC004 + FT**5*CC005 + 
+     $    FU*CC010 + FT*FU*CC011 + FT**2*FU*CC012 + FT**3*FU*CC013 + 
+     $     FT**4*FU*CC014 + FU**2*CC020 + 
+     $    FT*FU**2*CC021 + FT**2*FU**2*CC022 + FT**3*FU**2*CC023 + 
+     $     FU**3*CC030 + FT*FU**3*CC031 + 
+     $    FT**2*FU**3*CC032 + FV*CC100 + FV*FT*CC101 + 
+     $     FV*FT**2*CC102 + FV*FT**3*CC103 + 
+     $    FV*FT**4*CC104 + FV*FU*CC110 + FV*FT*FU*CC111 + 
+     $     FV*FT**2*FU*CC112 + FV*FT**3*FU*CC113 + 
+     $    FV*FU**2*CC120 + FV*FT*FU**2*CC121 + FV*FT**2*FU**2*CC122 + 
+     $     FV**2*CC200 + FV**2*FT*CC201 + 
+     $    FV**2*FT**2*CC202 + FV**2*FT**3*CC203 + FV**2*FU*CC210 + 
+     $     FV**2*FT*FU*CC211 + 
+     $    FV**2*FT**2*FU*CC212 + FV**3*CC300 + FV**3*FT*CC301 + 
+     $     FV**3*FT**2*CC302
+c
+c          F(i) = F(i) + E*FMN15
+          Ex = Ex + E*FMN15*qwght(n)*fact_cs
+          if(ldew) func(n)=func(n) + E*FMN15*fact_cs
+c
+          If(.true.) then
+            ER = F4o3*E/pX
+            S    = Sqrt(S2)
+            GamX = Sqrt(GamX2)
+            SR   = -F4o3*S/pX
+            SG   = S/GamX
+            US   = Two*G*S/((One+G*S*S)**2)
+c         
+            dFVdR =  (ome/(Three*pX**F2o3))
+     $                *(One+ome*pX**F1o3)**(-Two)
+c
+            dWdT = Two/((One + Tsig)**2)
+            dTdR = ((F6*PI*PI)**F2o3)*(pX**F2o3)/Tau_In
+            dTdTau = -TauUEG/Tau_In**2
+c
+            dFTdR = dWdT*dTdR
+            dFTdTau=dWdT*dTdTau
+c     
+          dFMN15dFV = CC100 + FT*CC101 + FT**2*CC102 + FT**3*CC103 + 
+     $     FT**4*CC104 + FU*CC110 + 
+     $    FT*FU*CC111 + FT**2*FU*CC112 + FT**3*FU*CC113 + 
+     $     FU**2*CC120 + FT*FU**2*CC121 + 
+     $    FT**2*FU**2*CC122 + Two*FV*CC200 + Two*FV*FT*CC201 + 
+     $     Two*FV*FT**2*CC202 + Two*FV*FT**3*CC203 + 
+     $    Two*FV*FU*CC210 + Two*FV*FT*FU*CC211+Two*FV*FT**2*FU*CC212+ 
+     $     Three*FV**2*CC300 + Three*FV**2*FT*CC301 + 
+     $    Three*FV**2*FT**2*CC302
+c
+          dFMN15dFU = CC010 + FT*CC011 + FT**2*CC012 + FT**3*CC013 + 
+     $     FT**4*CC014 + Two*FU*CC020 + 
+     $    Two*FT*FU*CC021 + Two*FT**2*FU*CC022 + Two*FT**3*FU*CC023 + 
+     $     Three*FU**2*CC030 + Three*FT*FU**2*CC031 + 
+     $    Three*FT**2*FU**2*CC032 + FV*CC110 + FV*FT*CC111 + 
+     $     FV*FT**2*CC112 + FV*FT**3*CC113 + 
+     $    Two*FV*FU*CC120 + Two*FV*FT*FU*CC121+Two*FV*FT**2*FU*CC122+ 
+     $     FV**2*CC210 + FV**2*FT*CC211 + 
+     $    FV**2*FT**2*CC212
+c    
+          dFMN15dFT = CC001 + Two*FT*CC002 + Three*FT**2*CC003 + 
+     $     Four*FT**3*CC004 + Five*FT**4*CC005 + FU*CC011 + 
+     $    Two*FT*FU*CC012 + Three*FT**2*FU*CC013+Four*FT**3*FU*CC014+ 
+     $     FU**2*CC021 + Two*FT*FU**2*CC022 + 
+     $    Three*FT**2*FU**2*CC023 + FU**3*CC031 + Two*FT*FU**3*CC032 + 
+     $     FV*CC101 + Two*FV*FT*CC102 + 
+     $    Three*FV*FT**2*CC103 + Four*FV*FT**3*CC104 + FV*FU*CC111 + 
+     $     Two*FV*FT*FU*CC112 + Three*FV*FT**2*FU*CC113 + 
+     $    FV*FU**2*CC121 + Two*FV*FT*FU**2*CC122 + FV**2*CC201 + 
+     $     Two*FV**2*FT*CC202 + 
+     $    Three*FV**2*FT**2*CC203 + FV**2*FU*CC211 + 
+     $     Two*FV**2*FT*FU*CC212 + FV**3*CC301 + Two*FV**3*FT*CC302
+c
+        dFMN15dR = dFMN15dFV*dFVdR+dFMN15dFU*US*SR+dFMN15dFT*dFTdR
+        dFMN15dG = dFMN15dFU*US*SG
+        dFMN15dT = dFMN15dFT*dFTdTau
+c
+            Amat(n) = Amat(n) + ER*FMN15
+     $                      + E*dFMN15dR
+            Cmat(n)=  Cmat(n) + E*dFMN15dG/(Two*GamX)
+            Mmat(n)=  Mmat(n) + E*dFMN15dT
+            endIf
+          endIf
+   10   Continue
+      Return
+      End
+      Subroutine xc_xmn15_d2()
+      call errquit(' not coded ',0,0)
+      return
+      end
diff --git a/src/nwdft/xc/xc_xn12.F b/src/nwdft/xc/xc_xn12.F
index 9d213c434f7..5a1ffd52f15 100644
--- a/src/nwdft/xc/xc_xn12.F
+++ b/src/nwdft/xc/xc_xn12.F
@@ -1,7 +1,7 @@
 c $Id: xc_eval_fnl.F 27518 2015-09-17 09:34:57Z alogsdail $
       subroutine xc_xn12(tol_rho, fac,lfac,nlfac, rho, delrho, 
      &                     amat, cmat, nq, ipol, ex, 
-     &                     qwght, ldew, func, ijzy)
+     &                     qwght, ldew, func)
       implicit none
 ************************************************************************
 *                                                                      *
@@ -28,7 +28,6 @@ subroutine xc_xn12(tol_rho, fac,lfac,nlfac, rho, delrho,
 #include "errquit.fh"
 #include "dft2drv.fh"
 c      
-      integer ijzy
       double precision fac, Ex
       integer nq, ipol
       logical lfac, nlfac,ldew,   uselc
@@ -45,54 +44,111 @@ subroutine xc_xn12(tol_rho, fac,lfac,nlfac, rho, delrho,
 c     Quadrature Weights
 c
       double precision qwght(nq)
-      logical ma_verify_allocator_stuff
-      external ma_verify_allocator_stuff
 c
 c     Sampling Matrices for the XC Potential & Energy
 c
       double precision Amat(nq,ipol), Cmat(nq,*)
-      double precision tol_rho, pi,fact_cs
-      integer r_a,r_b,dr_a,dr_b
-      integer a_a,a_b,c_a,c_b
-      if(ipol.eq.1) then
-         r_a=1
-         r_b=1
-         dr_a=1
-         dr_a=1
-         a_a=D1_RA
-         a_b=D1_RA
-         c_a=D1_GAA
-         c_b=D1_GAA
-         fact_cs=2d0
-         call dscal(nq,0.5d0,rho,1)
-         call dscal(nq*3,0.5d0,delrho,1)
-      else
-         r_a=2
-         r_b=3
-         dr_a=1
-         dr_a=2
-         a_a=D1_RA
-         a_b=D1_RB
-         c_a=D1_GAA
-         c_b=D1_GBB
-         fact_cs=1d0
-      endif
-c     alpha
-      call xc_xn12_0(tol_rho, fac,lfac,nlfac,
-     C     rho(1,r_a), delrho(1,1,dr_a), 
-     &     amat(1,a_a), cmat(1,c_a), nq,  ex, 
-     &     qwght, ldew, func, ijzy,fact_cs)
-c     beta
-      if (ipol.eq.2) then
-      call xc_xn12_0(tol_rho, fac,lfac,nlfac,
-     C     rho(1,r_b), delrho(1,1,dr_a), 
-     &     amat(1,a_b), cmat(1,c_b), nq,  ex, 
-     &        qwght, ldew, func, ijzy,fact_cs)
-      endif
-      if(ipol.eq.1) then
-         call dscal(nq,2d0,rho,1)
-         call dscal(nq*3,2d0,delrho,1)
-      endif
+      double precision tol_rho
+      external  xc_xn12_os
+      call xc_os2cs(xc_xn12_os,
+     &     tol_rho, fac,lfac,nlfac, rho, delrho, 
+     &                     amat, cmat, nq, ipol, ex, 
+     &                     qwght, ldew, func)
+      return
+      end
+      subroutine xc_xn12_os(tol_rho, fac,lfac,nlfac, rho, delrho, 
+     &                     amat, cmat, nq,  ex, 
+     &                     qwght, ldew, func, fact_cs)
+      Implicit Real*8(A-H,O-Z)
+#include "errquit.fh"
+#include "dft2drv.fh"
+c
+c wrapper for n12 open-shell
+      double precision fac, Ex
+      double precision fact_cs
+      integer nq, ipol
+      logical lfac, nlfac,ldew,   uselc
+      double precision func(*)  ! value of the functional [output]
+c
+c     Charge Density & Its Cube Root
+c
+      double precision rho(nq)
+c
+c     Charge Density Gradient
+c
+      double precision delrho(nq,3)
+c
+c     Quadrature Weights
+c
+      double precision qwght(nq)
+c
+c     Sampling Matrices for the XC Potential & Energy
+c
+      double precision Amat(nq), Cmat(nq)
+      double precision tol_rho
+
+      call xc_xn12_0(tol_rho, fac,lfac,nlfac, rho, delrho, 
+     &                     amat, cmat, nq,  ex, 
+     &                     qwght, ldew, func, 1,fact_cs)
+      return
+      end
+      subroutine xc_xn12sx(tol_rho, fac,lfac,nlfac, rho, delrho, 
+     &                     amat, cmat, nq, ipol, ex, 
+     &                     qwght, ldew, func)
+      implicit none
+#include "errquit.fh"
+#include "dft2drv.fh"
+c      
+      double precision fac, Ex
+      integer nq, ipol
+      logical lfac, nlfac,ldew,   uselc
+      double precision func(*)  ! value of the functional [output]
+      double precision rho(nq,ipol*(ipol+1)/2)
+      double precision delrho(nq,3,ipol)
+      double precision qwght(nq)
+      double precision Amat(nq,ipol), Cmat(nq,*)
+      double precision tol_rho
+      external  xc_xn12sx_os
+      call xc_os2cs(xc_xn12sx_os,
+     &     tol_rho, fac,lfac,nlfac, rho, delrho, 
+     &                     amat, cmat, nq, ipol, ex, 
+     &                     qwght, ldew, func)
+      return
+      end
+      subroutine xc_xn12sx_os(tol_rho, fac,lfac,nlfac, rho, delrho, 
+     &                     amat, cmat, nq,  ex, 
+     &                     qwght, ldew, func, fact_cs)
+      Implicit Real*8(A-H,O-Z)
+#include "errquit.fh"
+#include "dft2drv.fh"
+c
+c wrapper for n12 open-shell
+      double precision fac, Ex
+      double precision fact_cs
+      integer nq, ipol
+      logical lfac, nlfac,ldew,   uselc
+      double precision func(*)  ! value of the functional [output]
+c
+c     Charge Density & Its Cube Root
+c
+      double precision rho(nq)
+c
+c     Charge Density Gradient
+c
+      double precision delrho(nq,3)
+c
+c     Quadrature Weights
+c
+      double precision qwght(nq)
+c
+c     Sampling Matrices for the XC Potential & Energy
+c
+      double precision Amat(nq), Cmat(nq)
+      double precision tol_rho
+
+      call xc_xn12_0(tol_rho, fac,lfac,nlfac, rho, delrho, 
+     &                     amat, cmat, nq,  ex, 
+     &                     qwght, ldew, func, 2,fact_cs)
       return
       end
       subroutine xc_xn12_0(tol_rho, fac,lfac,nlfac, rho, delrho, 
@@ -120,8 +176,6 @@ subroutine xc_xn12_0(tol_rho, fac,lfac,nlfac, rho, delrho,
 c     Quadrature Weights
 c
       double precision qwght(nq)
-      logical ma_verify_allocator_stuff
-      external ma_verify_allocator_stuff
 c
 c     Sampling Matrices for the XC Potential & Energy
 c
@@ -193,15 +247,12 @@ subroutine xc_xn12_0(tol_rho, fac,lfac,nlfac, rho, delrho,
 C
 C     Alpha contributions ...
 C
-      if (.not.ma_verify_allocator_stuff()) stop ' ma ck 2e'
       Do 10 n = 1, nq
         If(rho(n).gt.tol_rho) then
           pX    = rho(n)
-      if (.not.ma_verify_allocator_stuff()) stop ' ma ck 2e'
           GamX2 =(delrho(n,1)*delrho(n,1) +
      &              delrho(n,2)*delrho(n,2) +
      &     delrho(n,3)*delrho(n,3))
-      if (.not.ma_verify_allocator_stuff()) stop ' ma ck 2e'
           S2    = GamX2*pX**(-F8o3)
           U     = G*S2/(One+G*S2)
           E     = Ax*pX**F4o3
@@ -241,14 +292,11 @@ subroutine xc_xn12_0(tol_rho, fac,lfac,nlfac, rho, delrho,
         dFN12dR  = dFN12dU*US*SR+dFN12dV*dFVdR
         dFN12dG  = dFN12dU*US*SG
 c
-      if (.not.ma_verify_allocator_stuff()) stop ' ma ck 2e'
             amat(n) = amat(n) + (ER*FN12
      $                      + E*dFN12dR)*fac
-      if (.not.ma_verify_allocator_stuff()) stop ' ma ck 2e'
             cmat(n) = cmat(n) + E*dFN12dG/(Two*GamX)*fac
-      if (.not.ma_verify_allocator_stuff()) stop ' ma ck 2e'
           endIf
-   10   Continue
+ 10    Continue
       Return
       End
       Subroutine xc_xn12_d2()
diff --git a/src/nwdft/xc/xc_xvs98.F b/src/nwdft/xc/xc_xvs98.F
index c5405af8b60..73ea740b3bd 100644
--- a/src/nwdft/xc/xc_xvs98.F
+++ b/src/nwdft/xc/xc_xvs98.F
@@ -11,6 +11,7 @@
 c                              ijzy - 4  M06
 c                              ijzy - 6  revM06-L
 c                              ijzy - 7  revM06
+c                              ijzy - 8  M06-sx
 c                              
 c     References: 
 c 
@@ -150,6 +151,16 @@ Subroutine xc_xvs98(tol_rho, fac,lfac,nlfac, rho, delrho,
         r4 =   0.000000D+00*Axlsda
         r5 =   0.000000D+00*Axlsda
         r6 =   0.000000D+00
+      elseif (ijzy.eq.8) then
+c
+c     Parameters for M06-SX
+c
+        r1 =  -3.47792307472902D-01*Axlsda
+        r2 =   0.000000D+00*Axlsda
+        r3 =  -2.70366787478266D-03*Axlsda
+        r4 =   0.000000D+00*Axlsda
+        r5 =   0.000000D+00*Axlsda
+        r6 =   0.000000D+00
       else
         call errquit("xc_xvs98: illegal value of ijzy",ijzy,UERR)
       endif
diff --git a/src/nwdft/zora/calc_zora_HFine.F b/src/nwdft/zora/calc_zora_HFine.F
index a939776c501..21557c2496d 100644
--- a/src/nwdft/zora/calc_zora_HFine.F
+++ b/src/nwdft/zora/calc_zora_HFine.F
@@ -880,6 +880,7 @@ subroutine get_znuc(atmass, zetanuc)
        implicit none
 #include "msgids.fh"
 #include "stdio.fh"
+#include "util_params.fh"
 c
        double precision atmass
        double precision parnuc1,parnuc2,
@@ -892,6 +893,7 @@ subroutine get_znuc(atmass, zetanuc)
        data three     /3.0d0/
        data threehalf /1.5d0/
        data fm2bohr   /52917.7249d0/
+       fm2bohr=cau2ang*100000d0
        rtemp = (parnuc1 * atmass**(one/three) + parnuc2) / fm2bohr
        zetanuc = three / ( two * (rtemp**2))
        return
diff --git a/src/nwpw/band/lib/electron/c_electron.F b/src/nwpw/band/lib/electron/c_electron.F
index 741e85e3c12..c6be74a4cba 100644
--- a/src/nwpw/band/lib/electron/c_electron.F
+++ b/src/nwpw/band/lib/electron/c_electron.F
@@ -530,6 +530,97 @@ real*8 function c_electron_energy(psi_k_tag,dn,dng,dnall)
       end
 
 
+*     ***********************************
+*     *                                 *
+*     *   c_electron_energy_remainder   *
+*     *                                 *
+*     ***********************************
+      real*8 function c_electron_energy_remainder(psi_k_tag,
+     >                                            dn,dng,dnall)
+      implicit none
+      integer    psi_k_tag
+      real*8     dn(*)
+      complex*16 dng(*)
+      real*8     dnall(*)
+
+#include "bafdecls.fh"
+#include "c_electron_common.fh"
+
+*     **** local variables ****
+      integer nbq,ii,nx,ny,nz,neall
+      integer psi_shift,Hpsi_shift,nshift1,nshift2,occ_shift,occ_tag
+      real*8  sum,eorbit,ehartr,exc,pxc,exc2,pxc2,dv,weight
+      real*8  total_energy
+
+*     **** external functions *****
+      logical  band_HFX,band_HFX_relaxed
+      integer  cpsi_data_get_chnk,cpsi_data_nsize,Pneb_convert_nb
+      integer  cpsi_data_get_next
+      real*8   lattice_omega,c_coulomb_e,brillioun_weight
+      external band_HFX,band_HFX_relaxed
+      external cpsi_data_get_chnk,cpsi_data_nsize,Pneb_convert_nb
+      external cpsi_data_get_next
+      external lattice_omega,c_coulomb_e,brillioun_weight
+
+      call C3dB_nx(1,nx)
+      call C3dB_ny(1,ny)
+      call C3dB_nz(1,nz)
+      dv = lattice_omega()/dble(nx*ny*nz)
+
+      neall = neq(1) + neq(2)
+      nshift1 = cpsi_data_nsize(psi_k_tag)
+      nshift2 = cpsi_data_nsize(Hpsi_k_tag)
+      occ_tag = cpsi_data_get_next(psi_k_tag)
+
+*     *** get orbital energies ****
+      eorbit = 0.0d0
+
+*     **** get coulomb energy ****
+      ehartr = c_coulomb_e(dng)
+
+*     **** get exchange-correlation energy ****
+      call C3dB_rr_dot(1,dnall(1),
+     >                dbl_mb(xce(1)),
+     >                exc)
+      call C3dB_rr_dot(1,dn(1),
+     >                 dbl_mb(xcp(1)),
+     .                 pxc)
+      if (ispin.eq.1) then
+         exc= exc + exc
+         pxc= pxc + pxc
+      else
+         call C3dB_rr_dot(1,dnall(1+nfft3d),
+     >                    dbl_mb(xce(1)),
+     >                    exc2)
+         call C3dB_rr_dot(1,dn(1+nfft3d),
+     >                    dbl_mb(xcp(1)+nfft3d),
+     >                    pxc2)
+         exc= exc + exc2
+         pxc= pxc + pxc2
+      end if
+      exc = exc*dv
+      pxc = pxc*dv
+
+      total_energy = eorbit + exc - ehartr - pxc
+
+*     **** HFX energy ****
+      if (band_HFX()) then
+      if (band_HFX_relaxed()) then
+         call band_energy_HFX(ispin,psi_r_tag,
+     >                        ehfx,
+     >                        phfx)
+         total_energy = total_energy + ehfx - phfx
+      end if
+      end if
+
+*     **** total energy ****
+      c_electron_energy_remainder = total_energy
+      return
+      end
+
+
+
+
 *     ***********************************
 *     *					*
 *     *		c_electron_eorbit	*
diff --git a/src/nwpw/band/lib/electron/psi_lmbda.f b/src/nwpw/band/lib/electron/psi_lmbda.f
index ea013335753..7533147cc1a 100644
--- a/src/nwpw/band/lib/electron/psi_lmbda.f
+++ b/src/nwpw/band/lib/electron/psi_lmbda.f
@@ -49,11 +49,11 @@ subroutine psi_lmbda(ispin,ne,nemax,npack1,
       st1  = 6*nn + 1
       st2  = 7*nn + 1
 
-      call dcopy(8*nn,0.0d0,0,tmp,1)
+      call Parallel_shared_vector_zero(.false.,8*nn,tmp)
 
       sl(1)  = 0*nn + 1
       sl(2)  = 1*nn + 1
-      call dcopy(2*nn,0.0d0,0,lmbda,1)
+      call Parallel_shared_vector_zero(.true.,2*nn,lmbda)
 
       n1(1)=1
       n2(1)=ne(1)
@@ -100,6 +100,7 @@ subroutine psi_lmbda(ispin,ne,nemax,npack1,
 
 
 *       ***** scale the overlap matrices ****
+$OMP DO
         do i=1,ne(ms)
           index = (i-1) + (i-1)*n
       
@@ -123,11 +124,13 @@ subroutine psi_lmbda(ispin,ne,nemax,npack1,
              tmp(s11+indext)=tmp(s11+index)
           end do
         end do
+$OMP END DO
 
-        call dcopy(nn,tmp(s22),1,tmp(sa0),1)
+        call Parallel_shared_vector_copy(.true.,nn,tmp(s22),tmp(sa0))
 
         do it=1,itrlmd
-          CALL dcopy(nn,tmp(s22),1,tmp(sa1),1)
+          CALL Parallel_shared_vector_copy(.true.,nn,tmp(s22),tmp(sa1))
+!$OMP MASTER
           CALL DMMUL(n,ne(MS), tmp(s21), tmp(sa0), tmp(st1))
           CALL DMMUL(n,ne(MS), tmp(sa0), tmp(s12), tmp(st2))
           CALL DMADD(n,ne(MS), tmp(st1), tmp(st2), tmp(st1))
@@ -136,9 +139,12 @@ subroutine psi_lmbda(ispin,ne,nemax,npack1,
           CALL DMMUL(n,ne(MS), tmp(sa0), tmp(st1), tmp(st2))
           CALL DMADD(n,ne(MS), tmp(st2), tmp(sa1), tmp(sa1))
           CALL DMSUB(n,ne(MS), tmp(sa1), tmp(sa0), tmp(st1))
+!$OMP END MASTER
+!$OMP BARRIER
           adiff=tmp(st1 - 1 + (idamax(n*ne(ms),tmp(st1),1)))
           if(adiff.lt.convg) GO TO 630
-          call dcopy(n*ne(ms),tmp(sa1),1,tmp(sa0),1)
+          call Parallel_shared_vector_copy(.true.,n*ne(ms),
+     >                                     tmp(sa1),tmp(sa0))
         end do
 
         ierr=10
@@ -152,7 +158,8 @@ subroutine psi_lmbda(ispin,ne,nemax,npack1,
 
 C       return
   630   continue
-        call dcopy(n*ne(ms),tmp(sa1),1,lmbda(sl(ms)),1)
+        call Parallel_shared_vector_copy(.true.,n*ne(ms),
+     >                                   tmp(sa1),lmbda(sl(ms)))
   640 continue
 
 *:::::::::::::::::  correction due to the constraint  :::::::::::::::::
diff --git a/src/nwpw/band/lib/psi/c_geodesic.F b/src/nwpw/band/lib/psi/c_geodesic.F
index cd054ee385f..1b16f457378 100644
--- a/src/nwpw/band/lib/psi/c_geodesic.F
+++ b/src/nwpw/band/lib/psi/c_geodesic.F
@@ -23,8 +23,8 @@ subroutine c_geodesic_init()
 
 *     **** external functions **** 
       integer  cpsi_ne,cpsi_neq,cpsi_nbrillq,Pneb_w_size
-      integer  cpsi_data_alloc
       external cpsi_ne,cpsi_neq,cpsi_nbrillq,Pneb_w_size
+      integer  cpsi_data_alloc
       external cpsi_data_alloc
 
       call Cram_max_npack(npack1)
@@ -145,7 +145,7 @@ subroutine c_geodesic_start(A_tag,max_sigma,dE)
         
 *     ***********************************
 *     *                                 *
-*     *         c_geodesic_start00        *
+*     *        c_geodesic_start00       *
 *     *                                 *
 *     ***********************************
 *           
@@ -1272,3 +1272,489 @@ subroutine c_geodesic_Gtransport_junk0(t,Yold_tag,tG)
 
       return
       end
+
+
+*     ***********************************
+*     *                                 *
+*     *        c_geodesic_get_U_tag     *
+*     *                                 *
+*     ***********************************
+      integer function c_geodesic_get_U_tag()
+      implicit none
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "c_geodesic_common.fh"
+
+      c_geodesic_get_U_tag = U_tag
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *       c_geodesic_ABC_init       *
+*     *                                 *
+*     ***********************************
+      subroutine c_geodesic_ABC_init()
+      implicit none
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** ABC common block ****
+      integer ABC(2)
+      real*8  Ermdr
+      common / c_geodesic_ABC_block / ABC,Ermdr
+
+*     **** external functions ****
+      logical  Pneb_w_allocate_block
+      external Pneb_w_allocate_block
+
+      if (.not.Pneb_w_allocate_block(0,0,3,ABC))
+     >   call errquit('c_geodesic_ABC_init:alloc ABC',0,MA_ERR)
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *       c_geodesic_ABC_finalize   *
+*     *                                 *
+*     ***********************************
+      subroutine c_geodesic_ABC_finalize()
+      implicit none
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** ABC common block ****
+      integer ABC(2)
+      real*8  Ermdr
+      common / c_geodesic_ABC_block / ABC,Ermdr
+
+*     **** external functions ****
+      logical  Pneb_w_free
+      external Pneb_w_free
+
+      if (.not.Pneb_w_free(ABC))
+     > call errquit('c_geodesic_ABC_end:deallocate ABC',0,MA_ERR)
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *       c_geodesic_ABC_start      *
+*     *                                 *
+*     ***********************************
+      subroutine c_geodesic_ABC_start(Ermdr0,Y_tag,Z_tag,HY_tag,HZ_tag)
+      implicit none
+      real*8  Ermdr0
+      integer Y_tag,Z_tag,HY_tag,HZ_tag
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "c_geodesic_common.fh"
+
+*     **** ABC common block ****
+      integer ABC(2)
+      real*8  Ermdr
+      common / c_geodesic_ABC_block / ABC,Ermdr
+
+*     **** local variables ****
+      complex*16 zero,one
+      parameter (zero=(0.0d0,0.0d0), one=(1.0d0,0.0d0))
+
+      integer nb,ms,ishift,A,Bdag,C,tmp1(2),nbrillq,npack1
+      real*8 etmp,weight
+
+*     **** external functions ****
+      logical  Pneb_w_push_get,Pneb_w_pop_stack
+      external Pneb_w_push_get,Pneb_w_pop_stack
+      integer  Pneb_w_size,cpsi_data_get_allptr,cpsi_nbrillq
+      external Pneb_w_size,cpsi_data_get_allptr,cpsi_nbrillq
+      real*8   c_electron_eorbit,brillioun_weight
+      external c_electron_eorbit,brillioun_weight
+
+      Ermdr = Ermdr0
+      call Cram_max_npack(npack1)
+      nbrillq = cpsi_nbrillq()
+
+      ishift = Pneb_w_size(0,0)
+      A    = ABC(1)
+      Bdag = ABC(1) +   ishift
+      C    = ABC(1) + 2*ishift
+
+      if (.not.Pneb_w_push_get(0,0,tmp1))
+     >   call errquit('c_geodesic_ABC_start:stack',0,MA_ERR)
+      
+*     **** Copy Hpsi_k to HY then ****
+*     **** generate Hpsi using psi_k=U and copy Hpsi_k to HU ****
+      call c_electron_get_Hpsi_k(HY_tag)
+      do nb=1,nbrillq
+         call c_electron_run0(nb,Z_tag)
+      end do
+      call c_electron_get_Hpsi_k(HZ_tag)
+
+
+*     **** generate A=<Y|HY>, Bdag=<U|HY>, C=<U|HU> matrices ****
+      call Pneb_ffw_hermit_Multiply(0,0,
+     >                           dbl_mb(cpsi_data_get_allptr(Y_tag)),
+     >                           dbl_mb(cpsi_data_get_allptr(HY_tag)),
+     >                           npack1,dcpl_mb(A))
+      call Pneb_ffw_Multiply(0,0,dbl_mb(cpsi_data_get_allptr(Z_tag)),
+     >                           dbl_mb(cpsi_data_get_allptr(HY_tag)),
+     >                           npack1,dcpl_mb(Bdag))
+      call Pneb_ffw_hermit_Multiply(0,0,
+     >                           dbl_mb(cpsi_data_get_allptr(Z_tag)),
+     >                           dbl_mb(cpsi_data_get_allptr(HZ_tag)),
+     >                           npack1,dcpl_mb(C))
+
+*     **** compute V'*A*V ****
+      call Pneb_www_Multiply3(0,0,one,
+     >                        dcpl_mb(A),
+     >                        dbl_mb(cpsi_data_get_allptr(Vt_tag)),
+     >                        zero,
+     >                        dcpl_mb(tmp1(1)))
+      call Pneb_www_Multiply1(0,0,one,
+     >                        dbl_mb(cpsi_data_get_allptr(Vt_tag)),
+     >                        dcpl_mb(tmp1(1)),
+     >                        zero,
+     >                        dcpl_mb(A))
+
+*     **** compute B'*V ****
+      call Pneb_www_Multiply3(0,0,one,
+     >                       dcpl_mb(Bdag),
+     >                       dbl_mb(cpsi_data_get_allptr(Vt_tag)),
+     >                       zero,
+     >                       dcpl_mb(tmp1(1)))
+      call Parallel_shared_vector_copy(.true.,2*ishift,
+     >                                 dcpl_mb(tmp1(1)),dcpl_mb(Bdag))
+
+      if (.not.Pneb_w_pop_stack(tmp1))
+     >   call errquit('c_geodesic_ABC_start:pop',1,MA_ERR)
+
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *       c_geodesic_ABC_energy     *
+*     *                                 *
+*     ***********************************
+      real*8 function c_geodesic_ABC_energy(t)
+      implicit none
+      real*8 t
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "c_geodesic_common.fh"
+
+*     **** ABC common block ****
+      integer ABC(2)
+      real*8  Ermdr
+      common / c_geodesic_ABC_block / ABC,Ermdr
+
+*     **** local variables ****
+      complex*16 zero,one
+      parameter (zero=(0.0d0,0.0d0), one=(1.0d0,0.0d0))
+
+      logical value
+      integer ishift,A,Bdag,C,nemax,nbrillq
+      integer tmp1(2),tmp2(2),tmp3(2),tmpC(2),tmpS(2),tmp4(2)
+      real*8  energy,etmp
+
+*     **** external functions ****
+      logical  Pneb_w_push_get,Pneb_w_pop_stack
+      external Pneb_w_push_get,Pneb_w_pop_stack
+      integer  cpsi_ispin,cpsi_ne,cpsi_nbrillq
+      external cpsi_ispin,cpsi_ne,cpsi_nbrillq
+      integer  Pneb_w_size,cpsi_data_get_allptr
+      external Pneb_w_size,cpsi_data_get_allptr
+
+      ishift = Pneb_w_size(0,0)
+      A    = ABC(1)
+      Bdag = ABC(1) +   ishift
+      C    = ABC(1) + 2*ishift
+
+      nemax   = cpsi_ne(1) + cpsi_ne(2)
+      nbrillq = cpsi_nbrillq()
+
+*     **** push stack space ****
+      value =           Pneb_w_push_get(0,0,tmp1)
+      value = value.and.Pneb_w_push_get(0,0,tmp2)
+      value = value.and.Pneb_w_push_get(0,0,tmp3)
+      value = value.and.Pneb_w_push_get(0,0,tmp4)
+      value = value.and.
+     >        BA_push_get(mt_dbl,nbrillq*nemax,'tmpC',tmpC(2),tmpC(1))
+      value = value.and.
+     >        BA_push_get(mt_dbl,nbrillq*nemax,'tmpS',tmpS(2),tmpS(1))
+      if (.not.value) 
+     >   call errquit('c_geodesic_ABC_energy:stack',0,MA_ERR)
+
+      call Pneb_SCVtrans1(0,0,t,
+     >                    dbl_mb(cpsi_data_get_allptr(S_tag)),
+     >                    dbl_mb(cpsi_data_get_allptr(Vt_tag)),
+     >                    dcpl_mb(tmp1(1)),
+     >                    dcpl_mb(tmp3(1)),
+     >                    dbl_mb(tmpC(1)),
+     >                    dbl_mb(tmpS(1)))
+
+*     **** V*cos*B*sin*V' ****
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(Bdag),
+     >                        dcpl_mb(tmp3(1)),
+     >                        zero,
+     >                        dcpl_mb(tmp2(1)))
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(tmp1(1)),
+     >                        dcpl_mb(tmp2(1)),
+     >                        zero,
+     >                        dcpl_mb(tmp4(1)))
+*     **** V*cos*A*cos*V' ****
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(tmp1(1)),
+     >                        dcpl_mb(A),
+     >                        zero,
+     >                        dcpl_mb(tmp2(1)))
+      call Pneb_www_Multiply1(0,0,one,
+     >                        dcpl_mb(tmp2(1)),
+     >                        dcpl_mb(tmp1(1)),
+     >                        one,
+     >                        dcpl_mb(tmp4(1)))
+*     **** V*sin*B'*cos*V' ****
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(tmp3(1)),
+     >                        dcpl_mb(Bdag),
+     >                        zero,
+     >                        dcpl_mb(tmp2(1)))
+      call Pneb_www_Multiply1(0,0,one,
+     >                        dcpl_mb(tmp2(1)),
+     >                        dcpl_mb(tmp1(1)),
+     >                        one,
+     >                        dcpl_mb(tmp4(1)))
+
+*     **** V*sin*C*sin*V' ****
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(tmp3(1)),
+     >                        dcpl_mb(C),
+     >                        zero,
+     >                        dcpl_mb(tmp2(1)))
+      call Pneb_www_Multiply1(0,0,one,
+     >                        dcpl_mb(tmp2(1)),
+     >                        dcpl_mb(tmp3(1)),
+     >                        one,
+     >                        dcpl_mb(tmp4(1)))
+
+      call Pneb_w_trace_weight(0,0,dcpl_mb(tmp4(1)),energy)
+      if (cpsi_ispin().eq.1) energy = energy+energy
+
+*     **** pop stack space ****
+      value =           BA_pop_stack(tmpS(2))
+      value = value.and.BA_pop_stack(tmpC(2))
+      value = value.and.Pneb_w_pop_stack(tmp4)
+      value = value.and.Pneb_w_pop_stack(tmp3)
+      value = value.and.Pneb_w_pop_stack(tmp2)
+      value = value.and.Pneb_w_pop_stack(tmp1)
+      if (.not.value) 
+     >   call errquit('c_geodesic_ABC_energy:pop',1,MA_ERR)
+
+      c_geodesic_ABC_energy = energy + Ermdr
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *      c_geodesic_ABC_denergy     *
+*     *                                 *
+*     ***********************************
+      real*8 function c_geodesic_ABC_denergy(t)
+      implicit none
+      real*8 t
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "c_geodesic_common.fh"
+
+*     **** ABC common block ****
+      integer ABC(2)
+      real*8  Ermdr
+      common / c_geodesic_ABC_block / ABC,Ermdr
+
+*     **** local variables ****
+      complex*16 zero,one,mone
+      parameter (zero=(0.0d0,0.0d0), one=(1.0d0,0.0d0))
+      parameter (mone=(-1.0d0,0.0d0))
+
+      logical value
+      integer nemax,nbrillq,ishift,A,Bdag,C
+      integer CV(2),SV(2),SSV(2),CSV(2),tmpC(2),tmpS(2)
+      integer tmp1(2),tmp4(2)
+      real*8  denergy,denergyB,denergyA,denergyC,denergyBdag
+
+*     **** external functions ****
+      logical  Pneb_w_push_get,Pneb_w_pop_stack
+      external Pneb_w_push_get,Pneb_w_pop_stack
+      integer  cpsi_ispin,cpsi_ne,cpsi_nbrillq
+      external cpsi_ispin,cpsi_ne,cpsi_nbrillq
+      integer  Pneb_w_size,cpsi_data_get_allptr
+      external Pneb_w_size,cpsi_data_get_allptr
+
+      ishift = Pneb_w_size(0,0)
+      A    = ABC(1)
+      Bdag = ABC(1) +   ishift
+      C    = ABC(1) + 2*ishift
+
+      nemax   = cpsi_ne(1) + cpsi_ne(2)
+      nbrillq = cpsi_nbrillq()
+
+*     **** push stack space ****
+      value =           Pneb_w_push_get(0,0,CV)
+      value = value.and.Pneb_w_push_get(0,0,SV)
+      value = value.and.Pneb_w_push_get(0,0,SSV)
+      value = value.and.Pneb_w_push_get(0,0,CSV)
+      value = value.and.Pneb_w_push_get(0,0,tmp1)
+      value = value.and.Pneb_w_push_get(0,0,tmp4)
+      value = value.and.
+     >        BA_push_get(mt_dbl,nbrillq*nemax,'tmpC',tmpC(2),tmpC(1))
+      value = value.and.
+     >        BA_push_get(mt_dbl,nbrillq*nemax,'tmpS',tmpS(2),tmpS(1))
+      if (.not.value) 
+     >   call errquit('c_geodesic_ABC_denergy:push',0,MA_ERR)
+
+      call Pneb_SCVtrans1(0,0,t,
+     >                    dbl_mb(cpsi_data_get_allptr(S_tag)),
+     >                    dbl_mb(cpsi_data_get_allptr(Vt_tag)),
+     >                    dcpl_mb(CV(1)),
+     >                    dcpl_mb(SV(1)),
+     >                    dbl_mb(tmpC(1)),
+     >                    dbl_mb(tmpS(1)))
+      call Pneb_SCVtrans2(0,0,t,
+     >                    dbl_mb(cpsi_data_get_allptr(S_tag)),
+     >                    dbl_mb(cpsi_data_get_allptr(Vt_tag)),
+     >                    dcpl_mb(SSV(1)),
+     >                    dcpl_mb(CSV(1)),
+     >                    dbl_mb(tmpC(1)),
+     >                    dbl_mb(tmpS(1)))
+
+*     **** -V*S*sin*B*sin*V' ****
+      call Pneb_www_Multiply2(0,0,one,
+     >                       dcpl_mb(Bdag),
+     >                       dcpl_mb(SV(1)),
+     >                       zero,
+     >                       dcpl_mb(tmp1(1)))
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(SSV(1)),
+     >                        dcpl_mb(tmp1(1)),
+     >                        zero,
+     >                        dcpl_mb(tmp4(1)))
+
+      call Pneb_w_trace_weight(0,0,dcpl_mb(tmp4(1)),denergyA)
+
+*     ****  V*cos*B*cos*S*V' ****
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(Bdag),
+     >                        dcpl_mb(CSV(1)),
+     >                        zero,
+     >                        dcpl_mb(tmp1(1)))
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(CV(1)),
+     >                        dcpl_mb(tmp1(1)),
+     >                        zero,
+     >                        dcpl_mb(tmp4(1)))
+
+      call Pneb_w_trace_weight(0,0,dcpl_mb(tmp4(1)),denergyB)
+      denergy = denergy + denergyB
+
+
+*     **** -V*S*sin*A*cos*V' ****
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(SSV(1)),
+     >                        dcpl_mb(A),
+     >                        zero,
+     >                        dcpl_mb(tmp1(1)))
+      call Pneb_www_Multiply1(0,0,mone,
+     >                        dcpl_mb(tmp1(1)),
+     >                        dcpl_mb(CV(1)), 
+     >                        zero,
+     >                        dcpl_mb(tmp4(1)))
+*     **** -V*cos*A*sin*S*V' ****
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(CV(1)),
+     >                        dcpl_mb(A),
+     >                        zero,
+     >                        dcpl_mb(tmp1(1)))
+      call Pneb_www_Multiply1(0,0,mone,
+     >                        dcpl_mb(tmp1(1)),
+     >                        dcpl_mb(SSV(1)),
+     >                        one,
+     >                        dcpl_mb(tmp4(1)))
+
+*     **** V*S*cos* B' *cos*V' ****
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(CSV(1)),
+     >                        dcpl_mb(Bdag),
+     >                        zero,
+     >                        dcpl_mb(tmp1(1)))
+      call Pneb_www_Multiply1(0,0,one,
+     >                        dcpl_mb(tmp1(1)),
+     >                        dcpl_mb(CV(1)),
+     >                        one,
+     >                        dcpl_mb(tmp4(1)))
+*     **** -V*sin*B'*sin*S*V' ****
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(SV(1)),
+     >                        dcpl_mb(Bdag),
+     >                        zero,
+     >                        dcpl_mb(tmp1(1)))
+      call Pneb_www_Multiply1(0,0,mone,
+     >                        dcpl_mb(tmp1(1)),
+     >                        dcpl_mb(SSV(1)), 
+     >                        one,
+     >                        dcpl_mb(tmp4(1)))
+
+*     ****  V*S*cos*C*sin*V' ****
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(CSV(1)),
+     >                        dcpl_mb(C),
+     >                        zero,
+     >                        dcpl_mb(tmp1(1)))
+      call Pneb_www_Multiply1(0,0,one,
+     >                        dcpl_mb(tmp1(1)),
+     >                        dcpl_mb(SV(1)),
+     >                        one,
+     >                        dcpl_mb(tmp4(1)))
+*     ****  V*sin*C*cos*S*V' ****
+      call Pneb_www_Multiply2(0,0,one,
+     >                        dcpl_mb(SV(1)),
+     >                        dcpl_mb(C),
+     >                        zero,
+     >                        dcpl_mb(tmp1(1)))
+      call Pneb_www_Multiply1(0,0,one,
+     >                        dcpl_mb(tmp1(1)),
+     >                        dcpl_mb(CSV(1)),
+     >                        one,
+     >                        dcpl_mb(tmp4(1)))
+
+      call Pneb_w_trace_weight(0,0,dcpl_mb(tmp4(1)),denergyC)
+      denergy = denergy + denergyC
+      if (cpsi_ispin().eq.1) denergy = denergy+denergy
+
+
+*     **** pop stack space ****
+      value =           BA_pop_stack(tmpS(2))
+      value = value.and.BA_pop_stack(tmpC(2))
+      value = value.and.BA_pop_stack(tmp4(2))
+      value = value.and.BA_pop_stack(tmp1(2))
+      value = value.and.Pneb_w_pop_stack(CSV)
+      value = value.and.Pneb_w_pop_stack(SSV)
+      value = value.and.Pneb_w_pop_stack(SV)
+      value = value.and.Pneb_w_pop_stack(CV)
+      if (.not.value) 
+     >   call errquit('c_geodesic_ABC_denergy:pop',1,MA_ERR)
+
+      c_geodesic_ABC_denergy = denergy
+      return
+      end
+
diff --git a/src/nwpw/band/lib/psi/cpsi.F b/src/nwpw/band/lib/psi/cpsi.F
index 6a79d74f2d9..f55e5f8a539 100644
--- a/src/nwpw/band/lib/psi/cpsi.F
+++ b/src/nwpw/band/lib/psi/cpsi.F
@@ -838,6 +838,35 @@ subroutine cpsi_1get_Tgradient(THpsi_tag,E0)
       return
       end
 
+
+*     ***********************************
+*     *                                 *
+*     *         cpsi_1get_remainder0    *
+*     *                                 *
+*     ***********************************
+      subroutine cpsi_1get_remainder0(E0)
+      implicit none
+      real*8     E0
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "cpsi_common.fh"
+#include "rhoall_common.fh"
+
+*     **** external functions ****
+      real*8   c_electron_energy_remainder
+      external c_electron_energy_remainder
+
+      E0 = c_electron_energy_remainder(psi1_tag,
+     >                       dbl_mb(rho1(1)),
+     >                       dcpl_mb(dng1(1)),
+     >                       dbl_mb(rho1_all(1)))
+
+      return
+      end
+
+
+
 *     ***********************************
 *     *                                 *
 *     *        cpsi_1get_TSgradient     *
diff --git a/src/nwpw/band/minimizer/GNUmakefile b/src/nwpw/band/minimizer/GNUmakefile
index 8edda7c3f46..60fcbf8a292 100644
--- a/src/nwpw/band/minimizer/GNUmakefile
+++ b/src/nwpw/band/minimizer/GNUmakefile
@@ -10,6 +10,7 @@
 				c_cgsd_excited.o \
 				c_cgminimize.o \
 				c_cgminimize2.o \
+				c_cgminimizeABC.o \
 				c_bfgsminimize.o \
 				c_bybminimize0.o \
 				c_bybminimize.o \
diff --git a/src/nwpw/band/minimizer/c_cgminimizeABC.F b/src/nwpw/band/minimizer/c_cgminimizeABC.F
new file mode 100644
index 00000000000..d4b58944f82
--- /dev/null
+++ b/src/nwpw/band/minimizer/c_cgminimizeABC.F
@@ -0,0 +1,286 @@
+*
+*     $Id$                       
+*
+
+*  ************************************************************
+*  *                MPI cgminimize ABC routine                *
+*  *               (Fletcher-Reeves' steps)                   *
+*  *                                                          *
+*  *  This is a developing band cg mimimization parallel code *
+*  *  wrtten for NWChem that uses a Stich linearized line     *
+*  *  search algorithm.                                       *
+*  *                                                          *
+*  ************************************************************
+  
+      subroutine c_cgminimizeABC(E,deltae,deltac,
+     >                           current_iteration,it_in)
+      implicit none
+      real*8     E(*)
+      real*8     deltae,deltac
+      integer    current_iteration
+      integer    it_in
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** local variables ****
+
+      real*8  deltat_min
+      parameter (deltat_min=1.0d-3)
+       
+      integer H0_tag,G0_tag,G1_tag,G2_tag
+      real*8  E0,dE0,Ermdr
+
+      real*8     sum0,sum1,scale,tole,tolc
+      real*8     ehartree,eorbit,exc,pxc,eion
+      real*8     Enew,Eold,Estart
+      common / c_cgsd_block / Enew,Eold,Estart
+
+      integer it
+      real*8 tmin,deltat
+      real*8 max_sigma,ehfx,phfx
+
+      integer ispin,ne(2)
+      integer neall,nfft3d,npack1,nbrill
+
+*     **** define pointers ****
+      integer Y,U,HY,HU
+
+*     **** external functions ****
+      logical  band_hfx
+      integer  cpsi_neq,control_version,cpsi_ispinq,cpsi_nbrillq
+      integer  cpsi_data_push_stack
+      real*8   control_tole,control_tolc
+      real*8   cpsi_geodesic_energy
+      real*8   cpsi_geodesic_denergy
+      real*8   c_rho_error
+      real*8   c_dng_1ehartree
+      real*8   cpsi_1ke
+      real*8   cpsi_1vl
+      real*8   cpsi_1vnl
+      real*8   cpsi_1vnlso
+      real*8   c_rho_1exc
+      real*8   c_rho_1pxc
+      real*8   ewald_e
+      real*8   cpsi_1eorbit
+      real*8   linesearch
+      external band_hfx
+      external cpsi_neq,control_version,cpsi_ispinq,cpsi_nbrillq
+      external cpsi_data_push_stack
+      external control_tole,control_tolc
+      external cpsi_geodesic_energy
+      external cpsi_geodesic_denergy
+      external c_rho_error
+      external c_dng_1ehartree
+      external cpsi_1ke
+      external cpsi_1vl
+      external cpsi_1vnl
+      external c_rho_1exc
+      external c_rho_1pxc
+      external ewald_e
+      external cpsi_1eorbit
+      external linesearch
+      real*8   ion_disp_energy
+      external ion_disp_energy
+      logical  ion_disp_on
+      external ion_disp_on
+
+      real*8   c_geodesic_ABC_energy,c_geodesic_ABC_denergy
+      external c_geodesic_ABC_energy,c_geodesic_ABC_denergy
+
+      integer  cpsi_iptr_psi,c_geodesic_get_U_tag
+      external cpsi_iptr_psi,c_geodesic_get_U_tag
+       
+  
+      call C3dB_nfft3d(1,nfft3d)
+      call Cram_max_npack(npack1)
+      ispin  = cpsi_ispinq()
+      ne(1)  = cpsi_neq(1)
+      ne(2)  = cpsi_neq(2)
+      neall  = ne(1)+ne(2)
+      nbrill = cpsi_nbrillq()
+
+      call c_geodesic_ABC_init()
+
+*     **** allocate H0, G0, G1, and G2 ****
+      H0_tag = cpsi_data_push_stack(nbrill,neall,2*npack1)
+      G0_tag = cpsi_data_push_stack(nbrill,neall,2*npack1)
+      G1_tag = cpsi_data_push_stack(nbrill,neall,2*npack1)
+      G2_tag = cpsi_data_push_stack(nbrill,neall,2*npack1)
+
+*     **** set ptrs ****
+      Y  = cpsi_iptr_psi(1)
+      U  = c_geodesic_get_U_tag()
+      HY = G0_tag
+      HU = G2_tag
+
+      Estart = Enew
+      Eold   = Enew
+
+*     ***** get the initial gradient and direction ****
+      call cpsi_1get_Tgradient(G1_tag,E0)
+      call cpsi_1get_remainder0(Ermdr)
+
+      call Pneb_ff_traceall_tag(0,0,G1_tag,G1_tag,sum1)
+
+      call BGrsm_ff_Copy_tag(G1_tag,H0_tag)
+
+
+*     ******************************************
+*     ****                                  ****
+*     **** Start of conjugate gradient loop ****
+*     ****                                  ****
+*     ******************************************
+
+      tole  = control_tole()
+      tolc  = control_tolc()
+      tmin  = deltat_min
+
+      do it=2,it_in
+
+*        **** initialize the geoedesic line data structure ****
+         call c_geodesic_start(H0_tag,max_sigma,dE0)
+
+*        **** Copy Hpsi_k to HY then ****
+*        **** generate Hpsi using psi_k=U and copy Hpsi_k to HU ****
+*        **** compute A,B,C, <S0|H|S0>, <U|H|S0> and <U|H|U> matrices ****
+         call c_geodesic_ABC_start(Ermdr,Y,U,HY,HU)
+
+*        ******* line search *********
+         if (tmin.gt.0.0d0) then
+            deltat = tmin
+         else
+            deltat = deltat_min
+         end if
+c         Enew = linesearch(0.0d0,E0,dE0,deltat,
+c     >                        cpsi_geodesic_energy,
+c     >                        cpsi_geodesic_denergy,
+c     >                        tole,tmin,deltae,1)
+         Enew = linesearch(0.0d0,E0,dE0,deltat,
+     >                        c_geodesic_ABC_energy,
+     >                        c_geodesic_ABC_denergy,
+     >                        tole,tmin,deltae,1)
+         call cpsi_geodesic_final(tmin)
+         call cpsi_2toelectron()
+         deltac = c_rho_error()
+
+*        **** exit loop early ****
+         if ((dabs(deltae).lt.tole).and.(deltac.lt.tolc)) 
+     >      go to 30
+     
+   
+
+*        **** transport the previous search directions ****
+         call cpsi_1geodesic_transport( tmin,H0_tag)
+
+*        **** make psi1 <--- psi2(tmin) ****
+         call cpsi_2to1()
+
+*        **** get the new gradient - also updates densities****
+         call cpsi_1get_Tgradient(G1_tag,E0)
+
+
+         sum0  = sum1
+
+         call Pneb_ff_traceall_tag(0,0,G1_tag,G1_tag,sum1)
+
+*        **** the new direction using Fletcher-Reeves ****
+         if ( (dabs(deltae).le.(1.0d-2)).and.
+     >        (tmin.gt.deltat_min)) then
+
+           if (sum0.gt.1.0d-15) then
+              scale = sum1/sum0
+           else
+              scale = 0.0d0
+           end if
+
+           call BGrsm_f_dscale_tag(scale,H0_tag)
+
+           call BGrsm_fff_sum_tag(G1_tag,H0_tag,H0_tag)
+
+*        **** the new direction using steepest-descent ****
+         else
+              call BGrsm_ff_Copy_tag(G1_tag,H0_tag)
+
+         end if
+
+      end do
+
+*     **** initialize the geoedesic line data structure ****
+      call c_geodesic_start(H0_tag,max_sigma,dE0)
+
+*     **** Copy Hpsi_k to HY then ****
+*     **** generate Hpsi using psi_k=U and copy Hpsi_k to HU ****
+*     **** compute A,B,C, <S0|H|S0>, <U|H|S0> and <U|H|U> matrices ****
+      call c_geodesic_ABC_start(Ermdr,Y,U,HY,HU)
+
+
+*     ******* line search *********
+      if (tmin.gt.0.0d0) then
+         deltat = tmin
+      else
+         deltat = deltat_min
+      end if
+
+c      Enew = linesearch(0.0d0,E0,dE0,deltat,
+c     >                        cpsi_geodesic_energy,
+c     >                        cpsi_geodesic_denergy,
+c     >                        tole,tmin,deltae,1)
+      Enew = linesearch(0.0d0,E0,dE0,deltat,
+     >                        c_geodesic_ABC_energy,
+     >                        c_geodesic_ABC_denergy,
+     >                        tole,tmin,deltae,1)
+
+      call cpsi_geodesic_final(tmin)
+      call cpsi_2toelectron()
+      deltac = c_rho_error()
+
+*     **** free memory ****
+  30  call cpsi_data_pop_stack(G2_tag)
+      call cpsi_data_pop_stack(G1_tag)
+      call cpsi_data_pop_stack(G0_tag)
+      call cpsi_data_pop_stack(H0_tag)
+
+      call c_geodesic_ABC_finalize()
+
+      call cpsi_2to1()
+      !call cpsi_1toelectron() 
+      call c_rho_2to1()
+      call c_dng_2to1()
+      call cpsi_check()
+
+      eion     = ewald_e()
+      eorbit   = cpsi_1eorbit()
+      ehartree = c_dng_1ehartree()
+      exc      = c_rho_1exc()
+      pxc      = c_rho_1pxc()
+
+      E(1)  = Enew + eion
+      E(2)  = eorbit
+      E(3)  = ehartree
+      E(4)  = exc
+      E(5)  = eion
+      E(6)  = cpsi_1ke()
+      E(7)  = cpsi_1vl()
+      E(8)  = cpsi_1vnl()
+      E(9)  = 2.0d0*ehartree
+      E(10) = pxc
+      E(11) = cpsi_1vnlso()  
+
+*     **** HFX terms ****
+      if (band_HFX()) then
+         call c_electron_HFX_energies(ehfx,phfx)
+         E(26) = ehfx
+         E(27) = phfx
+      end if
+
+*     **** Dispersion energy ****
+      if (ion_disp_on()) then
+         E(33) = ion_disp_energy()
+         E(1)  = E(1) + E(33)
+      end if
+
+      return
+      end
+ 
+
diff --git a/src/nwpw/band/minimizer/c_cgsd_energy.F b/src/nwpw/band/minimizer/c_cgsd_energy.F
index 6c59c1084d5..70de7cdbcc0 100644
--- a/src/nwpw/band/minimizer/c_cgsd_energy.F
+++ b/src/nwpw/band/minimizer/c_cgsd_energy.F
@@ -101,6 +101,8 @@ real*8 function c_cgsd_energy(newpsi)
          if (minimizer.eq.6) write(luout,1311)
          if (minimizer.eq.7) write(luout,1312)
          if (minimizer.eq.8) write(luout,1313)
+         if (minimizer.eq.9) write(luout,1314)
+         if (minimizer.eq.10) write(luout,1315)
          call util_flush(luout)
       end if
 
@@ -189,7 +191,9 @@ real*8 function c_cgsd_energy(newpsi)
          else if (minimizer.eq.8) then
            bfgscount = bfgscount + 1
            call c_bybminimize2(E,deltae,deltac,bfgscount,.false.,1)
-
+         else if (minimizer.eq.9) then
+           bfgscount = bfgscount + 1
+           call c_cgminimizeABC(E,deltae,deltac,bfgscount,it_in)
          end if
 
          if ((dabs(deltae).gt.dabs(deltae_old)).or.
@@ -384,6 +388,8 @@ real*8 function c_cgsd_energy(newpsi)
  1311 FORMAT(10X,'=== Projected bundled Grassmann lmbfgs iteration ===')
  1312 FORMAT(10X,'========= bundled Stiefel lmbfgs iteration =========')
  1313 FORMAT(10X,'============ scf minimization (density) ============')
+ 1314 FORMAT(10X,'==== bundled Grassmann cg (Stich ls.) iteration ====')
+ 1315 FORMAT(10X,'== bundled Grassmann lmbfgs (Stich ls.) iteration ==')
  1320 FORMAT(' number of electrons: spin up=',F11.5,'  down=',F11.5,A)
  1330 FORMAT(/' comparison between hamiltonian and lambda matrix')
  1340 FORMAT(I3,2I3,' H=',E16.7,', L=',E16.7,', H-L=',E16.7)
diff --git a/src/nwpw/nwpw_default.F b/src/nwpw/nwpw_default.F
index f151cdadaf2..e48eab0909a 100644
--- a/src/nwpw/nwpw_default.F
+++ b/src/nwpw/nwpw_default.F
@@ -14,10 +14,10 @@ subroutine nwpw_default(rtdb)
       integer ind               
       logical      value
       character*50 cell_name,zone_name,structure_name
-      character*50 input_wavefunction_filename
-      character*50 output_wavefunction_filename
-      character*50 input_ewavefunction_filename
-      character*50 output_ewavefunction_filename
+c      character*50 input_wavefunction_filename
+c      character*50 output_wavefunction_filename
+c      character*50 input_ewavefunction_filename
+c      character*50 output_ewavefunction_filename
 
       character*50 exchange_correlation
       double precision fake_mass,time_step,rcut
@@ -40,10 +40,10 @@ subroutine nwpw_default(rtdb)
       cell_name             = 'cell_default'
       zone_name             = 'zone_default'
       structure_name        = 'structure_default'
-      call util_file_prefix('movecs',input_wavefunction_filename)
-      call util_file_prefix('movecs',output_wavefunction_filename)
-      call util_file_prefix('emovecs',input_ewavefunction_filename)
-      call util_file_prefix('emovecs',output_ewavefunction_filename)
+c      call util_file_prefix('movecs',input_wavefunction_filename)
+c      call util_file_prefix('movecs',output_wavefunction_filename)
+c      call util_file_prefix('emovecs',input_ewavefunction_filename)
+c      call util_file_prefix('emovecs',output_ewavefunction_filename)
       exchange_correlation         = 'vosko'
       frac_coord                   = .false.
       mulliken                     = .false.
@@ -87,14 +87,14 @@ subroutine nwpw_default(rtdb)
 c     value = btdb_cput(rtdb,'cgsd:cell_name',1,cell_name(1:ind))
 c     value = btdb_cput(rtdb,'band:cell_name',1,cell_name(1:ind))
 
-      if (input_wavefunction_filename.eq.' ') 
-     >  call errquit(
-     >       'nwpw_default: nead an input wavefunction_filename', 0,
-     &       INPUT_ERR)
-      if (output_wavefunction_filename.eq.' ') 
-     >  call errquit(
-     >       'nwpw_default: nead an output wavefunction_filename', 0,
-     &       INPUT_ERR)
+c      if (input_wavefunction_filename.eq.' ') 
+c     >  call errquit(
+c     >       'nwpw_default: nead an input wavefunction_filename', 0,
+c     &       INPUT_ERR)
+c      if (output_wavefunction_filename.eq.' ') 
+c     >  call errquit(
+c     >       'nwpw_default: nead an output wavefunction_filename', 0,
+c     &       INPUT_ERR)
 
 
       ind = index(zone_name,' ') - 1
@@ -103,48 +103,48 @@ subroutine nwpw_default(rtdb)
       value = btdb_cput(rtdb,'band_structure:zone_name',1,
      >                  structure_name(1:ind))
 
-      ind = index(input_wavefunction_filename,' ') - 1
-      value = value.and.
-     >        btdb_cput(rtdb,'cgsd:input_wavefunction_filename',
-     >                    1,input_wavefunction_filename(1:ind))
-      value = value.and.
-     >        btdb_cput(rtdb,'band:input_wavefunction_filename',
-     >                    1,input_wavefunction_filename(1:ind))
-
-      ind = index(input_ewavefunction_filename,' ') - 1
-      value = value.and.
-     >        btdb_cput(rtdb,'cgsd:input_ewavefunction_filename',
-     >                    1,input_ewavefunction_filename(1:ind))
+c      ind = index(input_wavefunction_filename,' ') - 1
+c      value = value.and.
+c     >        btdb_cput(rtdb,'cgsd:input_wavefunction_filename',
+c     >                    1,input_wavefunction_filename(1:ind))
+c      value = value.and.
+c     >        btdb_cput(rtdb,'band:input_wavefunction_filename',
+c     >                    1,input_wavefunction_filename(1:ind))
+c
+c      ind = index(input_ewavefunction_filename,' ') - 1
+c      value = value.and.
+c     >        btdb_cput(rtdb,'cgsd:input_ewavefunction_filename',
+c     >                    1,input_ewavefunction_filename(1:ind))
 
 *     *********************************
 *     **** used by task_save_state ****
 *     *********************************
-      ind = index(input_wavefunction_filename,' ') - 1
-      value = value.and.
-     >        btdb_cput(rtdb,'pspw:input vectors',
-     >                    1,input_wavefunction_filename(1:ind))
-      value = value.and.
-     >        btdb_cput(rtdb,'band:input vectors',
-     >                    1,input_wavefunction_filename(1:ind))
-
-      ind = index(output_wavefunction_filename,' ') - 1
-      value = value.and.
-     >        btdb_cput(rtdb,'cgsd:output_wavefunction_filename',
-     >                    1,output_wavefunction_filename(1:ind))
-      value = value.and.
-     >        btdb_cput(rtdb,'band:output_wavefunction_filename',
-     >                    1,output_wavefunction_filename(1:ind))
-      value = value.and.
-     >        btdb_cput(rtdb,'pspw:output vectors',
-     >                    1,output_wavefunction_filename(1:ind))
-      value = value.and.
-     >        btdb_cput(rtdb,'band:output vectors',
-     >                    1,output_wavefunction_filename(1:ind))
-
-      ind = index(output_ewavefunction_filename,' ') - 1
-      value = value.and.
-     >        btdb_cput(rtdb,'cgsd:output_ewavefunction_filename',
-     >                    1,output_ewavefunction_filename(1:ind))
+c      ind = index(input_wavefunction_filename,' ') - 1
+c      value = value.and.
+c     >        btdb_cput(rtdb,'pspw:input vectors',
+c     >                    1,input_wavefunction_filename(1:ind))
+c      value = value.and.
+c     >        btdb_cput(rtdb,'band:input vectors',
+c     >                    1,input_wavefunction_filename(1:ind))
+c
+c      ind = index(output_wavefunction_filename,' ') - 1
+c      value = value.and.
+c     >        btdb_cput(rtdb,'cgsd:output_wavefunction_filename',
+c     >                    1,output_wavefunction_filename(1:ind))
+c      value = value.and.
+c     >        btdb_cput(rtdb,'band:output_wavefunction_filename',
+c     >                    1,output_wavefunction_filename(1:ind))
+c      value = value.and.
+c     >        btdb_cput(rtdb,'pspw:output vectors',
+c     >                    1,output_wavefunction_filename(1:ind))
+c      value = value.and.
+c     >        btdb_cput(rtdb,'band:output vectors',
+c     >                    1,output_wavefunction_filename(1:ind))
+c
+c      ind = index(output_ewavefunction_filename,' ') - 1
+c      value = value.and.
+c     >        btdb_cput(rtdb,'cgsd:output_ewavefunction_filename',
+c     >                    1,output_ewavefunction_filename(1:ind))
 
       value = value.and.
      >        btdb_put(rtdb,'cgsd:fractional_coordinates',mt_log,1,
diff --git a/src/nwpw/nwpw_input.F b/src/nwpw/nwpw_input.F
index 59ec09e3b7d..32885615107 100644
--- a/src/nwpw/nwpw_input.F
+++ b/src/nwpw/nwpw_input.F
@@ -23,7 +23,7 @@ subroutine nwpw_input(rtdb)
 c
       integer ind               ! Index of matched directive
       integer num_dirs          ! No. of known directives
-      parameter (num_dirs = 135)
+      parameter (num_dirs = 136)
       character*30 dirs(num_dirs)
       character*255 test
       data dirs / 'simulation_cell',
@@ -159,6 +159,7 @@ subroutine nwpw_input(rtdb)
      >            '1d-slab',
      >            '2d-hilbert',
      >            '2d-hcurve',
+     >            'single_precision_hfx',
      >            'end'/
 
       double precision kb
@@ -240,7 +241,7 @@ subroutine nwpw_input(rtdb)
      >       6700,6800,6900,7000,4250,7100,7200,7300,7400,7500,7600,
      >       7700,7800,7900,8000,8100,6650,8200,8300,8400,8500,8600,
      >       8700,8800,8900,9000,9010,9020,9030,1810,1811,1812,9040,
-     >       4501,4502,4503,
+     >       4501,4502,4503,4504,
      >       9999) ind
       call errquit('nwpw_input: unimplemented directive', ind,
      &       INPUT_ERR)
@@ -1049,6 +1050,15 @@ subroutine nwpw_input(rtdb)
      >       'nwpw_input: error writing to rtdb', 4503, RTDB_ERR)
       goto 10
 
+c
+c  single_precision_hfx
+c
+ 4504 value=rtdb_put(rtdb,'pspw:HFX_single_precision',mt_log,1,.true.)
+      if (.not.value)
+     >  call errquit(
+     >       'nwpw_input: error writing to rtdb', 4504, RTDB_ERR)
+      goto 10
+
 
 c
 c  CG minimizer
@@ -1057,6 +1067,7 @@ subroutine nwpw_input(rtdb)
  4601 if (.not.inp_a(zone_name)) goto 4602
        if (inp_compare(.false.,zone_name,'stiefel'))  nx=4
        if (inp_compare(.false.,zone_name,'grassman')) nx=1
+       if (inp_compare(.false.,zone_name,'stich'))    nx=9
       go to 4601
 
  4602 if (.not.rtdb_put(rtdb,'nwpw:minimizer',mt_int,1,nx))
@@ -1071,6 +1082,7 @@ subroutine nwpw_input(rtdb)
  4701 if (.not.inp_a(zone_name)) goto 4702
        if (inp_compare(.false.,zone_name,'stiefel'))  nx=7
        if (inp_compare(.false.,zone_name,'grassman')) nx=2
+       if (inp_compare(.false.,zone_name,'stich'))    nx=10
       go to 4701
 
  4702 if (.not.rtdb_put(rtdb,'nwpw:minimizer',mt_int,1,nx))
@@ -2250,7 +2262,7 @@ subroutine nwpw_input(rtdb)
       goto 10
 
 c
-c  born [dielc] on/off [r1 r2 r3...] 
+c  born [dielc] [relax] on/off [r1 r2 r3...] 
 c
  9010 n1 = 0
 
@@ -2260,7 +2272,19 @@ subroutine nwpw_input(rtdb)
       end if
 
       move = .true.
-      if (inp_a(zone_name)) move = nwpw_parse_boolean(zone_name,.true.)
+      if (inp_a(zone_name)) then
+         if (inp_compare(.false.,zone_name,'relax')) then
+            if (.not.rtdb_put(rtdb,'nwpw:born_relax',mt_log,1,move))
+     >         call errquit('nwpw_input: error writing to rtdb',
+     >                      9010,RTDB_ERR)
+            if (inp_a(zone_name)) then
+               move = nwpw_parse_boolean(zone_name,.true.)
+            end if
+         else
+            move = rtdb_delete(rtdb,'nwpw:born_relax')
+            move = nwpw_parse_boolean(zone_name,.true.)
+         end if
+      end if
 
       if (.not.rtdb_put(rtdb,'nwpw:born',mt_log,1,move))
      > call errquit('nwpw_input: error writing to rtdb',9010,RTDB_ERR)
diff --git a/src/nwpw/nwpw_vectors_input.F b/src/nwpw/nwpw_vectors_input.F
index 9722b69fd2c..0d5c32542ba 100644
--- a/src/nwpw/nwpw_vectors_input.F
+++ b/src/nwpw/nwpw_vectors_input.F
@@ -30,13 +30,14 @@ subroutine nwpw_vectors_input(rtdb, module)
 c     vectors output filename
 c     
       integer num_dirs, ind
-      parameter (num_dirs = 10)
+      parameter (num_dirs = 12)
       character*12 dirs(num_dirs)
       integer max_swap
       parameter (max_swap = 20)
       integer swap(max_swap), nswap, itest, mlen
       character*255 test, vectors_in, vectors_out
       character*255 vvectors_in, vvectors_out
+      character*255 evectors_in, evectors_out
       integer maxfrag
       parameter (maxfrag = 60)
       character*255 fragments(maxfrag)
@@ -45,7 +46,8 @@ subroutine nwpw_vectors_input(rtdb, module)
       character*50 swapname
       logical olock
       data dirs /'input', 'output', 'atomic', 'hcore', 'swap',
-     $     'project', 'lock', 'fragment','vinput','voutput'/
+     $     'project', 'lock', 'fragment','vinput','voutput',
+     $     'einput','eoutput'/
 c     
       nfrag = 0  
       vectors_in = ' '
@@ -54,6 +56,10 @@ subroutine nwpw_vectors_input(rtdb, module)
       vvectors_in = ' '
       vvectors_out = ' '
 
+      evectors_in = ' '
+      evectors_out = ' '
+
+
       olock = .false.
       mlen = inp_strlen(module)
 c     
@@ -69,7 +75,7 @@ subroutine nwpw_vectors_input(rtdb, module)
          goto 10
       endif
 c     
-      goto (100,200,300,400,500,600,700,800,900,1000,
+      goto (100,200,300,400,500,600,700,800,900,1000,1100,1200,
      >      9999) ind
       call errquit('nwpw_input: unimplemented directive', ind,
      &       INPUT_ERR)
@@ -194,6 +200,24 @@ subroutine nwpw_vectors_input(rtdb, module)
       vvectors_out = test
       goto 10
 
+c    
+c     einput filename
+c
+ 1100 if (.not. inp_a(test)) call errquit
+     $ ('nwpw_vectors_output:evectors input filename',0,INPUT_ERR)
+      if (evectors_in .ne. ' ')  goto 10000
+      evectors_in = test
+      goto 10
+c
+c     eoutput filename
+c
+ 1200 if (.not. inp_a(test)) call errquit
+     $ ('nwpw_vectors_output:evectors output filename',0,INPUT_ERR)
+      if (evectors_out .ne. ' ')  goto 10000
+      evectors_out = test
+      goto 10
+
+
 c     
  9999 continue
       if (vectors_in .ne. ' ') then
@@ -259,6 +283,26 @@ subroutine nwpw_vectors_input(rtdb, module)
      >     RTDB_ERR)
       endif
 
+      if (evectors_in .ne. ' ') then
+         test = ' '
+         write(test,'(a,'':'',a)') module(1:mlen),
+     >                             'input evectors'
+         if (.not. rtdb_cput(rtdb, test, 1, evectors_in))
+     >    call errquit
+     >     ('evectors_in: failed to store evectors_in',0,
+     >     RTDB_ERR)
+      endif
+      if (evectors_out .ne. ' ') then
+         test = ' '
+         write(test,'(a,'':'',a)') module(1:mlen),
+     >                             'output evectors'
+         if (.not. rtdb_cput(rtdb, test, 1, evectors_out))
+     >    call errquit
+     >     ('evectors_out: failed to store evectors_out',0,
+     >     RTDB_ERR)
+      endif
+
+
 c     
       return
 c     
diff --git a/src/nwpw/nwpwlib/D1dB/D1dB-mpi.F b/src/nwpw/nwpwlib/D1dB/D1dB-mpi.F
index 7cb2555592e..8f59f1f9a70 100644
--- a/src/nwpw/nwpwlib/D1dB/D1dB-mpi.F
+++ b/src/nwpw/nwpwlib/D1dB/D1dB-mpi.F
@@ -804,7 +804,7 @@ subroutine D1dB_Reduce_step(l,na,blocks0,
      >                    requests,reqcnt)
 
       call D1dB_WaitAll(requests,reqcnt)
-      call daxpy(rsize*n2ft3d,1.0d0,tmp,1,hpsi_rep(1,rindx),1)
+      call DAXPY_OMP(rsize*n2ft3d,1.0d0,tmp,1,hpsi_rep(1,rindx),1)
 
       return
       end
diff --git a/src/nwpw/nwpwlib/D1dB/D1dBs-mpi.F b/src/nwpw/nwpwlib/D1dB/D1dBs-mpi.F
new file mode 100644
index 00000000000..61cd01f4a15
--- /dev/null
+++ b/src/nwpw/nwpwlib/D1dB/D1dBs-mpi.F
@@ -0,0 +1,624 @@
+
+#define NBLOCKS 4
+
+
+*
+*     ***********************************
+*     *					*
+*     *	        D1dBs_SumAll		*	
+*     *					*
+*     ***********************************
+
+      subroutine D1dBs_SumAll(sum)
+c     implicit none
+      real  sum
+
+#include "D1dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#else
+#include "mpif.h"
+#endif
+
+
+      integer msglen,mpierr,np
+      real  sumall
+
+
+*     **** external functions ****
+      integer  Parallel2d_comm_j
+      external Parallel2d_comm_j
+    
+      call Parallel2d_np_j(np)
+      if (np.gt.1) then
+!$OMP MASTER
+#ifdef MPI4
+        stupid_msglen = 1
+        call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real,
+     >                     stupid_sum,stupid_comm_j,stupid_ierr)
+#else
+        msglen = 1
+        call MPI_Allreduce(sum,sumall,msglen,MPI_REAL,
+     >                      MPI_SUM,Parallel2d_comm_j(),mpierr)
+#endif
+        sum = sumall
+!$OMP END MASTER
+!$OMP BARRIER
+      end if
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *         D1dBs_MaxAll            *
+*     *                                 *
+*     ***********************************
+      subroutine D1dBs_MaxAll(sum)
+c     implicit none
+      real  sum
+
+#include "D1dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#else
+#include "mpif.h"
+#endif
+
+
+      integer msglen,mpierr,np
+      real  sumall
+
+*     **** external functions ****
+      integer  Parallel2d_comm_j
+      external Parallel2d_comm_j
+
+      call Parallel2d_np_j(np)
+      if (np.gt.1) then
+#ifdef MPI4
+        stupid_msglen = 1
+        call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real,
+     >                      stupid_max,stupid_comm_j,stupid_ierr)
+#else
+        msglen = 1
+        call MPI_Allreduce(sum,sumall,msglen,MPI_REAL,
+     >                      MPI_MAX,Parallel2d_comm_j(),mpierr)
+#endif
+        sum = sumall
+      end if
+
+      return
+      end
+
+
+
+
+
+*     ***********************************
+*     *					*
+*     *	       D1dBs_Vector_SumAll	*	
+*     *					*
+*     ***********************************
+
+      subroutine D1dBs_Vector_SumAll(n,sum)
+c     implicit none
+      integer n
+      real  sum(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "D1dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#else
+#include "mpif.h"
+#endif
+
+      logical value
+      integer msglen
+      integer sumall(2),np,mpierr
+      integer tid,nthr,nn,nnmod,istart
+
+*     **** external functions ****
+      integer  Parallel2d_comm_j
+      external Parallel2d_comm_j
+
+      call Parallel2d_np_j(np)
+      call nwpw_timing_start(2)
+      if (np.gt.1) then
+
+*     ***** allocate temporary space ****
+      value = BA_push_get(mt_real,n,'sumall',sumall(2),sumall(1))
+      if (.not. value) call errquit('out of stack memory',0, MA_ERR)
+
+!$OMP MASTER
+#ifdef MPI4
+      stupid_msglen = n
+      call MPI_Allreduce(sum,real_mb(sumall(1)),stupid_msglen,
+     >                stupid_real,
+     >                stupid_sum,stupid_comm_j,stupid_ierr)
+#else
+      msglen = n
+      call MPI_Allreduce(sum,real_mb(sumall(1)),msglen,
+     >                MPI_REAL,
+     >                MPI_SUM,Parallel2d_comm_j(),mpierr)
+#endif
+      call Parallel_shared_vector_scopy(.false.,n,
+     >                                  real_mb(sumall(1)),sum)
+!$OMP END MASTER
+!$OMP BARRIER
+
+      value = BA_pop_stack(sumall(2))
+
+      end if
+      call nwpw_timing_end(2)
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *      D1dBs_Brdcst_values        *
+*     *                                 *
+*     ***********************************
+
+      subroutine D1dBs_Brdcst_values(psend,nsize,sum)
+      implicit none
+      integer psend,nsize
+      real    sum(*)
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#else
+#include "mpif.h"
+#endif
+
+
+#ifdef MPI4
+      integer*4 tpsend
+      integer np
+
+      call Parallel2d_np_j(np)
+      if (np.gt.1) then
+!$OMP MASTER
+         stupid_msglen = nsize
+         tpsend        = psend
+         call MPI_Bcast(sum,stupid_msglen,stupid_real,
+     >                  tpsend,stupid_comm_j,stupid_ierr)
+!$OMP END MASTER
+!$OMP BARRIER
+      end if
+#else
+*     **** external functions ****
+      integer  Parallel2d_comm_j
+      external Parallel2d_comm_j
+
+      integer ierr,np
+
+      call Parallel2d_np_j(np)
+      if (np.gt.1) then
+!$OMP MASTER
+         call MPI_Bcast(sum,nsize,MPI_REAL,
+     >                  psend,Parallel2d_comm_j(),ierr)
+!$OMP END MASTER
+!$OMP BARRIER
+      end if
+#endif
+
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *         D1dBs_start_rot         *
+*     *                                 *
+*     ***********************************
+*
+* This routine start sends A buffer to proc_to = mod(taskid_j+j,np_j)
+* and receives W buffer from proc_from = mod(taskid_j-j+np_j,np_j)
+* where taskid_j and np_j is the taskid and number of processors for
+* the Parallel2d_comm_j communicator
+*
+      subroutine D1dBs_start_rot(j,
+     >                           A,W,lda,na,
+     >                           request)
+      implicit none
+      integer j
+      real     A(*),W(*)
+      integer lda,na(*)
+      integer request(*)
+
+#include "D1dB.fh"
+
+#include "mpif.h"
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** local variables ****
+      integer amsglen,wmsglen
+      integer proc_to,proc_from,msgtype,mpierr
+      integer taskid_j
+
+*     **** external functions ****
+      integer  Parallel2d_comm_j
+      external Parallel2d_comm_j
+
+      call Parallel2d_taskid_j(taskid_j)
+
+      proc_to   = mod(taskid_j+j,np_j)
+      proc_from = mod(taskid_j-j+np_j,np_j)
+      msgtype   = j
+      amsglen = lda*na(taskid_j+1)
+      wmsglen = lda*na(proc_from+1)
+
+#ifdef MPI4
+            if (wmsglen.gt.0) then
+               stupid_msglen = wmsglen
+               stupid_type   = msgtype
+               stupid_taskid = proc_from
+               call MPI_IRECV(W,
+     >                    stupid_msglen,stupid_real,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_comm_j,
+     >                    stupid_request,stupid_ierr)
+               request(1) = stupid_request
+               request(3) = 1
+            else
+               request(3) = 0
+            end if
+
+            if (amsglen.gt.0) then
+               stupid_msglen = amsglen
+               stupid_type   = msgtype
+               stupid_taskid = proc_to
+               call MPI_ISEND(A,
+     >                     stupid_msglen,stupid_real,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_comm_j,
+     >                     stupid_request,stupid_ierr)
+               request(2) = stupid_request
+               request(4) = 1
+            else
+               request(4) = 0
+            end if
+#else
+            if (wmsglen.gt.0) then
+               call MPI_IRECV(W,wmsglen,MPI_REAL,
+     >                    proc_from,
+     >                    msgtype,Parallel2d_comm_j(),
+     >                    request(1),mpierr)
+               request(3) = 1
+            else
+               request(3) = 0
+            end if
+            if (amsglen.gt.0) then
+               call MPI_ISEND(A,amsglen,MPI_REAL,
+     >                     proc_to,
+     >                     msgtype,Parallel2d_comm_j(),
+     >                     request(2),mpierr)
+               request(4) = 1
+            else
+               request(4) = 0
+            end if
+#endif
+
+      if ((request(3).eq.1).and.(request(4).eq.1)) then
+         request(3) = 1
+      else if (request(3).eq.1) then
+         request(3) = 2
+      else if (request(4).eq.1) then
+         request(3) = 3
+      else 
+         request(3) = 4
+      end if
+
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *         D1dBs_end_rot           *
+*     *                                 *
+*     ***********************************
+*
+*  This routine waits for the sends and receives to 
+* finish that were started with D1dBs_start_rot routine.
+* 
+      subroutine D1dBs_end_rot(request)
+      implicit none
+      integer request(*)
+
+*     **** wait for completion of mp_send, also do a sync ****
+      if (request(3).eq.1) then
+         call Parallel_mpiWaitAll(2,request)
+      else if (request(3).eq.2) then
+         call Parallel_mpiWaitAll(1,request)
+      else if (request(3).eq.3) then
+          call Parallel_mpiWaitAll(1,request(2))
+      endif
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *         D1dBs_isendrecv         *
+*     *                                 *
+*     ***********************************
+      subroutine D1dBs_isendrecv(pto,  ssize,sdata,
+     >                           pfrom,rsize,rdata,
+     >                           request,reqcnt)
+      implicit none
+      integer pto,ssize
+      real    sdata(*)
+      integer pfrom,rsize
+      real    rdata(*)
+      integer request(*)
+      integer reqcnt
+
+#include "D1dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#else
+#include "mpif.h"
+#endif
+
+*     **** local variables ****
+      integer msgtype,mpierr
+
+*     **** external functions ****
+      integer  Parallel2d_comm_j
+      external Parallel2d_comm_j
+
+
+      msgtype   = 7
+
+#ifdef MPI4
+            if (rsize.gt.0) then
+               stupid_msglen = rsize
+               stupid_type   = msgtype
+               stupid_taskid = pfrom
+               call MPI_IRECV(rdata,
+     >                    stupid_msglen,stupid_real,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_comm_j,
+     >                    stupid_request,stupid_ierr)
+               reqcnt          = reqcnt + 1
+               request(reqcnt) = stupid_request
+            end if
+
+            if (ssize.gt.0) then
+               stupid_msglen = ssize
+               stupid_type   = msgtype
+               stupid_taskid = pto
+               call MPI_ISEND(sdata,
+     >                     stupid_msglen,stupid_real,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_comm_j,
+     >                     stupid_request,stupid_ierr)
+               reqcnt          = reqcnt + 1
+               request(reqcnt) = stupid_request
+            end if
+#else
+            if (rsize.gt.0) then
+               reqcnt = reqcnt + 1
+               call MPI_IRECV(rdata,rsize,MPI_REAL,
+     >                    pfrom,
+     >                    msgtype,Parallel2d_comm_j(),
+     >                    request(reqcnt),mpierr)
+            end if
+            if (ssize.gt.0) then
+               reqcnt = reqcnt + 1
+               call MPI_ISEND(sdata,ssize,MPI_REAL,
+     >                     pto,
+     >                     msgtype,Parallel2d_comm_j(),
+     >                     request(reqcnt),mpierr)
+            end if
+#endif
+
+      return
+      end
+
+
+c     ****************************************
+c     *                                      *
+c     *          D1dBs_Brdcst_step           *
+c     *                                      *
+c     ****************************************
+c
+c  This routine performs step l of a butterfly Broadcast all algorithm. The step
+c  l spans from 0..(Level-1) where the number of levels is Level = Log(np_j)/Log(2).
+c
+c   Entry - l: Butterfly step 0...(Level-1)
+c           na: an array of length np_j containing the number of orbitals per taskid_j
+c           blocks0: number of blocks to send size=blocks0, 
+c                    the exceptions are:
+c                    if blocks0==0: the block size is size=2**l.
+c                    if blocks0==-1: block size is size=(np_j-2**Level)/2 + 1 for l==(Level-1),
+c                                    blocksize is size=2**l otherwise
+c           n2ft3d: leading size of psi_rep
+c           psi_rep: data array
+c   Exit -
+c           psi_rep: modified data array 
+c           requests,reqcnt: tags for asychronous message passing
+c
+      subroutine D1dBs_Brdcst_step(l,na,blocks0,
+     >                             n2ft3d,psi_rep,
+     >                             requests,reqcnt)
+      implicit none
+      integer l,na(*),blocks0
+      integer n2ft3d
+      real    psi_rep(n2ft3d,*)
+      integer requests(*),reqcnt
+
+*     *** local variables ***
+      integer taskid_j,np_j
+      integer i,pr,ps,shift,size,Level
+      integer pto,pfrom,rsize,ssize,rindx,sindx
+
+*     *** local variables ***
+      integer  Butter_levels
+      external Butter_levels
+
+      call Parallel2d_taskid_j(taskid_j)
+      call Parallel2d_np_j(np_j)
+
+cccc      Level = (log(dble(np_j))/log(2.0d0))
+      Level = Butter_levels(np_j)
+
+      shift = 2**l
+      pfrom = mod(taskid_j     +shift,np_j)
+      pto   = mod(taskid_j+np_j-shift,np_j)
+
+*     *** hfx exception ***
+      if (blocks0.lt.0) then
+         if (l.eq.(Level-1)) then
+            size = ((np_j-2**Level)/2) + 1
+         else
+            size =  shift
+         end if
+*     *** standard butterfly exception ***
+      elseif  (blocks0.eq.0) then
+         size = shift
+*     *** user blocksize ***
+      else
+         size = blocks0
+      end if
+
+*     *** determine message sizes ***
+      rsize = 0
+      ssize = 0
+      do i=0,(size-1)
+        pr = mod(pfrom    + i,np_j)
+        ps = mod(taskid_j + i,np_j)
+        rsize = rsize + na(pr+1)
+        ssize = ssize + na(ps+1)
+      end do
+
+*     *** determine message indexes ***
+      rindx = 1
+      do  i=0,(shift-1)
+        ps = mod(taskid_j + i,np_j)
+        rindx = rindx + na(ps+1)
+      end do
+      sindx = 1
+
+
+*     *** will be much more complicated for synchronous ***
+      reqcnt = 0
+      call D1dBs_isendrecv(pto,  ssize*n2ft3d,psi_rep(1,sindx),
+     >                     pfrom,rsize*n2ft3d,psi_rep(1,rindx),
+     >                     requests,reqcnt)
+      return
+      end
+
+
+c     ****************************************
+c     *                                      *
+c     *           D1dBs_Reduce_step          *
+c     *                                      *
+c     ****************************************
+c
+c  This routine performs step l of a butterfly Reduceall algorithm. The step
+c  l spans from 0..(Level-1) where the number of levels is Level = Log(np_j)/Log(2).
+c
+c   Entry - l: Butterfly step 0...(Level-1)
+c           na: an array of length np_j containing the number of orbitals per taskid_j
+c           blocks0: number of blocks to send size=blocks0, 
+c                    the exceptions are:
+c                    if blocks0==0: the block size is size=2**l.
+c                    if blocks0==-1: block size is size=(np_j-2**Level)/2 + 1 for l==(Level-1),
+c                                    blocksize is size=2**l otherwise
+c           n2ft3d: leading size of psi_rep
+c           hpsi_rep: data array
+c           tmp: tempory data array. Needs to be at least  n2ft3d*size
+c
+c   Exit - hpsi_rep: modified data array
+c          requests,reqcnt: tags for asychronous message passing
+c
+      subroutine D1dBs_Reduce_step(l,na,blocks0,
+     >                             n2ft3d,hpsi_rep,tmp)
+      implicit none
+      integer l,na(*),blocks0
+      integer n2ft3d
+      real    hpsi_rep(n2ft3d,*)
+      real    tmp(*)
+
+*     *** local variables ***
+      integer taskid_j,np_j
+      integer i,pr,ps,size,shift,Level,pfrom,pto
+      integer rsize,ssize,rindx,sindx
+      integer requests(10),reqcnt
+
+*     *** local variables ***
+      integer  Butter_levels
+      external Butter_levels
+
+      call Parallel2d_taskid_j(taskid_j)
+      call Parallel2d_np_j(np_j)
+
+cccccc      !Level = (log(dble(np_j))/log(2.0d0))
+      Level = Butter_levels(np_j)
+
+      shift = 2**l
+      pfrom = mod(taskid_j+np_j-shift,np_j)
+      pto   = mod(taskid_j     +shift,np_j)
+
+*     *** hfx exception ***
+      if (blocks0.lt.0) then
+         if (l.eq.(Level-1)) then
+            size = ((np_j-2**Level)/2) + 1
+         else
+            size =  shift
+         end if
+*     *** standard butterfly exception ***
+      elseif  (blocks0.eq.0) then
+         size = shift
+*     *** user blocksize ***
+      else
+         size = blocks0
+      end if
+
+*     *** determine message sizes ***
+      rsize = 0
+      ssize = 0
+      do i=0,(size-1)
+        pr = mod(taskid_j + i,np_j)
+        ps = mod(pto      + i,np_j)
+        rsize = rsize + na(pr+1)
+        ssize = ssize + na(ps+1)
+      end do
+
+*     *** determine message indexes ***
+      rindx = 1
+      sindx = 1
+      do i=0,(shift-1)
+         ps = mod(taskid_j  + i,np_j)
+         sindx = sindx + na(ps+1)
+      end do
+
+
+*     *** will be much more complicated for synchronous ***
+      reqcnt = 0
+      call D1dBs_isendrecv(pto,  ssize*n2ft3d,hpsi_rep(1,sindx),
+     >                     pfrom,rsize*n2ft3d,tmp,
+     >                    requests,reqcnt)
+
+      call D1dB_WaitAll(requests,reqcnt)
+      call SAXPY_OMP(rsize*n2ft3d,1.0d0,tmp,1,hpsi_rep(1,rindx),1)
+
+      return
+      end
+c $Id$
diff --git a/src/nwpw/nwpwlib/D1dB/Dne.F b/src/nwpw/nwpwlib/D1dB/Dne.F
index c98620c34af..e1f491eaca3 100644
--- a/src/nwpw/nwpwlib/D1dB/Dne.F
+++ b/src/nwpw/nwpwlib/D1dB/Dne.F
@@ -1998,8 +1998,11 @@ subroutine Dneall_m_diagonalize(mb,hml,eig,assending)
      >                 eig(shift1),
      >                 dbl_mb(tmp1(1)),2*ne(1)*ne(1),
      >                 ierr)
-            if(ierr.ne.0) 
-     >        call errquit('dneadiag: dsyev err.ne.0 ',ierr,0)
+            if (ierr.ne.0) then
+              call errquit(
+     > 'You may need to do make 64_to_32 and recompile. '
+     > //'dneadiag:dsyev err=',ierr,0)
+            end if
 !$OMP END MASTER
 !$OMP BARRIER
 
@@ -6842,7 +6845,7 @@ subroutine Dneall_mmtow_Cmplx(mb,Ar,Br,C)
       end
 
 
-
+        
 c     ****************************************
 c     *                                      *
 c     *        Dne_ffm_combo_sym_Multiply    *
@@ -7360,13 +7363,14 @@ subroutine Dneall_mne_diagonalize(mb,nein,hml,eig,assending)
             ms2 = ispin
             ishift1 = nein(1)
             ishift2 = nein(1)*ne(1)
-            call dcopy((nein(1)+nein(2)),0.0d0,0,eig,1)
+            call Parallel_shared_vector_zero(.true.,
+     >                            (nein(1)+nein(2)),eig)
          else
             ms1 = mb
             ms2 = mb
             ishift1 = 0
             ishift2 = 0
-            call dcopy(nein(mb),0.0d0,0,eig,1)
+            call Parallel_shared_vector_zero(.true.,nein(mb),eig)
          end if
 
          value = BA_push_get(mt_dbl,(2*nein(1)*nein(1)),
diff --git a/src/nwpw/nwpwlib/D1dB/GNUmakefile b/src/nwpw/nwpwlib/D1dB/GNUmakefile
index aae02e9c6fe..262bdf965f4 100644
--- a/src/nwpw/nwpwlib/D1dB/GNUmakefile
+++ b/src/nwpw/nwpwlib/D1dB/GNUmakefile
@@ -18,7 +18,7 @@ else
 endif
 
 ifeq ($(USE_MPIF),y)
-  OBJ_OPTIMIZE += D1dB-mpi.o
+  OBJ_OPTIMIZE += D1dB-mpi.o D1dBs-mpi.o
 else
   OBJ_OPTIMIZE += D1dB-tcgmsg.o
 endif
@@ -27,7 +27,7 @@ endif
 
       LIBRARY = libnwpwlib.a
 
-    USES_BLAS = D1dB-mpi.F Dne.F skew.F Dne_omp.F Dnex.F
+    USES_BLAS = D1dB-mpi.F D1dBs-mpi.F Dne.F skew.F Dne_omp.F Dnex.F
 
   LIB_DEFINES = 
 
diff --git a/src/nwpw/nwpwlib/D3dB/D3dB-mpi.F b/src/nwpw/nwpwlib/D3dB/D3dB-mpi.F
index 09edb7f23f7..f67e6684591 100644
--- a/src/nwpw/nwpwlib/D3dB/D3dB-mpi.F
+++ b/src/nwpw/nwpwlib/D3dB/D3dB-mpi.F
@@ -767,12 +767,10 @@ subroutine D3dB_t_transpose_ijk(nb,op,A,tmp1,tmp2)
 *     *         D3dB_SumAll             *
 *     *                                 *
 *     ***********************************
-
       subroutine D3dB_SumAll(sum)
 c     implicit none
       real*8  sum
 
-
 #ifdef MPI4
 #include "stupid_mpi4.fh"
 #else
@@ -802,7 +800,6 @@ subroutine D3dB_SumAll(sum)
 !$OMP END MASTER
 !$OMP BARRIER
       end if
-
       return
       end
 
@@ -910,7 +907,6 @@ subroutine D3dB_ISumAll(sum)
 *     *         D3dB_Vector_SumAll      *
 *     *                                 *
 *     ***********************************
-
       subroutine D3dB_Vector_SumAll(n,sum)
 c     implicit none
       integer n
@@ -935,7 +931,6 @@ subroutine D3dB_Vector_SumAll(n,sum)
       integer  Parallel2d_comm_i
       external Parallel2d_comm_i
 
-
       call Parallel2d_np_i(np)
       call nwpw_timing_start(2)
       if (np.gt.1) then
@@ -945,7 +940,6 @@ subroutine D3dB_Vector_SumAll(n,sum)
       if (.not. value) 
      > call errquit('D3dB_Vector_SumAll:out of stack',0, MA_ERR)
 
-
 !$OMP MASTER
 #ifdef MPI4
       stupid_msglen = n
@@ -958,13 +952,11 @@ subroutine D3dB_Vector_SumAll(n,sum)
      >                MPI_DOUBLE_PRECISION,
      >                MPI_SUM,Parallel2d_comm_i(),mpierr)
 #endif
-
       call dcopy(n,dbl_mb(sumall(1)),1,sum,1)
 !$OMP END MASTER
 !$OMP BARRIER
 
       value = BA_pop_stack(sumall(2))
-
       end if
       call nwpw_timing_end(2)
       return
@@ -1220,7 +1212,9 @@ subroutine D3dB_c_ptranspose1_jk(nbb,A,tmp1,tmp2)
       end
 
 
-
+    
+      
+      
 
       
 *     ***********************************
diff --git a/src/nwpw/nwpwlib/D3dB/D3dB-new.F b/src/nwpw/nwpwlib/D3dB/D3dB-new.F
index 1847f5b7001..a831ca09809 100644
--- a/src/nwpw/nwpwlib/D3dB/D3dB-new.F
+++ b/src/nwpw/nwpwlib/D3dB/D3dB-new.F
@@ -371,9 +371,12 @@ subroutine D3dB_end(nb)
 
       logical value
       integer i
+      logical  control_single_precision_on
+      external control_single_precision_on
 
       call D3dB_timereverse_end(nb)
       call D3dB_fft_end(nb)
+      if (control_single_precision_on()) call D3dBs_fft_end(nb)
 
       value=.true.
 
@@ -772,6 +775,8 @@ subroutine D3dB_Init(nb,nx_in,ny_in,nz_in,map_in)
       integer taskid,np
       integer  Parallel_threadid
       external Parallel_threadid
+      logical  control_single_precision_on
+      external control_single_precision_on
 
 
 
@@ -880,6 +885,7 @@ subroutine D3dB_Init(nb,nx_in,ny_in,nz_in,map_in)
 
       call D3dB_c_timereverse_init(nb)
       call D3dB_fft_init(nb)
+      if (control_single_precision_on()) call D3dBs_fft_init(nb)
       
       return
       end
@@ -1404,6 +1410,11 @@ subroutine D3dB_fft_end(nb)
       end
 
 
+
+
+
+
+
 c*     ***********************************
 c*     *                                 *
 c*     *         D3dB_n_fft_init         *
@@ -1889,6 +1900,7 @@ subroutine cshift1_fftb(nx,ny,nq,ne,A)
       return
       end 
 
+
       subroutine cshift1_fftb1(nx,A)
       implicit none
       integer nx
@@ -1900,6 +1912,7 @@ subroutine cshift1_fftb1(nx,A)
       return
       end
 
+
       subroutine zeroend_fftb1(nx,A)
       implicit none
       integer nx
@@ -5628,6 +5641,7 @@ subroutine D3dB_pfft_index2_copy(n,index,a,b)
       return
       end
 
+
       subroutine D3dB_pfft_index2_zero(n,index,a)
       implicit none
       integer n
@@ -5645,6 +5659,8 @@ subroutine D3dB_pfft_index2_zero(n,index,a)
       return
       end
 
+
+
       subroutine D3dB_pfft_index2_copy_conjg(n,index,a,b)
       implicit none
       integer n
diff --git a/src/nwpw/nwpwlib/D3dB/D3dB.fh b/src/nwpw/nwpwlib/D3dB/D3dB.fh
index 0cbb1c88097..0b92b326dd4 100644
--- a/src/nwpw/nwpwlib/D3dB/D3dB.fh
+++ b/src/nwpw/nwpwlib/D3dB/D3dB.fh
@@ -37,5 +37,6 @@
       parameter (nplans=20)
       integer   iforward,ibackward,iestimate
       integer*8 plans(nplans,NBLOCKS)
-      common /FFTW3_plans / plans,iforward,ibackward,iestimate
+      integer*8 splans(nplans,NBLOCKS)
+      common /FFTW3_plans / plans,splans,iforward,ibackward,iestimate
 #endif
diff --git a/src/nwpw/nwpwlib/D3dB/D3dB_pfft.F b/src/nwpw/nwpwlib/D3dB/D3dB_pfft.F
index e42585d2fa5..a87c227922c 100644
--- a/src/nwpw/nwpwlib/D3dB/D3dB_pfft.F
+++ b/src/nwpw/nwpwlib/D3dB/D3dB_pfft.F
@@ -51,8 +51,8 @@ subroutine D3dB_pfft_init()
       external control_pfft3_qsize
       external lattice_ggcut,lattice_wggcut,lattice_unitg
       external lattice_unitg_small
-      logical  lattice_has_small
-      external lattice_has_small
+      logical  lattice_has_small,control_single_precision_on
+      external lattice_has_small,control_single_precision_on
 
 
 
@@ -454,6 +454,8 @@ subroutine D3dB_pfft_init()
       end if
 
       call D3dB_pfft3_queue_init(control_pfft3_qsize())
+      if (control_single_precision_on())
+     >   call D3dBs_pfft3_queue_init(control_pfft3_qsize())
 
       return
       end
@@ -513,8 +515,8 @@ subroutine D3dB_pfft_end()
 
       logical value,has_small
       integer i
-      logical  lattice_has_small
-      external lattice_has_small
+      logical  lattice_has_small,control_single_precision_on
+      external lattice_has_small,control_single_precision_on
 
       has_small = lattice_has_small()
 
@@ -616,6 +618,9 @@ subroutine D3dB_pfft_end()
      > call errquit('D3dB_pfft_end:error freeing heap',0,MA_ERR)
 
       call D3dB_pfft3_queue_end()
+
+      if (control_single_precision_on())
+     >   call D3dBs_pfft3_queue_end()
       return
       end
 
diff --git a/src/nwpw/nwpwlib/D3dB/D3dBs-mpi.F b/src/nwpw/nwpwlib/D3dB/D3dBs-mpi.F
new file mode 100644
index 00000000000..acee78d0a7f
--- /dev/null
+++ b/src/nwpw/nwpwlib/D3dB/D3dBs-mpi.F
@@ -0,0 +1,5241 @@
+#define NBLOCKS 3
+
+
+*     ***********************************
+*     *					*
+*     *	   D3dBs_c_transpose_jk		*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_c_transpose_jk(nb,A,tmp1,tmp2)
+
+*****************************************************
+*                                                   *
+*      This routine performs the operation          *
+*               A(i,k,j) <- A(i,j,k)                * 
+*                                                   *
+*      np = the number of worker nodes              *
+*      proc#=0...(np-1)                             *
+*                                                   *
+*       this transpose uses more buffer space       *
+*       then transpose2                             *
+*****************************************************
+      implicit none
+      integer nb
+      complex  A(*)
+      complex  tmp1(*),tmp2(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+
+*     **** indexing variables ****
+c     integer iq_to_i1((NFFT1/2+1)*NFFT2*NSLABS)
+c     integer iq_to_i2((NFFT1/2+1)*NFFT2*NSLABS)
+c     integer i1_start(NFFT3+1)
+c     integer i2_start(NFFT3+1)
+      integer iq_to_i1(2,NBLOCKS)
+      integer iq_to_i2(2,NBLOCKS)
+      integer i1_start(2,NBLOCKS)
+      integer i2_start(2,NBLOCKS)
+      common / trans_blk / iq_to_i1,iq_to_i2,i1_start,i2_start
+
+
+
+*     **** local variables ***
+      logical value
+      integer i
+      integer proc_to,proc_from,it
+      integer msgtype,source
+      integer msglen
+      integer request(2),reqcnt
+      integer taskid,np
+      integer mpierr
+
+*     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+      
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+*     **** allocate memory ****
+      value = BA_push_get(mt_int,np,
+     >                     'request',request(2),request(1))
+      if (.not. value)
+     > call errquit('D3dBs_c_transpose_jk:out of stack',0,MA_ERR)
+
+
+*     **** pack A(i) array ****
+!$OMP DO
+      do i=1,nfft3d(nb) 
+         tmp1(int_mb(iq_to_i1(1,nb)+i-1)) = A(i)
+      end do
+!$OMP END DO
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(i2_start(1,nb)+2-1) - int_mb(i2_start(1,nb)+1-1)
+
+c      do i=1,msglen
+c         tmp2(int_mb(i2_start(1,nb)+1-1)+i-1) 
+c     > = tmp1(int_mb(i1_start(1,nb)+1-1)+i-1)
+c      end do
+      call Parallel_shared_vector_scopy(.false.,2*msglen,
+     >               tmp1(int_mb(i1_start(1,nb)+1-1)),
+     >               tmp2(int_mb(i2_start(1,nb)+1-1)))
+         
+
+*     **** receive packed array data ****
+      reqcnt = 0
+!$OMP MASTER
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np) 
+
+         msgtype = 9
+         source=proc_from
+         msglen = (int_mb(i2_start(1,nb)+it+2-1) 
+     >          -  int_mb(i2_start(1,nb)+it+1-1))
+         
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nb)+it+1-1)),
+     >                    stupid_msglen,stupid_scomplex,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr) 
+            int_mb(request(1)+reqcnt-1) = 0
+            int_mb(request(1)+reqcnt-1) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nb)+it+1-1)),
+     >                    msglen,MPI_COMPLEX,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    int_mb(request(1)+reqcnt-1),mpierr) 
+#endif
+         end if
+
+      end do
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np) 
+         msglen    = (int_mb(i1_start(1,nb)+it+2-1)
+     >              - int_mb(i1_start(1,nb)+it+1-1))
+         msgtype   = 9
+      
+         if (msglen.gt.0) then
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_SEND(tmp1(int_mb(i1_start(1,nb)+it+1-1)),
+     >                     stupid_msglen,stupid_scomplex,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,stupid_ierr)
+#else
+            call MPI_SEND(tmp1(int_mb(i1_start(1,nb)+it+1-1)),
+     >                     msglen,MPI_COMPLEX,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),mpierr)
+#endif
+         end if
+
+      end do
+
+   
+*     **** wait for completion of mp_send, also do a sync ****
+      if (np.gt.1) call Parallel_mpiWaitAll0(reqcnt,int_mb(request(1)))
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+*     **** unpack A(i) array ****
+!$OMP DO
+      do i=1,nfft3d(nb) !***(nx(nb)/2+1)*ny(nb)*nq(nb)
+         A(i) = tmp2(int_mb(iq_to_i2(1,nb)+i-1))
+      end do
+!$OMP END DO
+      
+
+      !*** deallocate memory ***
+      value =           BA_pop_stack(request(2))
+      if (.not. value)
+     > call errquit(' D3dBs_c_transpose_jk:popping stack',0,MA_ERR)
+
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *    D3dBs_c_timereverse          *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_c_timereverse(nb,A,tmp1,tmp2)
+
+*****************************************************
+*                                                   *
+*      This routine performs the operation          *
+*            A(i,j,k) <- conjugate(A(i,-j,-k))      *
+*                                                   *
+*      np = the number of worker nodes              *
+*      proc#=0...(np-1)                             *
+*                                                   *
+*****************************************************
+      implicit none
+      integer     nb
+      complex A(*)
+      complex tmp1(*)
+      complex tmp2(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+
+*     **** indexing variables ****
+c     integer iq_to_i1(2**NFFT2*NSLABS)
+c     integer iq_to_i2(2**NFFT2*NSLABS)
+c     integer i1_start(NFFT3+1)
+c     integer i2_start(NFFT3+1)
+      integer iq_to_i1(2,NBLOCKS)
+      integer iq_to_i2(2,NBLOCKS)
+      integer i1_start(2,NBLOCKS)
+      integer i2_start(2,NBLOCKS)
+      common / timereverse_blk / iq_to_i1,iq_to_i2,i1_start,i2_start
+
+
+*     **** local variables ***
+      logical value
+      integer it
+      integer source
+      integer msglen,msgtype
+      integer proc_from,proc_to
+      integer request(2),reqcnt
+      integer taskid,np
+      integer index1,index2
+      integer mpierr
+
+*     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+*     **** allocate memory ****
+      value = BA_push_get(mt_int,np,
+     >                     'request',request(2),request(1))
+      if (.not. value)
+     > call errquit(' D3dBs_c_timereverse:out of stack',0,MA_ERR)
+
+
+*     **** pack A(i) array ****
+#ifndef CRAY
+!DIR$ ivdep
+#endif
+!$OMP DO
+      do index1=int_mb(i1_start(1,nb)+1-1),
+     >         (int_mb(i1_start(1,nb)+np+1-1)-1)
+         tmp1(index1) = A(int_mb(iq_to_i1(1,nb)+index1-1))
+      end do
+!$OMP END DO
+
+*     **** it = 0, transpose data on same thread ****
+      msglen = int_mb(i2_start(1,nb)+2-1) - int_mb(i2_start(1,nb)+1-1)
+      call Parallel_shared_vector_scopy(.false.,2*msglen,
+     >                                 tmp1(int_mb(i1_start(1,nb))),
+     >                                 tmp2(int_mb(i2_start(1,nb))))
+
+
+*     **** receive packed array data ****
+      reqcnt = 0
+!$OMP MASTER
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np)
+
+         msgtype = 19
+         source=proc_from
+         msglen = (int_mb(i2_start(1,nb)+it+2-1)
+     >          -  int_mb(i2_start(1,nb)+it+1-1))
+
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nb)+it+1-1)),
+     >                    stupid_msglen,stupid_scomplex,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr)
+            int_mb(request(1)+reqcnt-1) = 0
+            int_mb(request(1)+reqcnt-1) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nb)+it+1-1)),
+     >                    msglen,MPI_COMPLEX,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    int_mb(request(1)+reqcnt-1),mpierr)
+#endif
+         end if
+
+      end do
+
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np)
+         msglen    = (int_mb(i1_start(1,nb)+it+2-1)
+     >              - int_mb(i1_start(1,nb)+it+1-1))
+         msgtype   = 19
+
+         if (msglen.gt.0) then
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_SEND(tmp1(int_mb(i1_start(1,nb)+it+1-1)),
+     >                     stupid_msglen,stupid_scomplex,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,stupid_ierr)
+#else
+            call MPI_SEND(tmp1(int_mb(i1_start(1,nb)+it+1-1)),
+     >                     msglen,MPI_COMPLEX,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),mpierr)
+#endif
+         end if
+
+      end do
+
+
+*     **** wait for completion of mp_send, also do a sync ****
+      if (np.gt.1) call Parallel_mpiWaitAll0(reqcnt,int_mb(request(1)))
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+*     **** unpack A(i) array ****
+#ifndef CRAY
+!DIR$ ivdep
+#endif
+!$OMP DO
+      do index2=int_mb(i2_start(1,nb)+1-1),
+     >         (int_mb(i2_start(1,nb)+np+1-1)-1)
+        A(int_mb(iq_to_i2(1,nb)+index2-1))=conjg(tmp2(index2))
+      end do
+!$OMP END DO
+
+
+      !*** deallocate memory ***
+      value =           BA_pop_stack(request(2))
+      if (.not. value)
+     > call errquit(' D3dBs_c_timereverse:popping stack',0,MA_ERR)
+
+
+      return
+      end
+
+
+
+
+
+
+
+*     ***********************************
+*     *					*
+*     *	   D3dBs_c_transpose_ijk	*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_c_transpose_ijk(nb,op,A,tmp1,tmp2)
+
+*****************************************************
+*                                                   *
+*      This routine performs the operation          *
+*               A(i,k,j) <- A(i,j,k)                * 
+*                                                   *
+*      np = the number of worker nodes              *
+*      proc#=0...(np-1)                             *
+*                                                   *
+*       this transpose uses more buffer space       *
+*       then transpose2                             *
+*****************************************************
+      implicit none
+      integer nb,op
+      complex A(*)
+      complex tmp1(*),tmp2(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "D3dB.fh"
+#include "mpif.h"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+
+*     **** indexing variables ****
+      integer h_iq_to_i1(2,6,NBLOCKS)
+      integer h_iq_to_i2(2,6,NBLOCKS)
+      integer h_i1_start(2,6,NBLOCKS)
+      integer h_i2_start(2,6,NBLOCKS)
+      common / trans_blk_ijk / h_iq_to_i1,
+     >                         h_iq_to_i2,
+     >                         h_i1_start,
+     >                         h_i2_start
+
+*     **** local variables ***
+      logical value
+      integer i,nnfft3d
+      integer proc_to,proc_from,it
+      integer msgtype,source
+      integer msglen
+      integer request(2),reqcnt
+      integer taskid,np
+      integer mpierr
+
+*     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+
+      integer offset,chunklen
+      integer tid,nthr
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
+     
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+*     **** allocate memory ****
+      value = BA_push_get(mt_int,np,
+     >                     'request',request(2),request(1))
+      if (.not.value) 
+     > call errquit(' D3dBs_c_transpose_ijk:out of stack',0,MA_ERR)
+
+
+*     **** pack A(i) array ****
+      if ((op.eq.1).or.(op.eq.5)) nnfft3d = (nx(nb)/2+1)*nq1(nb)
+      if ((op.eq.2).or.(op.eq.4)) nnfft3d = (ny(nb))    *nq2(nb)
+      if ((op.eq.3).or.(op.eq.6)) nnfft3d = (nz(nb))    *nq3(nb)
+#ifndef CRAY
+!DIR$ ivdep
+#endif
+
+      tid = Parallel_threadid()
+c      nthr = Parallel_nthreads()
+
+!$OMP DO
+      do i=1,nnfft3d
+        tmp1(int_mb(h_iq_to_i1(1,op,nb)+i-1)) = A(i)
+      end do
+!$OMP END DO
+
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(h_i2_start(1,op,nb)+2-1) 
+     >       - int_mb(h_i2_start(1,op,nb)+1-1)
+      call Parallel_shared_vector_scopy(.true.,2*msglen,
+     >                    tmp1(int_mb(h_i1_start(1,op,nb))),
+     >                    tmp2(int_mb(h_i2_start(1,op,nb))))
+         
+
+*     **** receive packed array data ****
+      reqcnt = 0
+!$OMP MASTER
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np) 
+
+         msgtype = 29
+         source=proc_from
+         msglen = (int_mb(h_i2_start(1,op,nb)+it+2-1) 
+     >          -  int_mb(h_i2_start(1,op,nb)+it+1-1))
+         
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)),
+     >                    stupid_msglen,stupid_scomplex,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr) 
+            int_mb(request(1)+reqcnt-1) = 0
+            int_mb(request(1)+reqcnt-1) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)),
+     >                    msglen,MPI_COMPLEX,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    int_mb(request(1)+reqcnt-1),mpierr) 
+#endif
+         end if
+
+      end do
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np) 
+         msglen    = (int_mb(h_i1_start(1,op,nb)+it+2-1)
+     >              - int_mb(h_i1_start(1,op,nb)+it+1-1))
+         msgtype   = 29
+      
+         if (msglen.gt.0) then
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)),
+     >                     stupid_msglen,stupid_scomplex,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,stupid_ierr)
+#else
+            call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)),
+     >                     msglen,MPI_COMPLEX,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),mpierr)
+#endif
+         end if
+
+      end do
+
+*     **** wait for completion of mp_send, also do a sync ****
+      if (np.gt.1) call Parallel_mpiWaitAll0(reqcnt,int_mb(request(1)))
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+*     **** unpack A(i) array ****
+      if ((op.eq.4).or.(op.eq.6)) nnfft3d = (nx(nb)/2+1)*nq1(nb)
+      if ((op.eq.1).or.(op.eq.3)) nnfft3d = (ny(nb))    *nq2(nb)
+      if ((op.eq.2).or.(op.eq.5)) nnfft3d = (nz(nb))    *nq3(nb)
+#ifndef CRAY
+!DIR$ ivdep
+#endif
+
+!$OMP DO
+      do i=1,nnfft3d
+         A(i) = tmp2(int_mb(h_iq_to_i2(1,op,nb)+i-1))
+      end do
+!$OMP END DO
+
+
+      !*** deallocate memory ***
+      value = BA_pop_stack(request(2))
+      if (.not.value) 
+     > call errquit(' D3dBs_c_transpose_ijk:popping stack',0,MA_ERR)
+
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *					*
+*     *	   D3dBs_t_transpose_ijk	*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_t_transpose_ijk(nb,op,A,tmp1,tmp2)
+
+*****************************************************
+*                                                   *
+*      This routine performs the operation          *
+*               A(i,k,j) <- A(i,j,k)                * 
+*                                                   *
+*      np = the number of worker nodes              *
+*      proc#=0...(np-1)
+*                                                   *
+*       this transpose uses more buffer space       *
+*       then transpose2                             *
+*****************************************************
+      implicit none
+      integer nb,op
+      real  A(*)
+      real  tmp1(*),tmp2(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+
+*     **** indexing variables ****
+      integer h_iq_to_i1(2,6,NBLOCKS)
+      integer h_iq_to_i2(2,6,NBLOCKS)
+      integer h_i1_start(2,6,NBLOCKS)
+      integer h_i2_start(2,6,NBLOCKS)
+      common / trans_blk_ijk / h_iq_to_i1,
+     >                         h_iq_to_i2,
+     >                         h_i1_start,
+     >                         h_i2_start
+
+
+
+*     **** local variables ***
+      logical value
+      integer i,nnfft3d
+      integer proc_to,proc_from,it
+      integer msgtype,source
+c     integer msglen,type,nbytes
+c     integer msgid
+      integer msglen
+c     integer status(MPI_STATUS_SIZE,512),request(512),reqcnt
+      integer request(2),reqcnt
+      integer taskid,np
+      integer mpierr
+
+*     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+      
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+
+*     **** allocate memory ****
+      value = BA_push_get(mt_int,np,
+     >                     'request',request(2),request(1))
+      if (.not. value)
+     > call errquit(' D3dBs_t_transpose_ijk:out of stack',0,MA_ERR)
+      
+
+*     **** pack A(i) array ****
+      if ((op.eq.1).or.(op.eq.5)) nnfft3d = (nx(nb)/2+1)*nq1(nb)
+      if ((op.eq.2).or.(op.eq.4)) nnfft3d = (ny(nb))    *nq2(nb)
+      if ((op.eq.3).or.(op.eq.6)) nnfft3d = (nz(nb))    *nq3(nb)
+#ifndef CRAY
+!DIR$ ivdep
+#endif
+      do i=1,nnfft3d
+         tmp1(int_mb(h_iq_to_i1(1,op,nb)+i-1)) = A(i)
+      end do
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(h_i2_start(1,op,nb)+2-1) 
+     >       - int_mb(h_i2_start(1,op,nb)+1-1)
+      call Parallel_shared_vector_scopy(.true.,msglen,
+     >                  tmp1(int_mb(h_i1_start(1,op,nb))),
+     >                  tmp2(int_mb(h_i2_start(1,op,nb))))
+         
+
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np) 
+
+         msgtype = 39
+         source=proc_from
+         msglen = (int_mb(h_i2_start(1,op,nb)+it+2-1) 
+     >          -  int_mb(h_i2_start(1,op,nb)+it+1-1))
+         
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)),
+     >                    stupid_msglen,stupid_real,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr) 
+            int_mb(request(1)+reqcnt-1) = 0
+            int_mb(request(1)+reqcnt-1) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nb)+it+1-1)),
+     >                    msglen,MPI_REAL,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    int_mb(request(1)+reqcnt-1),mpierr) 
+#endif
+         end if
+
+      end do
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np) 
+         msglen    = (int_mb(h_i1_start(1,op,nb)+it+2-1)
+     >              - int_mb(h_i1_start(1,op,nb)+it+1-1))
+         msgtype   = 39
+      
+         if (msglen.gt.0) then
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)),
+     >                     stupid_msglen,stupid_real,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,stupid_ierr)
+#else
+            call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nb)+it+1-1)),
+     >                     msglen,MPI_REAL,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),mpierr)
+#endif
+         end if
+
+      end do
+
+   
+*     **** wait for completion of mp_send, also do a sync ****
+      if (np.gt.1) call Parallel_mpiWaitAll(reqcnt,int_mb(request(1)))
+
+
+*     **** unpack A(i) array ****
+      if ((op.eq.4).or.(op.eq.6)) nnfft3d = (nx(nb)/2+1)*nq1(nb)
+      if ((op.eq.1).or.(op.eq.3)) nnfft3d = (ny(nb))    *nq2(nb)
+      if ((op.eq.2).or.(op.eq.5)) nnfft3d = (nz(nb))    *nq3(nb)
+#ifndef CRAY
+!DIR$ ivdep
+#endif
+      do i=1,nnfft3d
+         A(i) = tmp2(int_mb(h_iq_to_i2(1,op,nb)+i-1))
+      end do
+      
+
+      !*** deallocate memory ***
+      value =           BA_pop_stack(request(2))
+      if (.not. value)
+     > call errquit(' D3dBs_t_transpose_ijk:popping stack',0,MA_ERR)
+
+      return
+      end
+
+
+
+
+      
+*     ***********************************
+*     *					*
+*     *	   D3dBs_c_ptranspose1_jk	*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_c_ptranspose1_jk(nbb,A,tmp1,tmp2)
+
+*****************************************************
+*                                                   *
+*      This routine performs the operation          *
+*               A(i,k,j) <- A(i,j,k)                * 
+*                                                   *
+*      np = the number of worker nodes              *
+*      proc#=0...(np-1)
+*                                                   *
+*       this transpose uses more buffer space       *
+*       then transpose2                             *
+*****************************************************
+      implicit none
+      integer nbb
+      complex A(*)
+      complex tmp1(*),tmp2(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** indexing variables ****
+      integer iq_to_i1(2,0:3)
+      integer iq_to_i2(2,0:3)
+      integer iz_to_i2(2,0:3)
+      integer i1_start(2,0:3)
+      integer i2_start(2,0:3)
+      common / ptrans_blk1 / iq_to_i1,iq_to_i2,iz_to_i2,
+     >                       i1_start,i2_start
+
+
+*     **** local variables ***
+      logical value
+      integer proc_to,proc_from,it
+      integer msgtype,source
+c     integer msglen,type,nbytes
+c     integer msgid
+      integer msglen
+c     integer status(MPI_STATUS_SIZE,512),request(512),reqcnt
+      integer request(2),reqcnt
+      integer taskid,np
+      integer mpierr,n1,n2,id
+
+*     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+      
+      !id = 2*(nbb/2) + 1
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+*     **** allocate memory ****
+      value = BA_push_get(mt_int,np,
+     >                     'request',request(2),request(1))
+      if (.not. value)
+     > call errquit(' D3dBs_c_ptranspose1_jk:out of stack',0,MA_ERR)
+
+
+      n1 = int_mb(i1_start(1,nbb)+np) - 1
+      n2 = int_mb(i2_start(1,nbb)+np) - 1
+
+*     **** pack A(i) array ****
+       call D3dBs_pfft_index1_copy(n1,int_mb(iq_to_i1(1,nbb)),A,tmp1)
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(i2_start(1,nbb)+2-1) - int_mb(i2_start(1,nbb)+1-1)
+      call Parallel_shared_vector_scopy(.true.,2*msglen,
+     >           tmp1(int_mb(i1_start(1,nbb)+1-1)),
+     >           tmp2(int_mb(i2_start(1,nbb)+1-1)))
+         
+
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np) 
+
+         msgtype = 49
+         source=proc_from
+         msglen = (int_mb(i2_start(1,nbb)+it+2-1) 
+     >          -  int_mb(i2_start(1,nbb)+it+1-1))
+         
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nbb)+it+1-1)),
+     >                    stupid_msglen,stupid_scomplex,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr) 
+            int_mb(request(1)+reqcnt-1) = 0
+            int_mb(request(1)+reqcnt-1) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nbb)+it+1-1)),
+     >                    msglen,MPI_COMPLEX,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    int_mb(request(1)+reqcnt-1),mpierr) 
+#endif
+         end if
+
+      end do
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np) 
+         msglen    = (int_mb(i1_start(1,nbb)+it+2-1)
+     >              - int_mb(i1_start(1,nbb)+it+1-1))
+         msgtype   = 49
+      
+         if (msglen.gt.0) then
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_SEND(tmp1(int_mb(i1_start(1,nbb)+it+1-1)),
+     >                     stupid_msglen,stupid_scomplex,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,stupid_ierr)
+#else
+            call MPI_SEND(tmp1(int_mb(i1_start(1,nbb)+it+1-1)),
+     >                     msglen,MPI_COMPLEX,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),mpierr)
+#endif
+         end if
+
+      end do
+   
+*     **** wait for completion of mp_send, also do a sync ****
+      if (np.gt.1) call Parallel_mpiWaitAll(reqcnt,int_mb(request(1)))
+
+
+*     **** unpack A(i) array ****
+      call D3dBs_pfft_index2_copy(n2,int_mb(iq_to_i2(1,nbb)),tmp2,A)
+      call D3dBs_pfft_index2_zero(nfft3d(id)-n2,
+     >                           int_mb(iz_to_i2(1,nbb)),A)
+      
+
+      !*** deallocate memory ***
+      value =           BA_pop_stack(request(2))
+      if (.not. value)
+     > call errquit(' D3dBs_c_ptranspose1_jk:popping stack',0,MA_ERR)
+
+      return
+      end
+
+
+    
+      
+      
+
+      
+*     ***********************************
+*     *					*
+*     *	   D3dBs_c_ptranspose2_jk	*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_c_ptranspose2_jk(nbb,A,tmp1,tmp2)
+
+*****************************************************
+*                                                   *
+*      This routine performs the operation          *
+*               A(i,k,j) <- A(i,j,k)                * 
+*                                                   *
+*      np = the number of worker nodes              *
+*      proc#=0...(np-1)
+*                                                   *
+*       this transpose uses more buffer space       *
+*       then transpose2                             *
+*****************************************************
+      implicit none
+      integer nbb
+      complex  A(*)
+      complex  tmp1(*),tmp2(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+
+*     **** indexing variables ****
+      integer iq_to_i1(2,0:3)
+      integer iq_to_i2(2,0:3)
+      integer iz_to_i2(2,0:3)
+      integer i1_start(2,0:3)
+      integer i2_start(2,0:3)
+      common / ptrans_blk2 / iq_to_i1,iq_to_i2,iz_to_i2,
+     >                       i1_start,i2_start
+
+
+*     **** local variables ***
+      logical value
+      integer proc_to,proc_from,it
+      integer msgtype,source
+      integer msglen
+      integer request(2),reqcnt
+      integer taskid,np
+      integer mpierr,n1,n2,id
+
+c     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+      
+      !id = 2*(nbb/2)+1
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+*     **** allocate memory ****
+      value = BA_push_get(mt_int,np,
+     >                     'request',request(2),request(1))
+      if (.not. value)
+     > call errquit(' D3dBs_c_ptranspose2_jk:out of stack',0,MA_ERR)
+
+      n1 = int_mb(i1_start(1,nbb)+np) - 1
+      n2 = int_mb(i2_start(1,nbb)+np) - 1
+
+*     **** pack A(i) array ****
+       call D3dBs_pfft_index1_copy(n1,int_mb(iq_to_i1(1,nbb)),A,tmp1)
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(i2_start(1,nbb)+2-1) - int_mb(i2_start(1,nbb)+1-1)
+      call Parallel_shared_vector_scopy(.true.,2*msglen,
+     >           tmp1(int_mb(i1_start(1,nbb)+1-1)),
+     >           tmp2(int_mb(i2_start(1,nbb)+1-1)))
+         
+
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np) 
+
+         msgtype = 59
+         source=proc_from
+         msglen = (int_mb(i2_start(1,nbb)+it+2-1) 
+     >          -  int_mb(i2_start(1,nbb)+it+1-1))
+         
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nbb)+it+1-1)),
+     >                    stupid_msglen,stupid_scomplex,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr) 
+            int_mb(request(1)+reqcnt-1) = 0
+            int_mb(request(1)+reqcnt-1) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nbb)+it+1-1)),
+     >                    msglen,MPI_COMPLEX,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    int_mb(request(1)+reqcnt-1),mpierr) 
+#endif
+         end if
+
+      end do
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np) 
+         msglen    = (int_mb(i1_start(1,nbb)+it+2-1)
+     >              - int_mb(i1_start(1,nbb)+it+1-1))
+         msgtype   = 59
+      
+         if (msglen.gt.0) then
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_SEND(tmp1(int_mb(i1_start(1,nbb)+it+1-1)),
+     >                     stupid_msglen,stupid_scomplex,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,stupid_ierr)
+#else
+            call MPI_SEND(tmp1(int_mb(i1_start(1,nbb)+it+1-1)),
+     >                     msglen,MPI_COMPLEX,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),mpierr)
+#endif
+         end if
+
+      end do
+   
+*     **** wait for completion of mp_send, also do a sync ****
+      if (np.gt.1) call Parallel_mpiWaitAll(reqcnt,int_mb(request(1)))
+
+
+*     **** unpack A(i) array ****
+      call D3dBs_pfft_index2_copy(n2,int_mb(iq_to_i2(1,nbb)),tmp2,A)
+      call D3dBs_pfft_index2_zero(nfft3d(id)-n2,
+     >                           int_mb(iz_to_i2(1,nbb)),A)
+      
+
+      !*** deallocate memory ***
+      value =           BA_pop_stack(request(2))
+      if (.not. value)
+     > call errquit(' D3dBs_c_ptranspose2_jk:popping stack',0,MA_ERR)
+
+      return
+      end
+
+
+
+
+
+*     ***********************************
+*     *					*
+*     *	   D3dBs_c_ptranspose_ijk	*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_c_ptranspose_ijk(nbb,op,A,tmp1,tmp2)
+
+*****************************************************
+*                                                   *
+*      This routine performs the operation          *
+*               A(i,k,j) <- A(i,j,k)                * 
+*                                                   *
+*      np = the number of worker nodes              *
+*      proc#=0...(np-1)
+*                                                   *
+*       this transpose uses more buffer space       *
+*       then transpose2                             *
+*****************************************************
+      implicit none
+      integer nbb,op
+      complex  A(*)
+      complex  tmp1(*),tmp2(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+
+*     **** indexing variables ****
+      integer h_iq_to_i1(2,6,0:3)
+      integer h_iq_to_i2(2,6,0:3)
+      integer h_iz_to_i2(2,6,0:3)
+      integer h_iz_to_i2_count(6,0:3)
+      integer h_i1_start(2,6,0:3)
+      integer h_i2_start(2,6,0:3)
+      common / ptrans_blk_ijk / h_iq_to_i1,
+     >                         h_iq_to_i2,
+     >                         h_iz_to_i2,
+     >                         h_iz_to_i2_count,
+     >                         h_i1_start,
+     >                         h_i2_start
+
+
+
+*     **** local variables ***
+      logical value
+      integer n1,n2,n3
+      integer proc_to,proc_from,it
+      integer msgtype,source
+      integer msglen
+      integer request(2),reqcnt
+      integer taskid,np
+      integer mpierr
+
+c     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+      
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+*     **** allocate memory ****
+      value = BA_push_get(mt_int,np,
+     >                     'request',request(2),request(1))
+      if (.not. value) 
+     > call errquit(' D3dBs_c_ptranspose_ijk:out of stack',0,MA_ERR)
+
+
+      n1 = int_mb(h_i1_start(1,op,nbb)+np) - 1
+      n2 = int_mb(h_i2_start(1,op,nbb)+np) - 1
+      n3 = h_iz_to_i2_count(op,nbb)
+
+
+*     **** pack A(i) array ****
+      call D3dBs_pfft_index1_copy(n1,int_mb(h_iq_to_i1(1,op,nbb)),
+     >                                      A,tmp1)
+
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(h_i2_start(1,op,nbb)+2-1) 
+     >       - int_mb(h_i2_start(1,op,nbb)+1-1)
+      call Parallel_shared_vector_scopy(.true.,2*msglen,
+     >           tmp1(int_mb(h_i1_start(1,op,nbb))),
+     >           tmp2(int_mb(h_i2_start(1,op,nbb))))
+
+
+!$OMP MASTER
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np) 
+
+         msgtype = 69
+         source=proc_from
+         msglen = (int_mb(h_i2_start(1,op,nbb)+it+2-1) 
+     >          -  int_mb(h_i2_start(1,op,nbb)+it+1-1))
+         
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nbb)+it+1-1)),
+     >                    stupid_msglen,stupid_scomplex,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr) 
+            int_mb(request(1)+reqcnt-1) = 0
+            int_mb(request(1)+reqcnt-1) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nbb)+it+1-1)),
+     >                    msglen,MPI_COMPLEX,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    int_mb(request(1)+reqcnt-1),mpierr) 
+#endif
+         end if
+
+      end do
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np) 
+         msglen    = (int_mb(h_i1_start(1,op,nbb)+it+2-1)
+     >              - int_mb(h_i1_start(1,op,nbb)+it+1-1))
+         msgtype   = 69
+      
+         if (msglen.gt.0) then
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nbb)+it+1-1)),
+     >                     stupid_msglen,stupid_scomplex,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,stupid_ierr)
+#else
+            call MPI_SEND(tmp1(int_mb(h_i1_start(1,op,nbb)+it+1-1)),
+     >                     msglen,MPI_COMPLEX,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),mpierr)
+#endif
+         end if
+
+      end do
+
+   
+*     **** wait for completion of mp_send, also do a sync ****
+      if (np.gt.1) call Parallel_mpiWaitAll0(reqcnt,int_mb(request(1)))
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+*     **** unpack A(i) array ****
+      call D3dBs_pfft_index2_copy(n2,int_mb(h_iq_to_i2(1,op,nbb)),
+     >                            tmp2,A)
+      call D3dBs_pfft_index2_zero(n3,int_mb(h_iz_to_i2(1,op,nbb)),A)
+
+
+      !*** deallocate memory ***
+      value =           BA_pop_stack(request(2))
+      if (.not. value) 
+     > call errquit(' D3dBs_c_transpose_ijk:popping stack',0,MA_ERR)
+      
+      return
+      end
+
+
+
+
+*     ************************************
+*     *                                  *
+*     *      Balances_c_balance_start    *
+*     *                                  *
+*     ************************************
+
+      subroutine Balances_c_balance_start(nb,A,request,reqcnt,msgtype)
+      implicit none
+      integer nb
+      complex A(*)
+      integer request(*),reqcnt
+      integer msgtype
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "balance_common.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+
+*     **** local variables ****
+      integer j,np
+      integer pto,pfrom,msglen,indx,mpierr
+
+c     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+
+
+!$OMP MASTER
+      reqcnt = 0
+      if (log_mb(sender_list(1)+nb)) then
+         do j=1,int_mb(npacket_list(1)+nb)
+            pto    = int_mb(int_mb(proc_to_list(1)    +2*nb)+j-1)    
+            msglen = int_mb(int_mb(packet_size_list(1)+2*nb)+j-1)
+            indx   = int_mb(int_mb(indx_start_list(1) +2*nb)+j-1)
+c            msgtype=2
+c            send data....
+            if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(pto)
+            call MPI_ISEND(A(indx),
+     >                     stupid_msglen,stupid_scomplex,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,
+     >                     stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_ISEND(A(indx),
+     >                     msglen,MPI_COMPLEX,
+     >                     Parallel2d_convert_taskid_i(pto),
+     >                     msgtype,Parallel_comm_world(),
+     >                     request(reqcnt),mpierr)
+#endif
+            end if
+  
+
+         end do
+      end if
+
+      if (log_mb(receiver_list(1)+nb)) then
+         do j=1,int_mb(npacket_list(1)+nb)
+            pfrom  = int_mb(int_mb(proc_from_list(1)  +2*nb)+j-1)    
+            msglen = int_mb(int_mb(packet_size_list(1)+2*nb)+j-1)
+            indx   = int_mb(int_mb(indx_start_list(1) +2*nb)+j-1)
+c            msgtype=2
+c            recieve data....
+            if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(pfrom)
+            call MPI_IRECV(A(indx),
+     >                    stupid_msglen,stupid_scomplex,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_IRECV(A(indx),
+     >                    msglen,MPI_COMPLEX,
+     >                    Parallel2d_convert_taskid_i(pfrom),
+     >                    msgtype,Parallel_comm_world(),
+     >                    request(reqcnt),mpierr)
+#endif
+            end if
+
+         end do
+      end if
+!$OMP END MASTER
+
+      return
+      end
+
+
+
+
+*     ************************************
+*     *                                  *
+*     *       Balances_c_balance_end     *
+*     *                                  *
+*     ************************************
+
+      subroutine Balances_c_balance_end(nb,A,request,reqcnt)
+      implicit none
+      integer nb
+      complex A(*)
+      integer request(*),reqcnt
+
+*     **** local variables ***
+      logical value
+      integer np
+
+      call Parallel2d_np_i(np)
+      if (np.gt.1) call Parallel_mpiWaitAll(reqcnt,request)
+      return
+      end
+
+*     ************************************
+*     *                                  *
+*     *    Balances_c_unbalance_start    *
+*     *                                  *
+*     ************************************
+
+      subroutine Balances_c_unbalance_start(nb,A,request,reqcnt,msgtype)
+      implicit none
+      integer nb
+      complex A(*)
+      integer request(*),reqcnt
+      integer msgtype
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "balance_common.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** local variables ****
+      integer j,np
+      integer pto,pfrom,msglen,indx,mpierr
+
+c     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+
+
+!$OMP MASTER
+      reqcnt=0
+      if (log_mb(sender_list(1)+nb)) then
+         do j=1,int_mb(npacket_list(1)+nb)
+            pfrom  = int_mb(int_mb(proc_to_list(1)    +2*nb)+j-1)
+            msglen = int_mb(int_mb(packet_size_list(1)+2*nb)+j-1)
+            indx   = int_mb(int_mb(indx_start_list(1) +2*nb)+j-1)
+c            msgtype=2
+c            recieve data....
+            if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(pfrom)
+            call MPI_IRECV(A(indx),
+     >                    stupid_msglen,stupid_scomplex,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_IRECV(A(indx),
+     >                    msglen,MPI_COMPLEX,
+     >                    Parallel2d_convert_taskid_i(pfrom),
+     >                    msgtype,Parallel_comm_world(),
+     >                    request(reqcnt),mpierr)
+#endif
+            end if
+  
+         end do
+      end if
+
+      if (log_mb(receiver_list(1)+nb)) then
+         do j=1,int_mb(npacket_list(1)+nb)
+            pto    = int_mb(int_mb(proc_from_list(1)  +2*nb)+j-1)    
+            msglen = int_mb(int_mb(packet_size_list(1)+2*nb)+j-1)
+            indx   = int_mb(int_mb(indx_start_list(1) +2*nb)+j-1)
+c            msgtype=2
+c            send data....
+            if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(pto)
+            call MPI_ISEND(A(indx),
+     >                     stupid_msglen,stupid_scomplex,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,
+     >                     stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_ISEND(A(indx),
+     >                     msglen,MPI_COMPLEX,
+     >                     Parallel2d_convert_taskid_i(pto),
+     >                     msgtype,Parallel_comm_world(),
+     >                     request(reqcnt),mpierr)
+#endif
+
+            end if
+
+         end do
+      end if
+!$OMP END MASTER
+
+
+      return
+      end
+
+
+*     ************************************
+*     *                                  *
+*     *      Balances_c_unbalance_end    *
+*     *                                  *
+*     ************************************
+
+      subroutine Balances_c_unbalance_end(nb,A,request,reqcnt)
+      implicit none
+      integer nb
+      complex A(*)
+      integer request(*),reqcnt
+
+*     **** local variables ***
+      integer np
+
+      call Parallel2d_np_i(np)
+      if (np.gt.1) call Parallel_mpiWaitAll(reqcnt,request)
+      return
+      end
+
+
+
+
+      
+*     ***********************************
+*     *					*
+*     *	  D3dBs_c_ptranspose1_jk_start	*
+*     *					*
+*     ***********************************
+
+*                                           
+*      This routine performs the operation   
+*               A(i,k,j) <- A(i,j,k)          
+*                                              
+*      np = the number of worker nodes          
+*      proc#=0...(np-1)
+*                                                
+*       this transpose uses more buffer space     
+*       then transpose2                            
+*
+
+      subroutine D3dBs_c_ptranspose1_jk_start(nbb,A,tmp1,tmp2,
+     >                                       request,reqcnt,msgtype)
+      implicit none
+      integer nbb
+      complex  A(*)
+      complex  tmp1(*),tmp2(*)
+      integer request(*),reqcnt
+      integer msgtype
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+
+*     **** indexing variables ****
+      integer iq_to_i1(2,0:3)
+      integer iq_to_i2(2,0:3)
+      integer iz_to_i2(2,0:3)
+      integer i1_start(2,0:3)
+      integer i2_start(2,0:3)
+      common / ptrans_blk1 / iq_to_i1,iq_to_i2,iz_to_i2,
+     >                       i1_start,i2_start
+
+
+*     **** local variables ***
+      integer proc_to,proc_from,it
+      integer source
+      integer msglen
+      integer taskid,np
+      integer mpierr,n1
+
+c     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+      
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      n1 = int_mb(i1_start(1,nbb)+np) - 1
+
+*     **** pack A(i) array ****
+       call D3dBs_pfft_index1_copy(n1,int_mb(iq_to_i1(1,nbb)),A,tmp1)
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(i2_start(1,nbb)+2-1) - int_mb(i2_start(1,nbb)+1-1)
+      call Parallel_shared_vector_scopy(.true.,2*msglen,
+     >           tmp1(int_mb(i1_start(1,nbb)+1-1)),
+     >           tmp2(int_mb(i2_start(1,nbb)+1-1)))
+         
+
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np) 
+
+c         msgtype = 1
+c         type   = 1
+         source=proc_from
+         msglen = (int_mb(i2_start(1,nbb)+it+2-1) 
+     >          -  int_mb(i2_start(1,nbb)+it+1-1))
+         
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nbb)+it+1-1)),
+     >                    stupid_msglen,stupid_scomplex,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr) 
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nbb)+it+1-1)),
+     >                    msglen,MPI_COMPLEX,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    request(reqcnt),mpierr) 
+#endif
+         end if
+
+      end do
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np) 
+         msglen    = (int_mb(i1_start(1,nbb)+it+2-1)
+     >              - int_mb(i1_start(1,nbb)+it+1-1))
+c         msgtype   = 1
+      
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_ISEND(tmp1(int_mb(i1_start(1,nbb)+it+1-1)),
+     >                     stupid_msglen,stupid_scomplex,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,
+     >                     stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_ISEND(tmp1(int_mb(i1_start(1,nbb)+it+1-1)),
+     >                     msglen,MPI_COMPLEX,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),
+     >                     request(reqcnt),mpierr)
+#endif
+         end if
+
+      end do
+   
+
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	   D3dBs_c_ptranspose1_jk_end	*
+*     *					*
+*     ***********************************
+
+*                                           
+*      This routine performs the operation   
+*               A(i,k,j) <- A(i,j,k)          
+*                                              
+*      np = the number of worker nodes          
+*      proc#=0...(np-1)
+*                                                
+*       this transpose uses more buffer space     
+*       then transpose2                            
+*
+
+      subroutine D3dBs_c_ptranspose1_jk_end(nbb,A,tmp2,request,reqcnt)
+      implicit none
+      integer nbb
+      complex  A(*)
+      complex  tmp2(*)
+      integer     request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "D3dB.fh"
+
+
+*     **** indexing variables ****
+      integer iq_to_i1(2,0:3)
+      integer iq_to_i2(2,0:3)
+      integer iz_to_i2(2,0:3)
+      integer i1_start(2,0:3)
+      integer i2_start(2,0:3)
+      common / ptrans_blk1 / iq_to_i1,iq_to_i2,iz_to_i2,
+     >                       i1_start,i2_start
+
+*     **** local variables ***
+      integer np,n2,id
+
+      !id=2*(nbb/2)+1
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+      
+      call Parallel2d_np_i(np)
+      if (np.gt.1) call Parallel_mpiWaitAll(reqcnt,request)
+
+*     **** unpack A(i) array ****
+      n2 = int_mb(i2_start(1,nbb)+np) - 1
+      call D3dBs_pfft_index2_copy(n2,int_mb(iq_to_i2(1,nbb)),tmp2,A)
+      call D3dBs_pfft_index2_zero(nfft3d(id)-n2,
+     >                           int_mb(iz_to_i2(1,nbb)),A)
+      return
+      end
+
+
+
+
+
+      
+*     ***********************************
+*     *					*
+*     *	  D3dBs_c_ptranspose2_jk_start	*
+*     *					*
+*     ***********************************
+
+*                                           
+*      This routine performs the operation   
+*               A(i,k,j) <- A(i,j,k)          
+*                                              
+*      np = the number of worker nodes          
+*      proc#=0...(np-1)
+*                                                
+*       this transpose uses more buffer space     
+*       then transpose2                            
+*
+
+      subroutine D3dBs_c_ptranspose2_jk_start(nbb,A,tmp1,tmp2,
+     >                                       request,reqcnt,msgtype)
+      implicit none
+      integer nbb
+      complex  A(*)
+      complex  tmp1(*),tmp2(*)
+      integer request(*),reqcnt
+      integer msgtype
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** indexing variables ****
+      integer iq_to_i1(2,0:3)
+      integer iq_to_i2(2,0:3)
+      integer iz_to_i2(2,0:3)
+      integer i1_start(2,0:3)
+      integer i2_start(2,0:3)
+      common / ptrans_blk2 / iq_to_i1,iq_to_i2,iz_to_i2,
+     >                       i1_start,i2_start
+
+
+*     **** local variables ***
+      integer proc_to,proc_from,it
+      integer source
+      integer msglen
+      integer taskid,np
+      integer mpierr,n1
+
+c     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+      
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+
+      n1 = int_mb(i1_start(1,nbb)+np) - 1
+
+*     **** pack A(i) array ****
+       call D3dBs_pfft_index1_copy(n1,int_mb(iq_to_i1(1,nbb)),A,tmp1)
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(i2_start(1,nbb)+2-1) - int_mb(i2_start(1,nbb)+1-1)
+      call Parallel_shared_vector_scopy(.true.,2*msglen,
+     >           tmp1(int_mb(i1_start(1,nbb)+1-1)),
+     >           tmp2(int_mb(i2_start(1,nbb)+1-1)))
+         
+
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np) 
+
+c         msgtype = 1
+c         type   = 1
+         source=proc_from
+         msglen = (int_mb(i2_start(1,nbb)+it+2-1) 
+     >          -  int_mb(i2_start(1,nbb)+it+1-1))
+         
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nbb)+it+1-1)),
+     >                    stupid_msglen,stupid_scomplex,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nbb)+it+1-1)),
+     >                    msglen,MPI_COMPLEX,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    request(reqcnt),mpierr) 
+#endif
+         end if
+
+      end do
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np) 
+         msglen    = (int_mb(i1_start(1,nbb)+it+2-1)
+     >              - int_mb(i1_start(1,nbb)+it+1-1))
+c         msgtype   = 1
+      
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_ISEND(tmp1(int_mb(i1_start(1,nbb)+it+1-1)),
+     >                     stupid_msglen,stupid_scomplex,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,
+     >                     stupid_request,stupid_ierr)
+            request(reqcnt) = 0 
+            request(reqcnt) = stupid_request
+#else
+            call MPI_ISEND(tmp1(int_mb(i1_start(1,nbb)+it+1-1)),
+     >                     msglen,MPI_COMPLEX,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),
+     >                     request(reqcnt),mpierr)
+#endif
+         end if
+
+      end do
+   
+
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	   D3dBs_c_ptranspose2_jk_end	*
+*     *					*
+*     ***********************************
+
+*                                           
+*      This routine performs the operation   
+*               A(i,k,j) <- A(i,j,k)          
+*                                              
+*      np = the number of worker nodes          
+*      proc#=0...(np-1)
+*                                                
+*       this transpose uses more buffer space     
+*       then transpose2                            
+*
+
+      subroutine D3dBs_c_ptranspose2_jk_end(nbb,A,tmp2,request,reqcnt)
+
+      implicit none
+      integer nbb
+      complex  A(*)
+      complex  tmp2(*)
+      integer  request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "D3dB.fh"
+
+*     **** indexing variables ****
+      integer iq_to_i1(2,0:3)
+      integer iq_to_i2(2,0:3)
+      integer iz_to_i2(2,0:3)
+      integer i1_start(2,0:3)
+      integer i2_start(2,0:3)
+      common / ptrans_blk2 / iq_to_i1,iq_to_i2,iz_to_i2,
+     >                       i1_start,i2_start
+
+
+*     **** local variables ***
+      logical value
+      integer status(2),request2(2)
+      integer np,n2,id
+
+      !id=2*(nbb/2)+1      
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+      call Parallel2d_np_i(np)
+      if (np.gt.1) call Parallel_mpiWaitAll(reqcnt,request)
+
+*     **** unpack A(i) array ****
+      n2 = int_mb(i2_start(1,nbb)+np) - 1
+      call D3dBs_pfft_index2_copy(n2,int_mb(iq_to_i2(1,nbb)),tmp2,A)
+      call D3dBs_pfft_index2_zero(nfft3d(id)-n2,
+     >                           int_mb(iz_to_i2(1,nbb)),A)
+      return
+      end
+
+
+
+*     ***********************************
+*     *					*
+*     *	   D3dBs_c_ptranspose_ijk_start	*
+*     *					*
+*     ***********************************
+*                                                
+*      This routine performs the operation      
+*               A(i,k,j) <- A(i,j,k)           
+*                                             
+*      np = the number of worker nodes       
+*      proc#=0...(np-1)
+*                                           
+*       this transpose uses more buffer space 
+*       then transpose2                      
+*
+
+
+      subroutine D3dBs_c_ptranspose_ijk_start(nbb,op,A,tmp1,tmp2,
+     >                                       request,reqcnt,msgtype)
+
+      implicit none
+      integer nbb,op
+      complex A(*)
+      complex tmp1(*),tmp2(*)
+      integer request(*),reqcnt
+      integer msgtype
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+
+*     **** indexing variables ****
+      integer h_iq_to_i1(2,6,0:3)
+      integer h_iq_to_i2(2,6,0:3)
+      integer h_iz_to_i2(2,6,0:3)
+      integer h_iz_to_i2_count(6,0:3)
+      integer h_i1_start(2,6,0:3)
+      integer h_i2_start(2,6,0:3)
+      common / ptrans_blk_ijk / h_iq_to_i1,
+     >                         h_iq_to_i2,
+     >                         h_iz_to_i2,
+     >                         h_iz_to_i2_count,
+     >                         h_i1_start,
+     >                         h_i2_start
+
+
+*     **** local variables ***
+      integer n1
+      integer proc_to,proc_from,it
+      integer source
+      integer msglen
+      integer taskid,np
+      integer mpierr
+
+c     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+      
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+
+*     **** pack A(i) array ****
+      n1 = int_mb(h_i1_start(1,op,nbb)+np) - 1
+      call D3dBs_pfft_index1_copy(n1,int_mb(h_iq_to_i1(1,op,nbb)),
+     >                            A,tmp1)
+
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(h_i2_start(1,op,nbb)+2-1) 
+     >       - int_mb(h_i2_start(1,op,nbb)+1-1)
+      call Parallel_shared_vector_scopy(.false.,2*msglen,
+     >           tmp1(int_mb(h_i1_start(1,op,nbb))),
+     >           tmp2(int_mb(h_i2_start(1,op,nbb))))
+
+
+!$OMP MASTER
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np) 
+
+c         msgtype = 1
+c         type   = 1
+         source=proc_from
+         msglen = (int_mb(h_i2_start(1,op,nbb)+it+2-1) 
+     >          -  int_mb(h_i2_start(1,op,nbb)+it+1-1))
+         
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nbb)+it+1-1)),
+     >                    stupid_msglen,stupid_scomplex,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr) 
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(h_i2_start(1,op,nbb)+it+1-1)),
+     >                    msglen,MPI_COMPLEX,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    request(reqcnt),mpierr) 
+#endif
+         end if
+
+      end do
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np) 
+         msglen    = (int_mb(h_i1_start(1,op,nbb)+it+2-1)
+     >              - int_mb(h_i1_start(1,op,nbb)+it+1-1))
+c         msgtype   = 1
+      
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_ISEND(tmp1(int_mb(h_i1_start(1,op,nbb)+it+1-1)),
+     >                     stupid_msglen,stupid_scomplex,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,
+     >                     stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_ISEND(tmp1(int_mb(h_i1_start(1,op,nbb)+it+1-1)),
+     >                     msglen,MPI_COMPLEX,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),
+     >                     request(reqcnt),mpierr)
+#endif
+         end if
+
+      end do
+!$OMP END MASTER
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *					*
+*     *	   D3dBs_c_ptranspose_ijk_end	*
+*     *					*
+*     ***********************************
+*                                                  
+*      This routine performs the operation        
+*               A(i,k,j) <- A(i,j,k)             
+*                                               
+*      np = the number of worker nodes         
+*      proc#=0...(np-1)                       
+*                                            
+*       this transpose uses more buffer space 
+*       then transpose2                      
+*
+
+      subroutine D3dBs_c_ptranspose_ijk_end(nbb,op,A,tmp2,
+     >                                 request,reqcnt)
+      implicit none
+      integer nbb,op
+      complex A(*)
+      complex tmp2(*)
+      integer request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "D3dB.fh"
+
+*     **** indexing variables ****
+      integer h_iq_to_i1(2,6,0:3)
+      integer h_iq_to_i2(2,6,0:3)
+      integer h_iz_to_i2(2,6,0:3)
+      integer h_iz_to_i2_count(6,0:3)
+      integer h_i1_start(2,6,0:3)
+      integer h_i2_start(2,6,0:3)
+      common / ptrans_blk_ijk / h_iq_to_i1,
+     >                         h_iq_to_i2,
+     >                         h_iz_to_i2,
+     >                         h_iz_to_i2_count,
+     >                         h_i1_start,
+     >                         h_i2_start
+
+*     **** local variables ***
+      logical value
+      integer n2,n3,np
+      
+      call Parallel2d_np_i(np)
+
+      if (np.gt.1) call Parallel_mpiWaitAll(reqcnt,request)
+
+*     **** unpack A(i) array ****
+      n2 = int_mb(h_i2_start(1,op,nbb)+np) - 1
+      n3 = h_iz_to_i2_count(op,nbb)
+      call D3dBs_pfft_index2_copy(n2,int_mb(h_iq_to_i2(1,op,nbb)),
+     >                            tmp2,A)
+      call D3dBs_pfft_index2_zero(n3,int_mb(h_iz_to_i2(1,op,nbb)),A)
+
+      return
+      end
+
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *    D3dBs_c_timereverse_start    *
+*     *                                 *
+*     ***********************************
+*                                           
+*      This routine performs the operation   
+*            A(i,j,k) <- conjugate(A(i,-j,-k))
+*                                              
+*      np = the number of worker nodes          
+*      proc#=0...(np-1)                          
+*                                                 
+      subroutine D3dBs_c_timereverse_start(nb,A,tmp1,tmp2,
+     >                                     request,reqcnt,msgtype)
+      implicit none
+      integer     nb
+      complex  A(*)
+      complex  tmp1(*)
+      complex  tmp2(*)
+      integer  request(*),reqcnt
+      integer  msgtype
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** indexing variables ****
+c     integer iq_to_i1(2**NFFT2*NSLABS)
+c     integer iq_to_i2(2**NFFT2*NSLABS)
+c     integer i1_start(NFFT3+1)
+c     integer i2_start(NFFT3+1)
+      integer iq_to_i1(2,NBLOCKS)
+      integer iq_to_i2(2,NBLOCKS)
+      integer i1_start(2,NBLOCKS)
+      integer i2_start(2,NBLOCKS)
+      common / timereverse_blk / iq_to_i1,iq_to_i2,i1_start,i2_start
+
+
+*     **** local variables ***
+      integer i,n1
+      integer it
+      integer source
+      integer msglen
+      integer proc_from,proc_to
+      integer taskid,np
+      integer index1
+      integer mpierr
+
+c     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      n1 = int_mb(i1_start(1,nb)+np) - 1
+
+*     **** pack A(i) array ****
+c      do index1=int_mb(i1_start(1,nb)+1-1),
+c     >         (int_mb(i1_start(1,nb)+np+1-1)-1)
+c         tmp1(index1) = A(int_mb(iq_to_i1(1,nb)+index1-1))
+c      end do
+      call D3dBs_pfft_index1_copy(n1,int_mb(iq_to_i1(1,nb)),A,tmp1)
+
+*     **** it = 0, transpose data on same thread ****
+      msglen = int_mb(i2_start(1,nb)+2-1) - int_mb(i2_start(1,nb)+1-1)
+c      do i=1,msglen
+c         tmp2(int_mb(i2_start(1,nb)+1-1)+i-1)
+c     > = tmp1(int_mb(i1_start(1,nb)+1-1)+i-1)
+c      end do
+      call Parallel_shared_vector_scopy(.false.,2*msglen,
+     >                                 tmp1(int_mb(i1_start(1,nb))),
+     >                                 tmp2(int_mb(i2_start(1,nb))))
+
+
+!$OMP MASTER
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np)
+
+c         msgtype = 1
+c         type   = 1
+         source=proc_from
+         msglen = (int_mb(i2_start(1,nb)+it+2-1)
+     >          -  int_mb(i2_start(1,nb)+it+1-1))
+
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nb)+it+1-1)),
+     >                    stupid_msglen,stupid_scomplex,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(i2_start(1,nb)+it+1-1)),
+     >                    msglen,MPI_COMPLEX,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    request(reqcnt),mpierr)
+#endif
+         end if
+
+      end do
+
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np)
+         msglen    = (int_mb(i1_start(1,nb)+it+2-1)
+     >              - int_mb(i1_start(1,nb)+it+1-1))
+c         msgtype   = 1
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_ISEND(tmp1(int_mb(i1_start(1,nb)+it+1-1)),
+     >                     stupid_msglen,stupid_scomplex,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,
+     >                     stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_ISEND(tmp1(int_mb(i1_start(1,nb)+it+1-1)),
+     >                     msglen,MPI_COMPLEX,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),
+     >                     request(reqcnt),mpierr)
+#endif
+         end if
+
+      end do
+!$OMP END MASTER
+
+
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *    D3dBs_c_timereverse_end      *
+*     *                                 *
+*     ***********************************
+*                                           
+*      This routine performs the operation   
+*            A(i,j,k) <- conjugate(A(i,-j,-k))
+*                                              
+*      np = the number of worker nodes          
+*      proc#=0...(np-1)                          
+*                                                 
+      subroutine D3dBs_c_timereverse_end(nb,A,tmp1,tmp2,request,reqcnt)
+      implicit none
+      integer  nb
+      complex  A(*)
+      complex  tmp1(*)
+      complex  tmp2(*)
+      integer  request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "D3dB.fh"
+
+*     **** indexing variables ****
+      integer iq_to_i1(2,NBLOCKS)
+      integer iq_to_i2(2,NBLOCKS)
+      integer i1_start(2,NBLOCKS)
+      integer i2_start(2,NBLOCKS)
+      common / timereverse_blk / iq_to_i1,iq_to_i2,i1_start,i2_start
+
+
+*     **** local variables ***
+      logical value
+      integer np,n2
+      integer index2
+
+      call Parallel2d_np_i(np)
+      n2 = (int_mb(i2_start(1,nb)+np)-1)
+
+      if (np.gt.1) call Parallel_mpiWaitAll(reqcnt,request)
+
+
+!$OMP BARRIER
+
+      call D3dBs_pfft_index2_copy_conjg(n2,int_mb(iq_to_i2(1,nb)),
+     >                                  tmp2,A)
+      return
+      end
+
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *       D3dBs_r_1to3_Contract     *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_1to3_Contract(center,A,tmp1,tmp2)
+      implicit none
+      integer center(3)
+      real A(*)
+      real tmp1(*),tmp2(*)
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer indxbig,pbig,indxsmall,psmall,itmp
+      integer index1,index2,msgtype,msglen
+      integer k1,k2,k3,l1,l2,l3,i,j,k,il,jl,kl,it
+      integer nxh,nyh,nzh,nxh_small,nyh_small,nzh_small
+      integer pindex1(2),pindex2(2),ic1_start(2),ic2_start(2)
+      integer c_iq_to_i1(2),c_iq_to_i2(2)
+      integer reqcnt,request(2)
+      integer mpierr
+
+*     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+
+
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      !**** allocate temporary space from stack ****
+c     pindex1(np),pindex2(np),ic1_start(np+1),ic2_start(np+1)
+c     c_iq_to_i1(n2ft3d(1)),c_iq_to_i2(n2ft3d(1))
+      value = BA_push_get(mt_int,np,'request_1t3',request(2),request(1))
+      value = value.and.
+     >        BA_push_get(mt_int,np,'pindex1_1t3',pindex1(2),pindex1(1))
+      value = value.and.
+     >        BA_push_get(mt_int,np,'pindex2_1t3',pindex2(2),pindex2(1))
+      value = value.and.
+     >        BA_push_get(mt_int,np+1,'ic1_start_1t3',
+     >                    ic1_start(2),ic1_start(1))
+      value = value.and.
+     >        BA_push_get(mt_int,np+1,'ic2_start_1t3',
+     >                    ic2_start(2),ic2_start(1))
+      value = value.and.
+     >        BA_push_get(mt_int,n2ft3d(1),'c_iq_to_i1_1t3',
+     >                    c_iq_to_i1(2),c_iq_to_i1(1))
+      value = value.and.
+     >        BA_push_get(mt_int,n2ft3d(1),'c_iq_to_i2_1t3',
+     >                    c_iq_to_i2(2),c_iq_to_i2(1))
+      if (.not.value)
+     >   call errquit('D3dBs_r_1to3_sContract:out of stack',0,MA_ERR)
+
+
+      nxh = nx(1)/2
+      nyh = ny(1)/2
+      nzh = nz(1)/2
+
+      nxh_small = nx(3)/2
+      nyh_small = ny(3)/2
+      nzh_small = nz(3)/2
+
+!$OMP MASTER
+      do it=0,np-1
+         int_mb(pindex1(1)+it) = 0
+         int_mb(pindex2(1)+it) = 0
+      end do
+      do k3=-nzh_small,nzh_small-1
+         l3 = k3 + center(3)
+         if (l3.lt.(-nzh))  l3 = l3 + nz(1)
+         if (l3.gt.(nzh-1)) l3 = l3 - nz(1)
+         k  = k3 + nzh_small
+         kl = l3 + nzh
+
+         do k2=-nyh_small,nyh_small-1
+            l2 = k2 + center(2)
+            if (l2.lt.(-nyh))  l2 = l2 + ny(1)
+            if (l2.gt.(nyh-1)) l2 = l2 - ny(1)
+            j  = k2 + nyh_small
+            jl = l2 + nyh
+
+            do k1=-nxh_small,nxh_small-1
+               l1 = k1 + center(1)
+               if (l1.lt.(-nxh))  l1 = l1 + nx(1)
+               if (l1.gt.(nxh-1)) l1 = l1 - nx(1)
+               i  = k1 + nxh_small
+               il = l1 + nxh
+
+               call D3dB_ijktoindex2p(1,il+1,jl+1,kl+1,indxbig,pbig)
+               call D3dB_ijktoindex2p(3,i+1,j+1,k+1,indxsmall,psmall)
+
+*              **** packing scheme **** 
+               if (pbig.eq.taskid) then
+                  int_mb(pindex1(1)+psmall)=int_mb(pindex1(1)+psmall)+1
+               end if
+
+*              **** unpacking scheme **** 
+               if (psmall.eq.taskid) then
+                  int_mb(pindex2(1)+pbig) = int_mb(pindex2(1)+pbig)+1
+               end if
+
+            end do
+         end do
+      end do
+      index1 = 1
+      index2 = 1
+      do it=0,np-1
+         proc_to   = mod(taskid+it,np)
+         proc_from = mod(taskid-it+np,np)
+         int_mb(ic1_start(1)+it) = index1
+         int_mb(ic2_start(1)+it) = index2
+         index1 = index1 + int_mb(pindex1(1)+proc_to)
+         index2 = index2 + int_mb(pindex2(1)+proc_from)
+      end do
+      int_mb(ic1_start(1)+np) = index1
+      int_mb(ic2_start(1)+np) = index2
+
+      do it=0,np-1
+         int_mb(pindex1(1)+it) = 0
+         int_mb(pindex2(1)+it) = 0
+      end do
+      do k3=-nzh_small,nzh_small-1
+         l3 = k3 + center(3)
+         if (l3.lt.(-nzh))  l3 = l3 + nz(1)
+         if (l3.gt.(nzh-1)) l3 = l3 - nz(1)
+         k  = k3 + nzh_small
+         kl = l3 + nzh
+
+         do k2=-nyh_small,nyh_small-1
+            l2 = k2 + center(2)
+            if (l2.lt.(-nyh))  l2 = l2 + ny(1)
+            if (l2.gt.(nyh-1)) l2 = l2 - ny(1)
+            j  = k2 + nyh_small
+            jl = l2 + nyh
+
+            do k1=-nxh_small,nxh_small-1
+               l1 = k1 + center(1)
+               if (l1.lt.(-nxh))  l1 = l1 + nx(1)
+               if (l1.gt.(nxh-1)) l1 = l1 - nx(1)
+               i  = k1 + nxh_small
+               il = l1 + nxh
+
+               call D3dB_ijktoindex2p(1,il+1,jl+1,kl+1,indxbig,pbig)
+               call D3dB_ijktoindex2p(3,i+1,j+1,k+1,indxsmall,psmall)
+
+*              **** packing scheme **** 
+               if (pbig.eq.taskid) then
+                  itmp = int_mb(ic1_start(1)+psmall) 
+     >                 + int_mb(pindex1(1)+psmall)
+                  int_mb(c_iq_to_i1(1)+itmp-1) = indxbig
+                  int_mb(pindex1(1)+psmall)=int_mb(pindex1(1)+psmall)+1
+               end if
+
+*              **** unpacking scheme **** 
+               if (psmall.eq.taskid) then
+                  itmp = int_mb(ic2_start(1)+pbig) 
+     >                 + int_mb(pindex2(1)+pbig)
+                  int_mb(c_iq_to_i2(1)+itmp-1) = indxsmall
+                  int_mb(pindex2(1)+pbig) = int_mb(pindex2(1)+pbig)+1
+               end if
+
+            end do
+         end do
+      end do
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+*     **** pack A(i) array ****
+!$OMP DO
+      do i=1,index1-1
+         tmp1(i) = A(int_mb(c_iq_to_i1(1)+i-1)) 
+      end do
+!$OMP END DO
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(ic2_start(1)+2-1) - int_mb(ic2_start(1)+1-1)
+
+      call Parallel_shared_vector_scopy(.false.,msglen,
+     >               tmp1(int_mb(ic1_start(1)+1-1)),
+     >               tmp2(int_mb(ic2_start(1)+1-1)))
+
+!$OMP MASTER
+
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np)
+
+         msgtype = 93
+         source=proc_from
+         msglen = (int_mb(ic2_start(1)+it+2-1)
+     >          -  int_mb(ic2_start(1)+it+1-1))
+
+
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(ic2_start(1)+it+1-1)),
+     >                    stupid_msglen,stupid_real,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr)
+            int_mb(request(1)+reqcnt-1) = 0
+            int_mb(request(1)+reqcnt-1) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(ic2_start(1)+it+1-1)),
+     >                    msglen,MPI_REAL,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    int_mb(request(1)+reqcnt-1),mpierr)
+#endif
+         end if
+
+      end do
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np)
+         msglen    = (int_mb(ic1_start(1)+it+2-1)
+     >              - int_mb(ic1_start(1)+it+1-1))
+         msgtype   = 93
+
+         if (msglen.gt.0) then
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_SEND(tmp1(int_mb(ic1_start(1)+it+1-1)),
+     >                     stupid_msglen,stupid_real,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,stupid_ierr)
+#else
+            call MPI_SEND(tmp1(int_mb(ic1_start(1)+it+1-1)),
+     >                     msglen,MPI_REAL,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),mpierr)
+#endif
+         end if
+
+      end do
+
+
+*     **** wait for completion of mp_send, also do a sync ****
+      if (np.gt.1) call Parallel_mpiWaitAll0(reqcnt,int_mb(request(1)))
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+*     **** unpack B(i) array ****
+!$OMP DO
+      do i=1,index2-1
+         A(int_mb(c_iq_to_i2(1)+i-1)) = tmp2(i)
+      end do
+!$OMP END DO
+
+
+      !**** deallocate temporary space from stack ****
+      value =           BA_pop_stack(c_iq_to_i2(2))
+      value = value.and.BA_pop_stack(c_iq_to_i1(2))
+      value = value.and.BA_pop_stack(ic2_start(2))
+      value = value.and.BA_pop_stack(ic1_start(2))
+      value = value.and.BA_pop_stack(pindex2(2))
+      value = value.and.BA_pop_stack(pindex1(2))
+      value = value.and.BA_pop_stack(request(2))
+      if (.not.value)
+     >   call errquit('D3dBs_r_1to3_sContract:popping stack',0,MA_ERR)
+
+      return
+      end
+
+
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *       D3dBs_r_3to1_Expand       *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_3to1_Expand(center,A,tmp1,tmp2)
+      implicit none
+      integer center(3)
+      real A(*)
+      real tmp1(*),tmp2(*)
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer indxbig,pbig,indxsmall,psmall,itmp
+      integer index1,index2,msgtype,msglen
+      integer k1,k2,k3,l1,l2,l3,i,j,k,il,jl,kl,it
+      integer nxh,nyh,nzh,nxh_small,nyh_small,nzh_small
+      integer pindex1(2),pindex2(2),ic1_start(2),ic2_start(2)
+      integer c_iq_to_i1(2),c_iq_to_i2(2)
+      integer reqcnt,request(2)
+      integer mpierr
+
+*     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+
+
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      !**** allocate temporary space from stack ****
+      value = BA_push_get(mt_int,np,'request',request(2),request(1))
+      value = value.and.
+     >        BA_push_get(mt_int,np,'pindex1',pindex1(2),pindex1(1))
+      value = value.and.
+     >        BA_push_get(mt_int,np,'pindex2',pindex2(2),pindex2(1))
+      value = value.and.
+     >        BA_push_get(mt_int,np+1,'ic1_start',
+     >                    ic1_start(2),ic1_start(1))
+      value = value.and.
+     >        BA_push_get(mt_int,np+1,'ic2_start',
+     >                    ic2_start(2),ic2_start(1))
+      value = value.and.
+     >        BA_push_get(mt_int,n2ft3d(1),'c_iq_to_i1',
+     >                    c_iq_to_i1(2),c_iq_to_i1(1))
+      value = value.and.
+     >        BA_push_get(mt_int,n2ft3d(1),'c_iq_to_i2',
+     >                    c_iq_to_i2(2),c_iq_to_i2(1))
+      if (.not.value)
+     >   call errquit('D3dBs_r_3to1_sExpand:out of stack',0,MA_ERR)
+
+
+      nxh = nx(1)/2
+      nyh = ny(1)/2
+      nzh = nz(1)/2
+
+      nxh_small = nx(3)/2
+      nyh_small = ny(3)/2
+      nzh_small = nz(3)/2
+
+!$OMP MASTER
+      do it=0,np-1
+         int_mb(pindex1(1)+it) = 0
+         int_mb(pindex2(1)+it) = 0
+      end do
+      do k3=-nzh_small,nzh_small-1
+         l3 = k3 + center(3)
+         if (l3.lt.(-nzh))  l3 = l3 + nz(1)
+         if (l3.gt.(nzh-1)) l3 = l3 - nz(1)
+         k  = k3 + nzh_small
+         kl = l3 + nzh
+
+         do k2=-nyh_small,nyh_small-1
+            l2 = k2 + center(2)
+            if (l2.lt.(-nyh))  l2 = l2 + ny(1)
+            if (l2.gt.(nyh-1)) l2 = l2 - ny(1)
+            j  = k2 + nyh_small
+            jl = l2 + nyh
+
+            do k1=-nxh_small,nxh_small-1
+               l1 = k1 + center(1)
+               if (l1.lt.(-nxh))  l1 = l1 + nx(1)
+               if (l1.gt.(nxh-1)) l1 = l1 - nx(1)
+               i  = k1 + nxh_small
+               il = l1 + nxh
+
+               call D3dB_ijktoindex2p(1,il+1,jl+1,kl+1,indxbig,pbig)
+               call D3dB_ijktoindex2p(3,i+1,j+1,k+1,indxsmall,psmall)
+
+*              **** packing scheme **** 
+               if (psmall.eq.taskid) then
+                  int_mb(pindex1(1)+pbig) = int_mb(pindex1(1)+pbig)+1
+               end if
+
+*              **** unpacking scheme **** 
+               if (pbig.eq.taskid) then
+                  int_mb(pindex2(1)+psmall)=int_mb(pindex2(1)+psmall)+1
+               end if
+
+            end do
+         end do
+      end do
+      index1 = 1
+      index2 = 1
+      do it=0,np-1
+         proc_to   = mod(taskid+it,np)
+         proc_from = mod(taskid-it+np,np)
+         int_mb(ic1_start(1)+it) = index1
+         int_mb(ic2_start(1)+it) = index2
+         index1 = index1 + int_mb(pindex1(1)+proc_to)
+         index2 = index2 + int_mb(pindex2(1)+proc_from)
+      end do
+      int_mb(ic1_start(1)+np) = index1
+      int_mb(ic2_start(1)+np) = index2
+
+      do it=0,np-1
+         int_mb(pindex1(1)+it) = 0
+         int_mb(pindex2(1)+it) = 0
+      end do
+      do k3=-nzh_small,nzh_small-1
+         l3 = k3 + center(3)
+         if (l3.lt.(-nzh))  l3 = l3 + nz(1)
+         if (l3.gt.(nzh-1)) l3 = l3 - nz(1)
+         k  = k3 + nzh_small
+         kl = l3 + nzh
+
+         do k2=-nyh_small,nyh_small-1
+            l2 = k2 + center(2)
+            if (l2.lt.(-nyh))  l2 = l2 + ny(1)
+            if (l2.gt.(nyh-1)) l2 = l2 - ny(1)
+            j  = k2 + nyh_small
+            jl = l2 + nyh
+
+            do k1=-nxh_small,nxh_small-1
+               l1 = k1 + center(1)
+               if (l1.lt.(-nxh))  l1 = l1 + nx(1)
+               if (l1.gt.(nxh-1)) l1 = l1 - nx(1)
+               i  = k1 + nxh_small
+               il = l1 + nxh
+
+               call D3dB_ijktoindex2p(1,il+1,jl+1,kl+1,indxbig,pbig)
+               call D3dB_ijktoindex2p(3,i+1,j+1,k+1,indxsmall,psmall)
+
+*              **** packing scheme **** 
+               if (psmall.eq.taskid) then
+                  itmp = int_mb(ic1_start(1)+pbig) 
+     >                 + int_mb(pindex1(1)+pbig)
+                  int_mb(c_iq_to_i1(1)+itmp-1) = indxsmall
+                  int_mb(pindex1(1)+pbig) = int_mb(pindex1(1)+pbig)+1
+               end if
+
+*              **** unpacking scheme **** 
+               if (pbig.eq.taskid) then
+                  itmp = int_mb(ic2_start(1)+psmall) 
+     >                 + int_mb(pindex2(1)+psmall)
+                  int_mb(c_iq_to_i2(1)+itmp-1) = indxbig
+                  int_mb(pindex2(1)+psmall)=int_mb(pindex2(1)+psmall)+1
+               end if
+
+
+            end do
+         end do
+      end do
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+*     **** pack A(i) array ****
+!$OMP DO
+      do i=1,index1-1
+         tmp1(i) = A(int_mb(c_iq_to_i1(1)+i-1)) 
+      end do
+!$OMP END DO
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(ic2_start(1)+2-1) - int_mb(ic2_start(1)+1-1)
+
+      call Parallel_shared_vector_scopy(.false.,msglen,
+     >               tmp1(int_mb(ic1_start(1)+1-1)),
+     >               tmp2(int_mb(ic2_start(1)+1-1)))
+
+      call Parallel_shared_vector_szero(.false.,n2ft3d(1),A)
+
+!$OMP MASTER
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np)
+
+         msgtype = 94
+         source=proc_from
+         msglen = (int_mb(ic2_start(1)+it+2-1)
+     >          -  int_mb(ic2_start(1)+it+1-1))
+
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(ic2_start(1)+it+1-1)),
+     >                    stupid_msglen,stupid_real,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr)
+            int_mb(request(1)+reqcnt-1) = 0
+            int_mb(request(1)+reqcnt-1) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(ic2_start(1)+it+1-1)),
+     >                    msglen,MPI_REAL,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    int_mb(request(1)+reqcnt-1),mpierr)
+#endif
+         end if
+
+      end do
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np)
+         msglen    = (int_mb(ic1_start(1)+it+2-1)
+     >              - int_mb(ic1_start(1)+it+1-1))
+         msgtype   = 94
+
+         if (msglen.gt.0) then
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_SEND(tmp1(int_mb(ic1_start(1)+it+1-1)),
+     >                     stupid_msglen,stupid_real,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,stupid_ierr)
+#else
+            call MPI_SEND(tmp1(int_mb(ic1_start(1)+it+1-1)),
+     >                     msglen,MPI_REAL,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),mpierr)
+#endif
+         end if
+
+      end do
+
+
+*     **** wait for completion of mp_send, also do a sync ****
+      if (np.gt.1) call Parallel_mpiWaitAll0(reqcnt,int_mb(request(1)))
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+*     **** unpack B(i) array ****
+!$OMP DO
+      do i=1,index2-1
+         A(int_mb(c_iq_to_i2(1)+i-1)) = tmp2(i)
+      end do
+!$OMP END DO
+
+
+      !**** deallocate temporary space from stack ****
+      value =           BA_pop_stack(c_iq_to_i2(2))
+      value = value.and.BA_pop_stack(c_iq_to_i1(2))
+      value = value.and.BA_pop_stack(ic2_start(2))
+      value = value.and.BA_pop_stack(ic1_start(2))
+      value = value.and.BA_pop_stack(pindex2(2))
+      value = value.and.BA_pop_stack(pindex1(2))
+      value = value.and.BA_pop_stack(request(2))
+      if (.not.value)
+     >   call errquit('D3dBs_r_3to1_sExpand:popping stack',0,MA_ERR)
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *   D3dBs_r_1to3_Contract_start3  *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_1to3_Contract_start3(center,A,tmp1,
+     >                                      request,reqcnt)
+      implicit none
+      integer center(3)
+      real A(*)
+      real tmp1(*)
+      integer request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** r_1to3_block common block ****
+      integer maxq_1t3
+      parameter (maxq_1t3=6)
+      integer qhead0_1t3,qhead1_1t3,qlast_1t3
+      integer i1_start_1t3(2),i2_start_1t3(2)
+      integer c_iq_to_i1_1t3(2),c_iq_to_i2_1t3(2)
+      integer index2_1t3(2)
+      common /r_1to3_block/ i1_start_1t3,i2_start_1t3,
+     >                      c_iq_to_i1_1t3,c_iq_to_i2_1t3,
+     >                      index2_1t3,
+     >                      qhead0_1t3,qhead1_1t3,qlast_1t3
+
+*     **** igrid_r_block common block ****
+      integer igrid_big(2),igrid_small(2),small(2),pindex1(2),pindex2(2)
+      common /igrid_r_block/ igrid_big,igrid_small,small,pindex1,pindex2
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer indxbig,pbig,indxsmall,psmall,itmp
+      integer index1,index2,msgtype,msglen
+      integer ismall,jsmall,ksmall,lsmall,ibig,jbig,kbig,lbig
+      integer it,i,it2
+      integer nxh,nyh,nzh,nxh_small,nyh_small,nzh_small
+      integer small_count
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2
+c      integer nthr,thr
+
+      call nwpw_timing_start(55)
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+c      call Parallel_nthreads(nthr)
+c      call Parallel_threadid(thr)
+
+
+      shift1 = qlast_1t3*(np+1)
+      shift2 = qlast_1t3*n2ft3d(1)
+      i1_start = i1_start_1t3(1) + shift1
+      i2_start = i2_start_1t3(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_1t3(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_1t3(1) + shift2
+
+
+      nxh = nx(1)/2
+      nyh = ny(1)/2
+      nzh = nz(1)/2
+
+      nxh_small = nx(3)/2
+      nyh_small = ny(3)/2
+      nzh_small = nz(3)/2
+
+!$OMP MASTER
+      do it=0,np-1
+         int_mb(pindex1(1)+it) = 0
+         int_mb(pindex2(1)+it) = 0
+      end do
+
+      !*** count number of sends ****
+      small_count = 0
+      do i=1,n2ft3d(1)
+         ibig = int_mb(igrid_big(1)+4*(i-1))
+         jbig = int_mb(igrid_big(1)+4*(i-1)+1)
+         kbig = int_mb(igrid_big(1)+4*(i-1)+2)
+         lbig = int_mb(igrid_big(1)+4*(i-1)+3)
+         if (lbig.gt.0) then
+
+            ismall = ibig-center(1)
+            if (ismall.gt.(nxh-1)) ismall = ismall - nx(1)
+            if (ismall.lt.(-nxh))  ismall = ismall + nx(1)
+
+            jsmall = jbig-center(2)
+            if (jsmall.gt.(nyh-1)) jsmall = jsmall - ny(1)
+            if (jsmall.lt.(-nyh))  jsmall = jsmall + ny(1)
+
+            ksmall = kbig-center(3)
+            if (ksmall.gt.(nzh-1)) ksmall = ksmall - nz(1)
+            if (ksmall.lt.(-nzh))  ksmall = ksmall + nz(1)
+
+            if ((ismall.gt.(-nxh_small-1)).and.
+     >          (ismall.lt.nxh_small).and.
+     >          (jsmall.gt.(-nzh_small-1)).and.
+     >          (jsmall.lt.nyh_small).and.
+     >          (ksmall.gt.(-nzh_small-1)).and.
+     >          (ksmall.lt.nzh_small)) then
+               ismall = ismall + nxh_small
+               jsmall = jsmall + nyh_small
+               ksmall = ksmall + nzh_small
+               call D3dB_ijktoindex2p(3,ismall+1,jsmall+1,ksmall+1,
+     >                             indxsmall,psmall)
+
+               int_mb(small(1)+4*small_count)   = indxsmall
+               int_mb(small(1)+4*small_count+1) = psmall
+               int_mb(small(1)+4*small_count+2) = i
+
+               int_mb(small(1)+4*small_count+3) =
+     >         int_mb(pindex1(1)+psmall)
+
+               small_count = small_count + 1
+               int_mb(pindex1(1)+psmall) = int_mb(pindex1(1)+psmall) + 1
+            end if
+         end if
+      end do
+
+      !*** count number of recvs ****
+      do i=1,n2ft3d(3)
+         ismall = int_mb(igrid_small(1)+4*(i-1))
+         jsmall = int_mb(igrid_small(1)+4*(i-1)+1)
+         ksmall = int_mb(igrid_small(1)+4*(i-1)+2)
+         lsmall = int_mb(igrid_small(1)+4*(i-1)+3)
+         if (lsmall.gt.0) then
+
+            ibig = ismall + center(1)
+            if (ibig.lt.(-nxh))  ibig = ibig + nx(1)
+            if (ibig.gt.(nxh-1)) ibig = ibig - nx(1)
+            ibig = ibig + nxh
+
+            jbig = jsmall + center(2)
+            if (jbig.lt.(-nyh))  jbig = jbig + ny(1)
+            if (jbig.gt.(nyh-1)) jbig = jbig - ny(1)
+            jbig = jbig + nyh
+
+            kbig = ksmall + center(3)
+            if (kbig.lt.(-nzh))  kbig = kbig + nz(1)
+            if (kbig.gt.(nzh-1)) kbig = kbig - nz(1)
+            kbig = kbig + nzh
+
+            call D3dB_ijktoindex2p(1,ibig+1,jbig+1,kbig+1,
+     >                             indxbig,pbig)
+            int_mb(pindex2(1)+pbig) = int_mb(pindex2(1)+pbig) + 1
+         end if
+
+      end do
+
+      index1 = 1
+      index2 = 1
+      do it=0,np-1
+         proc_to   = mod(taskid+it,np)
+         proc_from = mod(taskid-it+np,np)
+         int_mb(i1_start+it) = index1
+         int_mb(i2_start+it) = index2
+         index1 = index1 + int_mb(pindex1(1)+proc_to)
+         index2 = index2 + int_mb(pindex2(1)+proc_from)
+      end do
+      int_mb(i1_start+np) = index1
+      int_mb(i2_start+np) = index2
+
+
+      do i=1,small_count
+         indxsmall = int_mb(small(1)+4*(i-1))
+         psmall    = int_mb(small(1)+4*(i-1)+1)
+         indxbig   = int_mb(small(1)+4*(i-1)+2)
+         itmp      = int_mb(small(1)+4*(i-1)+3)
+         it = mod(psmall-taskid+np,np)
+         itmp = itmp + int_mb(i1_start+it)
+cc         itmp = int_mb(i1_start+it) 
+cc     >              + int_mb(pindex1(1)+psmall)
+         int_mb(c_iq_to_i1+itmp-1) = indxbig
+         int_mb(c_iq_to_i2+itmp-1) = indxsmall
+c         int_mb(pindex1(1)+psmall) = int_mb(pindex1(1)+psmall)+1
+      end do
+
+*     **** set index2 and increment qlast_1t3 ****
+      int_mb(index2_1t3(1)+qlast_1t3) = index2
+      qlast_1t3 = mod(qlast_1t3+1,maxq_1t3)
+
+!$OMP END MASTER
+
+
+!$OMP DO
+      do i=1,index1-1
+         tmp1(i) = A(int_mb(c_iq_to_i1+i-1)) 
+      end do
+!$OMP END DO
+      call nwpw_timing_end(55)
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *    D3dBs_r_1to3_Contract_mid3   *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_1to3_Contract_mid3(tmp1,tmp2,request,reqcnt)
+      implicit none
+      real tmp1(*)
+      real tmp2(*)
+      integer request(*),reqcnt
+
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** r_1to3_block common block ****
+      integer maxq_1t3
+      parameter (maxq_1t3=6)
+      integer qhead0_1t3,qhead1_1t3,qlast_1t3
+      integer i1_start_1t3(2),i2_start_1t3(2)
+      integer c_iq_to_i1_1t3(2),c_iq_to_i2_1t3(2)
+      integer index2_1t3(2)
+      common /r_1to3_block/ i1_start_1t3,i2_start_1t3,
+     >                      c_iq_to_i1_1t3,c_iq_to_i2_1t3,
+     >                      index2_1t3,
+     >                      qhead0_1t3,qhead1_1t3,qlast_1t3
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer it,itmp,msgtype,msglen
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2
+      integer mpierr
+
+c     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+
+
+      call nwpw_timing_start(55)
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      shift1 = qhead0_1t3*(np+1)
+      shift2 = qhead0_1t3*n2ft3d(1)
+      i1_start = i1_start_1t3(1) + shift1
+      i2_start = i2_start_1t3(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_1t3(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_1t3(1) + shift2
+
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(i2_start+2-1) - int_mb(i2_start+1-1)
+
+      call Parallel_shared_vector_scopy(.false.,msglen,
+     >               tmp1(int_mb(i1_start+1-1)),
+     >               tmp2(int_mb(i2_start+1-1)))
+
+      call Parallel_shared_vector_icopy(.false.,msglen,
+     >               int_mb(c_iq_to_i2+int_mb(i1_start+1-1)-1),
+     >               int_mb(c_iq_to_i1+int_mb(i2_start+1-1)-1))
+
+!$OMP MASTER
+
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np)
+
+         source=proc_from
+         msglen = (int_mb(i2_start+it+2-1)
+     >          -  int_mb(i2_start+it+1-1))
+
+         if (msglen.gt.0) then
+            msgtype = 73
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(int_mb(c_iq_to_i1+int_mb(i2_start+it+1-1)-1),
+     >                    2*stupid_msglen,stupid_integer,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_IRECV(int_mb(c_iq_to_i1+int_mb(i2_start+it+1-1)-1),
+     >                    msglen,MPI_INTEGER,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    request(reqcnt),mpierr)
+#endif
+
+            msgtype = 74
+            reqcnt = reqcnt + 1
+            !write(*,*) taskid," recv2=",source," msglen=",msglen
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(i2_start+it+1-1)),
+     >                    stupid_msglen,stupid_real,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(i2_start+it+1-1)),
+     >                    msglen,MPI_REAL,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    request(reqcnt),mpierr)
+#endif
+         end if
+
+      end do
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np)
+         msglen    = (int_mb(i1_start+it+2-1)
+     >              - int_mb(i1_start+it+1-1))
+
+         if (msglen.gt.0) then
+            msgtype   = 73
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1),
+     >                     2*stupid_msglen,stupid_integer,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,
+     >                     stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1),
+     >                     2*msglen,MPI_INTEGER,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),
+     >                     request(reqcnt),mpierr)
+#endif
+            msgtype   = 74
+            reqcnt = reqcnt + 1
+            !write(*,*) taskid," send2=",proc_to," msglen=",msglen
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_ISEND(tmp1(int_mb(i1_start+it+1-1)),
+     >                     stupid_msglen,stupid_real,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,
+     >                     stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_ISEND(tmp1(int_mb(i1_start+it+1-1)),
+     >                     msglen,MPI_REAL,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),
+     >                     request(reqcnt),mpierr)
+#endif
+         end if
+
+      end do
+
+*     *** increment qhead0_1t3
+      qhead0_1t3 = mod(qhead0_1t3+1,maxq_1t3)
+
+
+!$OMP END MASTER
+!$OMP BARRIER
+      call nwpw_timing_end(55)
+
+
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *   D3dBs_r_1to3_Contract_final3  *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_1to3_Contract_final3(tmp2,A,request,reqcnt)
+      implicit none
+      real tmp2(*),A(*)
+      integer request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+*     **** r_1to3_block common block ****
+      integer maxq_1t3
+      parameter (maxq_1t3=6)
+      integer qhead0_1t3,qhead1_1t3,qlast_1t3
+      integer i1_start_1t3(2),i2_start_1t3(2)
+      integer c_iq_to_i1_1t3(2),c_iq_to_i2_1t3(2)
+      integer index2_1t3(2)
+      common /r_1to3_block/ i1_start_1t3,i2_start_1t3,
+     >                      c_iq_to_i1_1t3,c_iq_to_i2_1t3,
+     >                      index2_1t3,
+     >                      qhead0_1t3,qhead1_1t3,qlast_1t3
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer itmp,msgtype,msglen,it,i
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2,index2
+      integer indxsmall,psmall
+      integer ismall,jsmall,ksmall,lsmall
+
+      call nwpw_timing_start(55)
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      shift1 = qhead1_1t3*(np+1)
+      shift2 = qhead1_1t3*n2ft3d(1)
+      i1_start = i1_start_1t3(1) + shift1
+      i2_start = i2_start_1t3(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_1t3(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_1t3(1) + shift2
+      index2 = int_mb(index2_1t3(1)+qhead1_1t3)
+
+!$OMP MASTER
+*     **** wait for completion of mp_send, also do a sync ****
+      if (np.gt.1) call Parallel_mpiWaitAll0(reqcnt,request)
+
+*     *** increment qhead1_1t3
+      qhead1_1t3 = mod(qhead1_1t3+1,maxq_1t3)
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+*     **** unpack tmp2(i) array ****
+      call Parallel_shared_vector_szero(.true.,n2ft3d(3),A)
+!$OMP DO
+      do i=1,index2-1
+         A(int_mb(c_iq_to_i1+i-1)) = tmp2(i)
+      end do
+!$OMP END DO
+      call nwpw_timing_end(55)
+
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *   D3dBs_r_1to3_Contract_start   *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_1to3_Contract_start(center,A,tmp1,
+     >                                       request,reqcnt)
+      implicit none
+      integer center(3)
+      real A(*)
+      real tmp1(*)
+      integer request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** r_1to3_block common block ****
+      integer maxq_1t3
+      parameter (maxq_1t3=6)
+      integer qhead0_1t3,qhead1_1t3,qlast_1t3
+      integer i1_start_1t3(2),i2_start_1t3(2)
+      integer c_iq_to_i1_1t3(2),c_iq_to_i2_1t3(2)
+      integer index2_1t3(2)
+      common /r_1to3_block/ i1_start_1t3,i2_start_1t3,
+     >                      c_iq_to_i1_1t3,c_iq_to_i2_1t3,
+     >                      index2_1t3,
+     >                      qhead0_1t3,qhead1_1t3,qlast_1t3
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer indxbig,pbig,indxsmall,psmall,itmp
+      integer index1,index2,msgtype,msglen
+      integer k1,k2,k3,l1,l2,l3,i,j,k,il,jl,kl,it
+      integer nxh,nyh,nzh,nxh_small,nyh_small,nzh_small
+      integer pindex1(2),pindex2(2)
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2
+      
+
+      call nwpw_timing_start(55)
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      !**** allocate temporary space from stack ****
+      value = BA_push_get(mt_int,np,'pindex1_1t3',pindex1(2),pindex1(1))
+      value = value.and.
+     >        BA_push_get(mt_int,np,'pindex2_1t3',pindex2(2),pindex2(1))
+      if (.not.value)
+     >call errquit('D3dBs_r_1to3_sContract_start:out of stack',0,MA_ERR)
+
+
+      shift1 = qlast_1t3*(np+1)
+      shift2 = qlast_1t3*n2ft3d(1)
+      i1_start = i1_start_1t3(1) + shift1
+      i2_start = i2_start_1t3(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_1t3(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_1t3(1) + shift2
+
+      nxh = nx(1)/2
+      nyh = ny(1)/2
+      nzh = nz(1)/2
+
+      nxh_small = nx(3)/2
+      nyh_small = ny(3)/2
+      nzh_small = nz(3)/2
+
+!$OMP MASTER
+      do it=0,np-1
+         int_mb(pindex1(1)+it) = 0
+         int_mb(pindex2(1)+it) = 0
+      end do
+      do k3=-nzh_small,nzh_small-1
+         l3 = k3 + center(3)
+         if (l3.lt.(-nzh))  l3 = l3 + nz(1)
+         if (l3.gt.(nzh-1)) l3 = l3 - nz(1)
+         k  = k3 + nzh_small
+         kl = l3 + nzh
+
+         do k2=-nyh_small,nyh_small-1
+            l2 = k2 + center(2)
+            if (l2.lt.(-nyh))  l2 = l2 + ny(1)
+            if (l2.gt.(nyh-1)) l2 = l2 - ny(1)
+            j  = k2 + nyh_small
+            jl = l2 + nyh
+
+            do k1=-nxh_small,nxh_small-1
+               l1 = k1 + center(1)
+               if (l1.lt.(-nxh))  l1 = l1 + nx(1)
+               if (l1.gt.(nxh-1)) l1 = l1 - nx(1)
+               i  = k1 + nxh_small
+               il = l1 + nxh
+
+               call D3dB_ijktoindex2p(1,il+1,jl+1,kl+1,indxbig,pbig)
+               call D3dB_ijktoindex2p(3,i+1,j+1,k+1,indxsmall,psmall)
+
+
+*              **** packing scheme **** 
+               if (pbig.eq.taskid) then
+                  int_mb(pindex1(1)+psmall)=int_mb(pindex1(1)+psmall)+1
+               end if
+
+*              **** unpacking scheme **** 
+               if (psmall.eq.taskid) then
+                  int_mb(pindex2(1)+pbig) = int_mb(pindex2(1)+pbig)+1
+               end if
+
+            end do
+         end do
+      end do
+      index1 = 1
+      index2 = 1
+      do it=0,np-1
+         proc_to   = mod(taskid+it,np)
+         proc_from = mod(taskid-it+np,np)
+         int_mb(i1_start+it) = index1
+         int_mb(i2_start+it) = index2
+         index1 = index1 + int_mb(pindex1(1)+proc_to)
+         index2 = index2 + int_mb(pindex2(1)+proc_from)
+      end do
+      int_mb(i1_start+np) = index1
+      int_mb(i2_start+np) = index2
+
+
+      do it=0,np-1
+         int_mb(pindex1(1)+it) = 0
+         int_mb(pindex2(1)+it) = 0
+      end do
+      do k3=-nzh_small,nzh_small-1
+         l3 = k3 + center(3)
+         if (l3.lt.(-nzh))  l3 = l3 + nz(1)
+         if (l3.gt.(nzh-1)) l3 = l3 - nz(1)
+         k  = k3 + nzh_small
+         kl = l3 + nzh
+
+         do k2=-nyh_small,nyh_small-1
+            l2 = k2 + center(2)
+            if (l2.lt.(-nyh))  l2 = l2 + ny(1)
+            if (l2.gt.(nyh-1)) l2 = l2 - ny(1)
+            j  = k2 + nyh_small
+            jl = l2 + nyh
+
+            do k1=-nxh_small,nxh_small-1
+               l1 = k1 + center(1)
+               if (l1.lt.(-nxh))  l1 = l1 + nx(1)
+               if (l1.gt.(nxh-1)) l1 = l1 - nx(1)
+               i  = k1 + nxh_small
+               il = l1 + nxh
+
+               call D3dB_ijktoindex2p(1,il+1,jl+1,kl+1,indxbig,pbig)
+               call D3dB_ijktoindex2p(3,i+1,j+1,k+1,indxsmall,psmall)
+
+
+*              **** packing scheme **** 
+               if (pbig.eq.taskid) then
+                  it = mod(psmall-taskid+np,np)
+                  itmp = int_mb(i1_start+it) 
+     >                 + int_mb(pindex1(1)+psmall)
+                  int_mb(c_iq_to_i1+itmp-1) = indxbig
+                  int_mb(pindex1(1)+psmall) =int_mb(pindex1(1)+psmall)+1
+               end if
+
+*              **** unpacking scheme **** 
+               if (psmall.eq.taskid) then
+                  it = mod(taskid-pbig+np,np)
+                  itmp = int_mb(i2_start+it) 
+     >                 + int_mb(pindex2(1)+pbig)
+                  int_mb(c_iq_to_i2+itmp-1) = indxsmall
+                  int_mb(pindex2(1)+pbig)   = int_mb(pindex2(1)+pbig)+1
+               end if
+
+            end do
+         end do
+      end do
+
+*     **** pop stack ****
+      value =           BA_pop_stack(pindex2(2))
+      value = value.and.BA_pop_stack(pindex1(2))
+      if (.not.value)
+     >   call errquit('D3dBs_r_1to3_Contract_start:popping stack',
+     >                0,MA_ERR)
+
+
+*     **** set index2 and increment qlast_1t3 ****
+      int_mb(index2_1t3(1)+qlast_1t3) = index2
+      qlast_1t3 = mod(qlast_1t3+1,maxq_1t3)
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+*     **** pack A(i) array ****
+!$OMP DO
+      do i=1,index1-1
+         tmp1(i) = A(int_mb(c_iq_to_i1+i-1)) 
+      end do
+!$OMP END DO
+      call nwpw_timing_end(55)
+
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *    D3dBs_r_1to3_Contract_mid    *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_1to3_Contract_mid(tmp1,tmp2,request,reqcnt)
+      implicit none
+      real tmp1(*)
+      real tmp2(*)
+      integer request(*),reqcnt
+      
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** r_1to3_block common block ****
+      integer maxq_1t3
+      parameter (maxq_1t3=6)
+      integer qhead0_1t3,qhead1_1t3,qlast_1t3
+      integer i1_start_1t3(2),i2_start_1t3(2)
+      integer c_iq_to_i1_1t3(2),c_iq_to_i2_1t3(2)
+      integer index2_1t3(2)
+      common /r_1to3_block/ i1_start_1t3,i2_start_1t3,
+     >                      c_iq_to_i1_1t3,c_iq_to_i2_1t3,
+     >                      index2_1t3,
+     >                      qhead0_1t3,qhead1_1t3,qlast_1t3
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer it,itmp,msgtype,msglen
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2
+      integer mpierr
+
+c     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+
+
+      call nwpw_timing_start(55)
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      shift1 = qhead0_1t3*(np+1)
+      shift2 = qhead0_1t3*n2ft3d(1)
+      i1_start = i1_start_1t3(1) + shift1
+      i2_start = i2_start_1t3(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_1t3(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_1t3(1) + shift2
+
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(i2_start+2-1) - int_mb(i2_start+1-1)
+
+      call Parallel_shared_vector_scopy(.false.,msglen,
+     >               tmp1(int_mb(i1_start+1-1)),
+     >               tmp2(int_mb(i2_start+1-1)))
+
+!$OMP MASTER
+
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np)
+
+         msgtype = 73
+         source=proc_from
+         msglen = (int_mb(i2_start+it+2-1)
+     >          -  int_mb(i2_start+it+1-1))
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(i2_start+it+1-1)),
+     >                    stupid_msglen,stupid_real,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(i2_start+it+1-1)),
+     >                    msglen,MPI_REAL,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    request(reqcnt),mpierr)
+#endif
+         end if
+
+      end do
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np)
+         msglen    = (int_mb(i1_start+it+2-1)
+     >              - int_mb(i1_start+it+1-1))
+         msgtype   = 73
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_ISEND(tmp1(int_mb(i1_start+it+1-1)),
+     >                     stupid_msglen,stupid_real,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,
+     >                     stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_ISEND(tmp1(int_mb(i1_start+it+1-1)),
+     >                     msglen,MPI_REAL,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),
+     >                     request(reqcnt),mpierr)
+#endif
+         end if
+
+      end do
+
+*     *** increment qhead0_1t3
+      qhead0_1t3 = mod(qhead0_1t3+1,maxq_1t3)
+
+
+!$OMP END MASTER
+!$OMP BARRIER
+      call nwpw_timing_end(55)
+
+
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *    D3dBs_r_1to3_Contract_final   *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_1to3_Contract_final(tmp2,A,request,reqcnt)
+      implicit none
+      real tmp2(*),A(*)
+      integer request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+*     **** r_1to3_block common block ****
+      integer maxq_1t3
+      parameter (maxq_1t3=6)
+      integer qhead0_1t3,qhead1_1t3,qlast_1t3
+      integer i1_start_1t3(2),i2_start_1t3(2)
+      integer c_iq_to_i1_1t3(2),c_iq_to_i2_1t3(2)
+      integer index2_1t3(2)
+      common /r_1to3_block/ i1_start_1t3,i2_start_1t3,
+     >                      c_iq_to_i1_1t3,c_iq_to_i2_1t3,
+     >                      index2_1t3,
+     >                      qhead0_1t3,qhead1_1t3,qlast_1t3
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer itmp,msgtype,msglen,it,i
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2,index2
+      integer indxsmall,psmall
+
+
+      call nwpw_timing_start(55)
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      
+      shift1 = qhead1_1t3*(np+1)
+      shift2 = qhead1_1t3*n2ft3d(1)
+      i1_start = i1_start_1t3(1) + shift1
+      i2_start = i2_start_1t3(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_1t3(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_1t3(1) + shift2
+      index2 = int_mb(index2_1t3(1)+qhead1_1t3)
+
+!$OMP MASTER
+*     **** wait for completion of mp_send, also do a sync ****
+      if (np.gt.1) call Parallel_mpiWaitAll0(reqcnt,request)
+
+*     *** increment qhead1_1t3
+      qhead1_1t3 = mod(qhead1_1t3+1,maxq_1t3)
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+*     **** unpack tmp2(i) array ****
+      call Parallel_shared_vector_szero(.true.,n2ft3d(3),A)
+!$OMP DO
+      do i=1,index2-1
+         A(int_mb(c_iq_to_i2+i-1)) = tmp2(i)
+      end do
+!$OMP END DO
+      call nwpw_timing_end(55)
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *    D3dBs_r_3to1_Expand_start    *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_3to1_Expand_start(center,A,tmp1,
+     >                                     request,reqcnt)
+      implicit none
+      integer center(3)
+      real A(*)
+      real tmp1(*)
+      integer request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** r_3to1_block common block ****
+      integer maxq_3t1
+      parameter (maxq_3t1=6)
+      integer qhead0_3t1,qhead1_3t1,qlast_3t1
+      integer i1_start_3t1(2),i2_start_3t1(2)
+      integer c_iq_to_i1_3t1(2),c_iq_to_i2_3t1(2)
+      integer index2_3t1(2)
+      common /r_3to1_block/ i1_start_3t1,i2_start_3t1,
+     >                      c_iq_to_i1_3t1,c_iq_to_i2_3t1,
+     >                      index2_3t1,
+     >                      qhead0_3t1,qhead1_3t1,qlast_3t1
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer indxbig,pbig,indxsmall,psmall,itmp
+      integer index1,index2,msgtype,msglen
+      integer k1,k2,k3,l1,l2,l3,i,j,k,il,jl,kl,it
+      integer nxh,nyh,nzh,nxh_small,nyh_small,nzh_small
+      integer pindex1(2),pindex2(2)
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2
+      
+
+      call nwpw_timing_start(55)
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      !**** allocate temporary space from stack ****
+      value = BA_push_get(mt_int,np,'pindex1_3t1',pindex1(2),pindex1(1))
+      value = value.and.
+     >        BA_push_get(mt_int,np,'pindex2_3t1',pindex2(2),pindex2(1))
+      if (.not.value)
+     >  call errquit('D3dBs_r_3to1_sExpand_start:out of stack',0,MA_ERR)
+
+      shift1 = qlast_3t1*(np+1)
+      shift2 = qlast_3t1*n2ft3d(1)
+      i1_start = i1_start_3t1(1) + shift1
+      i2_start = i2_start_3t1(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_3t1(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_3t1(1) + shift2
+
+      nxh = nx(1)/2
+      nyh = ny(1)/2
+      nzh = nz(1)/2
+
+      nxh_small = nx(3)/2
+      nyh_small = ny(3)/2
+      nzh_small = nz(3)/2
+
+!$OMP MASTER
+      do it=0,np-1
+         int_mb(pindex1(1)+it) = 0
+         int_mb(pindex2(1)+it) = 0
+      end do
+      do k3=-nzh_small,nzh_small-1
+         l3 = k3 + center(3)
+         if (l3.lt.(-nzh))  l3 = l3 + nz(1)
+         if (l3.gt.(nzh-1)) l3 = l3 - nz(1)
+         k  = k3 + nzh_small
+         kl = l3 + nzh
+
+         do k2=-nyh_small,nyh_small-1
+            l2 = k2 + center(2)
+            if (l2.lt.(-nyh))  l2 = l2 + ny(1)
+            if (l2.gt.(nyh-1)) l2 = l2 - ny(1)
+            j  = k2 + nyh_small
+            jl = l2 + nyh
+
+            do k1=-nxh_small,nxh_small-1
+               l1 = k1 + center(1)
+               if (l1.lt.(-nxh))  l1 = l1 + nx(1)
+               if (l1.gt.(nxh-1)) l1 = l1 - nx(1)
+               i  = k1 + nxh_small
+               il = l1 + nxh
+
+               call D3dB_ijktoindex2p(1,il+1,jl+1,kl+1,indxbig,pbig)
+               call D3dB_ijktoindex2p(3,i+1,j+1,k+1,indxsmall,psmall)
+
+*              **** packing scheme **** 
+               if (psmall.eq.taskid) then
+                  int_mb(pindex1(1)+pbig) = int_mb(pindex1(1)+pbig)+1
+               end if
+
+*              **** unpacking scheme **** 
+               if (pbig.eq.taskid) then
+                  int_mb(pindex2(1)+psmall)=int_mb(pindex2(1)+psmall)+1
+               end if
+
+
+            end do
+         end do
+      end do
+      index1 = 1
+      index2 = 1
+      do it=0,np-1
+         proc_to   = mod(taskid+it,np)
+         proc_from = mod(taskid-it+np,np)
+         int_mb(i1_start+it) = index1
+         int_mb(i2_start+it) = index2
+         index1 = index1 + int_mb(pindex1(1)+proc_to)
+         index2 = index2 + int_mb(pindex2(1)+proc_from)
+      end do
+      int_mb(i1_start+np) = index1
+      int_mb(i2_start+np) = index2
+
+      do it=0,np-1
+         int_mb(pindex1(1)+it) = 0
+         int_mb(pindex2(1)+it) = 0
+      end do
+      do k3=-nzh_small,nzh_small-1
+         l3 = k3 + center(3)
+         if (l3.lt.(-nzh))  l3 = l3 + nz(1)
+         if (l3.gt.(nzh-1)) l3 = l3 - nz(1)
+         k  = k3 + nzh_small
+         kl = l3 + nzh
+
+         do k2=-nyh_small,nyh_small-1
+            l2 = k2 + center(2)
+            if (l2.lt.(-nyh))  l2 = l2 + ny(1)
+            if (l2.gt.(nyh-1)) l2 = l2 - ny(1)
+            j  = k2 + nyh_small
+            jl = l2 + nyh
+
+            do k1=-nxh_small,nxh_small-1
+               l1 = k1 + center(1)
+               if (l1.lt.(-nxh))  l1 = l1 + nx(1)
+               if (l1.gt.(nxh-1)) l1 = l1 - nx(1)
+               i  = k1 + nxh_small
+               il = l1 + nxh
+
+               call D3dB_ijktoindex2p(1,il+1,jl+1,kl+1,indxbig,pbig)
+               call D3dB_ijktoindex2p(3,i+1,j+1,k+1,indxsmall,psmall)
+
+*              **** packing scheme **** 
+               if (psmall.eq.taskid) then
+                  it = mod(pbig-taskid+np,np)
+                  itmp = int_mb(i1_start+it)
+     >                 + int_mb(pindex1(1)+pbig)
+                  int_mb(c_iq_to_i1+itmp-1) = indxsmall
+                  int_mb(pindex1(1)+pbig) = int_mb(pindex1(1)+pbig)+1
+               end if
+
+*              **** unpacking scheme **** 
+               if (pbig.eq.taskid) then
+                  it = mod(taskid-psmall+np,np)
+                  itmp = int_mb(i2_start+it)
+     >                 + int_mb(pindex2(1)+psmall)
+                  int_mb(c_iq_to_i2+itmp-1) = indxbig
+                  int_mb(pindex2(1)+psmall)=int_mb(pindex2(1)+psmall)+1
+               end if
+
+
+            end do
+         end do
+      end do
+
+*     **** pop stack ****
+      value =           BA_pop_stack(pindex2(2))
+      value = value.and.BA_pop_stack(pindex1(2))
+      if (.not.value)
+     >   call errquit('D3dBs_r_1to3_Contract_start:popping stack',
+     >                0,MA_ERR)
+
+
+*     **** set index2 and increment qlast_3t1 ****
+      int_mb(index2_3t1(1)+qlast_3t1) = index2
+      qlast_3t1 = mod(qlast_3t1+1,maxq_3t1)
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+*     **** pack A(i) array ****
+!$OMP DO
+      do i=1,index1-1
+         tmp1(i) = A(int_mb(c_iq_to_i1+i-1)) 
+      end do
+!$OMP END DO
+
+      call nwpw_timing_end(55)
+
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *    D3dBs_r_3to1_Expand_mid      *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_3to1_Expand_mid(tmp1,tmp2,request,reqcnt)
+      implicit none
+      real tmp1(*)
+      real tmp2(*)
+      integer request(*),reqcnt
+      
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** r_3to1_block common block ****
+      integer maxq_3t1
+      parameter (maxq_3t1=6)
+      integer qhead0_3t1,qhead1_3t1,qlast_3t1
+      integer i1_start_3t1(2),i2_start_3t1(2)
+      integer c_iq_to_i1_3t1(2),c_iq_to_i2_3t1(2)
+      integer index2_3t1(2)
+      common /r_3to1_block/ i1_start_3t1,i2_start_3t1,
+     >                      c_iq_to_i1_3t1,c_iq_to_i2_3t1,
+     >                      index2_3t1,
+     >                      qhead0_3t1,qhead1_3t1,qlast_3t1
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer it,itmp,msgtype,msglen
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2
+      integer mpierr
+
+c     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+
+
+      call nwpw_timing_start(55)
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      shift1 = qhead0_3t1*(np+1)
+      shift2 = qhead0_3t1*n2ft3d(1)
+      i1_start = i1_start_3t1(1) + shift1
+      i2_start = i2_start_3t1(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_3t1(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_3t1(1) + shift2
+
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(i2_start+2-1) - int_mb(i2_start+1-1)
+
+      call Parallel_shared_vector_scopy(.false.,msglen,
+     >               tmp1(int_mb(i1_start+1-1)),
+     >               tmp2(int_mb(i2_start+1-1)))
+
+
+
+!$OMP MASTER
+
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np)
+
+         msgtype = 54
+         source=proc_from
+         msglen = (int_mb(i2_start+it+2-1)
+     >          -  int_mb(i2_start+it+1-1))
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(i2_start+it+1-1)),
+     >                    stupid_msglen,stupid_real,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(i2_start+it+1-1)),
+     >                    msglen,MPI_REAL,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    request(reqcnt),mpierr)
+#endif
+         end if
+
+      end do
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np)
+         msglen    = (int_mb(i1_start+it+2-1)
+     >              - int_mb(i1_start+it+1-1))
+         msgtype   = 54
+
+         if (msglen.gt.0) then
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_ISEND(tmp1(int_mb(i1_start+it+1-1)),
+     >                     stupid_msglen,stupid_real,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,
+     >                     stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_ISEND(tmp1(int_mb(i1_start+it+1-1)),
+     >                     msglen,MPI_REAL,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),
+     >                     request(reqcnt),mpierr)
+#endif
+         end if
+
+      end do
+      
+
+*     *** increment qhead0_3t1
+      qhead0_3t1 = mod(qhead0_3t1+1,maxq_3t1)
+
+c      if (np.gt.1) call Parallel_mpiWaitAll0(reqcnt,request)
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+      call nwpw_timing_end(55)
+
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *    D3dBs_r_3to1_Expand_final    *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_3to1_Expand_final(tmp2,A,request,reqcnt)
+      implicit none
+      real tmp2(*),A(*)
+      integer request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+*     **** r_3to1_block common block ****
+      integer maxq_3t1
+      parameter (maxq_3t1=6)
+      integer qhead0_3t1,qhead1_3t1,qlast_3t1
+      integer i1_start_3t1(2),i2_start_3t1(2)
+      integer c_iq_to_i1_3t1(2),c_iq_to_i2_3t1(2)
+      integer index2_3t1(2)
+      common /r_3to1_block/ i1_start_3t1,i2_start_3t1,
+     >                      c_iq_to_i1_3t1,c_iq_to_i2_3t1,
+     >                      index2_3t1,
+     >                      qhead0_3t1,qhead1_3t1,qlast_3t1
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer itmp,msgtype,msglen,it,i
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2,index2
+
+
+      call nwpw_timing_start(55)
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      
+      shift1 = qhead1_3t1*(np+1)
+      shift2 = qhead1_3t1*n2ft3d(1)
+      i1_start = i1_start_3t1(1) + shift1
+      i2_start = i2_start_3t1(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_3t1(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_3t1(1) + shift2
+      index2 = int_mb(index2_3t1(1)+qhead1_3t1)
+
+
+!$OMP MASTER
+*     **** wait for completion of mp_send, also do a sync ****
+      if (np.gt.1) call Parallel_mpiWaitAll0(reqcnt,request)
+
+*     *** increment qhead1_3t1
+      qhead1_3t1 = mod(qhead1_3t1+1,maxq_3t1)
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+*     **** unpack tmp2(i) array ****
+      call Parallel_shared_vector_zero(.true.,n2ft3d(1),A)
+!$OMP DO
+      do i=1,index2-1
+         A(int_mb(c_iq_to_i2+i-1)) = tmp2(i)
+      end do
+!$OMP END DO
+
+      call nwpw_timing_end(55)
+
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *   D3dBs_r_3to1_Expand_start3    *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_3to1_Expand_start3(center,A,tmp1,
+     >                                     request,reqcnt)
+      implicit none
+      integer center(3)
+      real A(*)
+      real tmp1(*)
+      integer request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** r_3to1_block common block ****
+      integer maxq_3t1
+      parameter (maxq_3t1=6)
+      integer qhead0_3t1,qhead1_3t1,qlast_3t1
+      integer i1_start_3t1(2),i2_start_3t1(2)
+      integer c_iq_to_i1_3t1(2),c_iq_to_i2_3t1(2)
+      integer index2_3t1(2)
+      common /r_3to1_block/ i1_start_3t1,i2_start_3t1,
+     >                      c_iq_to_i1_3t1,c_iq_to_i2_3t1,
+     >                      index2_3t1,
+     >                      qhead0_3t1,qhead1_3t1,qlast_3t1
+
+*     **** igrid_r_block common block ****
+      integer igrid_big(2),igrid_small(2),small(2),pindex1(2),pindex2(2)
+      common /igrid_r_block/ igrid_big,igrid_small,small,pindex1,pindex2
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer indxbig,pbig,indxsmall,psmall,itmp
+      integer index1,index2,msgtype,msglen
+      integer ismall,jsmall,ksmall,lsmall,ibig,jbig,kbig,lbig
+      integer i,it
+      integer nxh,nyh,nzh,nxh_small,nyh_small,nzh_small
+      integer small_count
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2
+
+
+      call nwpw_timing_start(55)
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      shift1 = qlast_3t1*(np+1)
+      shift2 = qlast_3t1*n2ft3d(1)
+      i1_start = i1_start_3t1(1) + shift1
+      i2_start = i2_start_3t1(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_3t1(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_3t1(1) + shift2
+
+      nxh = nx(1)/2
+      nyh = ny(1)/2
+      nzh = nz(1)/2
+
+      nxh_small = nx(3)/2
+      nyh_small = ny(3)/2
+      nzh_small = nz(3)/2
+
+!$OMP MASTER
+      do it=0,np-1
+         int_mb(pindex1(1)+it) = 0
+         int_mb(pindex2(1)+it) = 0
+      end do
+      !*** count number of sends ****
+      small_count = 0
+      do i=1,n2ft3d(3)
+         ismall = int_mb(igrid_small(1)+4*(i-1))
+         jsmall = int_mb(igrid_small(1)+4*(i-1)+1)
+         ksmall = int_mb(igrid_small(1)+4*(i-1)+2)
+         lsmall = int_mb(igrid_small(1)+4*(i-1)+3)
+         if (lsmall.gt.0) then
+
+            ibig = ismall+center(1)
+            if (ibig.gt.(nxh-1)) ibig = ibig - nx(1)
+            if (ibig.lt.(-nxh))  ibig = ibig + nx(1)
+
+            jbig = jsmall+center(2)
+            if (jbig.gt.(nyh-1)) jbig = jbig - ny(1)
+            if (jbig.lt.(-nyh))  jbig = jbig + ny(1)
+
+            kbig = ksmall+center(3)
+            if (kbig.gt.(nzh-1)) kbig = kbig - nz(1)
+            if (kbig.lt.(-nzh))  kbig = kbig + nz(1)
+
+            ibig = ibig + nxh
+            jbig = jbig + nyh
+            kbig = kbig + nzh
+            call D3dB_ijktoindex2p(1,ibig+1,jbig+1,kbig+1,
+     >                             indxbig,pbig)
+
+            int_mb(small(1)+4*small_count)   = indxbig
+            int_mb(small(1)+4*small_count+1) = pbig
+            int_mb(small(1)+4*small_count+2) = i
+            int_mb(small(1)+4*small_count+3) = int_mb(pindex1(1)+pbig)
+            small_count = small_count + 1
+
+            int_mb(pindex1(1)+pbig) = int_mb(pindex1(1)+pbig) + 1
+         end if
+      end do
+
+      !*** count number of recvs ****
+      do i=1,n2ft3d(1)
+         ibig = int_mb(igrid_big(1)+4*(i-1))
+         jbig = int_mb(igrid_big(1)+4*(i-1)+1)
+         kbig = int_mb(igrid_big(1)+4*(i-1)+2)
+         lbig = int_mb(igrid_big(1)+4*(i-1)+3)
+         if (lbig.gt.0) then
+
+            ismall = ibig - center(1)
+            if (ismall.lt.(-nxh))  ismall = ismall + nx(1)
+            if (ismall.gt.(nxh-1)) ismall = ismall - nx(1)
+
+            jsmall = jbig - center(2)
+            if (jsmall.lt.(-nyh))  jsmall = jsmall + ny(1)
+            if (jsmall.gt.(nyh-1)) jsmall = jsmall - ny(1)
+
+            ksmall = kbig - center(3)
+            if (ksmall.lt.(-nzh))  ksmall = ksmall + nz(1)
+            if (ksmall.gt.(nzh-1)) ksmall = ksmall - nz(1)
+
+            if ((ismall.gt.(-nxh_small-1)).and.
+     >          (ismall.lt.nxh_small).and.
+     >          (jsmall.gt.(-nzh_small-1)).and.
+     >          (jsmall.lt.nyh_small).and.
+     >          (ksmall.gt.(-nzh_small-1)).and.
+     >          (ksmall.lt.nzh_small)) then
+               ismall = ismall + nxh_small
+               jsmall = jsmall + nyh_small
+               ksmall = ksmall + nzh_small
+               call D3dB_ijktoindex2p(3,ismall+1,jsmall+1,ksmall+1,
+     >                             indxsmall,psmall)
+               int_mb(pindex2(1)+psmall) = int_mb(pindex2(1)+psmall) + 1
+            end if
+         end if
+      end do
+
+
+      index1 = 1
+      index2 = 1
+      do it=0,np-1
+         proc_to   = mod(taskid+it,np)
+         proc_from = mod(taskid-it+np,np)
+         int_mb(i1_start+it) = index1
+         int_mb(i2_start+it) = index2
+         index1 = index1 + int_mb(pindex1(1)+proc_to)
+         index2 = index2 + int_mb(pindex2(1)+proc_from)
+      end do
+      int_mb(i1_start+np) = index1
+      int_mb(i2_start+np) = index2
+
+      do i=1,small_count
+         indxbig   = int_mb(small(1)+4*(i-1))
+         pbig      = int_mb(small(1)+4*(i-1)+1)
+         indxsmall = int_mb(small(1)+4*(i-1)+2)
+         itmp      = int_mb(small(1)+4*(i-1)+3)
+         it = mod(pbig-taskid+np,np)
+         itmp = itmp + int_mb(i1_start+it)
+cc         itmp = int_mb(i1_start+it) 
+cc     >              + int_mb(pindex1(1)+psmall)
+         int_mb(c_iq_to_i1+itmp-1) = indxsmall
+         int_mb(c_iq_to_i2+itmp-1) = indxbig
+c         int_mb(pindex1(1)+pbig) = int_mb(pindex1(1)+pbig)+1
+      end do
+
+
+
+
+
+*     **** set index2 and increment qlast_1t3 ****
+      int_mb(index2_3t1(1)+qlast_3t1) = index2
+      qlast_3t1 = mod(qlast_3t1+1,maxq_3t1)
+
+!$OMP END MASTER
+
+
+!$OMP DO
+      do i=1,index1-1
+         tmp1(i) = A(int_mb(c_iq_to_i1+i-1))
+      end do
+!$OMP END DO
+      call nwpw_timing_end(55)
+
+      return
+      end 
+
+
+
+*     ***********************************
+*     *                                 *
+*     *    D3dBs_r_3to1_Expand_mid3     *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_3to1_Expand_mid3(tmp1,tmp2,request,reqcnt)
+      implicit none
+      real tmp1(*)
+      real tmp2(*)
+      integer request(*),reqcnt
+
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** r_3to1_block common block ****
+      integer maxq_3t1
+      parameter (maxq_3t1=6)
+      integer qhead0_3t1,qhead1_3t1,qlast_3t1
+      integer i1_start_3t1(2),i2_start_3t1(2)
+      integer c_iq_to_i1_3t1(2),c_iq_to_i2_3t1(2)
+      integer index2_3t1(2)
+      common /r_3to1_block/ i1_start_3t1,i2_start_3t1,
+     >                      c_iq_to_i1_3t1,c_iq_to_i2_3t1,
+     >                      index2_3t1,
+     >                      qhead0_3t1,qhead1_3t1,qlast_3t1
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer it,itmp,msgtype,msglen
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2
+      integer mpierr
+
+c     **** external functions ****
+      integer  Parallel2d_convert_taskid_i,Parallel_comm_world
+      external Parallel2d_convert_taskid_i,Parallel_comm_world
+
+      call nwpw_timing_start(55)
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      shift1 = qhead0_3t1*(np+1)
+      shift2 = qhead0_3t1*n2ft3d(1)
+      i1_start = i1_start_3t1(1) + shift1
+      i2_start = i2_start_3t1(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_3t1(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_3t1(1) + shift2
+
+
+*     **** it = 0, transpose data on same thread ****  
+      msglen = int_mb(i2_start+2-1) - int_mb(i2_start+1-1)
+
+      call Parallel_shared_vector_scopy(.false.,msglen,
+     >               tmp1(int_mb(i1_start+1-1)),
+     >               tmp2(int_mb(i2_start+1-1)))
+
+      call Parallel_shared_vector_icopy(.false.,msglen,
+     >               int_mb(c_iq_to_i2+int_mb(i1_start+1-1)-1),
+     >               int_mb(c_iq_to_i1+int_mb(i2_start+1-1)-1))
+
+!$OMP MASTER
+
+*     **** receive packed array data ****
+      reqcnt = 0
+      do it = 1,np-1
+
+*        **** synchronous receive of tmp ****
+         proc_from = mod((taskid)-it+np, np)
+
+         source=proc_from
+         msglen = (int_mb(i2_start+it+2-1)
+     >          -  int_mb(i2_start+it+1-1))
+
+         if (msglen.gt.0) then
+            msgtype = 53
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(int_mb(c_iq_to_i1+int_mb(i2_start+it+1-1)-1),
+     >                    2*stupid_msglen,stupid_integer,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_IRECV(int_mb(c_iq_to_i1+int_mb(i2_start+it+1-1)-1),
+     >                    2*msglen,MPI_INTEGER,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    request(reqcnt),mpierr)
+#endif
+         end if
+
+         if (msglen.gt.0) then
+            msgtype = 54
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(source)
+            call MPI_IRECV(tmp2(int_mb(i2_start+it+1-1)),
+     >                    stupid_msglen,stupid_real,
+     >                    stupid_taskid,
+     >                    stupid_type,stupid_world,
+     >                    stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_IRECV(tmp2(int_mb(i2_start+it+1-1)),
+     >                    msglen,MPI_REAL,
+     >                    Parallel2d_convert_taskid_i(source),
+     >                    msgtype,Parallel_comm_world(),
+     >                    request(reqcnt),mpierr)
+#endif
+         end if
+
+      end do
+
+
+*     **** send packed array to other processors ****
+      do it = 1,np-1
+
+*        **** synchronous send of tmp ****
+         proc_to   = mod((taskid)+it, np)
+         msglen    = (int_mb(i1_start+it+2-1)
+     >              - int_mb(i1_start+it+1-1))
+
+         if (msglen.gt.0) then
+            msgtype   = 53
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1),
+     >                     2*stupid_msglen,stupid_integer,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,
+     >                     stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_ISEND(int_mb(c_iq_to_i2+int_mb(i1_start+it+1-1)-1),
+     >                     2*msglen,MPI_INTEGER,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),
+     >                     request(reqcnt),mpierr)
+#endif
+         end if
+
+         if (msglen.gt.0) then
+            msgtype   = 54
+            reqcnt = reqcnt + 1
+#ifdef MPI4
+            stupid_msglen = msglen
+            stupid_type   = msgtype
+            stupid_taskid = Parallel2d_convert_taskid_i(proc_to)
+            call MPI_ISEND(tmp1(int_mb(i1_start+it+1-1)),
+     >                     stupid_msglen,stupid_real,
+     >                     stupid_taskid,
+     >                     stupid_type,stupid_world,
+     >                     stupid_request,stupid_ierr)
+            request(reqcnt) = 0
+            request(reqcnt) = stupid_request
+#else
+            call MPI_ISEND(tmp1(int_mb(i1_start+it+1-1)),
+     >                     msglen,MPI_REAL,
+     >                     Parallel2d_convert_taskid_i(proc_to),
+     >                     msgtype,Parallel_comm_world(),
+     >                     request(reqcnt),mpierr)
+#endif
+         end if
+      end do
+
+
+*     *** increment qhead0_3t1
+      qhead0_3t1 = mod(qhead0_3t1+1,maxq_3t1)
+
+c      if (np.gt.1) call Parallel_mpiWaitAll0(reqcnt,request)
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+      call nwpw_timing_end(55)
+
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *    D3dBs_r_3to1_Expand_final3   *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_3to1_Expand_final3(tmp2,A,request,reqcnt)
+      implicit none
+      real tmp2(*),A(*)
+      integer request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+*     **** r_3to1_block common block ****
+      integer maxq_3t1
+      parameter (maxq_3t1=6)
+      integer qhead0_3t1,qhead1_3t1,qlast_3t1
+      integer i1_start_3t1(2),i2_start_3t1(2)
+      integer c_iq_to_i1_3t1(2),c_iq_to_i2_3t1(2)
+      integer index2_3t1(2)
+      common /r_3to1_block/ i1_start_3t1,i2_start_3t1,
+     >                      c_iq_to_i1_3t1,c_iq_to_i2_3t1,
+     >                      index2_3t1,
+     >                      qhead0_3t1,qhead1_3t1,qlast_3t1
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer itmp,msgtype,msglen,it,i
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2,index2
+
+      call nwpw_timing_start(55)
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+
+      shift1 = qhead1_3t1*(np+1)
+      shift2 = qhead1_3t1*n2ft3d(1)
+      i1_start = i1_start_3t1(1) + shift1
+      i2_start = i2_start_3t1(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_3t1(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_3t1(1) + shift2
+      index2 = int_mb(index2_3t1(1)+qhead1_3t1)
+
+!$OMP MASTER
+*     **** wait for completion of mp_send, also do a sync ****
+      if (np.gt.1) call Parallel_mpiWaitAll0(reqcnt,request)
+
+*     *** increment qhead1_3t1
+      qhead1_3t1 = mod(qhead1_3t1+1,maxq_3t1)
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+*     **** unpack tmp2(i) array ****
+      call Parallel_shared_vector_szero(.true.,n2ft3d(1),A)
+!$OMP DO
+      do i=1,index2-1
+         A(int_mb(c_iq_to_i1+i-1)) = tmp2(i)
+      end do
+!$OMP END DO
+
+      call nwpw_timing_end(55)
+
+      return
+      end
+
+
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *  D3dBs_r_1to3_Contract_start2   *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_1to3_Contract_start2(center,A,tmp1,
+     >                                       request,reqcnt)
+      implicit none
+      integer center(3)
+      real A(*)
+      real tmp1(*)
+      integer request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** r_1to3_block common block ****
+      integer maxq_1t3
+      parameter (maxq_1t3=6)
+      integer qhead0_1t3,qhead1_1t3,qlast_1t3
+      integer i1_start_1t3(2),i2_start_1t3(2)
+      integer c_iq_to_i1_1t3(2),c_iq_to_i2_1t3(2)
+      integer index2_1t3(2)
+      common /r_1to3_block/ i1_start_1t3,i2_start_1t3,
+     >                      c_iq_to_i1_1t3,c_iq_to_i2_1t3,
+     >                      index2_1t3,
+     >                      qhead0_1t3,qhead1_1t3,qlast_1t3
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer indxbig,pbig,indxsmall,psmall,itmp
+      integer index1,index2,msgtype,msglen
+      integer k1,k2,k3,l1,l2,l3,i,j,k,il,jl,kl,it
+      integer nxh,nyh,nzh,nxh_small,nyh_small,nzh_small
+      integer pindex1(2),pindex2(2)
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2
+
+
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+      call Parallel_shared_vector_szero(.false.,n2ft3d(1),tmp1)
+
+      shift1 = qlast_1t3*(np+1)
+      shift2 = qlast_1t3*n2ft3d(1)
+      i1_start = i1_start_1t3(1) + shift1
+      i2_start = i2_start_1t3(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_1t3(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_1t3(1) + shift2
+
+      nxh = nx(1)/2
+      nyh = ny(1)/2
+      nzh = nz(1)/2
+
+      nxh_small = nx(3)/2
+      nyh_small = ny(3)/2
+      nzh_small = nz(3)/2
+
+!$OMP MASTER
+
+      index1 = 1
+      index2 = 1
+      do it=0,np-1
+         proc_to   = mod(taskid+it,np)
+         proc_from = mod(taskid-it+np,np)
+
+         int_mb(i1_start+it) = index1
+         int_mb(i2_start+it) = index2
+
+         do k3=-nzh_small,nzh_small-1
+            l3 = k3 + center(3)
+            if (l3.lt.(-nzh))  l3 = l3 + nz(1)
+            if (l3.gt.(nzh-1)) l3 = l3 - nz(1)
+            k  = k3 + nzh_small
+            kl = l3 + nzh
+
+            do k2=-nyh_small,nyh_small-1
+               l2 = k2 + center(2)
+               if (l2.lt.(-nyh))  l2 = l2 + ny(1)
+               if (l2.gt.(nyh-1)) l2 = l2 - ny(1)
+               j  = k2 + nyh_small
+               jl = l2 + nyh
+
+               do k1=-nxh_small,nxh_small-1
+                  l1 = k1 + center(1)
+                  if (l1.lt.(-nxh))  l1 = l1 + nx(1)
+                  if (l1.gt.(nxh-1)) l1 = l1 - nx(1)
+                  i  = k1 + nxh_small
+                  il = l1 + nxh
+
+                  call D3dB_ijktoindex2p(1,il+1,jl+1,kl+1,indxbig,pbig)
+                  call D3dB_ijktoindex2p(3,i+1,j+1,k+1,indxsmall,psmall)
+
+*                 **** packing scheme **** 
+                  if ((pbig.eq.taskid).and.(psmall.eq.proc_to)) then
+                     int_mb(c_iq_to_i1+index1-1) = indxbig
+                     index1 = index1 + 1
+                  end if
+
+*                 **** unpacking scheme **** 
+                  if ((psmall.eq.taskid).and.(pbig.eq.proc_from)) then
+                     int_mb(c_iq_to_i2+index2-1) = indxsmall
+                     index2 = index2 + 1
+                  end if
+               end do
+            end do
+         end do
+      end do
+      int_mb(i1_start+np) = index1
+      int_mb(i2_start+np) = index2
+
+*     **** set index2 and increment qlast_1t3 ****
+      int_mb(index2_1t3(1)+qlast_1t3) = index2
+      qlast_1t3 = mod(qlast_1t3+1,maxq_1t3)
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+*     **** pack A(i) array ****
+!$OMP DO
+      do i=1,index1-1
+         tmp1(i) = A(int_mb(c_iq_to_i1+i-1))
+      end do
+!$OMP END DO
+
+
+
+      return
+      end
+
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *   D3dBs_r_3to1_Expand_start2    *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_3to1_Expand_start2(center,A,tmp1,
+     >                                      request,reqcnt)
+      implicit none
+      integer center(3)
+      real A(*)
+      real tmp1(*)
+      integer request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "mpif.h"
+#include "D3dB.fh"
+#include "errquit.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#endif
+
+*     **** r_3to1_block common block ****
+      integer maxq_3t1
+      parameter (maxq_3t1=6)
+      integer qhead0_3t1,qhead1_3t1,qlast_3t1
+      integer i1_start_3t1(2),i2_start_3t1(2)
+      integer c_iq_to_i1_3t1(2),c_iq_to_i2_3t1(2)
+      integer index2_3t1(2)
+      common /r_3to1_block/ i1_start_3t1,i2_start_3t1,
+     >                      c_iq_to_i1_3t1,c_iq_to_i2_3t1,
+     >                      index2_3t1,
+     >                      qhead0_3t1,qhead1_3t1,qlast_3t1
+
+*     **** local variables ****
+      logical value
+      integer taskid,np
+      integer proc_to,proc_from,source
+      integer indxbig,pbig,indxsmall,psmall,itmp
+      integer index1,index2,msgtype,msglen
+      integer k1,k2,k3,l1,l2,l3,i,j,k,il,jl,kl,it
+      integer nxh,nyh,nzh,nxh_small,nyh_small,nzh_small
+      integer pindex1(2),pindex2(2)
+      integer i1_start,i2_start,c_iq_to_i1,c_iq_to_i2
+      integer shift1,shift2
+
+
+      call Parallel2d_taskid_i(taskid)
+      call Parallel2d_np_i(np)
+      call Parallel_shared_vector_szero(.false.,n2ft3d(1),tmp1)
+
+      shift1 = qlast_3t1*(np+1)
+      shift2 = qlast_3t1*n2ft3d(1)
+      i1_start = i1_start_3t1(1) + shift1
+      i2_start = i2_start_3t1(1) + shift1
+      c_iq_to_i1 = c_iq_to_i1_3t1(1) + shift2
+      c_iq_to_i2 = c_iq_to_i2_3t1(1) + shift2
+
+      nxh = nx(1)/2
+      nyh = ny(1)/2
+      nzh = nz(1)/2
+
+      nxh_small = nx(3)/2
+      nyh_small = ny(3)/2
+      nzh_small = nz(3)/2
+
+!$OMP MASTER
+
+      index1 = 1
+      index2 = 1
+      do it=0,np-1
+         proc_to   = mod(taskid+it,np)
+         proc_from = mod(taskid-it+np,np)
+
+         int_mb(i1_start+it) = index1
+         int_mb(i2_start+it) = index2
+
+         do k3=-nzh_small,nzh_small-1
+            l3 = k3 + center(3)
+            if (l3.lt.(-nzh))  l3 = l3 + nz(1)
+            if (l3.gt.(nzh-1)) l3 = l3 - nz(1)
+            k  = k3 + nzh_small
+            kl = l3 + nzh
+
+            do k2=-nyh_small,nyh_small-1
+               l2 = k2 + center(2)
+               if (l2.lt.(-nyh))  l2 = l2 + ny(1)
+               if (l2.gt.(nyh-1)) l2 = l2 - ny(1)
+               j  = k2 + nyh_small
+               jl = l2 + nyh
+
+               do k1=-nxh_small,nxh_small-1
+                  l1 = k1 + center(1)
+                  if (l1.lt.(-nxh))  l1 = l1 + nx(1)
+                  if (l1.gt.(nxh-1)) l1 = l1 - nx(1)
+                  i  = k1 + nxh_small
+                  il = l1 + nxh
+
+                  call D3dB_ijktoindex2p(3,i+1,j+1,k+1,indxsmall,psmall)
+                  call D3dB_ijktoindex2p(1,il+1,jl+1,kl+1,indxbig,pbig)
+
+*                 **** packing scheme **** 
+                  if ((psmall.eq.taskid).and.(pbig.eq.proc_to)) then
+                     int_mb(c_iq_to_i1+index1-1) = indxsmall
+                     index1 = index1 + 1
+                  end if
+
+*                 **** unpacking scheme **** 
+                  if ((pbig.eq.taskid).and.(psmall.eq.proc_from)) then
+                     int_mb(c_iq_to_i2+index2-1) = indxbig
+                     index2 = index2 + 1
+                  end if
+               end do
+            end do
+         end do
+      end do
+      int_mb(i1_start+np) = index1
+      int_mb(i2_start+np) = index2
+
+*     **** set index2 and increment qlast_3t1 ****
+      int_mb(index2_3t1(1)+qlast_3t1) = index2
+      qlast_3t1 = mod(qlast_3t1+1,maxq_3t1)
+
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+*     **** pack A(i) array ****
+!$OMP DO
+      do i=1,index1-1
+         tmp1(i) = A(int_mb(c_iq_to_i1+i-1))
+      end do
+!$OMP END DO
+
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *         D3dBs_SumAll            *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_SumAll(sum)
+c     implicit none
+      real sum
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#else
+#include "mpif.h"
+#endif
+
+      integer msglen,mpierr,np
+      real sumall
+
+*     **** external functions ****
+      integer  Parallel2d_comm_i
+      external Parallel2d_comm_i
+
+      call Parallel2d_np_i(np)
+      if (np.gt.1) then
+!$OMP MASTER
+         msglen = 1
+#ifdef MPI4
+         stupid_msglen = msglen
+         call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real,
+     >                       stupid_sum,stupid_comm_i,stupid_ierr)
+#else
+         call MPI_Allreduce(sum,sumall,msglen,MPI_REAL,
+     >                       MPI_SUM,Parallel2d_comm_i(),mpierr)
+#endif
+         sum = sumall
+!$OMP END MASTER
+!$OMP BARRIER
+      end if
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *         D3dBs_MaxAll            *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_MaxAll(sum)
+c     implicit none
+      real  sum
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#else
+#include "mpif.h"
+#endif
+
+      integer msglen,mpierr,np
+      real sumall
+
+*     **** external functions ****
+      integer  Parallel2d_comm_i
+      external Parallel2d_comm_i
+
+      call Parallel2d_np_i(np)
+      if (np.gt.1) then
+!$OMP MASTER
+         msglen = 1
+#ifdef MPI4
+         stupid_msglen = msglen
+         call MPI_Allreduce(sum,sumall,stupid_msglen,stupid_real,
+     >                       stupid_max,stupid_comm_i,stupid_ierr)
+#else
+         call MPI_Allreduce(sum,sumall,msglen,MPI_REAL,
+     >                       MPI_MAX,Parallel2d_comm_i(),mpierr)
+#endif
+         sum = sumall
+!$OMP END MASTER
+!$OMP BARRIER
+      end if
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *         D3dBs_Vector_SumAll     *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_Vector_SumAll(n,sum)
+c     implicit none
+      integer n
+      real  sum(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#else
+#include "mpif.h"
+#endif
+
+      logical value
+      integer msglen,mpierr
+
+*     **** temporary workspace ****
+      integer sumall(2),np
+
+*     **** external functions ****
+      integer  Parallel2d_comm_i
+      external Parallel2d_comm_i
+
+      call Parallel2d_np_i(np)
+      call nwpw_timing_start(2)
+      if (np.gt.1) then
+
+*     ***** allocate temporary space ****
+      value = BA_push_get(mt_real,n,'sumall',sumall(2),sumall(1))
+      if (.not. value)
+     > call errquit('D3dBs_Vector_SumAll:out of stack',0, MA_ERR)
+
+!$OMP MASTER
+#ifdef MPI4
+      stupid_msglen = n
+      call MPI_Allreduce(sum,real_mb(sumall(1)),
+     >                stupid_msglen,
+     >                stupid_real,
+     >                stupid_sum,stupid_comm_i,stupid_ierr)
+#else
+      call MPI_Allreduce(sum,real_mb(sumall(1)),n,
+     >                MPI_REAL,
+     >                MPI_SUM,Parallel2d_comm_i(),mpierr)
+#endif
+!$OMP END MASTER
+!$OMP BARRIER
+
+      call Parallel_shared_vector_scopy(.true.,n,
+     >                           real_mb(sumall(1)),sum)
+
+      value = BA_pop_stack(sumall(2))
+      end if
+      call nwpw_timing_end(2)
+      return
+      end
+
+
+
+
diff --git a/src/nwpw/nwpwlib/D3dB/D3dBs-new.F b/src/nwpw/nwpwlib/D3dB/D3dBs-new.F
new file mode 100644
index 00000000000..90127b7ff1e
--- /dev/null
+++ b/src/nwpw/nwpwlib/D3dB/D3dBs-new.F
@@ -0,0 +1,3385 @@
+ccccccccccc  #define TCGMSG
+#define NBLOCKS 3
+
+
+
+*     ***********************************
+*     *					*
+*     *	        D3dBs_(c,r,t)_Zero	*	
+*     *					*
+*     ***********************************
+      subroutine D3dBs_c_Zero(nb,A)     
+      implicit none 
+      integer nb
+      complex A(*)
+
+#include "D3dB.fh"
+
+      call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A)
+      return
+      end
+
+      subroutine D3dBs_c_nZero(nb,n,A)
+      implicit none
+      integer nb,n
+      complex A(*)
+
+#include "D3dB.fh"
+
+      call Parallel_shared_vector_szero(.true.,n*n2ft3d_map(nb),A)
+      return
+      end
+
+
+      subroutine D3dBs_r_Zero(nb,A)     
+      implicit none 
+      integer nb
+      real    A(*)
+
+#include "D3dB.fh"
+
+      call Parallel_shared_vector_szero(.true.,n2ft3d_map(nb),A)
+      return
+      end
+
+
+      subroutine D3dBs_r_nZero(nb,n,A)
+      implicit none
+      integer nb,n
+      real    A(*)
+
+#include "D3dB.fh"
+
+      call Parallel_shared_vector_szero(.true.,n*n2ft3d_map(nb),A)
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	        D3dBs_(c,r,t)_Copy	*	
+*     *					*
+*     ***********************************
+      subroutine D3dBs_c_Copy(nb,A,B)     
+      implicit none 
+      integer nb
+      complex A(*)
+      complex B(*)
+
+#include "D3dB.fh"
+
+      call Parallel_shared_vector_scopy(.true.,2*nfft3d_map(nb),A,B)
+      return
+      end
+
+      subroutine D3dBs_c_nCopy(nb,n,A,B)
+      implicit none
+      integer nb,n
+      complex A(*)
+      complex B(*)
+
+#include "D3dB.fh"
+
+      call Parallel_shared_vector_scopy(.true.,n*2*nfft3d_map(nb),A,B)
+      return
+      end
+
+
+      subroutine D3dBs_r_Copy(nb,A,B)     
+      implicit none 
+      integer nb
+      real A(*)
+      real B(*)
+
+#include "D3dB.fh"
+
+      call Parallel_shared_vector_scopy(.true.,n2ft3d_map(nb),A,B)
+      return
+      end
+
+
+      subroutine D3dBs_r_nCopy(nb,n,A,B)
+      implicit none
+      integer nb,n
+      real A(*)
+      real B(*)
+
+#include "D3dB.fh"
+
+      call Parallel_shared_vector_scopy(.true.,n*n2ft3d_map(nb),A,B)
+      return
+      end
+
+
+      subroutine D3dBs_t_Copy(nb,A,B)     
+      implicit none 
+      integer nb
+      real A(*)
+      real B(*)
+
+#include "D3dB.fh"
+
+      call Parallel_shared_vector_scopy(.true.,nfft3d_map(nb),A,B)
+      return
+      end
+
+
+      subroutine D3dBs_t_nCopy(nb,n,A,B)
+      implicit none
+      integer nb,n
+      real A(*)
+      real B(*)
+
+#include "D3dB.fh"
+
+      call Parallel_shared_vector_scopy(.true.,n*nfft3d_map(nb),A,B)
+      return
+      end
+
+
+      subroutine D3dBs_tc_Copy(nb,A,B)
+      implicit none
+      integer nb
+      real    A(*)
+      complex B(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,nfft3d_map(nb)
+         B(i) = cmplx(A(i),0.0)
+      end do
+!$OMP END DO
+
+      return
+      end
+
+      subroutine D3dBs_ct_Copy(nb,A,B)
+      implicit none
+      integer nb
+      complex A(*)
+      real    B(*)
+
+#include "D3dB.fh"
+
+      integer i
+!$OMP DO
+      do i=1,nfft3d_map(nb)
+         B(i) = real(A(i))
+      end do
+!$OMP END DO
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *					*
+*     *	        D3dBs_fft_init		*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_fft_init(nb)
+      implicit none
+      integer nb
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+
+#ifdef FFTW3
+#include "fftw3.fh"
+       integer Atest(2),nxh,nxhz,nxhy
+#endif
+
+      logical value
+      integer i,mthr, Parallel_maxthreads
+      external Parallel_maxthreads
+
+      mthr = Parallel_maxthreads()
+      
+
+      !call D3dB_nfft3d(nb,nfft3d)
+
+      value = BA_alloc_get(mt_scpl,mthr*(2*nx(nb)+15),
+     >        'sfttmpx',tmpx(2,nb),tmpx(1,nb))
+      value = value.and.
+     >        BA_alloc_get(mt_scpl,mthr*(2*ny(nb)+15),
+     >        'sfttmpy',tmpy(2,nb),tmpy(1,nb))
+      value = value.and.
+     >        BA_alloc_get(mt_scpl,mthr*(2*nz(nb)+15),
+     >        'sfttmpz',tmpz(2,nb),tmpz(1,nb))
+      if (.not. value) 
+     >   call errquit('D3dBs_fft_init:out of heap memory',0, MA_ERR)
+
+      call Parallel_shared_vector_szero(.true.,
+     >                       (2*nx(nb)+15),scpl_mb(tmpx(1,nb)))
+
+      do i=1,mthr
+        !write(*,*) "DEBUG init fft arrays of thread ", i-1
+        call srffti(nx(nb),scpl_mb(tmpx(1,nb)+(i-1)*(2*nx(nb)+15)))
+        call scffti(ny(nb),scpl_mb(tmpy(1,nb)+(i-1)*(2*ny(nb)+15)))
+        call scffti(nz(nb),scpl_mb(tmpz(1,nb)+(i-1)*(2*nz(nb)+15)))
+      end do
+
+
+#ifdef FFTW3
+
+
+       iforward  = FFTW_FORWARD
+       ibackward = FFTW_BACKWARD
+c       iestimate = FFTW_PATIENT
+c       iestimate = FFTW_MEASURE
+c       iestimate = FFTW_ESTIMATE
+c       iestimate = FFTW_EXHAUSTIVE
+       call icopy(nplans*NBLOCKS,0,0,splans,1)
+      if (mapping.eq.1) then
+         nxh = (nx(nb)/2+1)
+         nxhz = nxh*nz(nb)
+         nxhy = nxh*ny(nb)
+         if (.not.BA_alloc_get(mt_scpl,nx(nb)*ny(nb)*nq(nb),
+     >                       'Atest',Atest(2),Atest(1)))
+     >     call errquit('D3dBs_fft_init:out of heap memory',0,MA_ERR)
+
+         call fftw_plan_many_dft(splans(1,nb),1,nz(nb),nxh,
+     >                        scpl_mb(Atest(1)),nxhz,nxh,1,
+     >                        scpl_mb(Atest(1)),nxhz,nxh,1,
+     >                        ibackward,FFTW_EXHAUSTIVE)
+         call fftw_plan_many_dft(splans(2,nb),1,ny(nb),nxh,
+     >                        scpl_mb(Atest(1)),nxhy,nxh,1,
+     >                        scpl_mb(Atest(1)),nxhy,nxh,1, 
+     >                        ibackward,FFTW_EXHAUSTIVE)
+         call fftw_plan_many_dft_c2r(splans(3,nb),1,nx(nb),
+     >        ny(nb)*nq(nb),
+     >        scpl_mb(Atest(1)),nxh       *ny(nb)*nq(nb),1,nxh,
+     >        scpl_mb(Atest(1)),(nx(nb)+2)*ny(nb)*nq(nb),1,nx(nb)+2, 
+     >        FFTW_EXHAUSTIVE)
+
+         call fftw_plan_many_dft_r2c(splans(4,nb),1,nx(nb),
+     >        ny(nb)*nq(nb),
+     >        scpl_mb(Atest(1)),(nx(nb)+2)*ny(nb)*nq(nb),1,nx(nb)+2,
+     >        scpl_mb(Atest(1)),nxh       *ny(nb)*nq(nb),1,nxh,
+     >        FFTW_EXHAUSTIVE)
+         call fftw_plan_many_dft(splans(5,nb),1,ny(nb),nxh,
+     >                        scpl_mb(Atest(1)),nxhy,nxh,1,
+     >                        scpl_mb(Atest(1)),nxhy,nxh,1, 
+     >                        iforward,FFTW_EXHAUSTIVE)
+         call fftw_plan_many_dft(splans(6,nb),1,nz(nb),nxh,
+     >                        scpl_mb(Atest(1)),nxhz,nxh,1,
+     >                        scpl_mb(Atest(1)),nxhz,nxh,1,
+     >                        iforward,FFTW_EXHAUSTIVE)
+
+         call fftw_plan_many_dft(splans(7,nb),1,nz(nb),1,
+     >                        scpl_mb(Atest(1)),nxhz,nxh,1,
+     >                        scpl_mb(Atest(1)),nxhz,nxh,1,
+     >                        ibackward,FFTW_EXHAUSTIVE)
+         call fftw_plan_many_dft(splans(8,nb),1,ny(nb),1,
+     >                        scpl_mb(Atest(1)),nxhy,nxh,1,
+     >                        scpl_mb(Atest(1)),nxhy,nxh,1,
+     >                        ibackward,FFTW_EXHAUSTIVE)
+
+          call fftw_plan_many_dft(splans(9,nb),1,ny(nb),1,
+     >                        scpl_mb(Atest(1)),nxhy,nxh,1,
+     >                        scpl_mb(Atest(1)),nxhy,nxh,1,
+     >                        iforward,FFTW_EXHAUSTIVE)
+          call fftw_plan_many_dft(splans(10,nb),1,nz(nb),1,
+     >                        scpl_mb(Atest(1)),nxhz,nxh,1,
+     >                        scpl_mb(Atest(1)),nxhz,nxh,1,
+     >                        iforward,FFTW_EXHAUSTIVE)
+
+
+         if (.not.BA_free_heap(Atest(2)))
+     >   call errquit('D3dBs_fft_init:freeing heap',0,MA_ERR)
+
+      else
+
+         nxh  = (nx(nb)/2+1)
+         if (.not.BA_alloc_get(mt_scpl,nfft3d(nb),'Atest',
+     >                         Atest(2),Atest(1)))
+     >     call errquit('D3dBs_fft_init:out of heap memory',0,MA_ERR)
+
+         call fftw_plan_many_dft(splans(11,nb),1,nz(nb),nq3(nb),
+     >                        scpl_mb(Atest(1)),nz(nb)*nq3(nb),1,nz(nb),
+     >                        scpl_mb(Atest(1)),nz(nb)*nq3(nb),1,nz(nb),
+     >                        ibackward,FFTW_EXHAUSTIVE)
+         call fftw_plan_many_dft(splans(12,nb),1,ny(nb),nq2(nb),
+     >                        scpl_mb(Atest(1)),ny(nb)*nq2(nb),1,ny(nb),
+     >                        scpl_mb(Atest(1)),ny(nb)*nq2(nb),1,ny(nb),
+     >                        ibackward,FFTW_EXHAUSTIVE)
+         call fftw_plan_many_dft_c2r(splans(13,nb),1,nx(nb),
+     >        nq1(nb),
+     >        scpl_mb(Atest(1)),nfft3d(nb),1,nxh,
+     >        scpl_mb(Atest(1)),n2ft3d(nb),1,(nx(nb)+2), 
+     >        FFTW_EXHAUSTIVE)
+         call fftw_plan_many_dft_r2c(splans(14,nb),1,nx(nb),
+     >        nq1(nb),
+     >        scpl_mb(Atest(1)),n2ft3d(nb),1,nx(nb)+2,
+     >        scpl_mb(Atest(1)),nfft3d(nb),1,nxh,
+     >        FFTW_EXHAUSTIVE)
+
+         call fftw_plan_many_dft(splans(15,nb),1,ny(nb),nq2(nb),
+     >                        scpl_mb(Atest(1)),ny(nb)*nq2(nb),1,ny(nb),
+     >                        scpl_mb(Atest(1)),ny(nb)*nq2(nb),1,ny(nb),
+     >                        iforward,FFTW_EXHAUSTIVE)
+         call fftw_plan_many_dft(splans(16,nb),1,nz(nb),nq3(nb),
+     >                        scpl_mb(Atest(1)),nz(nb)*nq3(nb),1,nz(nb),
+     >                        scpl_mb(Atest(1)),nz(nb)*nq3(nb),1,nz(nb),
+     >                        iforward,FFTW_EXHAUSTIVE)
+
+         call fftw_plan_many_dft(splans(17,nb),1,nz(nb),1,
+     >                        scpl_mb(Atest(1)),nz(nb),1,1,
+     >                        scpl_mb(Atest(1)),nz(nb),1,1,
+     >                        ibackward,FFTW_EXHAUSTIVE)
+         call fftw_plan_many_dft(splans(18,nb),1,ny(nb),1,
+     >                        scpl_mb(Atest(1)),ny(nb),1,1,
+     >                        scpl_mb(Atest(1)),ny(nb),1,1,
+     >                        ibackward,FFTW_EXHAUSTIVE)
+
+          call fftw_plan_many_dft(splans(19,nb),1,ny(nb),1,
+     >                        scpl_mb(Atest(1)),ny(nb),1,1,
+     >                        scpl_mb(Atest(1)),ny(nb),1,1,
+     >                        iforward,FFTW_EXHAUSTIVE)
+          call fftw_plan_many_dft(splans(20,nb),1,nz(nb),1,
+     >                        scpl_mb(Atest(1)),nz(nb),1,1,
+     >                        scpl_mb(Atest(1)),nz(nb),1,1,
+     >                        iforward,FFTW_EXHAUSTIVE)
+
+         if (.not.BA_free_heap(Atest(2)))
+     >   call errquit('D3dBs_fft_init:freeing heap',0,MA_ERR)
+
+      end if
+#endif
+
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *         D3dBs_fft_end           *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_fft_end(nb)
+      implicit none
+      integer nb
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+#ifdef USE_OPENMP
+      logical is_par
+      common    / Debug_openmp / is_par
+#endif
+
+      logical value
+      integer i
+
+#ifdef FFTW3
+      do i=1,nplans
+         if (splans(i,nb).ne.0) call fftw_destroy_plan(splans(i,nb))
+      end do
+#endif
+
+      value =           BA_free_heap(tmpx(2,nb))
+      value = value.and.BA_free_heap(tmpy(2,nb))
+      value = value.and.BA_free_heap(tmpz(2,nb))
+      if (.not.value)
+     >   call errquit(
+     >   'D3dBs_fft_end:error deallocatingof heap memory',0,MA_ERR)
+
+      return
+      end
+
+
+
+
+
+*     ***********************************
+*     *					*
+*     *	        D3dBs_cr_fft3b		*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_cr_fft3b(nb,A)
+
+*****************************************************
+*                                                   *
+*      This routine performs the operation of       *
+*      a three dimensional complex to complex       *
+*      inverse fft                                  *
+*           A(nx,ny(nb),nz(nb)) <- FFT3^(-1)[A(kx,ky,kz)]   * 
+*                                                   *
+*      Entry - 					    *
+*              A: a column distribuded 3d block     *
+*              tmp: tempory work space must be at   *
+*                    least the size of (complex)    *
+*                    (nfft*nfft + 1) + 10*nfft      * 
+*                                                   *
+*       Exit - A is transformed and the imaginary   *
+*              part of A is set to zero             *
+*       uses - D3dB_c_transpose_jk, dcopy           *
+*                                                   *
+*****************************************************
+
+      implicit none
+      integer nb
+      complex A(*)
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+
+*     *** local variables ***
+      integer i,j,k,q,indx
+      integer nxh,nxhy,nxhz,indx0,indx1
+
+      
+      !integer tmp1(2),tmp2(2),tmp3(2)
+      integer tmp2(2),tmp3(2)
+      logical value
+
+      integer  tid,nthr,offset
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
+
+      tid  = Parallel_threadid()
+      nthr = Parallel_nthreads()
+
+      call nwpw_timing_start(1)
+
+*     ***** allocate temporary space ****
+      !call D3dB_nfft3d(nb,nfft3d)
+      value = BA_push_get(mt_scpl,(nfft3d(nb)),'ffttmp2',
+     >                    tmp2(2),tmp2(1))
+      value = value.and.
+     >      BA_push_get(mt_real,(n2ft3d(nb)),'ffttmp3',tmp3(2),tmp3(1))
+      if (.not. value) call errquit('out of stack memory',0, MA_ERR)
+
+       nxh = (nx(nb)/2+1)
+       nxhz = nxh*nz(nb)
+       nxhy = nxh*ny(nb)
+      
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+*     ********************************************
+*     ***         Do a transpose of A          ***
+*     ***      A(kx,kz,ky) <- A(kx,ky,kz)      ***
+*     ********************************************
+c     call D3dBs_c_transpose_jk(nb,A,dcpl_mb(tmp2(1)),dbl_mb(tmp3(1)))
+
+*     *************************************************
+*     ***     do fft along kz dimension             ***
+*     ***   A(kx,nz(nb),ky) <- fft1d^(-1)[A(kx,kz,ky)]  ***
+*     *************************************************
+
+
+#ifdef FFTW3
+      do q=1,nq(nb)
+        indx = 1+(q-1)*nxhz
+        call fftw_execute_dft(pslans(1,nb),A(indx),A(indx))
+      end do
+#else
+      indx0 = 0
+      do q=1,nq(nb)
+      do i=1,nxh
+
+         indx  = i + indx0
+         indx1 = indx
+         do k=1,nz(nb)
+            scpl_mb(tmp2(1)+k-1) = A(indx)
+            indx = indx + nxh
+         end do
+         call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb)))
+         do k=1,nz(nb)
+            A(indx1) = dcpl_mb(tmp2(1)+k-1)
+            indx1 = indx1 + nxh
+         end do
+
+      end do
+      indx0 = indx0 + nxhz
+      end do
+#endif
+
+*     ****************************************************
+*     ***         Do a transpose of A                  ***
+*     ***      A(kx,ky,nz(nb)) <- A(kx,nz(nb),ky)      ***
+*     ****************************************************
+      call D3dBs_c_transpose_jk(nb,A,scpl_mb(tmp2(1)),real_mb(tmp3(1)))
+
+*     *************************************************
+*     ***     do fft along ky dimension             ***
+*     ***   A(kx,ny(nb),nz(nb)) <- fft1d^(-1)[A(kx,ky,nz(nb))]  ***
+*     *************************************************
+
+
+#ifdef FFTW3
+      do q=1,nq(nb)
+         indx = 1+(q-1)*nxhy
+         call fftw_execute_dft(splans(2,nb),A(indx),A(indx))
+      end do
+#else
+      indx0 = 0
+      do q=1,nq(nb)
+      do i=1,(nx(nb)/2+1)
+      
+         indx  = i + indx0
+         indx1 = indx
+         do j=1,ny(nb)
+            scpl_mb(tmp2(1)+j-1) = A(indx)
+            indx = indx + nxh
+         end do
+         call scfftb(ny(nb),scpl_mb(tmp2(1)),scpl_mb(tmpy(1,nb)))
+         do j=1,ny(nb)
+            A(indx1) = scpl_mb(tmp2(1)+j-1)
+            indx1 = indx1 + nxh
+         end do
+
+      end do
+      indx0 = indx0 + nxhy
+      end do
+#endif
+
+*     *********************************************************************
+*     ***     do fft along kx dimension                                 ***
+*     ***   A(nx(nb),ny(nb),nz(nb)) <- fft1d^(-1)[A(kx,ny(nb),nz(nb))]  ***
+*     *********************************************************************
+
+#ifdef FFTW3
+      call fftw_execute_dft_c2r(splans(3,nb),A,A)
+
+#else
+
+      call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A)
+      indx = 1
+      do q=1,nq(nb)
+      do j=1,ny(nb)
+         !indx = 1 + (j-1)*(nx(nb)/2+1) + (q-1)*(nx(nb)/2+1)*ny(nb)
+         call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb)))
+         indx = indx + nxh
+      end do
+      end do
+      call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A)
+#endif
+
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+
+
+*     *****************************************************
+*     ***     do fft along kz dimension                 ***
+*     ***   A(nz(nb),kx,ky) <- fft1d^(-1)[A(kz,kx,ky)]  ***
+*     *****************************************************
+
+#ifdef FFTW3
+      call fftw_execute_dft(splans(11,nb),A,A)
+
+#else
+
+      offset=tid*(2*nz(nb)+15)
+      do i=tid+1,nq3(nb),nthr
+        call scfftb(nz(nb),A(1+(i-1)*nz(nb)),scpl_mb(tmpz(1,nb)+offset))
+      end do
+!$OMP BARRIER
+
+#endif
+
+      call D3dBs_c_transpose_ijk(nb,3,A,scpl_mb(tmp2(1)),
+     >                           real_mb(tmp3(1)))
+
+*     *************************************************************
+*     ***     do fft along ky dimension                         ***
+*     ***   A(ny(nb),nz(nb),kx) <- fft1d^(-1)[A(ky,nz(nb),kx)]  ***
+*     *************************************************************
+#ifdef FFTW3
+      call fftw_execute_dft(splans(12,nb),A,A)
+
+#else
+      offset=tid*(2*ny(nb)+15)
+      do i=tid+1,nq2(nb),nthr
+        call scfftb(ny(nb),A(1+(i-1)*ny(nb)),scpl_mb(tmpy(1,nb)+offset))
+      end do
+!$OMP BARRIER
+#endif
+
+      call D3dBs_c_transpose_ijk(nb,4,A,scpl_mb(tmp2(1)),
+     >                           real_mb(tmp3(1)))
+
+*     *********************************************************************
+*     ***     do fft along kx dimension                                 ***
+*     ***   A(nx(nb),ny(nb),nz(nb)) <- fft1d^(-1)[A(kx,ny(nb),nz(nb))]  ***
+*     *********************************************************************
+
+#ifdef FFTW3
+      call dfftw_execute_dft_c2r(splans(13,nb),A,A)
+
+#else
+      offset=tid*(2*nx(nb)+15)
+      call cshift1_sfftb(nx(nb),nq1(nb),1,1,A)
+      do i=tid+1,nq1(nb),nthr
+        call srfftb(nx(nb),A(1+(i-1)*nxh),scpl_mb(tmpx(1,nb)+offset))
+      end do
+!$OMP BARRIER
+
+      call zeroend_sfftb(nx(nb),nq1(nb),1,1,A)
+
+#endif
+
+      end if
+
+    
+*     **** deallocate temporary space  ****
+      value = BA_pop_stack(tmp3(2))
+      value = value.and.BA_pop_stack(tmp2(2))
+      !value = BA_pop_stack(tmp1(2))
+      if (.not. value) call errquit('popping stack memory',0,MA_ERR)
+
+      call nwpw_timing_end(1)
+
+      return
+      end
+
+      subroutine D3dBs_fftbx_sub(n,nx,nxh,tmpx,A)
+      implicit none
+      integer n,nx,nxh
+      real    tmpx(*)
+      complex A(nxh,n)
+      integer i
+
+      do i=1,n
+         call srfftb(nx,A(1,i),tmpx)
+      end do
+      return
+      end
+
+      subroutine D3dBs_fftby_sub2(n,ny,tmpy,A)
+      implicit none
+      integer n,ny
+      real    tmpy(*)
+      complex A(ny,n)
+      integer i
+
+      do i=1,n
+         call scfftb(ny,A(1,i),tmpy)
+      end do
+      return
+      end
+
+      subroutine D3dBs_fftbz_sub2(n,nz,tmpz,A)
+      implicit none
+      integer n,nz
+      real    tmpz(*)
+      complex A(nz,n)
+      integer i
+
+      do i=1,n
+         call scfftb(nz,A(1,i),tmpz)
+      end do
+      return
+      end
+
+      subroutine cshift1_sfftb(nx,ny,nq,ne,A)
+      implicit none
+      integer nx,ny,nq,ne
+      real A(*)
+
+      integer i,j,indx
+
+!$OMP DO
+      do j=1,(ny*nq*ne)
+        indx = 1+(j-1)*(nx+2)
+         do i=2,nx
+            A(indx+i-1) = A(indx+i)
+         end do
+      end do
+!$OMP END DO
+         
+      return
+      end
+
+      subroutine cshift1_sfftb1(nx,A)
+      implicit none
+      integer nx
+      real A(*)
+      integer i
+      do i=2,nx
+         A(i) = A(i+1)
+      end do
+      return
+      end
+
+      subroutine zeroend_sfftb1(nx,A)
+      implicit none
+      integer nx
+      real A(*)
+      integer i
+      A(nx+1) = 0.0
+      A(nx+2) = 0.0
+      return
+      end
+
+      subroutine zeroend_sfftb(nx,ny,nq,ne,A)
+      implicit none
+      integer nx,ny,nq,ne
+      real A(*)
+
+      integer i,indx
+
+!$OMP DO
+      do i=1,(ny*nq*ne)
+         indx = nx+1+(i-1)*(nx+2)
+         A(indx)   = 0.0
+         A(indx+1) = 0.0
+      end do
+!$OMP END DO
+
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *					*
+*     *	        D3dBs_rc_fft3f		*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_rc_fft3f(nb,A)
+
+*****************************************************
+*                                                   *
+*      This routine performs the operation of       *
+*      a three dimensional single precision complex *
+*      to complex fft                               *
+*   A(kx,ky,kz) <- FFT3[A(nx(nb),ny(nb),nz(nb))]    * 
+*                                                   *
+*      Entry - 					    *
+*              A: a column distribuded 3d block     *
+*              tmp: tempory work space must be at   *
+*                    least the size of (complex)    *
+*                    (nfft*nfft + 1) + 10*nfft      * 
+*                                                   *
+*       Exit - A is transformed                     *
+*                                                   *
+*       uses - transpose1 subroutine                *
+*                                                   *
+*****************************************************
+
+      implicit none
+      integer nb
+      complex A(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "D3dB.fh"
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+
+
+*     *** local variables ***
+      integer i,j,k,q,indx,indx1
+      integer nxh,nxhy,nxhz
+
+      !integer tmp1(2),tmp2(2),tmp3(2)
+      integer tmp2(2),tmp3(2)
+      logical value
+
+      integer  tid,nthr,offset,nnn
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
+      tid  = Parallel_threadid()
+      nthr = Parallel_nthreads()
+
+      call nwpw_timing_start(1)
+
+
+*     ***** allocate temporary space ****
+      !call D3dB_nfft3d(nb,nfft3d)
+      nnn = nfft3d(nb)
+      if ((nthr*ny(nb)).gt.nnn) nnn = nthr*ny(nb)
+      if ((nthr*nz(nb)).gt.nnn) nnn = nthr*nz(nb)
+      value = BA_push_get(mt_scpl,nnn,'tmp2',tmp2(2),tmp2(1))
+      value = value.and.
+     >        BA_push_get(mt_real,(n2ft3d(nb)),'tmp3',tmp3(2),tmp3(1))
+      if (.not. value) call errquit('out of stack memory',0, MA_ERR)
+
+      nxh = (nx(nb)/2+1)
+      nxhz = nxh*nz(nb)
+      nxhy = nxh*ny(nb)
+
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+*     ****************************************************************
+*     ***     do fft along nx(nb) dimension                        ***
+*     ***   A(kx,ny(nb),nz(nb)) <- fft1d[A(nx(nb),ny(nb),nz(nb))]  ***
+*     ****************************************************************
+#ifdef FFTW3
+      call dfftw_execute_dft_r2c(splans(4,nb),A,A)
+
+#else
+      offset=tid*(2*nx(nb)+15)
+      do j=tid+1,ny(nb)*nq(nb),nthr
+         call srfftf(nx(nb),A((j-1)*nxh+1),scpl_mb(tmpx(1,nb)+offset))
+      end do
+      call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A)
+#endif
+
+
+*     ********************************************************
+*     ***     do fft along ny(nb) dimension                ***
+*     ***   A(kx,ky,nz(nb)) <- fft1d[A(kx,ny(nb),nz(nb))]  ***
+*     ********************************************************
+#ifdef FFTW3
+      do q=1,nq(nb)
+         indx = 1+(q-1)*nxhy
+         call fftw_execute_dft(splans(5,nb),A(indx),A(indx))
+      end do
+
+#else
+      offset=tid*(2*ny(nb)+15)
+      do i=tid+1,nxh,nthr
+      indx = i
+      indx1= i
+      do q=1,nq(nb)
+         do j=1,ny(nb)
+            !indx = i + (j-1)*(nx(nb)/2+1) + (q-1)*(nx(nb)/2+1)*ny(nb)
+            scpl_mb(tmp2(1)+j-1+tid*ny(nb)) = A(indx)
+            indx = indx + nxh
+         end do
+
+         call scfftf(ny(nb),scpl_mb(tmp2(1)+tid*ny(nb)),
+     >                     scpl_mb(tmpy(1,nb)+offset))
+
+         do j=1,ny(nb)
+            !indx = i + (j-1)*(nx(nb)/2+1) + (q-1)*(nx(nb)/2+1)*ny(nb)
+            A(indx1) = scpl_mb(tmp2(1)+j-1+tid*ny(nb))
+            indx1 = indx1 + nxh
+         end do
+      end do
+      end do
+
+#endif
+
+*     ****************************************************
+*     ***         Do a transpose of A                  ***
+*     ***      A(ky,nz(nb),ky) <- A(kx,ky,nz(nb))      ***
+*     ****************************************************
+      call D3dBs_c_transpose_jk(nb,A,scpl_mb(tmp2(1)),real_mb(tmp3(1)))
+
+
+*     ********************************************
+*     ***     do fft along nz(nb) dimension        ***
+*     ***   A(kx,kz,ky) <- fft1d[A(kx,nz(nb),ky)]  ***
+*     ********************************************
+#ifdef FFTW3
+      do q=1,nq(nb)
+         indx = 1+(q-1)*nxhz
+         call fftw_execute_dft(splans(6,nb),A(indx),A(indx))
+      end do
+
+#else
+      offset=tid*(2*nz(nb)+15)
+      do i=tid+1,nxh,nthr
+      indx  = i
+      indx1 = i
+      do q=1,nq(nb)
+
+         do k=1,nz(nb)
+            scpl_mb(tmp2(1)+k-1+tid*nz(nb)) = A(indx)
+            indx = indx + nxh
+         end do
+         call scfftf(nz(nb),scpl_mb(tmp2(1)+tid*nz(nb)),
+     >                     scpl_mb(tmpz(1,nb)+offset))
+         do k=1,nz(nb)
+            !indx = i + (k-1)*(nx(nb)/2+1) + (q-1)*(nx(nb)/2+1)*ny(nb)
+            A(indx1) = scpl_mb(tmp2(1)+k-1+tid*nz(nb))
+            indx1 = indx1 + nxh
+         end do
+
+      end do
+      end do
+
+#endif
+
+*     ********************************************
+*     ***         Do a transpose of A          ***
+*     ***      A(kx,ky,kz) <- A(kx,kz,ky)      ***
+*     ********************************************
+c     call D3dBs_c_transpose_jk(nb,A,scpl_mb(tmp2(1)),real_mb(tmp3(1)))
+
+
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+
+*     ****************************************************************
+*     ***     do fft along nx(nb) dimension                        ***
+*     ***   A(kx,ny(nb),nz(nb)) <- fft1d[A(nx(nb),ny(nb),nz(nb))]  ***
+*     ****************************************************************
+#ifdef FFTW3
+      call fftw_execute_dft_r2c(splans(14,nb),A,A)
+#else
+      offset=tid*(2*nx(nb)+15)
+      do i=tid+1,nq1(nb),nthr
+        call srfftf(nx(nb),A(1+(i-1)*nxh),scpl_mb(tmpx(1,nb)+offset))
+      end do
+      call cshift_sfftf(nx(nb),nq1(nb),1,1,A)
+#endif
+      
+      call D3dBs_c_transpose_ijk(nb,1,A,scpl_mb(tmp2(1)),
+     >                           real_mb(tmp3(1)))
+
+*     ********************************************
+*     ***     do fft along ny(nb) dimension        ***
+*     ***   A(ky,nz(nb),kx) <- fft1d[A(ny(nb),nz(nb),kx)]  ***
+*     ********************************************
+#ifdef FFTW3
+      call fftw_execute_dft(splans(15,nb),A,A)
+
+#else
+      offset=tid*(2*ny(nb)+15)
+      do i=tid+1,nq2(nb),nthr
+        call scfftf(ny(nb),A(1+(i-1)*ny(nb)),scpl_mb(tmpy(1,nb)+offset))
+      end do
+!$OMP BARRIER
+#endif
+      call D3dBs_c_transpose_ijk(nb,2,A,scpl_mb(tmp2(1)),
+     >                           real_mb(tmp3(1)))
+
+
+*     ************************************************
+*     ***     do fft along nz(nb) dimension        ***
+*     ***   A(kz,kx,ky) <- fft1d[A(nz(nb),kx,ky)]  ***
+*     ************************************************
+#ifdef FFTW3
+      call fftw_execute_dft(splans(16,nb),A,A)
+#else
+      offset=tid*(2*nz(nb)+15)
+      do i=tid+1,nq3(nb),nthr
+        call scfftf(nz(nb),A(1+(i-1)*nz(nb)),scpl_mb(tmpz(1,nb)+offset))
+      end do
+!$OMP BARRIER
+
+#endif
+
+      end if
+
+*     **** deallocate temporary space  ****
+      value = BA_pop_stack(tmp3(2))
+      value = BA_pop_stack(tmp2(2))
+      !value = BA_pop_stack(tmp1(2))
+
+      call nwpw_timing_end(1)
+
+      return
+      end
+
+      subroutine D3dBs_fftfx_sub(n,nx,nxh,tmpx,A)
+      implicit none
+      integer n,nx,nxh
+      real    tmpx(2*nx+15)
+      complex A(nxh,n)
+      integer i
+
+      do i=1,n
+         call srfftf(nx,A(1,i),tmpx)
+      end do
+      return
+      end
+
+      subroutine  D3dBs_fftfy_sub2(n,ny,tmpy,A)
+      implicit none
+      integer n,ny
+      real    tmpy(4*ny+15)
+      complex A(ny,n)
+      integer i,indx
+
+      do i=1,n
+         call scfftf(ny,A(1,i),tmpy)
+      end do
+      return
+      end
+
+      subroutine  D3dBs_fftfz_sub2(n,nz,tmpz,A)
+      implicit none
+      integer n,nz
+      real    tmpz(4*nz+15)
+      complex A(nz,n)
+      integer i
+
+      do i=1,n
+         call scfftf(nz,A(1,i),tmpz)
+      end do
+      return
+      end
+
+
+      subroutine cshift_sfftf(nx,ny,nq,ne,A)
+      implicit none
+      integer nx,ny,nq,ne
+      real A(*)
+
+      integer i,j,indx
+
+!$OMP BARRIER
+!$OMP DO 
+      do j=1,(ny*nq*ne)
+        indx = 1+(j-1)*(nx+2)
+
+         do i=nx,2,-1
+            A(indx+i) = A(indx+i-1)
+         end do
+         A(indx+1)    = 0.0
+         A(indx+nx+1) = 0.0
+!         indx = indx + (nx+2)
+      end do
+!$OMP END DO
+
+      return
+      end 
+
+
+      subroutine cshift_sfftf_ab(nx,ny,nq,ne,A,B)
+      implicit none
+      integer nx,ny,nq,ne
+      real A(*)
+      real B(*)
+
+      integer i,j,indx
+
+      indx = 1
+      do j=1,(ny*nq*ne)
+CDIR$ NOVECTOR
+         do i=nx,2,-1
+            B(indx+i) = A(indx+i-1)
+         end do
+         B(indx+1)    = 0.0
+         B(indx+nx+1) = 0.0
+         indx = indx + (nx+2)
+      end do
+
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	       D3dBs_(c,r,t)_SMul 	*	
+*     *					*
+*     ***********************************
+
+*  This routine performs the operation	C = scale * A
+* where scale is a real*8 number.
+
+      subroutine D3dBs_c_SMul(nb,scale,A,C)     
+      implicit none 
+      integer    nb
+      real       scale
+      complex A(*)
+      complex C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+      do i=1,nfft3d_map(nb)
+         C(i) = scale*A(i)
+      end do
+      return
+      end
+
+
+      subroutine D3dBs_c_SMul1(nb,scale,A)
+      implicit none 
+      integer    nb
+      real    scale
+      complex A(*)
+      
+#include "D3dB.fh"
+
+      integer i
+      
+      do i=1,nfft3d_map(nb)
+         A(i) = scale*A(i)
+      end do 
+      return 
+      end
+
+
+
+      subroutine D3dBs_r_SMul(nb,scale,A,C)     
+      implicit none 
+      integer nb
+      real scale
+      real A(*)
+      real C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         C(i) = scale*A(i)
+      end do
+!$OMP END DO
+      return
+      end 
+
+      subroutine D3dBs_r_SMul1(nb,scale,A)
+      implicit none
+      integer nb
+      real scale
+      real A(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         A(i) = scale*A(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+
+      subroutine D3dBs_t_SMul(nb,scale,A,C)     
+      implicit none 
+      integer nb
+      real scale
+      real A(*)
+      real C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+      do i=1,nfft3d_map(nb)
+         C(i) = scale*A(i)
+      end do
+      return
+      end 
+
+
+      subroutine D3dBs_t_SMul1(nb,scale,A)
+      implicit none
+      integer nb
+      real scale
+      real A(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+      do i=1,nfft3d_map(nb)
+         A(i) = scale*A(i)
+      end do
+      return
+      end
+
+
+
+      subroutine D3dBs_c_ZMul(nb,scale,A,C)     
+      implicit none 
+      integer    nb
+      complex scale
+      complex A(*)
+      complex C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+      do i=1,nfft3d_map(nb)
+         C(i) = scale*A(i)
+      end do
+      return
+      end
+
+      subroutine D3dBs_r_Power1(nb,y,A)
+      implicit none
+      integer nb
+      real  y
+      real A(*)
+
+#include "D3dB.fh"
+
+      integer ii
+
+      do ii=1,n2ft3d_map(nb)
+         A(ii) = A(ii)**y
+      end do
+      
+      return
+      end
+
+
+      subroutine D3dBs_rr_Power(nb,y,A,B)
+      implicit none
+      integer nb
+      real  y
+      real A(*)
+      real B(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+      do i=1,n2ft3d_map(nb)
+         B(i) = A(i)**y
+      end do
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	       D3dBs_ct_Sqr	 	*	
+*     *					*
+*     ***********************************
+
+*  This routine performs the operation	C = A * A
+
+      subroutine D3dBs_ct_Sqr(nb,A,C)     
+      implicit none 
+      integer    nb
+      complex A(*)
+      real    C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+      do i=1,nfft3d_map(nb)
+         C(i) = real(A(i))**2 + aimag(A(i))**2
+      end do
+      return
+      end
+
+*     ***********************************
+*     *					*
+*     *	       D3dBs_rr_Sqr	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_rr_Sqr(nb,A,C)     
+      implicit none 
+      integer nb
+      real A(*)
+      real C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         C(i) = A(i)**2
+      end do
+!$OMP END DO
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *        D3dBs_rr_SqrAdd          *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_rr_SqrAdd(nb,A,C)
+      implicit none
+      integer nb
+      real A(*)
+      real C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         C(i) = C(i) + A(i)**2
+      end do
+!$OMP END DO
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *        D3dBs_rr_Sqr1            *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_rr_Sqr1(nb,A)
+      implicit none
+      integer nb
+      real A(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         A(i) = A(i)**2
+      end do
+!$OMP END DO
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	       D3dBs_rr_Sqrt	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_rr_Sqrt(nb,A,C)     
+      implicit none 
+      integer nb
+      real A(*)
+      real C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+      do i=1,n2ft3d_map(nb)
+         C(i) = sqrt(A(i))
+      end do
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *        D3dB_rr_Sqrt1            *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_rr_Sqrt1(nb,A)
+      implicit none
+      integer nb
+      real A(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         A(i) = sqrt(A(i))
+      end do
+!$OMP END DO
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	       D3dBs_tt_Sqr	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_tt_Sqr(nb,A,C)     
+      implicit none 
+      integer nb
+      real A(*)
+      real C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+      do i=1,nfft3d_map(nb)
+         C(i) = A(i)**2
+      end do
+      return
+      end
+
+             
+*     ***********************************
+*     *					*
+*     *	         D3dBs_cc_dot  	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_cc_dot(nb,A,B,sumall)     
+      implicit none
+      integer nb 
+      complex A(*)
+      complex B(*)
+      real    sumall
+
+
+#include "D3dB.fh"
+
+      integer i,j,k,q,index,np,taskid,p
+      real    sum
+
+
+      call nwpw_timing_start(2)
+
+      call Parallel2d_np_i(np)
+
+*     **** sum up dot product on this node ****
+      sum = 0.0d0
+
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+*     ***** kx!=0 plane, so double count *****
+      do q=1,nq(nb)
+         do j=1,ny(nb)
+         do i=2,(nx(nb)/2+1)
+            index = (q-1)*(nx(nb)/2+1)*ny(nb) 
+     >            + (j-1)*(nx(nb)/2+1) + i
+            sum = sum + real(A(index)) * real(B(index))
+     >                + aimag(A(index)) * aimag(B(index))
+         end do
+         end do
+      end do
+      sum = sum*2.0d0
+
+*     ***** kx==0 plane, so single count *****
+      do q=1,nq(nb)
+         do j=1,ny(nb)
+            i=1
+            index = (q-1)*(nx(nb)/2+1)*ny(nb) + (j-1)*(nx(nb)/2+1) + 1
+            sum = sum + real(A(index))  * real(B(index))
+     >                + aimag(A(index)) * aimag(B(index))
+         end do
+      end do
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+      call Parallel2d_taskid_i(taskid)
+*     ***** kx!=0 plane, so double count *****
+      do index=1,nfft3d_map(nb)
+            sum = sum + real(A(index))  * real(B(index))
+     >                + aimag(A(index)) * aimag(B(index))
+      end do
+      sum = sum*2.0d0
+
+*     ***** kx==0 plane, so single count *****
+      do k=1,nz(nb)
+      do j=1,ny(nb)
+         i=1
+         call D3dB_ijktoindexp(1,i,j,k,index,p)
+         if (p.eq.taskid) then
+         sum = sum - real(A(index))  * real(B(index))
+     >             - aimag(A(index)) * aimag(B(index))
+         end if
+      end do
+      end do
+
+      end if
+      
+
+*     **** add up sums from other nodes ****
+      if (np.gt.1) then
+         call D3dBs_SumAll(sum)
+      end if
+
+      call nwpw_timing_end(2)
+
+      sumall = sum
+      return
+      end
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_cc_idot 	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_cc_idot(nb,A,B,sumall)     
+      implicit none
+      integer nb 
+      complex A(*)
+      complex B(*)
+      real    sumall
+
+
+#include "D3dB.fh"
+
+      integer i,j,k,q,index,np,taskid,p
+      real    sum
+
+
+      call nwpw_timing_start(2)
+
+c      call Parallel2d_np_i(np)
+
+*     **** sum up dot product on this node ****
+      sum = 0.0
+
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+*     ***** kx!=0 plane, so double count *****
+      do q=1,nq(nb)
+         do j=1,ny(nb)
+         do i=2,(nx(nb)/2+1)
+            index = (q-1)*(nx(nb)/2+1)*ny(nb) 
+     >            + (j-1)*(nx(nb)/2+1) + i
+            sum = sum + real(A(index))  * real(B(index))
+     >                + aimag(A(index)) * aimag(B(index))
+         end do
+         end do
+      end do
+      sum = sum*2.0d0
+
+*     ***** kx==0 plane, so single count *****
+      do q=1,nq(nb)
+         do j=1,ny(nb)
+            i=1
+            index = (q-1)*(nx(nb)/2+1)*ny(nb) + (j-1)*(nx(nb)/2+1) + 1
+            sum = sum + real(A(index))  * real(B(index))
+     >                + aimag(A(index)) * aimag(B(index))
+         end do
+      end do
+      
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+      call Parallel2d_taskid_i(taskid)
+*     ***** kx!=0 plane, so double count *****
+      do index=1,nfft3d_map(nb)
+            sum = sum + real(A(index))  * real(B(index))
+     >                + aimag(A(index)) * aimag(B(index))
+      end do
+      sum = sum*2.0d0
+
+*     ***** kx==0 plane, so single count *****
+      do k=1,nz(nb)
+      do j=1,ny(nb)
+         i=1
+         call D3dB_ijktoindexp(1,i,j,k,index,p)
+         if (p.eq.taskid) then
+         sum = sum - real(A(index))  * real(B(index))
+     >             - aimag(A(index)) * aimag(B(index))
+         end if
+      end do
+      end do
+
+      end if
+
+
+*     **** do not add up sums from other nodes ****
+       
+      call nwpw_timing_end(2)
+
+      sumall = sum
+      return
+      end
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_tt_dot  	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_tt_dot(nb,A,B,sumall)     
+      implicit none 
+      integer nb
+      real A(*)
+      real B(*)
+      real sumall
+
+#include "D3dB.fh"
+
+      integer i,j,k,q,index,np,nxh,taskid,p
+      real    sum
+
+      nxh=nx(nb)/2
+      call Parallel2d_np_i(np)
+
+*     **** sum up dot product on this node ****
+      sum = 0.0
+
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+*     ***** k!=0 plane, so double count *****
+      do q=1,nq(nb)
+         do j=1,ny(nb)
+         do i=2,(nxh+1)
+            index = (q-1)*(nxh+1)*ny(nb) + (j-1)*(nxh+1) + i
+            sum = sum + A(index)*B(index)
+         end do
+         end do
+      end do
+      sum = sum*2.0
+
+*     **** kx==0 plane, so single count *****
+      do q=1,nq(nb)
+         do j=1,ny(nb)
+            i=1
+            index = (q-1)*(nxh+1)*ny(nb) + (j-1)*(nxh+1) + 1
+            sum = sum + A(index)*B(index)
+         end do
+      end do
+
+      
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+      call Parallel2d_taskid_i(taskid)
+*     ***** kx!=0 plane, so double count *****
+      do index=1,nfft3d_map(nb)
+            sum = sum + A(index)*B(index)
+      end do
+      sum = sum*2.0
+
+*     ***** kx==0 plane, so single count *****
+      do k=1,nz(nb)
+      do j=1,ny(nb)
+         i=1
+         call D3dB_ijktoindexp(1,i,j,k,index,p)
+         if (p.eq.taskid) then
+         sum = sum - A(index)*B(index)
+         end if
+      end do
+      end do
+
+      end if
+      
+
+*     **** add up sums from other nodes ****
+      if (np.gt.1) then
+         call D3dBs_SumAll(sum)
+      end if
+
+      sumall = sum
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_tt_idot 	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_tt_idot(nb,A,B,sumall)     
+      implicit none 
+      integer nb
+      real A(*)
+      real B(*)
+      real sumall
+
+
+#include "D3dB.fh"
+
+      integer i,j,k,q,index,np,nxh,taskid,p
+      real    sum
+
+
+      call nwpw_timing_start(2)
+
+      nxh=nx(nb)/2
+c      call Parallel2d_np_i(np)
+
+*     **** sum up dot product on this node ****
+      sum = 0.0
+
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+*     ***** k!=0 plane, so double count *****
+      do q=1,nq(nb)
+         do j=1,ny(nb)
+         do i=2,(nxh+1)
+            index = (q-1)*(nxh+1)*ny(nb) + (j-1)*(nxh+1) + i
+            sum = sum + A(index)*B(index)
+         end do
+         end do
+      end do
+      sum = sum*2.0
+
+*     **** kx==0 plane, so single count *****
+      do q=1,nq(nb)
+         do j=1,ny(nb)
+            i=1
+            index = (q-1)*(nxh+1)*ny(nb) + (j-1)*(nxh+1) + 1
+            sum = sum + A(index)*B(index)
+         end do
+      end do
+      
+
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+      call Parallel2d_taskid_i(taskid)
+*     ***** kx!=0 plane, so double count *****
+      do index=1,nfft3d_map(nb)
+            sum = sum + A(index)*B(index)
+      end do
+      sum = sum*2.00
+
+*     ***** kx==0 plane, so single count *****
+      do k=1,nz(nb)
+      do j=1,ny(nb)
+         i=1
+         call D3dB_ijktoindexp(1,i,j,k,index,p)
+         if (p.eq.taskid) then
+         sum = sum - A(index)*B(index)
+         end if
+      end do
+      end do
+
+      end if
+
+
+*     **** !!!! do not add up sums from other nodes ****
+
+      call nwpw_timing_end(2)
+
+      sumall = sum
+      return
+      end
+
+
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_rr_dot  	 	*	
+*     *					*
+*     ***********************************
+*     shared memory output
+*     - sumall
+
+      subroutine D3dBs_rr_dot(nb,A,B,sumall)     
+      implicit none 
+      integer nb
+      real  A(*)
+      real  B(*)
+      real  sumall
+
+#include "D3dB.fh"
+
+      integer i,np
+      real    sum
+      common /D3dBs_RR_TSUM/ sum
+
+      call Parallel2d_np_i(np)
+
+*     **** sum up dot product on this node ****
+!$OMP MASTER
+      sum = 0.0
+!$OMP END MASTER
+!$OMP BARRIER
+!$OMP DO REDUCTION(+:sum)
+      do i=1,n2ft3d_map(nb)
+         sum = sum + A(i)*B(i)
+      end do
+!$OMP END DO
+
+
+*     **** add up sums from other nodes ****
+      if (np.gt.1) then
+         call D3dBs_SumAll(sum)
+      end if
+
+!$OMP MASTER
+      sumall = sum
+!$OMP END MASTER
+!$OMP BARRIER
+      return
+      end
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_rr_idot   	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_rr_idot(nb,A,B,sumall)     
+      implicit none 
+      integer nb
+      real  A(*)
+      real  B(*)
+      real  sumall
+
+#include "D3dB.fh"
+
+      integer i,np
+      real    sum
+      common /D3dBs_RR_TSUM/ sum
+
+
+*     **** sum up dot product on this node ****
+!$OMP MASTER
+      sum = 0.0
+!$OMP END MASTER
+!$OMP BARRIER
+!$OMP DO reduction(+:sum)
+      do i=1,n2ft3d_map(nb)
+         sum = sum + A(i)*B(i)
+      end do
+!$OMP END DO
+
+*     **** add up sums from other nodes ****
+*     if (np.gt.1) then
+*        call D3dB_SumAll(sum)
+*     end if
+
+!$OMP MASTER
+      sumall = sum
+!$OMP END MASTER
+!$OMP BARRIER
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_rrm_sym_dot      *       
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_rrm_sym_dot(nb,n,A,B,matrix)
+      implicit none
+      integer nb,n
+      real  A(*)
+      real  B(*)
+      real  matrix(n,n)
+
+#include "D3dB.fh"
+
+*     **** local variables ****
+      integer j,k
+      integer np
+
+      call nwpw_timing_start(2)
+      call Parallel2d_np_i(np)
+
+      do k=1,n
+        call SGEMM_OMP('T','N',k,1,n2ft3d(nb),
+     >             1.00,
+     >             A,n2ft3d(nb),
+     >             B(1+(k-1)*n2ft3d(nb)),n2ft3d(nb),
+     >             0.00,
+     >             matrix(1,k),k)
+      end do
+
+!$OMP DO
+      do k=1,n
+      do j=k+1,n
+        matrix(j,k) = matrix(k,j)
+      end do
+      end do
+!$OMP END DO
+
+      if (np.gt.1) call D3dBs_Vector_SumAll(n*n,matrix)
+      call nwpw_timing_end(2)
+      return
+      end
+
+
+
+
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_cc_Mul  	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_cc_Mul(nb,A,B,C)     
+      implicit none 
+      integer    nb
+      complex A(*)
+      complex B(*)
+      complex C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+      do i=1,nfft3d_map(nb)
+         C(i) = conjg(A(i)) * B(i)
+      end do
+
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_cc_Mul2          *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_cc_Mul2(nb,A,B)
+      implicit none
+      integer    nb
+      complex A(*)
+      complex B(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+      do i=1,nfft3d_map(nb)
+         B(i) = A(i) * B(i)
+      end do
+
+      return
+      end
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_lc_Mask 	 	*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_lc_Mask(nb,masker,A)
+      implicit none 
+      integer nb
+      logical masker(*)
+      complex A(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+      do i=1,nfft3d_map(nb)
+         if (masker(i)) A(i) = cmplx(0.0,0.0)
+      end do
+      return
+      end
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_lr_Mask  	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_lr_Mask(nb,masker,A)
+      implicit none 
+      integer nb
+      logical masker(*)
+      real    A(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+      do i=1,nfft3d_map(nb)
+         if (masker(i)) A(i) = 0.0
+      end do
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_tc_Mul  	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_tc_Mul(nb,A,B,C)     
+      implicit none 
+      integer nb
+      real    A(*)
+      complex B(*)
+      complex C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,nfft3d_map(nb)
+         C(i) = A(i) * B(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_tc_Mul2          *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_tc_Mul2(nb,A,B)
+      implicit none
+      integer nb
+      real    A(*)
+      complex B(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,nfft3d_map(nb)
+         B(i) = B(i) * A(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_rr_Mul  	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_rr_Mul(nb,A,B,C)     
+      implicit none 
+      integer nb
+      real A(*)
+      real B(*)
+      real C(*)
+      integer i,n
+
+#include "D3dB.fh"
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         C(i) = A(i) * B(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_rr_Mul2          *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_rr_Mul2(nb,A,B)
+      implicit none
+      integer nb
+      real A(*)
+      real B(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         B(i) = B(i) * A(i)
+      end do
+!$OMP END DO
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_cc_Sum  	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_cc_Sum(nb,A,B,C)     
+      implicit none 
+      integer nb
+      complex A(*)
+      complex B(*)
+      complex C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,nfft3d_map(nb)
+         C(i) = A(i) + B(i)
+      end do
+!$OMP END DO
+
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_cc_Sum2          *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_cc_Sum2(nb,A,B)
+      implicit none
+      integer    nb
+      complex A(*)
+      complex B(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,nfft3d_map(nb)
+         B(i) = B(i) + A(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_rr_Sum  	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_rr_Sum(nb,A,B,C)     
+      implicit none 
+      integer nb
+      real  A(*)
+      real  B(*)
+      real  C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         C(i) = B(i)+A(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_rr_Sum2          *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_rr_Sum2(nb,A,B)
+      implicit none
+      integer nb
+      real  A(*)
+      real  B(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         B(i) = B(i) + A(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_cc_Sub  	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_cc_Sub(nb,A,B,C)     
+      implicit none 
+      integer nb
+      complex A(*)
+      complex B(*)
+      complex C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+      do i=1,nfft3d_map(nb)
+         C(i) = A(i) - B(i)
+      end do
+
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_rr_Sub   	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_rr_Sub(nb,A,B,C)     
+      implicit none 
+
+#include "D3dB.fh"
+
+      integer nb
+      real  A(n2ft3d_map(nb))
+      real  B(n2ft3d_map(nb))
+      real  C(n2ft3d_map(nb))
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         C(i) = A(i) - B(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_rr_Sub2          *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_rr_Sub2(nb,A,B)
+      implicit none
+
+#include "D3dB.fh"
+
+      integer nb
+      real    A(n2ft3d_map(nb))
+      real    B(n2ft3d_map(nb))
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         B(i) = B(i) - A(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *         D3dBs_rr_Multiply2      *       
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_rr_Multiply2(nb,A,B)
+      implicit none 
+      integer nb
+      real  A(*)
+      real  B(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         B(i) = B(i)*A(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *       D3dBs_rrr_MultiplyAdd     *       
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_rrr_MultiplyAdd(nb,A,B,C)
+      implicit none
+      integer nb
+      real  A(*)
+      real  B(*)
+      real  C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         C(i) = C(i) + B(i)*A(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+
+
+*     ***********************************
+*     *					*
+*     *	        D3dBs_cc_zaxpy 	 	*	
+*     *					*
+*     ***********************************
+      subroutine D3dBs_cc_zaxpy(nb,alpha,A,B)     
+      implicit none 
+      integer nb
+      complex alpha
+      complex A(*)
+      complex B(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,nfft3d_map(nb)
+         B(i) = B(i) + alpha*A(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_cc_daxpy	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_cc_daxpy(nb,alpha,A,B)     
+      implicit none 
+      integer    nb
+      real    alpha
+      complex A(*)
+      complex B(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,nfft3d_map(nb)
+         B(i) = B(i) + alpha*A(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_rr_daxpy  	*	
+*     *					*
+*     ***********************************
+      subroutine D3dBs_rr_daxpy(nb,alpha,A,B)     
+      implicit none 
+      integer nb
+      real  alpha
+      real  A(*)
+      real  B(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         B(i) = B(i) + alpha* A(i)
+      end do
+!$OMP END DO
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_rr_Divide        *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_rr_Divide(nb,A,B,C)
+      implicit none
+      integer nb
+      real A(*)
+      real B(*)
+      real C(*)
+
+#include "D3dB.fh"
+
+      real eta
+      parameter (eta=1.0e-9)
+
+      integer index
+
+      !do q=1,nq(nb)
+      !do j=1,ny(nb)
+      !do i=1,nx(nb)
+CDIR$ NOVECTOR
+!$OMP DO
+      do index = 1,n2ft3d_map(nb)
+         !index = i + (j-1)*(nx(nb)+2) + (q-1)*(nx(nb)+2)*ny(nb)
+         if (abs(B(index)) .le. eta) then
+           C(index) = 0.00
+         else
+           C(index) = A(index) / B(index)
+         end if
+      end do
+!$OMP END DO
+      !end do
+      !end do
+      !end do
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_rr_Divide2       *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_rr_Divide2(nb,A,B)
+      implicit none
+      integer nb
+      real A(*)
+      real B(*)
+
+#include "D3dB.fh"
+
+      real eta
+      parameter (eta=1.0e-9)
+
+      integer index
+
+      !do q=1,nq(nb)
+      !do j=1,ny(nb)
+      !do i=1,nx(nb)
+CDIR$ NOVECTOR
+!$OMP DO
+      do index = 1,n2ft3d_map(nb)
+         !index = i + (j-1)*(nx(nb)+2) + (q-1)*(nx(nb)+2)*ny(nb)
+         if (abs(A(index)) .le. eta) then
+           B(index) = 0.0
+         else
+           B(index) = B(index) / A(index)
+         end if
+      end do
+!$OMP END DO
+      !end do
+      !end do
+      !end do
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_r_ABS            *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_ABS(nb,A,C)
+      implicit none
+      integer nb
+      real A(*)
+      real C(*)
+
+#include "D3dB.fh"
+
+      integer index
+
+      !do q=1,nq(nb)
+      !do j=1,ny(nb)
+      !do i=1,nx(nb)
+!$OMP DO
+      do index=1,n2ft3d_map(nb)
+         !index = i + (j-1)*(nx(nb)+2) + (q-1)*(nx(nb)+2)*ny(nb)
+         C(index) = abs(A(index))
+      end do
+!$OMP END DO
+      !end do
+      !end do
+      !end do
+      return
+      end
+
+      subroutine D3dBs_r_abs1(nb,A)
+      implicit none
+      integer nb
+      real A(*)
+
+#include "D3dB.fh"
+
+      integer index
+
+!$OMP DO
+      do index=1,n2ft3d_map(nb)
+         !index = i + (j-1)*(nx(nb)+2) + (q-1)*(nx(nb)+2)*ny(nb)
+         A(index) = abs(A(index))
+      end do
+!$OMP END DO
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_r_ABSMAX         *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_ABSMAX(nb,A,amax)
+      implicit none
+      integer nb
+      real A(*)
+      real amax
+
+#include "D3dB.fh"
+
+      integer index
+      real aa
+
+      amax = 0.0
+      do index=1,n2ft3d_map(nb)
+         !index = i + (j-1)*(nx(nb)+2) + (q-1)*(nx(nb)+2)*ny(nb)
+         aa = abs(A(index))
+         if (aa.gt.amax) amax = aa
+      end do
+      call D3dBs_MaxAll(amax)
+
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *         D3dBs_r_ZeroNegative    *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_r_ZeroNegative(nb,A)
+      implicit none
+      integer nb
+      real A(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         if (A(i).lt.0.0d0) A(i) = 0.0
+      end do
+!$OMP END DO
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_rr_Minus         *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_rr_Minus(nb,A,B,C)
+      implicit none
+      integer nb
+      real  A(*)
+      real  B(*)
+      real  C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,n2ft3d_map(nb)
+         C(i) = A(i) - B(i)
+      end do
+!$OMP END DO
+
+      return
+      end
+
+*     ***********************************
+*     *					*
+*     *          D3dBs_r_Zero_Ends0	*
+*     *					*
+*     ***********************************
+      subroutine D3dBs_r_Zero_Ends0(nb,A)
+      integer nb
+      real A(*) 
+
+#include "D3dB.fh"
+
+      integer j,k,q,index,taskid,p
+
+      !**** slab mapping ****
+      if (mapping.eq.1) then
+      do q=1,nq(nb)
+         do j=1,ny(nb)
+            index = (nx(nb)+1) + (j-1)*(nx(nb)+2) 
+     >                         + (q-1)*(nx(nb)+2)*(ny(nb))
+
+            A(index)   = 0.0
+            A(index+1) = 0.0
+         end do
+      end do
+
+
+      !**** hilbert mapping ****
+      else
+        call Parallel2d_taskid_i(taskid)
+        do k=1,nz(nb)
+        do j=1,ny(nb)
+
+         call D3dB_ijktoindex2p(nb,(nx(nb)+1),j,k,index,p)
+         if (p.eq.taskid) A(index) = 0.0
+
+         call D3dB_ijktoindex2p(nb,(nx(nb)+2),j,k,index,p)
+         if (p.eq.taskid) A(index) = 0.0
+
+        end do
+        end do
+      end if
+
+      if (n2ft3d_map(nb).lt.n2ft3d(nb)) then
+         call scopy((n2ft3d(nb)-n2ft3d_map(nb)),
+     >              0.0,0,A(n2ft3d_map(nb)+1),1)
+      end if
+
+      return
+      end
+
+
+
+
+
+*     ***********************************
+*     *					*
+*     *          D3dBs_r_Zero_Ends	*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_r_Zero_Ends(nb,A)
+      integer nb
+      real A(*) 
+
+#include "D3dB.fh"
+
+      integer j,k,q,index,taskid,p
+
+      !**** slab mapping ****
+      if (mapping.eq.1) then
+!$OMP DO
+      do q=1,nq(nb)
+         do j=1,ny(nb)
+            index = (nx(nb)+1) + (j-1)*(nx(nb)+2) 
+     >                         + (q-1)*(nx(nb)+2)*(ny(nb))
+
+            A(index)   = 0.0
+            A(index+1) = 0.0
+         end do
+      end do
+!$OMP END DO
+
+
+      !**** hilbert mapping ****
+      else
+        call Parallel2d_taskid_i(taskid)
+!$OMP DO
+        do k=1,nz(nb)
+        do j=1,ny(nb)
+
+         call D3dB_ijktoindex2p(nb,(nx(nb)+1),j,k,index,p)
+         if (p.eq.taskid) A(index) = 0.0
+
+         call D3dB_ijktoindex2p(nb,(nx(nb)+2),j,k,index,p)
+         if (p.eq.taskid) A(index) = 0.0
+
+        end do
+        end do
+!$OMP end DO
+      end if
+
+!$OMP MASTER
+      if (n2ft3d_map(nb).lt.n2ft3d(nb)) then
+         call scopy((n2ft3d(nb)-n2ft3d_map(nb)),
+     >              0.00,0,A(n2ft3d_map(nb)+1),1)
+      end if
+!$OMP END MASTER
+!$OMP BARRIER
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *         D3dBs_r_notZero_Ends    *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_notZero_Ends(nb,A)
+      integer nb
+      real A(*) 
+
+#include "D3dB.fh"
+
+      integer j,k,q,index,taskid,p
+
+      !**** slab mapping ****
+      if (mapping.eq.1) then
+      do q=1,nq(nb)
+         do j=1,ny(nb)
+            index = (nx(nb)+1) + (j-1)*(nx(nb)+2)
+     >                         + (q-1)*(nx(nb)+2)*(ny(nb))
+            A(index)   = 1.0
+            A(index+1) = 1.0
+         end do
+      end do
+
+
+      !**** hilbert mapping ****
+      else
+        call Parallel2d_taskid_i(taskid)
+        do k=1,nz(nb)
+        do j=1,ny(nb)
+
+         call D3dB_ijktoindex2p(nb,(nx(nb)+1),j,k,index,p)
+         if (p.eq.taskid) A(index) = 1.0
+
+         call D3dB_ijktoindex2p(nb,(nx(nb)+2),j,k,index,p)
+         if (p.eq.taskid) A(index) = 1.0
+
+        end do
+        end do
+      end if
+
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_r_dsum  	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_r_dsum(nb,A,sumall)     
+      implicit none
+      integer nb 
+      real  A(*)
+      real  sumall
+
+#include "D3dB.fh"
+
+      integer i,np
+      real    sum
+
+      call Parallel2d_np_i(np)
+
+*     **** sum up dot product on this node ****
+      sum = 0.0
+      do i=1,n2ft3d_map(nb)
+         sum = sum + A(i)
+      end do
+
+*     **** add up sums from other nodes ****
+      if (np.gt.1) then
+        call D3dB_SumAll(sum)
+      end if
+
+      sumall = sum
+
+      return
+      end
+
+*     ***********************************
+*     *					*
+*     *	         D3dBs_t_dsum  	 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_t_dsum(nb,A,sumall)     
+      implicit none 
+      integer nb
+      real  A(*)
+      real  sumall
+
+#include "D3dB.fh"
+
+      integer i,j,k,q,np,nxh,index,taskid,p
+      real sum
+
+      nxh = nx(nb)/2
+      call Parallel2d_np_i(np)
+
+*     **** sum up dot product on this node ****
+      sum = 0.0
+
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+*     ***** k!=0 plane so double count *****
+      do q=1,nq(nb)
+      do j=1,ny(nb)
+         do i=2,(nxh+1)
+            index = (q-1)*(nxh+1)*ny(nb) + (j-1)*(nxh+1) + i
+            sum = sum + A(index)
+         end do
+      end do
+      end do
+      sum = sum*2.0
+
+*     ***** k==0 plane, so single count *****
+      do q=1,nq(nb)
+      do j=1,ny(nb)
+         index = (q-1)*(nxh+1)*ny(nb) + (j-1)*(nxh+1) + 1
+         sum = sum + A(index)
+      end do
+      end do
+
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+      call Parallel2d_taskid_i(taskid)
+*     ***** kx!=0 plane, so double count *****
+      do index=1,nfft3d_map(nb)
+            sum = sum + A(index)
+      end do
+      sum = sum*2.0
+
+*     ***** kx==0 plane, so single count *****
+      do k=1,nz(nb)
+      do j=1,ny(nb)
+         i=1
+         call D3dB_ijktoindexp(nb,i,j,k,index,p)
+         if (p.eq.taskid) then
+         sum = sum - A(index)
+         end if
+      end do
+      end do
+
+      end if
+
+
+*     **** add up sums from other nodes ****
+      if (np.gt.1) then
+        call D3dBs_SumAll(sum)
+      end if
+
+      sumall = sum
+
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	     D3dBs_cc_Vector_dot 	*	
+*     *					*
+*     ***********************************
+      subroutine D3dBs_cc_Vector_dot(nb,nnfft3d,nn,ne,A,B,sumall) 
+      implicit none 
+      integer    nb
+      integer    nnfft3d,nn,ne
+      complex A(*)
+      complex B(*)
+      real    sumall(nn,nn)
+
+
+#include "D3dB.fh"
+
+      integer i,j,k,q,index,np,taskid,p
+      integer index1,index2
+      integer n,m,shift1,shift2
+      real    sum
+
+
+      call nwpw_timing_start(2)
+
+      call Parallel2d_np_i(np)
+
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+*     **** sum up dot product on this node ****
+      do n=1,ne
+      do m=n,ne
+
+        shift1 = (n-1)*nnfft3d
+        shift2 = (m-1)*nnfft3d
+        sum    = 0.0
+
+*       ***** kx!=0 plane, so double count *****
+        do q=1,nq(nb)
+           do j=1,ny(nb)
+           do i=2,(nx(nb)/2+1)
+              index = (q-1)*(nx(nb)/2+1)*ny(nb) 
+     >              + (j-1)*(nx(nb)/2+1) + i
+              index1 = index+shift1
+              index2 = index+shift2
+              sum = sum + real(A(index1))  * real(B(index2))
+     >                  + aimag(A(index1)) * aimag(B(index2))
+           end do
+           end do
+        end do
+        sum = sum*2.0
+
+*       ***** kx==0 plane, so single count *****
+        do q=1,nq(nb)
+           do j=1,ny(nb)
+              i=1
+              index = (q-1)*(nx(nb)/2+1)*ny(nb) 
+     >              + (j-1)*(nx(nb)/2+1) + 1
+              index1 = index+shift1
+              index2 = index+shift2
+              sum = sum + real(A(index1))  * real(B(index2))
+     >                  + aimag(A(index1)) * aimag(B(index2))
+           end do
+        end do
+
+        sumall(n,m) = sum
+        sumall(m,n) = sum
+      end do
+      end do
+
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+      call Parallel2d_taskid_i(taskid)
+*     **** sum up dot product on this node ****
+      do n=1,ne
+      do m=n,ne
+
+        shift1 = (n-1)*nnfft3d
+        shift2 = (m-1)*nnfft3d
+        sum    = 0.0
+
+*       ***** kx!=0 plane, so double count *****
+        do index=1,nfft3d_map(nb)
+            index1 = index+shift1
+            index2 = index+shift2
+            sum = sum + real(A(index1))  * real(B(index2))
+     >                + aimag(A(index1)) * aimag(B(index2))
+        end do
+        sum = sum*2.0
+
+*       ***** kx==0 plane, so single count *****
+        do k=1,nz(nb)
+        do j=1,ny(nb)
+         i=1
+         call D3dB_ijktoindexp(nb,i,j,k,index,p)
+         if (p.eq.taskid) then
+         index1 = index+shift1
+         index2 = index+shift2
+         sum = sum - real(A(index1))  * real(B(index2))
+     >             - aimag(A(index1)) * aimag(B(index2))
+         end if
+        end do
+        end do
+
+        sumall(n,m) = sum
+        sumall(m,n) = sum
+      end do
+      end do
+
+      end if
+
+
+*     **** add up sums from other nodes ****
+      if (np.gt.1) then
+         call D3dBs_Vector_SumAll(nn*ne,sumall)
+      end if
+
+      call nwpw_timing_end(2)
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *					*
+*     *	     D3dBs_cc_Vector_ndot 	*	
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_cc_Vector_ndot(nb,nnfft3d,ne,A,B,sumall)
+      implicit none 
+      integer    nb
+      integer    nnfft3d,ne
+      complex A(*)
+      complex B(*)
+      real    sumall(ne)
+
+
+#include "D3dB.fh"
+
+      integer i,j,k,q,index,np,taskid,p
+      integer index1,index2
+      integer n,shift1,shift2
+      real    sum
+
+
+      call nwpw_timing_start(2)
+
+      call Parallel2d_np_i(np)
+
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+*     **** sum up dot product on this node ****
+      do n=1,ne
+
+        shift1 = (n-1)*nnfft3d
+        shift2 = 0
+        sum    = 0.0
+*       ***** kx!=0 plane, so double count *****
+        do q=1,nq(nb)
+           do j=1,ny(nb)
+           do i=2,(nx(nb)/2+1)
+              index = (q-1)*(nx(nb)/2+1)*ny(nb) 
+     >              + (j-1)*(nx(nb)/2+1) + i
+              index1 = index+shift1
+              index2 = index+shift2
+              sum = sum + real(A(index1))  * real(B(index2))
+     >                  + aimag(A(index1)) * aimag(B(index2))
+           end do
+           end do
+        end do
+        sum = sum*2.0
+
+*       ***** kx==0 plane, so single count *****
+        do q=1,nq(nb)
+           do j=1,ny(nb)
+              i=1
+              index = (q-1)*(nx(nb)/2+1)*ny(nb) 
+     >              + (j-1)*(nx(nb)/2+1) + 1
+              index1 = index+shift1
+              index2 = index+shift2
+              sum = sum + real(A(index1))  * real(B(index2))
+     >                  + aimag(A(index1)) * aimag(B(index2))
+           end do
+        end do
+
+        sumall(n) = sum
+      end do
+
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+      call Parallel2d_taskid_i(taskid)
+*     **** sum up dot product on this node ****
+      do n=1,ne
+
+        shift1 = (n-1)*nnfft3d
+        shift2 = 0
+        sum    = 0.0
+
+*       ***** kx!=0 plane, so double count *****
+        do index=1,nfft3d_map(nb)
+            index1 = index+shift1
+            index2 = index+shift2
+            sum = sum + real(A(index1))  * real(B(index2))
+     >                + aimag(A(index1)) * aimag(B(index2))
+        end do
+        sum = sum*2.0
+
+*       ***** kx==0 plane, so single count *****
+        do k=1,nz(nb)
+        do j=1,ny(nb)
+         i=1
+         call D3dB_ijktoindexp(nb,i,j,k,index,p)
+         if (p.eq.taskid) then
+         index1 = index+shift1
+         index2 = index+shift2
+         sum = sum - real(A(index1))  * real(B(index2))
+     >             - aimag(A(index1)) * aimag(B(index2))
+         end if
+        end do
+        end do
+
+        sumall(n) = sum
+      end do
+
+      end if
+
+
+*     **** add up sums from other nodes ****
+      if (np.gt.1) then
+         call D3dBs_Vector_SumAll(ne,sumall)
+      end if
+
+      call nwpw_timing_end(2)
+
+      return
+      end
+
+
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_ic_Mul            *
+*     *                                 *
+*     ***********************************
+cpgi$r opt=1
+      subroutine D3dBs_ic_Mul(nb,A,B,C)
+      implicit none
+      integer    nb
+      real    A(*)
+      complex B(*)
+      complex C(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,nfft3d_map(nb)
+            C(i) = cmplx(0.0,A(i)) * B(i)
+      end do
+!$OMP END DO
+
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_ic_Mul2          *
+*     *                                 *
+*     ***********************************
+cpgi$r opt=1
+      subroutine D3dBs_ic_Mul2(nb,A,B)
+      implicit none
+      integer    nb
+      real    A(*)
+      complex B(*)
+
+#include "D3dB.fh"
+
+      integer i
+
+!$OMP DO
+      do i=1,nfft3d_map(nb)
+         B(i) = cmplx(0.0,A(i)) * B(i)
+      end do
+!$OMP END DO
+
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_r_Expand         *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_r_Expand(nb1,A,nb2,B)
+      implicit none
+      integer nb1
+      real    A(*)
+      integer nb2
+      real    B(*)
+
+#include "D3dB.fh"
+
+      integer i,j,q,index1,index2
+
+      if (mapping.eq.1) then
+      call Parallel_shared_vector_szero(.true.,
+     >                                 nq(nb2)*ny(nb2)*(nx(nb2)+2),B)
+!$OMP DO
+      do j=1,ny(nb1)
+      do q=1,nq(nb1)
+      do i=1,nx(nb1)
+         index1 = i + (j-1)*(nx(nb1)+2) + (q-1)*(nx(nb1)+2)*ny(nb1)
+         index2 = i + (j-1)*(nx(nb2)+2) + (q-1)*(nx(nb2)+2)*ny(nb2)
+         B(index2) = A(index1)
+      end do
+      end do
+      end do
+!$OMP END DO
+
+      else
+      call Parallel_shared_vector_szero(.true.,n2ft3d(nb2),B)
+!$OMP DO
+      do q=1,nq1(nb1)
+      do i=1,nx(nb1)
+         index1 = i + (q-1)*(nx(nb1)+2)
+         index2 = i + (q-1)*(nx(nb2)+2)
+         B(index2) = A(index1)
+      end do
+      end do
+!$OMP END DO
+      end if
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *          D3dBs_r_Contract       *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_r_Contract(nb2,B,nb1,A)
+      implicit none
+      integer nb2
+      real    B(*)
+      integer nb1
+      real    A(*)
+
+#include "D3dB.fh"
+
+      integer i,j,q,index1,index2
+
+      if (mapping.eq.1) then
+      call Parallel_shared_vector_szero(.true.,
+     >                                 nq(nb1)*ny(nb1)*(nx(nb1)+2),A)
+!$OMP DO
+      do j=1,ny(nb1)
+      do q=1,nq(nb1)
+      do i=1,nx(nb1)
+         index1 = i + (j-1)*(nx(nb1)+2) + (q-1)*(nx(nb1)+2)*ny(nb1)
+         index2 = i + (j-1)*(nx(nb2)+2) + (q-1)*(nx(nb2)+2)*ny(nb2)
+         A(index1) = B(index2)
+      end do
+      end do
+      end do
+!$OMP END DO
+
+      else
+      call Parallel_shared_vector_szero(.true.,n2ft3d(nb1),A)
+!$OMP DO
+      do q=1,nq1(nb1)
+      do i=1,nx(nb1)
+         index1 = i + (q-1)*(nx(nb1)+2)
+         index2 = i + (q-1)*(nx(nb2)+2)
+         A(index1) = B(index2)
+      end do
+      end do
+!$OMP END DO
+      end if
+      return
+      end
+
+
+      subroutine D3dBs_pfft_index1_copy(n,index,a,b)
+      implicit none
+      integer n
+      integer index(*)
+      complex a(*),b(*)
+      integer i
+
+#ifndef CRAY
+!DIR$ ivdep
+#endif
+!$OMP DO
+      do i=1,n
+        b(i) = a(index(i))
+      end do
+!$OMP END DO
+      return
+      end
+
+      subroutine D3dBs_pfft_index2_copy(n,index,a,b)
+      implicit none
+      integer n
+      integer index(*)
+      complex  a(*),b(*)
+      integer i
+#ifndef CRAY
+!DIR$ ivdep
+#endif
+!$OMP DO
+      do i=1,n
+        b(index(i)) = a(i)
+      end do
+!$OMP END DO NOWAIT
+      return
+      end
+
+
+      subroutine D3dBs_pfft_index2_zero(n,index,a)
+      implicit none
+      integer n
+      integer index(*)
+      complex a(*)
+      integer i
+#ifndef CRAY
+!DIR$ ivdep
+#endif
+!$OMP DO
+      do i=1,n
+        a(index(i)) = 0.0
+      end do
+!$OMP END DO
+      return
+      end
+
+
+
+      subroutine D3dBs_pfft_index2_copy_conjg(n,index,a,b)
+      implicit none
+      integer n
+      integer index(*)
+      complex  a(*),b(*)
+      integer i
+#ifndef CRAY
+!DIR$ ivdep
+#endif
+!$OMP DO
+      do i=1,n
+        b(index(i)) = conjg(a(i))
+      end do
+!$OMP END DO NOWAIT
+      return
+      end
+
diff --git a/src/nwpw/nwpwlib/D3dB/D3dBs_pfft.F b/src/nwpw/nwpwlib/D3dB/D3dBs_pfft.F
new file mode 100644
index 00000000000..f8fbd77bf66
--- /dev/null
+++ b/src/nwpw/nwpwlib/D3dB/D3dBs_pfft.F
@@ -0,0 +1,2966 @@
+
+#define NBLOCKS 3
+
+
+
+*     ***********************************
+*     *					*
+*     *	        D3dBs_cr_pfft3b		*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_cr_pfft3b(nb,nbb,A)
+
+*****************************************************
+*                                                   *
+*      This routine performs the operation of       *
+*      a three dimensional single precision complex *
+*      to complex inverse fft                       *
+*           A(nx,ny(nb),nz(nb)) <- FFT3^(-1)[A(kx,ky,kz)]   * 
+*                                                   *
+*      Entry - 					    *
+*              A: a column distribuded 3d block     *
+*              tmp: tempory work space must be at   *
+*                    least the size of (complex)    *
+*                    (nfft*nfft + 1) + 10*nfft      * 
+*                                                   *
+*       Exit - A is transformed and the imaginary   *
+*              part of A is set to zero             *
+*       uses - D3dBs_c_ptranspose_jk, scopy         *
+*                                                   *
+*****************************************************
+
+      implicit none
+      integer nb,nbb
+      complex  A(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+
+
+*     *** local variables ***
+      integer i,j,k,q,indx,ierr
+      integer nxh,nxhy,nxhz,indx0,indx1,indx2
+
+      
+      !integer tmp1(2),tmp2(2),tmp3(2)
+      integer tmp2(2),tmp3(2)
+      logical value
+      integer tid,nthr,offset
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
+
+      call nwpw_timing_start(1)
+      tid  = Parallel_threadid()
+      nthr = Parallel_nthreads()
+
+*     ***** allocate temporary space ****
+      !call D3dBs_nfft3d(nb,nfft3d)
+      value = BA_push_get(mt_scpl,(nfft3d(nb)),'ffttmp2',
+     >                    tmp2(2),tmp2(1))
+      value = value.and.
+     >      BA_push_get(mt_real,(n2ft3d(nb)),'ffttmp3',tmp3(2),tmp3(1))
+      if (.not. value) call errquit('out of stack memory',0, MA_ERR)
+
+       nxh = (nx(nb)/2+1)
+       nxhz = nxh*nz(nb)
+       nxhy = nxh*ny(nb)
+      
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+*     ********************************************
+*     ***         Do a transpose of A          ***
+*     ***      A(kx,kz,ky) <- A(kx,ky,kz)      ***
+*     ********************************************
+c     call D3dBs_c_stranspose_jk(nb,A,scpl_mb(tmp2(1)),real_mb(tmp3(1)))
+
+*     *************************************************
+*     ***     do fft along kz dimension             ***
+*     ***   A(kx,nz(nb),ky) <- fft1d^(-1)[A(kx,kz,ky)]  ***
+*     *************************************************
+
+      indx0 = 0
+      indx2 = 0
+      do q=1,nq(nb)
+      do i=1,nxh
+       indx2 = indx2 + 1
+       if (.not.log_mb(zero_row3(1,nbb)+indx2-1)) then
+
+#ifdef FFTW3
+         indx  = i + indx0
+         call fftw_execute_dft(splans(7,nb),A(indx),A(indx))
+
+#else
+         indx  = i + indx0
+         indx1 = indx
+         do k=1,nz(nb)
+            scpl_mb(tmp2(1)+k-1) = A(indx)
+            indx = indx + nxh
+         end do
+         call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb)))
+         do k=1,nz(nb)
+            A(indx1) = scpl_mb(tmp2(1)+k-1)
+            indx1 = indx1 + nxh
+         end do
+#endif
+
+       end if
+      end do
+      indx0 = indx0 + nxhz
+      end do
+
+*     ****************************************************
+*     ***         Do a ptranspose of A                 ***
+*     ***      A(kx,ky,nz(nb)) <- A(kx,nz(nb),ky)      ***
+*     ****************************************************
+      call D3dBs_c_ptranspose1_jk(nbb,A,scpl_mb(tmp2(1)),
+     >                                  real_mb(tmp3(1)))
+
+*     *************************************************************
+*     ***     do fft along ky dimension                         ***
+*     ***   A(kx,ny(nb),nz(nb)) <- fft1d^(-1)[A(kx,ky,nz(nb))]  ***
+*     *************************************************************
+    
+      indx0 = 0
+      indx2 = 0
+      do q=1,nq(nb)
+      do i=1,nxh
+        indx2 = indx2 + 1
+
+        if (.not.log_mb(zero_row2(1,nbb)+indx2-1)) then
+
+#ifdef FFTW3
+         indx  = i + indx0
+         call fftw_execute_dft(splans(8,nb),A(indx),A(indx))
+#else
+         indx  = i + indx0
+         indx1 = indx
+         do j=1,ny(nb)
+            scpl_mb(tmp2(1)+j-1) = A(indx)
+            indx = indx + nxh
+         end do
+         call scfftb(ny(nb),scpl_mb(tmp2(1)),scpl_mb(tmpy(1,nb)))
+         do j=1,ny(nb)
+            A(indx1) = scpl_mb(tmp2(1)+j-1)
+            indx1 = indx1 + nxh
+         end do
+#endif
+
+        end if
+      end do
+      indx0 = indx0 + nxhy
+      end do
+
+*     *************************************************
+*     ***     do fft along kx dimension             ***
+*     ***   A(nx(nb),ny(nb),nz(nb)) <- fft1d^(-1)[A(kx,ny(nb),nz(nb))]  ***
+*     *************************************************
+
+#ifdef FFTW3
+      call fftw_execute_dft_c2r(splans(3,nb),A,A)
+
+#else
+      call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A)
+      indx = 1
+      do q=1,nq(nb)
+      do j=1,ny(nb)
+         !indx = 1 + (j-1)*(nx(nb)/2+1) + (q-1)*(nx(nb)/2+1)*ny(nb)
+         call srfftb(nx(nb),A(indx),scpl_mb(tmpx(1,nb)))
+         indx = indx + nxh
+      end do
+      end do
+      call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A)
+#endif
+
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+
+
+*     *************************************************
+*     ***     do fft along kz dimension             ***
+*     ***   A(nz(nb),kx,ky) <- fft1d^(-1)[A(kz,kx,ky)]  ***
+*     *************************************************
+
+#ifdef FFTW3
+      indx = 1
+      do q=1,nq3(nb)
+         if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
+            call fftw_execute_dft(splans(17,nb),A(indx),A(indx))
+         end if
+         indx = indx + nz(nb)
+      end do
+#else
+
+      !indx = 1
+      offset = tid*(2*nz(nb)+15)
+      do q=tid+1,nq3(nb),nthr
+         if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
+            call scfftb(nz(nb),A(1+(q-1)*nz(nb)),
+     >                 scpl_mb(tmpz(1,nb)+offset))
+         end if
+         !indx = indx + nz(nb)
+      end do
+!$OMP BARRIER
+
+#endif
+
+      call D3dBs_c_ptranspose_ijk(nbb,3,A,
+     >                           scpl_mb(tmp2(1)),
+     >                           real_mb(tmp3(1)))
+
+*     *************************************************************
+*     ***     do fft along ky dimension                         ***
+*     ***   A(ny(nb),nz(nb),kx) <- fft1d^(-1)[A(ky,nz(nb),kx)]  ***
+*     *************************************************************
+
+#ifdef FFTW3
+      indx = 1
+      do q=1,nq2(nb)
+         if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
+            call fftw_execute_dft(splans(18,nb),A(indx),A(indx))
+         end if
+         indx = indx + ny(nb)
+      end do
+#else
+
+      !indx = 1
+      offset = tid*(2*ny(nb)+15)
+      do q=tid+1,nq2(nb),nthr
+         if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
+            call scfftb(ny(nb),A(1+(q-1)*ny(nb)),
+     >                  scpl_mb(tmpy(1,nb)+offset))
+         end if
+         !indx = indx + ny(nb)
+      end do
+!$OMP BARRIER
+
+#endif
+
+      call D3dBs_c_ptranspose_ijk(nbb,4,A,
+     >                           scpl_mb(tmp2(1)),
+     >                           real_mb(tmp3(1)))
+
+*     *********************************************************************
+*     ***     do fft along kx dimension                                 ***
+*     ***   A(nx(nb),ny(nb),nz(nb)) <- fft1d^(-1)[A(kx,ny(nb),nz(nb))]  ***
+*     *********************************************************************
+
+#ifdef FFTW3
+         call fftw_execute_dft_c2r(splans(13,nb),A,A)
+#else
+
+      !indx = 1
+      offset = tid*(2*nx(nb)+15)
+      call cshift1_sfftb(nx(nb),nq1(nb),1,1,A)
+      do q=tid+1,nq1(nb),nthr
+         call srfftb(nx(nb),A(1+(q-1)*nxh),
+     >              scpl_mb(tmpx(1,nb)+offset))
+         !indx = indx + nxh
+      end do
+!$OMP BARRIER
+      call zeroend_sfftb(nx(nb),nq1(nb),1,1,A)
+
+#endif
+
+      end if
+    
+*     **** deallocate temporary space  ****
+      value = BA_pop_stack(tmp3(2))
+      value = BA_pop_stack(tmp2(2))
+      !value = BA_pop_stack(tmp1(2))
+
+      call nwpw_timing_end(1)
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *					*
+*     *	        D3dBs_rc_pfft3f		*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_rc_pfft3f(nb,nbb,A)
+
+*****************************************************
+*                                                   *
+*      This routine performs the operation of       *
+*      a three dimensional a single precision       *
+*     complex to complex fft                        *
+*   A(kx,ky,kz) <- FFT3[A(nx(nb),ny(nb),nz(nb))]    * 
+*                                                   *
+*      Entry - 					    *
+*              A: a column distribuded 3d block     *
+*              tmp: tempory work space must be at   *
+*                    least the size of (complex)    *
+*                    (nfft*nfft + 1) + 10*nfft      * 
+*                                                   *
+*       Exit - A is transformed                     *
+*                                                   *
+*       uses - ptranspose1 subroutine               *
+*                                                   *
+*****************************************************
+
+      implicit none
+      integer nb,nbb
+      complex A(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+
+
+*     *** local variables ***
+      integer i,j,k,q,indx,indx1,ierr,indx2,indx0
+      integer nxh,nxhy,nxhz
+
+      !integer tmp1(2),tmp2(2),tmp3(2)
+      integer tmp2(2),tmp3(2)
+      logical value
+      integer tid,nthr,offset
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
+
+      call nwpw_timing_start(1)
+
+      tid  = Parallel_threadid()
+      nthr = Parallel_nthreads()
+
+*     ***** allocate temporary space ****
+      !call D3dBs_nfft3d(nb,nfft3d)
+      value = BA_push_get(mt_scpl,(nfft3d(nb)),'tmp2',tmp2(2),tmp2(1))
+      value = value.and.
+     >        BA_push_get(mt_real,(n2ft3d(nb)),'tmp3',tmp3(2),tmp3(1))
+      if (.not. value) call errquit('out of stack memory',0, MA_ERR)
+
+      nxh = (nx(nb)/2+1)
+      nxhz = nxh*nz(nb)
+      nxhy = nxh*ny(nb)
+
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+*     ****************************************************************
+*     ***     do fft along nx(nb) dimension                        ***
+*     ***   A(kx,ny(nb),nz(nb)) <- fft1d[A(nx(nb),ny(nb),nz(nb))]  ***
+*     ****************************************************************
+
+
+#ifdef FFTW3
+      call dfftw_execute_dft_r2c(splans(4,nb),A,A)
+
+#else
+      indx = 1
+      do q=1,nq(nb)
+      do j=1,ny(nb)
+         call srfftf(nx(nb),A(indx),scpl_mb(tmpx(1,nb)))
+         indx = indx + nxh
+      end do
+      end do
+      call cshift_sfftf(nx(nb),ny(nb),nq(nb),1,A)
+#endif
+
+
+*     ********************************************************
+*     ***     do fft along ny(nb) dimension                ***
+*     ***   A(kx,ky,nz(nb)) <- fft1d[A(kx,ny(nb),nz(nb))]  ***
+*     ********************************************************
+
+       indx0 = 0
+       indx2 = 0
+       do q=1,nq(nb)
+       do i=1,nxh
+        indx2 = indx2 + 1
+        if (.not.log_mb(zero_row2(1,nbb)+indx2-1)) then
+
+#ifdef FFTW3
+          indx  = i + indx0
+          call fftw_execute_dft(splans(9,nb),A(indx),A(indx))
+
+#else
+          indx  = i + indx0
+          indx1 = indx
+          do k=1,ny(nb)
+             scpl_mb(tmp2(1)+k-1) = A(indx)
+             indx = indx + nxh
+          end do
+          call scfftf(ny(nb),scpl_mb(tmp2(1)),scpl_mb(tmpy(1,nb)))
+          do k=1,ny(nb)
+             A(indx1) = scpl_mb(tmp2(1)+k-1)
+             indx1 = indx1 + nxh
+          end do
+#endif
+        end if
+       end do
+       indx0 = indx0 + nxhy
+       end do
+
+
+
+*     ****************************************************
+*     ***         Do a ptranspose of A                 ***
+*     ***      A(ky,nz(nb),ky) <- A(kx,ky,nz(nb))      ***
+*     ****************************************************
+      call D3dBs_c_ptranspose2_jk(nbb,A,scpl_mb(tmp2(1)),
+     >                                  real_mb(tmp3(1)))
+
+
+*     ********************************************
+*     ***     do fft along nz(nb) dimension        ***
+*     ***   A(kx,kz,ky) <- fft1d[A(kx,nz(nb),ky)]  ***
+*     ********************************************
+      
+       indx0 = 0
+       indx2 = 0
+       do q=1,nq(nb)
+       do i=1,nxh
+        indx2 = indx2 + 1
+        if (.not.log_mb(zero_row3(1,nbb)+indx2-1)) then
+ 
+#ifdef FFTW3
+          indx  = i + indx0
+          call fftw_execute_dft(splans(10,nb),A(indx),A(indx))
+
+#else
+          indx  = i + indx0
+          indx1 = indx
+          do k=1,nz(nb)
+             scpl_mb(tmp2(1)+k-1) = A(indx)
+             indx = indx + nxh
+          end do
+          call scfftf(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb)))
+          do k=1,nz(nb)
+             A(indx1) = scpl_mb(tmp2(1)+k-1)
+             indx1 = indx1 + nxh
+          end do
+#endif
+        end if
+       end do
+       indx0 = indx0 + nxhz
+       end do
+
+
+*     ********************************************
+*     ***         Do a transpose of A          ***
+*     ***      A(kx,ky,kz) <- A(kx,kz,ky)      ***
+*     ********************************************
+c     call D3dBs_c_transpose_jk(nb,A,scpl_mb(tmp2(1)),real_mb(tmp3(1)))
+
+
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+
+*     ********************************************
+*     ***     do fft along nx(nb) dimension        ***
+*     ***   A(kx,ny(nb),nz(nb)) <- fft1d[A(nx(nb),ny(nb),nz(nb))]  ***
+*     ********************************************
+
+#ifdef FFTW3
+          call fftw_execute_dft_r2c(splans(14,nb),A,A)
+
+#else
+      !indx = 1
+      offset = tid*(2*nx(nb)+15)
+      do q=tid+1,nq1(nb),nthr
+         call srfftf(nx(nb),A(1+(q-1)*nxh),scpl_mb(tmpx(1,nb)+offset))
+         !indx = indx + nxh
+      end do
+      call cshift_sfftf(nx(nb),nq1(nb),1,1,A)
+
+#endif
+
+      call D3dBs_c_ptranspose_ijk(nbb,1,A,
+     >                           scpl_mb(tmp2(1)),
+     >                           real_mb(tmp3(1)))
+
+*     ********************************************************
+*     ***     do fft along ny(nb) dimension                ***
+*     ***   A(ky,nz(nb),kx) <- fft1d[A(ny(nb),nz(nb),kx)]  ***
+*     ********************************************************
+
+#ifdef FFTW3
+      indx = 1
+      do q=1,nq2(nb)
+         if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
+            call fftw_execute_dft(splans(19,nb),A(indx),A(indx))
+         end if
+         indx = indx + ny(nb)
+      end do
+#else
+
+      !indx = 1
+      offset = tid*(2*ny(nb)+15)
+      do q=tid+1,nq2(nb),nthr
+         if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
+            call scfftf(ny(nb),A(1+(q-1)*ny(nb)),
+     >                 scpl_mb(tmpy(1,nb)+offset))
+         end if
+         !indx = indx + ny(nb)
+      end do
+!$OMP BARRIER
+
+#endif
+
+      call D3dBs_c_ptranspose_ijk(nbb,2,A,
+     >                            scpl_mb(tmp2(1)),
+     >                            real_mb(tmp3(1)))
+
+*     ************************************************
+*     ***     do fft along nz(nb) dimension        ***
+*     ***   A(kz,kx,ky) <- fft1d[A(nz(nb),kx,ky)]  ***
+*     ************************************************
+
+#ifdef FFTW3
+      indx = 1
+      do q=1,nq3(nb)
+         if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
+            call fftw_execute_dft(splans(20,nb),A(indx),A(indx))
+         end if
+         indx = indx + nz(nb)
+      end do
+#else
+
+      !indx = 1
+      offset = tid*(2*nz(nb)+15)
+      do q=tid+1,nq3(nb),nthr
+         if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
+            call scfftf(nz(nb),A(1+(q-1)*nz(nb)),
+     >                 scpl_mb(tmpz(1,nb)+offset))
+         end if
+         !indx = indx + nz(nb)
+      end do
+!$OMP BARRIER
+
+#endif
+
+      end if
+
+*     **** deallocate temporary space  ****
+      value = BA_pop_stack(tmp3(2))
+      value = BA_pop_stack(tmp2(2))
+
+      call nwpw_timing_end(1)
+      return
+      end
+
+
+
+
+
+
+*     ***********************************
+*     *					*
+*     *	        D3dBs_cr_mpfft3b	*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_cr_mpfft3b(nb,nbb,m,A)
+
+*****************************************************
+*                                                   *
+*      This routine performs the operation of       *
+*      a three dimensional single precision complex *
+*      to complex inverse fft                       *
+*    A(nx,ny(nb),nz(nb)) <- FFT3^(-1)[A(kx,ky,kz)]  * 
+*                                                   *
+*      Entry - 					    *
+*              A: a column distribuded 3d block     *
+*              tmp: tempory work space must be at   *
+*                    least the size of (complex)    *
+*                    (nfft*nfft + 1) + 10*nfft      * 
+*                                                   *
+*       Exit - A is transformed and the imaginary   *
+*              part of A is set to zero             *
+*       uses - D3dBs_c_ptranspose_jk, dcopy          *
+*                                                   *
+*****************************************************
+
+      implicit none
+      integer nb,nbb,m
+      complex  A(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+
+
+
+*     *** local variables ***
+      integer i,j,k,q,indx,ierr,ii,shift,shift0
+      integer nxh,nxhy,nxhz,indx0,indx1,indx2
+
+      
+      !integer tmp1(2),tmp2(2),tmp3(2)
+      integer tmp2(2),tmp3(2)
+      logical value
+
+
+      call nwpw_timing_start(1)
+
+*     ***** allocate temporary space ****
+      !call D3dBs_nfft3d(nb,nfft3d)
+      value = BA_push_get(mt_scpl,(nfft3d(nb)),'ffttmp2',
+     >                    tmp2(2),tmp2(1))
+      value = value.and.
+     >      BA_push_get(mt_real,(n2ft3d(nb)),'ffttmp3',tmp3(2),tmp3(1))
+      if (.not. value) call errquit('out of stack memory',0, MA_ERR)
+
+       nxh = (nx(nb)/2+1)
+       nxhz = nxh*nz(nb)
+       nxhy = nxh*ny(nb)
+      
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+
+      shift = 1
+      do ii=1,m
+      shift0=shift-1
+*     *****************************************************
+*     ***     do fft along kz dimension                 ***
+*     ***   A(kx,nz(nb),ky) <- fft1d^(-1)[A(kx,kz,ky)]  ***
+*     *****************************************************
+
+      indx0 = 0
+      indx2 = 0
+      do q=1,nq(nb)
+      do i=1,nxh
+       indx2 = indx2 + 1
+       if (.not.log_mb(zero_row3(1,nbb)+indx2-1)) then
+
+#ifdef FFTW3
+         indx = i+indx0+shift0
+         call fftw_execute_dft(splans(7,nb),A(indx),A(indx))
+
+#else
+         indx  = i + indx0
+         indx1 = indx
+         do k=1,nz(nb)
+            scpl_mb(tmp2(1)+k-1) = A(shift0+indx)
+            indx = indx + nxh
+         end do
+         call scfftb(nz(nb),scpl_mb(tmp2(1)),scpl_mb(tmpz(1,nb)))
+         do k=1,nz(nb)
+            A(shift0+indx1) = scpl_mb(tmp2(1)+k-1)
+            indx1 = indx1 + nxh
+         end do
+#endif
+
+       end if
+      end do
+      indx0 = indx0 + nxhz
+      end do
+
+
+*     ****************************************************
+*     ***         Do a ptranspose of A                 ***
+*     ***      A(kx,ky,nz(nb)) <- A(kx,nz(nb),ky)      ***
+*     ****************************************************
+      call D3dBs_c_ptranspose1_jk(nbb,A(shift),
+     >                           scpl_mb(tmp2(1)),
+     >                           real_mb(tmp3(1)))
+      shift = shift + nfft3d(nb)
+      end do
+
+      shift = 1
+      do ii=1,m
+      shift0 = shift-1
+*     *************************************************************
+*     ***     do fft along ky dimension                         ***
+*     ***   A(kx,ny(nb),nz(nb)) <- fft1d^(-1)[A(kx,ky,nz(nb))]  ***
+*     *************************************************************
+    
+      indx0 = 0
+      indx2 = 0
+      do q=1,nq(nb)
+      do i=1,nxh
+        indx2 = indx2 + 1
+
+        if (.not.log_mb(zero_row2(1,nbb)+indx2-1)) then
+
+#ifdef FFTW3
+         indx = i+indx0+shift0
+         call fftw_execute_dft(splans(8,nb),A(indx),A(indx))
+#else
+         indx  = i + indx0
+         indx1 = indx
+         do j=1,ny(nb)
+            scpl_mb(tmp2(1)+j-1) = A(shift0+indx)
+            indx = indx + nxh
+         end do
+         call scfftb(ny(nb),scpl_mb(tmp2(1)),scpl_mb(tmpy(1,nb)))
+         do j=1,ny(nb)
+            A(shift0+indx1) = scpl_mb(tmp2(1)+j-1)
+            indx1 = indx1 + nxh
+         end do
+#endif
+
+        end if
+      end do
+      indx0 = indx0 + nxhy
+      end do
+
+*     *********************************************************************
+*     ***     do fft along kx dimension                                 ***
+*     ***   A(nx(nb),ny(nb),nz(nb)) <- fft1d^(-1)[A(kx,ny(nb),nz(nb))]  ***
+*     *********************************************************************
+
+#ifdef FFTW3
+      call fftw_execute_dft_c2r(splans(3,nb),A(shift0),A(shift0))
+
+#else
+      call cshift1_sfftb(nx(nb),ny(nb),nq(nb),1,A(shift))
+      indx = 1
+      do q=1,nq(nb)
+      do j=1,ny(nb)
+         !indx = 1 + (j-1)*(nx(nb)/2+1) + (q-1)*(nx(nb)/2+1)*ny(nb)
+         call srfftb(nx(nb),A(shift0+indx),scpl_mb(tmpx(1,nb)))
+         indx = indx + nxh
+      end do
+      end do
+      call zeroend_sfftb(nx(nb),ny(nb),nq(nb),1,A(shift))
+#endif
+
+
+      shift = shift + nfft3d(nb)
+      end do
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+
+      shift = 1
+      do ii=1,m
+      shift0=shift-1
+
+*     *****************************************************
+*     ***     do fft along kz dimension                 ***
+*     ***   A(nz(nb),kx,ky) <- fft1d^(-1)[A(kz,kx,ky)]  ***
+*     *****************************************************
+
+      indx = 1
+      do q=1,nq3(nb)
+         if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
+
+#ifdef FFTW3
+         call fftw_execute_dft(splans(17,nb),
+     >                         A(indx+shift0),A(indx+shift0))
+#else
+         call scfftb(nz(nb),A(shift0+indx),scpl_mb(tmpz(1,nb)))
+#endif
+
+         end if
+         indx = indx + nz(nb)
+      end do
+
+      call D3dBs_c_ptranspose_ijk(nbb,3,A(shift),
+     >                           scpl_mb(tmp2(1)),
+     >                           real_mb(tmp3(1)))
+
+*     *************************************************************
+*     ***     do fft along ky dimension                         ***
+*     ***   A(ny(nb),nz(nb),kx) <- fft1d^(-1)[A(ky,nz(nb),kx)]  ***
+*     *************************************************************
+
+      indx = 1
+      do q=1,nq2(nb)
+         if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
+
+#ifdef FFTW3
+         call fftw_execute_dft(splans(18,nb),
+     >                          A(indx+shift0),A(indx+shift0))
+#else
+         call scfftb(ny(nb),A(shift0+indx),scpl_mb(tmpy(1,nb)))
+#endif
+
+         end if
+         indx = indx + ny(nb)
+      end do
+
+      call D3dBs_c_ptranspose_ijk(nbb,4,A(shift),
+     >                           scpl_mb(tmp2(1)),
+     >                           real_mb(tmp3(1)))
+
+*     *********************************************************************
+*     ***     do fft along kx dimension                                 ***
+*     ***   A(nx(nb),ny(nb),nz(nb)) <- fft1d^(-1)[A(kx,ny(nb),nz(nb))]  ***
+*     *********************************************************************
+
+#ifdef FFTW3
+      call fftw_execute_dft_c2r(splans(13,nb),A(shift0),A(shift0))
+
+#else
+      call cshift1_sfftb(nx(nb),nq1(nb),1,1,A(shift))
+      indx = 1
+      do q=1,nq1(nb)
+         !indx = 1 + (q-1)*(nx(nb)/2+1)
+         call srfftb(nx(nb),A(shift0+indx),scpl_mb(tmpx(1,nb)))
+         indx = indx + nxh
+      end do
+      call zeroend_sfftb(nx(nb),nq1(nb),1,1,A(shift))
+#endif
+
+      shift = shift + nfft3d(nb)
+      end do
+
+
+      end if
+    
+*     **** deallocate temporary space  ****
+      value = BA_pop_stack(tmp3(2))
+      value = BA_pop_stack(tmp2(2))
+      !value = BA_pop_stack(tmp1(2))
+
+      call nwpw_timing_end(1)
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *         D3dBs_pfftfx            *
+*     *                                 *
+*     ***********************************
+*
+*     do fft along nx(id) dimension       
+*
+*        A(kx,ny(id),nz(id)) <- fft1d[A(nx(id),ny(id),nz(id))] 
+*     
+
+      subroutine D3dBs_pfftfx(nbb,A,tmp1,tmp2,request,reqcnt)
+      implicit none
+      integer nbb
+      complex A(*)
+      complex tmp1(*)
+      complex tmp2(*)
+      integer    request(*),reqcnt
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+
+      !*** local variables ***
+      integer j,q,indx,nxh,id
+      integer tid,nthr,offset
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
+      tid  = Parallel_threadid()
+      nthr = Parallel_nthreads()
+
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+
+      nxh = (nx(id)/2+1)
+
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+      call nwpw_timing_start(31)
+
+#ifdef FFTW3
+      call dfftw_execute_dft_r2c(splans(4,id),A,A)
+
+#else
+
+#ifdef NUSE_OPENMP
+      call D3dBs_pfftfx_sub(ny(id)*nq(id),nx(id),nxh,
+     >                    scpl_mb(tmpx(1,id)),A)
+      call cshift_sfftf(nx(id),ny(id),nq(id),1,A)
+
+#else
+      indx = 1
+      do q=1,nq(id)
+      do j=1,ny(id)
+         call srfftf(nx(id),A(indx),scpl_mb(tmpx(1,id)))
+         indx = indx + nxh
+      end do
+      end do
+      call cshift_fftf(nx(id),ny(id),nq(id),1,A)
+#endif
+#endif
+      !call dcopy((nx(id)+2)*ny(id)*nq(id),A,1,tmp1,1)
+      call Parallel_shared_vector_scopy(.true.,
+     >                                  (nx(id)+2)*ny(id)*nq(id),A,tmp1)
+      call nwpw_timing_end(31)
+
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+      call nwpw_timing_start(31)
+
+
+#ifdef FFTW3
+      call fftw_execute_dft_r2c(splans(14,id),A,A)
+
+#else
+
+      offset = tid*(2*nx(id)+15)
+      do q=tid+1,nq1(id),nthr
+         indx = 1+(q-1)*nxh
+         call srfftf(nx(id),A(indx),scpl_mb(tmpx(1,id)+offset))
+      end do
+      call cshift_sfftf(nx(id),nq1(id),1,1,A)
+
+#endif
+
+      call nwpw_timing_end(31)
+      call nwpw_timing_start(32)
+      call D3dBs_c_ptranspose_ijk_start(nbb,1,A,tmp1,tmp2,
+     >                                 request,reqcnt,40)
+      call nwpw_timing_end(32)
+
+      end if
+
+      return
+      end
+
+      subroutine  D3dBs_pfftfx_sub(n,nx,nxh,tmpx,A)
+      implicit none
+      integer n,nx,nxh
+      real tmpx(2*nx+15)
+      real A(2*nxh,n)
+      integer i,indx
+
+      do i=1,n
+         call srfftf(nx,A(1,i),tmpx)
+      end do
+      return
+      end
+
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *         D3dBs_pfftfx0           *
+*     *                                 *
+*     ***********************************
+*
+*     do fft along nx(id) dimension       
+*
+*        A(kx,ny(id),nz(id)) <- fft1d[A(nx(id),ny(id),nz(id))] 
+*     
+
+      subroutine D3dBs_pfftfx0(nbb,tmp1,tmp2,request,reqcnt)
+      implicit none
+      integer nbb
+      complex tmp1(*)
+      complex tmp2(*)
+      integer    request(*),reqcnt
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+
+      !*** local variables ***
+      integer j,q,indx,nxh,id
+      integer tid,nthr,offset
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
+      tid  = Parallel_threadid()
+      nthr = Parallel_nthreads()
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+
+      nxh = (nx(id)/2+1)
+
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+      call nwpw_timing_start(31)
+
+#ifdef FFTW3
+      call fftw_execute_dft_r2c(splans(4,id),tmp1,tmp1)
+
+#else
+
+#ifdef NUSE_OPENMP
+      call D3dBs_pfftfx_sub(ny(id)*nq(id),nx(id),nxh,
+     >                      scpl_mb(tmpx(1,id)),tmp1)
+      call cshift_sfftf(nx(id),ny(id),nq(id),1,tmp1)
+
+#else
+      indx = 1
+      do q=1,nq(id)
+      do j=1,ny(id)
+         call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id)))
+         indx = indx + nxh
+      end do
+      end do
+      call cshift_sfftf(nx(id),ny(id),nq(id),1,tmp1)
+#endif
+#endif
+      call nwpw_timing_end(31)
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+      call nwpw_timing_start(31)
+
+#ifdef FFTW3
+      call fftw_execute_dft_r2c(splans(14,id),tmp1,tmp1)
+
+#else
+
+      offset = tid*(2*nx(id)+15)
+      do q=tid+1,nq1(id),nthr
+         indx = 1+(q-1)*nxh
+         call srfftf(nx(id),tmp1(indx),scpl_mb(tmpx(1,id)+offset))
+      end do
+      call cshift_sfftf(nx(id),nq1(id),1,1,tmp1)
+
+#endif
+
+      call nwpw_timing_end(31)
+      call nwpw_timing_start(32)
+      call D3dBs_c_ptranspose_ijk_start(nbb,1,tmp1,tmp2,tmp1,
+     >                                 request,reqcnt,40)
+      call nwpw_timing_end(32)
+
+      end if
+
+      return
+      end
+
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *         D3dBs_pfftfy            *
+*     *                                 *
+*     ***********************************
+*
+*     do fft along ny(id) dimension       
+*
+*        A(kx,ny(id),nz(id)) <- fft1d[A(nx(id),ny(id),nz(id))] 
+*     
+
+      subroutine D3dBs_pfftfy(nbb,tmp1,tmp2,request,reqcnt)
+      implicit none
+      integer nbb
+      complex tmp1(*)
+      complex tmp2(*)
+      integer request(*),reqcnt
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+
+
+      !*** local variables ***
+      integer i,j,k,indx,indx0,indx1,indx2,q,nxh,nxhy,id
+      integer tid,nthr,offset
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+      tid  = Parallel_threadid()
+      nthr = Parallel_nthreads()
+
+      nxh = (nx(id)/2+1)
+      nxhy = nxh*ny(id)
+
+
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+      call nwpw_timing_start(31)
+
+*     ********************************************************
+*     ***     do fft along ny(id) dimension                ***
+*     ***   A(kx,ky,nz(id)) <- fft1d[A(kx,ny(id),nz(id))]  ***
+*     ********************************************************
+
+#ifdef FFTW3
+       indx0 = 0
+       indx2 = 0
+       do q=1,nq(id)
+       do i=1,nxh
+        indx2 = indx2 + 1
+        if (.not.log_mb(zero_row2(1,nbb)+indx2-1)) then
+          indx  = i + indx0
+          call fftw_execute_dft(splans(9,1),tmp1(indx),tmp1(indx))
+        end if
+       end do
+       indx0 = indx0 + nxhy
+       end do
+
+#else
+       indx0 = 0
+       indx2 = 0
+       do q=1,nq(id)
+       do i=1,nxh
+        indx2 = indx2 + 1
+        if (.not.log_mb(zero_row2(1,nbb)+indx2-1)) then
+          indx  = i + indx0
+          indx1 = indx
+          do k=1,ny(id)
+             tmp2(k) = tmp1(indx)
+             indx = indx + nxh
+          end do
+          call scfftf(ny(id),tmp2,scpl_mb(tmpy(1,id)))
+          do k=1,ny(id)
+             tmp1(indx1) = tmp2(k)
+             indx1 = indx1 + nxh
+          end do
+        end if
+       end do
+       indx0 = indx0 + nxhy
+       end do
+#endif
+
+
+*     ****************************************************
+*     ***         Do a ptranspose of A                 ***
+*     ***      A(ky,nz(id),ky) <- A(kx,ky,nz(id))      ***
+*     ****************************************************
+      call nwpw_timing_end(31)
+      call nwpw_timing_start(32)
+      call D3dBs_c_ptranspose2_jk_start(nbb,tmp1,tmp2,tmp1,
+     >                                  request,reqcnt,41)
+      call nwpw_timing_end(32)
+
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+      call nwpw_timing_start(32)
+      call D3dBs_c_ptranspose_ijk_end(nbb,1,tmp1,tmp2,request,reqcnt)
+      call nwpw_timing_end(32)
+      call nwpw_timing_start(31)
+
+*     ********************************************************
+*     ***     do fft along ny(id) dimension                ***
+*     ***   A(ky,nz(id),kx) <- fft1d[A(ny(id),nz(id),kx)]  ***
+*     ********************************************************
+
+#ifdef FFTW3
+      indx = 1
+      do q=1,nq2(id)
+         if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
+         call fftw_execute_dft(splans(19,1),tmp1(indx),tmp1(indx))
+         end if
+         indx = indx + ny(id)
+      end do
+#else
+
+      !indx = 1
+      offset = tid*(2*ny(id)+15)
+      do q=tid+1,nq2(id),nthr
+         indx = 1+(q-1)*ny(id)
+         if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
+            call scfftf(ny(id),tmp1(indx),scpl_mb(tmpy(1,id)+offset))
+         end if
+         !indx = indx + ny(id)
+      end do
+!$OMP BARRIER
+
+#endif
+
+      call nwpw_timing_end(31)
+      call nwpw_timing_start(32)
+      call D3dBs_c_ptranspose_ijk_start(nbb,2,tmp1,tmp2,tmp1,
+     >                                  request,reqcnt,42)
+      call nwpw_timing_end(32)
+
+
+      end if
+
+      return
+      end
+
+      subroutine  D3dBs_pfftfy_sub2(n,ny,row2,tmpy,A)
+      implicit none
+      integer n,ny
+      logical    row2(n)
+      real     tmpy(4*ny+15)
+      real     A(2*ny,n)
+      integer i
+      do i=1,n
+         if (.not.row2(i)) then
+            call scfftf(ny,A(1,i),tmpy)
+         end if
+      end do
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *         D3dBs_pfftfz            *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_pfftfz(nbb,tmp1,tmp2,request,reqcnt)
+      implicit none
+      integer nbb
+      complex tmp1(*)
+      complex tmp2(*)
+      integer request(*),reqcnt
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+
+
+      !*** local variables ***
+      integer i,k,q,nxh,nxhz,id
+      integer indx,indx0,indx1,indx2
+      integer tid,nthr,offset
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+      tid  = Parallel_threadid()
+      nthr = Parallel_nthreads()
+
+      nxh = (nx(id)/2+1)
+      nxhz = nxh*nz(id)
+
+
+
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+
+      call nwpw_timing_start(32)
+      call D3dBs_c_ptranspose2_jk_end(nbb,tmp2,tmp1,request,reqcnt)
+      call nwpw_timing_end(32)
+      call nwpw_timing_start(31)
+
+*     ************************************************
+*     ***     do fft along nz(id) dimension        ***
+*     ***   A(kx,kz,ky) <- fft1d[A(kx,nz(id),ky)]  ***
+*     ************************************************
+
+
+       indx0 = 0
+       indx2 = 0
+       do q=1,nq(id)
+       do i=1,nxh
+        indx2 = indx2 + 1
+        if (.not.log_mb(zero_row3(1,nbb)+indx2-1)) then
+
+#ifdef FFTW3
+          indx  = i + indx0
+          call fftw_execute_dft(splans(10,1),tmp2(indx),tmp2(indx))
+
+#else
+          indx  = i + indx0
+          indx1 = indx
+          do k=1,nz(id)
+             tmp1(k) = tmp2(indx)
+             indx = indx + nxh
+          end do
+          call scfftf(nz(id),tmp1,scpl_mb(tmpz(1,id)))
+          do k=1,nz(id)
+             tmp2(indx1) = tmp1(k)
+             indx1 = indx1 + nxh
+          end do
+#endif
+
+        end if
+       end do
+       indx0 = indx0 + nxhz
+       end do
+      call nwpw_timing_end(31)
+
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+      call nwpw_timing_start(32)
+      call D3dBs_c_ptranspose_ijk_end(nbb,2,tmp2,tmp1,request,reqcnt)
+      call nwpw_timing_end(32)
+      call nwpw_timing_start(31)
+
+*     ************************************************
+*     ***     do fft along nz(id) dimension        ***
+*     ***   A(kz,kx,ky) <- fft1d[A(nz(id),kx,ky)]  ***
+*     ************************************************
+
+#ifdef FFTW3
+      indx = 1
+      do q=1,nq3(id)
+         if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
+            call fftw_execute_dft(splans(20,1),tmp2(indx),tmp2(indx))
+         end if
+         indx = indx + nz(id)
+      end do
+#else
+
+      !indx = 1
+      offset = tid*(2*nz(id)+15)
+      do q=tid+1,nq3(id),nthr
+         indx = 1+(q-1)*nz(id)
+         if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
+            call scfftf(nz(id),tmp2(indx),scpl_mb(tmpz(1,id)+offset))
+         end if
+         !indx = indx + nz(id)
+      end do
+!$OMP BARRIER
+
+#endif
+      call nwpw_timing_end(31)
+
+      end if
+
+      call nwpw_timing_start(32)
+      call Packs_c_pack_start(nbb,tmp2,tmp1,request,reqcnt,43)
+      call nwpw_timing_end(32)
+
+      return
+      end
+
+      subroutine  D3dBs_pfftfz_sub2(n,nz,row3,tmpz,A)
+      implicit none
+      integer n,nz
+      logical row3(n)
+      real tmpz(4*nz+15)
+      real A(2*nz,n)
+      integer i
+      do i=1,n
+         if (.not.row3(i)) then
+            call scfftf(nz,A(1,i),tmpz)
+         end if
+      end do
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *        D3dBs_pfftf_final        *
+*     *                                 *
+*     ***********************************
+*
+
+      subroutine D3dBs_pfftf_final(nbb,tmp1,tmp2,request,reqcnt)
+      implicit none
+      integer nbb
+      complex tmp1(*)
+      complex tmp2(*)
+      integer request(*),reqcnt
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      call nwpw_timing_start(32)
+      call Packs_c_pack_end(nbb,tmp2,request,reqcnt)
+      call nwpw_timing_end(32)
+
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *         D3dBs_pfftf_step        *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_pfftf_step(step,nbb,A,tmp1,tmp2,request,reqcnt)
+      implicit none
+      integer step
+      integer nbb
+      complex A(*)
+      complex tmp1(*)
+      complex tmp2(*)
+      integer request(*),reqcnt
+
+     
+      if (step.eq.1) then
+         call D3dBs_pfftfx(nbb,A,tmp1,tmp2,request,reqcnt)
+      else if (step.eq.2) then
+         call D3dBs_pfftfy(nbb,tmp1,tmp2,request,reqcnt)
+      else if (step.eq.3) then
+         call D3dBs_pfftfz(nbb,tmp1,tmp2,request,reqcnt)
+      else if (step.eq.4) then
+         call D3dBs_pfftf_final(nbb,tmp1,tmp2,request,reqcnt)
+      end if
+!$OMP BARRIER
+
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *     D3dBs_pfftf_step_center     *
+*     *                                 *
+*     ***********************************
+      subroutine D3dBs_pfftf_step_center(center,step,nbb,A,tmp1,tmp2,
+     >                                  request,reqcnt)
+      implicit none
+      integer center(3)
+      integer step
+      integer nbb
+      complex A(*)
+      complex tmp1(*)
+      complex tmp2(*)
+      integer request(*),reqcnt
+
+      if (step.eq.1) then
+         call D3dBs_r_1to3_Contract_start3(center,A,tmp2,request,reqcnt)
+      else if (step.eq.2) then
+         call D3dBs_r_1to3_Contract_mid3(tmp2,tmp1,request,reqcnt)
+      else if (step.eq.3) then
+         call D3dBs_r_1to3_Contract_final3(tmp1,tmp2,request,reqcnt)
+
+      else if (step.eq.4) then
+         call D3dBs_pfftfx0(nbb,tmp2,tmp1,request,reqcnt)
+      else if (step.eq.5) then
+         call D3dBs_pfftfy(nbb,tmp1,tmp2,request,reqcnt)
+      else if (step.eq.6) then
+         call D3dBs_pfftfz(nbb,tmp1,tmp2,request,reqcnt)
+      else if (step.eq.7) then
+         call D3dBs_pfftf_final(nbb,tmp1,tmp2,request,reqcnt)
+      end if
+
+!$OMP BARRIER
+
+      return
+      end
+
+
+
+
+
+
+*     ***********************************
+*     *					*
+*     *	        D3dBs_pfftbz		*
+*     *					*
+*     ***********************************
+
+*                                                  
+*      This routine performs the operation of      
+*      a three dimensional single precision complex to complex     
+*      inverse fft                                
+*           A(nx,ny(id),nz(id)) <- FFT3^(-1)[A(kx,ky,kz)]  
+*                                                  
+*      Entry -                                     
+*              A: a column distribuded 3d block    
+*              tmp: tempory work space must be at  
+*                    least the size of (complex)   
+*                    (nfft*nfft + 1) + 10*nfft     
+*                                               
+*       Exit - A is transformed and the imaginary
+*              part of A is set to zero          
+*       uses - D3dBs_c_ptranspose_jk, dcopy        
+*                                                  
+
+
+      subroutine D3dBs_pfftbz(nbb,tmp1,tmp2,request,reqcnt)
+      implicit none
+      integer nbb
+      complex  tmp1(*)
+      complex  tmp2(*)
+      integer  request(*),reqcnt
+      
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+
+
+
+*     *** local variables ***
+      integer i,k,q,indx,ierr,id
+      integer nxh,nxhz,indx0,indx1,indx2,tid,nthr
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+      tid  = Parallel_threadid()
+      nthr = Parallel_nthreads()
+
+       nxh = (nx(id)/2+1)
+       nxhz = nxh*nz(id)
+      
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+
+      call nwpw_timing_start(31)
+*     *****************************************************
+*     ***     do fft along kz dimension                 ***
+*     ***   A(kx,nz(id),ky) <- fft1d^(-1)[A(kx,kz,ky)]  ***
+*     *****************************************************
+
+      indx0 = 0
+      indx2 = 0
+      do q=1,nq(id)
+      do i=1,nxh
+       indx2 = indx2 + 1
+       if (.not.log_mb(zero_row3(1,nbb)+indx2-1)) then
+
+#ifdef FFTW3
+         indx  = i + indx0
+         call fftw_execute_dft(splans(7,1),tmp1(indx),tmp1(indx))
+#else
+
+         indx  = i + indx0
+         indx1 = indx
+         do k=1,nz(id)
+            tmp2(k) = tmp1(indx)
+            indx = indx + nxh
+         end do
+         call scfftb(nz(id),tmp2,scpl_mb(tmpz(1,id)))
+         do k=1,nz(id)
+            tmp1(indx1) = tmp2(k)
+            indx1 = indx1 + nxh
+         end do
+#endif
+       end if
+      end do
+      indx0 = indx0 + nxhz
+      end do
+
+*     ****************************************************
+*     ***         Do a ptranspose of A                 ***
+*     ***      A(kx,ky,nz(id)) <- A(kx,nz(id),ky)      ***
+*     ****************************************************
+      call nwpw_timing_end(31)
+      call nwpw_timing_start(32)
+      call D3dBs_c_ptranspose1_jk_start(nbb,tmp1,tmp2,tmp1,
+     >                                  request,reqcnt,44)
+      call nwpw_timing_end(32)
+
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+
+
+      call nwpw_timing_start(31)
+*     *************************************************
+*     ***     do fft along kz dimension             ***
+*     ***   A(nz(id),kx,ky) <- fft1d^(-1)[A(kz,kx,ky)]  ***
+*     *************************************************
+
+#ifdef FFTW3
+      indx = 1
+      do q=1,nq3(id)
+         if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
+            call fftw_execute_dft(splans(17,1),tmp1(indx),tmp1(indx))
+         end if
+         indx = indx + nz(id)
+      end do
+#else
+
+
+      !indx = 1
+      do q=1+tid,nq3(id),nthr
+         indx = 1 + (q-1)*nz(id)
+         if (.not.log_mb(zero_row3(1,nbb)+q-1)) then
+            call scfftb(nz(id),tmp1(indx),
+     >                 scpl_mb(tmpz(1,id)+tid*(2*nz(id)+15)))
+         end if
+         !indx = indx + nz(id)
+      end do
+!$OMP BARRIER
+
+#endif
+
+      call nwpw_timing_end(31)
+      call nwpw_timing_start(32)
+      call D3dBs_c_ptranspose_ijk_start(nbb,3,tmp1,tmp2,tmp1,
+     >                                  request,reqcnt,45)
+      call nwpw_timing_end(32)
+
+      end if
+      return
+      end
+
+      subroutine  D3dBs_pfftbz_sub2(n,nz,row3,tmpz,A)
+      implicit none
+      integer n,nz
+      logical row3(n)
+      real    tmpz(4*nz+15)
+      real    A(2*nz,n)
+      integer i
+      do i=1,n
+         if (.not.row3(i)) then
+            call scfftb(nz,A(1,i),tmpz)
+         end if
+      end do
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	        D3dBs_pfftby		*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_pfftby(nbb,tmp1,tmp2,request,reqcnt)
+      implicit none
+      integer nbb
+      complex tmp1(*)
+      complex tmp2(*)
+      integer request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+
+
+*     *** local variables ***
+      integer i,j,q,indx,ierr,id
+      integer nxh,nxhy,indx0,indx1,indx2,tid,nthr
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
+       if (nbb.lt.2) then
+          id = 1
+       else
+          id = 3
+       end if
+      
+       tid  = Parallel_threadid()
+       nthr = Parallel_nthreads()
+
+       nxh = (nx(id)/2+1)
+       nxhy = nxh*ny(id)
+      
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+
+
+*     ********************************************
+*     ***         Do a ptranspose of A          ***
+*     ***      A(kx,ky,nz(id)) <- A(kx,nz(id),ky)      ***
+*     ********************************************
+      call nwpw_timing_start(32)
+      call D3dBs_c_ptranspose1_jk_end(nbb,tmp2,tmp1,request,reqcnt)
+      call nwpw_timing_end(32)
+      call nwpw_timing_start(31)
+
+*     *************************************************************
+*     ***     do fft along ky dimension                         ***
+*     ***   A(kx,ny(id),nz(id)) <- fft1d^(-1)[A(kx,ky,nz(id))]  ***
+*     *************************************************************
+    
+      indx0 = 0
+      indx2 = 0
+      do q=1,nq(id)
+      do i=1,nxh
+        indx2 = indx2 + 1
+
+        if (.not.log_mb(zero_row2(1,nbb)+indx2-1)) then
+
+#ifdef FFTW3
+         indx  = i + indx0
+         call fftw_execute_dft(splans(8,id),tmp2(indx),tmp2(indx))
+
+#else
+         indx  = i + indx0
+         indx1 = indx
+         do j=1,ny(id)
+            tmp1(j) = tmp2(indx)
+            indx = indx + nxh
+         end do
+         call scfftb(ny(id),tmp1,scpl_mb(tmpy(1,id)))
+         do j=1,ny(id)
+            tmp2(indx1) = tmp1(j)
+            indx1 = indx1 + nxh
+         end do
+#endif
+
+        end if
+      end do
+      indx0 = indx0 + nxhy
+      end do
+
+      call nwpw_timing_end(31)
+
+
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+
+      call nwpw_timing_start(32)
+      call D3dBs_c_ptranspose_ijk_end(nbb,3,tmp2,tmp1,request,reqcnt)
+
+      call nwpw_timing_end(32)
+      call nwpw_timing_start(31)
+*     *************************************************************
+*     ***     do fft along ky dimension                         ***
+*     ***   A(ny(id),nz(id),kx) <- fft1d^(-1)[A(ky,nz(id),kx)]  ***
+*     *************************************************************
+
+#ifdef FFTW3
+      indx = 1
+      do q=1,nq2(id)
+         if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
+            call fftw_execute_dft(splans(18,id),tmp2(indx),tmp2(indx))
+         end if
+         indx = indx + ny(id)
+      end do
+#else
+      do q=1+tid,nq2(id),nthr
+         indx = 1 + (q-1)*ny(id)
+         if (.not.log_mb(zero_row2(1,nbb)+q-1)) then
+            call scfftb(ny(id),tmp2(indx),
+     >                 scpl_mb(tmpy(1,id)+tid*(2*ny(id)+15)))
+         end if
+      end do
+!$OMP BARRIER
+
+#endif
+
+      call nwpw_timing_end(31)
+      call nwpw_timing_start(32)
+      call D3dBs_c_ptranspose_ijk_start(nbb,4,tmp2,tmp1,tmp2,
+     >                                  request,reqcnt,46)
+      call nwpw_timing_end(32)
+
+
+      end if
+
+      return
+      end
+
+      subroutine  D3dBs_pfftby_sub2(n,ny,row2,tmpy,A)
+      implicit none
+      integer n,ny
+      logical row2(n)
+      real    tmpy(4*ny+15)
+      real    A(2*ny,n)
+      integer i
+      do i=1,n
+         if (.not.row2(i)) then
+            call scfftb(ny,A(1,i),tmpy)
+         end if
+      end do
+      return
+      end
+
+
+
+
+
+*     ***********************************
+*     *					*
+*     *	        D3dBs_pfftbx		*
+*     *					*
+*     ***********************************
+
+      subroutine D3dBs_pfftbx(nbb,tmp1,tmp2,request,reqcnt)
+      implicit none
+      integer nbb
+      complex  tmp1(*)
+      complex  tmp2(*)
+      integer  request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+      integer tmpx(2,NBLOCKS),tmpy(2,NBLOCKS),tmpz(2,NBLOCKS)
+      common    / D3dBs_fft / tmpx,tmpy,tmpz
+
+
+
+*     *** local variables ***
+      integer j,q,indx,ierr,id
+      integer nxh,tid,nthr
+
+*     **** external functions ****
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+      tid  = Parallel_threadid()
+      nthr = Parallel_nthreads()
+
+      nxh = (nx(id)/2+1)
+      
+      !**********************
+      !**** slab mapping ****
+      !**********************
+      if (mapping.eq.1) then
+
+      call nwpw_timing_start(31)
+*     *********************************************************************
+*     ***     do fft along kx dimension                                 ***
+*     ***   A(nx(id),ny(id),nz(id)) <- fft1d^(-1)[A(kx,ny(id),nz(id))]  ***
+*     *********************************************************************
+
+
+#ifdef FFTW3
+      call fftw_execute_dft_c2r(splans(3,id),tmp2,tmp2)
+
+#else
+#ifdef NUSE_OPENMP
+      call cshift1_sfftb(nx(id),ny(id),nq(id),1,tmp2)
+      call D3dBs_pfftbx_sub(nq(id)*ny(id),nx(id),nxh,
+     >                      scpl_mb(tmpx(1,id)),tmp2)
+      call zeroend_sfftb(nx(id),ny(id),nq(id),1,tmp2)
+#else
+      call cshift1_sfftb(nx(id),ny(id),nq(id),1,tmp2)
+      indx = 1
+      do q=1,nq(id)
+      do j=1,ny(id)
+         call srfftb(nx(id),tmp2(indx),scpl_mb(tmpx(1,id)))
+         indx = indx + nxh
+      end do
+      end do
+      call zeroend_sfftb(nx(id),ny(id),nq(id),1,tmp2)
+#endif
+#endif
+      call Parallel_shared_vector_scopy(.true.,
+     >                                  (nx(id)+2)*ny(id)*nq(id),
+     >                                  tmp2,tmp1)
+
+      call nwpw_timing_end(31)
+*     *************************************************
+      !*************************
+      !**** hilbert mapping ****
+      !*************************
+      else
+
+
+
+      call nwpw_timing_start(32)
+      call D3dBs_c_ptranspose_ijk_end(nbb,4,tmp1,tmp2,request,reqcnt)
+      call nwpw_timing_end(32)
+      call nwpw_timing_start(31)
+
+*     *********************************************************************
+*     ***     do fft along kx dimension                                 ***
+*     ***   A(nx(id),ny(id),nz(id)) <- fft1d^(-1)[A(kx,ny(id),nz(id))]  ***
+*     *********************************************************************
+
+#ifdef FFTW3
+      call fftw_execute_dft_c2r(splans(13,id),tmp1,tmp1)
+
+#else
+      indx = 1
+      do q=1+tid,nq1(id),nthr
+         indx = 1+(q-1)*nxh
+         call cshift1_sfftb1(nx(id),tmp1(indx))
+         call srfftb(nx(id),tmp1(indx),
+     >               scpl_mb(tmpx(1,id)+tid*(2*nx(id)+15))) 
+         call zeroend_sfftb1(nx(id),tmp1(indx))
+         !indx = indx + nxh
+      end do
+#endif
+
+      call nwpw_timing_end(31)
+      end if
+    
+      return
+      end
+
+
+      subroutine  D3dBs_pfftbx_sub(n,nx,nxh,tmpx,A)
+      implicit none
+      integer n,nx,nxh
+      real    tmpx(2*nx+15)
+      real    A(2*nxh,n)
+      integer i
+      do i=1,n
+         call srfftb(nx,A(1,i),tmpx)
+      end do
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *         D3dBs_pfftb_step        *
+*     *                                 *
+*     ***********************************
+*
+
+      subroutine D3dBs_pfftb_step(step,nbb,A,tmp1,tmp2,request,reqcnt)
+      implicit none
+      integer step
+      integer nbb
+      complex A(*)
+      complex tmp1(*)
+      complex tmp2(*)
+      integer request(*),reqcnt
+
+
+#include "bafdecls.fh"
+
+      integer tmp1z(2),tmp2z(2)
+      common / pffts_queuez_common / tmp1z,tmp2z
+
+
+      if (step.eq.1) then
+         call nwpw_timing_start(32)
+         call Packs_c_unpack_start(nbb,A,tmp1,request,reqcnt,47)
+         call nwpw_timing_end(32)
+      else if (step.eq.2) then
+         call nwpw_timing_start(32)
+         call Packs_c_unpack_mid(nbb,tmp1,tmp2,
+     >                          scpl_mb(tmp1z(1)),scpl_mb(tmp2z(1)),
+     >                          request,reqcnt,48)
+         call nwpw_timing_end(32)
+      else if (step.eq.3) then
+         call nwpw_timing_start(32)
+         call Packs_c_unpack_end(nbb,tmp1,
+     >                          scpl_mb(tmp1z(1)),scpl_mb(tmp2z(1)),
+     >                          request,reqcnt)
+         call nwpw_timing_end(32)
+      else if (step.eq.4) then
+         call D3dBs_pfftbz(nbb,tmp1,tmp2,request,reqcnt)
+      else if (step.eq.5) then
+         call D3dBs_pfftby(nbb,tmp1,tmp2,request,reqcnt)
+      else if (step.eq.6) then
+         call D3dBs_pfftbx(nbb,tmp1,tmp2,request,reqcnt)
+      end if
+
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *      D3dBs_pfftb_step_center    *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_pfftb_step_center(center,
+     >                            step,nbb,A,tmp1,tmp2,request,reqcnt)
+      implicit none
+      integer center(3)
+      integer step
+      integer nbb
+      complex A(*)
+      complex tmp1(*)
+      complex tmp2(*)
+      integer request(*),reqcnt
+
+
+#include "bafdecls.fh"
+
+      integer tmp1z(2),tmp2z(2)
+      common / pffts_queuez_common / tmp1z,tmp2z
+
+      if (step.eq.1) then
+         call nwpw_timing_start(32)
+         call Packs_c_unpack_start(nbb,A,tmp1,request,reqcnt,47)
+         call nwpw_timing_end(32)
+      else if (step.eq.2) then
+         call nwpw_timing_start(32)
+         call Packs_c_unpack_mid(nbb,tmp1,tmp2,
+     >                          scpl_mb(tmp1z(1)),scpl_mb(tmp2z(1)),
+     >                          request,reqcnt,48)
+         call nwpw_timing_end(32)
+      else if (step.eq.3) then
+         call nwpw_timing_start(32)
+         call Packs_c_unpack_end(nbb,tmp1,
+     >                          scpl_mb(tmp1z(1)),scpl_mb(tmp2z(1)),
+     >                          request,reqcnt)
+         call nwpw_timing_end(32)
+      else if (step.eq.4) then
+         call D3dBs_pfftbz(nbb,tmp1,tmp2,request,reqcnt)
+      else if (step.eq.5) then
+         call D3dBs_pfftby(nbb,tmp1,tmp2,request,reqcnt)
+      else if (step.eq.6) then
+         call D3dBs_pfftbx(nbb,tmp1,tmp2,request,reqcnt)
+
+      else if (step.eq.7) then
+         call D3dBs_r_3to1_Expand_start3(center,tmp1,tmp2,
+     >                                   request,reqcnt)
+      else if (step.eq.8) then
+         call D3dBs_r_3to1_Expand_mid3(tmp2,tmp1,request,reqcnt)
+      else if (step.eq.9) then
+         call D3dBs_r_3to1_Expand_final3(tmp1,tmp2,request,reqcnt)
+      end if
+
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *     D3dBs_pfft3_queue_init      *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_pfft3_queue_init(qmax_in)
+      implicit none
+      integer qmax_in
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      !**** pfft_queues ****
+      integer aqindx(2),aqstatus(2)
+      integer atmp(2),arequest(2),areqcnt(2),acenter(2)
+      integer aqmax,aqsize,alast_index
+      common / pffts_aqueue_common / aqindx,aqstatus,atmp,arequest,
+     >                               areqcnt,acenter,
+     >                               aqmax,aqsize,alast_index
+
+      integer bqindx(2),bqstatus(2)
+      integer btmp(2),brequest(2),breqcnt(2),bcenter(2)
+      integer bqmax,bqsize,blast_index
+      common / pffts_bqueue_common / bqindx,bqstatus,btmp,brequest,
+     >                               breqcnt,bcenter,
+     >                               bqmax,bqsize,blast_index
+      
+      integer tmp1z(2),tmp2z(2)
+      common / pffts_queuez_common / tmp1z,tmp2z
+
+      logical value
+      integer np,size,zplane_sizetmp
+
+      call Parallel2d_np_i(np)
+
+c     **** allocate aqueue ****
+      aqmax       = qmax_in
+      aqsize      = 0
+      alast_index = aqmax
+      size  = nfft3d(1)*aqmax*2
+      value = BA_alloc_get(mt_scpl,size,'atmp',atmp(2),atmp(1))
+      size  = np*aqmax*2
+      value = value.and.
+     >      BA_alloc_get(mt_int,2*size,'arequest',
+     >                   arequest(2),arequest(1))
+      size  = aqmax
+      value = value.and.
+     >        BA_alloc_get(mt_int,size,'aqindx',aqindx(2),aqindx(1))
+      value = value.and.
+     >      BA_alloc_get(mt_int,size,'aqstatus',aqstatus(2),aqstatus(1))
+      value = value.and.
+     >        BA_alloc_get(mt_int,size,'areqcnt',areqcnt(2),areqcnt(1))
+      size  = 3*aqmax
+      value = value.and.
+     >        BA_alloc_get(mt_int,size,'acenter',acenter(2),acenter(1))
+      if (.not. value) call errquit('out of heap memory',0, MA_ERR)
+
+      !call dcopy(4*nfft3d(1)*aqmax,0.0d0,0,dcpl_mb(atmp(1)),1)
+      call Parallel_shared_vector_szero(.true.,4*nfft3d(1)*aqmax,
+     >                                  scpl_mb(atmp(1)))
+
+
+c     **** allocate bqueue ****
+      bqmax       = qmax_in
+      bqsize      = 0
+      blast_index = bqmax
+      size  = nfft3d(1)*bqmax*2
+      value = BA_alloc_get(mt_scpl,size,'btmp',btmp(2),btmp(1))
+      size  = np*bqmax*2
+      value = value.and.
+     >      BA_alloc_get(mt_int,2*size,'brequest',
+     >                   brequest(2),brequest(1))
+      size  = bqmax
+      value = value.and.
+     >        BA_alloc_get(mt_int,size,'bqindx',bqindx(2),bqindx(1))
+      value = value.and.
+     >      BA_alloc_get(mt_int,size,'bqstatus',bqstatus(2),bqstatus(1))
+      value = value.and.
+     >        BA_alloc_get(mt_int,size,'breqcnt',breqcnt(2),breqcnt(1))
+      size  = 3*bqmax
+      value = value.and.
+     >        BA_alloc_get(mt_int,size,'bcenter',bcenter(2),bcenter(1))
+      if (.not. value) call errquit('out of heap memory',0, MA_ERR)
+      !call dcopy(4*nfft3d(1)*bqmax,0.0d0,0,dcpl_mb(btmp(1)),1)
+      call Parallel_shared_vector_szero(.true.,4*nfft3d(1)*bqmax,
+     >                                  scpl_mb(btmp(1)))
+
+
+
+      call D3dB_zplane_size(1,zplane_sizetmp)
+      value = value.and.
+     >        BA_alloc_get(mt_scpl,(zplane_sizetmp),
+     >                    'tmp1z',tmp1z(2),tmp1z(1))
+      value = value.and.
+     >        BA_alloc_get(mt_scpl,(zplane_sizetmp),
+     >                    'tmp2z',tmp2z(2),tmp2z(1))
+      if (.not. value) call errquit('out of heap memory',0, MA_ERR)
+      
+
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *     D3dBs_pfft3_queue_end       *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_pfft3_queue_end()
+      implicit none
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      !**** pfft_queues ****
+      integer aqindx(2),aqstatus(2)
+      integer atmp(2),arequest(2),areqcnt(2),acenter(2)
+      integer aqmax,aqsize,alast_index
+      common / pffts_aqueue_common / aqindx,aqstatus,atmp,arequest,
+     >                               areqcnt,acenter,
+     >                               aqmax,aqsize,alast_index
+
+      integer bqindx(2),bqstatus(2)
+      integer btmp(2),brequest(2),breqcnt(2),bcenter(2)
+      integer bqmax,bqsize,blast_index
+      common / pffts_bqueue_common / bqindx,bqstatus,btmp,brequest,
+     >                               breqcnt,bcenter,
+     >                               bqmax,bqsize,blast_index
+
+      integer tmp1z(2),tmp2z(2)
+      common / pffts_queuez_common / tmp1z,tmp2z
+
+      logical value
+
+      value =           BA_free_heap(atmp(2))
+      value = value.and.BA_free_heap(arequest(2))
+      value = value.and.BA_free_heap(aqindx(2))
+      value = value.and.BA_free_heap(aqstatus(2))
+      value = value.and.BA_free_heap(areqcnt(2))
+      value = value.and.BA_free_heap(acenter(2))
+
+      value = value.and.BA_free_heap(btmp(2))
+      value = value.and.BA_free_heap(brequest(2))
+      value = value.and.BA_free_heap(bqindx(2))
+      value = value.and.BA_free_heap(bqstatus(2))
+      value = value.and.BA_free_heap(breqcnt(2))
+      value = value.and.BA_free_heap(bcenter(2))
+
+      value = value.and.BA_free_heap(tmp1z(2))
+      value = value.and.BA_free_heap(tmp2z(2))
+      if (.not. value) 
+     > call errquit('D3dBs_pfft3_queue_end:error freeing heap',0,MA_ERR)
+
+      return
+      end
+
+
+
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *    D3dBs_cr_pfft3_queue_filled  *
+*     *                                 *
+*     ***********************************
+
+      logical function D3dBs_cr_pfft3_queue_filled()
+      implicit none
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      !**** pfft_queue ****
+      integer qindx(2),qstatus(2)
+      integer tmp(2),request(2),reqcnt(2),qcenter(2)
+      integer qmax,qsize,last_index
+      common / pffts_aqueue_common / qindx,qstatus,tmp,request,reqcnt,
+     >                              qcenter,qmax,qsize,last_index
+
+      D3dBs_cr_pfft3_queue_filled = (qsize.ge.qmax)
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *    D3dBs_rc_pfft3_queue_filled  *
+*     *                                 *
+*     ***********************************
+
+      logical function D3dBs_rc_pfft3_queue_filled()
+      implicit none
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      !**** pfft_queue ****
+      integer qindx(2),qstatus(2)
+      integer tmp(2),request(2),reqcnt(2),qcenter(2)
+      integer qmax,qsize,last_index
+      common / pffts_bqueue_common / qindx,qstatus,tmp,request,reqcnt,
+     >                              qcenter,qmax,qsize,last_index
+
+      D3dBs_rc_pfft3_queue_filled = (qsize.ge.qmax)
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *     D3dBs_rc_pfft3f_queuein     *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_rc_pfft3f_queuein(nbb,A)
+      implicit none
+      integer nbb
+      complex A(*)
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      !**** pfft_queue ****
+      integer qindx(2),qstatus(2)
+      integer tmp(2),request(2),reqcnt(2),qcenter(2)
+      integer qmax,qsize,last_index
+      common / pffts_bqueue_common / qindx,qstatus,tmp,request,reqcnt,
+     >                               qcenter,qmax,qsize,last_index
+
+      !*** local variables ***
+      integer shift1,shift2,shift3,id
+      integer q,indx,status,np
+
+      call nwpw_timing_start(30)
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+      call Parallel2d_np_i(np)
+
+      do q=1,qsize
+         indx   = int_mb(qindx(1)+q-1)
+     
+         status = int_mb(qstatus(1)+indx-1)+1
+         shift1=nfft3d(id)*(2*(indx-1))
+         shift2=nfft3d(id)*(2*(indx-1)+1)
+         shift3=2*np*(indx-1)
+         call D3dBs_pfftf_step(status,nbb,A,
+     >                        scpl_mb(tmp(1)+shift1),
+     >                        scpl_mb(tmp(1)+shift2),
+     >                        int_mb(request(1)+shift3),
+     >                        int_mb(reqcnt(1)+indx-1))
+         call Parallel_shared_iinc(.true.,1,int_mb(qstatus(1)+indx-1))
+      end do
+
+      call Parallel_shared_irot(.true.,qmax,last_index)
+      call Parallel_shared_iinc(.false.,1,qsize)
+      call Parallel_shared_icopy(.false.,last_index,
+     >                           int_mb(qindx(1)+qsize-1))
+      call Parallel_shared_icopy(.true.,1,
+     >                           int_mb(qstatus(1)+last_index-1))
+
+      status = 1
+      shift1=nfft3d(id)*(2*(last_index-1))
+      shift2=nfft3d(id)*(2*(last_index-1)+1)
+      shift3=2*np*(last_index-1)
+
+      call D3dBs_pfftf_step(status,nbb,A,
+     >                     scpl_mb(tmp(1)+shift1),
+     >                     scpl_mb(tmp(1)+shift2),
+     >                     int_mb(request(1)+shift3),
+     >                     int_mb(reqcnt(1)+last_index-1))
+
+      call nwpw_timing_end(30)
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *     D3dBs_rc_pfft3f_queueout    *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_rc_pfft3f_queueout(nbb,A)
+      implicit none
+      integer nbb
+      complex A(*)
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      !**** pfft_queue ****
+      integer qindx(2),qstatus(2)
+      integer tmp(2),request(2),reqcnt(2),qcenter(2)
+      integer qmax,qsize,last_index
+      common / pffts_bqueue_common / qindx,qstatus,tmp,request,reqcnt,
+     >                               qcenter,qmax,qsize,last_index
+
+      !*** local variables ***
+      integer shift1,shift2,shift3,id
+      integer q,indx,indx1,status,np
+
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+      call nwpw_timing_start(30)
+      call Parallel2d_np_i(np)
+
+
+      indx1   = int_mb(qindx(1))
+      do while (int_mb(qstatus(1)+indx1-1).lt.4)
+         do q=1,qsize
+            indx   = int_mb(qindx(1)+q-1)
+           
+            status = int_mb(qstatus(1)+indx-1)+1
+            shift1=nfft3d(id)*(2*(indx-1))
+            shift2=nfft3d(id)*(2*(indx-1)+1)
+            shift3=2*np*(indx-1)
+            call D3dBs_pfftf_step(status,nbb,A,
+     >                        scpl_mb(tmp(1)+shift1),
+     >                        scpl_mb(tmp(1)+shift2),
+     >                        int_mb(request(1)+shift3),
+     >                        int_mb(reqcnt(1)+indx-1))
+            call Parallel_shared_iinc(.true.,1,
+     >                                int_mb(qstatus(1)+indx-1))
+         end do
+      end do
+
+
+      shift2=nfft3d(id)*(2*(indx1-1)+1)
+      call Pack_c_sCopy(nbb,scpl_mb(tmp(1)+shift2),A)
+
+      call Parallel_shared_iinc(.true.,-1,qsize)
+      call Parallel_shared_lshift(.true.,qsize,int_mb(qindx(1)))
+
+      call nwpw_timing_end(30)
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *     D3dBs_cr_pfft3b_queuein      *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_cr_pfft3b_queuein(nbb,A)
+      implicit none
+      integer nbb
+      complex A(*)
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      !**** pfft_queue ****
+      integer qindx(2),qstatus(2)
+      integer tmp(2),request(2),reqcnt(2),qcenter(2)
+      integer qmax,qsize,last_index
+      common / pffts_aqueue_common / qindx,qstatus,tmp,request,reqcnt,
+     >                               qcenter,qmax,qsize,last_index
+
+      !*** local variables ***
+      integer shift1,shift2,shift3,id
+      integer q,indx,status,np
+      integer  Parallel_threadid,Parallel_nthreads,tid,nthr
+      external Parallel_threadid,Parallel_nthreads
+
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+
+      call nwpw_timing_start(30)
+      call Parallel2d_np_i(np)
+
+
+      do q=1,qsize
+         indx   = int_mb(qindx(1)+q-1)
+        
+         status = int_mb(qstatus(1)+indx-1)+1
+         shift1=nfft3d(id)*(2*(indx-1))
+         shift2=nfft3d(id)*(2*(indx-1)+1)
+         shift3=2*np*(indx-1)
+         call D3dBs_pfftb_step(status,nbb,A,
+     >                        scpl_mb(tmp(1)+shift1),
+     >                        scpl_mb(tmp(1)+shift2),
+     >                        int_mb(request(1)+shift3),
+     >                        int_mb(reqcnt(1)+indx-1))
+      
+        call Parallel_shared_iinc(.true.,1,int_mb(qstatus(1)+indx-1))
+      end do
+
+
+      call Parallel_shared_irot(.true.,qmax,last_index)
+      call Parallel_shared_iinc(.false.,1,qsize)
+      call Parallel_shared_icopy(.false.,last_index,
+     >                           int_mb(qindx(1)+qsize-1))
+      call Parallel_shared_icopy(.true.,1,
+     >                           int_mb(qstatus(1)+last_index-1))
+
+      status = 1
+      shift1=nfft3d(id)*(2*(last_index-1))
+      shift2=nfft3d(id)*(2*(last_index-1)+1)
+      shift3=2*np*(last_index-1)
+
+      call D3dBs_pfftb_step(status,nbb,A,
+     >                     scpl_mb(tmp(1)+shift1),
+     >                     scpl_mb(tmp(1)+shift2),
+     >                     int_mb(request(1)+shift3),
+     >                     int_mb(reqcnt(1)+last_index-1))
+
+!$OMP BARRIER
+      call nwpw_timing_end(30)
+
+      return
+      end
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *     D3dBs_cr_pfft3b_queueout    *
+*     *                                 *
+*     ***********************************
+
+      subroutine D3dBs_cr_pfft3b_queueout(nbb,A)
+      implicit none
+      integer nbb
+      complex A(*)
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      !**** pfft_queue ****
+      integer qindx(2),qstatus(2)
+      integer tmp(2),request(2),reqcnt(2),qcenter(2)
+      integer qmax,qsize,last_index
+      common / pffts_aqueue_common / qindx,qstatus,tmp,request,reqcnt,
+     >                               qcenter, qmax,qsize,last_index
+
+      !*** local variables ***
+      integer shift1,shift2,shift3
+      integer q,indx,indx1,status,np,id
+
+
+      if (nbb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+c      tid = Parallel_threadid()
+      call Parallel2d_np_i(np)
+
+
+      call nwpw_timing_start(30)
+
+      indx1   = int_mb(qindx(1))
+      do while (int_mb(qstatus(1)+indx1-1).lt.6)
+         do q=1,qsize
+            indx   = int_mb(qindx(1)+q-1)
+            !int_mb(qstatus(1)+indx-1) = int_mb(qstatus(1)+indx-1) + 1
+            status = int_mb(qstatus(1)+indx-1) + 1
+            shift1=nfft3d(id)*(2*(indx-1))
+            shift2=nfft3d(id)*(2*(indx-1)+1)
+            shift3=2*np*(indx-1)
+            call D3dBs_pfftb_step(status,nbb,A,
+     >                        scpl_mb(tmp(1)+shift1),
+     >                        scpl_mb(tmp(1)+shift2),
+     >                        int_mb(request(1)+shift3),
+     >                        int_mb(reqcnt(1)+indx-1))
+
+            call Parallel_shared_iinc(.true.,1,
+     >                                int_mb(qstatus(1)+indx-1))
+         end do
+      end do
+!$OMP BARRIER
+
+
+      shift1=nfft3d(id)*(2*(indx1-1))
+      call Parallel_shared_vector_scopy(.true.,2*nfft3d(id),
+     >                                 scpl_mb(tmp(1)+shift1),
+     >                                 A)
+
+      call Parallel_shared_iinc(.true.,-1,qsize)
+      call Parallel_shared_lshift(.true.,qsize,int_mb(qindx(1)))
+
+      call nwpw_timing_end(30)
+      return
+      end
+
+
+
+
+
+cccccccccccccccccccccc  queue center routines   ccccccccccccccccccccccccccccccccccccc
+
+
+
+*     ******************************************
+*     *                                        *
+*     *     D3dBs_rc_pfft3f_queuein_center      *
+*     *                                        *
+*     ******************************************
+
+      subroutine D3dBs_rc_pfft3f_queuein_center(nbb,center,A)
+      implicit none
+      integer nbb
+      integer center(3)
+      complex A(*)
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      !**** pfft_queue ****
+      integer qindx(2),qstatus(2)
+      integer tmp(2),request(2),reqcnt(2),qcenter(2)
+      integer qmax,qsize,last_index
+      common / pffts_bqueue_common / qindx,qstatus,tmp,request,reqcnt,
+     >                               qcenter,qmax,qsize,last_index
+
+      !*** local variables ***
+      integer shift1,shift2,shift3
+      integer q,indx,status,np
+
+      call nwpw_timing_start(30)
+      call Parallel2d_np_i(np)
+
+      do q=1,qsize
+         indx   = int_mb(qindx(1)+q-1)
+         !int_mb(qstatus(1)+indx-1) = int_mb(qstatus(1)+indx-1) + 1
+         status = int_mb(qstatus(1)+indx-1)+1
+         shift1=nfft3d(1)*(2*(indx-1))
+         shift2=nfft3d(1)*(2*(indx-1)+1)
+         shift3=4*np*(indx-1)
+         call D3dBs_pfftf_step_center(int_mb(qcenter(1)+3*(indx-1)),
+     >                        status,nbb,A,
+     >                        scpl_mb(tmp(1)+shift1),
+     >                        scpl_mb(tmp(1)+shift2),
+     >                        int_mb(request(1)+shift3),
+     >                        int_mb(reqcnt(1)+indx-1))
+         call Parallel_shared_iinc(.true.,1,int_mb(qstatus(1)+indx-1))
+      end do
+
+      call Parallel_shared_irot(.true.,qmax,last_index)
+      call Parallel_shared_iinc(.false.,1,qsize)
+      call Parallel_shared_icopy(.false.,last_index,
+     >                           int_mb(qindx(1)+qsize-1))
+      call Parallel_shared_vector_icopy(.false.,3,center,
+     >                           int_mb(qcenter(1)+3*(last_index-1)))
+      call Parallel_shared_icopy(.true.,1,
+     >                           int_mb(qstatus(1)+last_index-1))
+
+      status = 1
+      shift1=nfft3d(1)*(2*(last_index-1))
+      shift2=nfft3d(1)*(2*(last_index-1)+1)
+      shift3=4*np*(last_index-1)
+
+      call D3dBs_pfftf_step_center(int_mb(qcenter(1)+3*(last_index-1)),
+     >                     status,nbb,A,
+     >                     scpl_mb(tmp(1)+shift1),
+     >                     scpl_mb(tmp(1)+shift2),
+     >                     int_mb(request(1)+shift3),
+     >                     int_mb(reqcnt(1)+last_index-1))
+
+      call nwpw_timing_end(30)
+      return
+      end
+
+
+
+
+*     ******************************************
+*     *                                        *
+*     *     D3dBs_rc_pfft3f_queueout_center    *
+*     *                                        *
+*     ******************************************
+
+      subroutine D3dBs_rc_pfft3f_queueout_center(nbb,A)
+      implicit none
+      integer nbb
+      complex A(*)
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      !**** pfft_queue ****
+      integer qindx(2),qstatus(2)
+      integer tmp(2),request(2),reqcnt(2),qcenter(2)
+      integer qmax,qsize,last_index
+      common / pffts_bqueue_common / qindx,qstatus,tmp,request,reqcnt,
+     >                               qcenter,qmax,qsize,last_index
+
+      !*** local variables ***
+      integer shift1,shift2,shift3
+      integer q,indx,indx1,status,np
+
+      call nwpw_timing_start(30)
+      call Parallel2d_np_i(np)
+
+      indx1   = int_mb(qindx(1))
+      do while (int_mb(qstatus(1)+indx1-1).lt.7)
+         do q=1,qsize
+            indx   = int_mb(qindx(1)+q-1)
+            !int_mb(qstatus(1)+indx-1) = int_mb(qstatus(1)+indx-1) + 1
+            status = int_mb(qstatus(1)+indx-1)+1
+            shift1=nfft3d(1)*(2*(indx-1))
+            shift2=nfft3d(1)*(2*(indx-1)+1)
+            shift3=4*np*(indx-1)
+            call D3dBs_pfftf_step_center(int_mb(qcenter(1)+3*(indx-1)),
+     >                        status,nbb,A,
+     >                        scpl_mb(tmp(1)+shift1),
+     >                        scpl_mb(tmp(1)+shift2),
+     >                        int_mb(request(1)+shift3),
+     >                        int_mb(reqcnt(1)+indx-1))
+            call Parallel_shared_iinc(.true.,1,
+     >                                int_mb(qstatus(1)+indx-1))
+         end do
+      end do
+
+      shift2=nfft3d(1)*(2*(indx1-1)+1)
+      call Pack_c_sCopy(nbb,scpl_mb(tmp(1)+shift2),A)
+
+      call Parallel_shared_iinc(.true.,-1,qsize)
+      call Parallel_shared_lshift(.true.,qsize,int_mb(qindx(1)))
+
+      call nwpw_timing_end(30)
+      return
+      end
+
+
+
+
+
+*     ******************************************
+*     *                                        *
+*     *     D3dBs_cr_pfft3b_queuein_center     *
+*     *                                        *
+*     ******************************************
+
+      subroutine D3dBs_cr_pfft3b_queuein_center(nbb,center,A)
+      implicit none
+      integer nbb
+      integer center(3)
+      complex A(*)
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      !**** pfft_queue ****
+      integer qindx(2),qstatus(2)
+      integer tmp(2),request(2),reqcnt(2),qcenter(2)
+      integer qmax,qsize,last_index
+      common / pffts_aqueue_common / qindx,qstatus,tmp,request,reqcnt,
+     >                               qcenter,qmax,qsize,last_index
+
+      !*** local variables ***
+      integer shift1,shift2,shift3
+      integer q,indx,status,np
+      integer  Parallel_threadid,Parallel_nthreads,tid,nthr
+      external Parallel_threadid,Parallel_nthreads
+
+
+      call nwpw_timing_start(30)
+      call Parallel2d_np_i(np)
+c      tid  = Parallel_threadid()
+c      nthr = Parallel_nthreads()
+
+
+      do q=1,qsize
+         indx   = int_mb(qindx(1)+q-1)
+
+         status = int_mb(qstatus(1)+indx-1)+1
+         shift1=nfft3d(1)*(2*(indx-1))
+         shift2=nfft3d(1)*(2*(indx-1)+1)
+         shift3=4*np*(indx-1)
+         call D3dBs_pfftb_step_center(int_mb(qcenter(1)+3*(indx-1)),
+     >                        status,nbb,A,
+     >                        scpl_mb(tmp(1)+shift1),
+     >                        scpl_mb(tmp(1)+shift2),
+     >                        int_mb(request(1)+shift3),
+     >                        int_mb(reqcnt(1)+indx-1))
+      
+        call Parallel_shared_iinc(.true.,1,int_mb(qstatus(1)+indx-1))
+      end do
+
+
+      call Parallel_shared_irot(.true.,qmax,last_index)
+      call Parallel_shared_iinc(.false.,1,qsize)
+      call Parallel_shared_icopy(.false.,last_index,
+     >                           int_mb(qindx(1)+qsize-1))
+      call Parallel_shared_vector_icopy(.false.,3,center,
+     >                           int_mb(qcenter(1)+3*(last_index-1)))
+      call Parallel_shared_icopy(.true.,1,
+     >                           int_mb(qstatus(1)+last_index-1))
+
+      status = 1
+      shift1=nfft3d(1)*(2*(last_index-1))
+      shift2=nfft3d(1)*(2*(last_index-1)+1)
+      shift3=4*np*(last_index-1)
+
+      call D3dBs_pfftb_step_center(int_mb(qcenter(1)+3*(last_index-1)),
+     >                     status,nbb,A,
+     >                     scpl_mb(tmp(1)+shift1),
+     >                     scpl_mb(tmp(1)+shift2),
+     >                     int_mb(request(1)+shift3),
+     >                     int_mb(reqcnt(1)+last_index-1))
+
+!$OMP BARRIER
+      call nwpw_timing_end(30)
+
+      return
+      end
+
+
+
+
+*     ******************************************
+*     *                                        *
+*     *     D3dBs_cr_pfft3b_queueout_center    *
+*     *                                        *
+*     ******************************************
+
+      subroutine D3dBs_cr_pfft3b_queueout_center(nbb,A)
+      implicit none
+      integer nbb
+      complex A(*)
+
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+#include "D3dB.fh"
+#include "D3dB_pfft.fh"
+
+
+      !**** pfft_queue ****
+      integer qindx(2),qstatus(2)
+      integer tmp(2),request(2),reqcnt(2),qcenter(2)
+      integer qmax,qsize,last_index
+      common / pffts_aqueue_common / qindx,qstatus,tmp,request,reqcnt,
+     >                              qcenter,qmax,qsize,last_index
+
+      !*** local variables ***
+      integer shift1,shift2,shift3
+      integer q,indx,indx1,status,np
+c      integer  Parallel_threadid,tid
+c      external Parallel_threadid
+
+
+c      tid = Parallel_threadid()
+      call Parallel2d_np_i(np)
+
+      call nwpw_timing_start(30)
+
+      indx1   = int_mb(qindx(1))
+      do while (int_mb(qstatus(1)+indx1-1).lt.9)
+         do q=1,qsize
+            indx   = int_mb(qindx(1)+q-1)
+            !int_mb(qstatus(1)+indx-1) = int_mb(qstatus(1)+indx-1) + 1
+            status = int_mb(qstatus(1)+indx-1) + 1
+            shift1=nfft3d(1)*(2*(indx-1))
+            shift2=nfft3d(1)*(2*(indx-1)+1)
+            shift3=4*np*(indx-1)
+            call D3dBs_pfftb_step_center(int_mb(qcenter(1)+3*(indx-1)),
+     >                        status,nbb,A,
+     >                        scpl_mb(tmp(1)+shift1),
+     >                        scpl_mb(tmp(1)+shift2),
+     >                        int_mb(request(1)+shift3),
+     >                        int_mb(reqcnt(1)+indx-1))
+
+            call Parallel_shared_iinc(.true.,1,
+     >                                int_mb(qstatus(1)+indx-1))
+         end do
+      end do
+!$OMP BARRIER
+
+
+      shift2=nfft3d(1)*(2*(indx1-1)+1)
+      call Parallel_shared_vector_scopy(.true.,2*nfft3d(1),
+     >                                 scpl_mb(tmp(1)+shift2),
+     >                                 A)
+
+      call Parallel_shared_iinc(.true.,-1,qsize)
+      call Parallel_shared_lshift(.true.,qsize,int_mb(qindx(1)))
+
+      call nwpw_timing_end(30)
+      return
+      end
+
+
diff --git a/src/nwpw/nwpwlib/D3dB/GNUmakefile b/src/nwpw/nwpwlib/D3dB/GNUmakefile
index 2cd1eeaab5f..068b424ded9 100644
--- a/src/nwpw/nwpwlib/D3dB/GNUmakefile
+++ b/src/nwpw/nwpwlib/D3dB/GNUmakefile
@@ -2,7 +2,7 @@
 # $Id$
 #
 
- OBJ_OPTIMIZE = D3dB-new.o generate_map_indexes.o hilbert.o hcurve.o olist.o trans.o D3dB_pfft.o
+ OBJ_OPTIMIZE = D3dB-new.o D3dBs-new.o generate_map_indexes.o hilbert.o hcurve.o olist.o trans.o D3dB_pfft.o D3dBs_pfft.o
  OBJ = 
 
 ### make defaults USE_MPIF and USE_MPIF4 ###
@@ -19,7 +19,7 @@ endif
 
 
 ifeq ($(USE_MPIF),y)
-  OBJ_OPTIMIZE += D3dB-mpi.o
+  OBJ_OPTIMIZE += D3dB-mpi.o D3dBs-mpi.o
 else
   OBJ_OPTIMIZE += D3dB-tcgmsg.o
 endif
@@ -27,7 +27,7 @@ endif
 
       LIBRARY = libnwpwlib.a
 
-    USES_BLAS = D3dB-new.F D3dB_pfft.F D3dB-mpi.F D3dB-tcgmsg.F
+    USES_BLAS = D3dB-new.F D3dB_pfft.F D3dB-mpi.F D3dB-tcgmsg.F D3dBs-new.F D3dBs_pfft.F D3dBs-mpi.F
   LIB_DEFINES = 
 
 
diff --git a/src/nwpw/nwpwlib/DMatrix/DMatrix-mpi.F b/src/nwpw/nwpwlib/DMatrix/DMatrix-mpi.F
index 49a1b8d3d03..8c4f33c7bd2 100644
--- a/src/nwpw/nwpwlib/DMatrix/DMatrix-mpi.F
+++ b/src/nwpw/nwpwlib/DMatrix/DMatrix-mpi.F
@@ -2189,6 +2189,197 @@ subroutine DMatrix_mm_transpose(n,A,B,ldq,mq,nq)
 
 
 
+*     ***********************************
+*     *                                 *
+*     *       DMatrix_dcombo_dgemm2     *
+*     *                                 *
+*     ***********************************
+      subroutine DMatrix_dcombo_dgemm2(m,n,k,nblock,
+     >                  alpha,
+     >                  A,B,HA,HB,lda,ma,na,
+     >                  beta,
+     >                  C,ldc,ldc2,mc,nc,
+     >                  taskid_i,taskid_j,
+     >                  np_i,np_j,
+     >                  comm_i, comm_j,
+     >                  work1,work2)
+      implicit none
+      integer m,n,k,nblock
+      real*8  alpha
+
+      integer lda,ma(*),na(*)
+      real*8  A(lda,*),  B(lda,*)
+      real*8  HA(lda,*),HB(lda,*)
+
+      real*8  beta
+
+      integer ldc,ldc2,mc(*),nc(*)
+      real*8  C(ldc,ldc2,3)
+
+      integer taskid_i,taskid_j
+      integer np_i,np_j
+      integer comm_i,comm_j
+
+      real*8  work1(*),work2(*)
+
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#else
+#include "mpif.h"
+#endif
+
+
+*     **** local variables ****
+      logical docalc1,docalc2
+      integer i,j,ii,jj,ik
+      integer kk,iwrk,icur,jcur,ierr,shift,shft,shft2,shft3
+
+!$OMP DO
+      do ik=1,3*nc(taskid_j+1)
+         kk = (ik-1)/nc(taskid_j+1) + 1
+         j = mod(ik-1,nc(taskid_j+1))+1
+
+         !do kk=1,3
+         !do j=1,nc(taskid_j+1)
+         do i=1,mc(taskid_i+1)
+            C(i,j,kk) = beta*C(i,j,kk)
+         end do
+         !end do
+         !end do
+      end do
+!$OMP END DO
+
+      ii = 0
+      jj = 0
+      kk = 0
+      icur = 0
+      jcur = 0
+c     **** loop over all row pannels of C ***
+      do while (kk.lt.m)
+         iwrk = min(nblock, mc(icur+1)-ii)
+         iwrk = min(iwrk,   na(jcur+1)-jj)
+
+         shft  = iwrk*ma(taskid_i+1)
+         shft2 = iwrk*nc(taskid_j+1)
+         shft3 = shft2+shft2
+
+*        **** iwrk*nc(taskid_j+1) submatrix !=0 ****
+         if (ma(taskid_i+1).gt.0) then
+
+!$OMP MASTER
+*           **** pack current iwrk columns of A into work1 ***
+            if (taskid_j.eq.jcur) then
+               call dlacpy("G", ma(taskid_i+1),iwrk,
+     >                   A(1,jj+1), lda,
+     >                   work1,     ma(taskid_i+1))
+
+               call dlacpy("G", ma(taskid_i+1),iwrk,
+     >                   B(1,jj+1), lda,
+     >                   work1(1+shft),  ma(taskid_i+1))
+            end if
+
+c           **** broadcast work1  within my row ***
+#ifdef MPI4
+            stupid_msglen = 2*iwrk*ma(taskid_i+1)
+            stupid_taskid = jcur
+            call MPI_Bcast(work1,stupid_msglen,
+     >                     stupid_double,stupid_taskid,
+     >                     stupid_comm_j,stupid_ierr)
+#else
+            call MPI_Bcast(work1,2*iwrk*ma(taskid_i+1),
+     >                     MPI_DOUBLE_PRECISION,jcur,comm_j,ierr)
+#endif
+!$OMP END MASTER
+!$OMP BARRIER
+
+            if ((iwrk.gt.0)          .and.
+     >          (na(taskid_j+1).gt.0)) then
+
+              call dgemm_omp('T','N',iwrk,na(taskid_j+1),ma(taskid_i+1),
+     >                   alpha,
+     >                   work1, ma(taskid_i+1),
+     >                   HA, lda,
+     >                   0.0d0,
+     >                   work2, iwrk)
+              call dgemm_omp('T','N',iwrk,na(taskid_j+1),ma(taskid_i+1),
+     >                   alpha,
+     >                   work1(1+shft), ma(taskid_i+1),
+     >                   HA, lda,
+     >                   0.0d0,
+     >                   work2(1+shft2), iwrk)
+              call dgemm_omp('T','N',iwrk,na(taskid_j+1),ma(taskid_i+1),
+     >                   alpha,
+     >                   work1(1+shft), ma(taskid_i+1),
+     >                   HB, lda,
+     >                   0.0d0,
+     >                   work2(1+shft3), iwrk)
+            end if
+
+*        **** iwrk*nc(taskid_j+1) submatrix ==0 ****
+         else
+            !call dcopy(3*nc(taskid_j+1)*iwrk,0.0d0,0,work2,1)
+            call Parallel_shared_vector_zero(.true.,
+     >                                        3*nc(taskid_j+1)*iwrk,
+     >                                        work2)
+         end if
+
+
+!$OMP MASTER
+c        **** summ to node that holds current rows of C ****
+#ifdef MPI4
+         stupid_msglen = 3*nc(taskid_j+1)*iwrk
+         stupid_taskid = icur
+         call MPI_Reduce(work2,work1,stupid_msglen,
+     >                   stupid_double,stupid_sum,
+     >                   stupid_taskid,stupid_comm_i,stupid_ierr)
+#else
+         call MPI_Reduce(work2,work1,3*nc(taskid_j+1)*iwrk,
+     >                   MPI_DOUBLE_PRECISION,MPI_SUM,icur,comm_i,ierr)
+#endif
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+c        **** add to current rows of C ****
+         if (taskid_i.eq.icur) then
+            shift = 1
+            do i=ii,(ii+iwrk-1)
+               call daxpy_omp(nc(taskid_j+1),1.0d0,
+     >                           work1(shift),iwrk,
+     >                           C(i+1,1,1),mc(taskid_i+1))
+               call daxpy_omp(nc(taskid_j+1),1.0d0,
+     >                        work1(shift+shft2),iwrk,
+     >                        C(i+1,1,2),mc(taskid_i+1))
+               call daxpy_omp(nc(taskid_j+1),1.0d0,
+     >                        work1(shift+shft3),iwrk,
+     >                       C(i+1,1,3),mc(taskid_i+1))
+               shift = shift + 1
+            end do
+         end if
+
+         ii = ii + iwrk
+         jj = jj + iwrk
+         kk = kk + iwrk
+
+         if (jj.ge.na(jcur+1)) then
+           jcur = jcur + 1
+           jj   = 0
+         end if
+         if (ii.ge.mc(icur+1)) then
+           icur = icur + 1
+           ii   = 0
+         end if
+
+      end do
+
+      return
+      end
+
+
+
+
+
 *     ***********************************
 *     *                                 *
 *     *       DMatrix_combo_dgemm2      *
@@ -2378,6 +2569,204 @@ subroutine DMatrix_combo_dgemm2(m,n,k,nblock,
       end
 
 
+
+
+
+
+*     ***********************************
+*     *                                 *
+*     *   DMatrix_dcombo_dgemm2c_omp    *
+*     *                                 *
+*     ***********************************
+      subroutine DMatrix_dcombo_dgemm2c_omp(m,n,k,nblock,
+     >                  A,B,HA,HB,lda,ma,ma1,na,
+     >                  C,ldc,ldc2,mc,nc,
+     >                  taskid_i,taskid_j,
+     >                  np_i,np_j,
+     >                  comm_i, comm_j,
+     >                  tid,nthr,
+     >                  work1,work2,
+     >                  privatetmp)
+      implicit none
+      integer m,n,k,nblock
+
+      integer lda,ma(*),ma1(*),na(*)
+      real*8  A(lda,*),B(lda,*)
+      real*8  HA(lda,*),HB(lda,*)
+
+      integer ldc,ldc2,mc(*),nc(*)
+      real*8  C(ldc,ldc2,3)
+
+      integer taskid_i,taskid_j
+      integer np_i,np_j
+      integer comm_i,comm_j
+      integer tid,nthr
+
+      real*8 work1(*),work2(*)
+      real*8 privatetmp(*)
+
+
+#ifdef MPI4
+#include "stupid_mpi4.fh"
+#else
+#include "mpif.h"
+#endif
+
+*     **** local variables ****
+      logical docalc1,docalc2
+      integer i,j,ii,jj,ik
+      integer kk,iwrk,icur,jcur,ierr,shift,shft,shft2,shft3
+      integer nthr3,nthr3l,ftid1,ftid2,ftid3,npack2,nida2,n2
+
+      if (nthr.eq.2) then
+         nthr3  = 2
+         nthr3l = 2
+         ftid1 = 0
+         ftid2 = 0
+         ftid3 = 0
+      else
+         nthr3  = max(1,(nthr - mod(nthr,3))/3)
+         nthr3l = max(1,nthr-2*nthr3)
+         ftid1 = 0
+         ftid2 = min(nthr-1,nthr3)
+         ftid3 = min(nthr-1,2*nthr3)
+      end if
+      n2     = na(taskid_j+1)
+      npack2 = ma(taskid_i+1)
+      nida2  = ma1(taskid_i+1)
+
+      call Parallel_shared_vector_zero(.false.,
+     >                                 3*nc(taskid_j+1)*mc(taskid_i+1),
+     >                                 C)
+
+      ii = 0
+      jj = 0
+      kk = 0
+      icur = 0
+      jcur = 0
+c     **** loop over all row pannels of C ***
+      do while (kk.lt.m)
+         iwrk = min(nblock, mc(icur+1)-ii)
+         iwrk = min(iwrk,   na(jcur+1)-jj)
+
+         shft  = iwrk*ma(taskid_i+1)
+         shft2 = iwrk*nc(taskid_j+1)
+         shft3 = shft2+shft2
+
+*        **** set iwrk*nc(taskid_j+1) submatrix ==0 ****
+         call Parallel_shared_vector_zero(.false.,
+     >                                    3*nc(taskid_j+1)*iwrk,
+     >                                    work2)
+
+*        **** iwrk*nc(taskid_j+1) submatrix !=0 ****
+         if (ma(taskid_i+1).gt.0) then
+
+!$OMP MASTER
+*           **** pack current iwrk columns of A into work1 ***
+            if (taskid_j.eq.jcur) then
+               call dlacpy("G", ma(taskid_i+1),iwrk,
+     >                   A(1,jj+1), lda,
+     >                   work1,     ma(taskid_i+1))
+
+               call dlacpy("G", ma(taskid_i+1),iwrk,
+     >                   B(1,jj+1), lda,
+     >                   work1(1+shft),  ma(taskid_i+1))
+            end if
+
+c           **** broadcast work1  within my row ***
+#ifdef MPI4
+            stupid_msglen = 2*iwrk*ma(taskid_i+1)
+            stupid_taskid = jcur
+            call MPI_Bcast(work1,stupid_msglen,
+     >                     stupid_double,stupid_taskid,
+     >                     stupid_comm_j,stupid_ierr)
+#else
+            call MPI_Bcast(work1,2*iwrk*ma(taskid_i+1),
+     >                     MPI_DOUBLE_PRECISION,jcur,comm_j,ierr)
+#endif
+!$OMP END MASTER
+!$OMP BARRIER
+
+            if ((iwrk.gt.0)          .and.
+     >          (na(taskid_j+1).gt.0)) then
+
+               if ((tid.ge.ftid1).and.(tid.lt.(ftid1+nthr3))) then
+                  call dgemm2c_omp_group(1,tid-ftid1,nthr3,
+     >                                  iwrk,n2,npack2,nida2,
+     >                                  work1,HA,work2,
+     >                                  privatetmp)
+               end if
+
+               if ((tid.ge.ftid2).and.(tid.lt.(ftid2+nthr3))) then
+                  call dgemm2c_omp_group(2,tid-ftid2,nthr3,
+     >                                  iwrk,n2,npack2,nida2,
+     >                                  work1(1+shft),HA,work2(1+shft2),
+     >                                  privatetmp)
+               end if
+
+               if ((tid.ge.ftid3).and.(tid.lt.(ftid3+nthr3l))) then
+                  call dgemm2c_omp_group(3,tid-ftid3,nthr3l,
+     >                                  iwrk,n2,npack2,nida2,
+     >                                  work1(1+shft),HB,work2(1+shft3),
+     >                                  privatetmp)
+               end if
+            end if
+
+         end if
+
+!$OMP BARRIER
+!$OMP MASTER
+c        **** summ to node that holds current rows of C ****
+#ifdef MPI4
+         stupid_msglen = 3*nc(taskid_j+1)*iwrk
+         stupid_taskid = icur
+         call MPI_Reduce(work2,work1,stupid_msglen,
+     >                   stupid_double,stupid_sum,
+     >                   stupid_taskid,stupid_comm_i,stupid_ierr)
+#else
+         call MPI_Reduce(work2,work1,3*nc(taskid_j+1)*iwrk,
+     >                   MPI_DOUBLE_PRECISION,MPI_SUM,icur,comm_i,ierr)
+#endif
+!$OMP END MASTER
+!$OMP BARRIER
+
+c        **** add to current rows of C ****
+         if (taskid_i.eq.icur) then
+            shift = 1
+            do i=ii,(ii+iwrk-1)
+               call daxpy_omp(nc(taskid_j+1),1.0d0,
+     >                           work1(shift),iwrk,
+     >                           C(i+1,1,1),mc(taskid_i+1))
+               call daxpy_omp(nc(taskid_j+1),1.0d0,
+     >                        work1(shift+shft2),iwrk,
+     >                        C(i+1,1,2),mc(taskid_i+1))
+               call daxpy_omp(nc(taskid_j+1),1.0d0,
+     >                        work1(shift+shft3),iwrk,
+     >                       C(i+1,1,3),mc(taskid_i+1))
+               shift = shift + 1
+            end do
+         end if
+
+         ii = ii + iwrk
+         jj = jj + iwrk
+         kk = kk + iwrk
+
+         if (jj.ge.na(jcur+1)) then
+           jcur = jcur + 1
+           jj   = 0
+         end if
+         if (ii.ge.mc(icur+1)) then
+           icur = icur + 1
+           ii   = 0
+         end if
+
+      end do
+
+      return
+      end
+
+
+
 *     ***********************************
 *     *                                 *
 *     *   DMatrix_combo_dgemm2c_omp     *
diff --git a/src/nwpw/nwpwlib/Parallel/Parallel-mpi.F b/src/nwpw/nwpwlib/Parallel/Parallel-mpi.F
index 28b33edf625..e8a1d9e414e 100644
--- a/src/nwpw/nwpwlib/Parallel/Parallel-mpi.F
+++ b/src/nwpw/nwpwlib/Parallel/Parallel-mpi.F
@@ -91,6 +91,8 @@ subroutine Parallel_Init()
       stupid_integer = MPI_INTEGER
       stupid_double  = MPI_DOUBLE_PRECISION
       stupid_complex = MPI_DOUBLE_COMPLEX
+      stupid_real    = MPI_REAL
+      stupid_scomplex = MPI_COMPLEX
       stupid_comm_i   = comm_world
       stupid_comm_j   = -99
       stupid_comm_k   = -99
diff --git a/src/nwpw/nwpwlib/Parallel/Parallel.F b/src/nwpw/nwpwlib/Parallel/Parallel.F
index 4780c6b8513..90882ca2a2b 100644
--- a/src/nwpw/nwpwlib/Parallel/Parallel.F
+++ b/src/nwpw/nwpwlib/Parallel/Parallel.F
@@ -629,6 +629,67 @@ subroutine Parallel_shared_vector_copy(barrier,n,a,b)
       end 
 
 
+*     *************************************
+*     *                                   *
+*     *    Parallel_shared_vector_scopy   *
+*     *                                   *
+*     *************************************
+      subroutine Parallel_shared_vector_scopy(barrier,n,a,b)
+      implicit none
+      logical barrier
+      integer n
+      real a(*),b(*)
+
+#ifdef USE_OPENMP
+      integer nbig,tid,nthr,nsz,istart
+      parameter (nbig=1000)
+
+c     **** external functions ****
+      integer  Parallel_nthreads,Parallel_threadid
+      external Parallel_nthreads,Parallel_threadid
+
+      nthr = Parallel_nthreads()
+      if (nthr.eq.1) then
+         call scopy(n,a,1,b,1)
+      else
+
+         if (n.gt.nbig) then
+            tid    = Parallel_threadid()
+            istart = 1 + tid*(n/nthr)
+            if (tid.eq.(nthr-1)) then
+               nsz = n/nthr + mod(n,nthr)
+            else
+               nsz = n/nthr
+            end if
+            if (barrier) then
+               call scopy(nsz,a(istart),1,b(istart),1)
+!$OMP BARRIER
+            else
+               call scopy(nsz,a(istart),1,b(istart),1)
+            end if
+
+         else
+            if (barrier) then
+!$OMP MASTER
+               call scopy(n,a,1,b,1)
+!$OMP END MASTER
+!$OMP BARRIER
+            else
+!$OMP MASTER
+               call scopy(n,a,1,b,1)
+!$OMP END MASTER
+            end if
+         end if
+      end if
+#else
+      call scopy(n,a,1,b,1)
+#endif
+      return
+      end
+
+
+
+
 
 *     *************************************
 *     *                                   *
@@ -749,6 +810,65 @@ subroutine Parallel_shared_vector_zero(barrier,n,b)
       return
       end 
 
+*     *************************************
+*     *                                   *
+*     *    Parallel_shared_vector_szero   *
+*     *                                   *
+*     *************************************
+      subroutine Parallel_shared_vector_szero(barrier,n,b)
+      implicit none
+      logical barrier
+      integer n
+      real b(*)
+
+#ifdef USE_OPENMP
+      integer nbig,tid,nthr,nsz,istart
+      parameter (nbig=1000)
+
+c     **** external functions ****
+      integer  Parallel_nthreads,Parallel_threadid
+      external Parallel_nthreads,Parallel_threadid
+
+      nthr = Parallel_nthreads()
+      if (nthr.eq.1) then
+         call scopy(n,0.0,0,b,1)
+      else
+
+         if (n.gt.nbig) then
+            tid    = Parallel_threadid()
+            istart = 1 + tid*(n/nthr)
+            if (tid.eq.(nthr-1)) then
+               nsz = n/nthr + mod(n,nthr)
+            else
+               nsz = n/nthr
+            end if
+            if (barrier) then
+               call scopy(nsz,0.0,0,b(istart),1)
+!$OMP BARRIER
+            else
+               call scopy(nsz,0.0,0,b(istart),1)
+            end if
+
+         else
+            if (barrier) then
+!$OMP MASTER
+               call scopy(n,0.0,0,b,1)
+!$OMP END MASTER
+!$OMP BARRIER
+            else
+!$OMP MASTER
+               call scopy(n,0.0,0,b,1)
+!$OMP END MASTER
+            end if
+         end if
+      end if
+#else
+      call scopy(n,0.0,0,b,1)
+#endif
+      return
+      end
+
+
 
 *     *************************************
 *     *                                   *
@@ -853,6 +973,41 @@ subroutine Parallel_shared_copy(barrier,a,b)
       end
 
 
+*     *************************************
+*     *                                   *
+*     *        Parallel_shared_scopy      *
+*     *                                   *
+*     *************************************
+      subroutine Parallel_shared_scopy(barrier,a,b)
+      implicit none
+      logical barrier
+      real a,b
+
+#ifdef USE_OPENMP
+c     **** external functions ****
+      integer  Parallel_nthreads
+      external Parallel_nthreads
+
+      if (Parallel_nthreads().eq.1) then
+         b = a
+      else
+         if (barrier) then
+!$OMP MASTER
+            b = a
+!$OMP END MASTER
+!$OMP BARRIER
+         else
+!$OMP MASTER
+            b = a
+!$OMP END MASTER
+         end if
+      end if
+#else
+      b = a
+#endif
+      return
+      end
+
 *     *************************************
 *     *                                   *
 *     *        Parallel_shared_icopy      *
diff --git a/src/nwpw/nwpwlib/Parallel/stupid_mpi4.fh b/src/nwpw/nwpwlib/Parallel/stupid_mpi4.fh
index a37f25ae05c..87d42afe755 100644
--- a/src/nwpw/nwpwlib/Parallel/stupid_mpi4.fh
+++ b/src/nwpw/nwpwlib/Parallel/stupid_mpi4.fh
@@ -5,6 +5,7 @@
 *     *** dummy block for mpif4 bindings ***
       integer*4 stupid_world,stupid_sum,stupid_max,stupid_min
       integer*4 stupid_complex,stupid_double,stupid_integer
+      integer*4 stupid_scomplex,stupid_real
       integer*4 stupid_character 
       integer*4 stupid_mpi_group
       integer*4 stupid_np_i,stupid_group_i,stupid_comm_i
@@ -13,6 +14,7 @@
       common / stupid_mpi4_parallel / 
      >       stupid_world,stupid_sum,stupid_max,stupid_min,
      >       stupid_complex,stupid_double,stupid_integer,
+     >       stupid_scomplex,stupid_real,
      >       stupid_character,
      >       stupid_mpi_group,
      >       stupid_np_i,stupid_group_i,stupid_comm_i,
diff --git a/src/nwpw/nwpwlib/Pneb/Pneb.F b/src/nwpw/nwpwlib/Pneb/Pneb.F
index be342a26082..6be1aa22b29 100644
--- a/src/nwpw/nwpwlib/Pneb/Pneb.F
+++ b/src/nwpw/nwpwlib/Pneb/Pneb.F
@@ -4315,17 +4315,62 @@ subroutine Pneb_w_eye(mbb,nbb,A,scal)
 
 
 
+*     **********************************************
+*     *                                            *
+*     *             Pneb_w_trace                   *
+*     *                                            *
+*     **********************************************
+      subroutine Pneb_w_trace(mbb,nbb,hml,val)
+      implicit none
+      integer mbb,nbb
+      complex*16 hml(*)
+      real*8 val
 
+#include "Pneb.fh"
 
+*     **** local variables ****
+      integer nb,ms,nb1,nb2,ms1,ms2,ishift2,ishift3,shift2,shift3
+      integer j,k,indx,indxt
 
+      val = 0.0d0
+      call assign_nb(nbb,nb1,nb2)
+      call assign_ms(mbb,ms1,ms2)
+      if (mbb.eq.0) then
+         ishift2 = ne(1)*ne(1)
+      else
+         ishift2 = 0
+      end if
+      if (nbb.eq.0) then
+         if (spin_orbit) then
+           ishift3 = ne(1)*ne(1)
+         else
+           ishift3 = ne(1)*ne(1) + ne(2)*ne(2)
+         end if
+      else
+         ishift3 = 0
+      end if
+      do nb=nb1,nb2
+        shift3 = (nb-nb1)*ishift3
+        do ms=ms1,ms2
+          if (ne(ms).le.0) go to 30
+          shift2 = (ms-ms1)*ishift2 + shift3
+          do k=1,ne(ms)
+             indx = k + (k-1)*ne(ms) + shift2
+             val = val + dble(hml(indx))
+          end do
+ 30     continue
+        end do
+      end do
+      return
+      end
 
 
 *     **********************************************
 *     *                                            *
-*     *             Pneb_w_trace               *
+*     *             Pneb_w_trace_weight            *
 *     *                                            *
 *     **********************************************
-      subroutine Pneb_w_trace(mbb,nbb,hml,val)
+      subroutine Pneb_w_trace_weight(mbb,nbb,hml,val)
       implicit none
       integer mbb,nbb
       complex*16 hml(*)
@@ -4336,6 +4381,11 @@ subroutine Pneb_w_trace(mbb,nbb,hml,val)
 *     **** local variables ****
       integer nb,ms,nb1,nb2,ms1,ms2,ishift2,ishift3,shift2,shift3
       integer j,k,indx,indxt
+      real*8  weight
+
+*     **** external functions ****
+      real*8   brillioun_weight
+      external brillioun_weight
 
       val = 0.0d0
       call assign_nb(nbb,nb1,nb2)
@@ -4355,13 +4405,14 @@ subroutine Pneb_w_trace(mbb,nbb,hml,val)
          ishift3 = 0
       end if
       do nb=nb1,nb2
+        weight = brillioun_weight(nb)
         shift3 = (nb-nb1)*ishift3
         do ms=ms1,ms2
           if (ne(ms).le.0) go to 30
-          shift2 = (ms1-1)*ishift2 + shift3
+          shift2 = (ms-ms1)*ishift2 + shift3
           do k=1,ne(ms)
              indx = k + (k-1)*ne(ms) + shift2
-             val = val + dble(hml(indx))
+             val = val + dble(hml(indx))*weight
           end do
  30     continue
         end do
diff --git a/src/nwpw/nwpwlib/TMatrix/GNUmakefile b/src/nwpw/nwpwlib/TMatrix/GNUmakefile
index 46536a26728..c42b9838f68 100644
--- a/src/nwpw/nwpwlib/TMatrix/GNUmakefile
+++ b/src/nwpw/nwpwlib/TMatrix/GNUmakefile
@@ -5,9 +5,11 @@
   OBJ_OPTIMIZE = dgemm_omp.o \
 		 dgamm_omp.o \
 		 daxpy_omp.o \
+		 saxpy_omp.o \
 		 dscal_omp.o zscal_omp.o \
 		 ffm_multiply_omp_group.o \
 		 zgemm_omp.o \
+		 sgemm_omp.o \
 		 ffw_multiply_omp_group.o 
   OBJ = 
 
@@ -15,7 +17,7 @@
 
       LIBRARY = libnwpwlib.a
 
-    USES_BLAS = dgemm_omp.F ffm_multiply_omp_group.F zgemm_omp.F ffw_multiply_omp_group.F
+    USES_BLAS = dgemm_omp.F sgemm_omp.F ffm_multiply_omp_group.F zgemm_omp.F ffw_multiply_omp_group.F
 
   LIB_DEFINES = 
 
diff --git a/src/nwpw/nwpwlib/TMatrix/saxpy_omp.F b/src/nwpw/nwpwlib/TMatrix/saxpy_omp.F
new file mode 100644
index 00000000000..855704304ba
--- /dev/null
+++ b/src/nwpw/nwpwlib/TMatrix/saxpy_omp.F
@@ -0,0 +1,197 @@
+*> \brief \b SAXPY
+*
+*  =========== DOCUMENTATION ===========
+*
+* Online html documentation available at 
+*            http://www.netlib.org/lapack/explore-html/ 
+*
+*  Definition:
+*  ===========
+*
+*       SUBROUTINE SAXPY(N,DA,DX,INCX,DY,INCY)
+* 
+*       .. Scalar Arguments ..
+*       REAL DA
+*       INTEGER INCX,INCY,N
+*       ..
+*       .. Array Arguments ..
+*       REAL DX(*),DY(*)
+*       ..
+*  
+*
+*> \par Purpose:
+*  =============
+*>
+*> \verbatim
+*>
+*>    SAXPY constant times a vector plus a vector.
+*>    uses unrolled loops for increments equal to one.
+*> \endverbatim
+*
+*  Authors:
+*  ========
+*
+*> \author Univ. of Tennessee 
+*> \author Univ. of California Berkeley 
+*> \author Univ. of Colorado Denver 
+*> \author NAG Ltd. 
+*
+*> \date November 2011
+*
+*> \ingroup real_blas_level1
+*
+*> \par Further Details:
+*  =====================
+*>
+*> \verbatim
+*>
+*>     jack dongarra, linpack, 3/11/78.
+*>     modified 12/3/93, array(1) declarations changed to array(*)
+*> \endverbatim
+*>
+*  =====================================================================
+      SUBROUTINE SAXPY_OMP(N,DA,DX,INCX,DY,INCY)
+*
+*  -- Reference BLAS level1 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      REAL DA
+      INTEGER INCX,INCY,N
+*     ..
+*     .. Array Arguments ..
+      REAL DX(*),DY(*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. Local Scalars ..
+      INTEGER I,IX,IY,M,MP1
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC MOD
+*     ..
+      IF (N.LE.0) RETURN
+      IF (DA.EQ.0.0d0) RETURN
+      IF (INCX.EQ.1 .AND. INCY.EQ.1) THEN
+*
+*        code for both increments equal to 1
+*
+*
+*        clean-up loop
+*
+         M = MOD(N,4)
+         IF (M.NE.0) THEN
+!$OMP DO
+            DO I = 1,M
+               DY(I) = DY(I) + DA*DX(I)
+            END DO
+!$OMP END DO
+         END IF
+         MP1 = M + 1
+         IF (N.LT.4) RETURN
+!$OMP DO
+         DO I = MP1,N,4
+            DY(I) = DY(I) + DA*DX(I)
+            DY(I+1) = DY(I+1) + DA*DX(I+1)
+            DY(I+2) = DY(I+2) + DA*DX(I+2)
+            DY(I+3) = DY(I+3) + DA*DX(I+3)
+         END DO
+!$OMP END DO
+      ELSE
+*
+*        code for unequal increments or equal increments
+*          not equal to 1
+*
+         IX = 1
+         IY = 1
+!$OMP DO
+         DO I = 1,N
+          IX = 1+(I-1)*INCX
+          IY = 1+(I-1)*INCY
+          DY(IY) = DY(IY) + DA*DX(IX)
+          !IX = IX + INCX
+          !IY = IY + INCY
+         END DO
+!$OMP END DO
+      END IF
+      RETURN
+      END
+
+
+
+      SUBROUTINE SAXPY_OMP_NOWAIT(N,DA,DX,INCX,DY,INCY)
+*
+*  -- Reference BLAS level1 routine (version 3.4.0) --
+*  -- Reference BLAS is a software package provided by Univ. of Tennessee,    --
+*  -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+*     November 2011
+*
+*     .. Scalar Arguments ..
+      REAL DA
+      INTEGER INCX,INCY,N
+*     ..
+*     .. Array Arguments ..
+      REAL DX(*),DY(*)
+*     ..
+*
+*  =====================================================================
+*
+*     .. Local Scalars ..
+      INTEGER I,IX,IY,M,MP1
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC MOD
+*     ..
+      IF (N.LE.0) RETURN
+      IF (DA.EQ.0.0d0) RETURN
+      IF (INCX.EQ.1 .AND. INCY.EQ.1) THEN
+*
+*        code for both increments equal to 1
+*
+*
+*        clean-up loop
+*
+         M = MOD(N,4)
+         IF (M.NE.0) THEN
+!$OMP DO
+            DO I = 1,M
+               DY(I) = DY(I) + DA*DX(I)
+            END DO
+!$OMP END DO NOWAIT
+         END IF
+         MP1 = M + 1
+         IF (N.LT.4) RETURN
+!$OMP DO
+         DO I = MP1,N,4
+            DY(I) = DY(I) + DA*DX(I)
+            DY(I+1) = DY(I+1) + DA*DX(I+1)
+            DY(I+2) = DY(I+2) + DA*DX(I+2)
+            DY(I+3) = DY(I+3) + DA*DX(I+3)
+         END DO
+!$OMP END DO NOWAIT
+      ELSE
+*
+*        code for unequal increments or equal increments
+*          not equal to 1
+*
+         IX = 1
+         IY = 1
+!$OMP DO
+         DO I = 1,N
+          IX = 1+(I-1)*INCX
+          IY = 1+(I-1)*INCY
+          DY(IY) = DY(IY) + DA*DX(IX)
+          !IX = IX + INCX
+          !IY = IY + INCY
+         END DO
+!$OMP END DO NOWAIT
+      END IF
+      RETURN
+      END
+c $Id: saxpy_omp.f 24342 2013-06-22 05:32:15Z d3y133 $
+
+
+
diff --git a/src/nwpw/nwpwlib/TMatrix/sgemm_omp.F b/src/nwpw/nwpwlib/TMatrix/sgemm_omp.F
new file mode 100644
index 00000000000..fe8abb97d65
--- /dev/null
+++ b/src/nwpw/nwpwlib/TMatrix/sgemm_omp.F
@@ -0,0 +1,658 @@
+      SUBROUTINE SGEMM_OMP(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,
+     >                     BETA,C,LDC)
+*     .. Scalar Arguments ..
+      REAL ALPHA,BETA
+      INTEGER K,LDA,LDB,LDC,M,N
+      CHARACTER TRANSA,TRANSB
+*     ..
+*     .. Array Arguments ..
+      REAL A(LDA,*),B(LDB,*),C(LDC,*)
+*     ..
+*
+*  Purpose
+*  =======
+*
+*  SGEMM  performs one of the matrix-matrix operations
+*
+*     C := alpha*op( A )*op( B ) + beta*C,
+*
+*  where  op( X ) is one of
+*
+*     op( X ) = X   or   op( X ) = X',
+*
+*  alpha and beta are scalars, and A, B and C are matrices, with op( A )
+*  an m by k matrix,  op( B )  a  k by n matrix and  C an m by n matrix.
+*
+*  Arguments
+*  ==========
+*
+*  TRANSA - CHARACTER*1.
+*           On entry, TRANSA specifies the form of op( A ) to be used in
+*           the matrix multiplication as follows:
+*
+*              TRANSA = 'N' or 'n',  op( A ) = A.
+*
+*              TRANSA = 'T' or 't',  op( A ) = A'.
+*
+*              TRANSA = 'C' or 'c',  op( A ) = A'.
+*
+*           Unchanged on exit.
+*
+*  TRANSB - CHARACTER*1.
+*           On entry, TRANSB specifies the form of op( B ) to be used in
+*           the matrix multiplication as follows:
+*
+*              TRANSB = 'N' or 'n',  op( B ) = B.
+*
+*              TRANSB = 'T' or 't',  op( B ) = B'.
+*
+*              TRANSB = 'C' or 'c',  op( B ) = B'.
+*
+*           Unchanged on exit.
+*
+*  M      - INTEGER.
+*           On entry,  M  specifies  the number  of rows  of the  matrix
+*           op( A )  and of the  matrix  C.  M  must  be at least  zero.
+*           Unchanged on exit.
+*
+*  N      - INTEGER.
+*           On entry,  N  specifies the number  of columns of the matrix
+*           op( B ) and the number of columns of the matrix C. N must be
+*           at least zero.
+*           Unchanged on exit.
+*
+*  K      - INTEGER.
+*           On entry,  K  specifies  the number of columns of the matrix
+*           op( A ) and the number of rows of the matrix op( B ). K must
+*           be at least  zero.
+*           Unchanged on exit.
+*
+*  ALPHA  - REAL.
+*           On entry, ALPHA specifies the scalar alpha.
+*           Unchanged on exit.
+*
+*  A      - REAL array of DIMENSION ( LDA, ka ), where ka is
+*           k  when  TRANSA = 'N' or 'n',  and is  m  otherwise.
+*           Before entry with  TRANSA = 'N' or 'n',  the leading  m by k
+*           part of the array  A  must contain the matrix  A,  otherwise
+*           the leading  k by m  part of the array  A  must contain  the
+*           matrix A.
+*           Unchanged on exit.
+*
+*  LDA    - INTEGER.
+*           On entry, LDA specifies the first dimension of A as declared
+*           in the calling (sub) program. When  TRANSA = 'N' or 'n' then
+*           LDA must be at least  max( 1, m ), otherwise  LDA must be at
+*           least  max( 1, k ).
+*           Unchanged on exit.
+*
+*  B      - REAL array of DIMENSION ( LDB, kb ), where kb is
+*           n  when  TRANSB = 'N' or 'n',  and is  k  otherwise.
+*           Before entry with  TRANSB = 'N' or 'n',  the leading  k by n
+*           part of the array  B  must contain the matrix  B,  otherwise
+*           the leading  n by k  part of the array  B  must contain  the
+*           matrix B.
+*           Unchanged on exit.
+*
+*  LDB    - INTEGER.
+*           On entry, LDB specifies the first dimension of B as declared
+*           in the calling (sub) program. When  TRANSB = 'N' or 'n' then
+*           LDB must be at least  max( 1, k ), otherwise  LDB must be at
+*           least  max( 1, n ).
+*           Unchanged on exit.
+*
+*  BETA   - REAL.
+*           On entry,  BETA  specifies the scalar  beta.  When  BETA  is
+*           supplied as zero then C need not be set on input.
+*           Unchanged on exit.
+*
+*  C      - REAl array of DIMENSION ( LDC, n ).
+*           Before entry, the leading  m by n  part of the array  C must
+*           contain the matrix  C,  except when  beta  is zero, in which
+*           case C need not be set on entry.
+*           On exit, the array  C  is overwritten by the  m by n  matrix
+*           ( alpha*op( A )*op( B ) + beta*C ).
+*
+*  LDC    - INTEGER.
+*           On entry, LDC specifies the first dimension of C as declared
+*           in  the  calling  (sub)  program.   LDC  must  be  at  least
+*           max( 1, m ).
+*           Unchanged on exit.
+*
+*
+*  Level 3 Blas routine.
+*
+*  -- Written on 8-February-1989.
+*     Jack Dongarra, Argonne National Laboratory.
+*     Iain Duff, AERE Harwell.
+*     Jeremy Du Croz, Numerical Algorithms Group Ltd.
+*     Sven Hammarling, Numerical Algorithms Group Ltd.
+*
+*
+*     .. External Functions ..
+      LOGICAL LSAME
+      EXTERNAL LSAME
+      INTEGER  Parallel_threadid,Parallel_nthreads
+      EXTERNAL Parallel_threadid,Parallel_nthreads
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC MAX
+*     ..
+      INTEGER NB
+      PARAMETER (NB=32)
+
+*     .. Local Scalars ..
+      REAL TEMP1(NB),TEMP
+      INTEGER I,INFO,J,L,NCOLA,NROWA,NROWB
+      LOGICAL NOTA,NOTB
+      integer cidj,tid,nthr,Mtid,Itid,r
+*     ..
+*     .. Parameters ..
+      REAL ONE,ZERO
+      PARAMETER (ONE=1.0e+0,ZERO=0.0e+0)
+*     ..
+*
+      nthr = Parallel_nthreads()
+      if (nthr.le.1) then
+         call SGEMM(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,
+     >              BETA,C,LDC)
+         return
+      end if
+      tid  = Parallel_threadid()
+
+*     Set  NOTA  and  NOTB  as  true if  A  and  B  respectively are not
+*     transposed and set  NROWA, NCOLA and  NROWB  as the number of rows
+*     and  columns of  A  and the  number of  rows  of  B  respectively.
+*
+      NOTA = LSAME(TRANSA,'N')
+      NOTB = LSAME(TRANSB,'N')
+      IF (NOTA) THEN
+          NROWA = M
+          NCOLA = K
+      ELSE
+          NROWA = K
+          NCOLA = M
+      END IF
+      IF (NOTB) THEN
+          NROWB = K
+      ELSE
+          NROWB = N
+      END IF
+*
+*     Test the input parameters.
+*
+      INFO = 0
+      IF ((.NOT.NOTA) .AND. (.NOT.LSAME(TRANSA,'C')) .AND.
+     +    (.NOT.LSAME(TRANSA,'T'))) THEN
+          INFO = 1
+      ELSE IF ((.NOT.NOTB) .AND. (.NOT.LSAME(TRANSB,'C')) .AND.
+     +         (.NOT.LSAME(TRANSB,'T'))) THEN
+          INFO = 2
+      ELSE IF (M.LT.0) THEN
+          INFO = 3
+      ELSE IF (N.LT.0) THEN
+          INFO = 4
+      ELSE IF (K.LT.0) THEN
+          INFO = 5
+      ELSE IF (LDA.LT.MAX(1,NROWA)) THEN
+          INFO = 8
+      ELSE IF (LDB.LT.MAX(1,NROWB)) THEN
+          INFO = 10
+      ELSE IF (LDC.LT.MAX(1,M)) THEN
+          INFO = 13
+      END IF
+      IF (INFO.NE.0) THEN
+          CALL XERBLA('SGEMM_OMP',INFO)
+          RETURN
+      END IF
+*
+*     Quick return if possible.
+*
+      IF ((M.EQ.0) .OR. (N.EQ.0) .OR.
+     +    (((ALPHA.EQ.ZERO).OR. (K.EQ.0)).AND. (BETA.EQ.ONE))) RETURN
+
+
+*
+*     And if  alpha.eq.zero.
+
+*
+      IF (ALPHA.EQ.ZERO) THEN
+          IF (BETA.EQ.ZERO) THEN
+              cidj = tid
+              DO 20 J = 1,N
+                  DO 10 I = cidj+1,M
+                      C(I,J) = ZERO
+   10             CONTINUE
+                  cidj = mod(cidj+M,nthr)
+   20         CONTINUE
+          ELSE
+              cidj = tid
+              DO 40 J = 1,N
+                  DO 30 I = cidj+1,M,nthr
+                      C(I,J) = BETA*C(I,J)
+   30             CONTINUE
+                  cidj = mod(cidj+M,nthr)
+   40         CONTINUE
+          END IF
+!$OMP BARRIER
+          RETURN
+      END IF
+*
+*     Start the operations.
+*
+      IF (NOTB) THEN
+          IF (NOTA) THEN
+*
+*           Form  C := alpha*A*B + beta*C.
+*
+            r    = mod(M,nthr)
+            if (tid.lt.r) then
+                Itid = tid*(M/nthr+1) + 1
+                Mtid = M/nthr + 1
+            else
+                Itid = r + tid*(M/nthr) + 1
+                Mtid = M/nthr 
+            end if
+            call SGEMM(TRANSA,TRANSB,Mtid,N,K,ALPHA,A(Itid,1),LDA,B,LDB,
+     >                 BETA,C(Itid,1),LDC)
+ 
+
+          ELSE
+*
+*           Form  C := alpha*A'*B + beta*C
+*
+              cidj = tid
+              DO 120 J = 1,N
+                  DO 110 I = cidj+1,M,nthr
+                         TEMP = ZERO
+                         DO 100 L = 1,K
+                             TEMP = TEMP + A(L,I)*B(L,J)
+  100                    CONTINUE
+                         IF (BETA.EQ.ZERO) THEN
+                             C(I,J) = ALPHA*TEMP
+                         ELSE
+                             C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+                         END IF
+  110             CONTINUE
+                  cidj = mod(cidj+M,nthr)
+  120         CONTINUE
+          END IF
+      ELSE
+          IF (NOTA) THEN
+*
+*           Form  C := alpha*A*B' + beta*C
+            r    = mod(M,nthr)
+            if (tid.lt.r) then
+                Itid = tid*(M/nthr+1) + 1
+                Mtid = M/nthr + 1
+            else
+                Itid = r + tid*(M/nthr) + 1
+                Mtid = M/nthr 
+            end if
+            call SGEMM(TRANSA,TRANSB,Mtid,N,K,ALPHA,A(Itid,1),LDA,B,LDB,
+     >                 BETA,C(Itid,1),LDC)
+
+          ELSE
+*
+*           Form  C := alpha*A'*B' + beta*C
+*
+              cidj = tid
+              DO 200 J = 1,N
+                  DO 190 I = cidj+1,M,nthr
+                      TEMP = ZERO
+                      DO 180 L = 1,K
+                          TEMP = TEMP + A(L,I)*B(J,L)
+  180                 CONTINUE
+                      IF (BETA.EQ.ZERO) THEN
+                          C(I,J) = ALPHA*TEMP
+                      ELSE
+                          C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+                      END IF
+  190             CONTINUE
+                  cidj = mod(cidj+M,nthr)
+  200         CONTINUE
+          END IF
+      END IF
+*
+!$OMP BARRIER
+      RETURN
+*
+*     End of SGEMM_OMP .
+*
+      END
+
+
+
+
+****************************************************
+***** subroutine with no OMP barrier at the end ****
+****************************************************
+
+      SUBROUTINE SGEMM_OMP0(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,
+     >                     BETA,C,LDC)
+*     .. Scalar Arguments ..
+      REAL ALPHA,BETA
+      INTEGER K,LDA,LDB,LDC,M,N
+      CHARACTER TRANSA,TRANSB
+*     ..
+*     .. Array Arguments ..
+      REAL A(LDA,*),B(LDB,*),C(LDC,*)
+*     ..
+
+*
+*  Purpose
+*  =======
+*
+*  SGEMM  performs one of the matrix-matrix operations
+*
+*     C := alpha*op( A )*op( B ) + beta*C,
+*
+*  where  op( X ) is one of
+*
+*     op( X ) = X   or   op( X ) = X',
+*
+*  alpha and beta are scalars, and A, B and C are matrices, with op( A )
+*  an m by k matrix,  op( B )  a  k by n matrix and  C an m by n matrix.
+*
+*  Arguments
+*  ==========
+*
+*  TRANSA - CHARACTER*1.
+*           On entry, TRANSA specifies the form of op( A ) to be used in
+*           the matrix multiplication as follows:
+*
+*              TRANSA = 'N' or 'n',  op( A ) = A.
+*
+*              TRANSA = 'T' or 't',  op( A ) = A'.
+*
+*              TRANSA = 'C' or 'c',  op( A ) = A'.
+*
+*           Unchanged on exit.
+*
+*  TRANSB - CHARACTER*1.
+*           On entry, TRANSB specifies the form of op( B ) to be used in
+*           the matrix multiplication as follows:
+*
+*              TRANSB = 'N' or 'n',  op( B ) = B.
+*
+*              TRANSB = 'T' or 't',  op( B ) = B'.
+*
+*              TRANSB = 'C' or 'c',  op( B ) = B'.
+*
+*           Unchanged on exit.
+*
+*  M      - INTEGER.
+*           On entry,  M  specifies  the number  of rows  of the  matrix
+*           op( A )  and of the  matrix  C.  M  must  be at least  zero.
+*           Unchanged on exit.
+*
+*  N      - INTEGER.
+*           On entry,  N  specifies the number  of columns of the matrix
+*           op( B ) and the number of columns of the matrix C. N must be
+*           at least zero.
+*           Unchanged on exit.
+*
+*  K      - INTEGER.
+*           On entry,  K  specifies  the number of columns of the matrix
+*           op( A ) and the number of rows of the matrix op( B ). K must
+*           be at least  zero.
+*           Unchanged on exit.
+*
+*  ALPHA  - REAL.
+*           On entry, ALPHA specifies the scalar alpha.
+*           Unchanged on exit.
+*
+*  A      - REAL array of DIMENSION ( LDA, ka ), where ka is
+*           k  when  TRANSA = 'N' or 'n',  and is  m  otherwise.
+*           Before entry with  TRANSA = 'N' or 'n',  the leading  m by k
+*           part of the array  A  must contain the matrix  A,  otherwise
+*           the leading  k by m  part of the array  A  must contain  the
+*           matrix A.
+*           Unchanged on exit.
+*
+*  LDA    - INTEGER.
+*           On entry, LDA specifies the first dimension of A as declared
+*           in the calling (sub) program. When  TRANSA = 'N' or 'n' then
+*           LDA must be at least  max( 1, m ), otherwise  LDA must be at
+*           least  max( 1, k ).
+*           Unchanged on exit.
+*
+*  B      - REAL array of DIMENSION ( LDB, kb ), where kb is
+*           n  when  TRANSB = 'N' or 'n',  and is  k  otherwise.
+*           Before entry with  TRANSB = 'N' or 'n',  the leading  k by n
+*           part of the array  B  must contain the matrix  B,  otherwise
+*           the leading  n by k  part of the array  B  must contain  the
+*           matrix B.
+*           Unchanged on exit.
+*
+*  LDB    - INTEGER.
+*           On entry, LDB specifies the first dimension of B as declared
+*           in the calling (sub) program. When  TRANSB = 'N' or 'n' then
+*           LDB must be at least  max( 1, k ), otherwise  LDB must be at
+*           least  max( 1, n ).
+*           Unchanged on exit.
+*
+*  BETA   - REAL.
+*           On entry,  BETA  specifies the scalar  beta.  When  BETA  is
+*           supplied as zero then C need not be set on input.
+*           Unchanged on exit.
+*
+*  C      - REAL array of DIMENSION ( LDC, n ).
+*           Before entry, the leading  m by n  part of the array  C must
+*           contain the matrix  C,  except when  beta  is zero, in which
+*           case C need not be set on entry.
+*           On exit, the array  C  is overwritten by the  m by n  matrix
+*           ( alpha*op( A )*op( B ) + beta*C ).
+*
+*  LDC    - INTEGER.
+*           On entry, LDC specifies the first dimension of C as declared
+*           in  the  calling  (sub)  program.   LDC  must  be  at  least
+*           max( 1, m ).
+*           Unchanged on exit.
+*
+*
+*  Level 3 Blas routine.
+*
+*  -- Written on 8-February-1989.
+*     Jack Dongarra, Argonne National Laboratory.
+*     Iain Duff, AERE Harwell.
+*     Jeremy Du Croz, Numerical Algorithms Group Ltd.
+*     Sven Hammarling, Numerical Algorithms Group Ltd.
+*
+*
+*     .. External Functions ..
+      LOGICAL LSAME
+      EXTERNAL LSAME
+      INTEGER  Parallel_threadid,Parallel_nthreads
+      EXTERNAL Parallel_threadid,Parallel_nthreads
+*     ..
+*     .. External Subroutines ..
+      EXTERNAL XERBLA
+*     ..
+*     .. Intrinsic Functions ..
+      INTRINSIC MAX
+*     ..
+      INTEGER NB
+      PARAMETER (NB=32)
+
+*     .. Local Scalars ..
+      REAL TEMP1(NB),TEMP
+      INTEGER I,INFO,J,L,NCOLA,NROWA,NROWB
+      LOGICAL NOTA,NOTB
+      integer cidj,tid,nthr,Mtid,Itid,r
+*     ..
+*     .. Parameters ..
+      REAL ONE,ZERO
+      PARAMETER (ONE=1.0e+0,ZERO=0.0e+0)
+*     ..
+*
+      nthr = Parallel_nthreads()
+      if (nthr.le.1) then
+         call SGEMM(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,
+     >              BETA,C,LDC)
+         return
+      end if
+      tid  = Parallel_threadid()
+
+*     Set  NOTA  and  NOTB  as  true if  A  and  B  respectively are not
+*     transposed and set  NROWA, NCOLA and  NROWB  as the number of rows
+*     and  columns of  A  and the  number of  rows  of  B  respectively.
+*
+      NOTA = LSAME(TRANSA,'N')
+      NOTB = LSAME(TRANSB,'N')
+      IF (NOTA) THEN
+          NROWA = M
+          NCOLA = K
+      ELSE
+          NROWA = K
+          NCOLA = M
+      END IF
+      IF (NOTB) THEN
+          NROWB = K
+      ELSE
+          NROWB = N
+      END IF
+*
+*     Test the input parameters.
+*
+      INFO = 0
+      IF ((.NOT.NOTA) .AND. (.NOT.LSAME(TRANSA,'C')) .AND.
+     +    (.NOT.LSAME(TRANSA,'T'))) THEN
+          INFO = 1
+      ELSE IF ((.NOT.NOTB) .AND. (.NOT.LSAME(TRANSB,'C')) .AND.
+     +         (.NOT.LSAME(TRANSB,'T'))) THEN
+          INFO = 2
+      ELSE IF (M.LT.0) THEN
+          INFO = 3
+      ELSE IF (N.LT.0) THEN
+          INFO = 4
+      ELSE IF (K.LT.0) THEN
+          INFO = 5
+      ELSE IF (LDA.LT.MAX(1,NROWA)) THEN
+          INFO = 8
+      ELSE IF (LDB.LT.MAX(1,NROWB)) THEN
+          INFO = 10
+      ELSE IF (LDC.LT.MAX(1,M)) THEN
+          INFO = 13
+      END IF
+      IF (INFO.NE.0) THEN
+          CALL XERBLA('SGEMM_OMP',INFO)
+          RETURN
+      END IF
+*
+*     Quick return if possible.
+*
+      IF ((M.EQ.0) .OR. (N.EQ.0) .OR.
+     +    (((ALPHA.EQ.ZERO).OR. (K.EQ.0)).AND. (BETA.EQ.ONE))) RETURN
+
+
+*
+*     And if  alpha.eq.zero.
+
+*
+      IF (ALPHA.EQ.ZERO) THEN
+          IF (BETA.EQ.ZERO) THEN
+              cidj = tid
+              DO 20 J = 1,N
+                  DO 10 I = cidj+1,M
+                      C(I,J) = ZERO
+   10             CONTINUE
+                  cidj = mod(cidj+M,nthr)
+   20         CONTINUE
+          ELSE
+              cidj = tid
+              DO 40 J = 1,N
+                  DO 30 I = cidj+1,M,nthr
+                      C(I,J) = BETA*C(I,J)
+   30             CONTINUE
+                  cidj = mod(cidj+M,nthr)
+   40         CONTINUE
+          END IF
+          RETURN
+      END IF
+*
+*     Start the operations.
+*
+      IF (NOTB) THEN
+          IF (NOTA) THEN
+*
+*           Form  C := alpha*A*B + beta*C.
+*
+            r    = mod(M,nthr)
+            if (tid.lt.r) then
+                Itid = tid*(M/nthr+1) + 1
+                Mtid = M/nthr + 1
+            else
+                Itid = r + tid*(M/nthr) + 1
+                Mtid = M/nthr 
+            end if
+            call SGEMM(TRANSA,TRANSB,Mtid,N,K,ALPHA,A(Itid,1),LDA,B,LDB,
+     >                 BETA,C(Itid,1),LDC)
+ 
+
+          ELSE
+*
+*           Form  C := alpha*A'*B + beta*C
+*
+              cidj = tid
+              DO 120 J = 1,N
+                  DO 110 I = cidj+1,M,nthr
+                         TEMP = ZERO
+                         DO 100 L = 1,K
+                             TEMP = TEMP + A(L,I)*B(L,J)
+  100                    CONTINUE
+                         IF (BETA.EQ.ZERO) THEN
+                             C(I,J) = ALPHA*TEMP
+                         ELSE
+                             C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+                         END IF
+  110             CONTINUE
+                  cidj = mod(cidj+M,nthr)
+  120         CONTINUE
+          END IF
+      ELSE
+          IF (NOTA) THEN
+*
+*           Form  C := alpha*A*B' + beta*C
+            r    = mod(M,nthr)
+            if (tid.lt.r) then
+                Itid = tid*(M/nthr+1) + 1
+                Mtid = M/nthr + 1
+            else
+                Itid = r + tid*(M/nthr) + 1
+                Mtid = M/nthr 
+            end if
+            call SGEMM(TRANSA,TRANSB,Mtid,N,K,ALPHA,A(Itid,1),LDA,B,LDB,
+     >                 BETA,C(Itid,1),LDC)
+
+          ELSE
+*
+*           Form  C := alpha*A'*B' + beta*C
+*
+              cidj = tid
+              DO 200 J = 1,N
+                  DO 190 I = cidj+1,M,nthr
+                      TEMP = ZERO
+                      DO 180 L = 1,K
+                          TEMP = TEMP + A(L,I)*B(J,L)
+  180                 CONTINUE
+                      IF (BETA.EQ.ZERO) THEN
+                          C(I,J) = ALPHA*TEMP
+                      ELSE
+                          C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+                      END IF
+  190             CONTINUE
+                  cidj = mod(cidj+M,nthr)
+  200         CONTINUE
+          END IF
+      END IF
+*
+      RETURN
+*
+*     End of SGEMM_OMP0
+*
+      END
+
diff --git a/src/nwpw/nwpwlib/control/control.F b/src/nwpw/nwpwlib/control/control.F
index 6696692e619..84755284dfc 100644
--- a/src/nwpw/nwpwlib/control/control.F
+++ b/src/nwpw/nwpwlib/control/control.F
@@ -452,13 +452,24 @@ logical function control_read(code_in,rtdb)
          end if
       end if
 
-      if (.not.btdb_cget(rtdb,'cgsd:input_ewavefunction_filename',
-     >                  1,input_ewavefunction_filename))
-     >  call util_file_prefix('emovecs',input_ewavefunction_filename)
+      !**** determing input_ewavefunction_filename ****
+      if (.not.btdb_cget(rtdb, 'pspw:input evectors', 
+     >                   1,input_ewavefunction_filename)) then
+         if (.not.btdb_cget(rtdb,'cgsd:input_ewavefunction_filename',
+     >                     1,input_ewavefunction_filename))
+     >     call util_file_prefix('emovecs',input_ewavefunction_filename)
+      end if
+
+
+      !**** determing output_ewavefunction_filename ****
+      if (.not.btdb_cget(rtdb,'pspw:output evectors', 
+     >                   1,output_ewavefunction_filename)) then
+         if (.not.btdb_cget(rtdb,'cgsd:output_ewavefunction_filename',
+     >                     1,output_ewavefunction_filename)) then
+            output_ewavefunction_filename=input_ewavefunction_filename
+         end if
+      end if
 
-      if (.not.btdb_cget(rtdb,'cgsd:output_ewavefunction_filename',
-     >                  1,output_ewavefunction_filename))
-     >  call util_file_prefix('emovecs',output_ewavefunction_filename)
 
       if (code.eq.11) then
      
@@ -1217,6 +1228,11 @@ logical function control_read(code_in,rtdb)
       if ((code.eq.4) .or.(code.eq.9).or.(code.eq.10))
      >   has_ngrid_small = .false.
 
+*     **** set single_p;recision hfx ****
+      if (.not.btdb_get(rtdb,'pspw:HFX_single_precision',mt_log,1,
+     >                  single_precision_on))
+     >   single_precision_on = .false.
+
 
 *     **** set fractional (smearing) parameters ****
       if (.not.
@@ -2807,6 +2823,20 @@ character*50 function control_output_epsi()
       return 
       end
 
+*     ***********************************
+*     *					*
+*     *		control_output_qpsi	*
+*     *					*
+*     ***********************************
+      character*50 function control_output_qpsi()
+      implicit none
+
+#include "control.fh"
+
+      control_output_qpsi = output_qwavefunction_filename
+      return 
+      end
+
 
 *     ***********************************
 *     *					*
@@ -2837,6 +2867,20 @@ character*50 function control_input_epsi()
       return 
       end
 
+*     ***********************************
+*     *					*
+*     *		control_input_qpsi	*
+*     *					*
+*     ***********************************
+      character*50 function control_input_qpsi()
+      implicit none
+
+#include "control.fh"
+
+      control_input_qpsi = input_qwavefunction_filename
+      return 
+      end
+
 
 *     ***********************************
 *     *					*
@@ -3284,6 +3328,50 @@ logical function control_check_number_virtuals()
       end
 
 
+*     *****************************************
+*     *                                       *
+*     *      control_check_q_orbitals         *
+*     *                                       *
+*     *****************************************
+      logical function control_check_q_orbitals()
+      implicit none
+
+#include "control.fh"
+
+*    *** local variables ***
+      logical check
+      integer ispin_wf,ne_wf(2),ne(2)
+
+*     ***** local functions ****
+      logical  qpsi_filefind
+      external qpsi_filefind
+      integer  psi_ne
+      external psi_ne
+
+*     **** check wavefunction file ****
+      if (qpsi_filefind()) then
+
+*        **** get mult and e-charge from wavefunction file ****
+         call psi_get_ne_qpsi(ispin_wf,ne_wf)
+         ne(1) = psi_ne(1)
+         ne(2) = psi_ne(2)
+
+         check = ((ne(1).eq.ne_wf(1)).and.
+     >            (ne(2).eq.ne_wf(2)).and.
+     >            (ispin.eq.ispin_wf))
+
+*     **** no wavefunction file ***
+      else
+         check = .false.
+      end if
+
+      control_check_q_orbitals = check
+      return
+      end
+
+
+
+
 
 *     ***********************************
 *     *					*
@@ -7091,13 +7179,13 @@ real*8 function control_gas_energy()
       common / control_rtdb1 / rtdb
 
 *     **** external functions ****
-      logical  nwpw_cosmo_on
-      external nwpw_cosmo_on
+      logical  nwpw_cosmo_on, nwpw_born_on
+      external nwpw_cosmo_on, nwpw_born_on
 
       real*8 egas
 
       egas = 0.0d0
-      if (nwpw_cosmo_on()) then
+      if (nwpw_cosmo_on().or.nwpw_born_on()) then
          if (.not.btdb_get(rtdb,'nwpw:gas_energy',mt_dbl,1,egas))
      >      egas = 0.0d0
       end if
@@ -7124,12 +7212,12 @@ logical function control_gas_energy_set(egas)
       common / control_rtdb1 / rtdb
 
 *     **** extertnal functions ****
-      logical  nwpw_cosmo_on
-      external nwpw_cosmo_on
+      logical  nwpw_cosmo_on,nwpw_born_on
+      external nwpw_cosmo_on,nwpw_born_on
       logical ok
 
       ok=.true.
-      if (.not.nwpw_cosmo_on()) then
+      if (.not.(nwpw_cosmo_on().or.nwpw_born_on())) then
          ok=ok.and.btdb_put(rtdb,'nwpw:gas_energy',mt_dbl,1,egas)
       end if
       control_gas_energy_set=ok
@@ -7363,3 +7451,18 @@ logical function control_Efield_on()
       control_Efield_on = value
       return
       end
+
+
+*     *********************************************
+*     *                                           *
+*     *        control_single_precision_on        *
+*     *                                           *
+*     *********************************************
+      logical function control_single_precision_on()
+      implicit none
+
+#include "control.fh"
+
+      control_single_precision_on = single_precision_on
+      return
+      end
diff --git a/src/nwpw/nwpwlib/control/control.fh b/src/nwpw/nwpwlib/control/control.fh
index e0f09fef919..f5da40dd875 100644
--- a/src/nwpw/nwpwlib/control/control.fh
+++ b/src/nwpw/nwpwlib/control/control.fh
@@ -9,6 +9,8 @@
       character*50 input_v_wavefunction_filename
       character*50 output_ewavefunction_filename
       character*50 input_ewavefunction_filename
+      character*50 output_qwavefunction_filename
+      character*50 input_qwavefunction_filename
       character*50 xyz_filename,cell_name
       character*12 boundry
       real*8      unita(3,3),unita_frozen(3,3)
@@ -29,6 +31,7 @@
       logical     balance,spin_orbit,dipole_motion
       logical     two_comp_ppot,frozen,pio,fast_erf,fmm,smooth_cutoff
       logical     hess_model,periodic_dipole,precondition
+      logical     single_precision_on
       integer     maxit_orb,maxit_orbs,scf_algorithm,ks_algorithm
       integer     diis_histories
       integer     symm_number,minimizer
@@ -54,7 +57,8 @@
      >                         balance,spin_orbit,dipole_motion,
      >                         two_comp_ppot,frozen,pio,fast_erf,
      >                         fmm,smooth_cutoff,hess_model,
-     >                         periodic_dipole,precondition
+     >                         periodic_dipole,precondition,
+     >                         single_precision_on
       common / control_blkchar / boutput_wavefunction_filename,
      >                         output_wavefunction_filename,
      >                         input_wavefunction_filename,
@@ -62,6 +66,8 @@
      >                         input_v_wavefunction_filename,
      >                         output_ewavefunction_filename,
      >                         input_ewavefunction_filename,
+     >                         output_qwavefunction_filename,
+     >                         input_qwavefunction_filename,
      >                         xyz_filename,cell_name,
      >                         boundry 
       common / control_blktime / cpu1_time,cpu2_time,
diff --git a/src/nwpw/nwpwlib/control/psi_get_ne.F b/src/nwpw/nwpwlib/control/psi_get_ne.F
index cc8637bae47..220d2527b4d 100644
--- a/src/nwpw/nwpwlib/control/psi_get_ne.F
+++ b/src/nwpw/nwpwlib/control/psi_get_ne.F
@@ -309,3 +309,112 @@ subroutine psi_get_ne_occupation(ispin,ne,occupation)
       return
       end
 
+
+
+
+*     ***********************************
+*     *                                 *
+*     *        psi_get_ne_qpsi          *
+*     *                                 *
+*     ***********************************
+
+      subroutine psi_get_ne_qpsi(ispin,ne)
+      implicit none
+      integer ispin,ne(2)
+
+#include        "stdio.fh"
+#include        "util.fh"
+
+*    *** local variables ***
+      logical oprint
+      integer version,l
+      integer nfft(3),nbrill,occupation
+      real*8  unita(3,3)
+      character*50 filename
+      character*255 full_filename
+
+      integer MASTER,taskid
+      parameter(MASTER=0)
+      integer msglen
+
+*     ***** local functions ****
+      logical      control_print
+      external     control_print
+      character*50 control_input_qpsi
+      external     control_input_qpsi
+      double precision control_unita
+      external         control_unita
+      integer  control_ngrid
+      external control_ngrid
+
+      call Parallel_taskid(taskid)
+      oprint = ((taskid.eq.MASTER).and.control_print(print_medium))
+
+*     **** open ELCIN binary file ****
+      if (taskid.eq.MASTER) then
+         filename = control_input_qpsi()
+         call util_file_name_noprefix(filename,.false.,
+     >                                .false.,
+     >                       full_filename)
+
+         l = index(full_filename,' ') -1
+         call openfile(4,full_filename,l,'r',l)
+         call iread(4,version,1)
+         call iread(4,nfft,3)
+         call dread(4,unita,9)
+         call iread(4,ispin,1)
+         call iread(4,ne,2)
+         nbrill = 1
+         if (version.eq.5) call iread(4,nbrill,1)
+         call iread(4,occupation,1)
+         call closefile(4)
+      end if
+
+c     **** send header to all nodes ****
+      msglen = 1
+      call Parallel_Brdcst_ivalues(MASTER,msglen,version)
+      msglen = 3
+      call Parallel_Brdcst_ivalues(MASTER,msglen,nfft)
+      msglen = 9
+      call Parallel_Brdcst_values(MASTER,msglen,unita)
+      msglen = 1
+      call Parallel_Brdcst_ivalues(MASTER,msglen,ispin)
+      msglen = 2
+      call Parallel_Brdcst_ivalues(MASTER,msglen,ne)
+      msglen = 1
+      call Parallel_Brdcst_ivalues(MASTER,msglen,occupation)
+
+
+*     ***** Error checking ****
+      if ( (nfft(1).ne.control_ngrid(1)) .or.
+     >     (nfft(2).ne.control_ngrid(2)) .or.
+     >     (nfft(3).ne.control_ngrid(3)) ) then
+         if (oprint) then
+            write(luout,*) "Error reading qpsi - bad grid"
+         end if
+      end if
+
+      if ( (unita(1,1).ne.control_unita(1,1)) .or.
+     >     (unita(2,1).ne.control_unita(2,1)) .or.
+     >     (unita(3,1).ne.control_unita(3,1)) .or.
+     >     (unita(1,2).ne.control_unita(1,2)) .or.
+     >     (unita(2,2).ne.control_unita(2,2)) .or.
+     >     (unita(3,2).ne.control_unita(3,2)) .or.
+     >     (unita(1,3).ne.control_unita(1,3)) .or.
+     >     (unita(2,3).ne.control_unita(2,3)) .or.
+     >     (unita(3,3).ne.control_unita(3,3)) ) then
+         if (oprint) then
+          write(luout,*) "Error reading qpsi - bad unitcell"
+          write(luout,*) " - Ignored if the following  parameter is set"
+          write(luout,*) " - set nwpw:psi_nolattice .true."
+         end if
+
+      end if
+
+      return
+      end 
+
+
+
+
+
diff --git a/src/nwpw/nwpwlib/control/psi_get_version.F b/src/nwpw/nwpwlib/control/psi_get_version.F
index 9640cafc504..7247b246b96 100644
--- a/src/nwpw/nwpwlib/control/psi_get_version.F
+++ b/src/nwpw/nwpwlib/control/psi_get_version.F
@@ -133,3 +133,46 @@ integer function v_psi_get_version()
 
 
 
+
+
+*     ***********************************
+*     *                                 *
+*     *          qpsi_get_version       *
+*     *                                 *
+*     ***********************************
+      integer function qpsi_get_version()
+      implicit none
+
+*    *** local variables ***
+      integer version,l
+      character*50 filename
+      character*255 full_filename
+
+      integer MASTER,taskid
+      parameter(MASTER=0)
+
+*     ***** local functions ****
+      character*50 control_input_qpsi
+      external     control_input_qpsi
+
+      call Parallel_taskid(taskid)
+
+*     **** open ELCIN binary file ****
+      if (taskid.eq.MASTER) then
+         filename = control_input_qpsi()
+         call util_file_name_noprefix(filename,.false.,
+     >                                .false.,
+     >                       full_filename)
+         l = index(full_filename,' ') -1
+         call openfile(4,full_filename,l,'r',l)
+         call iread(4,version,1)
+         call closefile(4)
+      end if
+
+c     **** send header to all nodes ****
+      call Parallel_Brdcst_ivalue(MASTER,version)
+
+      qpsi_get_version = version
+      return
+      end
+
diff --git a/src/nwpw/nwpwlib/ewald/ewald.F b/src/nwpw/nwpwlib/ewald/ewald.F
index 3447d13420d..023ec320140 100644
--- a/src/nwpw/nwpwlib/ewald/ewald.F
+++ b/src/nwpw/nwpwlib/ewald/ewald.F
@@ -900,13 +900,15 @@ subroutine ewald_f(fion)
       parameter (c6=0.00004306380d0)
 
 *     **** local variables ****
-      integer dutask
+      integer dutask,nthreads,threadid,ttid
       integer i,j,l,ii
       real*8  w,dx,dy,dz,x,y,z,r,zz
       real*8  sum,scal2,f
       real*8  sw1,sw2,sw3,zii
       common /ewald_f_sw1sw2/ sw1,sw2,sw3
 
+      real*8  sw10,sw20,sw30
+
 *     **** temporary workspace variables ****
       integer nion
       integer exi(2),s(2),tmp3(2)
@@ -920,10 +922,15 @@ subroutine ewald_f(fion)
       external lattice_omega,ewald_zv,dsum,ion_rion,util_erfc,ddot
       logical  control_fast_erf
       external control_fast_erf
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
 
       call nwpw_timing_start(21)
       nion = ion_nion()
       fast_erf = control_fast_erf()
+      threadid = Parallel_threadid()
+      nthreads = Parallel_nthreads()
+      ttid = threadid + nthreads*tid
 
 
 *     **** allocate temp workspace ****
@@ -961,15 +968,6 @@ subroutine ewald_f(fion)
          end do
          do ii=1,nion
             call ewald_strfac(ii,dcpl_mb(exi(1)))
-
-c         do i=1,enpack
-c            dbl_mb(tmp3(1)+i-1) 
-c     >              = ( dble(dcpl_mb(exi(1)+i-1))
-c     >                *dimag(dcpl_mb(s(1)+i-1))
-c     >              -  dimag(dcpl_mb(exi(1)+i-1))
-c     >                 *dble(dcpl_mb(s(1)+i-1))
-c     >                )*dbl_mb(vg(1)+i-1)
-c         end do
             call ewald_f_tmp3(enpack,
      >                        dcpl_mb(exi(1)),dcpl_mb(s(1)),
      >                        dbl_mb(vg(1)),dbl_mb(tmp3(1)))
@@ -977,18 +975,18 @@ subroutine ewald_f(fion)
 !$OMP MASTER
             zii=dbl_mb(zv(1)+ion_katm(ii)-1)
             sum=2.0d0*ddot(enpack,dbl_mb(eG(1)),1,dbl_mb(tmp3(1)),1)
-            dbl_mb(fx(1)+ii-1) = dbl_mb(fx(1)+ii-1) 
-     >                         +  sum*zii*scal2
+            dbl_mb(fx(1)+ii-1) = dbl_mb(fx(1)+ii-1) + sum*zii*scal2
+
             sum=2.0d0*ddot(enpack,dbl_mb(eG(2)),1,dbl_mb(tmp3(1)),1)
-            dbl_mb(fy(1)+ii-1) = dbl_mb(fy(1)+ii-1) 
-     >                         +  sum*zii*scal2
+            dbl_mb(fy(1)+ii-1) = dbl_mb(fy(1)+ii-1) + sum*zii*scal2
+
             sum=2.0d0*ddot(enpack,dbl_mb(eG(3)),1,dbl_mb(tmp3(1)),1)
-            dbl_mb(fz(1)+ii-1) = dbl_mb(fz(1)+ii-1) 
-     >                         +  sum*zii*scal2
+            dbl_mb(fz(1)+ii-1) = dbl_mb(fz(1)+ii-1) + sum*zii*scal2
 !$OMP END MASTER
-!$OMP BARRIER
          end do
       end if
+!$OMP BARRIER
+
     
       dutask=0
       do i=1,nion-1
@@ -998,14 +996,11 @@ subroutine ewald_f(fion)
         dy = ion_rion(2,i) - ion_rion(2,j)
         dz = ion_rion(3,i) - ion_rion(3,j)
         zz = ewald_zv(ion_katm(i)) * ewald_zv(ion_katm(j))
-!$OMP MASTER
-        sw1=0.0d0
-        sw2=0.0d0
-        sw3=0.0d0  
-!$OMP END MASTER
-!$OMP BARRIER
-!$OMP DO REDUCTION(+:sw1,sw2,sw3)
-        do l=1,nshl3d
+
+        sw10 = 0.0d0
+        sw20 = 0.0d0
+        sw30 = 0.0d0  
+        do l=1+threadid,nshl3d,nthreads
            x = dbl_mb(rcell(1)+(l-1))          + dx
            y = dbl_mb(rcell(1)+(l-1)+  nshl3d) + dy
            z = dbl_mb(rcell(1)+(l-1)+2*nshl3d) + dz
@@ -1020,35 +1015,35 @@ subroutine ewald_f(fion)
               !yerf = (1.0d0 - 1.0d0/yerf**4)
               yerfc = 1.0d0/yerf**4
               f = zz*(yerfc+cerfc*w*dexp(-w*w))/r**3
-              sw1=sw1+(x*f)
-              sw2=sw2+(y*f)
-              sw3=sw3+(z*f)
+              sw10 = sw10 + (x*f)
+              sw20 = sw20 + (y*f)
+              sw30 = sw30 + (z*f)
            else if (r.gt.1.0d-6) then
               w = r/rcut
               yerfc = util_erfc(w)
               f = zz*(yerfc+cerfc*w*dexp(-w*w))/r**3
-              sw1=sw1+(x*f)
-              sw2=sw2+(y*f)
-              sw3=sw3+(z*f)
+              sw10 = sw10 + (x*f)
+              sw20 = sw20 + (y*f)
+              sw30 = sw30 + (z*f)
            end if
         end do
-!$OMP END DO
 
-!$OMP MASTER
-        dbl_mb(fx(1)+i-1) = dbl_mb(fx(1)+i-1) + sw1
-        dbl_mb(fy(1)+i-1) = dbl_mb(fy(1)+i-1) + sw2
-        dbl_mb(fz(1)+i-1) = dbl_mb(fz(1)+i-1) + sw3
+!$OMP CRITICAL (lloopsw)
+        dbl_mb(fx(1)+i-1) = dbl_mb(fx(1)+i-1) + sw10
+        dbl_mb(fy(1)+i-1) = dbl_mb(fy(1)+i-1) + sw20
+        dbl_mb(fz(1)+i-1) = dbl_mb(fz(1)+i-1) + sw30
 
-        dbl_mb(fx(1)+j-1) = dbl_mb(fx(1)+j-1) - sw1
-        dbl_mb(fy(1)+j-1) = dbl_mb(fy(1)+j-1) - sw2
-        dbl_mb(fz(1)+j-1) = dbl_mb(fz(1)+j-1) - sw3
-!$OMP END MASTER
-!$OMP BARRIER
+        dbl_mb(fx(1)+j-1) = dbl_mb(fx(1)+j-1) - sw10
+        dbl_mb(fy(1)+j-1) = dbl_mb(fy(1)+j-1) - sw20
+        dbl_mb(fz(1)+j-1) = dbl_mb(fz(1)+j-1) - sw30
+!$OMP END CRITICAL (lloopsw)
 
        end if
        dutask = mod((dutask+1),tnp)
       end do
       end do
+!$OMP BARRIER
+
       if (tnp.gt.1) then
           call Parallel_Vector_SumAll(nion,dbl_mb(fx(1)))
           call Parallel_Vector_SumAll(nion,dbl_mb(fy(1)))
diff --git a/src/nwpw/nwpwlib/ion/ion.F b/src/nwpw/nwpwlib/ion/ion.F
index 00ed875e88f..a5f953f0ac0 100644
--- a/src/nwpw/nwpwlib/ion/ion.F
+++ b/src/nwpw/nwpwlib/ion/ion.F
@@ -16,7 +16,7 @@ subroutine ion_end()
 
       logical value
 
-      if (.not.periodic) call nwpw_cdft_end()
+      call nwpw_cdft_end()
       if (.not.periodic) call nwpw_born_end()
       if (.not.periodic) call nwpw_cosmo_end()
       call FMM_end()
@@ -485,12 +485,12 @@ logical function ion_init(rtdb)
          end if
       end if
 
-*     ***** try to initialize Born and COSMO and CDFT if aperiodic *****
+*     ***** try to initialize CDFT, and also try to initialize Born and COSMO if aperiodic *****
+      call nwpw_cdft_init(rtdb)
       nion_q = 0
       cosmo1_on = .false.
       call nwpw_cosmo_off()
       if  (.not.periodic) then
-         call nwpw_cdft_init(rtdb)
          call nwpw_born_init(rtdb)
          call nwpw_cosmo_init(rtdb,geom)
          cosmo1_on = nwpw_cosmo1_on()
diff --git a/src/nwpw/nwpwlib/ion/shake/pspw_molecule.c b/src/nwpw/nwpwlib/ion/shake/pspw_molecule.c
index a248d551141..d154c69f684 100644
--- a/src/nwpw/nwpwlib/ion/shake/pspw_molecule.c
+++ b/src/nwpw/nwpwlib/ion/shake/pspw_molecule.c
@@ -177,9 +177,9 @@ void	pspw_molecule_cyclic(int m, int cyclic)
 }
 
 /************************************************
- *												*
- *         pspw_molecule_data  					*
- *												*
+ *						*
+ *         pspw_molecule_data  			*
+ *						*
  ************************************************/
 void FATR pspw_molecule_data_
 		(Integer *m,
diff --git a/src/nwpw/nwpwlib/ion/shake/shake_analysis.F b/src/nwpw/nwpwlib/ion/shake/shake_analysis.F
index 4492afa4072..8aa97c0faa8 100644
--- a/src/nwpw/nwpwlib/ion/shake/shake_analysis.F
+++ b/src/nwpw/nwpwlib/ion/shake/shake_analysis.F
@@ -42,9 +42,9 @@ subroutine shake_analysis(rtdb)
          if (.not.btdb_cget(rtdb,'cpmd:fei_filename',1,filename))
      >     call util_file_prefix('fei',filename)
 
-         call util_file_name_noprefix(filename,.false.,
-     >                             .false.,
-     >                             full_filename)
+c         call util_file_name_noprefix(filename,.false.,
+c     >                             .false.,
+c     >                             full_filename)
 
          call util_file_name_noprefix(filename,.false.,
      >                               .false.,
diff --git a/src/nwpw/nwpwlib/lattice/balance.F b/src/nwpw/nwpwlib/lattice/balance.F
index c867f57ffe2..e1c7e9582de 100644
--- a/src/nwpw/nwpwlib/lattice/balance.F
+++ b/src/nwpw/nwpwlib/lattice/balance.F
@@ -383,6 +383,7 @@ subroutine nwave2_sort(n,f,indx)
 *     *         Balance_c_balance        *
 *     *                                  *
 *     ************************************
+c!!!!!!!! Needs to be changed to MPI !!!!!!!!!!!!!!!!
 
       subroutine Balance_c_balance(nb,A)
       implicit none
@@ -444,12 +445,83 @@ subroutine Balance_c_balance(nb,A)
       return
       end
 
+*     ************************************
+*     *                                  *
+*     *         Balances_c_balance       *
+*     *                                  *
+*     ************************************
+c!!!!!!!! Needs to be changed to MPI !!!!!!!!!!!!!!!!
+
+      subroutine Balances_c_balance(nb,A)
+      implicit none
+      integer nb
+      complex A(*)
+
+#include "bafdecls.fh"
+#include "tcgmsg.fh"
+#include "msgtypesf.h"
+#include "balance_common.fh"
+
+*     **** local variables ****
+      integer  rcv_len,rcv_proc
+      integer j
+      integer pto,pfrom,msglen,indx
+
+*     **** external functions ****
+      integer  Parallel2d_convert_taskid_i
+      external Parallel2d_convert_taskid_i
+
+!$OMP MASTER
+      if (log_mb(sender_list(1)+nb)) then
+         do j=1,int_mb(npacket_list(1)+nb)
+            pto    = int_mb(int_mb(proc_to_list(1)    +2*nb)+j-1)
+            msglen = int_mb(int_mb(packet_size_list(1)+2*nb)+j-1)
+            indx   = int_mb(int_mb(indx_start_list(1) +2*nb)+j-1)
+c            send data....
+            if (msglen.gt.0) then
+               call SND(9+MSGDBL,
+     >                  A(indx),
+     >                  mdtob(msglen),
+     >                  Parallel2d_convert_taskid_i(pto),
+     >                  1)
+            end if
+
+
+         end do
+      end if
+
+      if (log_mb(receiver_list(1)+nb)) then
+         do j=1,int_mb(npacket_list(1)+nb)
+            pfrom  = int_mb(int_mb(proc_from_list(1)  +2*nb)+j-1)
+            msglen = int_mb(int_mb(packet_size_list(1)+2*nb)+j-1)
+            indx   = int_mb(int_mb(indx_start_list(1) +2*nb)+j-1)
+c            recieve data....
+            if (msglen.gt.0) then
+               call RCV(9+MSGDBL,
+     >                  A(indx),
+     >                  mdtob(msglen),rcv_len,
+     >                  Parallel2d_convert_taskid_i(pfrom),
+     >                  rcv_proc,1)
+            end if
+
+         end do
+      end if
+!$OMP END MASTER
+!$OMP BARRIER
+
+      return
+      end
+
+
+
+
 
 *     ************************************
 *     *                                  *
 *     *         Balance_t_balance        *
 *     *                                  *
 *     ************************************
+c!!!!!!!! Needs to be changed to MPI !!!!!!!!!!!!!!!!
 
       subroutine Balance_t_balance(nb,A)
       implicit none
@@ -513,11 +585,84 @@ subroutine Balance_t_balance(nb,A)
       end
 
 
+*     ************************************
+*     *                                  *
+*     *         Balances_t_balance       *
+*     *                                  *
+*     ************************************
+c!!!!!!!! Needs to be changed to MPI !!!!!!!!!!!!!!!!
+
+      subroutine Balances_t_balance(nb,A)
+      implicit none
+      integer nb
+      real A(*)
+
+#include "bafdecls.fh"
+#include "tcgmsg.fh"
+#include "msgtypesf.h"
+#include "balance_common.fh"
+
+*     **** local variables ****
+      integer  rcv_len,rcv_proc
+      integer j
+      integer pto,pfrom,msglen,indx
+
+*     **** external functions ****
+      integer  Parallel2d_convert_taskid_i
+      external Parallel2d_convert_taskid_i
+
+!$OMP MASTER
+      if (log_mb(sender_list(1)+nb)) then
+         do j=1,int_mb(npacket_list(1)+nb)
+            pto    = int_mb(int_mb(proc_to_list(1)    +2*nb)+j-1)
+            msglen = int_mb(int_mb(packet_size_list(1)+2*nb)+j-1)
+            indx   = int_mb(int_mb(indx_start_list(1) +2*nb)+j-1)
+c            send data....
+            if (msglen.gt.0) then
+               call SND(9+MSGDBL,
+     >                  A(indx),
+     >                  mdtob(msglen)/2,
+     >                  Parallel2d_convert_taskid_i(pto),
+     >                  1)
+            end if
+
+
+         end do
+      end if
+
+      if (log_mb(receiver_list(1)+nb)) then
+         do j=1,int_mb(npacket_list(1)+nb)
+            pfrom  = int_mb(int_mb(proc_from_list(1)  +2*nb)+j-1)
+            msglen = int_mb(int_mb(packet_size_list(1)+2*nb)+j-1)
+            indx   = int_mb(int_mb(indx_start_list(1) +2*nb)+j-1)
+c            recieve data....
+            if (msglen.gt.0) then
+               call RCV(9+MSGDBL,
+     >                  A(indx),
+     >                  mdtob(msglen)/2,rcv_len,
+     >                  Parallel2d_convert_taskid_i(pfrom),
+     >                  rcv_proc,1)
+            end if
+
+
+         end do
+      end if
+!$OMP END MASTER
+!$OMP BARRIER
+
+      return
+      end
+
+
+
+
+
 *     ************************************
 *     *                                  *
 *     *         Balance_c_unbalance      *
 *     *                                  *
 *     ************************************
+c!!!!!!!! Needs to be changed to MPI !!!!!!!!!!!!!!!!
 
       subroutine Balance_c_unbalance(nb,A)
       implicit none
@@ -577,12 +722,78 @@ subroutine Balance_c_unbalance(nb,A)
       return
       end
 
+*     ************************************
+*     *                                  *
+*     *         Balances_c_unbalance     *
+*     *                                  *
+*     ************************************
+c!!!!!!!! Needs to be changed to MPI !!!!!!!!!!!!!!!!
+
+      subroutine Balances_c_unbalance(nb,A)
+      implicit none
+      integer nb
+      complex A(*)
+
+#include "bafdecls.fh"
+#include "tcgmsg.fh"
+#include "msgtypesf.h"
+#include "balance_common.fh"
+
+*     **** local variables ****
+      integer  rcv_len,rcv_proc
+      integer j
+      integer pto,pfrom,msglen,indx
+
+*     **** external functions ****
+      integer  Parallel2d_convert_taskid_i
+      external Parallel2d_convert_taskid_i
+
+!$OMP MASTER
+      if (log_mb(sender_list(1)+nb)) then
+         do j=1,int_mb(npacket_list(1)+nb)
+            pfrom  = int_mb(int_mb(proc_to_list(1)    +2*nb)+j-1)
+            msglen = int_mb(int_mb(packet_size_list(1)+2*nb)+j-1)
+            indx   = int_mb(int_mb(indx_start_list(1) +2*nb)+j-1)
+c            recieve data....
+            if (msglen.gt.0) then
+               call RCV(9+MSGDBL,
+     >                  A(indx),
+     >                  mdtob(msglen),rcv_len,
+     >                  Parallel2d_convert_taskid_i(pfrom),
+     >                  rcv_proc,1)
+            end if
+
+         end do
+      end if
+
+      if (log_mb(receiver_list(1)+nb)) then
+         do j=1,int_mb(npacket_list(1)+nb)
+            pto    = int_mb(int_mb(proc_from_list(1)  +2*nb)+j-1)
+            msglen = int_mb(int_mb(packet_size_list(1)+2*nb)+j-1)
+            indx   = int_mb(int_mb(indx_start_list(1) +2*nb)+j-1)
+c            send data....
+            if (msglen.gt.0) then
+               call SND(9+MSGDBL,
+     >                  A(indx),
+     >                  mdtob(msglen),
+     >                  Parallel2d_convert_taskid_i(pto),1)
+            end if
+
+         end do
+      end if
+!$OMP END MASTER
+!$OMP BARRIER
+
+      return
+      end
+
 
 *     ************************************
 *     *                                  *
 *     *         Balance_i_balance        *
 *     *                                  *
 *     ************************************
+c!!!!!!!! Needs to be changed to MPI !!!!!!!!!!!!!!!!
 
       subroutine Balance_i_balance(nb,A)
       implicit none
diff --git a/src/nwpw/nwpwlib/lattice/c_balance.F b/src/nwpw/nwpwlib/lattice/c_balance.F
index 4483961742d..efcd46effcd 100644
--- a/src/nwpw/nwpwlib/lattice/c_balance.F
+++ b/src/nwpw/nwpwlib/lattice/c_balance.F
@@ -358,7 +358,7 @@ subroutine c_Balance_Init_a(nwave,np,taskid,
 *     *         c_Balance_c_balance      *
 *     *                                  *
 *     ************************************
-
+c!!!!!!!! Needs to be changed to MPI !!!!!!!!!!!!!!!!
       subroutine c_Balance_c_balance(nb,A)
       implicit none
       integer nb
@@ -423,6 +423,7 @@ subroutine c_Balance_c_balance(nb,A)
 *     *         c_Balance_t_balance      *
 *     *                                  *
 *     ************************************
+c!!!!!!!! Needs to be changed to MPI !!!!!!!!!!!!!!!!
 
       subroutine c_Balance_t_balance(nb,A)
       implicit none
@@ -490,6 +491,7 @@ subroutine c_Balance_t_balance(nb,A)
 *     *         c_Balance_c_unbalance    *
 *     *                                  *
 *     ************************************
+c!!!!!!!! Needs to be changed to MPI !!!!!!!!!!!!!!!!
 
       subroutine c_Balance_c_unbalance(nb,A)
       implicit none
@@ -554,6 +556,7 @@ subroutine c_Balance_c_unbalance(nb,A)
 *     *         c_Balance_i_balance      *
 *     *                                  *
 *     ************************************
+c!!!!!!!! Needs to be changed to MPI !!!!!!!!!!!!!!!!
 
       subroutine c_Balance_i_balance(nb,A)
       implicit none
diff --git a/src/nwpw/nwpwlib/lattice/pack.F b/src/nwpw/nwpwlib/lattice/pack.F
index 106921af984..0fed3471ce6 100644
--- a/src/nwpw/nwpwlib/lattice/pack.F
+++ b/src/nwpw/nwpwlib/lattice/pack.F
@@ -485,6 +485,68 @@ subroutine Pack_c_pack(nb,A)
       return
       end
 
+*     ***********************************
+*     *                                 *
+*     *           Packs_c_pack          *
+*     *                                 *
+*     ***********************************
+
+      subroutine Packs_c_pack(nb,A)
+      implicit none
+      integer nb
+      complex A(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb2(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb2
+      integer nidb(0:3)
+      common / pack2_blk / nidb
+
+
+*     **** local variables ****
+      logical value
+      integer nfft3d,n,id
+      integer tmp1(2)
+
+*     **** external functions ****
+      logical  control_balance
+      external control_balance
+
+      call nwpw_timing_start(9)
+
+      if (nb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+
+      call D3dB_nfft3d(id,nfft3d)
+      value = BA_push_get(mt_scpl,nfft3d,'tmp1',tmp1(2),tmp1(1))
+      if (.not.value) call errquit('out of stack memory',0, MA_ERR)
+
+      call Parallel_shared_vector_scopy(.true.,2*nfft3d,A,
+     >                                 scpl_mb(tmp1(1)))
+      call Parallel_shared_vector_szero(.true.,2*nfft3d,A)
+
+      n = nida(nb)+nidb(nb)
+      call Packs_c_indexcopy(n,int_mb(pack(1,nb)),scpl_mb(tmp1(1)),A)
+
+      value = BA_pop_stack(tmp1(2))
+      if (.not.value) call errquit('error popping stack',0, MA_ERR)
+
+
+      if (control_balance()) call Balances_c_balance(nb,A)
+
+      call nwpw_timing_end(9)
+
+      return
+      end
+
+
 
 
 *     ***********************************
@@ -568,6 +630,21 @@ subroutine Pack_c_indexcopy(n,indx,A,B)
       return
       end
 
+      subroutine Packs_c_indexcopy(n,indx,A,B)
+      implicit none
+      integer n
+      integer indx(*)
+      complex A(*), B(*)
+
+      integer i
+!$OMP DO
+      do i=1,n
+        B(i) = A(indx(i))
+      end do
+!$OMP END DO
+      return
+      end
+
 
 *     ***********************************
 *     *					*
@@ -785,6 +862,86 @@ subroutine Pack_c_unpack(nb,A)
       end
 
 
+*     ***********************************
+*     *                                 *
+*     *           Packs_c_unpack        *
+*     *                                 *
+*     ***********************************
+      subroutine Packs_c_unpack(nb,A)
+      implicit none
+      integer    nb
+      complex A(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb2(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb2
+      integer nidb(0:3)
+      common / pack2_blk / nidb
+
+
+*     **** local variables ****
+      logical value
+      integer i,nfft3d,zplane_size,id
+      integer tmp1(2)
+      integer tmp2(2)
+c      integer indx1,indx2
+
+*     **** external functions ****
+      logical  control_balance
+      external control_balance
+
+
+      call nwpw_timing_start(9)
+      if (nb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+      if (control_balance()) call Balances_c_unbalance(nb,A)
+
+      call D3dB_nfft3d(id,nfft3d)
+
+      value = BA_push_get(mt_scpl,(nida(nb)+nidb(nb)),
+     >                    'tmp1',tmp1(2),tmp1(1))
+      if (.not.value) call errquit('out of stack memory',0, MA_ERR)
+
+      call Parallel_shared_vector_scopy(.true.,2*(nida(nb)+nidb(nb)),
+     >                                 A,scpl_mb(tmp1(1)))
+      call Parallel_shared_vector_szero(.true.,2*nfft3d,A)
+!$OMP DO
+      do i=1,(nida(nb)+nidb(nb))
+        A(int_mb(pack(1,nb)+i-1)) = scpl_mb(tmp1(1)+i-1)
+      end do
+!$OMP END DO
+      value = BA_pop_stack(tmp1(2))
+      if (.not.value) call errquit('error popping stack',0, MA_ERR)
+
+
+*     **** make the kx=0 plane complete ****
+      call D3dB_zplane_size(id,zplane_size)
+      value = BA_push_get(mt_scpl,(zplane_size),'tmp1',tmp1(2),tmp1(1))
+      value = value.and.
+     >        BA_push_get(mt_scpl,(zplane_size),'tmp2',tmp2(2),tmp2(1))
+
+      call D3dBs_c_timereverse(id,A,scpl_mb(tmp1(1)),scpl_mb(tmp2(1)))
+
+      value = BA_pop_stack(tmp2(2))
+      value = value.and.
+     >        BA_pop_stack(tmp1(2))
+      if (.not.value) call errquit('error popping stack',0, MA_ERR)
+
+
+      call nwpw_timing_end(9)
+
+      return
+      end
+
+
+
 
 *     ***********************************
 *     *					*
@@ -1183,6 +1340,97 @@ subroutine Pack_ccm_combo_sym_dot(nb,n,A,B,matrix)
 
 
 
+*     ***********************************
+*     *                                 *
+*     *    Pack_ccm_dcombo_sym_dot_omp  *
+*     *                                 *
+*     ***********************************
+      subroutine Pack_ccm_dcombo_sym_dot_omp(nb,n,
+     >                                       A,B,HA,HB,
+     >                                       matrix,privatetmp)
+      implicit none        
+      integer    nb,n      
+      complex*16 A(*),B(*)
+      complex*16 HA(*),HB(*)
+      real*8     matrix(n,n,3)
+      real*8     privatetmp(*)
+      
+*     **** common block for pack ****
+      integer nida(0:3),nidb(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb
+      
+*     **** local variables ****
+      integer i,j,k,ik
+      integer np,npack2
+      integer tid,nthr,nthr3,nthr3l,ftid1,ftid2,ftid3
+
+*     **** external functions ****
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+         
+      call nwpw_timing_start(2)
+      call Parallel2d_np_i(np)
+      tid  = Parallel_threadid()
+      nthr = Parallel_nthreads()
+      
+      if (nthr.eq.2) then
+         nthr3  = 2
+         nthr3l = 2
+         ftid1 = 0
+         ftid2 = 0
+         ftid3 = 0
+      else
+         nthr3  = max(1,(nthr - mod(nthr,3))/3)
+         nthr3l = max(1,nthr-2*nthr3)
+         ftid1 = 0
+         ftid2 = min(nthr-1,nthr3)
+         ftid3 = min(nthr-1,2*nthr3)
+      end if
+
+      npack2 = 2*(nida(nb)+nidb(nb))
+      call Parallel_shared_vector_zero(.true.,3*n*n,matrix)
+
+      if ((tid.ge.ftid1).and.(tid.lt.(ftid1+nthr3))) then
+         call dgemm2c_omp_group(1,tid-ftid1,nthr3,
+     >                          n,n,npack2,2*nida(nb),
+     >                          A,HA,matrix(1,1,1),privatetmp)
+      end if
+
+      if ((tid.ge.ftid2).and.(tid.lt.(ftid2+nthr3))) then
+         call dgemm2c_omp_group(2,tid-ftid2,nthr3,
+     >                          n,n,npack2,2*nida(nb),
+     >                          B,HA,matrix(1,1,2),privatetmp)
+      end if
+
+      if ((tid.ge.ftid3).and.(tid.lt.(ftid3+nthr3l))) then
+         call dgemm2c_omp_group(3,tid-ftid3,nthr3l,
+     >                          n,n,npack2,2*nida(nb),
+     >                          B,HB,matrix(1,1,3),privatetmp)
+      end if
+!$OMP BARRIER
+
+!$OMP DO
+      do ik=1,3*n
+         i = (ik-1)/n + 1
+         k = mod(ik-1,n)+1
+         do j=k+1,n
+            matrix(j,k,i) = matrix(k,j,i)
+         end do
+      end do
+!$OMP END DO
+
+      if (np.gt.1) call D3dB_Vector_SumAll(3*n*n,matrix)
+      call nwpw_timing_end(2)
+
+      return
+      end
+
+
+
+
+
+
 *     ***********************************
 *     *                                 *
 *     *    Pack_ccm_combo_sym_dot_omp   *
@@ -1602,6 +1850,7 @@ subroutine Pack_cc_indot_thread(nb,ne,nprj,A,B,sumt)
      >           B(Itid),2*npack1,
      >           (0.0d0),
      >           sumt,ne)
+!$OMP BARRIER
 
 !$OMP DO
       do n=1,ne*nprj
@@ -1939,6 +2188,176 @@ subroutine Pack_cc_dot(nb,A,B,sum)
       end 
 
 
+*     ***********************************
+*     *                                 *
+*     *          Packs_cc_dot           *
+*     *                                 *
+*     ***********************************
+
+*     shared output variable:
+*     - sum
+*
+      subroutine Packs_cc_dot(nb,A,B,sum)
+      implicit none
+      integer nb
+      real    A(*)
+      real    B(*)
+      real    sum
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb
+
+*     **** local variables ****
+      integer np,i
+      real sa,sb
+      common /packs_conjg_tcc_indot_sasb/ sa,sb
+
+
+      call nwpw_timing_start(2)
+      call Parallel2d_np_i(np)
+
+!$OMP MASTER
+      sa = 0.0
+      sb = 0.0
+!$OMP END MASTER
+!$OMP BARRIER
+!$OMP DO REDUCTION(+:sa)
+      do i=1,2*nida(nb)
+         sa = sa + A(i)*B(i)
+      end do
+!$OMP END DO
+
+!$OMP DO REDUCTION(+:sb)
+      do i=1,2*nidb(nb)
+         sb = sb + 2.0*A(2*nida(nb)+i)*B(2*nida(nb)+i)
+      end do
+!$OMP END DO
+
+!$OMP MASTER
+      sum = sa + sb
+!$OMP END MASTER
+!$OMP BARRIER
+
+      if (np.gt.1) call D3dBs_SumAll(sum)
+
+      call nwpw_timing_end(2)
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	       Pack_ch3t_i3ndot		*	
+*     *					*
+*     ***********************************
+      subroutine Pack_ch3t_i3ndot(nb,prj,nn,psi,Gx,Gy,Gz,sum)
+      implicit none                    
+      integer    nb                    
+      complex*16 prj(*)                  
+      integer    nn
+      complex*16 psi(*)
+      real*8     Gx(*),Gy(*),Gz(*)
+      real*8     sum(3,*)
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb
+
+*     **** local variables ****
+      integer nbig
+      parameter (nbig=1000)
+
+      integer tid,nthr
+      integer n,i,shift
+      real*8  C,sa1,sa2,sa3
+
+*     **** external functions ****
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
+
+      !**** big enough for threading ****
+      if ((nida(nb)+nidb(nb)).gt.nbig) then
+      tid   = Parallel_threadid()
+      nthr  = Parallel_nthreads()
+      shift = 0
+!$OMP MASTER
+      do n=1,nn
+         sum(1,n) = 0.0d0
+         sum(2,n) = 0.0d0
+         sum(3,n) = 0.0d0
+         do i=1,nida(nb)
+            C= dimag(dconjg(prj(i))*psi(shift+i))
+            sum(1,n) = sum(1,n) + C*Gx(i)
+            sum(2,n) = sum(2,n) + C*Gy(i)
+            sum(3,n) = sum(3,n) + C*Gz(i)
+         end do
+         shift = shift + (nida(nb) + nidb(nb))
+      end do
+!$OMP END MASTER
+!$OMP BARRIER
+
+      shift = 0
+      do n=1,nn
+         sa1 = 0.0d0
+         sa2 = 0.0d0
+         sa3 = 0.0d0
+         do i=1+tid,nidb(nb),nthr
+            C=2.0d0*dimag(dconjg(prj(nida(nb)+i))*psi(shift+nida(nb)+i))
+            sa1 = sa1 + C*Gx(nida(nb)+i)
+            sa2 = sa2 + C*Gy(nida(nb)+i)
+            sa3 = sa3 + C*Gz(nida(nb)+i)
+         end do
+
+!$OMP CRITICAL (i3nttdot)
+         sum(1,n)  = sum(1,n) + sa1
+         sum(2,n)  = sum(2,n) + sa2
+         sum(3,n)  = sum(3,n) + sa3
+!$OMP END CRITICAL (i3nttdot)
+
+         shift = shift + (nida(nb) + nidb(nb))
+      end do
+
+!$OMP BARRIER
+
+
+      !*** not big enough for threading ***
+      else
+
+!$OMP MASTER
+      shift = 0
+      do n=1,nn
+         sum(1,n) = 0.0d0
+         sum(2,n) = 0.0d0
+         sum(3,n) = 0.0d0
+         do i=1,nida(nb)
+            C= dimag(dconjg(prj(i))*psi(shift+i))
+            sum(1,n) = sum(1,n) + C*Gx(i)
+            sum(2,n) = sum(2,n) + C*Gy(i)
+            sum(3,n) = sum(3,n) + C*Gz(i)
+         end do
+         do i=1,nidb(nb)
+            C=2.0d0*dimag(dconjg(prj(nida(nb)+i))*psi(shift+nida(nb)+i))
+            sum(1,n) = sum(1,n) + C*Gx(nida(nb)+i)
+            sum(2,n) = sum(2,n) + C*Gy(nida(nb)+i)
+            sum(3,n) = sum(3,n) + C*Gz(nida(nb)+i)
+         end do
+         shift = shift + (nida(nb) + nidb(nb))
+
+      end do
+!$OMP END MASTER
+!$OMP BARRIER
+
+      end if
+
+      return
+      end
+
+
+
 
 *     ***********************************
 *     *					*
@@ -1958,23 +2377,106 @@ subroutine Pack_tt_idot(nb,A,B,sum)
       integer pack(2,0:3)
       common / pack_blk / pack,nida,nidb
 
-
 *     **** local variables ****
-      integer i
+      integer nbig
+      parameter (nbig=1000)
+
+      integer i,tid,nthr
+      real*8 sa0,sb0
+
       real*8 sa,sb
       common /pack_conjg_tcc_indot_sasb/ sa,sb
 
 *     **** external functions ****
-c      real*8   ddot
-c      external ddot
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+
 
       call nwpw_timing_start(2)
 
-c      sum =         ddot(nida(nb),A,1,B,1)
-c      sum = sum + 2*ddot(nidb(nb),A(nida(nb)+1),1,B(nida(nb)+1),1)
+      !**** big enough for threading ****
+      if ((.true.).and.((nida(nb)+nidb(nb)).gt.nbig)) then
+
+      tid  = Parallel_threadid()
+      nthr = Parallel_nthreads()
+
 !$OMP MASTER
-      sa = 0.0d0
-      sb = 0.0d0
+      sum = 0.0d0
+      do i=1,nida(nb)
+         sum = sum + A(i)*B(i)
+      end do
+!$OMP END MASTER
+
+      sb0 = 0.0d0
+      do i=1+tid,nidb(nb),nthr
+         sb0 = sb0 + 2.0d0*A(nida(nb)+i)*B(nida(nb)+i)
+      end do
+
+!$OMP BARRIER
+!$OMP CRITICAL (ittdot)
+         sum = sum + sb0
+!$OMP END CRITICAL (ittdot)
+!$OMP BARRIER
+
+
+
+      !*** not big enough for threading ***
+      else
+
+!$OMP MASTER
+      sa0 = 0.0d0
+      do i=1,nida(nb)
+         sa0 = sa0 + A(i)*B(i)
+      end do
+      do i=1,nidb(nb)
+         sa0 = sa0 + 2.0d0*A(nida(nb)+i)*B(nida(nb)+i)
+      end do
+      sum = sa0
+!$OMP END MASTER
+!$OMP BARRIER
+
+      end if
+
+
+      call nwpw_timing_end(2)
+      return
+      end 
+
+
+*     ***********************************
+*     *                                 *
+*     *          Packs_tt_idot          *
+*     *                                 *
+*     ***********************************
+      subroutine Packs_tt_idot(nb,A,B,sum)
+      implicit none
+      integer    nb
+      real A(*)
+      real B(*)
+      real sum
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb
+
+*     **** local variables ****
+      integer nbig
+      parameter (nbig=1000)
+
+      integer i
+      real sa0
+      real sa,sb
+      common /packs_conjg_tcc_indot_sasb/ sa,sb
+
+      call nwpw_timing_start(2)
+
+      !**** big enough for threading ****
+      if ((nida(nb)+nidb(nb)).gt.nbig) then
+
+!$OMP MASTER
+      sa = 0.0
+      sb = 0.0
 !$OMP END MASTER
 !$OMP BARRIER
 !$OMP DO REDUCTION(+:sa)
@@ -1985,7 +2487,7 @@ subroutine Pack_tt_idot(nb,A,B,sum)
 
 !$OMP DO REDUCTION(+:sb)
       do i=1,nidb(nb)
-         sb = sb + 2.0d0*A(nida(nb)+i)*B(nida(nb)+i)
+         sb = sb + 2.0*A(nida(nb)+i)*B(nida(nb)+i)
       end do
 !$OMP END DO
 
@@ -1994,9 +2496,28 @@ subroutine Pack_tt_idot(nb,A,B,sum)
 !$OMP END MASTER
 !$OMP BARRIER
 
+
+      !*** not big enough for threading ***
+      else
+
+!$OMP MASTER
+      sa0 = 0.0d0
+      do i=1,nida(nb)
+         sa0 = sa0 + A(i)*B(i)
+      end do
+      do i=1,nidb(nb)
+         sa0 = sa0 + 2.0d0*A(nida(nb)+i)*B(nida(nb)+i)
+      end do
+      sum = sa0
+!$OMP END MASTER
+!$OMP BARRIER
+
+      end if
+
       call nwpw_timing_end(2)
       return
-      end 
+      end
+
 
 
 *     ***********************************
@@ -2126,6 +2647,62 @@ subroutine Pack_tt_dot(nb,A,B,sum)
       return
       end 
 
+*     ***********************************
+*     *                                 *
+*     *          Packs_tt_dot           *
+*     *                                 *
+*     ***********************************
+      subroutine Packs_tt_dot(nb,A,B,sum)
+      implicit none
+      integer nb
+      real  A(*)
+      real  B(*)
+      real  sum
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb
+
+*     **** local variables ****
+      integer np,i
+      real sa,sb
+      common /packs_conjg_tcc_indot_sasb/ sa,sb
+
+*     **** external functions ****
+
+      call nwpw_timing_start(2)
+      call Parallel2d_np_i(np)
+
+!$OMP MASTER
+      sa = 0.00
+      sb = 0.00
+!$OMP END MASTER
+!$OMP BARRIER
+!$OMP DO REDUCTION(+:sa)
+      do i=1,nida(nb)
+         sa = sa + A(i)*B(i)
+      end do
+!$OMP END DO
+
+!$OMP DO REDUCTION(+:sb)
+      do i=1,nidb(nb)
+         sb = sb + 2.00*A(nida(nb)+i)*B(nida(nb)+i)
+      end do
+!$OMP END DO
+
+!$OMP MASTER
+      sum = sa + sb
+!$OMP END MASTER
+!$OMP BARRIER
+
+      if (np.gt.1) call D3dBs_SumAll(sum)
+
+      call nwpw_timing_end(2)
+      return
+      end
+
+
 
 
 *     ***********************************
@@ -2302,11 +2879,6 @@ subroutine Pack_c_Copy0(nb,A,B)
       return
       end
 
-
-
-
-
-
 *     ***********************************
 *     *					*
 *     *	         Pack_c_Copy		*	
@@ -2331,6 +2903,28 @@ subroutine Pack_c_Copy(nb,A,B)
       return
       end
 
+*     ***********************************
+*     *                                 *
+*     *          Packs_c_Copy           *
+*     *                                 *
+*     ***********************************
+      subroutine Packs_c_Copy(nb,A,B)
+      implicit none
+      integer    nb
+      complex A(*)
+      complex B(*)
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb
+
+      call Parallel_shared_vector_scopy(.true.,
+     >                                  2*(nida(nb)+nidb(nb)),A,B)
+      return
+      end
+
+
 
       subroutine Pack_c_nCopy(nb,n,A,B)
       implicit none
@@ -2351,6 +2945,30 @@ subroutine Pack_c_nCopy(nb,n,A,B)
       return 
       end
 
+*     ***********************************
+*     *                                 *
+*     *          Pack_c_sCopy           *
+*     *                                 *
+*     ***********************************
+
+      subroutine Pack_c_sCopy(nb,A,B)
+      implicit none
+      integer    nb
+      complex A(*)
+      complex B(*)
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb
+
+      call Parallel_shared_vector_scopy(.true.,
+     >                2*(nida(nb)+nidb(nb)),A,B)
+      return
+      end
+
+
+
 
 *     ***********************************
 *     *					*
@@ -2713,6 +3331,35 @@ subroutine Pack_ct_Sqr(nb,A,C)
       return
       end
 
+*     ***********************************
+*     *                                 *
+*     *          Packs_ct_Sqr           *
+*     *                                 *
+*     ***********************************
+
+      subroutine Packs_ct_Sqr(nb,A,C)
+      implicit none
+      integer    nb
+      complex A(*)
+      real    C(*)
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb
+
+*     **** local variables ****
+      integer i
+
+!$OMP DO
+      do i=1,(nida(nb)+nidb(nb))
+        C(i) = real(A(i))**2 + aimag(A(i))**2
+      end do
+!$OMP END DO
+
+      return
+      end
+
 
 
 *     ***********************************
@@ -2974,7 +3621,6 @@ subroutine Pack_cc_zaxpy(nb,alpha,A,C)
 *     *	         Pack_tc_Mul            *
 *     *					*
 *     ***********************************
-
       subroutine Pack_tc_Mul(nb,A,B,C)
       implicit none
       integer    nb
@@ -2982,7 +3628,6 @@ subroutine Pack_tc_Mul(nb,A,B,C)
       complex*16 B(*)
       complex*16 C(*)
 
-
 *     **** common block for pack ****
       integer nida(0:3),nidb(0:3)
       integer pack(2,0:3)
@@ -2996,11 +3641,40 @@ subroutine Pack_tc_Mul(nb,A,B,C)
         C(i) = B(i)*A(i)
       end do
 !$OMP END DO
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *          Packs_tc_Mul           *
+*     *                                 *
+*     ***********************************
+      subroutine Packs_tc_Mul(nb,A,B,C)
+      implicit none
+      integer    nb
+      real    A(*)
+      complex B(*)
+      complex C(*)
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb
+
+*     **** local variables ****
+      integer i
 
+!$OMP DO
+      do i=1,(nida(nb)+nidb(nb))
+        C(i) = B(i)*A(i)
+      end do
+!$OMP END DO
       return
       end
 
 
+
+
 *     ***********************************
 *     *                                 *
 *     *          Pack_tc_Mul2           *
@@ -3896,7 +4570,6 @@ subroutine Pack_c_addzero(nb,vzero,A)
 *     *	          Pack_c_pack_start	*	
 *     *					*
 *     ***********************************
-
       subroutine Pack_c_pack_start(nb,A,tmp1,request,reqcnt,msgtype)
       implicit none
       integer    nb
@@ -3915,7 +4588,6 @@ subroutine Pack_c_pack_start(nb,A,tmp1,request,reqcnt,msgtype)
       integer nidb(0:3)
       common / pack2_blk / nidb
 
-      
 *     **** local variables ****
       logical value
       integer nfft3d,n,id
@@ -3933,15 +4605,12 @@ subroutine Pack_c_pack_start(nb,A,tmp1,request,reqcnt,msgtype)
 
       call D3dB_nfft3d(id,nfft3d)
 
-      !call dcopy(2*nfft3d,A,1,tmp1,1)
-      !call dcopy(2*nfft3d,0.0d0,0,A,1)
       call Parallel_shared_vector_copy(.true.,2*nfft3d,A,tmp1)
       call Parallel_shared_vector_zero(.true.,2*nfft3d,A)
 
       n = nida(nb)+nidb(nb)
       call Pack_c_indexcopy(n,int_mb(pack(1,nb)),tmp1,A)
 
-
       if (control_balance()) 
      >  call Balance_c_balance_start(nb,A,request,reqcnt,msgtype)
 
@@ -3949,6 +4618,59 @@ subroutine Pack_c_pack_start(nb,A,tmp1,request,reqcnt,msgtype)
       return
       end
 
+*     ***********************************
+*     *                                 *
+*     *          Packs_c_pack_start     *
+*     *                                 *
+*     ***********************************
+      subroutine Packs_c_pack_start(nb,A,tmp1,request,reqcnt,msgtype)
+      implicit none
+      integer    nb
+      complex A(*)
+      complex tmp1(*)
+      integer request(*),reqcnt
+      integer msgtype
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb2(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb2
+      integer nidb(0:3)
+      common / pack2_blk / nidb
+
+*     **** local variables ****
+      logical value
+      integer nfft3d,n,id
+
+*     **** external functions ****
+      logical  control_balance
+      external control_balance
+
+      call nwpw_timing_start(9)
+      if (nb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+
+      call D3dB_nfft3d(id,nfft3d)
+
+      call Parallel_shared_vector_scopy(.true.,2*nfft3d,A,tmp1)
+      call Parallel_shared_vector_szero(.true.,2*nfft3d,A)
+
+      n = nida(nb)+nidb(nb)
+      call Packs_c_indexcopy(n,int_mb(pack(1,nb)),tmp1,A)
+
+      if (control_balance())
+     >  call Balances_c_balance_start(nb,A,request,reqcnt,msgtype)
+
+      call nwpw_timing_end(9)
+      return
+      end
+
 
 
 
@@ -3959,7 +4681,6 @@ subroutine Pack_c_pack_start(nb,A,tmp1,request,reqcnt,msgtype)
 *     *           Pack_c_pack_end       *
 *     *                                 *
 *     ***********************************
-
       subroutine Pack_c_pack_end(nb,tmp1,request,reqcnt)
       implicit none
       integer    nb
@@ -3995,6 +4716,49 @@ subroutine Pack_c_pack_end(nb,tmp1,request,reqcnt)
       return
       end
 
+*     ***********************************
+*     *                                 *
+*     *           Packs_c_pack_end       *
+*     *                                 *
+*     ***********************************
+      subroutine Packs_c_pack_end(nb,tmp1,request,reqcnt)
+      implicit none
+      integer    nb
+      complex tmp1(*)
+      integer request(*),reqcnt
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb2(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb2
+      integer nidb(0:3)
+      common / pack2_blk / nidb
+
+
+*     **** local variables ****
+      logical value
+      integer nfft3d,n
+
+*     **** external functions ****
+      logical  control_balance
+      external control_balance
+
+      call nwpw_timing_start(9)
+
+
+      if (control_balance())
+     > call Balances_c_balance_end(nb,tmp1,request,reqcnt)
+
+      call nwpw_timing_end(9)
+      return
+      end
+
+
+
+
 
 
 
@@ -4005,7 +4769,6 @@ subroutine Pack_c_pack_end(nb,tmp1,request,reqcnt)
 *     *	     Pack_c_unpack_start	*	
 *     *					*
 *     ***********************************
-
       subroutine Pack_c_unpack_start(nb,A,tmp1,request,reqcnt,msgtype)
       implicit none
       integer    nb
@@ -4039,6 +4802,44 @@ subroutine Pack_c_unpack_start(nb,A,tmp1,request,reqcnt,msgtype)
       end
 
 
+*     ***********************************
+*     *                                 *
+*     *      Packs_c_unpack_start       *
+*     *                                 *
+*     ***********************************
+      subroutine Packs_c_unpack_start(nb,A,tmp1,request,reqcnt,msgtype)
+      implicit none
+      integer    nb
+      complex A(*)
+      complex tmp1(*)
+      integer request(*),reqcnt
+      integer msgtype
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb2(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb2
+      integer nidb(0:3)
+      common / pack2_blk / nidb
+
+*     **** external functions ****
+      logical  control_balance
+      external control_balance
+
+      call nwpw_timing_start(9)
+      call Packs_c_Copy(nb,A,tmp1)
+      if (control_balance())
+     >   call Balances_c_unbalance_start(nb,tmp1,request,reqcnt,msgtype)
+
+      call nwpw_timing_end(9)
+
+      return
+      end
+
+
 
 
 *     ***********************************
@@ -4046,7 +4847,6 @@ subroutine Pack_c_unpack_start(nb,A,tmp1,request,reqcnt,msgtype)
 *     *	          Pack_c_unpack_mid	*	
 *     *					*
 *     ***********************************
-
       subroutine Pack_c_unpack_mid(nb,tmp1,tmp2,tmp1z,tmp2z,
      >                         request,reqcnt,msgtype)
       implicit none
@@ -4068,7 +4868,6 @@ subroutine Pack_c_unpack_mid(nb,tmp1,tmp2,tmp1z,tmp2z,
       integer nidb(0:3)
       common / pack2_blk / nidb
 
-
 *     **** local variables ****
       logical value
       integer i,nfft3d,id
@@ -4088,14 +4887,8 @@ subroutine Pack_c_unpack_mid(nb,tmp1,tmp2,tmp1z,tmp2z,
       if (control_balance()) 
      >  call Balance_c_unbalance_end(nb,tmp1,request,reqcnt)
 
-      
       call D3dB_nfft3d(id,nfft3d)
 
-c      call dcopy(2*(nida(nb)+nidb(nb)),tmp1,1,tmp2,1)
-c      call dcopy(2*nfft3d,0.0d0,0,tmp1,1)
-c      do i=1,(nida(nb)+nidb(nb))
-c        tmp1(int_mb(pack(1,nb)+i-1)) = tmp2(i)
-c      end do
       call Parallel_shared_vector_copy(.true.,2*(nida(nb)+nidb(nb)),
      >                                 tmp1,tmp2)
       call Parallel_shared_vector_zero(.true.,2*nfft3d,tmp1)
@@ -4105,19 +4898,84 @@ subroutine Pack_c_unpack_mid(nb,tmp1,tmp2,tmp1z,tmp2z,
       end do
 !$OMP END DO
 
-
 *     **** make the kx=0 plane complete **** 
       call D3dB_c_timereverse_start(id,tmp1,tmp1z,tmp2z,
      >                              request,reqcnt,msgtype)
+      call nwpw_timing_end(9)
+      return
+      end
+
+
+
+*     ***********************************
+*     *                                 *
+*     *          Packs_c_unpack_mid     *
+*     *                                 *
+*     ***********************************
+      subroutine Packs_c_unpack_mid(nb,tmp1,tmp2,tmp1z,tmp2z,
+     >                          request,reqcnt,msgtype)
+      implicit none
+      integer    nb
+      complex tmp1(*)
+      complex tmp2(*)
+      complex tmp1z(*)
+      complex tmp2z(*)
+      integer    request(*),reqcnt
+      integer    msgtype
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** common block for pack ****
+      integer nida(0:3),nidb2(0:3)
+      integer pack(2,0:3)
+      common / pack_blk / pack,nida,nidb2
+      integer nidb(0:3)
+      common / pack2_blk / nidb
+
+*     **** local variables ****
+      logical value
+      integer i,nfft3d,id
+
+*     **** external functions ****
+      logical  control_balance
+      external control_balance
+
+      call nwpw_timing_start(9)
+
+      if (nb.lt.2) then
+         id = 1
+      else
+         id = 3
+      end if
+
+      if (control_balance())
+     >  call Balances_c_unbalance_end(nb,tmp1,request,reqcnt)
+
+      call D3dB_nfft3d(id,nfft3d)
+
+      call Parallel_shared_vector_scopy(.true.,2*(nida(nb)+nidb(nb)),
+     >                                 tmp1,tmp2)
+      call Parallel_shared_vector_szero(.true.,2*nfft3d,tmp1)
+!$OMP DO
+      do i=1,(nida(nb)+nidb(nb))
+        tmp1(int_mb(pack(1,nb)+i-1)) = tmp2(i)
+      end do
+!$OMP END DO
 
+*     **** make the kx=0 plane complete ****
+      call D3dBs_c_timereverse_start(id,tmp1,tmp1z,tmp2z,
+     >                               request,reqcnt,msgtype)
       call nwpw_timing_end(9)
-  
       return
       end
 
 
 
 
+
+
+
 *     ***********************************
 *     *					*
 *     *	       Pack_c_unpack_end	*	
@@ -4145,5 +5003,34 @@ subroutine Pack_c_unpack_end(nb,tmp1,tmp1z,tmp2z,request,reqcnt)
       return
       end
 
+*     ***********************************
+*     *                                 *
+*     *        Packs_c_unpack_end       *
+*     *                                 *
+*     ***********************************
+      subroutine Packs_c_unpack_end(nb,tmp1,tmp1z,tmp2z,request,reqcnt)
+      implicit none
+      integer    nb
+      complex tmp1(*)
+      complex tmp1z(*)
+      complex tmp2z(*)
+      integer    request(*),reqcnt
+
+
+      call nwpw_timing_start(9)
+
+      if (nb.lt.2) then
+         call D3dBs_c_timereverse_end(1,tmp1,tmp1z,tmp2z,request,reqcnt)
+      else
+         call D3dBs_c_timereverse_end(3,tmp1,tmp1z,tmp2z,request,reqcnt)
+      end if
+
+      call nwpw_timing_end(9)
+ 
+      return
+      end
+
+
+
 
 
diff --git a/src/nwpw/nwpwlib/md_xs/FEFF6L/feff6Lib.f b/src/nwpw/nwpwlib/md_xs/FEFF6L/feff6Lib.F
similarity index 98%
rename from src/nwpw/nwpwlib/md_xs/FEFF6L/feff6Lib.f
rename to src/nwpw/nwpwlib/md_xs/FEFF6L/feff6Lib.F
index e1b69acb8a2..c46ef888938 100644
--- a/src/nwpw/nwpwlib/md_xs/FEFF6L/feff6Lib.f
+++ b/src/nwpw/nwpwlib/md_xs/FEFF6L/feff6Lib.F
@@ -143,6 +143,9 @@ block data feffbd
       subroutine feff_atom(title,ifr,iz,ihole,rws,ionin,vcoul,srho,
      1                 ispinr, dgc0, dpc0, eatom)
 
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)     
+#endif
       implicit double precision (a-h,o-z)
       save
 
@@ -480,6 +483,9 @@ subroutine feff_atom(title,ifr,iz,ihole,rws,ionin,vcoul,srho,
       end
       subroutine besjn (x, jl, nl)
 
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)     
+#endif
 c-----------------------------------------------------------------------
 c
 c     purpose:  to calculate the spherical bessel functions jl and nl
@@ -664,6 +670,9 @@ subroutine besjn (x, jl, nl)
       return
       end
       subroutine bjnser (x, l, jl, nl, ifl)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)     
+#endif
 
 c-----------------------------------------------------------------------
 c
@@ -779,6 +788,9 @@ subroutine bjnser (x, l, jl, nl, ifl)
       subroutine ccrit(npat, ipat, ckspc,
      1    fbetac, rmax, pcrith, pcritk, nncrit, ipotnn, ipot,
      2    rpath, lheap, lkeep, xcalcx)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)     
+#endif
       implicit double precision (a-h, o-z)
 
 c     lheap to add to heap, lkeep if keep path at output.
@@ -906,6 +918,9 @@ subroutine ccrit(npat, ipat, ckspc,
       return
       end
       subroutine cdsld
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)     
+#endif
 
       implicit double precision (a-h,o-z)
       save
@@ -1116,6 +1131,9 @@ subroutine cdsld
   530 return
       end
       subroutine chopen (ios, fname, mod)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)     
+#endif
       implicit double precision (a-h, o-z)
 c     Writes error msg and stops if error in ios flag from open
 c     statement.  fname is filename, mod is module with failed open.
@@ -1135,6 +1153,9 @@ subroutine chopen (ios, fname, mod)
       stop 'CHOPEN'
       end
       subroutine cpl0 (x, pl0, lmaxp1)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)     
+#endif
       implicit double precision (a-h, o-z)
 
 c-----------------------------------------------------------------------
@@ -1189,6 +1210,9 @@ subroutine cpl0 (x, pl0, lmaxp1)
 
 
       subroutine csomm (dr,dp,dq,dpas,da,m,np)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)     
+#endif
 c Modified to use complex p and q.  SIZ 4/91
 c integration by the method of simpson of (dp+dq)*dr**m from 
 c 0 to r=dr(np)
@@ -1221,6 +1245,9 @@ subroutine csomm (dr,dp,dq,dpas,da,m,np)
       return
       end
       subroutine cubic (xk0, wp, alph, rad, qplus, qminus)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)     
+#endif
 
 c     input:  xk0, wp, alph
 c     output: rad, qplus, qminus
@@ -1274,6 +1301,9 @@ double precision function dalp (d1,d2,d3,d4)
       return
       end
       subroutine feff_diff(v, dx, n, vm)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)     
+#endif
       implicit double precision (a-h,o-z)
       complex*16 v(n), vm(n)
       vm(1)=((6.0d0*v(2)+6.66666666667d0*v(4)+1.2d0*v(6))-(2.45d0*v(1)
@@ -1290,6 +1320,9 @@ subroutine feff_diff(v, dx, n, vm)
       return
       end
       subroutine feff_dirac (nqn,nql,nk,imax,de,dfl,dq1,jc)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)     
+#endif
 c
 c solution of the dirac equation
 c nqn=principal quantum number; nql=orbital quantum number
@@ -1515,6 +1548,9 @@ double precision function feff_dist(r0, r1)
 c**********************************************************************
 
       subroutine edp (rs, xk, vi0, vr, vi)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
       parameter (pi = 3.1415926535897932384626433d0)
@@ -1588,6 +1624,9 @@ double precision function exchee (d,dr)
       return
       end
       subroutine exjlnl (z, l, jl, nl)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
 c     purpose:  to calculate the spherical bessel functions jl and nl
 c               for l = 0, 1, 2 or 3 using exact analytic expression
@@ -1644,6 +1683,9 @@ subroutine exjlnl (z, l, jl, nl)
       return
       end
       subroutine fermi (rhoint, vint, xmu, rs, xf)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
       implicit double precision (a-h, o-z)
 
@@ -1685,7 +1727,10 @@ subroutine fermi (rhoint, vint, xmu, rs, xf)
       return
       end
       subroutine ff2chi (ipr4, critcw, s02, tk, thetad, icsig,
-     1                   vrcorr, vicorr)
+     1     vrcorr, vicorr)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c     modified for feff6l by jjr
       implicit double precision (a-h, o-z)
 
@@ -2154,7 +2199,10 @@ double precision function ffq(q, ef, xk, wp, alph)
       end
       subroutine fixvar (rmt, edens, vtot,
      1                   vint, rhoint, nr, dx, x0, ri,
-     2                   vtotph, rhoph)
+     2     vtotph, rhoph)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
       implicit double precision (a-h, o-z)
 
@@ -2229,6 +2277,9 @@ subroutine fixvar (rmt, edens, vtot,
       return
       end
       subroutine fmtrxi (lam1x, lam2x, ie, iterm, ileg, ilegp)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
       character*72 header
@@ -2438,7 +2489,10 @@ subroutine fmtrxi (lam1x, lam2x, ie, iterm, ileg, ilegp)
       return
       end
       subroutine fovrg (il, ihard, rmt, xmt, jri, e, nr, dx, ri, v, dny,
-     1                  pu, qu, p, q, ps, qs, vm)
+     1     pu, qu, p, q, ps, qs, vm)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
       character*72 header
@@ -2691,6 +2745,9 @@ double precision function fpot(r,z,wa)
       return
       end
       subroutine frnrm (rho, iz, rnrm)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
       character*72 header
@@ -2752,6 +2809,9 @@ subroutine frnrm (rho, iz, rnrm)
       return
       end
       subroutine genfmt (ipr3, critcw, sig2g, iorder)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
       character*72 header
@@ -3271,7 +3331,10 @@ subroutine genfmt (ipr3, critcw, sig2g, iorder)
       return
       end
       subroutine getorb (iz, ihole, ion, norb, norbco,
-     1                  den, nqn, nk, nel)
+     1     den, nqn, nk, nel)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
       implicit double precision (a-h, o-z)
 
@@ -3590,6 +3653,9 @@ subroutine sthead (ntitle, title, ltitle, nph, iz, rmt, rnrm,
      1                  ion, ifrph, ihole, ixc,
      2                  vr0, vi0, rs0, gamach, xmu, xf, vint, rs,
      3                  nhead, lhead, head)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
 c     SeT HEAD
 c     This routine makes the file header, returned in head array.
@@ -3752,6 +3818,9 @@ subroutine sthead (ntitle, title, ltitle, nph, iz, rmt, rnrm,
 c     elements.
 
       subroutine hup (h, ih, n)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 c     heap is in order except for last element, which is new and must
 c     be bubbled through to its proper location
@@ -3776,6 +3845,9 @@ subroutine hup (h, ih, n)
       end
 
       subroutine hdown (h, ih, n)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 c     h is in order, except that 1st element has been replaced.
 c     Bubble it down to its proper location.  New element is i,
@@ -3810,6 +3882,9 @@ subroutine hdown (h, ih, n)
       end
 
       subroutine swapfeff (a, b)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
       t = a
       a = b
@@ -3818,6 +3893,9 @@ subroutine swapfeff (a, b)
       end
 
       subroutine iswapfeff (i, j)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
       integer  i,j,k
       k = i
@@ -3826,6 +3904,9 @@ subroutine iswapfeff (i, j)
       return
       end
       subroutine imhl (rs, xk, eim, icusp)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h,o-z)
 
 c     what is xk?  k**2 - mu + kf**2?
@@ -3915,6 +3996,9 @@ subroutine imhl (rs, xk, eim, icusp)
 c     input data is passed here to indata for processing
 
       subroutine indata (iz, ihole, wsin, ionin)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
       implicit double precision (a-h, o-z)
       save
@@ -4263,6 +4347,9 @@ subroutine indata (iz, ihole, wsin, ionin)
       stop 'INDATA-1'
       end
       subroutine inouh (dp,dq,dr,dq1,dfl,dv,z,test,nuc,nstop,jc)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c
 c initial values for the outward integration
 c dp=large component;     dq=small component;     dr=radial mesh
@@ -4342,6 +4429,9 @@ subroutine inouh (dp,dq,dr,dq1,dfl,dv,z,test,nuc,nstop,jc)
       return
       end
       subroutine inth (dp,dq,dv,dr)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c
 c integration by the 5-point method of adams for the large
 c component dp and the small component dq at the point dr;
@@ -4382,6 +4472,9 @@ subroutine inth (dp,dq,dv,dr)
       return
       end
       subroutine intpol (a,b,fa,fb,fma,fmb,x,fx,fmx)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h,o-z)
 c     Only output is fx, fmx
       complex*16 fa,fb,fma,fmb,fx,fmx
@@ -4404,6 +4497,9 @@ subroutine intpol (a,b,fa,fb,fma,fmb,x,fx,fmx)
       return
       end
       subroutine ipack (iout, n, ipat)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     Input:  n          number of things to pack, nmax=8
@@ -4438,6 +4534,9 @@ subroutine ipack (iout, n, ipat)
       return
       end
       subroutine upack (iout, n, ipat)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     retrieve n and ipat from iout
@@ -4476,6 +4575,9 @@ subroutine istprm(nph, nat, iphat, rat, iatph, xnatph,
      2                   vclap, vtot, imt, inrm, rmt, rnrm, 
      2                   rhoint,
      3                   vint, rs, xf, xmu, rnrmav, intclc)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
 c     Finds interstitial parameters, rmt, vint, etc.
       implicit double precision (a-h, o-z)
@@ -4688,6 +4790,9 @@ double precision function calcvl(r1, r2, r)
       end
       subroutine istval (vtot, rholap, rmt, imt, rws, iws, vint, rhoint,
      1                   ierr)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
 c     This subroutine calculates interstitial values of v and rho
 c     for an overlapped atom.  Inputs are everything except vint and
@@ -4790,7 +4895,10 @@ subroutine istval (vtot, rholap, rmt, imt, rws, iws, vint, rhoint,
       return
       end
       subroutine mcrith (npat, ipat, ri, indbet,
-     1                   ipot, nncrit, fbetac, ckspc, xheap)
+     1     ipot, nncrit, fbetac, ckspc, xheap)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 
@@ -4894,6 +5002,9 @@ subroutine mcrith (npat, ipat, ri, indbet,
       end
       subroutine mcritk (npat, ipat, ri, beta, indbet,
      1                   ipot, nncrit, fbetac, ckspc, xout, xcalcx)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 
@@ -4974,6 +5085,9 @@ subroutine mcritk (npat, ipat, ri, beta, indbet,
       return
       end
       subroutine mkptz
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c     makes polarization temsor ptz if necessary
       implicit double precision (a-h, o-z)
 
@@ -5084,6 +5198,9 @@ subroutine mkptz
       return
       end
       subroutine mmtr(t3j,mmati)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c     calculates the part of matrix M which does not depend on energy
 c     point.( see Rehr and Albers paper)
 
@@ -5224,6 +5341,9 @@ subroutine mmtr(t3j,mmati)
       return
       end
       subroutine mmtrxi (lam1x, mmati, ie, ileg, ilegp)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c     calculates matrix M in Rehr,Albers paper.
 c     in polarization case
       implicit double precision (a-h, o-z)
@@ -5401,6 +5521,9 @@ subroutine mmtrxi (lam1x, mmati, ie, ileg, ilegp)
       return
       end
       subroutine mpprmd (npat, ipat, ri, beta, eta)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 c     double precision version so angles come out right
 c     for output...
@@ -5552,6 +5675,9 @@ subroutine mpprmd (npat, ipat, ri, beta, eta)
       return
       end
       subroutine strigd (x, y, z, ct, st, cp, sp)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
       double precision x, y, z, ct, st, cp, sp, r, rxy
 c     returns cos(theta), sin(theta), cos(phi), sin(ph) for (x,y,z)
@@ -5578,6 +5704,9 @@ subroutine strigd (x, y, z, ct, st, cp, sp)
       return
       end
       subroutine sargd (c, th)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
       double precision x, y, th
@@ -5595,6 +5724,9 @@ subroutine sargd (c, th)
       return
       end
       subroutine mpprmp (npat, ipat, xp, yp, zp)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     make path parameters,  xp, yp,zp for each atom for a given
@@ -5802,6 +5934,9 @@ subroutine mpprmp (npat, ipat, xp, yp, zp)
       return
       end
       subroutine mrb (npat, ipat, ri, beta)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     Make ri, beta and rpath path parameters for crit calculations.
@@ -5881,6 +6016,10 @@ subroutine mrb (npat, ipat, ri, beta)
       return
       end
       subroutine dotcos (rm1, r, rp1, cosb)
+C     DIR$ OPTIMIZE (-O 0)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
       dimension rm1(3), r(3), rp1(3)
 
@@ -5907,6 +6046,9 @@ subroutine outcrt (npat, ipat, ckspc,
      1    nncrit, fbetac, ne, ik0, cksp, fbeta, ipotnn, ipot,
      1    xport, xheap, xheapr,
      1    xout, xcalcx)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     This make pw importance factor for pathsd, also recalculates
@@ -6037,6 +6179,9 @@ subroutine outcrt (npat, ipat, ckspc,
       subroutine ovrlp (iph, iphat, rat, iatph, ifrph, novr,
      1                  iphovr, nnovr, rovr, iz, nat, rho, vcoul,
      2                  edens, vclap, rnrm)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
 c     Overlaps coulomb potentials and electron densities for current
 c     unique potential
@@ -6138,6 +6283,9 @@ subroutine ovrlp (iph, iphat, rat, iatph, ifrph, novr,
       end
       subroutine paths(ckspc, fbetac, pcritk, pcrith, nncrit,
      1                  rmax, nlegxx, ipotnn)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
  
       implicit double precision (a-h, o-z)
 
@@ -6541,6 +6689,9 @@ subroutine paths(ckspc, fbetac, pcritk, pcrith, nncrit,
       subroutine pathsd(ckspc, fbetac, ne, ik0, cksp, fbeta,
      1                   critpw, ipotnn, ipr2, 
      1                   pcritk, pcrith, nncrit, potlbl)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
       implicit double precision (a-h, o-z)
 c     New degeneracy checker, cute and hopefully fast for large
@@ -7013,6 +7164,9 @@ subroutine phase (iph, nr, dx, x0, ri, ne, em, edge,
      1                  index, rmt, xmu, vi0, rs0, gamach,
      2                  vtot, edens,
      3                  eref, ph, lmax)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
       implicit double precision (a-h, o-z)
 
@@ -7164,6 +7318,9 @@ subroutine phase (iph, nr, dx, x0, ri, ne, em, edge,
       return
       end
       subroutine phash (npat, ipat, rx, ry, rz, dhash)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c     hashes a path into double precision real dhash
       implicit double precision (a-h, o-z)
 
@@ -7238,6 +7395,9 @@ subroutine phmesh (nr, dx, x0, nemax, iprint,
      1                   ixanes, edge, xmu, vint, vr0,
      1                   imt, edens, nph,
      2                   ri, ne, em, ik0)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
       character*72 header
@@ -7376,6 +7536,9 @@ subroutine phmesh (nr, dx, x0, nemax, iprint,
       return
       end
       subroutine pijump (ph, old)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 
@@ -7432,6 +7595,9 @@ subroutine pijump (ph, old)
       return
       end
       subroutine potph (isporb)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
 c     Cluster code -- multiple shell single scattering version of FEFF
 c     This program (or subroutine) calculates potentials and phase
@@ -7710,6 +7876,9 @@ subroutine potph (isporb)
       return
       end
       subroutine potsl (dv,d,dp,dr,dpas,dexv,z,np,ion,icut,dvn)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c
 c coulomb potential uses a 4-point integration method
 c dv=potential;  d=density;  dp=bloc de travail; dr=radial mesh;
@@ -7749,6 +7918,9 @@ subroutine potsl (dv,d,dp,dr,dpas,dexv,z,np,ion,icut,dvn)
       return
       end
       subroutine potslw (dv,d,dp,dr,dpas,np)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c
 c coulomb potential uses a 4-point integration method
 c dv=potential;  d=density;  dp=bloc de travail; dr=radial mesh
@@ -7784,6 +7956,9 @@ subroutine potslw (dv,d,dp,dr,dpas,np)
       end
       subroutine prcrit (neout, nncrit, ik0out, cksp, fbeta, ckspc, 
      1                   fbetac, potlb0)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
       character*72 header
@@ -7976,6 +8151,9 @@ subroutine prcrit (neout, nncrit, ik0out, cksp, fbeta, ckspc,
       return
       end
       subroutine quinn (x, rs, wp, ef, ei)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     input  x, rs, wp, ef
@@ -8058,6 +8236,9 @@ subroutine quinn (x, rs, wp, ef, ei)
       return
       end
       subroutine rdhead (io, nhead, head, lhead)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 
@@ -8099,6 +8280,9 @@ subroutine rdinp(mphase, mpath, mfeff, mchi, ms,
      1                  nlegxx,
      1                  rmax, critpw, pcritk, pcrith, nncrit,
      2                  icsig, iorder, vrcorr, vicorr, isporb)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
 c     Read input for multiple scattering feff
       implicit double precision (a-h, o-z)
@@ -9027,6 +9211,9 @@ logical function iscomm (line)
       return
       end
       subroutine phstop (iph,line)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
       character*(*) line
 
@@ -9060,6 +9247,9 @@ subroutine phstop (iph,line)
       return
       end
       subroutine warnex (i)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 c     This prints a warning message if the user is using an
 c     expert option.
@@ -9089,6 +9279,9 @@ subroutine warnex (i)
       return
       end
       subroutine rdpath (in, pol, done,xstar)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
       logical done, pol
 
@@ -9351,6 +9544,9 @@ subroutine rdpath (in, pol, done,xstar)
       stop 'ERROR'
       end
       subroutine trig (x, y, z, ct, st, cp, sp)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 c     returns cos(theta), sin(theta), cos(phi), sin(ph) for (x,y,z)
 c     convention - if x=y=0 and z>0, phi=0, cp=1, sp=0
@@ -9377,6 +9573,9 @@ subroutine trig (x, y, z, ct, st, cp, sp)
       return
       end
       subroutine feff_arg(c,fi,th)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
       complex*16  c
       parameter (eps = 1.0d-6)
@@ -9392,6 +9591,9 @@ subroutine feff_arg(c,fi,th)
       return
       end
       subroutine renorm (dexv, vcoul, srho)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
       implicit double precision (a-h,o-z)
       save
@@ -9523,6 +9725,9 @@ subroutine renorm (dexv, vcoul, srho)
       return
       end
       subroutine rhl (rs, xk, erl, eim)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     input:  rs, xk
@@ -9648,6 +9853,9 @@ subroutine rhl (rs, xk, erl, eim)
       return
       end
       subroutine rot3i (lxp1, mxp1, ileg)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h,o-z)
 
 c     input:  lxp1, mxp1, ileg (lmax+1, mmax+1)
@@ -9834,6 +10042,9 @@ subroutine rot3i (lxp1, mxp1, ileg)
       return
       end
       subroutine rphbin (in)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     Reads input from unit in.  Returns (via /pdata/)
@@ -9957,6 +10168,9 @@ subroutine rpotph (io, nhead0, head0, lhead0,
      1             xnatph, novr,
      2             iphovr, nnovr, rovr, folp, ion, iz, iprint, 
      2             ixanes, nemax, xkmin, xkmax, potlbl)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     Notes:
@@ -10039,6 +10253,9 @@ subroutine rpotph (io, nhead0, head0, lhead0,
       return
       end
       subroutine sclmz (rho, lmaxp1, mmaxp1, ileg)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     Set CLM(Z) for current leg.
@@ -10136,6 +10353,9 @@ double precision function sdist(r0, r1)
       return
       end
       subroutine setgam (iz, ihole, gamach)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
 c     Sets gamach, core hole lifetime.  Data comes from graphs in
 c     K. Rahkonen and K. Krause,
@@ -10222,6 +10442,9 @@ subroutine setgam (iz, ihole, gamach)
       return
       end
       subroutine setlam (icalc, ie)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     Set lambda array based on icalc and ie
@@ -10432,6 +10655,9 @@ subroutine setlam (icalc, ie)
       return
       end
       subroutine sidx (rholap, npts, rmt, rnrm, imax, imt, inrm)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
       dimension rholap (npts)
 
@@ -10480,6 +10706,9 @@ subroutine sidx (rholap, npts, rmt, rnrm, imax, imt, inrm)
 c---------------------------------------------------------------------
 
       subroutine sigms (tk, thetad, rs, nlegx, nleg, rat, iz, sig2)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c               tk temperature in degrees K
 c               thetad debye temp in degrees K
 c               rs=wigner seitz or norman radius in bohr, averaged
@@ -10581,6 +10810,9 @@ subroutine sigms (tk, thetad, rs, nlegx, nleg, rat, iz, sig2)
 
 
       subroutine corrfn(rij,cij,thetad,tk,iz1,iz2,rsavg)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c     subroutine calculates correlation function
 c     c(ri,rj)=<xi xj> in the Debye approximation
 c
@@ -10668,6 +10900,9 @@ double precision function fn(w)
       end
 c-----------------------------------------------
       subroutine bingrt (b, eps, n)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c     subroutine calculates integrals between [0,1]
 c      b = int_0^1 f(z) dz
 c     by trapezoidal rule and binary refinement
@@ -10723,6 +10958,9 @@ subroutine bingrt (b, eps, n)
       return
       end
       subroutine snlm (lmaxp1, mmaxp1)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision(a-h,o-z)
 
 c     Set nlm, legendre normalization factors, xnlm in common /nlm/
@@ -10775,6 +11013,9 @@ subroutine snlm (lmaxp1, mmaxp1)
       return
       end
       subroutine factst (afac, flg)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h,o-z)
 
 c     FACTorial SeT, flg(i) = i! * afac**i
@@ -10793,6 +11034,9 @@ subroutine factst (afac, flg)
       return
       end
       subroutine somm (dr,dp,dq,dpas,da,m,np)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c
 c integration by the method of simpson of (dp+dq)*dr**m from
 c 0 to r=dr(np)
@@ -10831,6 +11075,9 @@ subroutine somm (dr,dp,dq,dpas,da,m,np)
       return
       end
       subroutine sortir (n, index, r)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     SORT by rearranges Indices, keys are Real numbers
@@ -10899,6 +11146,9 @@ subroutine sortir (n, index, r)
 
       end
       subroutine sortii (n, index, k)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     SORT by rearranges Indices, keys are Integers
@@ -10968,6 +11218,9 @@ subroutine sortii (n, index, k)
 
       end
       subroutine sortid (n, index, r)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
 c     SORT by rearranges Indices, keys are Double precision numbers
 c     Heap sort, following algorithm in Knuth using r as key
@@ -11059,6 +11312,9 @@ FUNCTION ISTRLN (STRING)
 C SUBROUTINE TRIML (STRING)  Removes leading blanks.
 
       SUBROUTINE TRIML (STRING)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       CHARACTER*(*)  STRING
       CHARACTER*200  TMP
 
@@ -11084,6 +11340,9 @@ SUBROUTINE TRIML (STRING)
 C***********************************************************************
 C
       SUBROUTINE BWORDS (S, NWORDS, WORDS)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 C
 C     Breaks string into words.  Words are seperated by one or more
 C     blanks, or a comma and zero or more blanks.
@@ -11170,6 +11429,9 @@ SUBROUTINE BWORDS (S, NWORDS, WORDS)
       RETURN
       END
       subroutine strap (x, y, n, sum)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     Trapeziodal integration of y(x), result in sum
@@ -11217,6 +11479,9 @@ subroutine strap (x, y, n, sum)
 c T.L.Louck, Augmented Plane Wave Method, W.A.Benjamin, Inc., 1967
 
       subroutine sumax (npts, rn, ann, aa2, aasum)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
       parameter (nptx=250)
       dimension aa2(nptx), aasum(nptx)
@@ -11294,6 +11559,9 @@ subroutine sumax (npts, rn, ann, aa2, aasum)
 c     Dies on error.
 
       subroutine terp (x, y, n, x0, y0)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
       dimension x(n), y(n)
@@ -11340,6 +11608,9 @@ integer function locat(x, n, xx)
       return
       end
       subroutine timrep (npat, ipat, rx, ry, rz, dhash)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     subroutine timrev(...) is modified for polarization case 
@@ -11438,6 +11709,9 @@ subroutine timrep (npat, ipat, rx, ry, rz, dhash)
       return
       end
       subroutine totale (dval)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h,o-z)
       save
       common /print/ iprint
@@ -11476,6 +11750,9 @@ subroutine totale (dval)
       return
       end
       subroutine feff_trap (x, y, n, sum)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit double precision (a-h, o-z)
 
 c     Trapeziodal integration of y(x), result in sum
@@ -11492,6 +11769,9 @@ subroutine feff_trap (x, y, n, sum)
       return
       end
       subroutine wphase (nph, em, eref, lmax, ne, ph)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
 c     Writes phase data to file PHASExx.DAT for each shell
 
@@ -11556,6 +11836,9 @@ subroutine wphase (nph, em, eref, lmax, ne, ph)
       end
       subroutine wpot (nph, edens, ifrph, imt, inrm,
      1                 rho, vclap, vcoul, vtot)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
 c     Writes potentials to file name POTxx.DAT for each unique pot.
 
@@ -11645,6 +11928,9 @@ subroutine xcpot (iph, ie, nr, index, ifirst, jri,
      2                  vr, densty,
      3                  eref, v,
      4                  vxcrmu, vxcimu)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
       implicit double precision (a-h, o-z)
 
@@ -11885,6 +12171,9 @@ integer function ii(r)
       return
       end
       subroutine ykdir (ia,ib,nk1,nag)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 
       implicit double precision (a-h,o-z)
       save
@@ -11951,6 +12240,9 @@ subroutine ykdir (ia,ib,nk1,nag)
 
 
       subroutine feff6(header_in)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
 c     EXAFS only lite version of FEFF6 
 c     see LICENSE for copying details
       implicit double precision (a-h, o-z)
@@ -12167,6 +12459,9 @@ logical function str_compare(a,b)
 
 
       subroutine feff_codeversion(version)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit none
       character*(*) version
 
@@ -12180,6 +12475,9 @@ subroutine feff_codeversion(version)
 
 
       subroutine feff_serial(dict_in,outtype,dict_out,nkf,kf,chi)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit none
       character*(*) dict_in
       integer outtype
@@ -12520,6 +12818,9 @@ subroutine feff_fortran(header,spectroscopy,absorption,edge,
      >                        nkatm,katm,zkatm,nion,zion,rion,
      >                        nohydrogen,
      >                        nkf,kf,chi)
+#ifdef CRAYFORTRAN
+CDIR$ OPTIMIZE (-O 0)      
+#endif
       implicit none
       character*(*) header
       character*(*) spectroscopy
diff --git a/src/nwpw/nwpwlib/nwpwxc/README b/src/nwpw/nwpwlib/nwpwxc/README
index c92c795fa52..c14694e867f 100644
--- a/src/nwpw/nwpwlib/nwpwxc/README
+++ b/src/nwpw/nwpwlib/nwpwxc/README
@@ -10,7 +10,7 @@ gammabb =  |grad ndn|*|grad ndn|
 gammaab =  |grad nup|*|grad ndn|
 
 For restricted functionals:
-    Instead of outputing
+    Instead of outputting
        df/d|grad n|
     the DFT functionals output
        df/dgammaaa
@@ -24,7 +24,7 @@ For unrestricted functionals:
         gammaaa,gammabb,gammaab
        |
        
-   Intead of outputing 
+   Instead of outputting 
        df/d|grad nup|,
        df/d|grad ndn|,
        df/d|grad n|
diff --git a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh
index e27626d73c4..2b5126db16c 100755
--- a/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh
+++ b/src/nwpw/nwpwlib/nwpwxc/build_dftd3a.sh
@@ -1,18 +1,52 @@
 #!/usr/bin/env bash
+do_exit(){
+	echo ' '
+	echo 'please install the patch command'
+	echo ' '
+	exit 1
+    }
 rm -f dftd3.f nwpwxc_vdw3a.F
-URL="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
+export PATH=`pwd`:$PATH
+if [[ ! -x "$(command -v patch)" ]]; then
+    #try to download busybox for x86_64 linux
+    if [[ $(uname -s) == "Linux" ]]  && [[ $(uname -m) == "x86_64" ]] ; then
+	echo "patch command missing"
+	echo "downloading busybox to use patch command"
+	wget https://www.busybox.net/downloads/binaries/1.31.0-defconfig-multiarch-musl/busybox-x86_64 -O patch
+	if [ "$?" != 0 ]; then
+	    do_exit
+	else
+	    chmod +x patch
+	fi
+    else
+	do_exit
+    fi
+fi
+URL1="https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
+URL2="https://web.archive.org/web/20210527062154if_/https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/"
+declare -a urls=("$URL1" "$URL1" "$URL1" "$URL2" "$URL2")
 TGZ=dftd3.tgz
-if [[ -f "$TGZ" ]]; then
+# check gzip integrity
+[ -f "$TGZ" ] && gunzip -t "$TGZ" > /dev/null && REUSE_TGZ=1
+if [[ "${REUSE_TGZ}" == 1 ]]; then
     echo "using existing" "$TGZ"
 else
+    rm -f "$TGZ"
     echo "downloading"  "$TGZ"
-    CURL_YES=`curl  -O 2>&1 | head -1  | awk ' /URL/ {print "Y";exit};{print "N"}'`
-    tries=0 ; until [ "$tries" -ge 5 ] ; do
-    if [ $CURL_YES = "Y" ]; then
-	curl -L "$URL"/"$TGZ" -o "$TGZ" && break
+    if [ "$(command -v curl)" ]; then
+	COM1="curl -f -L"
+	COM2="-o $TGZ"
+    elif [ "$(command -v wget)" ]; then
+	COM1="wget"
+	COM2=" "
     else
-	wget "$URL"/"$TGZ" && break
+	echo 'ERROR'
+	echo 'please install either curl or wget to continue '
+	exit 1
     fi
+    echo chchc ${COM1} ${urls[$tries]}/"$TGZ" ${COM2}
+    tries=1 ; until [ "$tries" -ge 5 ] ; do
+    ${COM1} ${urls[$tries]}/"$TGZ" ${COM2} && break
     tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 5 ;  done
 fi
 if [[ ! -f "$TGZ" ]]; then
diff --git a/src/nwpw/nwpwlib/timing/nwpw_timing.F b/src/nwpw/nwpwlib/timing/nwpw_timing.F
index fc12bea3f52..b76537a7a64 100644
--- a/src/nwpw/nwpwlib/timing/nwpw_timing.F
+++ b/src/nwpw/nwpwlib/timing/nwpw_timing.F
@@ -415,6 +415,25 @@ subroutine nwpw_timing_print_final(oprint,counter)
      >                 '  non-local psp FFM B        : ',
      >                 nwpw_timing(59),counter,ttime)
 
+         call nwpw_timing_print(
+     >                 '  Timing probe 0             : ',
+     >                 nwpw_timing(60),counter,ttime)
+         call nwpw_timing_print(
+     >                 '  Timing probe 1             : ',
+     >                 nwpw_timing(61),counter,ttime)
+         call nwpw_timing_print(
+     >                 '  Timing probe 2             : ',
+     >                 nwpw_timing(62),counter,ttime)
+         call nwpw_timing_print(
+     >                 '  Timing probe 3             : ',
+     >                 nwpw_timing(63),counter,ttime)
+         call nwpw_timing_print(
+     >                 '  Timing probe 4             : ',
+     >                 nwpw_timing(64),counter,ttime)
+         call nwpw_timing_print(
+     >                 '  Timing probe 5             : ',
+     >                 nwpw_timing(65),counter,ttime)
+
       end if
 
 
diff --git a/src/nwpw/nwpwlib/utilities/nwpw_born.F b/src/nwpw/nwpwlib/utilities/nwpw_born.F
index bd0594bcec9..5098811647d 100644
--- a/src/nwpw/nwpwlib/utilities/nwpw_born.F
+++ b/src/nwpw/nwpwlib/utilities/nwpw_born.F
@@ -19,24 +19,26 @@ real*8 function nwpw_born_radius(ii,nion,rion,vradii)
      >               + (rion(2,ii)-rion(2,jj))**2
      >               + (rion(3,ii)-rion(3,jj))**2)
          if (dist.gt.0.1d0) then
+            L=0.0d0
             if ((dist+vradii(jj)).le.vradii(ii)) then
                L = 1.0d0
             else if (((dist-vradii(jj)).le.vradii(ii)).and.
      >               (vradii(ii).le.(dist+vradii(jj)))) then
                L = vradii(jj)
-            else
+            else if (vradii(ii).le.(dist+vradii(jj))) then
                L = dist - vradii(jj)
             end if
-            invL = 1.0d0/L
 
+            U=0.0d0
             if ((dist+vradii(jj)).le.vradii(ii)) then
                U = 1.0d0
-            else
+            else if (vradii(ii).lt.(dist+vradii(jj))) then
                U = dist + vradii(jj)
             end if
-            invU = 1.0d0/U
 
             if ((U.gt.0.0d0).and.(L.gt.0.0d0)) then
+               invL = 1.0d0/L
+               invU = 1.0d0/U
                delta = -0.5d0*( (invL - invU)
      >                        + 0.25d0*dist*(invU**2 - invL**2)
      >                        + 0.50d0/dist*dlog(L/U)
@@ -47,6 +49,7 @@ real*8 function nwpw_born_radius(ii,nion,rion,vradii)
             end if
          end if
       end do
+      if (bornr1.lt.1.0d-6) bornr1 = 1.0d-6
       nwpw_born_radius = 1.0d0/bornr1
       return
       end 
@@ -115,12 +118,13 @@ subroutine nwpw_born_init(rtdb0)
      7   2.223,2.223,2.223,2.223,2.223,2.223/
 
 
-
 *     **** nwpw_born common blocks ****
-      logical born_on
-      integer bradii(2),vradii(2),qborn(2),rtdb
+      logical born_on,born_relax
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
       real*8  dielec
-      common /nwpw_born_blk/ bradii,vradii,qborn,dielec,rtdb,born_on
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,
+     >                       rtdb,born_on,born_relax
 
 
 *     ***** external functions *****
@@ -138,23 +142,29 @@ subroutine nwpw_born_init(rtdb0)
 c
       call Parallel_taskid(taskid)
       omaster =  (taskid.eq.MASTER).and.(Parallel_threadid().eq.MASTER)
-      oprint = omaster.and.control_print(print_debug)
+      oprint = omaster.and.control_print(print_medium)
+
 
+      if (.not.btdb_get(rtdb,'nwpw:born_relax',mt_log,1,born_relax)) 
+     >   born_relax = .false.
 
       if (.not.btdb_get(rtdb,'nwpw:born',mt_log,1,born_on)) 
      >   born_on = .false.
 
+
       if (born_on) then
          if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) 
      >      dielec = 78.4d0
 
-         nion = ion_nion()
+         nion  = ion_nion()
          value = BA_alloc_get(mt_dbl,nion,'bradii',bradii(2),bradii(1))
          value = value.and.
      >           BA_alloc_get(mt_dbl,nion,'vradii',vradii(2),vradii(1))
          value = value.and.
      >           BA_alloc_get(mt_dbl,nion,'qborn',qborn(2),qborn(1))
-         if (.not. value) 
+         value = value.and.
+     >           BA_alloc_get(mt_dbl,nion,'uborn',uborn(2),uborn(1))
+         if (.not.value) 
      >     call errquit('nwpw_born_init:out of heap memory',0,MA_ERR)
 
          if (.not.btdb_get(rtdb,'nwpw:born_vradii',mt_dbl,
@@ -164,7 +174,7 @@ subroutine nwpw_born_init(rtdb0)
             end do
          end if
          do ii=1,nion
-            rr =  dbl_mb(vradii(1)+ii-1)
+            rr = dbl_mb(vradii(1)+ii-1)
             if (rr.lt.1.0d-3) rr = 1.17d0*1.90d0/0.529177d0
             dbl_mb(vradii(1)+ii-1) = rr
          end do
@@ -172,23 +182,28 @@ subroutine nwpw_born_init(rtdb0)
          if (.not.btdb_get(rtdb,'nwpw:born_bradii',mt_dbl,
      >                            nion,dbl_mb(bradii(1)))) then
             do ii=1,nion
-               dbl_mb(bradii(1)+ii-1) 
-     >            = nwpw_born_radius(ii,nion,
-     >                               dbl_mb(ion_rion_ptr()),
-     >                               dbl_mb(vradii(1)))
+               dbl_mb(bradii(1)+ii-1) = nwpw_born_radius(ii,nion,
+     >                                      dbl_mb(ion_rion_ptr()),
+     >                                      dbl_mb(vradii(1)))
             end do
          end if
 
          if (oprint) then
             write(luout,*)
-            write(luout,*) "initializing generalized Born radii"
-            write(luout,*) "-----------------------------------"
-            write(luout,*) " - G.D. Hawkins, C.R. Cramer, ",
+            write(luout,*) "extended Born solvation model:"
+            write(luout,'(5x,3A)') "G.D. Hawkins, C.R. Cramer, ",
      >                     "D.G. Truhlar (1995) ",
-     >                     "Pairwise solute descreening of solute ",
-     >                     "charge from a dielectric medium, ",
-     >                     "Chem. Phys. Lett., vol. 246, pages 122-129."
+     >                     "Pairwise solute descreening of solute"
+            write(luout,'(5x,2A)') "  charge from a dielectric medium,",
+     >                    " Chem. Phys. Lett., vol. 246, pages 122-129."
             write(luout,*)
+            write(luout,'(5x,A,F11.6)') "dielectric constant = ",dielec
+            if (born_relax) then
+               write(luout,'(5x,A)') "self-consistent solvation"
+            else
+               write(luout,'(5x,A)') "perturbative solvation"
+            end if
+            write(luout,'(5x,A)') "generalized Born radii:"
             do ii=1,nion
                write(luout,101) ion_atom(ion_katm(ii)),ii,
      >                          dbl_mb(bradii(1)+ii-1)*0.529177d0,
@@ -199,7 +214,7 @@ subroutine nwpw_born_init(rtdb0)
 
       endif
 
-  101 format(1x,"Born Radius ",A4," - a(",I1,") = ",F6.3,
+  101 format(7x,"- Born Radius ",A4," - a(",I4,") = ",F10.3,
      >       " Angstroms (1.17*vdw radius=",F6.3," Angstroms)")
          
       return
@@ -219,10 +234,12 @@ subroutine nwpw_born_end()
 #include "errquit.fh"
 
 *     **** nwpw_born common blocks ****
-      logical born_on
-      integer bradii(2),vradii(2),qborn(2),rtdb
+      logical born_on,born_relax
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
       real*8  dielec
-      common /nwpw_born_blk/ bradii,vradii,qborn,dielec,rtdb,born_on
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,
+     >                       rtdb,born_on,born_relax
 
 *     **** local variables ****
       logical value
@@ -244,7 +261,8 @@ subroutine nwpw_born_end()
      >      call errquit('nwpw_born_end:writing radii',0,MA_ERR)
 
          born_on = .false.
-         value = BA_free_heap(qborn(2))
+         value = BA_free_heap(uborn(2))
+         value = value.and.BA_free_heap(qborn(2))
          value = value.and.BA_free_heap(vradii(2))
          value = value.and.BA_free_heap(bradii(2))
          if (.not.value) 
@@ -262,10 +280,12 @@ logical function nwpw_born_on()
       implicit none
 
 *     **** nwpw_born common blocks ****
-      logical born_on
-      integer bradii(2),vradii(2),qborn(2),rtdb
+      logical born_on,born_relax
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
       real*8  dielec
-      common /nwpw_born_blk/ bradii,vradii,qborn,dielec,rtdb,born_on
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,
+     >                       rtdb,born_on,born_relax
 
       nwpw_born_on = born_on
       return
@@ -273,10 +293,30 @@ logical function nwpw_born_on()
 
 *     *******************************************
 *     *                                         *
-*     *            nwpw_born_print              *
+*     *              nwpw_born_relax            *
 *     *                                         *
 *     *******************************************
-      subroutine nwpw_born_print(nga,nion_qm,qgaus)
+      logical function nwpw_born_relax()
+      implicit none
+
+*     **** nwpw_born common blocks ****
+      logical born_on,born_relax
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,
+     >                       rtdb,born_on,born_relax
+
+      nwpw_born_relax = born_relax
+      return
+      end
+
+*     *******************************************
+*     *                                         *
+*     *            nwpw_born_Qprint             *
+*     *                                         *
+*     *******************************************
+      subroutine nwpw_born_Qprint(nga,nion_qm,qgaus)
       implicit none
       integer nga,nion_qm
       real*8 qgaus(nga,nion_qm)
@@ -286,11 +326,14 @@ subroutine nwpw_born_print(nga,nion_qm,qgaus)
 #include "stdio.fh"
 #include "errquit.fh"
 
+
 *     **** nwpw_born common blocks ****
-      logical born_on
-      integer bradii(2),vradii(2),qborn(2),rtdb
+      logical born_on,born_relax
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
       real*8  dielec
-      common /nwpw_born_blk/ bradii,vradii,qborn,dielec,rtdb,born_on
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,
+     >                       rtdb,born_on,born_relax
 
 *     **** local variables ****
       integer MASTER,taskid
@@ -306,8 +349,8 @@ subroutine nwpw_born_print(nga,nion_qm,qgaus)
       external    ion_nion,ion_katm,ion_rion_ptr
       integer     ion_katm_qm
       external    ion_katm_qm
-      real*8      nwpw_born_energy,psp_zv
-      external    nwpw_born_energy,psp_zv
+      real*8      nwpw_born_energy0,psp_zv
+      external    nwpw_born_energy0,psp_zv
       integer     Parallel_threadid
       external    Parallel_threadid
       logical     control_print
@@ -330,7 +373,7 @@ subroutine nwpw_born_print(nga,nion_qm,qgaus)
             dbl_mb(qborn(1)+ii-1) = psp_zv(ion_katm(ii))
          end do
 
-         Gsolv = nwpw_born_energy(nion,
+         Gsolv = nwpw_born_energy0(nion,
      >                            dbl_mb(ion_rion_ptr()),
      >                            dbl_mb(bradii(1)),
      >                            dbl_mb(qborn(1)),dielec)
@@ -369,13 +412,60 @@ subroutine nwpw_born_print(nga,nion_qm,qgaus)
       return
       end
 
+*     *******************************************
+*     *                                         *
+*     *            nwpw_born_screen             *
+*     *                                         *
+*     *******************************************
+      real*8 function nwpw_born_screen()
+      implicit none
+
+*     **** nwpw_born common blocks ****
+      logical born_on,born_relax
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,
+     >                       rtdb,born_on,born_relax
+
+      nwpw_born_screen = (1.0d0 - 1.0d0/dielec)
+      return
+      end
+
 
 *     *******************************************
 *     *                                         *
 *     *            nwpw_born_energy             *
 *     *                                         *
 *     *******************************************
-      real*8 function nwpw_born_energy(nion,rion,bradii,q,dielec)
+      real*8 function nwpw_born_energy()
+      implicit none
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** nwpw_born common blocks ****
+      logical born_on,born_relax
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,
+     >                       rtdb,born_on,born_relax
+
+*     **** external functions ****
+      integer  ion_rion_ptr,ion_nion_qm
+      external ion_rion_ptr,ion_nion_qm
+      real*8   nwpw_born_energy0
+      external nwpw_born_energy0
+
+      nwpw_born_energy = nwpw_born_energy0(ion_nion_qm(),
+     >                            dbl_mb(ion_rion_ptr()),
+     >                            dbl_mb(bradii(1)),
+     >                            dbl_mb(qborn(1)),dielec)
+      return
+      end
+
+      real*8 function nwpw_born_energy0(nion,rion,bradii,q,dielec)
       implicit none
       integer nion
       real*8  rion(3,nion),bradii(nion),q(nion)
@@ -412,16 +502,175 @@ real*8 function nwpw_born_energy(nion,rion,bradii,q,dielec)
 !$OMP END MASTER
       call Parallel_SumAll(Gsolv)
 
-      nwpw_born_energy = Gsolv
+c      write(*,*) "EE dielec=",dielec
+c      do ii=1,nion
+c         write(*,*) "EE ii,q,Gsolv=",ii,q(ii),Gsolv
+c      end do
+
+      nwpw_born_energy0 = Gsolv
       return
       end
 
+
+
+*     *******************************************
+*     *                                         *
+*     *            nwpw_born_fion               *
+*     *                                         *
+*     *******************************************
+      subroutine nwpw_born_fion(fion)
+      implicit none
+      real*8 fion(3,*) 
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** nwpw_born common blocks ****
+      logical born_on,born_relax
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,
+     >                       rtdb,born_on,born_relax
+
+*     **** external functions ****
+      integer  ion_rion_ptr,ion_nion_qm
+      external ion_rion_ptr,ion_nion_qm
+
+      integer nion,ftmp(2)
+
+*     *** push stack ftmp ***
+      nion = ion_nion_qm()
+      if (.not.BA_push_get(mt_dbl,3*nion,'ftmp',ftmp(2),ftmp(1)))
+     >   call errquit('nwpw_born_fion:push stack',0,MA_ERR)
+
+      call nwpw_born_fion0(nion,
+     >                     dbl_mb(ion_rion_ptr()),
+     >                     dbl_mb(bradii(1)),
+     >                     dbl_mb(qborn(1)),dielec,dbl_mb(ftmp(1)))
+
+      call DAXPY_OMP(3*nion,1.0d0,dbl_mb(ftmp(1)),1,fion,1)
+
+*     *** pop stack ftmp ***
+      if (.not.BA_pop_stack(ftmp(2)))
+     >   call errquit('nwpw_born_fion:pop stack',0,MA_ERR)
+
+      return
+      end
+
+      real*8 function nwpw_born_gsolv(screen,qi,qj,bi,bj,xx)
+      implicit none
+      real*8 screen,qi,qj,bi,bj,xx
+      real*8 C,f
+
+      C = dexp(-0.25d0*xx/(bi*bj))
+      f = dsqrt(xx + bi*bj*C)
+      nwpw_born_gsolv  = -0.5d0*screen*qi*qj/f
+      return
+      end
+
+      real*8 function nwpw_born_dgsolv(screen,qi,qj,bi,bj,xx)
+      implicit none
+      real*8 screen,qi,qj,bi,bj,xx
+      real*8 C,f,gsolv
+
+      C = dexp(-0.25d0*xx/(bi*bj))
+      f = dsqrt(xx + bi*bj*C)
+      gsolv  = -0.5d0*screen*qi*qj/f
+
+      nwpw_born_dgsolv = -0.5d0*gsolv*(1.0-0.25d0*C)/f**2
+      return
+      end
+
+      subroutine nwpw_born_fion0(nion,rion,bradii,q,dielec,fion)
+      implicit none
+      integer nion
+      real*8  rion(3,nion),bradii(nion),q(nion)
+      real*8  dielec
+      real*8  fion(3,nion)
+
+*     **** local variables ****
+      integer MASTER,taskid,np
+      parameter (MASTER=0)
+      integer ii,jj,itask
+      real*8  Gsolv,dGsolv,screen,C,f,dist2,dx,dy,dz
+
+      real*8   nwpw_born_dgsolv
+      external nwpw_born_dgsolv
+
+      call Parallel_np(np)
+      call Parallel_taskid(taskid)
+      
+      screen = (1.0d0 - 1.0d0/dielec)
+      call Parallel_shared_vector_zero(.true.,3*nion,fion)
+
+      itask = 0
+!$OMP MASTER
+      do ii=1,nion
+         do jj=1,nion
+            if (itask.eq.taskid) then
+               dx = rion(1,ii)-rion(1,jj)
+               dy = rion(2,ii)-rion(2,jj)
+               dz = rion(3,ii)-rion(3,jj)
+               dist2 = dx*dx + dy*dy + dz*dz
+
+               dGsolv = nwpw_born_dgsolv(screen,q(ii),q(jj),
+     >                                   bradii(ii),bradii(jj),
+     >                                   dist2)
+               fion(1,ii) = fion(1,ii) - 2.0d0*dGsolv*dx
+               fion(2,ii) = fion(2,ii) - 2.0d0*dGsolv*dy
+               fion(3,ii) = fion(3,ii) - 2.0d0*dGsolv*dz
+
+               fion(1,jj) = fion(1,jj) + 2.0d0*dGsolv*dx
+               fion(2,jj) = fion(2,jj) + 2.0d0*dGsolv*dy
+               fion(3,jj) = fion(3,jj) + 2.0d0*dGsolv*dz
+            end if
+            itask = mod(itask+1,np)
+         end do
+      end do
+!$OMP END MASTER
+      call Parallel_Vector_SumAll(3*nion,fion)
+
+      return
+      end 
+
+
+
+
+
+
 *     *******************************************
 *     *                                         *
 *     *            nwpw_born_dVdq               *
 *     *                                         *
 *     *******************************************
-      subroutine nwpw_born_dVdq(nion,rion,bradii,q,dielec,u)
+      subroutine  nwpw_born_dVdq(nion,q,u)
+      implicit none
+      integer nion
+      real*8 q(nion),u(nion)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** nwpw_born common blocks ****
+      logical born_on,born_relax
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,
+     >                       rtdb,born_on,born_relax
+
+      integer  ion_rion_ptr
+      external ion_rion_ptr
+
+      call nwpw_born_dVdq0(nion,
+     >                     dbl_mb(ion_rion_ptr()),
+     >                     dbl_mb(bradii(1)),
+     >                     q,dielec,u)
+      return
+      end
+
+      subroutine nwpw_born_dVdq0(nion,rion,bradii,q,dielec,u)
       implicit none
       integer nion
       real*8  rion(3,nion),bradii(nion),q(nion)
@@ -438,7 +687,7 @@ subroutine nwpw_born_dVdq(nion,rion,bradii,q,dielec,u)
       call Parallel_taskid(taskid)
 
 
-      !Gsolv = 0.0d0
+      Gsolv = 0.0d0
       screen = (1.0d0 - 1.0d0/dielec)
 
       call Parallel_shared_vector_zero(.true.,nion,u)
@@ -453,9 +702,9 @@ subroutine nwpw_born_dVdq(nion,rion,bradii,q,dielec,u)
      >                + (rion(3,ii)-rion(3,jj))**2)
                C = dexp(-0.25d0*dist2/(bradii(ii)*bradii(jj)))
                f = dsqrt(dist2 + bradii(ii)*bradii(jj)*C)
-               u(ii) = u(ii) - 0.5d0*screen*q(jj)/f
-               u(jj) = u(jj) - 0.5d0*screen*q(jj)/f
-               !Gsolv = Gsolv - 0.5d0*screen*q(ii)*q(jj)/f
+               u(ii) = u(ii) + 0.5d0*screen*q(jj)/f
+               u(jj) = u(jj) + 0.5d0*screen*q(ii)/f
+               Gsolv = Gsolv - 0.5d0*screen*q(ii)*q(jj)/f
             end if
             itask = mod(itask+1,np)
          end do
@@ -463,5 +712,125 @@ subroutine nwpw_born_dVdq(nion,rion,bradii,q,dielec,u)
 !$OMP END MASTER
       call Parallel_Vector_SumAll(nion,u)
 
+c      write(*,*) "             ","         dielec,Gsolv=",dielec,Gsolv
+c      do ii=1,nion
+c         write(*,*) "             ","         ii,q,u=",ii,q(ii),u(ii)
+c      end do
+
+      return
+      end
+
+*     *******************************************
+*     *                                         *
+*     *              nwpw_born_u_ptr            *
+*     *                                         *
+*     *******************************************
+      integer function nwpw_born_u_ptr()
+      implicit none
+
+*     **** nwpw_born common blocks ****
+      logical born_on,born_relax
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,
+     >                       rtdb,born_on,born_relax
+
+      nwpw_born_u_ptr = uborn(1)
+      return
+      end
+
+
+*     *******************************************
+*     *                                         *
+*     *              nwpw_born_q_ptr            *
+*     *                                         *
+*     *******************************************
+      integer function nwpw_born_q_ptr()
+      implicit none
+
+*     **** nwpw_born common blocks ****
+      logical born_on,born_relax
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,
+     >                       rtdb,born_on,born_relax
+
+      nwpw_born_q_ptr = qborn(1)
+      return
+      end
+
+
+
+*     *******************************************
+*     *                                         *
+*     *            nwpw_born_print              *
+*     *                                         *
+*     *******************************************
+      subroutine nwpw_born_print(iunit,egas,esol)
+      implicit none
+      integer iunit
+      real*8 egas,esol
+
+         write(iunit,911)
+         if (dabs(egas).gt.0.d0) then
+            write(iunit,912) egas
+            write(iunit,913) esol
+            write(iunit,914) (egas-esol),
+     >                       (egas-esol)*27.2116d0*23.06d0
+         else
+            write(iunit,915)
+            write(iunit,913) esol
+         endif
+
+c
+c    Standard cosmo output
+c
+ 911  format(
+     $/5x,' extended Born solvation results',/,
+     $5x, ' -------------------------------')
+ 912  format(5x,' gas phase energy                 : ',e19.10)
+ 913  format(5x,' sol phase energy                 : ',e19.10)
+ 914  format(5x,' (electrostatic) solvation energy : ',e19.10,
+     $     ' (',f8.3,' kcal/mol)'                       )
+ 915  format('      skipped: no gas phase energy')
+c
+c     Custom cosmo-smd output
+c
+ 819  format(
+     $/5x,' extended Born-SMD solvation results',/,
+     $5x,' -----------------------------------',/
+     $5x,' Reference for the SMD model:',/,
+     $5x,' Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.',
+     $' J. Phys. Chem. B 2009, 113, 6378',/)
+c 820  format(1x,
+c     $'            internal energy in gas <Psi(g)|H|Psi(g)> = ',
+c     $ f22.12)
+c 821  format(1x,
+c     $'        internal energy in solvent <Psi(s)|H|Psi(s)> = ',
+c     $ f22.12)
+c 822  format(1x,
+c     $'                              delta internal energy  = ',
+c     $ f22.12,' (',f8.2,' kcal/mol)')
+c 823  format(1x,
+c     $'  total free energy in solvent <Psi(s)|H+V/2|Psi(s)> = ',
+c     $ f22.12)
+c 824  format(1x,
+c     $'polarization energy contribution <Psi(s)|V/2|Psi(s)> = ',
+c     $ f22.12,' (',f8.2,' kcal/mol)')
+
+ 825  format(5x,
+     $' total free energy in solvent including G(SMD-CDS) : ',
+     $ e19.10)
+ 826  format(5x,
+     $' G(SMD-CDS) energy contribution                    : ',
+     $ e19.10,
+     $     ' (',f9.3,' kcal/mol)')
+ 827  format(5x,
+     $' 1 M fixed-concentration free energy of solvation  : ',
+     $ e19.10,' (',f9.3,' kcal/mol)'                       )
+
+
       return
       end
diff --git a/src/nwpw/nwpwlib/utilities/nwpw_born.F.bak b/src/nwpw/nwpwlib/utilities/nwpw_born.F.bak
new file mode 100644
index 00000000000..9986e02af12
--- /dev/null
+++ b/src/nwpw/nwpwlib/utilities/nwpw_born.F.bak
@@ -0,0 +1,865 @@
+
+*     *******************************************
+*     *                                         *
+*     *            nwpw_born_radius             *
+*     *                                         *
+*     *******************************************
+      real*8 function nwpw_born_radius(ii,nion,rion,vradii)
+      implicit none
+      integer ii,nion
+      real*8 rion(3,nion),vradii(nion)
+
+*     **** local variables ****
+      integer jj
+      real*8  dist,L,U,invL,invU,bornr1,delta
+  
+      bornr1 = 1.0d0/vradii(ii)
+      do jj=1,nion
+         dist = dsqrt( (rion(1,ii)-rion(1,jj))**2
+     >               + (rion(2,ii)-rion(2,jj))**2
+     >               + (rion(3,ii)-rion(3,jj))**2)
+         if (dist.gt.0.1d0) then
+            L=0.0d0
+            if ((dist+vradii(jj)).le.vradii(ii)) then
+               L = 1.0d0
+            else if (((dist-vradii(jj)).le.vradii(ii)).and.
+     >               (vradii(ii).le.(dist+vradii(jj)))) then
+               L = vradii(jj)
+            else if (vradii(ii).le.(dist-vradii(jj))) then
+               L = dist - vradii(jj)
+            end if
+
+            U=0.0d0
+            if ((dist+vradii(jj)).le.vradii(ii)) then
+               U = 1.0d0
+            else if (vradii(ii).lt.(dist+vradii(jj))) then
+               U = dist + vradii(jj)
+            end if
+
+            if ((U.gt.0.0d0).and.(L.gt.0.0d0)) then
+               invL = 1.0d0/L
+               invU = 1.0d0/U
+               delta = -0.5d0*( (invL - invU)
+     >                        + 0.25d0*dist*(invU**2 - invL**2)
+     >                        + 0.50d0/dist*dlog(L/U)
+     >                        + 0.25d0*vradii(jj)**2
+     >                          /dist*(invL**2 - invU**2) )
+               !if (delta.lt.0.0d0) bornr1 = bornr1 + delta
+               bornr1 = bornr1 + delta
+            end if
+         end if
+      end do
+      if (bornr1.lt.1.0d-2) bornr1 = 1.0d-2
+      nwpw_born_radius = 1.0d0/bornr1
+      return
+      end 
+
+
+*     *******************************************
+*     *                                         *
+*     *             nwpw_born_init              *
+*     *                                         *
+*     *******************************************
+      subroutine nwpw_born_init(rtdb0)
+      implicit none
+      integer rtdb0
+
+#include "bafdecls.fh"
+#include "util.fh"
+#include "stdio.fh"
+#include "btdb.fh"
+#include "errquit.fh"
+
+*     **** local variables ****
+      integer  MASTER
+      parameter(MASTER=0)
+      logical  omaster,oprint,value
+      integer  taskid
+      integer  nion,ii,jj,iat
+      real*8   rr
+
+      integer mxelm
+      parameter(mxelm = 102)
+      real*8 vdwr(mxelm)
+
+c      data vdwr /
+c     1   0.80,0.49,0.00,0.00,0.00,1.65,1.55,1.50,1.50,0.00,
+c     2   2.30,1.70,2.05,2.10,1.85,1.80,1.80,0.00,2.80,2.75,
+c     3   0.00,0.00,1.20,0.00,0.00,0.00,2.70,0.00,0.00,0.00,
+c     4   0.00,0.00,0.00,1.90,1.90,0.00,0.00,0.00,0.00,1.55,
+c     5   0.00,1.64,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,
+c     6   0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,
+c     7   0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,
+c     8   0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,
+c     9   0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,
+c     1   0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,0.00,1.65,
+c     2   0.00,0.00,0.00/
+
+
+c     radii for heavy elements: 1.17*1.9
+
+      data (vdwr(iat),iat=1,mxelm)
+     1 / 1.300,1.638,1.404,1.053,2.0475,2.00,
+     2   1.830,1.720,1.720,1.8018,1.755,1.638,
+     3   1.404,2.457,2.106,2.160,2.05,2.223,
+     4   2.223,2.223,2.223,2.223,2.223,2.223,
+     5   2.223,2.223,2.223,2.223,2.223,2.223,
+     6   2.223,2.223,2.223,2.223,2.160,2.223,
+     7   2.223,2.223,2.223,2.223,2.223,2.223,
+     8   2.223,2.223,2.223,2.223,2.223,2.223,
+     9   2.223,2.223,2.223,2.223,2.320,2.223,
+     1   2.223,2.223,2.223,2.223,2.223,2.223,
+     2   2.223,2.223,2.223,2.223,2.223,2.223,
+     3   2.223,2.223,2.223,2.223,2.223,2.223,
+     4   2.223,2.223,2.223,2.223,2.223,2.223,
+     5   2.223,2.223,2.223,2.223,2.223,2.223,
+     6   2.223,2.223,2.223,2.223,2.223,2.223,
+     7   2.223,2.223,2.223,2.223,2.223,2.223,
+     7   2.223,2.223,2.223,2.223,2.223,2.223/
+
+
+*     **** nwpw_born common blocks ****
+      logical born_on
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec,s_d,s_rho
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,s_d,s_rho,
+     >                       rtdb,born_on
+
+
+*     ***** external functions *****
+      logical  control_print
+      external control_print
+      integer  Parallel_threadid
+      external Parallel_threadid
+      integer  ion_nion,ion_rion_ptr,ion_katm
+      external ion_nion,ion_rion_ptr,ion_katm
+      real*8   ion_q,nwpw_born_radius
+      external ion_q,nwpw_born_radius
+      character*4 ion_atom
+      external    ion_atom
+
+c
+      call Parallel_taskid(taskid)
+      omaster =  (taskid.eq.MASTER).and.(Parallel_threadid().eq.MASTER)
+      oprint = omaster.and.control_print(print_medium)
+
+
+      if (.not.btdb_get(rtdb,'nwpw:born',mt_log,1,born_on)) 
+     >   born_on = .false.
+
+      if (born_on) then
+         if (.not.btdb_get(rtdb,'nwpw:born_dielec',mt_dbl,1,dielec)) 
+     >      dielec = 78.4d0
+
+         s_d = 0.5d0/0.529177d0
+         s_rho = 2.5d0/0.529177d0
+
+         nion  = ion_nion()
+         value = BA_alloc_get(mt_dbl,nion,'bradii',bradii(2),bradii(1))
+         value = value.and.
+     >           BA_alloc_get(mt_dbl,nion,'vradii',vradii(2),vradii(1))
+         value = value.and.
+     >           BA_alloc_get(mt_dbl,nion,'qborn',qborn(2),qborn(1))
+         value = value.and.
+     >           BA_alloc_get(mt_dbl,nion,'uborn',uborn(2),uborn(1))
+         if (.not.value) 
+     >     call errquit('nwpw_born_init:out of heap memory',0,MA_ERR)
+
+         if (.not.btdb_get(rtdb,'nwpw:born_vradii',mt_dbl,
+     >                            nion,dbl_mb(vradii(1)))) then
+            do ii=1,nion
+               dbl_mb(vradii(1)+ii-1) = vdwr(nint(ion_q(ii)))/0.529177d0
+            end do
+         end if
+         do ii=1,nion
+            rr = dbl_mb(vradii(1)+ii-1)
+            if (rr.lt.1.0d-3) rr = 1.17d0*1.90d0/0.529177d0
+            dbl_mb(vradii(1)+ii-1) = rr
+         end do
+
+         if (.not.btdb_get(rtdb,'nwpw:born_bradii',mt_dbl,
+     >                            nion,dbl_mb(bradii(1)))) then
+            do ii=1,nion
+               dbl_mb(bradii(1)+ii-1) = nwpw_born_radius(ii,nion,
+     >                                      dbl_mb(ion_rion_ptr()),
+     >                                      dbl_mb(vradii(1)))
+            end do
+         end if
+
+         if (oprint) then
+            write(luout,*)
+            write(luout,*) "extended Born solvation model:"
+            write(luout,'(5x,3A)') "G.D. Hawkins, C.R. Cramer, ",
+     >                     "D.G. Truhlar (1995) ",
+     >                     "Pairwise solute descreening of solute"
+            write(luout,'(5x,2A)') "  charge from a dielectric medium,",
+     >                    " Chem. Phys. Lett., vol. 246, pages 122-129."
+            write(luout,*)
+            write(luout,'(5x,A,F11.6)') "dielectric constant = ",dielec
+            write(luout,'(5x,A)') "generalized Born radii:"
+            do ii=1,nion
+               write(luout,101) ion_atom(ion_katm(ii)),ii,
+     >                          dbl_mb(bradii(1)+ii-1)*0.529177d0,
+     >                          dbl_mb(vradii(1)+ii-1)*0.529177d0
+            end do
+            write(luout,*)
+         end if
+
+      endif
+
+  101 format(7x,"- Born Radius ",A4," - a(",I4,") = ",F10.3,
+     >       " Angstroms (1.17*vdw radius=",F6.3," Angstroms)")
+         
+      return
+      end
+
+
+*     *******************************************
+*     *                                         *
+*     *             nwpw_born_end               *
+*     *                                         *
+*     *******************************************
+      subroutine nwpw_born_end()
+      implicit none
+      
+#include "bafdecls.fh"
+#include "btdb.fh"
+#include "errquit.fh"
+
+*     **** nwpw_born common blocks ****
+      logical born_on
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec,s_d,s_rho
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,s_d,s_rho,
+     >                       rtdb,born_on
+
+*     **** local variables ****
+      logical value
+      integer nion
+
+*     **** external functions ****
+      integer  ion_nion
+      external ion_nion
+
+c     *** Clean up born stuff, if necessary ***
+      if (born_on) then
+         nion = ion_nion()
+         value = btdb_put(rtdb,'nwpw:born_bradii',mt_dbl,
+     >                           nion,dbl_mb(bradii(1))) 
+         value = value.and.
+     >           btdb_put(rtdb,'nwpw:born_vradii',mt_dbl,
+     >                           nion,dbl_mb(vradii(1))) 
+         if (.not.value) 
+     >      call errquit('nwpw_born_end:writing radii',0,MA_ERR)
+
+         born_on = .false.
+         value = BA_free_heap(uborn(2))
+         value = value.and.BA_free_heap(qborn(2))
+         value = value.and.BA_free_heap(vradii(2))
+         value = value.and.BA_free_heap(bradii(2))
+         if (.not.value) 
+     >      call errquit('nwpw_born_end:heap memory',0,MA_ERR)
+      endif
+      return
+      end
+
+*     *******************************************
+*     *                                         *
+*     *              nwpw_born_on               *
+*     *                                         *
+*     *******************************************
+      logical function nwpw_born_on()
+      implicit none
+
+*     **** nwpw_born common blocks ****
+      logical born_on
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec,s_d,s_rho
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,s_d,s_rho,
+     >                       rtdb,born_on
+
+      nwpw_born_on = born_on
+      return
+      end
+
+*     *******************************************
+*     *                                         *
+*     *            nwpw_born_Qprint             *
+*     *                                         *
+*     *******************************************
+      subroutine nwpw_born_Qprint(nga,nion_qm,qgaus)
+      implicit none
+      integer nga,nion_qm
+      real*8 qgaus(nga,nion_qm)
+
+#include "bafdecls.fh"
+#include "util.fh"
+#include "stdio.fh"
+#include "errquit.fh"
+
+
+*     **** nwpw_born common blocks ****
+      logical born_on
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec,s_d,s_rho
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,s_d,s_rho,
+     >                       rtdb,born_on
+
+*     **** local variables ****
+      integer MASTER,taskid
+      parameter (MASTER=0)
+      logical oprint,omaster
+      integer ii,nion,j,indx
+      real*8  Gsolv,sum
+
+*     **** external functions ****
+      character*4 ion_atom
+      external    ion_atom
+      integer     ion_nion,ion_katm,ion_rion_ptr
+      external    ion_nion,ion_katm,ion_rion_ptr
+      integer     ion_katm_qm
+      external    ion_katm_qm
+      real*8      nwpw_born_energy0,psp_zv
+      external    nwpw_born_energy0,psp_zv
+      integer     Parallel_threadid
+      external    Parallel_threadid
+      logical     control_print
+      external    control_print
+
+      call Parallel_taskid(taskid)
+      omaster =  (taskid.eq.MASTER).and.(Parallel_threadid().eq.MASTER)
+      oprint = omaster.and.control_print(print_medium)
+
+      if (born_on) then
+         nion  = ion_nion()
+         do ii=1,nion_qm
+            sum = 0.0d0
+            do j=1,nga
+              sum = sum + qgaus(j,ii)
+            end do
+            dbl_mb(qborn(1)+ii-1) = psp_zv(ion_katm_qm(ii))-sum
+         end do
+         do ii=nion_qm+1,nion
+            dbl_mb(qborn(1)+ii-1) = psp_zv(ion_katm(ii))
+         end do
+
+         Gsolv = nwpw_born_energy0(nion,
+     >                            dbl_mb(ion_rion_ptr()),
+     >                            dbl_mb(bradii(1)),
+     >                            dbl_mb(qborn(1)),dielec,s_d,s_rho)
+         if (oprint) then
+            write(luout,*)
+            write(luout,*) "Generalized Born Solvation"
+            write(luout,*) "--------------------------"
+            write(luout,*) " - Radii defined by G.D. Hawkins,",
+     >                     " C.R. Cramer, D.G. Truhlar (1995) ",
+     >                     "Pairwise" 
+            write(luout,*) "   solute descreening of solute ",
+     >                     "charge from a dielectric medium, ",
+     >                     "Chem. Phys. Lett.,"
+            write(luout,*) "   vol. 246, pages 122-129."
+            write(luout,*)
+            write(luout,'(2x,A,F8.2)') "Dielectric constant -eps- = ",
+     >                              dielec
+            write(luout,*)
+            do ii=1,nion
+               write(luout,101) ion_atom(ion_katm(ii)),ii,
+     >                          dbl_mb(bradii(1)+ii-1)*0.529177d0,
+     >                          dbl_mb(vradii(1)+ii-1)*0.529177d0,
+     >                          dbl_mb(qborn(1)+ii-1)
+            end do
+            write(luout,*)
+            write(luout,102) Gsolv,Gsolv*27.2116d0*23.06d0
+            write(luout,*)
+         end if
+
+      end if
+
+  101 format(2x,"Generalized Born radius ",A4," - a(",I1,") = ",F8.3,
+     >       " Angstroms (1.17*vdw radius=",F8.3,
+     >       ") - atom charge = ",F8.3)
+  102 format(2x,"Gsolvation(Born) = ",E14.6," (",F8.3," kcal/mol)")
+      return
+      end
+
+*     *******************************************
+*     *                                         *
+*     *            nwpw_born_screen             *
+*     *                                         *
+*     *******************************************
+      real*8 function nwpw_born_screen()
+      implicit none
+
+*     **** nwpw_born common blocks ****
+      logical born_on
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec,s_d,s_rho
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,s_d,s_rho,
+     >                       rtdb,born_on
+
+      nwpw_born_screen = (1.0d0 - 1.0d0/dielec)
+      return
+      end
+
+
+*     *******************************************
+*     *                                         *
+*     *            nwpw_born_energy             *
+*     *                                         *
+*     *******************************************
+      real*8 function nwpw_born_energy()
+      implicit none
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** nwpw_born common blocks ****
+      logical born_on
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec,s_d,s_rho
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,s_d,s_rho,
+     >                       rtdb,born_on
+
+*     **** external functions ****
+      integer  ion_rion_ptr,ion_nion_qm
+      external ion_rion_ptr,ion_nion_qm
+      real*8   nwpw_born_energy0
+      external nwpw_born_energy0
+
+      nwpw_born_energy = nwpw_born_energy0(ion_nion_qm(),
+     >                            dbl_mb(ion_rion_ptr()),
+     >                            dbl_mb(bradii(1)),
+     >                            dbl_mb(qborn(1)),dielec,s_d,s_rho)
+      return
+      end
+
+      real*8 function nwpw_born_energy0(nion,rion,bradii,q,dielec,
+     >                                  s_d,s_rho)
+      implicit none
+      integer nion
+      real*8  rion(3,nion),bradii(nion),q(nion)
+      real*8  dielec,s_d,s_rho
+
+*     **** local variables ****
+      integer MASTER,taskid,np
+      parameter (MASTER=0)
+      integer ii,jj,itask
+      real*8  Gsolv,screen,C,f,dist2,epsilon,r
+
+      call Parallel_np(np)
+      call Parallel_taskid(taskid)
+
+
+      Gsolv = 0.0d0
+      screen = (1.0d0 - 1.0d0/dielec)
+      
+      itask = 0
+!$OMP MASTER
+      do ii=1,nion
+         do jj=1,nion
+            if (itask.eq.taskid) then
+               dist2 = ((rion(1,ii)-rion(1,jj))**2
+     >                + (rion(2,ii)-rion(2,jj))**2
+     >                + (rion(3,ii)-rion(3,jj))**2)
+
+*              **** define dielectric switching function ****
+                  r = dsqrt(dist2)
+                  if (r.le.s_d) then
+                     epsilon  = 0.0d0
+                  else if (r.lt.(s_d+s_rho)) then
+                     epsilon = 1.0d0-(1.0d0-(r-s_d)**2/s_rho**2)**2
+                  else
+                     epsilon  = 1.0d0
+                  end if
+
+               C = dexp(-0.25d0*dist2/(bradii(ii)*bradii(jj)))
+               f = dsqrt(dist2 + bradii(ii)*bradii(jj)*C)
+               Gsolv = Gsolv - 0.5d0*screen*epsilon*q(ii)*q(jj)/f
+            end if
+            itask = mod(itask+1,np)
+         end do
+      end do
+!$OMP END MASTER
+      call Parallel_SumAll(Gsolv)
+
+c      write(*,*) "EE dielec=",dielec
+c      do ii=1,nion
+c         write(*,*) "EE ii,q,Gsolv=",ii,q(ii),Gsolv
+c      end do
+
+      nwpw_born_energy0 = Gsolv
+      return
+      end
+
+
+
+*     *******************************************
+*     *                                         *
+*     *            nwpw_born_fion               *
+*     *                                         *
+*     *******************************************
+      subroutine nwpw_born_fion(fion)
+      implicit none
+      real*8 fion(3,*) 
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** nwpw_born common blocks ****
+      logical born_on
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec,s_d,s_rho
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,s_d,s_rho,
+     >                       rtdb,born_on
+
+*     **** external functions ****
+      integer  ion_rion_ptr,ion_nion_qm
+      external ion_rion_ptr,ion_nion_qm
+
+      integer nion,ftmp(2)
+
+*     *** push stack ftmp ***
+      nion = ion_nion_qm()
+      if (.not.BA_push_get(mt_dbl,3*nion,'ftmp',ftmp(2),ftmp(1)))
+     >   call errquit('nwpw_born_fion:push stack',0,MA_ERR)
+
+      call nwpw_born_fion0(nion,
+     >                     dbl_mb(ion_rion_ptr()),
+     >                     dbl_mb(bradii(1)),
+     >                     dbl_mb(qborn(1)),dielec,s_d,s_rho,
+     >                     dbl_mb(ftmp(1)))
+
+      call DAXPY_OMP(3*nion,1.0d0,dbl_mb(ftmp(1)),1,fion,1)
+
+*     *** pop stack ftmp ***
+      if (.not.BA_pop_stack(ftmp(2)))
+     >   call errquit('nwpw_born_fion:pop stack',0,MA_ERR)
+
+      return
+      end
+
+      real*8 function nwpw_born_gsolv(screen,s_d,s_rho,qi,qj,bi,bj,xx,
+     >                                sameij)
+      implicit none
+      real*8 screen,s_d,s_rho,qi,qj,bi,bj,xx
+      real*8 C,f,epsilon,r
+      logical sameij
+
+*     **** define dielectric switching function ****
+         r = dsqrt(xx)
+         if (r.le.s_d) then
+            epsilon  = 0.0d0
+         else if (r.lt.(s_d+s_rho)) then
+            epsilon = 1.0d0-(1.0d0-(r-s_d)**2/s_rho**2)**2
+         else
+            epsilon  = 1.0d0
+         end if
+ 
+      C = dexp(-0.25d0*xx/(bi*bj))
+      f = dsqrt(xx + bi*bj*C)
+      nwpw_born_gsolv  = -0.5d0*screen*epsilon*qi*qj/f
+      return
+      end
+
+      real*8 function nwpw_born_dgsolv(screen,s_d,s_rho,qi,qj,bi,bj,xx,
+     >                                 sameij)
+      implicit none
+      real*8 screen,s_d,s_rho,qi,qj,bi,bj,xx
+      real*8 C,f,gsolv,epsilon,depsilon,r
+      logical sameij
+
+*     **** define dielectric switching function ****
+         r = dsqrt(xx)
+         if (r.le.s_d) then
+            epsilon  = 0.0d0
+            depsilon = 0.0d0
+         else if (r.lt.(s_d+s_rho)) then
+            epsilon = 1.0d0-(1.0d0-(r-s_d)**2/s_rho**2)**2
+            depsilon = 4.0d0*((r-s_d)/s_rho**2)
+     >                      *(1.0d0-(r-s_d)**2/s_rho**2)
+         else
+            epsilon  = 1.0d0
+            depsilon = 0.0d0
+         end if
+
+      C = dexp(-0.25d0*xx/(bi*bj))
+      f = dsqrt(xx + bi*bj*C)
+      gsolv  = -0.5d0*screen*qi*qj/f
+
+      nwpw_born_dgsolv = -0.5d0*epsilon*gsolv*(1.0-0.25d0*C)/f**2
+     >                 + depsilon*gsolv
+      return
+      end
+
+
+      subroutine nwpw_born_fion0(nion,rion,bradii,q,dielec,s_d,s_rho,
+     >                           fion)
+      implicit none
+      integer nion
+      real*8  rion(3,nion),bradii(nion),q(nion)
+      real*8  dielec,s_d,s_rho
+      real*8  fion(3,nion)
+
+*     **** local variables ****
+      integer MASTER,taskid,np
+      parameter (MASTER=0)
+      integer ii,jj,itask
+      real*8  Gsolv,dGsolv,screen,C,f,dist2,dx,dy,dz
+
+      real*8   nwpw_born_dgsolv
+      external nwpw_born_dgsolv
+
+      call Parallel_np(np)
+      call Parallel_taskid(taskid)
+      
+      screen = (1.0d0 - 1.0d0/dielec)
+      call Parallel_shared_vector_zero(.true.,3*nion,fion)
+
+      itask = 0
+!$OMP MASTER
+      do ii=1,nion
+         do jj=1,nion
+            if (itask.eq.taskid) then
+               dx = rion(1,ii)-rion(1,jj)
+               dy = rion(2,ii)-rion(2,jj)
+               dz = rion(3,ii)-rion(3,jj)
+               dist2 = dx*dx + dy*dy + dz*dz
+
+               dGsolv = nwpw_born_dgsolv(screen,s_d,s_rho,q(ii),q(jj),
+     >                                   bradii(ii),bradii(jj),
+     >                                   dist2,(ii.eq.jj))
+               fion(1,ii) = fion(1,ii) - 2.0d0*dGsolv*dx
+               fion(2,ii) = fion(2,ii) - 2.0d0*dGsolv*dy
+               fion(3,ii) = fion(3,ii) - 2.0d0*dGsolv*dz
+
+               fion(1,jj) = fion(1,jj) + 2.0d0*dGsolv*dx
+               fion(2,jj) = fion(2,jj) + 2.0d0*dGsolv*dy
+               fion(3,jj) = fion(3,jj) + 2.0d0*dGsolv*dz
+            end if
+            itask = mod(itask+1,np)
+         end do
+      end do
+!$OMP END MASTER
+      call Parallel_Vector_SumAll(3*nion,fion)
+
+      return
+      end 
+
+
+
+
+
+
+*     *******************************************
+*     *                                         *
+*     *            nwpw_born_dVdq               *
+*     *                                         *
+*     *******************************************
+      subroutine  nwpw_born_dVdq(nion,q,u)
+      implicit none
+      integer nion
+      real*8 q(nion),u(nion)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** nwpw_born common blocks ****
+      logical born_on
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec,s_d,s_rho
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,s_d,s_rho,
+     >                       rtdb,born_on
+
+      integer  ion_rion_ptr
+      external ion_rion_ptr
+
+      call nwpw_born_dVdq0(nion,
+     >                     dbl_mb(ion_rion_ptr()),
+     >                     dbl_mb(bradii(1)),
+     >                     q,dielec,s_d,s_rho,u)
+      return
+      end
+
+      subroutine nwpw_born_dVdq0(nion,rion,bradii,q,dielec,s_d,s_rho,u)
+      implicit none
+      integer nion
+      real*8  rion(3,nion),bradii(nion),q(nion)
+      real*8  dielec,s_d,s_rho
+      real*8  u(nion)
+
+*     **** local variables ****
+      integer MASTER,taskid,np
+      parameter (MASTER=0)
+      integer ii,jj,itask
+      real*8  Gsolv,screen,C,f,dist2,epsilon,r
+
+      call Parallel_np(np)
+      call Parallel_taskid(taskid)
+
+
+      Gsolv = 0.0d0
+      screen = (1.0d0 - 1.0d0/dielec)
+
+      call Parallel_shared_vector_zero(.true.,nion,u)
+
+      itask = 0
+!$OMP MASTER
+      do ii=1,nion
+         do jj=1,nion
+            if (itask.eq.taskid) then
+               dist2 = ((rion(1,ii)-rion(1,jj))**2
+     >                + (rion(2,ii)-rion(2,jj))**2
+     >                + (rion(3,ii)-rion(3,jj))**2)
+
+*              **** define dielectric switching function ****
+                  r = dsqrt(dist2)
+                  if (r.le.s_d) then
+                    epsilon  = 0.0d0
+                  else if (r.lt.(s_d+s_rho)) then
+                    epsilon = 1.0d0-(1.0d0-(r-s_d)**2/s_rho**2)**2
+                  else
+                    epsilon  = 1.0d0
+                  end if
+
+               C = dexp(-0.25d0*dist2/(bradii(ii)*bradii(jj)))
+               f = dsqrt(dist2 + bradii(ii)*bradii(jj)*C)
+               u(ii) = u(ii) + 0.5d0*screen*epsilon*q(jj)/f
+               u(jj) = u(jj) + 0.5d0*screen*epsilon*q(ii)/f
+               Gsolv = Gsolv - 0.5d0*screen*epsilon*q(ii)*q(jj)/f
+            end if
+            itask = mod(itask+1,np)
+         end do
+      end do
+!$OMP END MASTER
+      call Parallel_Vector_SumAll(nion,u)
+
+c      write(*,*) "             ","         dielec,Gsolv=",dielec,Gsolv
+c      do ii=1,nion
+c         write(*,*) "             ","         ii,q,u=",ii,q(ii),u(ii)
+c      end do
+
+      return
+      end
+
+*     *******************************************
+*     *                                         *
+*     *              nwpw_born_u_ptr            *
+*     *                                         *
+*     *******************************************
+      integer function nwpw_born_u_ptr()
+      implicit none
+
+*     **** nwpw_born common blocks ****
+      logical born_on
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec,s_d,s_rho
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,s_d,s_rho,
+     >                       rtdb,born_on
+
+      nwpw_born_u_ptr = uborn(1)
+      return
+      end
+
+
+*     *******************************************
+*     *                                         *
+*     *              nwpw_born_q_ptr            *
+*     *                                         *
+*     *******************************************
+      integer function nwpw_born_q_ptr()
+      implicit none
+
+*     **** nwpw_born common blocks ****
+      logical born_on
+      integer uborn(2),qborn(2)
+      integer bradii(2),vradii(2),rtdb
+      real*8  dielec,s_d,s_rho
+      common /nwpw_born_blk/ uborn,qborn,bradii,vradii,dielec,s_d,s_rho,
+     >                       rtdb,born_on
+
+      nwpw_born_q_ptr = qborn(1)
+      return
+      end
+
+
+
+*     *******************************************
+*     *                                         *
+*     *            nwpw_born_print              *
+*     *                                         *
+*     *******************************************
+      subroutine nwpw_born_print(iunit,egas,esol)
+      implicit none
+      integer iunit
+      real*8 egas,esol
+
+         write(iunit,911)
+         if (dabs(egas).gt.0.d0) then
+            write(iunit,912) egas
+            write(iunit,913) esol
+            write(iunit,914) (egas-esol),
+     >                       (egas-esol)*27.2116d0*23.06d0
+         else
+            write(iunit,915)
+            write(iunit,913) esol
+         endif
+
+c
+c    Standard cosmo output
+c
+ 911  format(
+     $/5x,' extended Born solvation results',/,
+     $5x, ' -------------------------------')
+ 912  format(5x,' gas phase energy                 : ',e19.10)
+ 913  format(5x,' sol phase energy                 : ',e19.10)
+ 914  format(5x,' (electrostatic) solvation energy : ',e19.10,
+     $     ' (',f8.3,' kcal/mol)'                       )
+ 915  format('      skipped: no gas phase energy')
+c
+c     Custom cosmo-smd output
+c
+ 819  format(
+     $/5x,' extended Born-SMD solvation results',/,
+     $5x,' -----------------------------------',/
+     $5x,' Reference for the SMD model:',/,
+     $5x,' Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.',
+     $' J. Phys. Chem. B 2009, 113, 6378',/)
+c 820  format(1x,
+c     $'            internal energy in gas <Psi(g)|H|Psi(g)> = ',
+c     $ f22.12)
+c 821  format(1x,
+c     $'        internal energy in solvent <Psi(s)|H|Psi(s)> = ',
+c     $ f22.12)
+c 822  format(1x,
+c     $'                              delta internal energy  = ',
+c     $ f22.12,' (',f8.2,' kcal/mol)')
+c 823  format(1x,
+c     $'  total free energy in solvent <Psi(s)|H+V/2|Psi(s)> = ',
+c     $ f22.12)
+c 824  format(1x,
+c     $'polarization energy contribution <Psi(s)|V/2|Psi(s)> = ',
+c     $ f22.12,' (',f8.2,' kcal/mol)')
+
+ 825  format(5x,
+     $' total free energy in solvent including G(SMD-CDS) : ',
+     $ e19.10)
+ 826  format(5x,
+     $' G(SMD-CDS) energy contribution                    : ',
+     $ e19.10,
+     $     ' (',f9.3,' kcal/mol)')
+ 827  format(5x,
+     $' 1 M fixed-concentration free energy of solvation  : ',
+     $ e19.10,' (',f9.3,' kcal/mol)'                       )
+
+
+      return
+      end
diff --git a/src/nwpw/nwpwlib/utilities/nwpw_cdft.F b/src/nwpw/nwpwlib/utilities/nwpw_cdft.F
index 59809fa5d64..2e7582dfaaf 100644
--- a/src/nwpw/nwpwlib/utilities/nwpw_cdft.F
+++ b/src/nwpw/nwpwlib/utilities/nwpw_cdft.F
@@ -91,7 +91,7 @@ subroutine nwpw_cdft_init(rtdb0)
 
       endif
 
-  101 format(1x,"CDFT Potential ",A4," - u(",I1,") = ",F14.9,
+  101 format(1x,"CDFT Potential ",A4," - u(",I3,") = ",F14.9,
      >       " Hartree")
          
       return
diff --git a/src/nwpw/nwpwlib/utilities/psi_filefind.F b/src/nwpw/nwpwlib/utilities/psi_filefind.F
index 4bf9aa6d37b..76a90eb2c81 100644
--- a/src/nwpw/nwpwlib/utilities/psi_filefind.F
+++ b/src/nwpw/nwpwlib/utilities/psi_filefind.F
@@ -103,3 +103,54 @@ logical function epsi_filefind()
       return
       end
 
+
+
+*     ***********************************
+*     *                                 *
+*     *         qpsi_filefind           *
+*     *                                 *
+*     ***********************************
+
+      logical function qpsi_filefind()
+      implicit none
+
+#include "tcgmsg.fh"
+#include "msgtypesf.h"
+
+*     *** local variables ***
+      integer MASTER,taskid
+      parameter(MASTER=0)
+
+      logical found
+      integer idum,msglen
+      character*50 filename
+      character*255 full_filename
+
+*     **** external functions ****
+      character*50 control_input_qpsi
+      external     control_input_qpsi
+
+
+      call Parallel_taskid(taskid)
+      if (taskid.eq.MASTER) then
+         filename = control_input_qpsi()
+         call util_file_name_noprefix(filename,.false.,
+     >                             .false.,
+     >                       full_filename)
+         inquire(file=full_filename,exist=found)
+
+         idum = 0
+         if (found) idum = 1
+      end if
+      msglen = 1
+      call BRDCST(9+MSGINT,idum,mitob(msglen),MASTER)
+
+      if (idum.eq.1) then
+         found = .true.
+      else
+         found = .false.
+      end if
+
+      qpsi_filefind = found
+      return
+      end
diff --git a/src/nwpw/pspw/analysis/APC/pspw_APC.F b/src/nwpw/pspw/analysis/APC/pspw_APC.F
index c74692a91ef..3786e491a66 100644
--- a/src/nwpw/pspw/analysis/APC/pspw_APC.F
+++ b/src/nwpw/pspw/analysis/APC/pspw_APC.F
@@ -2,7 +2,6 @@
 c $Id$
 c
 
-
 ********************************************************************
 *
 *	pspw_APC module: used to generate derived atomic point charges
@@ -58,6 +57,7 @@ subroutine pspw_init_APC(rtdb)
      >          nwpw_cosmo2_on().or.
      >          nwpw_cdft_on()
 
+
 *     **** read in nga from rtdb ***
       value = btdb_get(rtdb,'nwpw_APC:nga',mt_int,1,nga)
 
@@ -77,11 +77,11 @@ subroutine pspw_init_APC(rtdb)
       call Pack_npack(0,npack0)
 
 *     **** Allocate memory needed for pspw_APC ****
-      value = BA_alloc_get(mt_dbl,ngs*ngs,'AAPC',A(2),A(1))
+      value = BA_alloc_get(mt_dbl,4*ngs*ngs,'AAPC',A(2),A(1))
       value = value.and.
      >          BA_alloc_get(mt_dbl,ngs*ngs,'AmAPC',Am(2),Am(1))
       value = value.and.
-     >          BA_alloc_get(mt_dbl,ngs,'bAPC',b(2),b(1))
+     >          BA_alloc_get(mt_dbl,4*ngs,'bAPC',b(2),b(1))
       value = value.and.
      >          BA_alloc_get(mt_dbl,ngs,'qAPC',q(2),q(1))
       value = value.and.
@@ -92,6 +92,7 @@ subroutine pspw_init_APC(rtdb)
      >          BA_alloc_get(mt_dbl,npack0*nga,'gausAPC',
      >                       gaus(2),gaus(1))
 
+
 *     **** EXIT IF OUT OF MEMORY ****
       if (.not. value)
      >   call errquit('pspw_init_APC:out of heap memory',0, MA_ERR)
@@ -244,10 +245,11 @@ subroutine pspw_gen_db_APC_d(ispin,ne,dng,nion,dbdR)
 *     *		pspw_gen_APC		*
 *     *					*
 *     ***********************************
-      subroutine pspw_gen_APC(ispin,ne,dng)
+      subroutine pspw_gen_APC(ispin,ne,dng,move)
       implicit none
       integer ispin,ne(2)
       complex*16 dng(*)
+      logical move
 
 #include "bafdecls.fh"
 #include "errquit.fh"
@@ -262,8 +264,8 @@ subroutine pspw_gen_APC(ispin,ne,dng)
       integer nfft3d,npack0
       real*8 omega,N,sum,sum1
 
-c      integer G(3)
-      integer exi(2),exj(2)
+      integer G(3)
+      integer exi(2),exj(2),xtmp(2)
       integer gaus_i(2),gaus_j(2),ipiv(2)
       integer AAA(2),work(2),lwork,rank,info
 
@@ -284,9 +286,11 @@ subroutine pspw_gen_APC(ispin,ne,dng)
          call D3dB_nfft3d(1,nfft3d)
          call Pack_npack(0,npack0)
 
-c         G(1)  = Pack_G_indx(0,1)
-c         G(2)  = Pack_G_indx(0,2)
-c         G(3)  = Pack_G_indx(0,3)
+         if (move) then
+            G(1) = Pack_G_indx(0,1)
+            G(2) = Pack_G_indx(0,2)
+            G(3) = Pack_G_indx(0,3)
+         end if
 
 *         **** get memory from stack ****
          value = BA_push_get(mt_dcpl,nfft3d,'ttexi',exi(2),exi(1))
@@ -298,6 +302,13 @@ subroutine pspw_gen_APC(ispin,ne,dng)
          value = value.and.
      >           BA_push_get(mt_dcpl,npack0,'ghaus_j2',
      >                                       gaus_j(2),gaus_j(1))
+
+         if (move) then
+            value = value.and.
+     >              BA_push_get(mt_dbl,npack0,'xtmp',
+     >                          xtmp(2),xtmp(1))
+         end if
+
          if (.not. value) call errquit('out of stack memory',0, MA_ERR)
 
 
@@ -334,25 +345,37 @@ subroutine pspw_gen_APC(ispin,ne,dng)
 !$OMP MASTER
                !dbl_mb(b(1)+i-1) = sum*omega
                dbl_mb(b(1)+i-1) = e1*omega
+               !write(*,*) "i,b =",i,e1*omega
 !$OMP END MASTER
 
+               if (move) then
+                  call Pack_cct_iconjgMulb(0,
+     >                            dng,
+     >                            dcpl_mb(gaus_i(1)),
+     >                            dbl_mb(xtmp(1)))
+                  call Pack_tt_dot(0,dbl_mb(G(1)),
+     >                           dbl_mb(xtmp(1)),
+     >                           dbl_mb(b(1)+ngs+(i-1)))
+                  call Pack_tt_dot(0,dbl_mb(G(2)),
+     >                           dbl_mb(xtmp(1)),
+     >                           dbl_mb(b(1)+2*ngs+(i-1)))
+                  call Pack_tt_dot(0,dbl_mb(G(3)),
+     >                           dbl_mb(xtmp(1)),
+     >                           dbl_mb(b(1)+3*ngs+(i-1)))
+!$OMP MASTER
+                  dbl_mb(b(1)+ngs+(i-1)) =
+     >            dbl_mb(b(1)+ngs+(i-1))*omega
+                  dbl_mb(b(1)+2*ngs+(i-1)) =
+     >            dbl_mb(b(1)+2*ngs+(i-1))*omega
+                  dbl_mb(b(1)+3*ngs+(i-1)) =
+     >            dbl_mb(b(1)+3*ngs+(i-1))*omega
+c                write(*,*) "i,b,db=",i,dbl_mb(b(1)+i-1),
+c     >                                 dbl_mb(b(1)+ngs+(i-1)),
+c     >                                 dbl_mb(b(1)+2*ngs+(i-1)),
+c     >                                 dbl_mb(b(1)+3*ngs+(i-1)) 
+!$OMP END MASTER
+               end if
 
-c               call Pack_cct_iconjgMulb(0,
-c     >                            dng,
-c     >                            dcpl_mb(gaus_i(1)),
-c     >                            dbl_mb(xtmp(1)))
-c               call Pack_t_dscal1(0,omega,dbl_mb(xtmp(1)))
-c
-c               call Pack_tt_dot(0,dbl_mb(G(1)),
-c     >                           dbl_mb(xtmp(1)),
-c     >                           dbl_mb(dbdR(1)+3*(i-1)))
-c               call Pack_tt_dot(0,dbl_mb(G(2)),
-c     >                           dbl_mb(xtmp(1)),
-c     >                           dbl_mb(dbdR(1)+3*(i-1)+1))
-c               call Pack_tt_dot(0,
-c     >                           dbl_mb(G(3)),
-c     >                           dbl_mb(xtmp(1)),
-c     >                           dbl_mb(dbdR(1)+3*(i-1)+2))
             end do
           end do
 
@@ -403,12 +426,73 @@ subroutine pspw_gen_APC(ispin,ne,dng)
                     !dbl_mb(A(1)+indxt) = sum
                     dbl_mb(A(1)+indx)  = e1*omega
                     dbl_mb(A(1)+indxt) = e1*omega
+               !write(*,*) "i,j,Aij =",i,j,e1*omega
+!$OMP END MASTER
+
+                    if (move) then
+                       call Pack_cct_iconjgMulb(0,
+     >                            dcpl_mb(gaus_i(1)),
+     >                            dcpl_mb(gaus_j(1)),
+     >                            dbl_mb(xtmp(1)))
+                       call Pack_tt_dot(0,dbl_mb(G(1)),
+     >                            dbl_mb(xtmp(1)),
+     >                            dbl_mb(A(1)+ngs*ngs+indx))
+                       call Pack_tt_dot(0,dbl_mb(G(2)),
+     >                            dbl_mb(xtmp(1)),
+     >                            dbl_mb(A(1)+2*ngs*ngs+indx))
+                       call Pack_tt_dot(0,dbl_mb(G(3)),
+     >                            dbl_mb(xtmp(1)),
+     >                            dbl_mb(A(1)+3*ngs*ngs+indx))
+
+                       call Pack_cct_iconjgMulb(0,
+     >                            dcpl_mb(gaus_i(1)),
+     >                            dcpl_mb(gaus_j(1)),
+     >                            dbl_mb(xtmp(1)))
+                       call Pack_tt_dot(0,dbl_mb(G(1)),
+     >                            dbl_mb(xtmp(1)),e1)
+                       e1 = e1*omega
+                       call Pack_cct_iconjgMulb(0,
+     >                            dcpl_mb(gaus_j(1)),
+     >                            dcpl_mb(gaus_i(1)),
+     >                            dbl_mb(xtmp(1)))
+                       call Pack_tt_dot(0,dbl_mb(G(1)),
+     >                            dbl_mb(xtmp(1)),e2)
+                       e2 = e2*omega
+!$OMP MASTER
+                       dbl_mb(A(1)+ngs*ngs+indx) =
+     >                 dbl_mb(A(1)+ngs*ngs+indx)*omega
+                       dbl_mb(A(1)+2*ngs*ngs+indx) =
+     >                 dbl_mb(A(1)+2*ngs*ngs+indx)*omega
+                       dbl_mb(A(1)+3*ngs*ngs+indx) =
+     >                 dbl_mb(A(1)+3*ngs*ngs+indx)*omega
+                
+                       if (indx.ne.indxt) then
+                          dbl_mb(A(1)+ngs*ngs+indxt) =
+     >                   -dbl_mb(A(1)+ngs*ngs+indx)
+                          dbl_mb(A(1)+2*ngs*ngs+indxt) =
+     >                   -dbl_mb(A(1)+2*ngs*ngs+indx)
+                          dbl_mb(A(1)+3*ngs*ngs+indxt) =
+     >                   -dbl_mb(A(1)+3*ngs*ngs+indx)
+                       end if
+               
+c                write(*,*) "i,j,dA=",i,j,indx,indxt,e1,e2,
+c     >                     dbl_mb(A(1)+ngs*ngs+indxt),
+c     >                     dbl_mb(A(1)+ngs*ngs+indx),
+c     >                     dbl_mb(A(1)+2*ngs*ngs+indx),
+c     >                     dbl_mb(A(1)+3*ngs*ngs+indx) 
 !$OMP END MASTER
+
+                    end if
+
                end do
              end do
            end do
          end do
-         value = BA_pop_stack(gaus_j(2))
+         value = .true.
+         if (move) then
+            value = value.and.BA_pop_stack(xtmp(2))
+         end if
+         value = value.and.BA_pop_stack(gaus_j(2))
          value = value.and.BA_pop_stack(gaus_i(2))
          value = value.and.BA_pop_stack(exj(2))
          value = value.and.BA_pop_stack(exi(2))
@@ -474,6 +558,7 @@ subroutine pspw_gen_APC(ispin,ne,dng)
               sum1 = sum1 + dbl_mb(Am(1)+indx)
            end do
            end do
+           !write(*,*) "sum,sum1,N=",sum,sum1,N
            sum = (sum-N)/sum1
    
            do i=1,ngs
@@ -488,9 +573,12 @@ subroutine pspw_gen_APC(ispin,ne,dng)
 !$OMP END MASTER
            end do
          end if
+
 *        **** synchronization ****
-         call D3dB_Vector_SumAll(ngs,dbl_mb(q(1)))
-         call D3dB_Vector_SumAll(ngs*ngs,dbl_mb(Am(1)))
+         !call D3dB_Vector_SumAll(ngs,dbl_mb(q(1)))
+         !call D3dB_Vector_SumAll(ngs*ngs,dbl_mb(Am(1)))
+         call Parallel_Vector_SumAll(ngs,dbl_mb(q(1)))
+         call Parallel_Vector_SumAll(ngs*ngs,dbl_mb(Am(1)))
 
       end if
 !$OMP BARRIER
@@ -503,10 +591,11 @@ subroutine pspw_gen_APC(ispin,ne,dng)
 *     *		pspw_dngen_APC		*
 *     *					*
 *     ***********************************
-      subroutine pspw_dngen_APC(ispin,ne,dn)
+      subroutine pspw_dngen_APC(ispin,ne,dn,move)
       implicit none
       integer ispin,ne(2)
       real*8 dn(*)
+      logical move
 
 #include "bafdecls.fh"
 #include "errquit.fh"
@@ -549,7 +638,7 @@ subroutine pspw_dngen_APC(ispin,ne,dn)
      &       MA_ERR)
 
 *     **** generate APC *****
-      call pspw_gen_APC(ispin,ne,dcpl_mb(dng(1)))
+      call pspw_gen_APC(ispin,ne,dcpl_mb(dng(1)),move)
 
 
       value = value.and.BA_pop_stack(dng(2))
@@ -694,7 +783,7 @@ real*8 function pspw_Vfac_APC(ngs,Am,u,i)
 *         - u: dE/dq(ii) - derivative of E wrt to model charges q(ii)
 *   Exit - VQ(G) = dE/dq(ii)*dq(ii)/drho(G)
 *
-*   Note - pspw_gen_APC needs to be called to Am=inv(A) before 
+*   Note - pspw_gen_APC needs to be called to generate Am=inv(A) before 
 *          this routine is called.
 *
       subroutine pspw_VQ_APC(nion,u,VQ)
@@ -881,11 +970,14 @@ subroutine pspw_cosmo_V0_APC(vcosmo)
 
 *    dng,vcosmo,ecosmo,pcosmo are assumed to be shared memory
 *
-      subroutine pspw_cosmo_V_APC(ispin,ne,dng,vcosmo,ecosmo,pcosmo)
+      subroutine pspw_cosmo_V_APC(ispin,ne,dng,vcosmo,ecosmo,pcosmo,
+     >                            move,fion)
       implicit none
       integer ispin,ne(2)
       complex*16 dng(*), vcosmo(*)
-      real*8    ecosmo,pcosmo
+      real*8     ecosmo,pcosmo
+      logical    move
+      real*8     fion(3,*)
 
 #include "bafdecls.fh"
 #include "pspw_APC.fh"
@@ -935,7 +1027,7 @@ subroutine pspw_cosmo_V_APC(ispin,ne,dng,vcosmo,ecosmo,pcosmo)
 
 
 *     **** generate APC charges ****
-      call pspw_gen_APC(ispin,ne,dng)
+      call pspw_gen_APC(ispin,ne,dng,move)
 
       !**** q-Qion + q-Qelc BQ contributions ****
       !do j=tid+1,nion_q,nthreads
@@ -979,16 +1071,101 @@ subroutine pspw_cosmo_V_APC(ispin,ne,dng,vcosmo,ecosmo,pcosmo)
       return
       end
 
+*     ***********************************
+*     *                                 *
+*     *        pspw_cosmo_force_APC     *
+*     *                                 *
+*     ***********************************
+      subroutine pspw_cosmo_force_APC(ispin,ne,dng,fion)
+      implicit none
+      integer ispin,ne(2)
+      complex*16 dng(*)
+      real*8  fion(3,*)
+
+      write(*,*) "pspw_cosmo_force_APC not finished!"
+      return
+      end
+
+
+
+c*     ***********************************
+c*     *					*
+c*     *		pspw_born_V0_APC	*
+c*     *					*
+c*     ***********************************
+c*
+c      subroutine pspw_born_V0_APC(vborn)
+c      implicit none
+c      complex*16 vborn(*)
+c
+c#include "bafdecls.fh"
+c#include "pspw_APC.fh"
+c#include "errquit.fh"
+c
+c*     **** local variables ****
+c      logical value
+c      integer taskid,np,tid,nthreads
+c      integer j,ii,k,nion,nion_q
+c      real*8 sb,qj,x,y,z,r
+c      integer u(2),uion(2),qion(2)
+c
+c*     **** external functions ****
+c      integer  Parallel_threadid,Parallel_nthreads
+c      external Parallel_threadid,Parallel_nthreads
+c      integer  ion_nion,ion_katm_qm
+c      external ion_nion,ion_katm_qm
+c      real*8   pspw_getQtot_APC,psp_zv
+c      external pspw_getQtot_APC,psp_zv
+c
+c      call Parallel_taskid(taskid)
+c      call Parallel_np(np)
+c      tid = Parallel_threadid()
+c      nthreads = Parallel_nthreads()
+c      nion     = ion_nion()
+c
+c*     **** get memory from stack ****
+c      value = BA_push_get(mt_dbl,ngs,'u',u(2),u(1))
+c      if (.not.value) 
+c     >   call errquit('pspw_born_V_APC:push stack',0, MA_ERR)
+c
+c      do ii=tid+1,nion,nthreads
+c         dbl_mb(qion(1)+ii-1) = pspw_getQtot_APC(ii)
+c     >                        + psp_zv(ion_katm_qm(ii))
+c      end do
+c
+c*     **** calculate u = dEQelcq/dq ****
+c      call nwpw_born_dVdq(nion,dbl_mb(qborn(1)),dbl_mb(uborn(1)))
+c      call Parallel_shared_vector_zero(.true.,ngs,dbl_mb(u(1)))
+c      do ii=tid+1,nion,nthreads
+c         do k=1,nga
+c              dbl_mb(u(1)+(ii-1)*nga+k-1)
+c     >      = dbl_mb(u(1)+(ii-1)*nga+k-1) + dbl_mb(uion(1)+ii-1)
+c         end do
+c      end do
+c      call pspw_VQ_APC(nion,dbl_mb(u(1)),vborn)
+c
+c      value = BA_pop_stack(u(2))
+c      if (.not.value)
+c     >   call errquit('pspw_born_V0_APC:pop stack',0, MA_ERR)
+c
+c      return
+c      end 
+
 
 *     ***********************************
-*     *					*
-*     *		pspw_born_V0_APC	*
-*     *					*
+*     *                                 *
+*     *         pspw_born_V_APC         *
+*     *                                 *
 *     ***********************************
 *
-      subroutine pspw_born_V0_APC(vborn)
+      subroutine pspw_born_V_APC(ispin,ne,dng,vborn,eborn,pborn,
+     >                           move,fion)
       implicit none
-      complex*16 vborn(*)
+      integer ispin,ne(2)
+      complex*16 dng(*), vborn(*)
+      real*8 eborn,pborn
+      logical move
+      real*8  fion(3,*)
 
 #include "bafdecls.fh"
 #include "pspw_APC.fh"
@@ -996,56 +1173,82 @@ subroutine pspw_born_V0_APC(vborn)
 
 *     **** local variables ****
       logical value
-      integer taskid,np,tid,nthreads
-      integer j,ii,k,nion,nion_q
-      real*8 sb,qj,x,y,z,r
-      integer u(2),uion(2),qion(2)
-
+      integer taskid,np,tid,nthreads,npack0
+      integer ii,k,nion_qm
+      integer u(2),vtmp(2),utmp(2)
+      real*8  elocal
+      
 *     **** external functions ****
       integer  Parallel_threadid,Parallel_nthreads
       external Parallel_threadid,Parallel_nthreads
-      integer  ion_nion
-      external ion_nion
-      real*8   pspw_getQtot_APC
-      external pspw_getQtot_APC
+      integer  nwpw_born_q_ptr,nwpw_born_u_ptr
+      external nwpw_born_q_ptr,nwpw_born_u_ptr
+      integer  ion_nion_qm,ion_katm_qm
+      external ion_nion_qm,ion_katm_qm
+      real*8   nwpw_born_energy,psp_zv,pspw_getQtot_APC
+      external nwpw_born_energy,psp_zv,pspw_getQtot_APC
 
       call Parallel_taskid(taskid)
       call Parallel_np(np)
       tid = Parallel_threadid()
       nthreads = Parallel_nthreads()
-      nion     = ion_nion()
+      nion_qm  = ion_nion_qm()
+      call Pack_npack(0,npack0)
 
 *     **** get memory from stack ****
-      value = BA_push_get(mt_dbl,nion,'qion',qion(2),qion(1))
-      value = value.and.
-     >        BA_push_get(mt_dbl,nion,'uion',uion(2),uion(1))
-      value = value.and.
-     >        BA_push_get(mt_dbl,ngs,'u',u(2),u(1))
-      if (.not.value) 
+      value = BA_push_get(mt_dcpl,npack0,'vtmp',vtmp(2),vtmp(1))
+      value = value.and.BA_push_get(mt_dbl,ngs,'u',u(2),u(1))
+      if (move)
+     >  value = value.and.BA_push_get(mt_dbl,ngs,'utmp',utmp(2),utmp(1))
+      if (.not.value)
      >   call errquit('pspw_born_V_APC:push stack',0, MA_ERR)
 
-      do ii=tid+1,nion,nthreads
-         dbl_mb(qion(1)+ii-1) = pspw_getQtot_APC(ii)
+*     **** generate APC charges ****
+      call pspw_gen_APC(ispin,ne,dng,move)
+      do ii=1,nion_qm
+         dbl_mb(nwpw_born_q_ptr()+ii-1) = pspw_getQtot_APC(ii)
+     >                                  + psp_zv(ion_katm_qm(ii))
       end do
 
-*     **** calculate u = dEQelcq/dq ****
-      call nwpw_born_dVdq(nion,dbl_mb(qion(1)),
-     >                         dbl_mb(uion(1)))
+      call nwpw_born_dVdq(nion_qm,dbl_mb(nwpw_born_q_ptr()),
+     >                            dbl_mb(nwpw_born_u_ptr()))
+
       call Parallel_shared_vector_zero(.true.,ngs,dbl_mb(u(1)))
-      do ii=tid+1,nion,nthreads
-         do k=1,nga
-              dbl_mb(u(1)+(ii-1)*nga+k-1)
-     >      = dbl_mb(u(1)+(ii-1)*nga+k-1) + dbl_mb(uion(1)+ii-1)
-         end do
+      do ii=tid+1,nion_qm,nthreads
+        do k=1,nga
+          dbl_mb(u(1)+(ii-1)*nga+k-1) = dbl_mb(u(1)+(ii-1)*nga+k-1) 
+     >                                + dbl_mb(nwpw_born_u_ptr(1)+ii-1)
+
+        end do
       end do
+      if (move) 
+     >   call Parallel_shared_vector_copy(.false.,ngs,
+     >                                    dbl_mb(u(1)),
+     >                                    dbl_mb(utmp(1)))
 
-      call pspw_VQ_APC(nion,dbl_mb(u(1)),vborn)
+      call Pack_cc_dot(0,dng,vborn,elocal)
 
-      value = BA_pop_stack(u(2))
-      value = value.and.BA_pop_stack(uion(2))
-      value = value.and.BA_pop_stack(qion(2))
+*     **** generate APC potential ****
+      call Parallel_shared_vector_zero(.true.,2*npack0,dcpl_mb(vtmp(1)))
+      call pspw_VQ_APC(nion_qm,dbl_mb(u(1)),dcpl_mb(vtmp(1)))
+      call Pack_cc_daxpy(0,1.0d0,dcpl_mb(vtmp(1)),vborn)
+
+      call Pack_cc_dot(0,dng,dcpl_mb(vtmp(1)),pborn)
+      eborn = nwpw_born_energy()
+
+*     **** F =  -sum(i,j) 0.5*q(i)*(dM/dR)*q(j) - sum u(i)*dq(i)/dR ****
+      if (move) then
+         call nwpw_born_fion(fion)
+         call pspw_dQdR_APC(nion_qm,dbl_mb(utmp(1)),fion)
+      end if
+      
+*     **** pop stack ****
+      value = .true.
+      if (move) value = value.and.BA_pop_stack(utmp(2))
+      value = value.and.BA_pop_stack(u(2))
+      value = value.and.BA_pop_stack(vtmp(2))
       if (.not.value)
-     >   call errquit('pspw_born_V0_APC:pop stack',0, MA_ERR)
+     >   call errquit('pspw_born_V_APC:pop stack',0, MA_ERR)
 
       return
       end 
@@ -1053,26 +1256,77 @@ subroutine pspw_born_V0_APC(vborn)
 
 *     ***********************************
 *     *                                 *
-*     *         pspw_born_V_APC         *
+*     *         pspw_born_force_APC     *
 *     *                                 *
 *     ***********************************
-*
-      subroutine pspw_born_V_APC(ispin,ne,dng,vborn)
+      subroutine pspw_born_force_APC(ispin,ne,dng,fion)
       implicit none
       integer ispin,ne(2)
-      complex*16 dng(*), vborn(*)
+      complex*16 dng(*)
+      real*8  fion(3,*)
 
 #include "bafdecls.fh"
 #include "pspw_APC.fh"
 #include "errquit.fh"
 
+*     **** local variables ****
+      logical value
+      integer taskid,np,tid,nthreads
+      integer ii,k,nion_qm
+      integer u(2)
+
+*     **** external functions ****
+      integer  Parallel_threadid,Parallel_nthreads
+      external Parallel_threadid,Parallel_nthreads
+      integer  nwpw_born_q_ptr,nwpw_born_u_ptr
+      external nwpw_born_q_ptr,nwpw_born_u_ptr
+      integer  ion_nion_qm,ion_katm_qm
+      external ion_nion_qm,ion_katm_qm
+      real*8   psp_zv,pspw_getQtot_APC
+      external psp_zv,pspw_getQtot_APC
+
+      call Parallel_taskid(taskid)
+      call Parallel_np(np)
+      tid = Parallel_threadid()
+      nthreads = Parallel_nthreads()
+      nion_qm  = ion_nion_qm()
+
+*     **** get memory from stack ****
+      value =           BA_push_get(mt_dbl,ngs,'u',u(2),u(1))
+      if (.not.value)
+     >   call errquit('pspw_born_force_APC:push stack',0, MA_ERR)
+
 *     **** generate APC charges ****
-      call pspw_gen_APC(ispin,ne,dng)
+      call pspw_gen_APC(ispin,ne,dng,.true.)
+      do ii=1,nion_qm
+         dbl_mb(nwpw_born_q_ptr()+ii-1) = pspw_getQtot_APC(ii)
+     >                                  + psp_zv(ion_katm_qm(ii))
+      end do
+
+      call nwpw_born_dVdq(nion_qm,dbl_mb(nwpw_born_q_ptr()),
+     >                            dbl_mb(nwpw_born_u_ptr()))
+
+      call Parallel_shared_vector_zero(.true.,ngs,dbl_mb(u(1)))
+      do ii=tid+1,nion_qm,nthreads
+        do k=1,nga
+          dbl_mb(u(1)+(ii-1)*nga+k-1) = dbl_mb(u(1)+(ii-1)*nga+k-1)
+     >                                + dbl_mb(nwpw_born_u_ptr(1)+ii-1)
+        end do
+      end do
+
+*     **** Generate APC force, F =  -sum(i,j) 0.5*q(i)*(dM/dR)*q(j) - sum u(i)*dq(i)/dR ****
+      call nwpw_born_fion(fion)
+      call pspw_dQdR_APC(nion_qm,dbl_mb(u(1)),fion)
+
+*     **** pop stack ****
+      value = BA_pop_stack(u(2))
+      if (.not.value)
+     >   call errquit('pspw_born_force_APC:pop stack',0, MA_ERR)
 
-*     **** generate APC potential ****
-      call pspw_born_V0_APC(vborn)
       return
-      end 
+      end
+
+
 
 
 *     ***********************************
@@ -1081,11 +1335,14 @@ subroutine pspw_born_V_APC(ispin,ne,dng,vborn)
 *     *                                 *
 *     ***********************************
 *
-      subroutine pspw_cdft_V_APC(ispin,ne,dng,vcdft,ecdft,pcdft)
+      subroutine pspw_cdft_V_APC(ispin,ne,dng,vcdft,ecdft,pcdft,
+     >                           move,fion)
       implicit none
       integer ispin,ne(2)
       complex*16 dng(*),vcdft(*)
       real*8     ecdft,pcdft
+      logical    move
+      real*8     fion(3,*)
 
 #include "bafdecls.fh"
 #include "pspw_APC.fh"
@@ -1115,7 +1372,7 @@ subroutine pspw_cdft_V_APC(ispin,ne,dng,vcdft,ecdft,pcdft)
       call Parallel_np(np)
       tid = Parallel_threadid()
       nthreads = Parallel_nthreads()
-      nion     = ion_nion()
+      nion  = ion_nion()
       call Pack_npack(0,npack0)
 
 
@@ -1134,7 +1391,7 @@ subroutine pspw_cdft_V_APC(ispin,ne,dng,vcdft,ecdft,pcdft)
       end do
 
 *     **** generate APC charges ****
-      call pspw_gen_APC(ispin,ne,dng)
+      call pspw_gen_APC(ispin,ne,dng,move)
       do ii=1,nion
          dbl_mb(nwpw_cdft_q_ptr()+ii-1) = pspw_getQtot_APC(ii) 
      >                                  + psp_zv(ion_katm_qm(ii))
@@ -1173,9 +1430,204 @@ subroutine pspw_cdft_V_APC(ispin,ne,dng,vcdft,ecdft,pcdft)
       return
       end
 
+*     ***********************************
+*     *                                 *
+*     *         pspw_cdft_force_APC     *
+*     *                                 *
+*     ***********************************
+      subroutine pspw_cdft_force_APC(ispin,ne,dng,fion)
+      implicit none
+      integer ispin,ne(2)
+      complex*16 dng(*)
+      real*8  fion(3,*)
+
+      write(*,*) "pspw_cdft_force_APC not finished!"
+      return
+      end
+
+
       ! - calculate dbi/dR_I
       ! - calculate dAij/dR_I
 
+*     ***********************************
+*     *                                 *
+*     *         pspw_dQdR_APC           *
+*     *                                 *
+*     ***********************************
+*   This routine calculates dq/Rion where E is a function of model q. In order
+* to use this routine Am = inverse A must be calculated
+* for the current geometry.
+*
+*   Entry - nion: number of qm atoms
+*         - u: dE/dq(ii) - derivative of E wrt to model charges q(ii)
+*   Exit - fion = dE/dq(ii)*dq(ii)/dR
+*
+*   Note - pspw_gen_APC needs to be called to Am=inv(A) before
+*          this routine is called.
+*
+      subroutine pspw_dQdR_APC(nion,u,fion)
+      implicit none
+      integer nion
+      real*8 u(*)
+      real*8 fion(3,*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "pspw_APC.fh"
+
+*     ***** local variables ****
+      integer taskid,np,MASTER
+      parameter (MASTER=0)
+
+      logical value
+      integer ii
+      integer dbtmp(2),dAtmp(2),ftmp(2)
+      real*8  sumAm,fx,fy,fz
+
+*     ***** external functions ****
+      real*8   pspw_sumAm_APC,pspw_generate_dQdR
+      external pspw_sumAm_APC,pspw_generate_dQdR
+
+      if (nga.gt.0) then
+         value = BA_push_get(mt_dbl,3*nion,'ftmp',ftmp(2),ftmp(1))
+         value = value.and.
+     >           BA_push_get(mt_dbl,nga,'dbtmp',dbtmp(2),dbtmp(1))
+         value = value.and.
+     >           BA_push_get(mt_dbl,ngs,'dAtmp',dAtmp(2),dAtmp(1))
+         if (.not.value) 
+     >      call errquit('pspw_dQdR_APC:push stack',0,MA_ERR)
+
+         call Parallel_taskid(taskid)
+         call Parallel_np(np)
+
+         sumAm  = pspw_sumAm_APC(ngs,dbl_mb(Am(1)))
+
+         call Parallel_shared_vector_zero(.false.,3*nion,
+     >                                    dbl_mb(ftmp(1)))
+         do ii=taskid+1,nion,np
+!$OMP MASTER
+            fx = pspw_generate_dQdR(ii,nga,nion,
+     >               dbl_mb(b(1)+ngs),dbl_mb(q(1)),u,
+     >               dbl_mb(A(1)+ngs*ngs),
+     >               dbl_mb(Am(1)),SumAm,
+     >               dbl_mb(dbtmp(1)),dbl_mb(dAtmp(1)))
+            fy = pspw_generate_dQdR(ii,nga,nion,
+     >               dbl_mb(b(1)+2*ngs),dbl_mb(q(1)),u,
+     >               dbl_mb(A(1)+2*ngs*ngs),
+     >               dbl_mb(Am(1)),SumAm,
+     >               dbl_mb(dbtmp(1)),dbl_mb(dAtmp(1)))
+            fz = pspw_generate_dQdR(ii,nga,nion,
+     >               dbl_mb(b(1)+3*ngs),dbl_mb(q(1)),u,
+     >               dbl_mb(A(1)+3*ngs*ngs),
+     >               dbl_mb(Am(1)),SumAm,
+     >               dbl_mb(dbtmp(1)),dbl_mb(dAtmp(1)))
+            dbl_mb(ftmp(1)+3*(ii-1))  = fx
+            dbl_mb(ftmp(1)+3*(ii-1)+1)= fy
+            dbl_mb(ftmp(1)+3*(ii-1)+2)= fz
+!$OMP END MASTER
+         end do
+
+         call Parallel_Vector_SumAll(3*nion,dbl_mb(ftmp(1)))
+         call DAXPY_OMP(3*nion,1.0d0,dbl_mb(ftmp(1)),1,fion,1)
+
+         value =           BA_pop_stack(dAtmp(2))
+         value = value.and.BA_pop_stack(dbtmp(2))
+         value = value.and.BA_pop_stack(ftmp(2))
+         if (.not.value) 
+     >      call errquit('pspw_dQdR_APC:pop stack',0,MA_ERR)
+      end if
+
+      return
+      end
+
+*      dq(ia,ib)/dR(lb) = Sum(ja,jb) Am(ia,ib;ja,jb) * ( db(ja,jb)/dR(lb) - Sum(ka,kb) (dA(ja,jb;ka,kb)/dR(lb) * q(ka,kb)) )
+*                       = Sum(ja,jb) Am(ia,ib;ja,jb) * db(ja,lb)*delta(jb,lb)
+*                       + Sum(ja,jb) Am(ia,ib;ja,jb) * Sum(ka,kb) dA(ja,lb;ka,kb)*q(ka,kb)*delta(jb,lb)
+*                       - Sum(ja,jb) Am(ia,ib;ja,jb) * Sum(ka,kb) dA(ja,jb;ka,lb)*q(ka,kb)*delta(kb,lb)
+*
+*                       = Sum(ja) Am(ia,ib;ja,lb) * db(ja,lb)
+*                       + Sum(ja) Am(ia,ib;ja,lb) * Sum(ka,kb) dA(ja,lb;ka,kb)*q(ka,kb)
+*                       - Sum(ja,jb) Am(ia,ib;ja,jb) * Sum(ka) dA(ja,jb;ka,lb)*q(ka,lb)
+ 
+*     ***********************************
+*     *                                 *
+*     *       pspw_generate_dQdR        *
+*     *                                 *
+*     ***********************************
+
+      real*8 function pspw_generate_dQdR(lb,nga,nion,db,q,u,dA,
+     >                              Am,sumAm,
+     >                              dbtmp,dAtmp)
+      implicit none
+      integer lb,nga,nion
+      real*8 db(nga,nion),q(nga,nion),u(nga,nion)
+      real*8 dA(nga,nion,nga,nion)
+      real*8 Am(nga,nion,nga,nion),sumAm
+      real*8 dbtmp(nga),dAtmp(nga,nion)
+
+*     *** local variables ***
+      integer ia,ib,ja,jb,ka,kb
+      real*8 tmp,tmp2,sumdQdR,fac,ff
+
+*     *** calculate dbtmp,dAtmp ***
+      do ja=1,nga
+         tmp = 0.0d0
+         do kb=1,nion
+         do ka=1,nga
+            tmp = tmp + dA(ja,lb,ka,kb)*q(ka,kb)
+         end do
+         end do
+         dbtmp(ja)=tmp
+      end do
+
+      do jb=1,nion
+      do ja=1,nga
+         tmp = 0.0d0
+         do ka=1,nga
+            tmp = tmp + dA(ja,jb,ka,lb)*q(ka,lb)
+         end do
+         dAtmp(ja,jb)=tmp
+      end do
+      end do
+
+      ff = 0.0d0
+      sumdQdR = 0.0d0
+      do ib=1,nion
+      do ia=1,nga
+         tmp = 0.0d0
+         do ja=1,nga
+            tmp = tmp + Am(ia,ib,ja,lb)*(db(ja,lb)+dbtmp(ja))
+         end do
+
+         tmp2 = 0.0d0
+         do jb=1,nion
+         do ja=1,nga
+            tmp2 = tmp2 + Am(ia,ib,ja,jb)*dAtmp(ja,jb)
+         end do
+         end do
+         ff = ff + u(ia,ib)*(tmp-tmp2)
+         sumdQdR = sumdQdR + (tmp-tmp2)
+      end do
+      end do
+      fac = sumdQdR/sumAm
+
+      do ib=1,nion
+      do ia=1,nga
+         tmp = 0.0d0
+         do jb=1,nion
+         do ja=1,nga
+            tmp = tmp + Am(ia,ib,ja,jb)*fac
+         end do
+         end do
+         ff = ff - tmp*u(ia,ib)
+      end do
+      end do
+
+      pspw_generate_dQdR  = ff
+      return
+      end 
+
+
 
 
 *     ***********************************
@@ -1187,11 +1639,11 @@ logical function pspw_V_APC_on()
       implicit none
 
 *     **** external functions ****
-      logical  nwpw_cosmo2_on,nwpw_born_on,nwpw_cdft_on
-      external nwpw_cosmo2_on,nwpw_born_on,nwpw_cdft_on
+      logical  nwpw_cosmo2_on,nwpw_born_relax,nwpw_cdft_on
+      external nwpw_cosmo2_on,nwpw_born_relax,nwpw_cdft_on
 
       pspw_V_APC_on =  nwpw_cosmo2_on().or.
-     >                 nwpw_born_on().or.
+     >                 nwpw_born_relax().or.
      >                 nwpw_cdft_on()
       return
       end
@@ -1205,11 +1657,13 @@ logical function pspw_V_APC_on()
 
 *     dng, vapc, Eapc, and Papc are assumed to be shared memory
 *
-      subroutine pspw_V_APC(ispin,ne,dng,vapc,Eapc,Papc)
+      subroutine pspw_V_APC(ispin,ne,dng,vapc,Eapc,Papc,move,fion)
       implicit none
       integer ispin,ne(2)
       complex*16 dng(*), vapc(*)
       real*8 Eapc,Papc
+      logical move
+      real*8 fion(3,*)
 
       real*8 Eapc_APC,Papc_APC
       common /e_apc_common/ Eapc_APC,Papc_APC
@@ -1225,11 +1679,14 @@ subroutine pspw_V_APC(ispin,ne,dng,vapc,Eapc,Papc)
 !$OMP BARRIER
 
       if (nwpw_cosmo2_on()) then
-         call pspw_cosmo_V_APC(ispin,ne,dng,vapc,Eapc,Papc)
+         call pspw_cosmo_V_APC(ispin,ne,dng,vapc,Eapc,Papc,move,fion)
+
       else if (nwpw_born_on()) then
-         call pspw_born_V_APC(ispin,ne,dng,vapc)
+         call pspw_born_V_APC(ispin,ne,dng,vapc,Eapc,Papc,move,fion)
+
       else if (nwpw_cdft_on()) then
-         call pspw_cdft_V_APC(ispin,ne,dng,vapc,Eapc,Papc)
+         call pspw_cdft_V_APC(ispin,ne,dng,vapc,Eapc,Papc,move,fion)
+
       end if
 
 !$OMP MASTER
@@ -1241,6 +1698,37 @@ subroutine pspw_V_APC(ispin,ne,dng,vapc,Eapc,Papc)
       return
       end
 
+*     ***********************************
+*     *					*
+*     *		pspw_force_APC	        *
+*     *					*
+*     ***********************************
+
+*     dng is assumed to be shared memory
+*
+      subroutine pspw_force_APC(ispin,ne,dng,fion)
+      implicit none
+      integer ispin,ne(2)
+      complex*16 dng(*)
+      real*8 fion(3,*)
+
+*     **** external functions ****
+      logical  nwpw_cosmo2_on,nwpw_born_on,nwpw_cdft_on
+      external nwpw_cosmo2_on,nwpw_born_on,nwpw_cdft_on
+
+      if (nwpw_cosmo2_on()) then
+         call pspw_cosmo_force_APC(ispin,ne,dng,fion)
+      else if (nwpw_born_on()) then
+         call pspw_born_force_APC(ispin,ne,dng,fion)
+      else if (nwpw_cdft_on()) then
+         call pspw_cdft_force_APC(ispin,ne,dng,fion)
+      end if
+
+      return
+      end 
+
+
+
 
 *     ***********************************
 *     *					*
@@ -1335,17 +1823,19 @@ subroutine pspw_shortprint_APC(unit)
 #include "pspw_APC.fh"
 #include "util.fh"
 
-      integer  ion_nion,nwpw_cdft_u_ptr,nwpw_cdft_q_ptr
-      external ion_nion,nwpw_cdft_u_ptr,nwpw_cdft_q_ptr
 
 *     *** local variables ***
       integer ii
 
 *     **** external functions ****
-      logical  nwpw_cosmo2_on
-      external nwpw_cosmo2_on
-      integer  ion_katm_qm
-      external ion_katm_qm
+      logical  nwpw_cosmo2_on,nwpw_born_on,nwpw_cdft_on
+      external nwpw_cosmo2_on,nwpw_born_on,nwpw_cdft_on
+      integer  ion_nion,ion_katm_qm
+      external ion_nion,ion_katm_qm
+      integer  nwpw_cdft_u_ptr,nwpw_cdft_q_ptr
+      external nwpw_cdft_u_ptr,nwpw_cdft_q_ptr
+      integer  nwpw_born_u_ptr,nwpw_born_q_ptr
+      external nwpw_born_u_ptr,nwpw_born_q_ptr
       real*8   psp_zv,pspw_getQtot_APC
       external psp_zv,pspw_getQtot_APC
 
@@ -1355,7 +1845,18 @@ subroutine pspw_shortprint_APC(unit)
          write(unit,'(10F14.9)') (
      >        psp_zv(ion_katm_qm(ii))+pspw_getQtot_APC(ii),
      >        ii=1,ion_nion())
-      else
+      
+      else if (nwpw_born_on()) then
+         write(unit,*)
+         write(unit,*) "APC Potential:"
+         write(unit,'(10F14.9)') (dbl_mb(nwpw_born_u_ptr()+ii-1),
+     >                            ii=1,ion_nion())
+         write(unit,*)
+         write(unit,*) "APC Point Charges:"
+         write(unit,'(10F14.9)') (dbl_mb(nwpw_born_q_ptr()+ii-1),
+     >                            ii=1,ion_nion())
+
+      else if (nwpw_cdft_on()) then
          write(unit,*)
          write(unit,*) "APC Potential:"
          write(unit,'(10F14.9)') (dbl_mb(nwpw_cdft_u_ptr()+ii-1),
@@ -1475,7 +1976,7 @@ subroutine pspw_print_APC(unit)
 
       end if
 
-      call nwpw_born_print(nga,ion_nion_qm(),dbl_mb(q(1)))
+      call nwpw_born_Qprint(nga,ion_nion_qm(),dbl_mb(q(1)))
 
       end if
       return
diff --git a/src/nwpw/pspw/cgsd/GNUmakefile b/src/nwpw/pspw/cgsd/GNUmakefile
index 6d608e5f39f..ccbd65c37a4 100644
--- a/src/nwpw/pspw/cgsd/GNUmakefile
+++ b/src/nwpw/pspw/cgsd/GNUmakefile
@@ -19,9 +19,11 @@
 		cgsd_oep_eigenvalues.o \
                 cgminimize.o \
 		cgminimize2.o \
+                cgminimizeABC.o \
                 bfgsminimize.o  \
                 bfgsminimize2.o  \
                 bfgsminimize3.o \
+                bfgsminimizeABC.o \
                 bybminimize0.o \
                 bybminimize.o \
                 bybminimize2.o \
@@ -39,7 +41,7 @@
     USES_BLAS = cgsdv5.F cgmdv5.F cgmontecarlov1.F cgoptimize1.F cgsd_energy.F \
             bybminimize.F bybminimize2.F pspw_bq_gradient.F \
             cgminimize.F mmmdv1.F bfgsminimize2.F bfgsminimize3.F md_energy.F \
-            cgminimize2.F cgsd_noit_energy.F bfgsminimize.F 
+            cgminimize2.F cgminimizeABC.F cgsd_noit_energy.F bfgsminimize.F bfgsminimizeABC.F
 
   LIB_DEFINES = 
   LIB_INCLUDES = -I../../nwpwlib/include
diff --git a/src/nwpw/pspw/cgsd/bfgsminimize2.F b/src/nwpw/pspw/cgsd/bfgsminimize2.F
index d74f7b7cd2d..8265a5f6dd9 100644
--- a/src/nwpw/pspw/cgsd/bfgsminimize2.F
+++ b/src/nwpw/pspw/cgsd/bfgsminimize2.F
@@ -306,14 +306,14 @@ subroutine bfgsminimize2(E,deltae,deltac,
             E(48) = nwpw_cosmo_Eqq()    !** E(q|q)
 
             !E(1)  = E(1) + E(22) - E(23) + E(47) + E(48)
-            E(1)  = E(1) + E(22) - E(23) !*** probably NOT CORRECT ***
+            !E(1)  = E(1) + E(22) - E(23) !*** probably NOT CORRECT ***
          end if
 
       else if (V_APC_on) then
          call electron_apc_energies(eapc,papc)
          E(22) = eapc
          E(23) = papc
-         E(1)  = E(1) + eapc - papc !*** probably NOT CORRECT ***
+         !E(1)  = E(1) + eapc - papc !*** probably NOT CORRECT ***
       end if
 
 
@@ -329,10 +329,10 @@ subroutine bfgsminimize2(E,deltae,deltac,
 *     **** SIC corrections ****
       if (pspw_SIC()) then
          call electron_SIC_energies(ehsic,phsic,exsic,pxsic)
-         E(22) = ehsic
-         E(23) = exsic
-         E(24) = phsic
-         E(25) = pxsic
+         E(16) = ehsic
+         E(17) = exsic
+         E(18) = phsic
+         E(19) = pxsic
       end if
 
 *     **** HFX terms ****
diff --git a/src/nwpw/pspw/cgsd/bfgsminimizeABC.F b/src/nwpw/pspw/cgsd/bfgsminimizeABC.F
new file mode 100644
index 00000000000..ea321b83784
--- /dev/null
+++ b/src/nwpw/pspw/cgsd/bfgsminimizeABC.F
@@ -0,0 +1,609 @@
+c
+c     $Id$                       
+c
+
+*  ************************************************************
+*  *                                                          *
+*  *           Limited Memory BFGS ABC routine                *
+*  *                                                          *
+*  ************************************************************
+      subroutine bfgsminimizeABC(E,deltae,deltac,
+     >                        current_iteration,
+     >                        minimizer)
+      implicit none
+      real*8     E(*)
+      real*8     deltae,deltac
+      integer    current_iteration
+      integer    minimizer
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** local variables ****
+      real*8  deltat_min
+      parameter (deltat_min=1.0d-2)
+       
+      integer G0(2),S0(2),G1(2),G2(2)
+      real*8  E0,dE0,Enew0,Ermdr
+
+      logical    lin_on,lin_on0
+      common / cgsd_block9 / lin_on,lin_on0
+
+      logical    precondition
+      common / cgsd_block2 / precondition
+
+      real*8     tole,tolc
+      real*8     ehartree,eorbit,exc,pxc,eion
+      real*8     Enew,Eold,Estart
+      common / cgsd_block / Enew,Eold,Estart
+
+      real*8 tmin,dte,sum0,sum1
+      common / bfgs_block / tmin,dte,sum0,sum1
+
+      integer it,it_in
+      real*8 deltat,tmin0,deltae0,deltac0
+      real*8 max_sigma,dt,kappa
+
+      logical value,pawexist
+      integer neall,npack1
+      !real*8 e_ionmm,e_qmmm,e_mmmm,e_pol,e_vib,e_cav
+      !real*8 e_qmmm_e,e_qmmm_q,e_qmmm_lj,e_mmmm_q,e_mmmm_lj
+      real*8 e_lj,e_q,e_spring
+      real*8 ehfx,phfx
+      real*8 exc_atom,pxc_atom,ehartree_atom,ecmp_cmp,ecmp_pw
+
+      logical cosmo_on,cosmo1_on,V_APC_on,field_exist
+      real*8  eapc,papc
+
+*     **** define pointers ****
+      integer Y,U,HY,HU
+      integer ispin,ne(2)
+
+
+*     **** external functions ****
+      integer  control_it_in,psi_neq,control_version,psi_ispin,psi_ne
+      real*8   control_tole,control_tolc
+      real*8   psi_geodesic_energy
+      real*8   psi_geodesic_denergy
+      real*8   rho_error
+      real*8   dng_1ehartree
+      real*8   psi_1ke
+      real*8   psi_1vl,psi_1v_field,dng_1vl_mm
+      real*8   psi_1vnl
+      real*8   rho_1exc
+      real*8   rho_1pxc
+      real*8   ewald_e,ion_ion_e
+      real*8   psi_1eorbit
+      real*8   linesearch
+   
+      external control_it_in,psi_neq,control_version,psi_ispin,psi_ne
+      external control_tole,control_tolc
+      external psi_geodesic_energy
+      external psi_geodesic_denergy
+      external rho_error
+      external dng_1ehartree
+      external psi_1ke
+      external psi_1vl,psi_1v_field,dng_1vl_mm
+      external psi_1vnl
+      external rho_1exc
+      external rho_1pxc
+      external ewald_e,ion_ion_e
+      external psi_1eorbit
+      external linesearch
+
+*     ***** QM/MM external functions ****
+      logical  pspw_qmmm_found
+      real*8   pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
+      real*8   pspw_qmmm_LJ_Emix,pspw_qmmm_Q_Emix
+      external pspw_qmmm_found
+      external pspw_qmmm_LJ_E,pspw_qmmm_Q_E,pspw_qmmm_spring_E
+      external pspw_qmmm_LJ_Emix,pspw_qmmm_Q_Emix
+
+*     ***** pspw_charge external functions ****
+      logical  pspw_charge_found
+      real*8   pspw_charge_Energy_ion,pspw_charge_Energy_charge
+      external pspw_charge_found
+      external pspw_charge_Energy_ion,pspw_charge_Energy_charge
+      logical  pspw_Efield_found
+      external pspw_Efield_found
+      integer  pspw_Efield_type
+      external pspw_Efield_type
+      real*8   pspw_Efield_Energy_ion
+      external pspw_Efield_Energy_ion
+      real*8   dipole_Efield_e,dipole_Efield_p
+      external dipole_Efield_e,dipole_Efield_p
+
+*     ***** PAW functions ****
+      logical  psp_pawexist
+      real*8   psp_kinetic_core,psi_1ke_atom
+      real*8   psi_1ncmp_vloc,psi_1vloc_atom
+      real*8   psp_ion_core,psi_1valence_core_atom,psi_1hartree_atom
+      real*8   psi_1hartree_cmp_cmp,psi_1hartree_cmp_pw
+      external psp_pawexist
+      external psp_kinetic_core,psi_1ke_atom
+      external psi_1ncmp_vloc,psi_1vloc_atom
+      external psp_ion_core,psi_1valence_core_atom,psi_1hartree_atom
+      external psi_1hartree_cmp_cmp,psi_1hartree_cmp_pw
+
+      real*8   control_time_step,control_fake_mass,psi_1meta_gga_pxc
+      external control_time_step,control_fake_mass,psi_1meta_gga_pxc
+      integer  control_lmbfgs_size
+      external control_lmbfgs_size
+      logical  control_precondition,pspw_HFX,psp_U_psputerm,meta_found
+      external control_precondition,pspw_HFX,psp_U_psputerm,meta_found
+      logical  nwpw_meta_gga_on,ion_disp_on
+      external nwpw_meta_gga_on,ion_disp_on
+      real*8   ion_disp_energy
+      external ion_disp_energy
+      logical  pspw_Lin_HFX_on,nwpw_cosmo_on,nwpw_cosmo1_on
+      external pspw_Lin_HFX_on,nwpw_cosmo_on,nwpw_cosmo1_on
+      logical  pspw_V_APC_on
+      external pspw_V_APC_on
+      real*8   psi_1energy,psi_1vl_cosmo
+      external psi_1energy,psi_1vl_cosmo
+      real*8   nwpw_cosmo_EQionq,nwpw_cosmo_Eqq
+      external nwpw_cosmo_EQionq,nwpw_cosmo_Eqq
+
+      real*8   geodesic_ABC_energy,geodesic_ABC_denergy
+      external geodesic_ABC_energy,geodesic_ABC_denergy
+
+      integer  psi_get_psi_ptr,geodesic_get_U_ptr
+      external psi_get_psi_ptr,geodesic_get_U_ptr
+
+
+
+      dt = control_time_step()
+c     dte = dt/dsqrt(control_fake_mass())
+c     dte = dsqrt(control_fake_mass())/dt
+c     dte = 1.0d0
+
+      if (current_iteration.eq.1) then
+         precondition = control_precondition()
+         lin_on = pspw_Lin_HFX_on()
+         lin_on0= lin_on
+         !if (lin_on) call linesearch_maxiter_set(4)
+      end if
+
+  
+      call Pack_npack(1,npack1)
+      ispin = psi_ispin()
+      ne(1) = psi_ne(1)
+      ne(2) = psi_ne(2)
+      neall = psi_neq(1)+psi_neq(2)
+      pawexist = psp_pawexist()
+      cosmo_on  = nwpw_cosmo_on()
+      cosmo1_on = nwpw_cosmo1_on()
+      V_APC_on  = pspw_V_APC_on()
+      field_exist = pspw_charge_found().or.pspw_Efield_found()
+
+      call geodesic_ABC_init()
+
+*     **** allocate G0, S0, G1, and G2 ****
+      value = BA_push_get(mt_dcpl,npack1*neall,
+     >                     'S0',S0(2),S0(1))
+      value = value.and.
+     >        BA_push_get(mt_dcpl,npack1*neall,
+     >                     'G0',G0(2),G0(1))
+      value = value.and.
+     >        BA_push_get(mt_dcpl,npack1*neall,
+     >                     'G1',G1(2),G1(1))
+      value = value.and.
+     >        BA_push_get(mt_dcpl,npack1*neall,
+     >                     'G2',G2(2),G2(1))
+      if (.not.value) call errquit('bfgsminimizeABC:out of heap',0,
+     &       MA_ERR)
+      !call dcopy(2*npack1*neall,0.0d0,0,dcpl_mb(G0(1)),1)
+
+*     **** set ptrs ****
+      Y = psi_get_psi_ptr(1)
+      U = geodesic_get_U_ptr()
+      HY = G1(1)
+      HU = G2(1)
+
+!$OMP PARALLEL private(it,deltat,Enew0,tmin0,deltae0,deltac0)
+      call Parallel_shared_vector_zero(.true.,2*npack1*neall,
+     >                                 dcpl_mb(G0(1)))
+
+*     ***** get the initial direction ****
+      if (lin_on) call pspw_Lin_HFX_reset()
+      if (pawexist) then
+         call psi_1get_STgradient(dcpl_mb(S0(1)),dcpl_mb(G0(1)),Enew0)
+      else
+         if (precondition) then
+            call psi_1get_TMgradient(dcpl_mb(G0(1)),Enew0)
+         else
+            call psi_1get_Tgradient(dcpl_mb(G0(1)),Enew0)
+         end if
+      end if
+      call psi_1get_remainder0(Ermdr)
+!$OMP MASTER
+      E0 = Enew0
+!$OMP END MASTER
+
+      if (current_iteration.eq.1) then
+
+*        ***** use the initial gradient for the direction ****
+         if (minimizer.eq.3) then
+           call pspw_diis_init(control_lmbfgs_size(),dcpl_mb(G0(1)))
+         else
+           call pspw_lmbfgs_init(control_lmbfgs_size(),dcpl_mb(G0(1)))
+         end if
+         call Grsm_gg_Copy(npack1,neall,
+     >                      dcpl_mb(G0(1)),
+     >                      dcpl_mb(S0(1)))
+!$OMP MASTER
+         tmin  = 10*deltat_min
+!$OMP END MASTER
+      else
+         if (minimizer.eq.3) then
+           call pspw_diis(tmin,dcpl_mb(G0(1)),dcpl_mb(S0(1)))
+         else
+           call pspw_lmbfgs(tmin,dcpl_mb(G0(1)),dcpl_mb(S0(1)))
+         end if
+      end if
+
+*     ***** set to gradient if direction is assending *****
+c      call Grsm_gg_trace(npack1,neall,
+c     >                   dcpl_mb(S0(1)),
+c     >                   dcpl_mb(S0(1)),
+c     >                   kappa)
+c      call D1dB_SumAll(kappa)
+c      if (kappa.le.1.0d-10) call Grsm_gg_Copy(npack1,neall,
+c     >                                      dcpl_mb(G0(1)),
+c     >                                      dcpl_mb(S0(1)))
+
+
+
+*     ******************************************
+*     ****                                  ****
+*     **** Start of BFGS iteration loop     ****
+*     ****                                  ****
+*     ******************************************
+!$OMP MASTER
+      it_in = control_it_in()
+      tole  = control_tole()
+      tolc  = control_tolc()
+!$OMP END MASTER
+!$OMP BARRIER
+      do it=2,it_in
+
+*        **** initialize the geoedesic line data structure ****
+         call geodesic_start(dcpl_mb(S0(1)),max_sigma,dE0)
+
+*        **** Copy Hpsi_k to HY then ****
+*        **** generate Hpsi using psi_k=U and copy Hpsi_k to HU ****
+*        **** compute A,B,C, <S0|H|S0>, <U|H|S0> and <U|H|U> matrices ****
+         call geodesic_ABC_start(ispin,ne,npack1,Ermdr,
+     >                        dcpl_mb(Y), dcpl_mb(U),
+     >                        dcpl_mb(HY),dcpl_mb(HU))
+
+*        ******* line search *********
+         if ((tmin.gt.deltat_min).and.(tmin.lt.1.0d4)) then
+            deltat = tmin
+         else
+            deltat = deltat_min
+         end if
+ 20      continue
+         tmin0 = tmin
+         deltae0 = deltae
+         call nwpw_cosmo_fix_q()
+         Enew0 = linesearch(0.0d0,E0,dE0,deltat,
+     >                        geodesic_ABC_energy,
+     >                        geodesic_ABC_denergy,
+     >                        0.50d0,tmin0,deltae0,2)
+         call nwpw_cosmo_relax_q()
+!$OMP MASTER
+         tmin = tmin0
+         deltae = deltae0
+         Enew = Enew0
+!$OMP END MASTER
+!$OMP BARRIER
+
+         !*** turn off Lin HFX ****
+         if (lin_on .and.
+     >       ((dabs(deltae).lt.0.1d0*tole).or.(deltae.gt.0.0d0))) then
+!$OMP MASTER
+            lin_on = .false.
+!$OMP END MASTER
+            call pspw_Lin_HFX_off(.true.)
+            go to 20
+         end if
+         call pspw_Lin_HFX_off(.false.)
+
+         call psi_geodesic_final(tmin)
+         call psi_2toelectron()
+         deltac0 = rho_error()
+!$OMP MASTER
+         lin_on = lin_on0
+         deltac = deltac0
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+*        **** exit loop early ****
+         if ((dabs(deltae).lt.tole).and.(deltac.lt.tolc)) then
+            if (.not.precondition) go to 30
+            precondition = .false.
+         end if
+
+     
+*        **** get the new gradient - also updates densities****
+         if (lin_on) call pspw_Lin_HFX_reset()
+         if (pawexist) then
+              call psi_2get_STgradient(2,dcpl_mb(S0(1)),
+     >                                   dcpl_mb(G0(1)),Enew0)
+         else
+            if (precondition) then
+              call psi_2get_TMgradient(2,dcpl_mb(G0(1)),Enew0)
+            else
+              if (pspw_Lin_HFX_on()) then
+                 call psi_2get_Tgradient(1,dcpl_mb(G0(1)),Enew0)
+              else
+                 call psi_2get_Tgradient(2,dcpl_mb(G0(1)),Enew0)
+              end if
+            end if
+         end if
+         call psi_2get_remainder0(Ermdr)
+!$OMP MASTER
+      E0 = Enew0
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+         if (minimizer.eq.3) then
+           call pspw_diis(tmin,dcpl_mb(G0(1)),dcpl_mb(S0(1)))
+         else
+           call pspw_lmbfgs(tmin,dcpl_mb(G0(1)),dcpl_mb(S0(1)))
+         end if
+
+*        **** make psi1 <--- psi2(tmin) ****
+         call psi_2to1()
+
+      end do
+
+*     **** initialize the geoedesic line data structure ****
+      call geodesic_start(dcpl_mb(S0(1)),max_sigma,dE0)
+
+*     **** Copy Hpsi_k to HY then ****
+*     **** generate Hpsi using psi_k=U and copy Hpsi_k to HU ****
+*     **** compute A,B,C, <S0|H|S0>, <U|H|S0> and <U|H|U> matrices ****
+      call geodesic_ABC_start(ispin,ne,npack1,Ermdr,
+     >                        dcpl_mb(Y), dcpl_mb(U),
+     >                        dcpl_mb(HY),dcpl_mb(HU))
+
+*     ******* line search *********
+      if ((tmin.gt.deltat_min).and.(tmin.lt.1.0d4)) then
+         deltat = tmin
+      else
+         deltat = deltat_min
+      end if
+c      deltat = 1.0d0  !** debug **
+c      Eold = psi_geodesic_energy(0.0d0)
+ 25   continue
+      tmin0 = tmin
+      deltae0 = deltae
+      call nwpw_cosmo_fix_q()
+      Enew0 = linesearch(0.0d0,E0,dE0,deltat,
+     >                        geodesic_ABC_energy,
+     >                        geodesic_ABC_denergy,
+     >                        0.50d0,tmin0,deltae0,2)
+      call nwpw_cosmo_relax_q()
+!$OMP MASTER
+         tmin = tmin0
+         deltae = deltae0
+         Enew = Enew0
+!$OMP END MASTER
+!$OMP BARRIER
+
+      !*** turn off Lin HFX ****
+      if (lin_on .and.
+     >       ((dabs(deltae).lt.0.1d0*tole).or.(deltae.gt.0.0d0))) then
+!$OMP MASTER
+         lin_on = .false.
+!$OMP END MASTER
+         call pspw_Lin_HFX_off(.true.)
+         go to 25
+      end if
+      call pspw_Lin_HFX_off(.false.)
+
+      call psi_geodesic_final(tmin)
+      call psi_2toelectron()
+      deltac0 = rho_error()
+!$OMP MASTER
+      lin_on = lin_on0
+      deltac = deltac0
+!$OMP END MASTER
+!$OMP BARRIER
+
+ 30   CONTINUE
+         
+
+*     **** free memory ****
+      value = BA_pop_stack(G2(2))
+      value = value.and.BA_pop_stack(G1(2))
+      value = value.and.BA_pop_stack(G0(2))
+      value = value.and.BA_pop_stack(S0(2))
+      if (.not. value) 
+     >  call errquit('bfgsminimizeABC:freeing heap',0,MA_ERR)
+
+      call geodesic_ABC_finalize()
+
+      call psi_2to1()
+c      call psi_1toelectron() 
+      call rho_2to1()
+      call dng_2to1()
+c     call psi_check()
+
+      Enew0 = 0.0d0
+      if (control_version().eq.3) Enew0 = ewald_e()
+      if (control_version().eq.4) Enew0 = ion_ion_e()
+!$OMP MASTER
+      eion = Enew0
+!$OMP END MASTER
+     
+
+      Enew0    = psi_1eorbit()
+!$OMP MASTER
+      eorbit = Enew0
+!$OMP END MASTER
+
+      Enew0  = dng_1ehartree()
+!$OMP MASTER
+      ehartree = Enew0
+!$OMP END MASTER
+
+      Enew0    = rho_1exc()
+!$OMP MASTER
+      exc = Enew0
+!$OMP END MASTER
+
+      Enew0    = rho_1pxc()
+!$OMP MASTER
+      pxc = Enew0
+!$OMP END MASTER
+
+      Enew0 = psi_1ke()
+!$OMP MASTER
+      E(6)  = Enew0
+!$OMP END MASTER
+
+      Enew0 = psi_1vl()
+!$OMP MASTER
+      E(7) = Enew0
+!$OMP END MASTER
+
+      Enew0 = psi_1vnl()
+!$OMP MASTER
+      E(8) = Enew0
+!$OMP END MASTER
+!$OMP END PARALLEL
+
+*     **** Metadynamics GGA Tau potential term ****
+      if (nwpw_meta_gga_on()) then
+         pxc = pxc + psi_1meta_gga_pxc()
+      end if
+
+      E(1)  = Enew + eion
+      E(2)  = eorbit
+      E(3)  = ehartree
+      E(4)  = exc
+      E(5)  = eion
+      !E(6)  = psi_1ke()
+      !E(7)  = psi_1vl()
+      !E(8)  = psi_1vnl()
+      E(9)  = 2.0d0*ehartree
+      E(10) = pxc
+      if (pspw_qmmm_found()) then
+         e_lj     = pspw_qmmm_LJ_E()
+         e_q      = pspw_qmmm_Q_E()
+         e_spring = pspw_qmmm_spring_E()
+         E(1)  = E(1) + e_lj + e_q + e_spring
+
+         E(11) = e_lj
+         E(12) = e_q
+         E(13) = e_spring
+
+*        **** Eqm-mm energy ***
+         E(14) = pspw_qmmm_LJ_Emix()
+         E(14) = E(14) + pspw_qmmm_Q_Emix()
+         E(14) = E(14) + dng_1vl_mm()
+      end if
+
+*     **** get pspw_charge and pspw_Efield energies ****
+      if (field_exist) then
+         if (pspw_Efield_type().eq.0) then
+            E(49) = dipole_Efield_e()
+            E(50) = dipole_Efield_p()
+            E(51) = 0.0d0
+         else
+            E(49)  = psi_1v_field()
+            E(50)  = pspw_charge_Energy_ion()
+     >             + pspw_Efield_Energy_ion()
+            E(51)  = pspw_charge_Energy_charge()
+            E(1)   = E(1) + E(50) + E(51)
+         end if
+      end if
+
+*     **** paw energies ****
+      if (pawexist) then
+         E(35) = psi_1ke_atom()            !*** kinetic atom ***
+         E(36) = psp_kinetic_core()        !*** kinetic core  - independent of psi ***
+
+         E(37) = psi_1valence_core_atom()  !*** valence core energy ***
+
+         E(38) = psi_1ncmp_vloc() !*** (ncmp)*Vlocal
+         E(39) = psi_1vloc_atom() !*** Vlocal (local basis)-nv*Vsrloc+nloc*Vloc-ncmp*Vloc ***
+         ehartree_atom = psi_1hartree_atom()
+         ecmp_cmp      = psi_1hartree_cmp_cmp()
+         ecmp_pw       = psi_1hartree_cmp_pw()
+         E(40) = ehartree_atom             !*** vcoulomb atom  ***
+         E(41) = ecmp_cmp                  !*** ncmp-ncmp coulomb energy ***
+         E(42) = ecmp_pw                   !*** ncmp-pw coulomb energy ***
+
+         call psi_1xc_atom(exc_atom,pxc_atom)
+         E(43) = exc_atom                  !*** exc atom  ***
+         E(44) = pxc_atom                  !*** pxc atom  ***
+
+         E(45) = psp_ion_core()            !*** ion core energy - independent of psi ***
+      end if
+
+
+*     **** COSMO terms ****
+      if (cosmo_on) then
+
+         !*** cosmo1 ****
+         if (cosmo1_on) then
+            E(46) = psi_1vl_cosmo()
+            E(47) = nwpw_cosmo_EQionq()
+            E(48) = nwpw_cosmo_Eqq()
+
+         !*** cosmo2 ****
+         else
+            call electron_apc_energies(eapc,papc)
+            E(22) = eapc
+            E(23) = papc
+            E(46) = eapc
+            E(47) = nwpw_cosmo_EQionq() !** E(Qion|q)
+            E(48) = nwpw_cosmo_Eqq()    !** E(q|q)
+
+            !E(1)  = E(1) + E(22) - E(23) + E(47) + E(48)
+            !E(1)  = E(1) + E(22) - E(23)
+         end if
+
+      else if (V_APC_on) then
+         call electron_apc_energies(eapc,papc)
+         E(22) = eapc
+         E(23) = papc
+         !E(1)  = E(1) + eapc - papc
+      end if
+
+
+*     **** HFX terms ****
+      if (pspw_HFX()) then
+         call electron_HFX_energies(ehfx,phfx)
+         E(26) = ehfx
+         E(27) = phfx
+      end if
+
+*     **** DFT+U terms ****
+      if (psp_U_psputerm()) then
+         call electron_U_energies(ehfx,phfx)
+         E(29) =  ehfx
+         E(30) =  phfx
+      end if
+
+*     **** Metadynamics potential terms ****
+      if (meta_found()) then
+         call electron_meta_energies(ehfx,phfx)
+         E(31) =  ehfx
+         E(32) =  phfx
+      end if
+
+*     **** Dispersion energy ****
+      if (ion_disp_on()) then
+         E(33) = ion_disp_energy()
+         E(1)  = E(1) + E(33)
+      end if
+
+      return
+      end
diff --git a/src/nwpw/pspw/cgsd/bybminimize2.F b/src/nwpw/pspw/cgsd/bybminimize2.F
index 026f0643284..25f6e036e67 100644
--- a/src/nwpw/pspw/cgsd/bybminimize2.F
+++ b/src/nwpw/pspw/cgsd/bybminimize2.F
@@ -221,27 +221,30 @@ subroutine bybminimize2(E,deltae,deltac,current_iteration,
          alpha  = control_ks_alpha()
 
          ks_deltae = tole
-         value = .false.
 
-         if (rho_read) call rho_2to1()
-         call electron_gen_vall()
-         call psi_get_density(1,dbl_mb(rho_in(1)))
-         call psi_get_density(1,dbl_mb(rho_out(1)))
+         if (rho_read) then
+            call rho_2to1()
+            call psi_get_density(1,dbl_mb(rho_in(1)))
+            call psi_get_density(1,dbl_mb(rho_out(1)))
+            call psi_set_density(1,dbl_mb(rho_out(1)))
+         else
+            call psi_get_density(1,dbl_mb(rho_in(1)))
+            call psi_get_density(1,dbl_mb(rho_out(1)))
+            call electron_gen_vall()
+         end if
 
          call psi_1gen_hml()
          call psi_diagonalize_hml_assending()
          if (.not.rho_read) then
-            !call psi_1gen_hml()
-            !call psi_diagonalize_hml_assending()
             call psi_1rotate2()
             call psi_2to1()
          end if
+
          if (dohfx) call psi_1genrho()
          if (control_fractional()) then
             call psi_1assending_occupation()
-            !call psi_1define_occupation(0.0d0,.false.)
             call psi_1define_occupation(-1.0d0,.false.)
-            Enew1 = Enew1 + psi_smearcorrection()
+            !write(*,*) "FIRST Energy=",Enew1+eion
          end if
 !$OMP MASTER
          Enew_shared  = Enew1
@@ -310,6 +313,7 @@ subroutine bybminimize2(E,deltae,deltac,current_iteration,
       if (control_fractional()) 
      >   call psi_1define_occupation(-1.0d0,.false.)
 
+
 !$OMP BARRIER
 
 
diff --git a/src/nwpw/pspw/cgsd/cgmdv5.F b/src/nwpw/pspw/cgsd/cgmdv5.F
index 38d9a54dce5..e87397bc21f 100644
--- a/src/nwpw/pspw/cgsd/cgmdv5.F
+++ b/src/nwpw/pspw/cgsd/cgmdv5.F
@@ -180,6 +180,8 @@ logical function cgmdv5(rtdb,flag)
       external ion_nconstraints,ion_ndof
       logical  ion_makehmass2,control_periodic_dipole
       external ion_makehmass2,control_periodic_dipole
+      logical  control_precondition,control_fractional
+      external control_precondition,control_fractional
 
 
 *                            |************|
@@ -419,67 +421,23 @@ logical function cgmdv5(rtdb,flag)
          if (psi_ispin().eq.1) write(luout,1130) "restricted"
          if (psi_ispin().eq.2) write(luout,1130) "unrestricted"
          !if (qmmm) write(luout,1122)
-         IF (control_gga().eq.-1) THEN
-            write(luout,1131) 'off'
-         ELSE IF (control_gga().eq.0) THEN
-            write(luout,1131) 'LDA (Vosko et al) parameterization'
-         ELSE IF (control_gga().eq.10) THEN
-            write(luout,1131) 
-     >      'PBE96 (White and Bird) parameterization'
-         ELSE IF (control_gga().eq.11) THEN
-            write(luout,1131) 
-     >      'BLYP (White and Bird) parameterization'
-         ELSE IF (control_gga().eq.12) THEN
-            write(luout,1131) 
-     >      'revPBE (White and Bird) parameterization'
-         ELSE IF (control_gga().eq.13) THEN
-            write(luout,1131) 
-     >      'PBEsol (White and Bird) parameterization'
-
-         ELSE IF (control_gga().eq.110) THEN
-            write(luout,1131) 
-     >      'PBE0 (White and Bird) parameterization'
-         ELSE IF (control_gga().eq.112) THEN
-            write(luout,1131) 
-     >      'revPBE0 (White and Bird) parameterization'
-         ELSE IF (control_gga().eq.113) THEN
-            write(luout,1131) 
-     >      'BNL (White and Bird) parameterization'
-         ELSE IF (control_gga().eq.114) THEN
-            write(luout,1131) 
-     >      'HSE (White and Bird) parameterization'
-         ELSE IF (control_gga().eq.115) THEN
-            write(luout,1131) 
-     >      'B3LYP (White and Bird) parameterization'
-
-         ELSE IF (control_gga().eq.200) THEN
-            write(luout,1131) 'Hartree-Fock'
-         ELSE
-            write(luout,1131) 'unknown parameterization'
-            call errquit('bad exchange_correlation',0, INPUT_ERR)
-         END IF
+         if (control_fractional()) write(luout,1132)
+
+
+         call v_bwexc_print(luout,control_gga())
+
          call pspw_print_SIC(luout)
          call pspw_print_HFX(luout)
+         call nwpw_meta_gga_print(luout)
          if (ion_makehmass2()) write(luout,1135)
          write(luout,1140)
          do ia = 1,ion_nkatm()
-            call psp_print(ia)
-c           write(luout,1150) ia,ion_atom(ia),
-c     >                    psp_zv(ia),psp_lmax(ia)
-c           comment = psp_comment(ia)
-c           i = inp_strlen(comment)
-c           write(luout,1157) comment(1:i)
-c           write(luout,1158) psp_psp_type(ia)
-c           write(luout,1152) psp_lmax(ia)
-c           write(luout,1153) psp_locp(ia)
-c           write(luout,1154) psp_nprj(ia)
-c           if (control_version().eq.4) write(luout,1156) psp_rlocal(ia)
-c           if (psp_semicore(ia))
-c     >         write(luout,1155) psp_rcore(ia),psp_ncore(ia)
-c           write(luout,1151) (psp_rc(i,ia),i=0,psp_lmax(ia))
-c           write(luout,*)
+           call psp_print(ia)
+c           call psp_check_print(ia)
          end do
 
+
+
          icharge = -(psi_ne(1)+psi_ne(psi_ispin()))
          en(1)     = psi_ne(1)
          en(psi_ispin()) = psi_ne(psi_ispin())
@@ -571,14 +529,38 @@ logical function cgmdv5(rtdb,flag)
          end if
 
          write(luout,1270)
+         if (minimizer.eq.1) write(luout,1371)
+         if (minimizer.eq.2) write(luout,1372)
+         if (minimizer.eq.3) write(luout,1373)
+         if (minimizer.eq.4) write(luout,1374)
+         if (minimizer.eq.5) write(luout,1375)
+         if (minimizer.eq.6) write(luout,1376)
+         if (minimizer.eq.7) write(luout,1377)
+         if (minimizer.eq.8) write(luout,1378)
+         if (minimizer.eq.9) write(luout,1379)
+         if (minimizer.eq.10) write(luout,1380)
          write(luout,1280) control_time_step(),control_fake_mass()
          write(luout,1290) control_tole(),control_tolc()
          write(luout,1281) control_it_in()*control_it_out(),
      >                 control_it_in(),control_it_out()
          if ((minimizer.eq.5).or.(minimizer.eq.8)) then
            write(luout,1291)
-           if (control_ks_algorithm().eq.0) 
-     >       write(luout,1292) "conjugate gradient"
+
+           if (control_ks_algorithm().eq.-1)  then
+             if (control_precondition()) then
+                write(luout,1292)
+     >             "block preconditioned conjugate gradient"
+             else
+                write(luout,1292) "block conjugate gradient"
+             end if
+           end if
+           if (control_ks_algorithm().eq.0) then
+             if (control_precondition()) then
+                write(luout,1292) "preconditioned conjugate gradient"
+             else
+                write(luout,1292) "conjugate gradient"
+             end if
+           end if
            if (control_ks_algorithm().eq.1) 
      >       write(luout,1292) "rmm-diis"
            write(luout,1295) control_ks_maxit_orb(),
@@ -783,7 +765,9 @@ logical function cgmdv5(rtdb,flag)
 c       **** inner loop ****
         do i=1,it_in
            if (vverlet) then
-              call dcopy(3*nion,dbl_mb(fion(1)),1,dbl_mb(fion1(1)),1)
+              call Parallel_shared_vector_copy(.true.,3*nion,
+     >                                  dbl_mb(fion(1)),
+     >                                  dbl_mb(fion1(1)))
               call ion_shift21() 
            else
               call ion_shift() 
@@ -1021,6 +1005,14 @@ logical function cgmdv5(rtdb,flag)
       if (oprint) then
 
          write(luout,1300)
+         write(luout,1460)
+         if (nose) then
+            cx = Nose_r_energy() 
+            write(luout,1461) EV+ion_ke()+cx,(EV+ion_ke()+cx)/ion_nion()
+            write(luout,1462) cx,cx/ion_nion()
+         else
+            write(luout,1461) EV+ion_ke(),(Ev+ion_ke())/ion_nion()
+         end if
          write(luout,1472) ion_ke(),ion_ke()/ion_nion()
 
 *       **** write out Temperatures ****
@@ -1300,6 +1292,8 @@ logical function cgmdv5(rtdb,flag)
   
  1260 FORMAT(5X,' Ewald summation: cut radius=',F8.2,'  and',I3)
  1261 FORMAT(5X,'                   madelung=',f14.8)
+
+
  1270 FORMAT(/' technical parameters for minimizer:')
  1271 FORMAT(5x, ' translation constrained')
  1272 FORMAT(5x, ' rotation constrained')
@@ -1326,6 +1320,16 @@ logical function cgmdv5(rtdb,flag)
  1340 FORMAT(/5X, ' cooling/heatting rate= ',e12.5,' (ion)')
  1350 FORMAT(I8,2E19.10,E14.5,4F14.2,2E19.10,2F8.4)
  1360 format(100e19.10)
+ 1371 FORMAT(5X,' Grassmann conjugate gradient iteration')
+ 1372 FORMAT(5X,' Grassmann lmbfgs iteration')
+ 1373 FORMAT(5X,' Grassmann diis iteration')
+ 1374 FORMAT(5X,' Stiefel conjugate gradient iteration')
+ 1375 FORMAT(5X,' Kohn-Sham scf iteration (potential)')
+ 1376 FORMAT(5X,'Projected Grassmann lmbfgs iteration')
+ 1377 FORMAT(5X,' Stiefel lmbfgs iteration')
+ 1378 FORMAT(5X,' Kohn-Sham scf iteration (density)')
+ 1379 FORMAT(5X,' Grassmann cg (Stich linesearch) iteration')
+ 1380 FORMAT(5X,' Grassmann lmbfgs (Stich linesearch) iteration')
 
  1393 format(/' Pressure Output Generated         ')
  1394 format(/' Constant Energy Simulation                     ')
@@ -1341,16 +1345,19 @@ logical function cgmdv5(rtdb,flag)
  1410 FORMAT(10X,'=============  summary of results  =================')
  1420 FORMAT(/' final position of ions:')
  1421 FORMAT(/' final velocity of ions:')
+ 1460 FORMAT( ' AIMD Energies:')
+ 1461 FORMAT( ' Total AIMD energy       :',E19.10,' (',E15.5,'/ion)')
+ 1462 FORMAT( ' Nose thermostat energy  :',E19.10,' (',E15.5,'/ion)')
  1471 FORMAT(/' Kinetic energy (elc)    :',E19.10,' (',E15.5,'/elc)')
  1472 FORMAT( ' Kinetic energy (ion)    :',E19.10,' (',E15.5,'/ion)')
  1473 FORMAT( ' thermostat energy (elc) :',E19.10,' (',E15.5,'/elc)')
  1474 FORMAT( ' thermostat energy (ion) :',E19.10,' (',E15.5,'/ion)')
- 1480 FORMAT(' Temperature :    ',F10.1,' K (ion)')
- 1490 FORMAT('             :    ',F10.1,' K (c.o.m.)')
- 1491 FORMAT(' Temperature :    ',F10.1,' K (elc)')
- 1492 FORMAT(/' Eaverage           :    ',E19.10)
- 1493 FORMAT( ' Evariance          :    ',E19.10)
- 1494 FORMAT( ' Cv - f*kb/(2*nion) :    ',E19.10)
+ 1480 FORMAT( ' Temperature             :',F19.1,' K (ion)')
+ 1490 FORMAT( '                         :',F19.1,' K (c.o.m.)')
+ 1491 FORMAT( ' Temperature             :',F19.1,' K (elc)')
+ 1492 FORMAT( ' Eaverage                :',E19.10)
+ 1493 FORMAT( ' Evariance               :',E19.10)
+ 1494 FORMAT( ' Cv - f*kb/(2*nion)      :',E19.10)
  1600 FORMAT(/' Total PSPW energy   :',E19.10)
  1801 FORMAT(//'== Timing ==')
  1802 FORMAT(/'cputime in seconds')
diff --git a/src/nwpw/pspw/cgsd/cgminimize.F b/src/nwpw/pspw/cgsd/cgminimize.F
index d03789b53fc..f6cd976220c 100644
--- a/src/nwpw/pspw/cgsd/cgminimize.F
+++ b/src/nwpw/pspw/cgsd/cgminimize.F
@@ -514,14 +514,14 @@ subroutine cgminimize(E,deltae,deltac,current_iteration,it_in)
             E(48) = nwpw_cosmo_Eqq()    !** E(q|q)
 
             !E(1)  = E(1) + E(22) - E(23) + E(47) + E(48)
-            E(1)  = E(1) + E(22) - E(23) !*** probably NOT CORRECT ***
+            !E(1)  = E(1) + E(22) - E(23) !*** probably NOT CORRECT ***
          end if
 
       else if (V_APC_on) then
          call electron_apc_energies(eapc,papc)
          E(22) = eapc
          E(23) = papc
-         E(1)  = E(1) + eapc - papc !*** probably NOT CORRECT ***
+         !E(1)  = E(1) + eapc - papc !*** probably NOT CORRECT ***
       end if
 
 *     **** get pspw_charge and pspw_Efield energies ****
diff --git a/src/nwpw/pspw/cgsd/cgminimize2.F b/src/nwpw/pspw/cgsd/cgminimize2.F
index 9fe55444d6d..ca37492ab95 100644
--- a/src/nwpw/pspw/cgsd/cgminimize2.F
+++ b/src/nwpw/pspw/cgsd/cgminimize2.F
@@ -322,14 +322,14 @@ subroutine cgminimize2(E,deltae,deltac,current_iteration)
             E(48) = nwpw_cosmo_Eqq()    !** E(q|q)
 
             !E(1)  = E(1) + E(22) - E(23) + E(47) + E(48)
-            E(1)  = E(1) + E(22) - E(23) !*** probably NOT CORRECT ***
+            !E(1)  = E(1) + E(22) - E(23) !*** probably NOT CORRECT ***
          end if
 
       else if (V_APC_on) then
          call electron_apc_energies(eapc,papc)
          E(22) = eapc
          E(23) = papc
-         E(1)  = E(1) + eapc - papc !*** probably NOT CORRECT ***
+         !E(1)  = E(1) + eapc - papc !*** probably NOT CORRECT ***
       end if
 
 
@@ -346,10 +346,10 @@ subroutine cgminimize2(E,deltae,deltac,current_iteration)
 *     **** SIC corrections ****
       if (pspw_SIC()) then
          call electron_SIC_energies(ehsic,phsic,exsic,pxsic)        
-         E(22) = ehsic
-         E(23) = exsic
-         E(24) = phsic
-         E(25) = pxsic
+         E(16) = ehsic
+         E(17) = exsic
+         E(18) = phsic
+         E(19) = pxsic
       end if
 
 *     **** HFX terms ****
diff --git a/src/nwpw/pspw/cgsd/cgminimizeABC.F b/src/nwpw/pspw/cgsd/cgminimizeABC.F
new file mode 100644
index 00000000000..8620853d784
--- /dev/null
+++ b/src/nwpw/pspw/cgsd/cgminimizeABC.F
@@ -0,0 +1,611 @@
+c
+c     $Id$                       
+c
+
+*  ************************************************************
+*  *              MPI cgminimize ABC routine                  *
+*  *               (Fletcher-Reeves' steps)                   *
+*  *                                                          *
+*  *  This is a developing cgsdv3 parallel code wrtten for    *
+*  *  NWChem                                                  *
+*  *                                                          *
+*  ************************************************************
+  
+      subroutine cgminimizeABC(E,deltae,deltac,current_iteration,it_in)
+      implicit none
+      real*8     E(*)
+      real*8     deltae,deltac
+      integer    current_iteration
+      integer    it_in
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** local variables ****
+
+      real*8  deltat_min
+      parameter (deltat_min=1.0d-3)
+       
+c      complex*16 H0(nfft3d,nemax)
+c      complex*16 G1(nfft3d,nemax)
+      integer H0(2),R1(2),G1(2),G0(2),G2(2)
+      real*8  E0,dE0,Ermdr
+
+      logical    precondition
+      common / cgsd_block2 / precondition
+
+      real*8     sum0,sum1,sum3,scale,tole,tolc
+      real*8     ehartree,eorbit,exc,pxc,eion
+      real*8     Enew,Eold,Estart
+      common / cgsd_block / Enew,Eold,Estart
+
+      integer it
+      real*8 tmin,deltat
+      real*8 max_sigma
+
+      logical value,pawexist,field_exist
+      integer neall,npack1
+      real*8 e_lj,e_q,e_spring
+      real*8 ehfx,phfx
+      real*8 exc_atom,pxc_atom,ehartree_atom,ecmp_cmp,ecmp_pw
+      real*8 Enew0,tmin0,deltae0,deltac0
+
+      logical cosmo_on,cosmo1_on,V_APC_on
+      real*8  eapc,papc
+
+*     **** define pointers ****
+      integer Y,U,HY,HU
+      integer ispin,ne(2)
+
+*     **** external functions ****
+      integer  psi_neq,control_version,psi_ispin,psi_ne
+      real*8   control_tole,control_tolc
+      real*8   psi_geodesic_energy
+      real*8   psi_geodesic_denergy
+      real*8   rho_error
+      real*8   dng_1ehartree
+      real*8   psi_1ke
+      real*8   psi_1vl,psi_1v_field,dng_1vl_mm
+      real*8   psi_1vnl
+      real*8   rho_1exc
+      real*8   rho_1pxc
+      real*8   ewald_e,ion_ion_e
+      real*8   psi_1eorbit
+      real*8   linesearch
+   
+      external psi_neq,control_version,psi_ispin,psi_ne
+      external control_tole,control_tolc
+      external psi_geodesic_energy
+      external psi_geodesic_denergy
+      external rho_error
+      external dng_1ehartree
+      external psi_1ke
+      external psi_1vl,psi_1v_field,dng_1vl_mm
+      external psi_1vnl
+      external rho_1exc
+      external rho_1pxc
+      external ewald_e,ion_ion_e
+      external psi_1eorbit
+      external linesearch
+
+*     ***** QM/MM external functions ****
+      logical  pspw_qmmm_found
+      real*8   pspw_qmmm_LJ_E
+      real*8   pspw_qmmm_Q_E
+      real*8   pspw_qmmm_spring_E
+      external pspw_qmmm_found
+      external pspw_qmmm_LJ_E
+      external pspw_qmmm_Q_E
+      external pspw_qmmm_spring_E
+      real*8   pspw_qmmm_LJ_Emix,pspw_qmmm_Q_Emix
+      external pspw_qmmm_LJ_Emix,pspw_qmmm_Q_Emix
+
+*     ***** pspw_charge external functions ****
+      logical  pspw_charge_found
+      external pspw_charge_found
+      real*8   pspw_charge_Energy_ion,pspw_charge_Energy_charge
+      external pspw_charge_Energy_ion,pspw_charge_Energy_charge
+      logical  pspw_Efield_found
+      external pspw_Efield_found
+      integer  pspw_Efield_type
+      external pspw_Efield_type
+      real*8   pspw_Efield_Energy_ion
+      external pspw_Efield_Energy_ion
+      real*8   dipole_Efield_e,dipole_Efield_p
+      external dipole_Efield_e,dipole_Efield_p
+
+*     ***** PAW functions ****
+      logical  psp_pawexist
+      real*8   psp_kinetic_core,psi_1ke_atom
+      real*8   psi_1ncmp_vloc,psi_1vloc_atom
+      real*8   psp_ion_core,psi_1valence_core_atom,psi_1hartree_atom
+      real*8   psi_1hartree_cmp_cmp,psi_1hartree_cmp_pw
+      external psp_pawexist
+      external psp_kinetic_core,psi_1ke_atom
+      external psi_1ncmp_vloc,psi_1vloc_atom
+      external psp_ion_core,psi_1valence_core_atom,psi_1hartree_atom
+      external psi_1hartree_cmp_cmp,psi_1hartree_cmp_pw
+
+      logical  control_precondition,pspw_HFX,psp_U_psputerm,meta_found
+      external control_precondition,pspw_HFX,psp_U_psputerm,meta_found
+      logical  nwpw_meta_gga_on,ion_disp_on
+      external nwpw_meta_gga_on,ion_disp_on
+      real*8   psi_1meta_gga_pxc,ion_disp_energy
+      external psi_1meta_gga_pxc,ion_disp_energy
+      real*8   psi_1energy
+      external psi_1energy
+
+      logical  nwpw_cosmo_on,nwpw_cosmo1_on,pspw_V_APC_on
+      external nwpw_cosmo_on,nwpw_cosmo1_on,pspw_V_APC_on
+      real*8   psi_1vl_cosmo,nwpw_cosmo_EQionq,nwpw_cosmo_Eqq
+      external psi_1vl_cosmo,nwpw_cosmo_EQionq,nwpw_cosmo_Eqq
+
+      real*8   geodesic_ABC_energy,geodesic_ABC_denergy
+      external geodesic_ABC_energy,geodesic_ABC_denergy
+
+      integer  psi_get_psi_ptr,geodesic_get_U_ptr
+      external psi_get_psi_ptr,geodesic_get_U_ptr
+
+  
+      ispin = psi_ispin()
+      ne(1) = psi_ne(1)
+      ne(2) = psi_ne(2)
+      call Pack_npack(1,npack1)
+      neall = psi_neq(1)+psi_neq(2)
+      pawexist = psp_pawexist()
+      cosmo_on  = nwpw_cosmo_on()
+      cosmo1_on = nwpw_cosmo1_on()
+      V_APC_on  = pspw_V_APC_on()
+      field_exist = pspw_charge_found().or.pspw_Efield_found()
+
+      Estart = Enew
+      if (current_iteration.eq.1) then
+         precondition = control_precondition()
+      end if
+
+      call geodesic_ABC_init()
+
+*     **** allocate H0, G1, and R1 ****
+      value = BA_alloc_get(mt_dcpl,npack1*neall,
+     >                     'H0',H0(2),H0(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dcpl,npack1*neall,
+     >                     'G0',G0(2),G0(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dcpl,npack1*neall,
+     >                     'G1',G1(2),G1(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dcpl,npack1*neall,
+     >                     'G2',G2(2),G2(1))
+      if (pawexist) then
+         value = value.and.
+     >           BA_alloc_get(mt_dcpl,npack1*neall,
+     >                        'R1',R1(2),R1(1))
+      end if
+      if (.not. value) call errquit('cgminimize:out of heap memory',0,
+     &       MA_ERR)
+
+
+*     **** set ptrs ****
+      Y = psi_get_psi_ptr(1)
+      U = geodesic_get_U_ptr()
+      HY = G0(1)
+      HU = G2(1)
+
+
+!$OMP PARALLEL private(it,deltat,Enew0,tmin0,deltae0,deltac0)
+      call Parallel_shared_vector_zero(.true.,2*npack1*neall,
+     >                                 dcpl_mb(G1(1)))
+
+*     ***** get the initial gradient and direction ****
+      call pspw_Lin_HFX_reset()
+      if (pawexist) then
+         call psi_1get_STgradient(dcpl_mb(R1(1)),dcpl_mb(G1(1)),Enew0)
+         call Grsm_gg_trace(npack1,neall,
+     >                      dcpl_mb(G1(1)),
+     >                      dcpl_mb(R1(1)),sum1)
+      else
+         if (precondition) then
+            call psi_1get_TMgradient(dcpl_mb(G1(1)),Enew0)
+         else
+            call psi_1get_Tgradient(dcpl_mb(G1(1)),Enew0)
+         end if
+         call Grsm_gg_trace(npack1,neall,
+     >                      dcpl_mb(G1(1)),
+     >                      dcpl_mb(G1(1)),sum1)
+      end if
+      call psi_1get_remainder0(Ermdr)
+      !write(*,*) "ABC it, E,Ermdr=",0,Enew0,Ermdr
+!$OMP MASTER
+      E0 = Enew0
+!$OMP END MASTER
+      call D1dB_SumAll(sum1)
+
+      call Grsm_gg_Copy(npack1,neall,
+     >                   dcpl_mb(G1(1)),
+     >                   dcpl_mb(H0(1)))
+
+
+*     ******************************************
+*     ****                                  ****
+*     **** Start of conjugate gradient loop ****
+*     ****                                  ****
+*     ******************************************
+      !it_in = control_it_in()
+!$OMP MASTER
+      tole  = control_tole()
+      tolc  = control_tolc()
+      tmin  = deltat_min
+!$OMP END MASTER
+      do it=2,it_in
+
+*        **** initialize the geoedesic line data structure ****
+         call geodesic_start(dcpl_mb(H0(1)),max_sigma,dE0)
+
+
+*        **** Copy Hpsi_k to HY then ****
+*        **** generate Hpsi using psi_k=U and copy Hpsi_k to HU ****
+*        **** compute A,B,C, <S0|H|S0>, <U|H|S0> and <U|H|U> matrices ****
+         call geodesic_ABC_start(ispin,ne,npack1,Ermdr,
+     >                        dcpl_mb(Y), dcpl_mb(U),
+     >                        dcpl_mb(HY),dcpl_mb(HU))
+
+*        ******* line search *********
+         if (tmin.gt.deltat_min) then
+            deltat = tmin
+         else
+            deltat = deltat_min
+         end if
+         tmin0   = tmin
+         deltae0 = deltae
+         call nwpw_cosmo_fix_q()
+c         Enew0 = linesearch(0.0d0,E0,dE0,deltat,
+c     >                        psi_geodesic_energy,
+c     >                        psi_geodesic_denergy,
+c     >                        tole,tmin0,deltae0,1)
+         Enew0 = linesearch(0.0d0,E0,dE0,deltat,
+     >                        geodesic_ABC_energy,
+     >                        geodesic_ABC_denergy,
+     >                        tole,tmin0,deltae0,1)
+c        Enew = linesearch(0.0d0,E0,dE0,deltat,
+c    >                        psi_geodesic_energy,
+c    >                        psi_geodesic_denergy,
+c    >                        0.5d0,tmin,deltae,2)
+         call nwpw_cosmo_relax_q()
+!$OMP MASTER
+         tmin = tmin0
+         deltae = deltae0
+         Enew = Enew0
+!$OMP END MASTER
+!$OMP BARRIER
+         call psi_geodesic_final(tmin)
+         call psi_2toelectron() 
+         deltac0 = rho_error()
+!$OMP MASTER
+         deltac = deltac0
+!$OMP END MASTER
+!$OMP BARRIER
+
+
+*        **** exit loop early ****
+         if ((dabs(deltae).lt.tole).and.(deltac.lt.tolc)) then
+            if (.not.precondition)  go to 30
+            precondition = .false.
+         end if
+   
+
+*        **** transport the previous search directions ****
+         call psi_1geodesic_transport(tmin,dcpl_mb(H0(1)))
+
+
+*        **** make psi1 <--- psi2(tmin) ****
+         call psi_2to1()
+c         call rho_2to1()
+c         call dng_2to1()
+
+*        **** get the new gradient - also updates densities****
+         call pspw_Lin_HFX_reset()
+         sum0  = sum1
+         if (pawexist) then
+            call psi_1get_STgradient(dcpl_mb(R1(1)),dcpl_mb(G1(1)),
+     >                               Enew0)
+            call Grsm_gg_trace(npack1,neall,
+     >                         dcpl_mb(G1(1)),
+     >                         dcpl_mb(R1(1)),sum1)
+         else
+            if (precondition) then
+              call psi_1get_TMgradient(dcpl_mb(G1(1)),Enew0)
+            else
+              call psi_1get_Tgradient(dcpl_mb(G1(1)),Enew0)
+            end if
+            call Grsm_gg_trace(npack1,neall,
+     >                           dcpl_mb(G1(1)),
+     >                           dcpl_mb(G1(1)),
+     >                           sum1)
+         end if
+         call psi_1get_remainder0(Ermdr)
+      !write(*,*) "ABC it, E,Ermdr=",it,Enew0,Ermdr
+!$OMP MASTER
+        E0 = Enew0
+!$OMP END MASTER
+         call D1dB_SumAll(sum1)
+
+
+*        **** the new direction using Fletcher-Reeves ****
+         if ( (dabs(deltae).le.(1.0d-2)).and.
+     >        (tmin.gt.deltat_min)) then
+
+!$OMP MASTER
+           if (sum0.gt.1.0d-9) then
+c              scale = sum3/sum0
+              scale = sum1/sum0
+           else
+              scale = 0.0d0
+           end if
+!$OMP END MASTER
+!$OMP BARRIER
+
+           call Grsm_gg_dScale1(npack1,neall,scale,
+     >                         dcpl_mb(H0(1)))
+           call Grsm_ggg_Sum2(npack1,neall,
+     >                       dcpl_mb(G1(1)),
+     >                       dcpl_mb(H0(1)))
+
+
+*          ***** set to gradient if direction is assending *****
+*          call Grsm_gg_trace(neall,H0,G1,kappa)
+*          if (kappa.le.0.0d0) call Grsm_gg_Copy(neall,G1,H0)
+
+*        **** the new direction using steepest-descent ****
+         else
+              call Grsm_gg_Copy(npack1,neall,
+     >                          dcpl_mb(G1(1)),
+     >                          dcpl_mb(H0(1)))
+         end if
+
+
+      end do
+
+*     **** initialize the geoedesic line data structure ****
+      call geodesic_start(dcpl_mb(H0(1)),max_sigma,dE0)
+
+*     **** Copy Hpsi_k to HY then ****
+*     **** generate Hpsi using psi_k=U and copy Hpsi_k to HU ****
+*     **** compute A,B,C, <S0|H|S0>, <U|H|S0> and <U|H|U> matrices ****
+      call geodesic_ABC_start(ispin,ne,npack1,Ermdr,
+     >                        dcpl_mb(Y), dcpl_mb(U),
+     >                        dcpl_mb(HY),dcpl_mb(HU))
+
+      eapc = geodesic_ABC_energy(0.0d0)
+      write(*,*) "ABC Ermdr=",Ermdr
+      write(*,*) "ABC Egeo =",eapc
+
+
+*     ******* line search *********
+      if (tmin.gt.deltat_min) then
+         deltat = tmin
+      else
+         deltat = deltat_min
+      end if
+      tmin0   = tmin
+      deltae0 = deltae
+      call nwpw_cosmo_fix_q()
+c      Enew0 = linesearch(0.0d0,E0,dE0,deltat,
+c     >                        psi_geodesic_energy,
+c     >                        psi_geodesic_denergy,
+c     >                        tole,tmin0,deltae0,1)
+      Enew0 = linesearch(0.0d0,E0,dE0,deltat,
+     >                        geodesic_ABC_energy,
+     >                        geodesic_ABC_denergy,
+     >                        tole,tmin0,deltae0,1)
+      call nwpw_cosmo_relax_q()
+!$OMP MASTER
+         tmin = tmin0
+         deltae = deltae0
+         Enew = Enew0
+!$OMP END MASTER
+!$OMP BARRIER
+      call psi_geodesic_final(tmin)
+      call psi_2toelectron() 
+      deltac0 = rho_error()
+!$OMP MASTER
+         deltac = deltac0
+!$OMP END MASTER
+
+ 30   call psi_2to1()
+c      call psi_1toelectron() 
+      !Enew = psi_1energy() 
+      call rho_2to1()
+      call dng_2to1()
+c     call psi_check()
+      !write(*,*) "Elast=",Enew
+
+      Enew0 = 0.0d0
+      if (control_version().eq.3) Enew0 = ewald_e()
+      if (control_version().eq.4) Enew0 = ion_ion_e()
+!OMP MASTER
+      eion = Enew0
+!OMP END MASTER
+
+      Enew0    = psi_1eorbit()
+!OMP MASTER
+      eorbit   = Enew0
+!OMP END MASTER
+
+      Enew0    = dng_1ehartree()
+!OMP MASTER
+      ehartree = Enew0
+!OMP END MASTER
+
+      Enew0    = rho_1exc()
+!OMP MASTER
+      exc      = Enew0
+!OMP END MASTER
+
+      Enew0    = rho_1pxc()
+!OMP MASTER
+      pxc      = Enew0
+!OMP END MASTER
+
+      Enew0 = psi_1ke()
+!$OMP MASTER
+      E(6)  = Enew0
+!$OMP END MASTER
+
+      Enew0 = psi_1vl()
+!$OMP MASTER
+      E(7) = Enew0
+!$OMP END MASTER
+
+      Enew0 = psi_1vnl()
+!$OMP MASTER
+      E(8) = Enew0
+!$OMP END MASTER
+
+!$OMP END PARALLEL
+
+*     **** Metadynamics GGA Tau potential term ****
+      if (nwpw_meta_gga_on()) then
+         pxc = pxc + psi_1meta_gga_pxc()
+      end if
+
+      E(1)  = Enew + eion
+      E(2)  = eorbit
+      E(3)  = ehartree
+      E(4)  = exc
+      E(5)  = eion
+      !E(6)  = psi_1ke()
+      !E(7)  = psi_1vl()
+      !E(8)  = psi_1vnl()
+      E(9)  = 2.0d0*ehartree
+      E(10) = pxc
+
+*     **** set pspw_qmmm energies ****
+      if (pspw_qmmm_found()) then
+         e_lj     = pspw_qmmm_LJ_E()
+         e_q      = pspw_qmmm_Q_E()
+         e_spring = pspw_qmmm_spring_E()
+         E(1)  = E(1) + e_lj + e_q + e_spring
+
+         E(11) = e_lj
+         E(12) = e_q
+         E(13) = e_spring
+
+*        **** Eqm-mm energy ***
+         E(14) = pspw_qmmm_LJ_Emix()
+         E(14) = E(14) + pspw_qmmm_Q_Emix()
+         E(14) = E(14) + dng_1vl_mm()
+
+      end if
+
+*     **** paw energies ****
+      if (pawexist) then
+         E(35) = psi_1ke_atom()            !*** kinetic atom ***
+         E(36) = psp_kinetic_core()        !*** kinetic core  - independent of psi ***
+
+         E(37) = psi_1valence_core_atom()  !*** valence core energy ***
+
+         E(38) = psi_1ncmp_vloc() !*** (ncmp)*Vlocal
+         E(39) = psi_1vloc_atom() !*** Vlocal (local basis)-nv*Vsrloc+nloc*Vloc-ncmp*Vloc ***
+         ehartree_atom = psi_1hartree_atom()
+         ecmp_cmp      = psi_1hartree_cmp_cmp()
+         ecmp_pw       = psi_1hartree_cmp_pw()
+         E(40) = ehartree_atom             !*** vcoulomb atom  ***
+         E(41) = ecmp_cmp                  !*** ncmp-ncmp coulomb energy ***
+         E(42) = ecmp_pw                   !*** ncmp-pw coulomb energy ***
+
+         call psi_1xc_atom(exc_atom,pxc_atom)
+         E(43) = exc_atom                  !*** exc atom  ***
+         E(44) = pxc_atom                  !*** pxc atom  ***
+
+         E(45) = psp_ion_core()            !*** ion core energy - independent of psi ***
+
+      end if
+
+*     **** COSMO terms ****
+      if (cosmo_on) then
+
+         !*** cosmo1 ****
+         if (cosmo1_on) then
+            E(46) = psi_1vl_cosmo()
+            E(47) = nwpw_cosmo_EQionq()
+            E(48) = nwpw_cosmo_Eqq()
+
+         !*** cosmo2 ****
+         else
+            call electron_apc_energies(eapc,papc)
+            E(22) = eapc
+            E(23) = papc
+            E(46) = eapc
+            E(47) = nwpw_cosmo_EQionq() !** E(Qion|q)
+            E(48) = nwpw_cosmo_Eqq()    !** E(q|q)
+
+            !E(1)  = E(1) + E(22) - E(23) + E(47) + E(48)
+            !E(1)  = E(1) + E(22) - E(23) !*** probably NOT CORRECT ***
+         end if
+
+      else if (V_APC_on) then
+         call electron_apc_energies(eapc,papc)
+         E(22) = eapc
+         E(23) = papc
+         !E(1)  = E(1) + eapc - papc !*** probably NOT CORRECT ***
+      end if
+
+*     **** get pspw_charge and pspw_Efield energies ****
+      if (field_exist) then
+         if (pspw_Efield_type().eq.0) then
+            E(49) = dipole_Efield_e()
+            E(50) = dipole_Efield_p()
+            E(51) = 0.0d0
+         else
+            E(49)  = psi_1v_field()
+            E(50)  = pspw_charge_Energy_ion()
+     >             + pspw_Efield_Energy_ion()
+            E(51)  = pspw_charge_Energy_charge()
+            E(1)   = E(1) + E(50) + E(51)
+         end if
+      end if
+
+*     **** HFX terms ****
+      if (pspw_HFX()) then
+         call electron_HFX_energies(ehfx,phfx)
+         E(26) = ehfx
+         E(27) = phfx
+      end if
+
+*     **** DFT+U terms ****
+      if (psp_U_psputerm()) then
+         call electron_U_energies(ehfx,phfx)
+         E(29) =  ehfx
+         E(30) =  phfx
+      end if
+
+*     **** Metadynamics potential terms ****
+      if (meta_found()) then
+         call electron_meta_energies(ehfx,phfx)
+         E(31) =  ehfx
+         E(32) =  phfx
+      end if
+
+*     **** Dispersion energy ****
+      if (ion_disp_on()) then
+         E(33) = ion_disp_energy()
+         E(1)  = E(1) + E(33)
+      end if
+
+
+      value = BA_free_heap(G2(2))
+      value = value.and.BA_free_heap(G1(2))
+      value = value.and.BA_free_heap(G0(2))
+      value = value.and.BA_free_heap(H0(2))
+      if (pawexist) 
+     >   value = value.and.BA_free_heap(R1(2))
+      if (.not. value) 
+     >  call errquit('cgminimizeABC:freeing heap',0,MA_ERR)
+
+      call geodesic_ABC_finalize()
+
+      return
+      end
+ 
+
diff --git a/src/nwpw/pspw/cgsd/cgsd_energy.F b/src/nwpw/pspw/cgsd/cgsd_energy.F
index 91bc9f1eef8..f48efd7835a 100644
--- a/src/nwpw/pspw/cgsd/cgsd_energy.F
+++ b/src/nwpw/pspw/cgsd/cgsd_energy.F
@@ -63,21 +63,25 @@ real*8 function cgsd_energy(newpsi)
       external    control_symmetry,control_version
       logical  ion_disp_on,nwpw_cosmo_on,nwpw_cosmo_firsttime
       external ion_disp_on,nwpw_cosmo_on,nwpw_cosmo_firsttime
-      real*8   nwpw_cosmo_screen
-      external nwpw_cosmo_screen
+      logical  nwpw_born_on
+      external nwpw_born_on
+      real*8   nwpw_cosmo_screen,nwpw_born_screen
+      external nwpw_cosmo_screen,nwpw_born_screen
 
       logical  control_hess_model,pspw_Efield_found
       external control_hess_model,pspw_Efield_found
       real*8   ion_hess_energy
       external ion_hess_energy
-      real*8   psi_1energy,control_gas_energy
-      external psi_1energy,control_gas_energy
+      real*8   psi_1energy,control_gas_energy,psi_2energy
+      external psi_1energy,control_gas_energy,psi_2energy
       logical  pspw_V_APC_on
       external pspw_V_APC_on
       logical  control_use_fractional_rho,psi_try_read_density
       external control_use_fractional_rho,psi_try_read_density
       integer  pspw_Efield_type
       external pspw_Efield_type
+      real*8   ewald_e,psi_hml_value
+      external ewald_e,psi_hml_value
 
       !**** hack for implementing hessian energy model ****
       if (control_hess_model()) then
@@ -120,6 +124,8 @@ real*8 function cgsd_energy(newpsi)
          if (minimizer.eq.6) write(luout,1311)
          if (minimizer.eq.7) write(luout,1312)
          if (minimizer.eq.8) write(luout,1313)
+         if (minimizer.eq.9) write(luout,1315)
+         if (minimizer.eq.10) write(luout,1316)
          call util_flush(luout)
       end if
 
@@ -148,14 +154,15 @@ real*8 function cgsd_energy(newpsi)
          call pspw_Lin_HFX_reset()
          if (minimizer.lt.4) call sdminimize(15)
          call bybminimize0()
-c         if (control_fractional()) then
-c            call psi_1toelectron()
-c            call psi_1gen_hml()
-c            call psi_diagonalize_hml_assending()
-c            call psi_1rotate2()
-c            call psi_2to1()
-c            call psi_1define_occupation(-1.0d0,.false.)
-c         end if
+         if (control_fractional()) then
+            call psiocc_1to2()
+            call psi_1toelectron()
+            call psi_1gen_hml()
+            call psi_diagonalize_hml_assending()
+            call psi_1rotate2()
+            call psi_2to1()
+            call psi_1define_occupation(-1.0d0,.false.)
+         end if
       end if
 
    2  continue
@@ -242,6 +249,14 @@ real*8 function cgsd_energy(newpsi)
                  call nwpw_message(2)
               end if
            end if
+
+         else if (minimizer.eq.9) then
+           bfgscount = bfgscount + 1
+           call cgminimizeABC(E,deltae,deltac,bfgscount,it_in)
+
+         else if (minimizer.eq.10) then
+           bfgscount = bfgscount + 1
+           call bfgsminimizeABC(E,deltae,deltac,bfgscount,minimizer)
          end if
 
          if ((dabs(deltae).gt.dabs(deltae_old)).or.
@@ -403,8 +418,8 @@ real*8 function cgsd_energy(newpsi)
          write(luout,1450) E(3),E(3)/neall
          write(luout,1460) E(4),E(4)/neall
          if (pspw_SIC()) then
-           write(luout,1455) E(22),E(22)/neall
-           write(luout,1456) E(23),E(23)/neall
+           write(luout,1455) E(16),E(16)/neall
+           write(luout,1456) E(17),E(17)/neall
          end if
          if (pspw_HFX()) then
            write(luout,1457) E(26),E(26)/neall
@@ -436,8 +451,8 @@ real*8 function cgsd_energy(newpsi)
          write(luout,1496) E(9),E(9)/neall
          write(luout,1497) E(10),E(10)/neall
          if (pspw_SIC())  then
-           write(luout,1499) E(24),E(24)/neall
-           write(luout,1501) E(25),E(25)/neall
+           write(luout,1499) E(18),E(18)/neall
+           write(luout,1501) E(19),E(19)/neall
          end if
          if (pspw_HFX())  then
            write(luout,1502) E(27),E(27)/neall
@@ -625,6 +640,25 @@ real*8 function cgsd_energy(newpsi)
          end if
       end if
 
+*     **** write out extended Born solvation energies ****
+      if (nwpw_born_on()) then
+         if (pspw_V_APC_on()) then
+            Egas = control_gas_energy()
+            if (oprint) then
+               write(luout,1740)
+               write(luout,1741) nwpw_born_screen()
+               write(luout,1745) E(22),E(22)*27.2116d0*23.06d0
+               if (dabs(Egas).gt.1.0d-6)
+     >            write(luout,1746) E(1)-Egas,
+     >                             (E(1)-Egas)*27.2116d0*23.06d0
+               call nwpw_born_print(luout,Egas,E(1))
+            end if
+         else
+            call rho_1dngen_APC()
+            call pspw_print_APC(luout)
+         end if
+      end if
+
       if (control_symmetry().gt.0) call psi_ab_kill_irrep_names()
       if (control_fractional()) call psi_1assending_occupation()
 
@@ -650,8 +684,8 @@ real*8 function cgsd_energy(newpsi)
       value = value.and.btdb_put(rtdb,'pspw:E_ewald',   mt_dbl,1,E(5))
       value = value.and.btdb_put(rtdb,'pspw:E_local',   mt_dbl,1,E(7))
       value = value.and.btdb_put(rtdb,'pspw:E_nonlocal',mt_dbl,1,E(8))
-      value = value.and.btdb_put(rtdb,'pspw:E_hsic',    mt_dbl,1,E(22))
-      value = value.and.btdb_put(rtdb,'pspw:E_xcsic',   mt_dbl,1,E(23))
+      value = value.and.btdb_put(rtdb,'pspw:E_hsic',    mt_dbl,1,E(16))
+      value = value.and.btdb_put(rtdb,'pspw:E_xcsic',   mt_dbl,1,E(17))
       value = value.and.btdb_put(rtdb,'pspw:E_hfx',     mt_dbl,1,E(26))
       value = value.and.btdb_put(rtdb,'pspw:E_dftu',    mt_dbl,1,E(29))
       value = value.and.btdb_put(rtdb,'pspw:E_disp',    mt_dbl,1,E(33))
@@ -714,6 +748,8 @@ real*8 function cgsd_energy(newpsi)
  1312 FORMAT(10X,'============= Stiefel lmbfgs iteration =============')
  1313 FORMAT(10X,'======== Kohn-Sham scf iteration (density) =========')
  1314 FORMAT(10X,'======== Kohn-Sham scf iteration failed    =========')
+ 1315 FORMAT(10X,'==== Grassmann cg (Stich linesearch) iteration  ====')
+ 1316 FORMAT(10X,'===== Grassmann lmbfgs (Stich l.s.) iteration  =====')
  1320 FORMAT(' number of electrons: spin up=',F11.5,'  down=',F11.5,A)
  1321 FORMAT(' total charge of system:',F11.5,A)
  1322 FORMAT('     plane-wave part:         ',F11.5,'       ',F11.5,A)
@@ -815,6 +851,14 @@ real*8 function cgsd_energy(newpsi)
 c 1736 FORMAT(5x,' solvation energy (w/  QM polarization) :',E19.10,
 c     >   /45x,' (',F8.3,' kcal/mol)')
 
+ 1740 FORMAT(/' extended Born solvation energies:')
+ 1741 FORMAT(5x,' screen=(epsilon-1)/(epsilon):',F11.6)
+ 1745 FORMAT(5x,' solvation energy (w/o QM polarization) :',E19.10,
+     >   ' (',F8.3,' kcal/mol)')
+ 1746 FORMAT(5x,' solvation energy (w/  QM polarization) :',E19.10,
+     >   ' (',F8.3,' kcal/mol)')
+
+
 
  1800 FORMAT(/' Charge+Electric Field Energies')
  1801 FORMAT( ' ------------------------------')
@@ -865,7 +909,7 @@ subroutine psi_printeigs_debug()
       end if
 
       return
- 1511 FORMAT(2(E18.7,' (',F8.3,'eV)  occ=',F5.3))
+ 1511 FORMAT(2(E18.7,' (',F8.3,'eV)  occ=',e18.12))
       end
          
 
diff --git a/src/nwpw/pspw/cgsd/cgsd_excited.F b/src/nwpw/pspw/cgsd/cgsd_excited.F
index b1342072fb2..351f70b2b26 100644
--- a/src/nwpw/pspw/cgsd/cgsd_excited.F
+++ b/src/nwpw/pspw/cgsd/cgsd_excited.F
@@ -219,3 +219,93 @@ subroutine cgsd_excited()
       end
 
 
+
+
+
+*     ***************************
+*     *                         *
+*     *       cgsd_response     *
+*     *                         *
+*     ***************************
+      subroutine cgsd_response()
+      implicit none
+
+#include "btdb.fh"
+#include "stdio.fh"
+
+      logical newpsi
+      integer MASTER
+      parameter (MASTER=0)
+
+      logical stalled,value,gvirtual,bvirtual,confine,oprint,gci
+      integer taskid
+      integer minimizer,gfac
+      integer i,j,ms,neall,NN
+      integer nexcited(2),ispin
+      integer it_in,it_out,icount,bfgscount
+      real*8  EV,virial
+      real*8  tole,tolc,deltae,deltac,deltae_old
+      real*8  cx,cy,cz
+      real*8  gx,gy,gz
+      real*8  en(2)
+      integer rtdb
+
+
+*     **** external functions ****
+      logical     qpsi_initialize,qpsi_finalize,control_check_q_orbitals
+      external    qpsi_initialize,qpsi_finalize,control_check_q_orbitals
+      integer     control_rtdb,psi_ne
+      external    control_rtdb,psi_ne
+      integer     control_symmetry,control_mapping1d,psi_ispin
+      external    control_symmetry,control_mapping1d,psi_ispin
+      character*4 psi_ab_irrep_name
+      external    psi_ab_irrep_name
+
+      logical     band_reformat_c_qwvfnc
+      external    band_reformat_c_qwvfnc
+      integer     qpsi_get_version
+      external    qpsi_get_version
+
+      call Parallel_taskid(taskid)
+      oprint = (taskid.eq.MASTER)
+
+      neall = psi_ne(1) + psi_ne(2)
+
+      if (neall.gt.0) then
+
+*        **** calculating repsonse orbitals ****
+         if (oprint) write(luout,1301)
+
+*           **** read in q wavefunctions and initialize qpsi ****
+         if (.not.control_check_q_orbitals()) then
+            call qpsi_new()
+            newpsi = .true.
+         else
+            newpsi = .false.
+
+*           **** convert from band format to pspw format ****
+            if (qpsi_get_version().eq.5) then
+              newpsi = .true.
+              value = btdb_parallel(.false.)
+              if (taskid.eq.MASTER) then
+                value= band_reformat_c_qwvfnc(1)
+              end if
+              value = btdb_parallel(.true.)
+            end if
+
+         end if
+
+*        **** initialize q wavefunctions ***
+         value = qpsi_initialize()
+
+*        **** write out q wavefunctions ***
+         value = qpsi_finalize(.true.)
+      end if
+
+      return
+ 1301 FORMAT(//'== Reponse Orbital Calculation =='/)
+ 1500 FORMAT(/' virtual orbital energies:')
+ 1510 FORMAT(2(E18.7,' (',F8.3,'eV)'))
+ 1512 FORMAT(2(E18.7,' (',F8.3,'eV)',A4))
+      end
+
diff --git a/src/nwpw/pspw/cgsd/cgsd_noit_energy.F b/src/nwpw/pspw/cgsd/cgsd_noit_energy.F
index 7ff84506b6d..f2fdab5b454 100644
--- a/src/nwpw/pspw/cgsd/cgsd_noit_energy.F
+++ b/src/nwpw/pspw/cgsd/cgsd_noit_energy.F
@@ -18,7 +18,7 @@ real*8 function cgsd_noit_energy()
       integer MASTER,taskid
       parameter (MASTER=0)
 
-      logical stalled,value,oprint,psitmp
+      logical stalled,value,oprint,psitmp,field_exist
       integer minimizer
       integer i,j,ms,neall,NN
       integer it_in,it_out,icount,bfgscount
@@ -27,7 +27,7 @@ real*8 function cgsd_noit_energy()
       real*8  cx,cy,cz
       real*8  gx,gy,gz
       real*8  en(2),en1(2),en2(2)
-      real*8  E(50),scal,sumall,Egas
+      real*8  E(60),scal,sumall,Egas
       integer rtdb,tmp1(2),nx,ny,nz,n2ft3d
 
 
@@ -64,6 +64,10 @@ real*8 function cgsd_noit_energy()
       external control_hess_model,nwpw_cosmo_on,pspw_V_APC_on
       real*8   ion_hess_energy,nwpw_cosmo_screen,control_gas_energy
       external ion_hess_energy,nwpw_cosmo_screen,control_gas_energy
+      logical  pspw_Efield_found
+      external pspw_Efield_found
+      integer  pspw_Efield_type
+      external pspw_Efield_type
 
       if (control_hess_model()) then
          cgsd_noit_energy = ion_hess_energy()
@@ -74,6 +78,7 @@ real*8 function cgsd_noit_energy()
       call Parallel_taskid(taskid)
       oprint = ((taskid.eq.MASTER).and.control_print(print_medium))
 
+      field_exist = pspw_charge_found().or.pspw_Efield_found()
 
 *     **** generate phaze factors and local psp and core density ****
       call dcopy(50,0.0d0,0,E,1)
@@ -160,13 +165,19 @@ real*8 function cgsd_noit_energy()
      >                        (E(1)-E(11))/ion_nion()
          end if
 
-         if (pspw_charge_found()) then
+         if (field_exist) then
             write(luout,1431)
             write(luout,1432)
-            write(luout,1433) (E(1)-E(19)-E(20)-E(21)),
-     >         (E(1)-E(19)-E(20)-E(21))/ion_nion()
+            if (pspw_Efield_type().eq.0) then
+               write(luout,1433) (E(1)-E(49)-E(51)),
+     >         (E(1)-E(49)-E(51))/ion_nion()
+            else
+               write(luout,1433) (E(1)-E(49)-E(50)-E(51)),
+     >         (E(1)-E(49)-E(50)-E(51))/ion_nion()
+            end if
          end if
 
+
          !*** write-out total paw energy - includes core energies ***
          if (psp_pawexist())
      >      write(luout,1434) (E(1)+E(36)+E(45)),
@@ -177,8 +188,8 @@ real*8 function cgsd_noit_energy()
          write(luout,1450) E(3),E(3)/neall
          write(luout,1460) E(4),E(4)/neall
          if (pspw_SIC()) then
-           write(luout,1455) E(22),E(22)/neall
-           write(luout,1456) E(23),E(23)/neall
+           write(luout,1455) E(16),E(16)/neall
+           write(luout,1456) E(17),E(17)/neall
          end if
          if (pspw_HFX()) then
            write(luout,1457) E(26),E(26)/neall
@@ -201,8 +212,8 @@ real*8 function cgsd_noit_energy()
          write(luout,1496) E(9),E(9)/neall
          write(luout,1497) E(10),E(10)/neall
          if (pspw_SIC())  then
-           write(luout,1499) E(24),E(24)/neall
-           write(luout,1501) E(25),E(25)/neall
+           write(luout,1499) E(18),E(18)/neall
+           write(luout,1501) E(19),E(19)/neall
          end if
          if (pspw_HFX())  then
            write(luout,1502) E(27),E(27)/neall
@@ -238,7 +249,7 @@ real*8 function cgsd_noit_energy()
          write(luout,1690) E(45),E(45)/ion_nion()
          end if
 
-        if (pspw_qmmm_found()) then
+         if (pspw_qmmm_found()) then
             write(luout,1700)
             write(luout,1701)
             write(luout,1702) E(11)
@@ -252,15 +263,24 @@ real*8 function cgsd_noit_energy()
 c            write(luout,1704) E(16)
 c            write(luout,1705) E(17)
 c            write(luout,1706) E(18)
-        end if
-        if (pspw_charge_found()) then
+
+         end if
+
+         if (field_exist) then
             write(luout,1800)
             write(luout,1801)
-            write(luout,1805) E(19)+E(20)+E(21)
-            write(luout,1802) E(19)
-            write(luout,1803) E(20)
-            write(luout,1804) E(21)
-        end if
+           if (pspw_Efield_type().eq.0) then
+              write(luout,1805) E(49)+E(51)
+              write(luout,1806) E(49)
+              write(luout,1807) E(50)
+              call dipole_Efield_print(luout)
+            else
+               write(luout,1805) E(49)+E(50)+E(51)
+               write(luout,1802) E(49)
+               write(luout,1803) E(50)
+               write(luout,1804) E(51)
+            end if
+         end if
 
         if (ion_disp_on()) then
             write(luout,1720) E(33)
@@ -551,12 +571,15 @@ real*8 function cgsd_noit_energy()
  1736 FORMAT(5x,' solvation energy (w/  QM polarization) :',E19.10,
      >   ' (',F8.3,' kcal/mol)')
 
- 1800 FORMAT(/' Charge Field Energies')
- 1801 FORMAT( ' ---------------------')
- 1802 FORMAT( ' - Charge Field/Electron    :',E19.10)
- 1803 FORMAT( ' - Charge Field/Ion         :',E19.10)
- 1804 FORMAT( ' - Charge Field/Charge Field:',E19.10)
- 1805 FORMAT( ' Charge Field Energy        :',E19.10)
+
+ 1800 FORMAT(/' Charge+Electric Field Energies')
+ 1801 FORMAT( ' ------------------------------')
+ 1802 FORMAT( ' - Charge+Electric Field/Electron    :',E19.10)
+ 1803 FORMAT( ' - Charge+Electric Field/Ion         :',E19.10)
+ 1804 FORMAT( ' - Charge+Electric Field/Charge Field:',E19.10)
+ 1805 FORMAT( ' Charge+Electric Field Energy        :',E19.10)
+ 1806 FORMAT( ' - Electric Field/Resta_Dipole       :',E19.10)
+ 1807 FORMAT( ' - K.S. Electric Field/Resta_Dipole  :',E19.10)
 
 
       end
diff --git a/src/nwpw/pspw/cgsd/cgsdv5.F b/src/nwpw/pspw/cgsd/cgsdv5.F
index 9a6586c804c..cddb27d7726 100644
--- a/src/nwpw/pspw/cgsd/cgsdv5.F
+++ b/src/nwpw/pspw/cgsd/cgsdv5.F
@@ -44,7 +44,7 @@ logical function cgsdv5(rtdb,flag)
 
 *     ***** energy variables ****
       integer ispin,ne(2),ms
-      real*8  E(10),en(2)
+      real*8  E(60),en(2)
       real*8  dipole(3),cdipole(3)
       real*8  stress(3,3),lstress(6)
 
@@ -662,6 +662,8 @@ logical function cgsdv5(rtdb,flag)
       if (flag.gt.-1) then
         call rho_dipole(dipole)
         if (control_periodic_dipole()) call psi1_crystal_dipole(cdipole)
+
+c        !call psi_polariz() !early cubic implementation
       end if
 
 *     ****  calculate gradient ***
@@ -736,10 +738,9 @@ logical function cgsdv5(rtdb,flag)
 *     **** calculate Mulliken Populations ***
       if (control_Mulliken()) then
          call psi_Mulliken(rtdb)
+         call psi_Born()
          i = control_excited_ne(1)+control_excited_ne(2)
          if (i.eq.0) call kp_structure(rtdb)
-      else if (nwpw_born_on()) then
-         call psi_Born()
       end if
 
 
diff --git a/src/nwpw/pspw/cgsd/md_energy.F b/src/nwpw/pspw/cgsd/md_energy.F
index 95ca94869c9..aa56231def7 100644
--- a/src/nwpw/pspw/cgsd/md_energy.F
+++ b/src/nwpw/pspw/cgsd/md_energy.F
@@ -100,13 +100,6 @@ real*8 function md_energy(E)
 
 
 
-*     **** get pspw_charge energies ****
-c      if (pspw_charge_found()) then
-c         E(19)  = 0.0d0
-c         E(20)  = pspw_charge_Energy_ion()
-c         E(21)  = pspw_charge_Energy_charge()
-c         E(1)   = E(1) + E(20) + E(21)
-c      end if
 
 
 c*:::::::::::::::::   report summary of results  :::::::::::::::::::::::
diff --git a/src/nwpw/pspw/cgsd/mmmdv1.F b/src/nwpw/pspw/cgsd/mmmdv1.F
index 04951f67037..7d799c5cf21 100644
--- a/src/nwpw/pspw/cgsd/mmmdv1.F
+++ b/src/nwpw/pspw/cgsd/mmmdv1.F
@@ -44,7 +44,7 @@ logical function mmmdv1(rtdb,flag)
     
 
 *     ***** energy variables ****
-      real*8  en(2),E(50)
+      real*8  en(2),E(60)
       real*8  dipole(3)
       real*8  stress(3,3),lstress(6)
 
@@ -57,7 +57,7 @@ logical function mmmdv1(rtdb,flag)
 
 *     **** local variables ****
       logical oprint,lprint,hprint,qmmm,found,nose,SA,vverlet
-      logical calc_pressure
+      logical calc_pressure,field_exist
       real*8  gx,gy,gz,cx,cy,cz
       real*8  vgx,vgy,vgz,vcx,vcy,vcz,ekg,eki0,eki1,dt
       real*8  sum0,sum1,sum2,sum3,w,emotion_time_shift,wa,wr
@@ -120,8 +120,8 @@ logical function mmmdv1(rtdb,flag)
       external ion_TotalCharge
       logical  control_check_charge_multiplicity,control_rotation
       external control_check_charge_multiplicity,control_rotation
-      logical   pspw_charge_found,ion_q_FixIon
-      external  pspw_charge_found,ion_q_FixIon
+      logical   pspw_charge_found,ion_q_FixIon,pspw_Efield_found
+      external  pspw_charge_found,ion_q_FixIon,pspw_Efield_found
       integer  control_minimizer,control_scf_algorithm
       external control_minimizer,control_scf_algorithm
       integer  control_ks_algorithm
@@ -158,6 +158,8 @@ logical function mmmdv1(rtdb,flag)
       external ion_nconstraints,ion_ndof
       real*8   pspw_qmmm_lambda
       external pspw_qmmm_lambda
+      integer  pspw_Efield_type
+      external pspw_Efield_type
 
 
 *                            |************|
@@ -224,6 +226,9 @@ logical function mmmdv1(rtdb,flag)
       call pspw_qmmm_init(rtdb)
       call pspw_charge_init(rtdb)
 
+
+      field_exist = pspw_charge_found()
+
 *     **** initialize FixIon constraint ****
       call ion_init_FixIon(rtdb)
 
@@ -642,13 +647,15 @@ logical function mmmdv1(rtdb,flag)
          write(luout,*)
          write(luout,1430) E(1),E(1)/ion_nion()
 
-         if (pspw_charge_found()) then
+
+         if (field_exist) then
             write(luout,1431)
             write(luout,1432)
-            write(luout,1433) (E(1)-E(19)-E(20)-E(21)),
-     >         (E(1)-E(19)-E(20)-E(21))/ion_nion()
+            write(luout,1433) (E(1)-E(49)-E(50)-E(51)),
+     >         (E(1)-E(49)-E(50)-E(51))/ion_nion()
          end if
 
+
          write(luout,1470) E(5),E(5)/ion_nion()
          if (pspw_qmmm_found()) then
             write(luout,1700)
diff --git a/src/nwpw/pspw/cgsd/nominimize.F b/src/nwpw/pspw/cgsd/nominimize.F
index 8ae855dcaa9..5bb617ec780 100644
--- a/src/nwpw/pspw/cgsd/nominimize.F
+++ b/src/nwpw/pspw/cgsd/nominimize.F
@@ -29,7 +29,7 @@ subroutine nominimize(E)
       real*8  ehsic,phsic,exsic,pxsic,ehfx,phfx
       real*8  exc_atom,pxc_atom,ehartree_atom,ecmp_cmp,ecmp_pw
 
-      logical cosmo_on,cosmo1_on,V_APC_on
+      logical cosmo_on,cosmo1_on,V_APC_on,field_exist
       real*8  eapc,papc
       
 
@@ -94,6 +94,12 @@ subroutine nominimize(E)
       external nwpw_cosmo_on,nwpw_cosmo1_on,pspw_V_APC_on
       real*8   psi_1vl_cosmo,nwpw_cosmo_EQionq,nwpw_cosmo_Eqq
       external psi_1vl_cosmo,nwpw_cosmo_EQionq,nwpw_cosmo_Eqq
+      logical  pspw_Efield_found
+      external pspw_Efield_found
+      integer  pspw_Efield_type
+      external pspw_Efield_type
+      real*8   dipole_Efield_e,dipole_Efield_p,pspw_Efield_Energy_ion
+      external dipole_Efield_e,dipole_Efield_p,pspw_Efield_Energy_ion
 
 
       call Pack_npack(1,npack1)
@@ -101,6 +107,7 @@ subroutine nominimize(E)
       cosmo_on  = nwpw_cosmo_on()
       cosmo1_on = nwpw_cosmo1_on()
       V_APC_on  = pspw_V_APC_on()
+      field_exist = pspw_charge_found().or.pspw_Efield_found()
 
 *     **** allocate G1 ****
       value = BA_alloc_get(mt_dcpl,npack1*neall,
@@ -164,6 +171,21 @@ subroutine nominimize(E)
 
       end if
 
+*     **** get pspw_charge and pspw_Efield energies ****
+      if (field_exist) then
+         if (pspw_Efield_type().eq.0) then
+            E(49) = dipole_Efield_e()
+            E(50) = dipole_Efield_p()
+            E(51) = 0.0d0
+         else
+            E(49)  = psi_1v_field()
+            E(50)  = pspw_charge_Energy_ion()
+     >             + pspw_Efield_Energy_ion()
+            E(51)  = pspw_charge_Energy_charge()
+            E(1)   = E(1) + E(50) + E(51)
+         end if
+      end if
+
 *     **** paw energies ****
       if (psp_pawexist()) then
          E(35) = psi_1ke_atom()            !*** kinetic atom ***
@@ -229,22 +251,13 @@ subroutine nominimize(E)
 
 
 
-*     **** get pspw_charge  energies ****
-      if (pspw_charge_found()) then
-         E(19)  = psi_1v_field()
-         E(20)  = pspw_charge_Energy_ion()    !*** independent of psi ***
-         E(21)  = pspw_charge_Energy_charge() !*** independent of psi ***
-         E(1)   = E(1) + E(20) + E(21)
-      end if
-
-
 *     **** SIC corrections ****
       if (pspw_SIC()) then
          call electron_SIC_energies(ehsic,phsic,exsic,pxsic)
-         E(22) = ehsic
-         E(23) = exsic
-         E(24) = phsic
-         E(25) = pxsic
+         E(16) = ehsic
+         E(17) = exsic
+         E(18) = phsic
+         E(19) = pxsic
       end if
 
 *     **** HFX terms ****
diff --git a/src/nwpw/pspw/cpsd/cpmdv5.F b/src/nwpw/pspw/cpsd/cpmdv5.F
index db99fd7906b..c3b0b54f2ba 100644
--- a/src/nwpw/pspw/cpsd/cpmdv5.F
+++ b/src/nwpw/pspw/cpsd/cpmdv5.F
@@ -69,7 +69,7 @@ logical function cpmdv5(rtdb)
     
 
 *     ***** energy variables ****
-      real*8  E(50),eke,eave,evar,cv,have,hvar,qave,qvar
+      real*8  E(60),eke,eave,evar,cv,have,hvar,qave,qvar,Egas
 
 *     real*8  eig(2*nemax)
 *     real*8  hml(2*nemax*nemax)
@@ -204,6 +204,15 @@ logical function cpmdv5(rtdb)
       logical  psp_pawexist,ion_makehmass2,control_has_ngrid_small
       external psp_pawexist,ion_makehmass2,control_has_ngrid_small
 
+      logical  nwpw_born_on
+      external nwpw_born_on
+      real*8   nwpw_born_screen
+      external nwpw_born_screen
+      logical  pspw_V_APC_on
+      external pspw_V_APC_on
+      real*8   control_gas_energy
+      external control_gas_energy
+
       character*50 control_cell_name
       external     control_cell_name
       integer  Parallel_maxthreads
@@ -218,7 +227,7 @@ logical function cpmdv5(rtdb)
       pi = 4.0d0*datan(1.0d0)
 
       call nwpw_timing_init()
-      call dcopy(50,0.0d0,0,E,1)
+      call dcopy(60,0.0d0,0,E,1)
 
 
 *     **** get parallel variables ****
@@ -391,6 +400,7 @@ logical function cpmdv5(rtdb)
       if (control_version().eq.3) call ewald_init()
       
 *     **** initialize QM/MM ****
+      call pspw_init_APC(rtdb)
       call pspw_qmmm_init(rtdb)
       call pspw_charge_init(rtdb)
       call pspw_Efield_init(rtdb,ispin,ne)
@@ -1214,6 +1224,9 @@ logical function cpmdv5(rtdb)
      >                        (E(1)+E(36)+E(45))/ion_nion()
          end if
 
+*       **** write APC potential and charges ***
+        if (pspw_V_APC_on()) call pspw_shortprint_APC(luout)
+
          write(luout,1430) E(2),E(2)/ion_nion()
          write(luout,1440) E(5),E(5)/n2(ispin)
          write(luout,1450) E(6),E(6)/n2(ispin)
@@ -1234,6 +1247,9 @@ logical function cpmdv5(rtdb)
          if (tamd_found()) then
            write(luout,1461) E(34),E(34)/ion_nion()
          end if
+         if (pspw_V_APC_on()) then
+           write(luout,1505) E(52),E(52)/ion_nion()
+         end if
          write(luout,1470) E(8),E(8)/ion_nion()
          write(luout,1471) E(3),E(3)/n2(ispin)
          write(luout,1472) ion_ke(),ion_ke()/ion_nion()
@@ -1346,7 +1362,23 @@ logical function cpmdv5(rtdb)
          end if
 
          end if
+      end if
+
+*     **** write out extended Born solvation energies ****
+      if (nwpw_born_on()) then
+         Egas = control_gas_energy()
+         if (taskid.eq.MASTER) then
+            write(luout,1740)
+            write(luout,1741) nwpw_born_screen()
+            write(luout,1745) E(52),E(52)*27.2116d0*23.06d0
+            if (dabs(Egas).gt.1.0d-6)
+     >            write(luout,1746) E(2)-Egas,
+     >                             (E(2)-Egas)*27.2116d0*23.06d0
+            call nwpw_born_print(luout,Egas,E(2))
+         end if
+      end if
 
+      if (taskid.eq.MASTER) then
 *        *** Extra energy output added for QA test ****
          write(luout,1600) E(2)
       end if
@@ -1387,6 +1419,7 @@ logical function cpmdv5(rtdb)
       call nwpw_meta_gga_end()
       call pspw_end_SIC()
       call pspw_end_HFX()
+      call pspw_end_APC()
       call pspw_qmmm_end()
       call meta_finalize(rtdb)
       call tamd_finalize(rtdb)
@@ -1636,6 +1669,7 @@ logical function cpmdv5(rtdb)
      >        ' (',E15.5,'/electron)')
  
  1500 FORMAT(/' orbital energies:')
+ 1505 FORMAT( ' APC energy          :',E19.10,' (',E15.5,'/ion)')
  1510 FORMAT(2(E18.7,' (',F8.3,'eV)'))
  1511 FORMAT(2(E18.7,' (',F8.3,'eV) occ=',F6.3))
  1600 FORMAT(/' Total PSPW energy   :',E19.10)
@@ -1653,6 +1687,14 @@ logical function cpmdv5(rtdb)
 
  1720 FORMAT(/' Dispersion energy   :',E19.10)
 
+
+ 1740 FORMAT(/' extended Born solvation energies:')
+ 1741 FORMAT(5x,' screen=(epsilon-1)/(epsilon):',F11.6)
+ 1745 FORMAT(5x,' solvation energy (w/o QM polarization) :',E19.10,
+     >   ' (',F8.3,' kcal/mol)')
+ 1746 FORMAT(5x,' solvation energy (w/  QM polarization) :',E19.10,
+     >   ' (',F8.3,' kcal/mol)')
+
  1800 FORMAT(/' Charge Field Energies')
  1801 FORMAT( ' ---------------------')
  1802 FORMAT( ' - Charge Field/Electron    :',E19.10)
diff --git a/src/nwpw/pspw/cpsd/cpsdv5.F b/src/nwpw/pspw/cpsd/cpsdv5.F
index a894dc85820..317710b50da 100644
--- a/src/nwpw/pspw/cpsd/cpsdv5.F
+++ b/src/nwpw/pspw/cpsd/cpsdv5.F
@@ -195,10 +195,10 @@ logical function cpsdv5(rtdb)
 
       logical  control_mparallelized
       external control_mparallelized
-      logical  nwpw_cosmo_on
-      external nwpw_cosmo_on
-      real*8   nwpw_cosmo_screen
-      external nwpw_cosmo_screen
+      logical  nwpw_cosmo_on,nwpw_born_on
+      external nwpw_cosmo_on,nwpw_born_on
+      real*8   nwpw_cosmo_screen,nwpw_born_screen
+      external nwpw_cosmo_screen,nwpw_born_screen
       logical  pspw_V_APC_on
       external pspw_V_APC_on
       real*8   control_gas_energy
@@ -228,7 +228,7 @@ logical function cpsdv5(rtdb)
       pi = 4.0d0*datan(1.0d0)
 
       call nwpw_timing_init()
-      call dcopy(50,0.0d0,0,E,1)
+      call dcopy(60,0.0d0,0,E,1)
 
 
 *     **** get parallel variables ****
@@ -1038,7 +1038,7 @@ logical function cpsdv5(rtdb)
            write(luout,1459) E(31),E(31)/ion_nion()
          end if
          if (pspw_V_APC_on()) then
-           write(luout,1505) E(22),E(22)/ion_nion()
+           write(luout,1505) E(52),E(52)/ion_nion()
          end if
 
 
@@ -1062,7 +1062,7 @@ logical function cpsdv5(rtdb)
            write(luout,1504) E(32),E(32)/n2(ispin)
          end if
          if (pspw_V_APC_on()) then
-           write(luout,1506) E(23),E(23)/n2(ispin)
+           write(luout,1506) E(53),E(53)/n2(ispin)
          end if
 
          virial = (E(10)+E(9)+E(8)+E(7))/E(6)
@@ -1201,6 +1201,25 @@ logical function cpsdv5(rtdb)
          end if
       end if
 
+*     **** write out extended Born solvation energies ****
+      if (nwpw_born_on()) then
+         if (pspw_V_APC_on()) then
+            Egas = control_gas_energy()
+            if (oprint) then
+               write(luout,1740)
+               write(luout,1741) nwpw_born_screen()
+               write(luout,1745) E(52),E(52)*27.2116d0*23.06d0
+               if (dabs(Egas).gt.1.0d-6)
+     >            write(luout,1746)  E(1)-Egas,
+     >                           (E(1)-Egas)*27.2116d0*23.06d0
+               call nwpw_born_print(luout,Egas,E(1))
+            end if
+         else
+            call pspw_dngen_APC(ispin,ne,dbl_mb(dn(1)),.false.)
+            call pspw_print_APC(luout)
+         end if
+      end if
+
 
       if (mparallelized) then
           do ms=1,ispin
@@ -1243,8 +1262,8 @@ logical function cpsdv5(rtdb)
      >                                   dbl_mb(eig(1)))
 
 *       **** generate APC *****
-        call pspw_dngen_APC(ispin,ne,dbl_mb(dn(1)))
-        call pspw_print_APC(6)
+        call pspw_dngen_APC(ispin,ne,dbl_mb(dn(1)),.false.)
+        call pspw_print_APC(luout)
 
       end if
 
@@ -1531,6 +1550,14 @@ logical function cpsdv5(rtdb)
  1736 FORMAT(5x,' solvation energy (w/  QM polarization) :',E19.10,
      >   ' (',F8.3,' kcal/mol)')
 
+ 1740 FORMAT(/' extended Born solvation energies:')
+ 1741 FORMAT(5x,' screen=(epsilon-1)/(epsilon):',F11.6)
+ 1745 FORMAT(5x,' solvation energy (w/o QM polarization) :',E19.10,
+     >   ' (',F8.3,' kcal/mol)')
+ 1746 FORMAT(5x,' solvation energy (w/  QM polarization) :',E19.10,
+     >   ' (',F8.3,' kcal/mol)')
+
+
  1800 FORMAT(/' Charge+Electric Field Energies')
  1801 FORMAT( ' ------------------------------')
  1802 FORMAT( ' - Charge+Electric Field/Electron    :',E19.10)
diff --git a/src/nwpw/pspw/cpsd/inner_loop.F b/src/nwpw/pspw/cpsd/inner_loop.F
index fda00f5d445..7d14a765321 100644
--- a/src/nwpw/pspw/cpsd/inner_loop.F
+++ b/src/nwpw/pspw/cpsd/inner_loop.F
@@ -15,7 +15,7 @@
 *  *      then control file                                   *
 *  ************************************************************
 #ifdef USE_OPENMP
-#define NO_PSI_OMP
+#define PSI_OMP
 #endif
 
   
@@ -255,6 +255,9 @@ subroutine inner_loop(ispin,ne,
      >        BA_push_get(mt_dbl,(3*natmx),'ftest',ftest(2),ftest(1))
       value = value.and.
      >        BA_push_get(mt_dbl,(nemax),'sumi',sumi(2),sumi(1))
+
+      call Parallel_shared_vector_zero(.false.,3*natmx,dbl_mb(fion(1)))
+      call Parallel_shared_vector_zero(.true.,3*natmx,dbl_mb(ftest(1)))
 #ifdef PSI_OMP
       mthr = Parallel_maxthreads()
       mthr = max(mthr,4)
@@ -295,9 +298,10 @@ subroutine inner_loop(ispin,ne,
 #endif
 
       if (.not. value) call errquit('out of stack memory',0, MA_ERR)
-      call dcopy(4*nfft3d,0.0d0,0,dbl_mb(dnall(1)),1)
-      call dcopy(4*nfft3d,0.0d0,0,dbl_mb(xcp(1)),1)
-      call dcopy(4*nfft3d,0.0d0,0,dbl_mb(xce(1)),1)
+      call Parallel_shared_vector_zero(.false.,
+     >                           4*nfft3d,dbl_mb(dnall(1)))
+      call Parallel_shared_vector_zero(.false.,4*nfft3d,dbl_mb(xcp(1)))
+      call Parallel_shared_vector_zero(.true.,4*nfft3d,dbl_mb(xce(1)))
       !call D3dB_r_nZero(1,2,dbl_mb(dnall(1)))
       !call D3dB_r_nZero(1,2,dbl_mb(xcp(1)))
       !call D3dB_r_nZero(1,2,dbl_mb(xce(1)))
@@ -482,6 +486,7 @@ subroutine inner_loop(ispin,ne,
      >               dcpl_mb(dng(1)),
      >               dbl_mb(fion(1)))
 
+
 *       *** long-range psp for charge systems ***
         if (control_version().eq.4) then
           call v_lr_local(dbl_mb(r_grid(1)),
@@ -497,7 +502,9 @@ subroutine inner_loop(ispin,ne,
            call pspw_V_APC(ispin,ne,
      >                           dcpl_mb(dng(1)),
      >                           dcpl_mb(vl(1)),
-     >                           Eapc,Papc)
+     >                           Eapc,Papc,
+     >                           move,
+     >                           dbl_mb(fion(1)))
         end if
 
 
@@ -561,6 +568,7 @@ subroutine inner_loop(ispin,ne,
      >             dbl_mb(vc(1)),dbl_mb(xcp(1)),Hpsi,
      >             move,dbl_mb(fion(1)),fractional,occ1)
 
+
         call nwpw_timing_end(47)
 
         
@@ -584,6 +592,7 @@ subroutine inner_loop(ispin,ne,
 *          **** get the ewald force ****
            if (control_version().eq.3) call ewald_f(dbl_mb(fion(1)))
 
+
 *          **** get the free-space ion force ****
            if (control_version().eq.4) call ion_ion_f(dbl_mb(fion(1)))
 
@@ -907,21 +916,21 @@ subroutine inner_loop(ispin,ne,
 
          !*** cosmo2 ****
          else
-            E(22) = Eapc
-            E(23) = Papc
+            E(52) = Eapc
+            E(53) = Papc
             E(46) = Eapc
             E(47) = nwpw_cosmo_EQionq() !** E(Qion|q)
             E(48) = nwpw_cosmo_Eqq()    !** E(q|q)
 
-            !E(1)  = E(1) + E(22) - E(23) + E(47) + E(48)
-            E(1)  = E(1) + E(22) - E(23) 
+            !E(1)  = E(1) + E(52) - E(53) + E(47) + E(48)
+            E(1)  = E(1) + E(52) - E(53) 
          end if
      
 *     **** AQC Energy ****
       else if (V_APC_on) then
-         E(22) = Eapc
-         E(23) = Papc
-         E(1)  = E(1) + E(22) - E(23)
+         E(52) = Eapc
+         E(53) = Papc
+         E(1)  = E(1) + E(52) - E(53)
       end if
 
 
@@ -1002,7 +1011,7 @@ subroutine inner_loop(ispin,ne,
 c         fion(3,i) = (r2(3,i) - r1(3,i))/ion_dti(i)
 c     end do
 
-*     *** deltar ***
+*     *** deltar  ***
       deltar = deltamm
       if (move) then
         do i=1,ion_nion()
@@ -1012,6 +1021,7 @@ subroutine inner_loop(ispin,ne,
            if (sum.gt.deltar) deltar = sum
         end do
       end if
+      
        
       call nwpw_timing_end(10)
 
diff --git a/src/nwpw/pspw/cpsd/inner_loop_md.F b/src/nwpw/pspw/cpsd/inner_loop_md.F
index b67cf31e2a9..eb46c0fffb6 100644
--- a/src/nwpw/pspw/cpsd/inner_loop_md.F
+++ b/src/nwpw/pspw/cpsd/inner_loop_md.F
@@ -14,6 +14,10 @@
 *  *    + error checking is based on aimd.h parameters        *
 *  *      then control file                                   *
 *  ************************************************************
+
+#ifdef USE_OPENMP
+#define PSI_OMP
+#endif
   
       subroutine inner_loop_md(verlet,sa_alpha,
      >                      ispin,ne,neq,
@@ -24,6 +28,9 @@ subroutine inner_loop_md(verlet,sa_alpha,
      >                      Hpsi,psi_r,
      >                      calc_pressure,pressure,p1,p2,
      >                      fractional,occ0,occ1,occ2)
+#ifdef PSI_OMP
+      use omp_lib
+#endif
       implicit none
       logical    verlet
       real*8     sa_alpha(2)
@@ -62,7 +69,7 @@ subroutine inner_loop_md(verlet,sa_alpha,
       real*8  exc,exc2,pxc,pxc2,dte,dte0,scal1,scal2,dv,dt,fmass,h
       real*8  ehsic,phsic,exsic,pxsic,ehfx,phfx,espring,enlocal,elocal
       !real*8  e_ionmm,e_qmmm,e_mmmm,e_pol,e_vib,e_cav
-      real*8   e_lj,e_q,e_spring
+      real*8   e_lj,e_q,e_spring,Eapc,Papc
       real*8   ehartree_atom,ecmp_cmp,ecmp_pw,exc_atom,pxc_atom
       real*8  s,r
       integer tid,nthreads
@@ -70,6 +77,7 @@ subroutine inner_loop_md(verlet,sa_alpha,
 
 *     **** MA local variables ****
       logical value,nose,field_exist,sic,allow_translation
+      logical V_APC_on
 *     real*8     tmp_L(8*nemax*nemax)
 *     complex*16 tmp1(nfft3d)
 *     complex*16 tmp2(nfft3d)
@@ -161,6 +169,36 @@ subroutine inner_loop_md(verlet,sa_alpha,
       integer  Parallel_threadid,Parallel_nthreads
       external Parallel_threadid,Parallel_nthreads
 
+*     **** cosmo external functions ****
+      logical  pspw_V_APC_on
+      external pspw_V_APC_on
+      
+
+#ifdef PSI_OMP
+      integer nida,nidb
+      integer  mthr
+
+      real*8  adiff
+      logical notgram
+
+      integer MASTER
+      parameter (MASTER=0)
+      integer  Parallel_maxthreads
+      external Parallel_maxthreads
+      integer thrlmbda(2)
+
+      INTEGER(kind=omp_nest_lock_kind) reduce_lock1
+      INTEGER(kind=omp_nest_lock_kind) reduce_lock2
+      INTEGER(kind=omp_nest_lock_kind) reduce_lock3
+      common / reduce_ffm / reduce_lock1,reduce_lock2,reduce_lock3
+
+*     **** matrix_blocking common block ****
+      integer mblock(2),nblock(2),algorithm(2)
+      common /matrix_blocking/ mblock,nblock,algorithm
+#endif
+
+
+
       call Parallel_np(np)
       call Parallel_taskid(taskid)
       call Pack_npack(0,npack0)
@@ -171,6 +209,7 @@ subroutine inner_loop_md(verlet,sa_alpha,
       gga               = control_gga()
       allow_translation = control_allow_translation()
       fei = control_Fei()
+      V_APC_on  = pspw_V_APC_on()
 
 *     **** allocate MA local variables ****
       call nwpw_timing_start(12)
@@ -220,11 +259,54 @@ subroutine inner_loop_md(verlet,sa_alpha,
      >        BA_push_get(mt_dbl,(3*natmx),'fion',fion(2),fion(1))
       value = value.and.
      >        BA_push_get(mt_dbl,(3*natmx),'ftest',ftest(2),ftest(1))
+      call Parallel_shared_vector_zero(.false.,3*natmx,dbl_mb(fion(1)))
+      call Parallel_shared_vector_zero(.true.,3*natmx,dbl_mb(ftest(1)))
+
+#ifdef PSI_OMP
+      mthr = Parallel_maxthreads()
+      mthr = max(mthr,4)
+
+      call Parallel_np(np)
+      call Parallel_taskid(taskid)
+      nida = 0
+      if (taskid.eq.MASTER) nida = 1
+      nidb = npack1-nida
+
+      !write(*,*) mthr,ne(1)
+
+c      value = value .and. MA_set_auto_verify(.true.)
+      value = value.and.
+     >        BA_push_get(mt_dbl,(mthr*ne(1)*ne(1)*8),'thrlmbda',
+     >                                     thrlmbda(2),thrlmbda(1))
+
+      call omp_init_nest_lock(reduce_lock1)
+      call omp_init_nest_lock(reduce_lock2)
+      call omp_init_nest_lock(reduce_lock3)
+*     **** define blocking for dgemm matrix multiply ****
+      algorithm(1) = -1
+      algorithm(2) = -1
+      do ms=1,ispin
+         if (ne(ms).gt.(mthr*np)) then
+            algorithm(ms) = 1
+            call Parallel_matrixblocking(mthr*np,ne(ms),ne(ms),
+     >                                mblock(ms),nblock(ms))
+         else if (ne(ms).gt.(mthr)) then
+            algorithm(ms) = 0
+            call Parallel_matrixblocking(mthr,ne(ms),ne(ms),
+     >                                mblock(ms),nblock(ms))
+         else
+            algorithm(ms) = -1
+         end if
+      end do
+
+#endif
       if (.not.value) 
      > call errquit('inner_loop_md:pushing stack',0, MA_ERR)
-      call dcopy(4*nfft3d,0.0d0,0,dbl_mb(dnall(1)),1)
-      call dcopy(4*nfft3d,0.0d0,0,dbl_mb(xcp(1)),1)
-      call dcopy(4*nfft3d,0.0d0,0,dbl_mb(xce(1)),1)
+
+      call Parallel_shared_vector_zero(.false.,
+     >                           4*nfft3d,dbl_mb(dnall(1)))
+      call Parallel_shared_vector_zero(.false.,4*nfft3d,dbl_mb(xcp(1)))
+      call Parallel_shared_vector_zero(.true.,4*nfft3d,dbl_mb(xce(1)))
 
       call nwpw_timing_end(12)
      
@@ -320,6 +402,7 @@ subroutine inner_loop_md(verlet,sa_alpha,
 
         call nwpw_meta_gga_gen_tau(ispin,neq,psi1)
 
+
 *       *********************
 *       **** generate dn ****
 *       *********************
@@ -364,6 +447,7 @@ subroutine inner_loop_md(verlet,sa_alpha,
         call Pack_c_pack(0,dcpl_mb(tmp1(1)))
         call Pack_c_Copy(0,dcpl_mb(tmp1(1)),dcpl_mb(dng(1)))
 
+
 *       ********************************************************
 *       **** generate dnall - used for semicore corrections ****
 *       ********************************************************
@@ -408,6 +492,15 @@ subroutine inner_loop_md(verlet,sa_alpha,
           end if
         end if
 
+        if (V_APC_on) then
+           call pspw_V_APC(ispin,ne,
+     >                           dcpl_mb(dng(1)),
+     >                           dcpl_mb(vl(1)),
+     >                           Eapc,Papc,
+     >                           move,
+     >                           dbl_mb(fion(1)))
+        end if
+
 
 *       ************************************
 *       **** generate coulomb potential ****
@@ -453,6 +546,7 @@ subroutine inner_loop_md(verlet,sa_alpha,
         end if
 
 
+
 *       ******************
 *       **** get Hpsi ****
 *       ******************
@@ -471,6 +565,7 @@ subroutine inner_loop_md(verlet,sa_alpha,
      >             move,dbl_mb(fion(1)),fractional,occ1)
 
 
+
 *       **********************
 *       **** get ewald force *
 *       **********************
@@ -547,11 +642,11 @@ subroutine inner_loop_md(verlet,sa_alpha,
 *       *****************************************
 *       **** remove ion forces using ion_FixIon *
 *       *****************************************
-        if (fei) 
-     >    call Parallel_shared_vector_copy(.false.,
-     >                 3*natmx,dbl_mb(fion(1)),dbl_mb(ftest(1)))
-ccc     >    call dcopy(3*natmx,dbl_mb(fion(1)),1,dbl_mb(ftest(1)),1)
+        if (fei) call Parallel_shared_vector_copy(.false.,
+     >                        3*natmx,dbl_mb(fion(1)),dbl_mb(ftest(1)))
+
         call ion_FixIon(dbl_mb(fion(1)))
+
 c        if (meta) call meta_force(ispin,neq,psi1,Hpsi,dbl_mb(fion(1)))
 
         !**** center of mass constraint ****
@@ -638,8 +733,16 @@ subroutine inner_loop_md(verlet,sa_alpha,
            call psi_lmbda_sic(ispin,ne,nemaxq,npack1,psi1,psi2,dte0,
      >                        lmd,dbl_mb(tmp_L(1)),ierr)
         else
+#ifdef PSI_OMP
+!           write(*,*) 'T',tid, ':', dbl_mb(thrlmbda(1))
+           call psi_lmbda_omp(ispin,ne,nemaxq,nida,nidb,psi1,psi2,dte0,
+     >                  lmd,dbl_mb(tmp_L(1)),ierr,dbl_mb(thrlmbda(1)),
+     >                                          taskid,adiff,notgram)
+#else
            call psi_lmbda(ispin,ne,nemaxq,npack1,psi1,psi2,dte0,
      >                    lmd,dbl_mb(tmp_L(1)),ierr)
+
+#endif
         end if
 
         !**** center of mass constraint ****
@@ -878,6 +981,14 @@ subroutine inner_loop_md(verlet,sa_alpha,
      >        - ehartree_atom - ecmp_cmp - ecmp_pw
       end if
 
+*     **** AQC Energy ****
+      if (V_APC_on) then
+         E(52) = Eapc
+         E(53) = Papc
+         E(2)  = E(2) + E(52) - E(53)
+      end if
+
+
 *     **** SIC corrections ****
       if (pspw_SIC()) then
          call pspw_energy_SIC(ispin,psi_r,ehsic,phsic,exsic,pxsic)
@@ -1003,6 +1114,13 @@ subroutine inner_loop_md(verlet,sa_alpha,
  333  continue
       call nwpw_timing_start(12)
 
+#ifdef PSI_OMP
+      value = BA_pop_stack(thrlmbda(2))
+
+      call omp_destroy_nest_lock(reduce_lock1)
+      call omp_destroy_nest_lock(reduce_lock2)
+      call omp_destroy_nest_lock(reduce_lock3)
+#endif
       value = BA_pop_stack(ftest(2))
       value = value.and.BA_pop_stack(fion(2))
       value = value.and.BA_pop_stack(dnall(2))
diff --git a/src/nwpw/pspw/cpsd/mmsdv1.F b/src/nwpw/pspw/cpsd/mmsdv1.F
index 381339a90bf..d6b1d7980b6 100644
--- a/src/nwpw/pspw/cpsd/mmsdv1.F
+++ b/src/nwpw/pspw/cpsd/mmsdv1.F
@@ -41,7 +41,7 @@ logical function mmsdv1(rtdb)
       real*8  dipole(3)
 
 *     ***** energy variables ****
-      real*8  E(30)
+      real*8  E(60)
 
 
 *     **** psi smearing block ****
diff --git a/src/nwpw/pspw/cpsd/psi_lmbda2.f b/src/nwpw/pspw/cpsd/psi_lmbda2.f
index aec5a9e2c4a..df5cf669369 100644
--- a/src/nwpw/pspw/cpsd/psi_lmbda2.f
+++ b/src/nwpw/pspw/cpsd/psi_lmbda2.f
@@ -48,7 +48,7 @@ subroutine psi_lmbda2(ispin,ne,nemax,npack1,
       U    = Bs
       st2  = B
 
-      call dcopy(8*nn,0.0d0,0,tmp,1)
+      call Parallel_shared_vector_zero(.true.,8*nn,tmp)
 
       do ms=1,ispin
         IF(ne(ms).le.0) go to 640
@@ -83,7 +83,7 @@ subroutine psi_lmbda2(ispin,ne,nemax,npack1,
      >                          psi1,npack1,
      >                          tmp(st1), 1.0d0,
      >                          psi2,1.0d0)
-          call dscal(nn,(1.0d0/dte),tmp(st1),1)
+          call DSCAL_OMP(nn,(1.0d0/dte),tmp(st1),1)
           call Dneall_mm_Expand(ms,tmp(st1),lmbda)
         end if
    
diff --git a/src/nwpw/pspw/cpsd/psi_lmbda_sic.f b/src/nwpw/pspw/cpsd/psi_lmbda_sic.f
index 04c0f663095..8693477a15f 100644
--- a/src/nwpw/pspw/cpsd/psi_lmbda_sic.f
+++ b/src/nwpw/pspw/cpsd/psi_lmbda_sic.f
@@ -49,7 +49,7 @@ subroutine psi_lmbda_sic(ispin,ne,nemaxq,npack1,
       sa1  = 5*nn + 1
       st1  = 6*nn + 1
       st2  = 7*nn + 1
-      call dcopy(8*nn,0.0d0,0,tmp,1)
+      call Parallel_shared_vector_zero(.true.,8*nn,tmp)
 
 *     ::::::::::::::::::::::  Lagrangian multipliers  ::::::::::::::::::::::
       DO 640 ms=1,ispin
@@ -86,10 +86,10 @@ subroutine psi_lmbda_sic(ispin,ne,nemaxq,npack1,
         call Dneall_m_scale_s21(ms,dte,tmp(s12))
         call Dneall_m_scale_s11(ms,dte,tmp(s11))
           
-        call dcopy(nn,tmp(s22),1,tmp(sa0),1)
+        call Parallel_shared_vector_copy(.true.,nn,tmp(s22),tmp(sa0))
 
         do it=1,itrlmd
-          CALL dcopy(nn,tmp(s22),1,tmp(sa1),1)
+          CALL Parallel_shared_vector_copy(.true.,nn,tmp(s22),tmp(sa1))
 
           call Dneall_mmm_Multiply(ms,
      >                              tmp(s21),tmp(sa0),1.0d0,
@@ -103,12 +103,12 @@ subroutine psi_lmbda_sic(ispin,ne,nemaxq,npack1,
           call Dneall_mmm_Multiply(ms,
      >                              tmp(sa0),tmp(st1),1.0d0,
      >                              tmp(sa1),1.0d0)
-          call dcopy(nn,tmp(sa1),1,tmp(st1),1)
-          call daxpy(nn,(-1.0d0),tmp(sa0),1,tmp(st1),1)
+          call Parallel_shared_vector_copy(.true.,nn,tmp(sa1),tmp(st1))
+          call DAXPY_OMP(nn,(-1.0d0),tmp(sa0),1,tmp(st1),1)
 
           adiff = Dneall_m_dmax(ms,tmp(st1))
           if(adiff.lt.convg) GO TO 630
-          call dcopy(nn,tmp(sa1),1,tmp(sa0),1)
+          call Parallel_shared_vector_copy(.true.,nn,tmp(sa1),tmp(sa0))
         end do
 
         ierr=10
diff --git a/src/nwpw/pspw/lib/coulomb/coulomb2.F b/src/nwpw/pspw/lib/coulomb/coulomb2.F
index 5be8836e469..a6ff6155d68 100644
--- a/src/nwpw/pspw/lib/coulomb/coulomb2.F
+++ b/src/nwpw/pspw/lib/coulomb/coulomb2.F
@@ -22,8 +22,9 @@ subroutine coulomb2_init()
       
 c     ***** Greens functions common block *****
 c     real*8     gk(ndfft3d)
-      integer gk(2)
-      common / vc_block2 / gk
+      logical has_single
+      integer gk(2),sgk(2)
+      common / vc_block2 / gk,sgk,has_single
 
 *     **** Error function parameters ****
       real*8 c1,c2,c3,c4,c5,c6,yerf,xerf
@@ -48,16 +49,20 @@ subroutine coulomb2_init()
       integer index1,p,taskid
 
 c     **** external functions ****
-      logical  control_fast_erf
-      external control_fast_erf
+      logical  control_fast_erf,control_single_precision_on
+      external control_fast_erf,control_single_precision_on
       real*8   lattice_unita,util_erf
       external lattice_unita,util_erf
 
+      has_single = control_single_precision_on()
       call D3dB_nfft3d(2,nfft3d)
       call D3dB_n2ft3d(2,n2ft3d)
 
 *     **** allocate vc memory ****
       value = BA_alloc_get(mt_dbl,nfft3d,'gk',gk(2),gk(1))
+      if (has_single)
+     >   value = value.and.
+     >           BA_alloc_get(mt_real,nfft3d,'sgk',sgk(2),sgk(1))
       if (.not. value) call errquit('out of heap memory',0, MA_ERR)
 
       value = BA_push_get(mt_dbl,n2ft3d,'glr',glr(2),glr(1))
@@ -287,6 +292,10 @@ subroutine coulomb2_init()
      >                     + dbl_mb(glr(1)+2*(k-1)) 
       end do
 
+      if (has_single) then
+         call coulomb2_tosingle(nfft3d,dbl_mb(gk(1)),real_mb(sgk(1)))
+      end if
+
       if (.not.BA_pop_stack(glr(2)))
      > call errquit('coulomb2_init:error popping stack memory',0,MA_ERR)
 
@@ -301,12 +310,32 @@ subroutine coulomb2_end()
 #include "errquit.fh"
 
 *     **** common block used for coulomb.f ****
-      integer gk(2)
-      common / vc_block2 / gk
+      logical has_single
+      integer gk(2),sgk(2)
+      common / vc_block2 / gk,sgk,has_single
 
       if (.not.BA_free_heap(gk(2)))
      > call errquit('coulomb2_end:error freeing heap memory',0,MA_ERR)
 
+      if (has_single) then
+         if (.not.BA_free_heap(sgk(2)))
+     >   call errquit('coulomb2_end:error freeing heap memory',1,MA_ERR)
+      end if
+
+      return
+      end
+
+      subroutine coulomb2_tosingle(n,a8,a4)
+      implicit none
+      integer n
+      real*8 a8(*)
+      real*4 a4(*)
+      integer i
+!$OMP DO
+      do i=1,n
+         a4(i) = real(a8(i))
+      end do
+!$OMP END DO
       return
       end
 
@@ -315,7 +344,7 @@ subroutine coulomb2_end()
 
 *     *****************************
 *     *                           *
-*     *        coulomb2_v          *
+*     *        coulomb2_v         *
 *     *                           *
 *     *****************************
 *
@@ -340,8 +369,9 @@ subroutine coulomb2_v(dn, vh)
 #include "bafdecls.fh"
 
 *     **** common block used for coulomb.f ****
-      integer gk(2)
-      common / vc_block2 / gk
+      logical has_single
+      integer gk(2),sgk(2)
+      common / vc_block2 / gk,sgk,has_single
 
 *     **** local variables ****
       logical value
@@ -352,7 +382,10 @@ subroutine coulomb2_v(dn, vh)
       call D3dB_nfft3d(2,nfft3d)
       value = BA_push_get(mt_dcpl,nfft3d,'tmpx',tmpx(2),tmpx(1))
       if (.not. value) call errquit('out of stack memory',0, MA_ERR)
-      call dcopy(2*nfft3d,0.0d0,0,dcpl_mb(tmpx(1)),1)
+
+      !call dcopy(2*nfft3d,0.0d0,0,dcpl_mb(tmpx(1)),1)
+      call Parallel_shared_vector_zero(.true.,
+     >                                 2*nfft3d,dcpl_mb(tmpx(1)))
 
       call D3dB_nx(2,nx)
       call D3dB_ny(2,ny)
@@ -377,4 +410,73 @@ subroutine coulomb2_v(dn, vh)
      &       MA_ERR)
       return
       end
+
+
+
+*     *****************************
+*     *                           *
+*     *        coulomb2_s_v       *
+*     *                           *
+*     *****************************
+*
+*  This routine calculates Poisson's equation for infinite
+*  space boundry conditions.
+*
+*       Laplacian(vh) = -4*pi*dn
+*
+*       vh(r-->infinity) = 0
+*
+*
+*   Entry:
+*         dn --- the density of the region
+*   Exit:
+*         vh --- the solution to Poisson's equation
+
+      subroutine coulomb2_s_v(dn,vh)
+      implicit none
+      real dn(*),vh(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** common block used for coulomb.f ****
+      logical has_single
+      integer gk(2),sgk(2)
+      common / vc_block2 / gk,sgk,has_single
+
+*     **** local variables ****
+      logical value
+      integer tmpvc2(2)
+      integer nx,ny,nz,nfft3d
+      real scale
+
+      call D3dB_nfft3d(2,nfft3d)
+      value = BA_push_get(mt_scpl,nfft3d,'tmpvc2',tmpvc2(2),tmpvc2(1))
+      if (.not.value) call errquit('out of stack memory',0, MA_ERR)
+
+      call Parallel_shared_vector_szero(.true.,
+     >                                  2*nfft3d,scpl_mb(tmpvc2(1)))
+
+      call D3dB_nx(2,nx)
+      call D3dB_ny(2,ny)
+      call D3dB_nz(2,nz)
+      scale = 1.0/real(nx*ny*nz)
+
+c     *** Expand the density ***
+      call D3dBs_r_Expand(1,dn,2,scpl_mb(tmpvc2(1)))
+
+c     **** Convolution g*dn ****
+      call D3dBs_rc_fft3f(2,scpl_mb(tmpvc2(1)))
+      call D3dBs_tc_Mul2(2,real_mb(sgk(1)),scpl_mb(tmpvc2(1)))
+      call D3dBs_cr_fft3b(2,scpl_mb(tmpvc2(1)))
+
+c     **** contract tmpx to extract vh ****
+      call D3dBs_r_Contract(2,scpl_mb(tmpvc2(1)),1,vh)
+      call D3dBs_r_SMul1(1,scale,vh)
+
+      value = BA_pop_stack(tmpvc2(2))
+      if (.not. value) call errquit('error popping stack memory',0,
+     &       MA_ERR)
+      return
+      end
 c $Id$
diff --git a/src/nwpw/pspw/lib/coulomb/coulomb_screened.F b/src/nwpw/pspw/lib/coulomb/coulomb_screened.F
index a1c1f545fa9..dfeee571e40 100644
--- a/src/nwpw/pspw/lib/coulomb/coulomb_screened.F
+++ b/src/nwpw/pspw/lib/coulomb/coulomb_screened.F
@@ -19,6 +19,10 @@ subroutine coulomb_screened_init(flag,rcut,pp)
       integer vc_indx,vc_hndl
       common / vc_screened_block / vc_indx,vc_hndl
 
+      logical has_single
+      integer svc_indx,svc_hndl
+      common / svc_screened_block / svc_indx,svc_hndl,has_single
+
 *     **** local variables ****
       real*8 EPSILON
 c      parameter (EPSILON=1.0d0)
@@ -41,7 +45,10 @@ subroutine coulomb_screened_init(flag,rcut,pp)
       external util_erf,lattice_omega,lattice_unita,lattice_unitg
       external kiril_coulomb_transform, kiril_coulomb_transform0
       external control_attenuation
+      logical  control_single_precision_on
+      external control_single_precision_on
 
+      has_single = control_single_precision_on()
       if (flag.eq.2) then
          EPSILON = control_attenuation()
       else
@@ -61,7 +68,10 @@ subroutine coulomb_screened_init(flag,rcut,pp)
 
 *     **** allocate vc memory ****
       value = BA_alloc_get(mt_dbl,npack0,'vc',vc_hndl,vc_indx)
-      if (.not. value) call errquit('out of heap memory',0, MA_ERR)
+      if (has_single)
+     >   value=value.and.
+     >         BA_alloc_get(mt_real,npack0,'svc',svc_hndl,svc_indx)
+      if (.not.value) call errquit('out of heap memory',0,MA_ERR)
 
       value = BA_push_get(mt_dcpl,nfft3d,'gk',gk(2),gk(1))
       value = value.and.
@@ -350,6 +360,12 @@ subroutine coulomb_screened_init(flag,rcut,pp)
 *     *** Pack the kernel ****
       call Pack_t_pack(0,dbl_mb(gk2(1)))
       call Pack_t_Copy(0,dbl_mb(gk2(1)),dbl_mb(vc_indx))
+      if (has_single) then
+         call coulom_screened_tosingle(npack0,
+     >                                 dbl_mb(vc_indx),
+     >                                 real_mb(svc_indx))
+      end if
+
 
       value = BA_pop_stack(glr(2))
       value = value.and.BA_pop_stack(gk2(2))
@@ -364,14 +380,26 @@ subroutine coulomb_screened_init(flag,rcut,pp)
 *     ***** DEBUG printing *****
 c      call coulomb_screened_init_print(rcut,pp)
 
+      return
+      end
 
 
+      subroutine coulom_screened_tosingle(n,a8,a4)
+      implicit none
+      integer n
+      real*8 a8(*)
+      real*4 a4(*)
+      integer i
+!$OMP DO
+      do i=1,n
+         a4(i) = real(a8(i))
+      end do
+!$OMP END DO
       return
       end
 
 
 
-
       subroutine coulomb_screened_end()
       implicit none
 #include "bafdecls.fh"
@@ -379,9 +407,16 @@ subroutine coulomb_screened_end()
 *     **** common block used for coulomb.f ****
       integer vc_indx,vc_hndl
       common / vc_screened_block / vc_indx,vc_hndl
+
+      logical has_single
+      integer svc_indx,svc_hndl
+      common / svc_screened_block / svc_indx,svc_hndl,has_single
+
       logical value
 
       value = BA_free_heap(vc_hndl)
+      if (has_single) value=value.and.BA_free_heap(svc_hndl)
+
       return
       end
 
@@ -408,6 +443,29 @@ subroutine coulomb_screened_v(dng,vc_out)
       end
 
 
+      subroutine coulomb_screened_s_v(dng,vc_out)
+      implicit none
+      complex dng(*)
+      complex vc_out(*)
+
+#include "bafdecls.fh"
+
+
+*     **** common block used for coulomb.f ****
+      logical has_single
+      integer svc_indx,svc_hndl
+      common / svc_screened_block / svc_indx,svc_hndl,has_single
+
+
+      call nwpw_timing_start(7)
+      call Packs_tc_Mul(0,real_mb(svc_indx),dng,vc_out)
+      call nwpw_timing_end(7)
+
+      return
+      end
+
+
+
       real*8 function coulomb_screened_e(dng)
       implicit none
       complex*16 dng(*)
@@ -449,6 +507,50 @@ real*8 function coulomb_screened_e(dng)
       end
 
 
+
+      real function coulomb_screened_s_e(dng)
+      implicit none
+      complex dng(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** common block used for coulomb.f ****
+      logical has_single
+      integer svc_indx,svc_hndl
+      common / svc_screened_block / svc_indx,svc_hndl,has_single
+
+*     **** local variables ****
+      integer npack0
+      real ec
+
+      integer tmp1(2)
+      logical value
+
+*     **** external functions ****
+      real*8  lattice_omega
+      external lattice_omega
+
+      call nwpw_timing_start(7)
+
+      call Pack_npack(0,npack0)
+      value = BA_push_get(mt_real,npack0,'tmp1',tmp1(2),tmp1(1))
+      if (.not. value) call errquit('out of stack memory',0, MA_ERR)
+
+      call Packs_ct_Sqr(0,dng,real_mb(tmp1(1)))
+      call Packs_tt_dot(0,real_mb(tmp1(1)),real_mb(svc_indx),ec)
+      ec = 0.5*ec*real(lattice_omega())
+
+      value = BA_pop_stack(tmp1(2))
+
+      call nwpw_timing_end(7)
+      coulomb_screened_s_e = ec
+      return
+      end
+
+
+
+
       real*8 function icoulomb_screened_e(dng)
       implicit none
       complex*16 dng(*)
@@ -488,6 +590,45 @@ real*8 function icoulomb_screened_e(dng)
       end
 
 
+      real function icoulomb_screened_s_e(dng)
+      implicit none
+      complex dng(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** common block used for coulomb.f ****
+      logical has_single
+      integer svc_indx,svc_hndl
+      common / svc_screened_block / svc_indx,svc_hndl,has_single
+
+*     **** local variables ****
+      integer tmp1(2)
+      integer npack0
+      real ec
+
+*     **** external functions ****
+      real*8   lattice_omega
+      external lattice_omega
+
+      call nwpw_timing_start(7)
+      call Pack_npack(0,npack0)
+      if (.not.BA_push_get(mt_real,npack0,'tmp1',tmp1(2),tmp1(1)))
+     > call errquit('out of stack',0, MA_ERR)
+
+      call Packs_ct_Sqr(0,dng,real_mb(tmp1(1)))
+      call Packs_tt_idot(0,real_mb(tmp1(1)),real_mb(svc_indx),ec)
+      ec = 0.50*ec*real(lattice_omega())
+
+      if (.not.BA_pop_stack(tmp1(2)))
+     >  call errquit('popping stack memory',0,MA_ERR)
+      call nwpw_timing_end(7)
+
+      icoulomb_screened_s_e = ec
+      return
+      end
+
+
 
 
 *     *******************************
diff --git a/src/nwpw/pspw/lib/coulomb/coulomb_screened_small.F b/src/nwpw/pspw/lib/coulomb/coulomb_screened_small.F
index 84aa2491802..ee15d8fa7fc 100644
--- a/src/nwpw/pspw/lib/coulomb/coulomb_screened_small.F
+++ b/src/nwpw/pspw/lib/coulomb/coulomb_screened_small.F
@@ -8,7 +8,7 @@
 *     ****************************************************
 *
       subroutine coulomb_screened_small_init(flag,rcut,pp)
-      implicit none 
+      logical sngle_prcsn
       integer flag
       real*8 rcut,pp
 
@@ -19,6 +19,10 @@ subroutine coulomb_screened_small_init(flag,rcut,pp)
       integer vc_indx,vc_hndl
       common / vc_screened_small_block / vc_indx,vc_hndl
 
+      logical has_single
+      integer svc_indx,svc_hndl
+      common / svc_screened_small_block / svc_indx,svc_hndl,has_single
+
 *     **** local variables ****
       real*8 EPSILON
 c      parameter (EPSILON=1.0d0)
@@ -41,7 +45,10 @@ subroutine coulomb_screened_small_init(flag,rcut,pp)
       external util_erf,lattice_omega_small,lattice_unita_small
       external kiril_coulomb_transform, kiril_coulomb_transform0
       external control_attenuation
+      logical  control_single_precision_on
+      external control_single_precision_on
 
+      has_single = control_single_precision_on()
       if (flag.eq.2) then
          EPSILON = control_attenuation()
       else
@@ -61,6 +68,9 @@ subroutine coulomb_screened_small_init(flag,rcut,pp)
 
 *     **** allocate vc memory ****
       value = BA_alloc_get(mt_dbl,npack0,'vc',vc_hndl,vc_indx)
+      if (has_single) 
+     >   value = value.and.
+     >           BA_alloc_get(mt_real,npack0,'svc',svc_hndl,svc_indx)
       if (.not. value) call errquit('out of heap memory',0, MA_ERR)
 
       value = BA_push_get(mt_dcpl,nfft3d,'gk',gk(2),gk(1))
@@ -354,10 +364,16 @@ subroutine coulomb_screened_small_end()
 *     **** common block used for coulomb.f ****
       integer vc_indx,vc_hndl
       common / vc_screened_small_block / vc_indx,vc_hndl
+
+      logical has_single
+      integer svc_indx,svc_hndl
+      common / svc_screened_small_block / svc_indx,svc_hndl,has_single
+
       logical value
 
       value = BA_free_heap(vc_hndl)
-      if (.not. value) 
+      if (has_single) value=value.and.BA_free_heap(svc_hndl)
+      if (.not.value) 
      >   call errquit('coulomb_screened_small_end: free heap',0,
      >                MA_ERR)
       return
@@ -389,6 +405,34 @@ subroutine coulomb_screened_small_v(dng,vc_out)
       return 
       end
 
+*     ****************************************************
+*     *                                                  *
+*     *             coulomb_screened_small_s_v           *
+*     *                                                  *
+*     ****************************************************
+      subroutine coulomb_screened_small_s_v(dng,vc_out)
+      implicit none
+      complex dng(*)
+      complex vc_out(*)
+
+#include "bafdecls.fh"
+
+*     **** common block used for coulomb.f ****
+      logical has_single
+      integer svc_indx,svc_hndl
+      common / svc_screened_small_block / svc_indx,svc_hndl,has_single
+
+      call nwpw_timing_start(7)
+
+      call Packs_tc_Mul(2,real_mb(svc_indx),dng,vc_out)
+
+      call nwpw_timing_end(7)
+
+      return
+      end
+
+
+
 
 *     ****************************************************
 *     *                                                  *
@@ -439,6 +483,56 @@ real*8 function coulomb_screened_small_e(dng)
       end
 
 
+*     ****************************************************
+*     *                                                  *
+*     *             coulomb_screened_small_s_e           *
+*     *                                                  *
+*     ****************************************************
+      real function coulomb_screened_small_s_e(dng)
+      implicit none
+      complex dng(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** common block used for coulomb.f ****
+      logical has_single
+      integer svc_indx,svc_hndl
+      common / svc_screened_small_block / svc_indx,svc_hndl,has_single
+
+*     **** local variables ****
+      integer npack0
+      real ec
+
+      integer tmp1(2)
+      logical value
+
+*     **** external functions ****
+      real*8   lattice_omega_small
+      external lattice_omega_small
+
+      call nwpw_timing_start(7)
+
+      call Pack_npack(2,npack0)
+      value = BA_push_get(mt_real,npack0,'tmp1',tmp1(2),tmp1(1))
+      if (.not.value)
+     >call errquit('coulomb_screened_small_e:out stack',0,MA_ERR)
+
+      call Pack_ct_Sqr(2,dng,real_mb(tmp1(1)))
+      call Pack_tt_dot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec)
+
+      ec = 0.50*ec*real(lattice_omega_small())
+
+      value = BA_pop_stack(tmp1(2))
+      if (.not.value)
+     >   call errquit('coulomb_screened_small_s_e:pop stack',1,MA_ERR)
+
+      call nwpw_timing_end(7)
+      coulomb_screened_small_s_e = ec
+      return
+      end
+
+
 *     ****************************************************
 *     *                                                  *
 *     *            icoulomb_screened_small_e             *
@@ -482,6 +576,52 @@ real*8 function icoulomb_screened_small_e(dng)
       return
       end
 
+*     ****************************************************
+*     *                                                  *
+*     *            icoulomb_screened_small_s_e           *
+*     *                                                  *
+*     ****************************************************
+      real function icoulomb_screened_small_s_e(dng)
+      implicit none
+      complex dng(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** common block used for coulomb.f ****
+      logical has_single
+      integer svc_indx,svc_hndl
+      common / svc_screened_small_block / svc_indx,svc_hndl,has_single
+
+*     **** local variables ****
+      integer tmp1(2)
+      integer npack0
+      real ec
+
+*     **** external functions ****
+      real*8   lattice_omega_small
+      external lattice_omega_small
+
+      call nwpw_timing_start(7)
+      call Pack_npack(2,npack0)
+      if (.not.BA_push_get(mt_real,npack0,'tmp1',tmp1(2),tmp1(1)))
+     >   call errquit('icoulomb_screened_small_e:out stack',0,MA_ERR)
+
+      call Packs_ct_Sqr(2,dng,real_mb(tmp1(1)))
+      call Packs_tt_idot(2,real_mb(tmp1(1)),real_mb(svc_indx),ec)
+
+      ec = 0.5*ec*real(lattice_omega_small())
+
+      if (.not.BA_pop_stack(tmp1(2)))
+     >   call errquit('icoulomb_screened_small_e:pop stack',0,MA_ERR)
+      call nwpw_timing_end(7)
+
+      icoulomb_screened_small_s_e = ec
+      return
+      end
+
+
+
 
 
 
diff --git a/src/nwpw/pspw/lib/electron/electron.F b/src/nwpw/pspw/lib/electron/electron.F
index 31d72c00819..2dd73eed006 100644
--- a/src/nwpw/pspw/lib/electron/electron.F
+++ b/src/nwpw/pspw/lib/electron/electron.F
@@ -356,6 +356,8 @@ subroutine electron_cpmd_update(psi0,psi1,psi2,hml,dte)
 c
 c      return
 c      end
+
+
  
 *     ***********************************
 *     *					*
@@ -629,6 +631,184 @@ real*8 function electron_energy0(psi_k)
       end
 
 
+
+*     ***********************************
+*     *                                 *
+*     *    electron_energy_remainder    *
+*     *                                 *
+*     ***********************************
+      real*8 function electron_energy_remainder(psi_k,dn,dng,dnall)
+      implicit none
+      complex*16 psi_k(*)
+      real*8     dn(*)
+      complex*16 dng(*)
+      real*8     dnall(*)
+
+#include "bafdecls.fh"
+#include "electron_common.fh"
+
+
+*     **** local variables ****
+      integer n2ft3d
+      integer ii,ms,n1(2),n2(2),nx,ny,nz
+      real*8  sum,eorbit,ehartr,exc,pxc,exc2,pxc2,dv,eion_core
+      real*8  ehartree_atom,ecmp_cmp,ecmp_pw,exc_atom,pxc_atom,eke_core
+      real*8  total_energy
+
+      real*8 e1,e2
+      common /eenergy_tmp_common/ e1,e2
+
+
+*     **** external functions *****
+      logical  pspw_SIC,pspw_SIC_relaxed,psp_U_psputerm,psp_pawexist
+      logical  pspw_HFX,pspw_HFX_relaxed,meta_found,nwpw_meta_gga_on
+      integer  control_version
+      real*8   lattice_omega,coulomb_e,electron_ehartree2
+      real*8   nwpw_meta_gga_pxc,psp_kinetic_core,psp_ion_core
+      real*8   psp_hartree_atom,psp_hartree_cmp_cmp
+      real*8   psp_hartree_cmp_pw
+      external pspw_SIC,pspw_SIC_relaxed,psp_U_psputerm,psp_pawexist
+      external pspw_HFX,pspw_HFX_relaxed,meta_found,nwpw_meta_gga_on
+      external control_version
+      external lattice_omega,coulomb_e,electron_ehartree2
+      external nwpw_meta_gga_pxc,psp_kinetic_core,psp_ion_core
+      external psp_hartree_atom,psp_hartree_cmp_cmp
+      external psp_hartree_cmp_pw
+      logical  pspw_V_APC_on
+      external pspw_V_APC_on
+      integer  pspw_Efield_type
+      external pspw_Efield_type
+      real*8   dipole_Efield_e,dipole_Efield_p
+      external dipole_Efield_e,dipole_Efield_p
+
+      call D3dB_nx(1,nx)
+      call D3dB_ny(1,ny)
+      call D3dB_nz(1,nz)
+
+
+      dv = lattice_omega()/dble(nx*ny*nz)
+
+      n2ft3d = 2*nfft3d
+      n1(1) = 1
+      n1(2) = neq(1) + 1
+      n2(1) = neq(1)
+      n2(2) = neq(1) + neq(2)
+
+
+*     *** get orbital energies - zero out eorbit ****
+      eorbit = 0.0d0 
+
+*     **** get coulomb energy ****
+      ehartr = 0.0d0
+      if (control_version().eq.3) ehartr = coulomb_e(dng)
+      if (control_version().eq.4) ehartr = electron_ehartree2(dn)
+
+*     **** get exchange-correlation energy ****
+      call D3dB_rr_dot(1,dnall(1),
+     >                dbl_mb(xce(1)),
+     >                e1)
+      call D3dB_rr_dot(1,dn(1),
+     >                 dbl_mb(xcp(1)),
+     .                 e2)
+      exc = e1
+      pxc = e2
+      if (ispin.eq.1) then
+         exc= exc + exc
+         pxc= pxc + pxc
+      else
+         call D3dB_rr_dot(1,dnall(1+n2ft3d),
+     >                    dbl_mb(xce(1)),
+     >                    e1)
+         call D3dB_rr_dot(1,dn(1+n2ft3d),
+     >                    dbl_mb(xcp(1)+n2ft3d),
+     >                    e2)
+         exc2 = e1
+         pxc2 = e2
+         exc = exc + exc2
+         pxc = pxc + pxc2
+      end if
+      exc = exc*dv
+      pxc = pxc*dv
+
+*     **** meta_GGA energy ****
+      if (nwpw_meta_gga_on()) then
+         pxc = pxc + nwpw_meta_gga_pxc(ispin,neq,psi_k)
+      end if
+
+      total_energy = eorbit + exc - ehartr - pxc
+
+
+
+*     **** PAW ee terms ****
+      if (psp_pawexist()) then
+         eke_core      = psp_kinetic_core()
+         eion_core     = psp_ion_core()
+         ehartree_atom = psp_hartree_atom(ispin,neq,psi_k)
+         ecmp_cmp      = psp_hartree_cmp_cmp(ispin)
+         ecmp_pw       = psp_hartree_cmp_pw(ispin,dng,dn)
+         call psp_xc_atom(ispin,neq,psi_k,exc_atom,pxc_atom)
+
+         total_energy = total_energy + exc_atom - pxc_atom
+     >                - ehartree_atom - ecmp_cmp - ecmp_pw
+c     >                + eke_core + eion_core
+      end if
+
+*     **** SIC corrections ****
+      if (pspw_SIC()) then
+      if (pspw_SIC_relaxed()) then
+         call pspw_energy_SIC(ispin,dbl_mb(psi_r(1)),
+     >                        ehsic,
+     >                        phsic,
+     >                        exsic,
+     >                        pxsic)
+         total_energy = total_energy + ehsic + exsic - phsic - pxsic
+      end if
+      end if
+
+*     **** HFX energy ****
+      if (pspw_HFX()) then
+      if (pspw_HFX_relaxed()) then
+         call pspw_energy_HFX(ispin,dbl_mb(psi_r(1)),
+     >                        ehfx,
+     >                        phfx)
+         total_energy = total_energy + ehfx - phfx
+      end if
+      end if
+
+*     **** DFT+U energy ****
+      if (psp_U_psputerm()) then
+         call psp_U_psputerm_energy(edftu,pdftu)
+         total_energy = total_energy + edftu - pdftu
+      end if
+
+
+*     **** metadynamics energy ****
+      if (meta_found()) then
+         call meta_energypotential(ispin,neq,psi_k,emeta,pmeta)
+         total_energy = total_energy + emeta - pmeta
+      end if
+
+*     **** APC energy ****
+      if (pspw_V_APC_on()) then
+         call pspw_E_APC(eapc,papc)
+         total_energy = total_energy + eapc - papc
+      end if
+
+*     **** get pspw_charge and pspw_Efield energies ****
+      if ((field_exist).and.(pspw_Efield_type().eq.0)) then
+         total_energy=total_energy+dipole_Efield_e()-dipole_Efield_p()
+      end if
+
+
+*     **** total energy ****
+      electron_energy_remainder = total_energy
+
+      return
+      end
+
+
+
+
 *     ***********************************
 *     *                                 *
 *     *         electron_eorbit_noocc   *
@@ -2499,7 +2679,7 @@ subroutine electron_gen_scf_potentials(dn,dng,dnall)
       logical value
       integer n2ft3d,gga
       integer tmp1(2),r_grid(2)
-      real*8  gmma
+      real*8  gmma,ftmp(3)
 
 *     **** external functions ****
       integer  control_gga,control_version
@@ -2541,10 +2721,10 @@ subroutine electron_gen_scf_potentials(dn,dng,dnall)
      >                      1,MA_ERR)
          end if
 
-         if (pspw_V_APC_on()) then
-            call electron_gen_vl_potential()
-            call pspw_V_APC(ispin,ne,dng,dcpl_mb(vl(1)),eapc,papc)
-         end if
+c         if (pspw_V_APC_on()) then
+c            call electron_gen_vl_potential()
+c            call pspw_V_APC(ispin,ne,dng,dcpl_mb(vl(1)),eapc,papc)
+c         end if
 
          value = BA_pop_stack(tmp1(2)) 
          if (.not. value) call errquit(
@@ -2552,6 +2732,12 @@ subroutine electron_gen_scf_potentials(dn,dng,dnall)
      >       MA_ERR)
       end if
 
+      if (pspw_V_APC_on()) then
+         call electron_gen_vl_potential()
+         call pspw_V_APC(ispin,ne,dng,dcpl_mb(vl(1)),eapc,papc,
+     >                   .false.,ftmp)
+      end if
+
 *    **** xc potential ****
       call v_bwexc_all(gga,n2ft3d,ispin,dnall,
      >                 dbl_mb(xcp(1)),dbl_mb(xce(1)))
diff --git a/src/nwpw/pspw/lib/electron/psi_H.F b/src/nwpw/pspw/lib/electron/psi_H.F
index a1e3fcdea34..5a40902a29b 100644
--- a/src/nwpw/pspw/lib/electron/psi_H.F
+++ b/src/nwpw/pspw/lib/electron/psi_H.F
@@ -102,20 +102,19 @@ subroutine psi_H(ispin,neq,
          value = value.and.
      >           BA_push_get(mt_dbl,(neq(1)+neq(2))*n2ft3d,
      >                        'Hpsi_r',Hpsi_r(2),Hpsi_r(1))
-         !call dcopy((ne(1)+ne(2))*n2ft3d,0.0d0,0,dbl_mb(Hpsi_r(1)),1)
          call Parallel_shared_vector_zero(.false.,
      >                                    (neq(1)+neq(2))*n2ft3d,
      >                                    dbl_mb(Hpsi_r(1)))
       end if
       if (.not. value) call errquit('psi_H:out of stack memory',0,
      &       MA_ERR)
-      !call dcopy(2*nfft3d,0.0d0,0,dcpl_mb(vall(1)),1)
-      !call dcopy(2*nfft3d,0.0d0,0,dcpl_mb(vpsi(1)),1)
 
-      !call D3dB_c_Zero(1,dcpl_mb(vall(1)))
-      !call D3dB_c_Zero(1,dcpl_mb(vpsi(1)))
+      call Parallel_shared_vector_zero(.false.,
+     >                           2*nfft3d,dcpl_mb(vall(1)))
+      call Parallel_shared_vector_zero(.true.,
+     >                           2*nfft3d,dcpl_mb(vpsi(1)))
       call nwpw_timing_end(12)
-      
+
 
       scal2 = 1.0d0/lattice_omega()
       scal1 = 1.0d0/dble(nx*ny*nz)
@@ -204,7 +203,6 @@ subroutine psi_H(ispin,neq,
         if (periodic_efield) then
            call dipole_Efield_Vnl(ispin,neq,n2ft3d,psi_r,
      >                            dbl_mb(Hpsi_r(1)),edpol)
-           !write(*,*) "EDPOL=",edpol
         end if
       end if
 
@@ -214,6 +212,7 @@ subroutine psi_H(ispin,neq,
 *     ************************************************************** 
 
 
+
       indx1 = 1
       indx2 = 1
       done  = .false.
diff --git a/src/nwpw/pspw/lib/exchange-correlation/scan.f b/src/nwpw/pspw/lib/exchange-correlation/scan.f
index cd337a338a7..fdae913f551 100644
--- a/src/nwpw/pspw/lib/exchange-correlation/scan.f
+++ b/src/nwpw/pspw/lib/exchange-correlation/scan.f
@@ -1,3 +1,4 @@
+
 *     ************************************************
 *     *                                              *
 *     *                nwpw_scan_x                   *
@@ -14,10 +15,13 @@ subroutine nwpw_scan_x(pi,thrd,frthrd,fvthrd,etthrd,
       real*8 a1,b1,b2,b3,b4,c1x,c2x,dx,muAK,K1,h0x 
       real*8 Cx,P23
       real*8 n,agr,tau
+
 *     ***** output *****
       real*8 xe,dfdnx,dfdagrx,dfdtaux
+
 *     ***** local declarations *****
       real*8 n_13,n_23,n_53,n_83,inv_n,agr2,tauW,tauU
+      real*8 dtauW_dn,dtauW_dagr,dtauU_dn
       real*8 p,p_14,dp_dn,dp_dagr
       real*8 z,z2,fz,dz_dn,dz_dagr,dz_dtau
       real*8 alpha,dalpha_dn,dalpha_dagr,dalpha_dtau
@@ -25,10 +29,11 @@ subroutine nwpw_scan_x(pi,thrd,frthrd,fvthrd,etthrd,
       real*8 exp1,exp2,exp3,exp4,exp5
       real*8 x1,x2,x,dx1_dp,dx2_dp,dx_dp,dx_dalpha
       real*8 denh1x,numh1x,h1x,dh1x_dx,dh1x_dp,dh1x_dalpha
-      real*8 gx,dgx_dp
+      real*8 gx,dgx_dp,dgx_dn,dgx_dagr
       real*8 fxa,dfxa_dalpha
       real*8 Fx,dFx_dp,dFx_dalpha,dFx_dn,dFx_dagr,dFx_dtau
       real*8 ex0,nex0
+
 *     ***** SCAN constants *****
       real*8 thr1,thr2
       parameter (thr1 = 0.996d0)
@@ -41,8 +46,11 @@ subroutine nwpw_scan_x(pi,thrd,frthrd,fvthrd,etthrd,
       inv_n = 1.0d0/n
       agr2  = agr*agr
 
-      p       =  agr2/(4.0d0*P23*n_83)
-      p_14    =  dsqrt(dsqrt(1.0d0/(4.0d0*P23)))*dsqrt(agr)/n_23 
+      ex0  = Cx*n_13
+      nex0 = n*ex0
+
+      p       =  agr2/(4.0d0*P23*n_83)                             !*** p = s**2       ***
+      p_14    =  dsqrt(dsqrt(1.0d0/(4.0d0*P23)))*dsqrt(agr)/n_23   !*** p_14 = sqrt(s) ***
       dp_dn   = -etthrd*p*inv_n
       dp_dagr =  2.0d0*p/agr
 c     dp_dtau =  0.0d0
@@ -50,94 +58,138 @@ subroutine nwpw_scan_x(pi,thrd,frthrd,fvthrd,etthrd,
       tauW  = 0.125d0*agr2*inv_n
       tauU  = 0.3d0*P23*n_53
 
-      z       = tauW/tau
-      dz_dn   = -z*inv_n
-      dz_dagr =  2.0d0*z/agr
-      dz_dtau = -z/tau
+      dtauW_dn   = -0.125d0*agr2*inv_n*inv_n
+      dtauW_dagr = 0.25d0*agr*inv_n
+      dtauU_dn   = 0.5d0*P23*n_23
 
-      z2 = z*z
 
-      alpha       = fvthrd*p*(1.0d0/z - 1.0d0)
-      dalpha_dn   = fvthrd*(-p*dz_dn/z2 + dp_dn*(1.0d0/z - 1.0d0))
-      dalpha_dagr = (alpha/p)*dp_dagr - fvthrd*(p/z2)*dz_dagr
-      dalpha_dtau = 1.0d0/tauU
+      !**** alpha == 0, Fx just a function of s, or n and agr, Fx(s), Fx(n,agr) ****
+      if ((tau-tauW).le.0.0d0) then
 
-      oma  = 1.0d0 - alpha
-      oma2 = oma*oma
+         !*** s == 0 ***
+         if (p_14.lt.0.002d0) then 
+            !gx = 1.0  dgx_dp   = 0.0d0 dgx_dn   = 0.0d0 dgx_dagr = 0.0d0
+            xe       = ex0*h0x
+            dfdnx    = frthrd*xe
+            dfdagrx  = 0.0d0
+            dfdtaux  = 0.0d0
 
-      exp1 = dexp(-b4*p/muAK)
-      exp2 = dexp(-b3*oma2)
+         !*** s > 0 ***
+         else
+            gx       = 1.0 - dexp(-a1/p_14)
+            dgx_dp   = -0.25d0*a1*dexp(-a1/p_14)/(p*p_14)
+            dgx_dn   = dgx_dp*dp_dn
+            dgx_dagr = dgx_dp*dp_dagr
 
-      x1 = muAK*p*(1.0d0 + (b4*p/muAK)*exp1)
-      x2 = b1*p + b2*oma*exp2
+            Fx      = h0x*gx
+            dFx_dn  = h0x*dgx_dn
+            dFx_dagr = h0x*dgx_dagr
+            dFx_dtau = 0.0d0
 
-      x = x1 + x2*x2
+            xe       = ex0*Fx
+            dfdnx    = nex0*dFx_dn     + frthrd*xe
+            dfdagrx  = nex0*dFx_dagr
+            dfdtaux  = 0.0d0
+         end if
 
-      denh1x = K1 + x
-      numh1x = denh1x + K1*x
-      h1x    = numh1x/denh1x
 
-      if (p_14 .lt. 0.002d0) then
-         exp3 = 0.0d0
+      !**** alpha > 0, Fx a function of s and alpha, or n, agr,and tau, Fx(s,alpha), Fx(n,agr,tau) ****
       else
-         exp3 = dexp(-a1/p_14)
-      endif
+         alpha = (tau-tauW)/tauU
+         oma  = 1.0d0 - alpha
+         oma2 = oma*oma
+         dalpha_dn   = -(dtauW_dn + alpha*dtauU_dn)/tauU
+         dalpha_dagr = -dtauW_dagr/tauU
+         dalpha_dtau = 1.0d0/tauU
+
+         !*** s == 0 ***
+         if (p_14.lt.0.002d0) then 
+            !gx = 1.0  dgx_dp = 0.0d0 dgx_dn = 0.0d0 dgx_dagr = 0.0d0 dgx_dtau = 0
+            x2 = b2*oma*dexp(-b3*oma2)
+            x = x2*x2
+
+            dx_dalpha = -2.0d0*b2*b2*oma*dexp(-2.0d0*b3*oma2)
+     >                  *(1.0d0-2.0d0*b3*oma2)
+
+            h1x         = 1.0d0 + K1 - K1/(1.0d0 + x/K1) 
+            dh1x_dalpha = dx_dalpha/(1.0d0+x/K1)**2 
+
+            fxa         = 0.0d0
+            dfxa_dalpha = 0.0d0
+            if (alpha.lt.1.0d0) then
+               fxa         = dexp(-c1x*alpha/oma)
+               dfxa_dalpha = -c1x*dexp(-c1x*alpha/oma)/oma2
+            else if (alpha.gt.1.0d0) then
+               fxa         = -dx*dexp(c2x/oma)
+               dfxa_dalpha = -c2x*dx*dexp(c2x/oma)/oma2
+            end if
+
+            Fx = (h1x + fxa*(h0x - h1x))
+            
+            dFx_dn   = ( dh1x_dalpha*(1.0d0-fxa) 
+     >               +  (h0x-h1x)*dfxa_dalpha   )*dalpha_dn
+            dFx_dagr = ( dh1x_dalpha*(1.0d0-fxa) 
+     >               +  (h0x-h1x)*dfxa_dalpha   )*dalpha_dagr
+            dFx_dtau = ( dh1x_dalpha*(1.0d0-fxa) 
+     >               +  (h0x-h1x)*dfxa_dalpha   )*dalpha_dtau
+
+            xe       = ex0*Fx
+            dfdnx    = nex0*dFx_dn     + frthrd*xe
+            dfdagrx  = nex0*dFx_dagr
+            dfdtaux  = nex0*dFx_dtau
+
+
+         !*** s > 0 ***
+         else
+            gx       = 1.0 - dexp(-a1/p_14)
+            dgx_dp   = -0.25d0*a1*dexp(-a1/p_14)/(p*p_14)
+            dgx_dn   = dgx_dp*dp_dn
+            dgx_dagr = dgx_dp*dp_dagr
+
+            x1 = muAK*p*(1.0d0 + (b4*p/muAK)*dexp(-b4*p/muAK))
+            x2 = b1*p + b2*oma*dexp(-b3*oma2)
+            x  = x1 + x2*x2
+
+            dx1_dp    = muAK + b4*p*dexp(-b4*p/muAK)*(2.0d0 - p*b4/muAK)
+            dx2_dp    = b1
+            dx_dp     = dx1_dp + 2.0d0*x2*dx2_dp
+            dx_dalpha = -2.0d0*b2*dexp(-b3*oma2)*x2
+     >                  *(1.0d0-2*b3*oma2)
+
+            h1x         = 1.0d0 + K1 - K1/(1.0d0 + x/K1) 
+            dh1x_dp     = dx_dp/(1.0d0+x/K1)**2
+            dh1x_dalpha = dx_dalpha/(1.0d0+x/K1)**2 
+
+            fxa         = 0.0d0
+            dfxa_dalpha = 0.0d0
+            if (alpha.lt.1.0d0) then
+               fxa         = dexp(-c1x*alpha/oma)
+               dfxa_dalpha = -c1x*dexp(-c1x*alpha/oma)/oma2
+            else if (alpha.gt.1.0d0) then
+               fxa         = -dx*dexp(c2x/oma)
+               dfxa_dalpha = -c2x*dx*dexp(c2x/oma)/oma2
+            end if
+
+            Fx = (h1x + fxa*(h0x - h1x))*gx
+
+            dFx_dp     = dgx_dp*(h1x + fxa*(h0x - h1x)) 
+     >                 + gx*dh1x_dp*(1.0d0 - fxa)
+            dFx_dalpha = gx*(dh1x_dalpha + dfxa_dalpha*(h0x - h1x) 
+     >                 - fxa*dh1x_dalpha)
+
+            dFx_dn   = dFx_dalpha*dalpha_dn   + dFx_dp*dp_dn
+            dFx_dagr = dFx_dalpha*dalpha_dagr + dFx_dp*dp_dagr
+            dFx_dtau = dFx_dalpha*dalpha_dtau
+
+            xe       = ex0*Fx
+            dfdnx    = nex0*dFx_dn     + frthrd*xe
+            dfdagrx  = nex0*dFx_dagr
+            dfdtaux  = nex0*dFx_dtau
+         end if
 
-      gx = 1.0d0 - exp3
-
-      if (alpha .ge. thr1) then
-         exp4 = 0.0d0
-      else
-         exp4 = dexp(-c1x*alpha/oma)
       end if
 
-      if (alpha .le. thr2) then
-         exp5 = 0.0d0
-      else
-         exp5 = dexp(c2x/oma)
-      end if
 
-      fxa = exp4 - dx*exp5
-
-      Fx = (h1x + fxa*(h0x - h1x))*gx
-
-      if (p_14 .lt. 0.001d0) then
-         dgx_dp =  0.0d0
-      else
-         dgx_dp = -0.25d0*a1*exp3/(p*p_14)
-      end if
-
-      dx1_dp    = muAK + b4*p*exp1*(2.0d0 - p*b4/muAK)
-      dx2_dp    = b1
-      dx_dp     = dx1_dp + 2.0d0*x2*dx2_dp
-      dx_dalpha = 2.0d0*b2*exp2*x2*(2.0d0*b3*oma2 - 1.0d0)
-
-      dh1x_dx     = (K1/denh1x)**2.0d0
-      dh1x_dp     = dh1x_dx*dx_dp
-      dh1x_dalpha = dh1x_dx*dx_dalpha
-
-      if ((alpha .ge. thr1) .and. (alpha .le. thr2)) then
-        dfxa_dalpha = 0.0d0
-      else
-        dfxa_dalpha = -(c1x*exp4 + dx*exp5*c2x)/oma2
-      end if
-
-      dFx_dp     = dgx_dp*(h1x + fxa*(h0x - h1x)) 
-     &           + gx*dh1x_dp*(1.0d0 - fxa)
-      dFx_dalpha = gx*(dh1x_dalpha + dfxa_dalpha*(h0x - h1x) 
-     &           - fxa*dh1x_dalpha)
-
-      dFx_dn   = dFx_dalpha*dalpha_dn   + dFx_dp*dp_dn
-      dFx_dagr = dFx_dalpha*dalpha_dagr + dFx_dp*dp_dagr
-      dFx_dtau = dFx_dalpha*dalpha_dtau
-
-      ex0  = Cx*n_13
-      nex0 = n*ex0
-
-      xe       = ex0*Fx
-      dfdnx    = nex0*dFx_dn     + frthrd*xe
-      dfdagrx  = nex0*dFx_dagr
-      dfdtaux  = nex0*dFx_dtau
 
       return
       end
@@ -400,6 +452,7 @@ subroutine gen_SCAN_restricted(n2ft3d,rho_in,agr_in,tau_in,
         fdtauc = n*dfca_dtau*(ec0 - ec1)
 
         
+
         xce(i)   = x_parameter*ex     + c_parameter*ec
         fn(i)    = x_parameter*fnx    + c_parameter*fnc
         fdn(i)   = x_parameter*fdnx   + c_parameter*fdnc
diff --git a/src/nwpw/pspw/lib/hfx/GNUmakefile b/src/nwpw/pspw/lib/hfx/GNUmakefile
index 88d998392a0..b4233642461 100644
--- a/src/nwpw/pspw/lib/hfx/GNUmakefile
+++ b/src/nwpw/pspw/lib/hfx/GNUmakefile
@@ -3,13 +3,13 @@
 #
  SUBDIRS = 
 
- OBJ_OPTIMIZE = pspw_hfx.o pspw_hfx_localized.o
+ OBJ_OPTIMIZE = pspw_hfx.o pspw_shfx.o pspw_hfx_localized.o
 
 	  OBJ = 
 
       LIBRARY = libpspw.a
 
-    USES_BLAS = pspw_hfx.F pspw_hfx_localized.F
+    USES_BLAS = pspw_hfx.F pspw_shfx.F pspw_hfx_localized.F
 
   LIB_DEFINES = 
 
diff --git a/src/nwpw/pspw/lib/hfx/pspw_hfx.F b/src/nwpw/pspw/lib/hfx/pspw_hfx.F
index efb6f6a5716..4cc009ec1b4 100644
--- a/src/nwpw/pspw/lib/hfx/pspw_hfx.F
+++ b/src/nwpw/pspw/lib/hfx/pspw_hfx.F
@@ -24,13 +24,14 @@ subroutine pspw_init_HFX(rtdb,ispin0,ne)
       integer n1,n2,n3,mapping,ms,neq(2)
 
 *     **** external functions ****
-      logical  control_has_ngrid_small
-      external control_has_ngrid_small
+      logical  control_has_ngrid_small,control_single_precision_on
+      external control_has_ngrid_small,control_single_precision_on
       integer  control_version,control_mapping,Butter_size
       integer  Dneall_na_ptr
       external control_version,control_mapping,Butter_size
       external Dneall_na_ptr
 
+
       ispin = ispin0
       norbs(1) = 0
       norbs(2) = 0
@@ -45,6 +46,7 @@ subroutine pspw_init_HFX(rtdb,ispin0,ne)
       if (.not.btdb_get(rtdb,'pspw:HFX',mt_log,1,hfx_on))
      >   hfx_on = .false.
 
+
       if (.not.btdb_get(rtdb,'pspw:HFX_Lin',mt_log,1,lin_on)) 
      >   lin_on = .false.
       lin_run = .false.
@@ -90,6 +92,8 @@ subroutine pspw_init_HFX(rtdb,ispin0,ne)
 
       if (hfx_on) then
 
+         single_precision_on = control_single_precision_on()
+
          if (.not. btdb_get(rtdb,
      >                      'pspw:HFX_screening_radius',
      >                      mt_dbl,1,rcut)) 
@@ -226,6 +230,24 @@ subroutine pspw_init_HFX(rtdb,ispin0,ne)
            nrsize = (ne(1)+ne(2))*n2ft3d
         end if
 
+        if (single_precision_on) then
+        value = BA_alloc_get(mt_real,nrsize,
+     >                      'psi_r_replicated',
+     >                       psi_r_replicated(2),
+     >                       psi_r_replicated(1))
+        value = value.and.
+     >          BA_alloc_get(mt_real,nrsize,
+     >                      'Hpsi_r_replicated',
+     >                       Hpsi_r_replicated(2),
+     >                       Hpsi_r_replicated(1))
+        if (.not.value)   
+     >    call errquit('pspw_init_HFX: out of heap memory',4,MA_ERR)
+
+         call Parallel_shared_vector_szero(.false.,nrsize,
+     >                                    real_mb(psi_r_replicated(1)))
+         call Parallel_shared_vector_szero(.true.,nrsize,
+     >                                    real_mb(Hpsi_r_replicated(1)))
+        else
         value = BA_alloc_get(mt_dbl,nrsize,
      >                      'psi_r_replicated',
      >                       psi_r_replicated(2),
@@ -235,10 +257,32 @@ subroutine pspw_init_HFX(rtdb,ispin0,ne)
      >                      'Hpsi_r_replicated',
      >                       Hpsi_r_replicated(2),
      >                       Hpsi_r_replicated(1))
-        if (.not. value)   
+        if (.not.value)   
      >    call errquit('pspw_init_HFX: out of heap memory',4,MA_ERR)
-         call dcopy(nrsize,0.0d0,0,dbl_mb(psi_r_replicated(1)),1)
-         call dcopy(nrsize,0.0d0,0,dbl_mb(Hpsi_r_replicated(1)),1)
+
+         call Parallel_shared_vector_zero(.false.,nrsize,
+     >                                    dbl_mb(psi_r_replicated(1)))
+         call Parallel_shared_vector_zero(.true.,nrsize,
+     >                                    dbl_mb(Hpsi_r_replicated(1)))
+        end if
+      end if
+
+
+c     **** define extra psi and Hpsi for single precision ****
+      if (single_precision_on) then
+        call Dneall_neq(neq)
+        nsize_shfx = (neq(1)+neq(2))*n2ft3d
+        value = BA_alloc_get(mt_real,nsize_shfx,
+     >                      'psi_r_shfx',
+     >                       psi_r_shfx(2),
+     >                       psi_r_shfx(1))
+        value = value.and.
+     >          BA_alloc_get(mt_real,nsize_shfx,
+     >                      'Hpsi_r_shfx',
+     >                       Hpsi_r_shfx(2),
+     >                       Hpsi_r_shfx(1))
+        if (.not.value)   
+     >  call errquit('pspw_init_HFX:out of heap memory',4,MA_ERR)
       end if
 
       if (localize_on)  call pspw_hfx_localize_init()
@@ -342,6 +386,15 @@ subroutine pspw_end_HFX()
      >                  1,MA_ERR)
         end if
 
+c       **** deallocate extra psi and Hpsi for single precision ****
+        if (single_precision_on) then
+           value = value.and.BA_free_heap(psi_r_shfx(2))
+           value = value.and.BA_free_heap(Hpsi_r_shfx(2))
+           if (.not. value)
+     >     call errquit('pspw_end_HFX:error freeing heap memory',
+     >                  2,MA_ERR)
+        end if
+
       end if
 
       return
@@ -396,6 +449,7 @@ subroutine pspw_print_HFX(unit)
         else
           write(unit,1002)
         end if
+        if (single_precision_on) write(unit,1015)
         if (ispin.eq.1) then
          write(unit,1003) (int_mb(orbital_list(1,1)+i-1),i=1,norbs(1))
         else
@@ -455,6 +509,7 @@ subroutine pspw_print_HFX(unit)
      >       I2)
  1012 FORMAT(6x,"- attenuation parameter (nwpw:attenuation)       :",
      >       E10.3)
+ 1015 FORMAT(6x,"- HFX using single precision")
  1020 FORMAT(6x,"- HFX localized orbital solver")
  1021 FORMAT(6x,"- HFX localized orbital absolute overlap pruning")
  1022 FORMAT(6x,"- Overlap threshold low (pspw:HFX_localize_rin)  :",
@@ -488,6 +543,7 @@ subroutine pspw_potential_HFX(ispin0,psi_r,Hpsi_r)
 #include "pspw_hfx.fh"
 #include "errquit.fh"
 
+      integer i
       call nwpw_timing_start(33)
 
 
@@ -503,7 +559,27 @@ subroutine pspw_potential_HFX(ispin0,psi_r,Hpsi_r)
             call pspw_potential_HFX0(ispin0,dbl_mb(psiloc_r(1)),Hpsi_r)
             call pspw_hfx_localize_stop(Hpsi_r)
          else
-            call pspw_potential_HFX0(ispin0,psi_r,Hpsi_r)
+            if (single_precision_on) then
+               call pspw_tosingle_hfx(nsize_shfx,
+     >                                psi_r,
+     >                                real_mb(psi_r_shfx(1)))
+               call pspw_tosingle_hfx(nsize_shfx,
+     >                                Hpsi_r,
+     >                                real_mb(Hpsi_r_shfx(1)))
+
+               call pspw_potential_sHFX0(ispin0,
+     >                                   real_mb(psi_r_shfx(1)),
+     >                                   real_mb(Hpsi_r_shfx(1)))
+
+               call pspw_todouble_hfx(nsize_shfx,
+     >                                real_mb(psi_r_shfx(1)),
+     >                                psi_r)
+               call pspw_todouble_hfx(nsize_shfx,
+     >                                real_mb(Hpsi_r_shfx(1)),
+     >                                Hpsi_r)
+            else
+               call pspw_potential_HFX0(ispin0,psi_r,Hpsi_r)
+            end if
          end if
 
          !**** define Lin projectors ****
@@ -520,6 +596,35 @@ subroutine pspw_potential_HFX(ispin0,psi_r,Hpsi_r)
       return
       end
 
+      subroutine pspw_tosingle_hfx(n,a8,a4)
+      implicit none
+      integer n
+      real*8 a8(*)
+      real*4 a4(*)
+      integer i
+!$OMP DO
+      do i=1,n
+         a4(i) = real(a8(i))
+      end do
+!$OMP END DO
+      return
+      end
+
+      subroutine pspw_todouble_hfx(n,a4,a8)
+      implicit none
+      integer n
+      real*4 a4(*)
+      real*8 a8(*)
+      integer i
+!$OMP DO
+      do i=1,n
+         a8(i) = dble(a4(i))
+      end do
+!$OMP END DO
+      return
+      end
+
+
 *     ****************************
 *     *                    	 *
 *     *    pspw_potential_HFX0   *
@@ -545,8 +650,10 @@ subroutine pspw_potential_HFX0(ispin0,psi_r,Hpsi_r)
 
 
 *     ***** now do exchange as normal ****
+!$OMP MASTER
       ehfx = 0.0d0
       phfx = 0.0d0
+!$OMP END MASTER
       if (((norbs(1)+norbs(2)).ne.0).and.relaxed) then
 
          if (replicated) then
@@ -556,11 +663,12 @@ subroutine pspw_potential_HFX0(ispin0,psi_r,Hpsi_r)
                call Dneall_neq(neq)
                Levels = Butter_Levels(npj)
                do ms=1,ispin
-                  call dcopy(nrsize,0.0d0,0,
-     >                       dbl_mb(Hpsi_r_replicated(1)),1)
-                  call dcopy(neq(ms)*n2ft3d,
-     >                       psi_r(1+(ms-1)*neq(1)*n2ft3d),1,
-     >                       dbl_mb(psi_r_replicated(1)),1)
+                  call Parallel_shared_vector_zero(.false.,nrsize,
+     >                          dbl_mb(Hpsi_r_replicated(1)))
+                  call Parallel_shared_vector_copy(.true.,
+     >                       neq(ms)*n2ft3d,
+     >                       psi_r(1+(ms-1)*neq(1)*n2ft3d),
+     >                       dbl_mb(psi_r_replicated(1)))
 
                   do l=0,Levels-1
                      call D1dB_Brdcst_step(l,
@@ -633,13 +741,16 @@ subroutine pspw_potential_HFX0(ispin0,psi_r,Hpsi_r)
 
 *           **** reduceall algorithm ****
             else
-            call dcopy(nrsize,0.0d0,0,dbl_mb(psi_r_replicated(1)),1)
-            call dcopy(nrsize,0.0d0,0,dbl_mb(Hpsi_r_replicated(1)),1)
+            call Parallel_shared_vector_zero(.false.,
+     >                          nrsize,dbl_mb(psi_r_replicated(1)))
+            call Parallel_shared_vector_zero(.true.,
+     >                          nrsize,dbl_mb(Hpsi_r_replicated(1)))
             do q=1,neqall
                call Dneall_qton(q,n)
                indx1 = (q-1)*n2ft3d + 1
                indx2 = psi_r_replicated(1)+(n-1)*n2ft3d
-               call dcopy(n2ft3d,psi_r(indx1),1,dbl_mb(indx2),1)
+               call Parallel_shared_vector_copy(.true.,n2ft3d,
+     >                                    psi_r(indx1),dbl_mb(indx2))
             end do
             call D1dB_Vector_SumAll(nrsize,dbl_mb(psi_r_replicated(1)))
             call pspw_potential_HFX_sub(ispin0,
@@ -720,13 +831,14 @@ subroutine pspw_energy_HFX0(ispin0,psi_r,ehfx_out,phfx_out)
 
 c     **** calculate HFX energy  ****
          if (replicated) then
-
-            call dcopy(nrsize,0.0d0,0,dbl_mb(psi_r_replicated(1)),1)
+            call Parallel_shared_vector_zero(.true.,
+     >                          nrsize,dbl_mb(psi_r_replicated(1)))
             do q=1,neqall
                call Dneall_qton(q,n)
                indx1 = (q-1)*n2ft3d + 1
                indx2 = psi_r_replicated(1)+(n-1)*n2ft3d
-               call dcopy(n2ft3d,psi_r(indx1),1,dbl_mb(indx2),1)
+               call Parallel_shared_vector_copy(.true.,n2ft3d,
+     >                                  psi_r(indx1),dbl_mb(indx2))
             end do
             call D1dB_Vector_SumAll(nrsize,dbl_mb(psi_r_replicated(1)))
             call pspw_energy_HFX_sub(ispin0,
@@ -791,9 +903,9 @@ subroutine pspw_potential_HFX_orb(ms,psi_r,
         value = value.and.
      >          BA_push_get(mt_dbl,(n2ft3d),'tmp1_hfx',tmp1(2),tmp1(1))
         if (.not. value) call errquit('out of stack memory',0, MA_ERR)
-        call dcopy(n2ft3d,0.0d0,0,dbl_mb(dn(1)),1)
-        call dcopy(n2ft3d,0.0d0,0,dbl_mb(vij(1)),1)
-        call dcopy(n2ft3d,0.0d0,0,dbl_mb(tmp1(1)),1)
+        call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(dn(1)))
+        call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(vij(1)))
+        call Parallel_shared_vector_zero(.true.,n2ft3d,dbl_mb(tmp1(1)))
 
         scal1 = 1.0d0/dble(n1*n2*n3)
         scal2 = 1.0d0/lattice_omega()
@@ -880,6 +992,21 @@ logical function pspw_HFX()
       return
       end
 
+
+*     ****************************************
+*     *                                      *
+*     *     pspw_HFX_single_precision        *
+*     *                                      *
+*     ****************************************
+      logical function pspw_HFX_single_precision()
+      implicit none
+
+#include "pspw_hfx.fh"
+
+      pspw_HFX_single_precision = single_precision_on
+      return
+      end
+
 *     *******************************
 *     *                             *
 *     *     pspw_HFX_virutal_set    *
@@ -983,12 +1110,14 @@ subroutine pspw_energy_euv_HFX(ispin0,psi_r,stress)
 
 c     **** calculate HFX stress  ****
          if (replicated) then
-            call dcopy(nrsize,0.0d0,0,dbl_mb(psi_r_replicated(1)),1)
+            call Parallel_shared_vector_zero(.true.,
+     >                          nrsize,dbl_mb(psi_r_replicated(1)))
             do q=1,neqall
                call Dneall_qton(q,n)
                indx1 = (q-1)*n2ft3d + 1
                indx2 = psi_r_replicated(1)+(n-1)*n2ft3d
-               call dcopy(n2ft3d,psi_r(indx1),1,dbl_mb(indx2),1)
+               call Parallel_shared_vector_copy(.true.,n2ft3d,
+     >                             psi_r(indx1),dbl_mb(indx2))
             end do
             call D1dB_Vector_SumAll(nrsize,dbl_mb(psi_r_replicated(1)))
             call pspw_energy_euv_HFX_sub(ispin0,
@@ -1054,13 +1183,11 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
       icount = 0
       call current_second(cpu0)
 
+!$OMP MASTER
       ehfx = 0.0d0
       phfx = 0.0d0
+!$OMP END MASTER
       if (((norbs(1)+norbs(2)).ne.0).and.relaxed) then
-        !call D3dB_nx(1,n1)
-        !call D3dB_ny(1,n2)
-        !call D3dB_nz(1,n3)
-        !call D3dB_n2ft3d(1,n2ft3d)
         value = BA_push_get(mt_dbl,(n2ft3d),'dn_hfx',dn(2),dn(1))
         value = value.and.
      >          BA_push_get(mt_dbl,(n2ft3d),'vij_hfx',vij(2),vij(1))
@@ -1074,10 +1201,10 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
         if (.not.value) 
      >     call errquit('pspw_potential_HFX_sub:out of stack memory',
      >                  0,MA_ERR)
-        call dcopy(n2ft3d,0.0d0,0,dbl_mb(dn(1)),1)
-        call dcopy(n2ft3d,0.0d0,0,dbl_mb(vij(1)),1)
-        call dcopy(n2ft3d,0.0d0,0,dbl_mb(tmp1(1)),1)
-        call dcopy(n2ft3d,0.0d0,0,dbl_mb(tmp2(1)),1)
+        call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(dn(1)))
+        call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(vij(1)))
+        call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(tmp1(1)))
+        call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(tmp2(1)))
 
         call D3dB_nx(1,n1)
         call D3dB_ny(1,n2)
@@ -1100,7 +1227,8 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
         if (solver_type.eq.1) then
         do ms=1,ispin0
            if (norbs(ms).eq.0) go to 898
-           call dcopy(norbs(ms),0.0d0,0,dbl_mb(ehfx_orb(1,ms)),1)
+           call Parallel_shared_vector_zero(.false.,
+     >                         norbs(ms),dbl_mb(ehfx_orb(1,ms)))
            NN = norbs(ms)*(norbs(ms)+1)/2
 
 *          **** compute kcompute ****
@@ -1153,14 +1281,6 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
                     call D3dB_r_SMul1(1,scal2*scal1,dbl_mb(dn(1)))
                     call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
 
-c                    if (taskid.eq.0) then
-c                       call current_second(cpu1)
-c                       icount = icount + 1
-c                       write(*,*) "into hfx=",i1,j1,
-c     >                            " count,rate,NN=",icount,
-c     >                            dble(icount)/(cpu1-cpu0),NN
-c                    end if
-
                     if (localize_on.and.has_smallgrid) then
                        call pspw_hfx_localize_center_ovlp(
      >                          int_mb(orbital_list(1,ms)+i1-1),
@@ -1171,8 +1291,6 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
                        call D3dB_rc_pfft3f_queuein(0,dbl_mb(dn(1)))
                     end if
 c                   
-                   
-
                  end if
                  end if
 
@@ -1216,15 +1334,19 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
                     eh = eh*hfx_parameter*ss
                     if (ispin0.eq.1) eh = eh + eh
                     ph = 2.0d0*eh
+!$OMP MASTER
                     ehfx = ehfx - eh
                     phfx = phfx - ph
                     dbl_mb(ehfx_orb(1,ms)+i2-1) 
      >               = dbl_mb(ehfx_orb(1,ms)+i2-1) - eh
+!$OMP END MASTER
                     if (i2.ne.j2) then
+!$OMP MASTER
                        ehfx = ehfx - eh
                        phfx = phfx - ph
                        dbl_mb(ehfx_orb(1,ms)+i2-1) 
      >                  = dbl_mb(ehfx_orb(1,ms)+i2-1) - eh
+!$OMP END MASTER
                     end if
 
                     if (localize_on.and.has_smallgrid) then
@@ -1282,9 +1404,6 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
                     call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
 
 *                   **** add -(Vij)*psi_r to Hpsi_r ***
-c                    call D3dB_rr_Sub(1,Hpsi_r(index1),
-c     >                                 dbl_mb(tmp1(1)),
-c     >                                 Hpsi_r(index1))
                     call D3dB_rr_Sub2(1,dbl_mb(tmp1(1)),Hpsi_r(index1))
 
                     !**** include off diagonal terms ****
@@ -1296,9 +1415,6 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
                        call D3dB_r_Zero_Ends(1,dbl_mb(tmp2(1)))
 
 *                      **** add -(Vij)*psi_r to Hpsi_r ***
-c                       call D3dB_rr_Sub(1,Hpsi_r(index2),
-c     >                                 dbl_mb(tmp2(1)),
-c     >                                 Hpsi_r(index2))
                        call D3dB_rr_Sub2(1,dbl_mb(tmp2(1)),
      >                                     Hpsi_r(index2))
                     end if
@@ -1314,7 +1430,6 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
               end if
               done = (k1.gt.NN).and.(k2.gt.NN).and.(k3.gt.NN)
            end do !**** while ****
-           !call D1dB_Vector_SumAll(norbs(ms),dbl_mb(ehfx_orb(1,ms)))
            call Parallel_Vector_SumAll(norbs(ms),dbl_mb(ehfx_orb(1,ms)))
 
   898      continue
@@ -1325,7 +1440,9 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
         k1 = 1
         do ms=1,ispin0
         do i=1,norbs(ms)
+!$OMP MASTER
          dbl_mb(ehfx_orb(1,ms)+i-1) = 0.0d0
+!$OMP END MASTER
          do j=1,i
            if (mod(k1,npj).eq.taskid_j) then
            if (pspw_hfx_localize_closeenough(
@@ -1342,7 +1459,6 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
 *             **** generate dnij for Vij  ****
               call D3dB_rr_Mul(1,psi_r(index2),psi_r(index1),
      >                         dbl_mb(dn(1)))
-c              call D3dB_r_SMul(1,scal2,dbl_mb(dn(1)),dbl_mb(dn(1)))
               call D3dB_r_SMul1(1,scal2,dbl_mb(dn(1)))
               call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
    
@@ -1352,17 +1468,16 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
 
 *             **** apply hfx_parameter, double eh for restricted, and calculcate ph ****
               eh = eh*hfx_parameter*ss
-c              call D3dB_r_SMul(1,hfx_parameter,
-c     >                         dbl_mb(vij(1)),
-c     >                         dbl_mb(vij(1)))
               call D3dB_r_SMul1(1,hfx_parameter*ss,dbl_mb(vij(1)))
               if (ispin0.eq.1) eh = eh + eh
               ph = 2.0d0*eh
 
 
+!$OMP MASTER
               ehfx = ehfx - eh
               phfx = phfx - ph
               dbl_mb(ehfx_orb(1,ms)+i-1) =dbl_mb(ehfx_orb(1,ms)+i-1)-eh
+!$OMP END MASTER
 
 *             **** generate (Vij)*psi_r ***
               call D3dB_rr_Mul(1,dbl_mb(vij(1)),
@@ -1372,17 +1487,16 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
 
 
 *             **** add -(Vij)*psi_r to Hpsi_r ***
-c              call D3dB_rr_Sub(1,Hpsi_r(index1),
-c     >                           dbl_mb(tmp1(1)),
-c     >                           Hpsi_r(index1))
               call D3dB_rr_Sub2(1,dbl_mb(tmp1(1)),Hpsi_r(index1))
 
               !**** include off diagonal terms ****
               if (i.ne.j) then
+!$OMP MASTER
                  ehfx = ehfx - eh
                  phfx = phfx - ph
                  dbl_mb(ehfx_orb(1,ms)+i-1) = dbl_mb(ehfx_orb(1,ms)+i-1)
      >                                      - eh
+!$OMP END MASTER
 *                **** generate (Vij)*psi_r ***
                  call D3dB_rr_Mul(1,dbl_mb(vij(1)),
      >                           psi_r(index1),
@@ -1390,9 +1504,6 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
                  call D3dB_r_Zero_Ends(1,dbl_mb(tmp2(1)))
 
 *                **** add -(Vij)*psi_r to Hpsi_r ***
-c                 call D3dB_rr_Sub(1,Hpsi_r(index2),
-c     >                           dbl_mb(tmp2(1)),
-c     >                           Hpsi_r(index2))
                  call D3dB_rr_Sub2(1,dbl_mb(tmp2(1)),
      >                               Hpsi_r(index2))
               end if
@@ -1401,7 +1512,6 @@ subroutine pspw_potential_HFX_sub(ispin0,psi_r,Hpsi_r)
            k1 = k1 + 1
          end do
         end do
-        !call D1dB_Vector_SumAll(norbs(ms),dbl_mb(ehfx_orb(1,ms)))
         call Parallel_Vector_SumAll(norbs(ms),dbl_mb(ehfx_orb(1,ms)))
         end do
 
@@ -1457,8 +1567,10 @@ subroutine pspw_energy_HFX_sub(ispin0,psi_r,ehfx_out,phfx_out)
 
       
       if (((norbs(1)+norbs(2)).ne.0).and.(.not.relaxed)) then
+!$OMP MASTER
         ehfx = 0.0d0
         phfx = 0.0d0
+!$OMP END MASTER
 
         call D3dB_nx(1,n1)
         call D3dB_ny(1,n2)
@@ -1468,8 +1580,8 @@ subroutine pspw_energy_HFX_sub(ispin0,psi_r,ehfx_out,phfx_out)
         value = value.and.
      >          BA_push_get(mt_dbl,(n2ft3d),'tmp1_hfx',tmp1(2),tmp1(1))
         if (.not. value) call errquit('out of stack memory',0, MA_ERR)
-        call dcopy(2*n2ft3d,0.0d0,0,dbl_mb(dn(1)),1)
-        call dcopy(n2ft3d,0.0d0,0,dbl_mb(tmp1(1)),1)
+        call Parallel_shared_vector_zero(.false.,2*n2ft3d,dbl_mb(dn(1)))
+        call Parallel_shared_vector_zero(.true.,n2ft3d,dbl_mb(tmp1(1)))
 
         scal1 = 1.0d0/dble(n1*n2*n3)
         scal2 = 1.0d0/lattice_omega()
@@ -1497,7 +1609,6 @@ subroutine pspw_energy_HFX_sub(ispin0,psi_r,ehfx_out,phfx_out)
 *             **** generate dnij ****
               call D3dB_rr_Mul(1,psi_r(index1),psi_r(index2),
      >                         dbl_mb(dn(1)))
-c              call D3dB_r_SMul(1,scal2,dbl_mb(dn(1)),dbl_mb(dn(1)))
               call D3dB_r_SMul1(1,scal2,dbl_mb(dn(1)))
               call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
 
@@ -1526,16 +1637,20 @@ subroutine pspw_energy_HFX_sub(ispin0,psi_r,ehfx_out,phfx_out)
               if (ispin0.eq.1) eh = eh + eh
               ph = 2.0d0*eh
 
+!$OMP MASTER
               ehfx = ehfx - eh
               phfx = phfx - ph
               dbl_mb(ehfx_orb(1,ms)+i-1) = dbl_mb(ehfx_orb(1,ms)+i-1)-eh
+!$OMP END MASTER
 
               !**** include off diagonal terms ****
               if (i.ne.j) then
+!$OMP MASTER
                  ehfx = ehfx - eh
                  phfx = phfx - ph
                  dbl_mb(ehfx_orb(1,ms)+i-1) = dbl_mb(ehfx_orb(1,ms)+i-1)
      >                                      - eh
+!$OMP END MASTER
               end if
 
             end if
@@ -1603,7 +1718,7 @@ subroutine pspw_energy_euv_HFX_sub(ispin0,psi_r,stress)
         !call D3dB_n2ft3d(1,n2ft3d)
         value = BA_push_get(mt_dbl,(2*n2ft3d),'dn_hfx',dn(2),dn(1))
         if (.not. value) call errquit('out of stack memory',0,MA_ERR)
-        call dcopy(2*n2ft3d,0.0d0,0,dbl_mb(dn(1)),1)
+        call Parallel_shared_vector_zero(.true.,2*n2ft3d,dbl_mb(dn(1)))
 
         scal1 = 1.0d0/dble(n1*n2*n3)
         scal2 = 1.0d0/lattice_omega()
@@ -1628,7 +1743,6 @@ subroutine pspw_energy_euv_HFX_sub(ispin0,psi_r,stress)
 *             **** generate dnij ****
               call D3dB_rr_Mul(1,psi_r(index1),psi_r(index2),
      >                         dbl_mb(dn(1)))
-c              call D3dB_r_SMul(1,scal2,dbl_mb(dn(1)),dbl_mb(dn(1)))
               call D3dB_r_SMul1(1,scal2,dbl_mb(dn(1)))
               call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
 
@@ -1636,8 +1750,6 @@ subroutine pspw_energy_euv_HFX_sub(ispin0,psi_r,stress)
               if (solver_type.eq.1) then
 
 *               **** generate dng ****
-c                call D3dB_r_SMul(1,scal1,dbl_mb(dn(1)),
-c     >                                   dbl_mb(dn(1)))
                 call D3dB_r_SMul1(1,scal1,dbl_mb(dn(1)))
                 call D3dB_rc_pfft3f(1,0,dbl_mb(dn(1)))
                 call Pack_c_pack(0,dbl_mb(dn(1)))
@@ -1647,7 +1759,7 @@ subroutine pspw_energy_euv_HFX_sub(ispin0,psi_r,stress)
                 if (ispin.eq.1) call dscal(9,2.0d0,tstress,1)
 
 *               **** apply the hfx_parameter ****
-                call dscal(9,hfx_parameter*ss,tstress,1)
+                call DSCAL_OMP(9,hfx_parameter*ss,tstress,1)
 
 *             ***** free-space coulomb solver ****
               else
@@ -1737,10 +1849,10 @@ subroutine pspw_potential_HFX_orb_sub(ms,psi_r,
         value = value.and.
      >          BA_push_get(mt_dbl,(n2ft3d),'tmp2_hfx',tmp2(2),tmp2(1))
         if (.not. value) call errquit('out of stack memory',0, MA_ERR)
-        call dcopy(n2ft3d,0.0d0,0,dbl_mb(dn(1)),1)
-        call dcopy(n2ft3d,0.0d0,0,dbl_mb(vij(1)),1)
-        call dcopy(n2ft3d,0.0d0,0,dbl_mb(tmp1(1)),1)
-        call dcopy(n2ft3d,0.0d0,0,dbl_mb(tmp2(1)),1)
+        call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(dn(1)))
+        call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(vij(1)))
+        call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(tmp1(1)))
+        call Parallel_shared_vector_zero(.true.,n2ft3d,dbl_mb(tmp2(1)))
 
         scal1 = 1.0d0/dble(n1*n2*n3)
         scal2 = 1.0d0/lattice_omega()
@@ -1888,9 +2000,9 @@ subroutine pspw_potential_HFX_sub2(solver_type,
      >        BA_push_get(mt_dbl,(n2ft3d),'tmp1_hfx',tmp1(2),tmp1(1))
       if (.not. value) 
      >   call errquit('pspw_potential_HFX_sub: out of stack',0,MA_ERR)
-      call dcopy(n2ft3d,0.0d0,0,dbl_mb(dn(1)),1)
-      call dcopy(n2ft3d,0.0d0,0,dbl_mb(vij(1)),1)
-      call dcopy(n2ft3d,0.0d0,0,dbl_mb(tmp1(1)),1)
+      call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(dn(1)))
+      call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(vij(1)))
+      call Parallel_shared_vector_zero(.true.,n2ft3d,dbl_mb(tmp1(1)))
 
       scal1 = 1.0d0/dble(n1*n2*n3)
       scal2 = 1.0d0/lattice_omega()
@@ -1962,11 +2074,15 @@ subroutine pspw_potential_HFX_sub2(solver_type,
 
 
 *                **** calculcate ph ****
+!$OMP MASTER
                  ehfx = ehfx - eh
+!$OMP END MASTER
 
 *                **** include transpose ***
                  if ((i2.ne.j2).or.(.not.special)) then
+!$OMP MASTER
                     ehfx = ehfx - eh
+!$OMP END MASTER
                  end if
 
                  call D3dB_cr_pfft3b_queuein(0,dbl_mb(vij(1)))
@@ -2058,7 +2174,9 @@ subroutine pspw_potential_HFX_sub2(solver_type,
                eh = 0.5d0*eh*dv
 
 *              **** calculcate ph ****
+!$OMP MASTER
                ehfx = ehfx - eh
+!$OMP END MASTER
 
 *              **** generate (Vij)*psi_r ***
                call D3dB_rr_Mul(1,dbl_mb(vij(1)),
@@ -2071,7 +2189,9 @@ subroutine pspw_potential_HFX_sub2(solver_type,
  
                !**** include transpose terms ****
                if ((i1.ne.j1).or.(.not.special)) then
+!$OMP MASTER
                   ehfx = ehfx - eh
+!$OMP END MASTER
  
 *                 **** generate (Vij)*psi_r ***
                   call D3dB_rr_Mul(1,dbl_mb(vij(1)),
@@ -2137,7 +2257,8 @@ subroutine pspw_potential_HFX_orb_replicated(ms,psi_r,
       call nwpw_timing_start(33)
       if ((norbs(ms).ne.0).and.relaxed) then
          if (replicated) then
-            call dcopy(n2ft3d,0.0d0,0,dbl_mb(Hpsi_r_replicated(1)),1)
+            call Parallel_shared_vector_zero(.true.,
+     >                          n2ft3d,dbl_mb(Hpsi_r_replicated(1)))
             call pspw_potential_HFX_orb_sub(ms,psi_r,orb_r,
      >                                  dbl_mb(Hpsi_r_replicated(1)))
             call D1dB_Vector_SumAll(n2ft3d,dbl_mb(Hpsi_r_replicated(1)))
@@ -2160,6 +2281,301 @@ subroutine pspw_potential_HFX_orb_replicated(ms,psi_r,
 
 *    ***** routines below used for pspw_et calculations ****
 
+*     ***********************************
+*     *                                 *
+*     *     pspw_potential_HFX2_dnc     *
+*     *                                 *
+*     ***********************************
+*
+*    Potential for double non-coincidence.
+*    There is only one orbital index, so only consider i=j case
+*
+      subroutine pspw_potential_HFX2_dnc(ispin0, 
+     >                                   psi1_r,psi2_r,
+     >                                   Hpsi1_r,Hpsi2_r,
+     >                                   ehfx_dnc,phfx_dnc)
+      implicit none
+      integer ispin0
+      real*8  psi1_r(*),  psi2_r(*) !*** just single orbitals ***
+      real*8  Hpsi1_r(*),Hpsi2_r(*) !*** just single gradient ****
+      real*8 ehfx_dnc,phfx_dnc
+
+#include "bafdecls.fh"
+#include "pspw_hfx.fh"
+#include "errquit.fh"
+
+*     **** local variables ****
+      integer MASTER
+      parameter (MASTER=0)
+
+      logical value
+      integer n1,n2,n3
+      integer dn(2),vij(2),tmp1(2),tmp2(2)
+      real*8 eh,ph,dv,scal1,scal2
+
+*     **** external functions ****
+      real*8   lattice_omega
+      external lattice_omega
+
+!$OMP MASTER
+      ehfx_dnc = 0.0d0
+      phfx_dnc = 0.0d0
+!$OMP END MASTER
+
+*     **************************************
+*     **** only run on taskid_j==MASTER ****
+*     **************************************
+      if (taskid_j.eq.MASTER) then
+
+*        **** allocated stack memory ****
+         value = BA_push_get(mt_dbl,(n2ft3d),'dn_hfx',dn(2),dn(1))
+         value = value.and.
+     >           BA_push_get(mt_dbl,(n2ft3d),'vij_hfx',vij(2),vij(1))
+         value = value.and.
+     >           BA_push_get(mt_dbl,(n2ft3d),'tmp1_hfx',tmp1(2),tmp1(1))
+         value = value.and.
+     >           BA_push_get(mt_dbl,(n2ft3d),'tmp2_hfx',tmp2(2),tmp2(1))
+         if (.not.value)
+     >     call errquit('pspw_potential_HFX2_dnc:out of stack',0,MA_ERR)
+        call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(dn(1)))
+        call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(vij(1)))
+        call Parallel_shared_vector_zero(.false.,n2ft3d,dbl_mb(tmp1(1)))
+        call Parallel_shared_vector_zero(.true.,n2ft3d,dbl_mb(tmp2(1)))
+
+         call D3dB_nx(1,n1)
+         call D3dB_ny(1,n2)
+         call D3dB_nz(1,n3)
+         scal1 = 1.0d0/dble(n1*n2*n3)
+         scal2 = 1.0d0/lattice_omega()
+         dv = scal1/scal2
+
+*        **********************************
+*        ***** screened coulomb solver ****
+*        **********************************
+         if (solver_type.eq.1) then
+
+*           **** generate dnab_ii for Vab_ii, Vab_ii==Vba_ii ****
+            call D3dB_rr_Mul(1,psi1_r,psi2_r,dbl_mb(dn(1)))
+            call D3dB_r_SMul1(1,scal2*scal1,dbl_mb(dn(1)))
+            call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
+
+*           **** real to complex FFT ****
+            call D3dB_rc_pfft3f(1,0,dbl_mb(dn(1)))
+            call Pack_c_pack(0,dbl_mb(dn(1)))
+
+*           **** dnab_ii to generate Vab_ii, Vab_ii==Vba_ii ****
+            call coulomb_screened_v(dbl_mb(dn(1)),dbl_mb(vij(1)))
+
+*           **** eh = 0.5*dnab_ii*Vab_ii = omega*0.5*conjg(dnab_ii(G))*dnab_ii(G)*screened V(G) ***
+            call Pack_cc_idot(0,dbl_mb(dn(1)),dbl_mb(vij(1)),eh)
+            eh = 0.5d0*eh*lattice_omega()
+
+*           **** apply hfx_parameter, double eh for restricted, and calculcate ph ****
+            eh = eh*hfx_parameter
+            if (ispin0.eq.1) eh = eh + eh
+            ph = 2.0d0*eh
+!$OMP MASTER
+            ehfx_dnc = ehfx_dnc - eh
+            phfx_dnc = phfx_dnc - ph
+!$OMP END MASTER
+
+*           **** complex to real FFT ****
+            call Pack_c_unpack(0,dbl_mb(vij(1)))
+            call D3dB_cr_pfft3b(1,0,dbl_mb(vij(1)))
+
+*           **** apply hfx_parameter ****
+            call D3dB_r_SMul1(1,hfx_parameter,dbl_mb(vij(1)))
+
+*           ********************************************************************
+*           **** Hpsi1_i = dEx/dpsi1_i = -(Vab_ji)*psi2_j                    ***
+*           **** Hpsi2_i = dEx/dpsi2_i = -(Vba_ji)*psi1_j = -(Vab_ij)*psi1_j ***
+*           ********************************************************************
+
+*           **** generate (Vab_ii)*psi2_r(i) ****
+            call D3dB_rr_Mul(1,dbl_mb(vij(1)),psi2_r,dbl_mb(tmp1(1)))
+            call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
+
+*           **** generate (Vab_ij)*psi1_r(i) ****
+            call D3dB_rr_Mul(1,dbl_mb(vij(1)),psi1_r,dbl_mb(tmp2(1)))
+            call D3dB_r_Zero_Ends(1,dbl_mb(tmp2(1)))
+
+*           **** add -(Vab_ii)*psi2_r(i) and -(Vab_ii)*psi1_r(i) to Hpsi1_r(i) Hpsi2_r(i) ***
+            call D3dB_rr_Sub2(1,dbl_mb(tmp1(1)),Hpsi1_r)
+            call D3dB_rr_Sub2(1,dbl_mb(tmp2(1)),Hpsi2_r)
+
+
+*        ************************************
+*        ***** free-space coulomb solver ****
+*        ************************************
+         else
+
+*           **** generate dnab_ii for Vab_ii, Vab_ii==Vba_ii ****
+            call D3dB_rr_Mul(1,psi1_r,psi2_r,dbl_mb(dn(1)))
+            call D3dB_r_SMul1(1,scal2,dbl_mb(dn(1)))
+            call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
+            call coulomb2_v(dbl_mb(dn(1)),dbl_mb(vij(1)))
+
+*           **** eh = 0.5*dnab_ii*Vab_ii ***
+            call D3dB_rr_idot(1,dbl_mb(dn(1)),dbl_mb(vij(1)),eh)
+            eh = 0.5d0*eh*dv
+
+*           **** apply hfx_parameter, double eh for restricted, and calculcate ph ****
+            eh = eh*hfx_parameter
+            call D3dB_r_SMul1(1,hfx_parameter,dbl_mb(vij(1)))
+            if (ispin0.eq.1) eh = eh + eh
+            ph = 2.0d0*eh
+
+!$OMP MASTER
+            ehfx_dnc = ehfx_dnc - eh
+            phfx_dnc = phfx_dnc - ph
+!$OMP END MASTER
+
+*            *******************************************************************
+*            *** Hpsi1_i = dEx/dpsi1_i = -(Vab_ji)*psi2_j                    ***
+*            *** Hpsi2_i = dEx/dpsi2_i = -(Vba_ji)*psi1_j = -(Vab_ij)*psi1_j ***
+*            *******************************************************************
+
+*            *** generate (Vab_ii)*psi2_r(i) ****
+             call D3dB_rr_Mul(1,dbl_mb(vij(1)),psi2_r,dbl_mb(tmp1(1)))
+             call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
+
+*            **** generate (Vab_ij)*psi1_r(j) ****
+             call D3dB_rr_Mul(1,dbl_mb(vij(1)), psi1_r,dbl_mb(tmp2(1)))
+             call D3dB_r_Zero_Ends(1,dbl_mb(tmp2(1)))
+
+*            **** add -(Vab_ii)*psi2_r(i) and -(Vab_ii)*psi1_r(i) to Hpsi1_r(i) Hpsi2_r(i) ***
+             call D3dB_rr_Sub2(1,dbl_mb(tmp1(1)),Hpsi1_r)
+             call D3dB_rr_Sub2(1,dbl_mb(tmp2(1)),Hpsi2_r)
+         end if
+
+*        **** free stack memory ****
+         value =           BA_pop_stack(tmp2(2))
+         value = value.and.BA_pop_stack(tmp1(2))
+         value = value.and.BA_pop_stack(vij(2))
+         value = value.and.BA_pop_stack(dn(2))
+         if (.not.value)
+     >      call errquit('pspw_potential_HFX:popping stack',0,MA_ERR)
+
+      end if
+
+      call Parallel_SumAll(ehfx_dnc)
+      call Parallel_SumAll(phfx_dnc)
+
+      return
+      end
+
+
+*     *******************************
+*     *                             *
+*     *     pspw_potential_HFX2     *
+*     *                             *
+*     *******************************
+      subroutine pspw_potential_HFX2(ispin0,psi1_r,psi2_r,
+     >                                Hpsi1_r,Hpsi2_r)
+      implicit none
+      integer ispin0
+      real*8  psi1_r(*), psi2_r(*)
+      real*8  Hpsi1_r(*),Hpsi2_r(*)
+
+#include "bafdecls.fh"
+#include "pspw_hfx.fh"
+#include "errquit.fh"
+
+      call nwpw_timing_start(33)
+      if (localize_on) then
+         !*** comment out for now ***
+         !call pspw_hfx2_localize_start(psi1_r,psi2_r)
+         !call pspw_potential_HFX20(ispin0,dbl_mb(psiloc_r(1)),dbl_mb(psiloc_r2(1)),Hpsi1_r,Hpsi2_r)
+         !call pspw_hfx2_localize_stop(Hpsi_r,Hpsi2_r)
+      else
+         !*** turning off replicated exchange for now ****
+         !call pspw_potential_HFX20(ispin0,psi1_r,psi2_r,Hpsi1_r,Hpsi2_r)
+         call pspw_potential_HFX2_sub(ispin0,psi1_r,psi2_r,
+     >                                Hpsi1_r,Hpsi2_r)
+      end if
+
+      call nwpw_timing_end(33)
+      return
+      end
+
+
+c*     ****************************
+c*     *                          *
+c*     *   pspw_potential_HFX20   *
+c*     *                          *
+c*     ****************************
+c      subroutine pspw_potential_HFX20(ispin0,psi1_r,psi2_r,
+c     >                               Hpsi1_r,Hpsi2_r)
+c      implicit none
+c      integer    ispin0
+c      real*8     psi1_r(*),psi2_r(*)
+c      real*8     Hpsi1_r(*),Hpsi2_r(*)
+c
+c#include "bafdecls.fh"
+c#include "pspw_hfx.fh"
+c#include "errquit.fh"
+c
+c      integer istart,iend,jstart,jend,imodn,imodtask
+c      integer ms,l,q,n,indx1,indx2,Levels,neq(2)
+c      integer requests(5),reqcnt
+c
+c      integer  Butter_Levels,Dneall_na_ptr
+c      external Butter_Levels,Dneall_na_ptr
+c
+c
+c
+c*     ***** now do exchange as normal ****
+c!$OMP MASTER
+c      ehfx = 0.0d0
+c      phfx = 0.0d0
+c!$OMP END MASTER
+c
+c      if (((norbs(1)+norbs(2)).ne.0).and.relaxed) then
+c
+c         if (replicated) then
+c*           **** reduceall algorithm ****
+c            call Parallel_shared_vector_zero(.false.,
+c     >                          nrsize,dbl_mb(psi_r_replicated(1)))
+c            call Parallel_shared_vector_zero(.true.,
+c     >                          nrsize,dbl_mb(Hpsi_r_replicated(1)))
+c            do q=1,neqall
+c               call Dneall_qton(q,n)
+c               indx1 = (q-1)*n2ft3d + 1
+c               indx2 = psi_r_replicated(1)+(n-1)*n2ft3d
+c               call Parallel_shared_vector_zero(.false.,n2ft3d,
+c     >                             psi1_r(indx1),dbl_mb(indx2))
+c
+c               indx2 = Hpsi_r_replicated(1)+(n-1)*n2ft3d
+c               call Parallel_shared_vector_zero(.true.,n2ft3d,
+c     >                             psi2_r(indx1),dbl_mb(indx2))
+c            end do
+c            call D1dB_Vector_SumAll(nrsize,dbl_mb(psi_r_replicated(1)))
+c            call D1dB_Vector_SumAll(nrsize,dbl_mb(Hpsi_r_replicated(1)))
+c            call pspw_potential_HFX2_sub(ispin0,
+c     >                               dbl_mb(psi_r_replicated(1)),
+c     >                               dbl_mb(Hpsi_r_replicated(1)),
+c     >                               ehfx_out,phfx_out)
+c            call D1dB_Vector_SumAll(nrsize,dbl_mb(Hpsi_r_replicated(1)))
+c            do q=1,neqall
+c               call Dneall_qton(q,n)
+c               indx1 = Hpsi_r_replicated(1)+(n-1)*n2ft3d
+c               indx2 = (q-1)*n2ft3d + 1
+c               call daxpy_omp(n2ft3d,1.0d0,dbl_mb(indx1),1,
+c     >                                     Hpsi1_r(indx2),1)
+c               call daxpy_omp(n2ft3d,1.0d0,dbl_mb(indx2),1,
+c     >                                     Hpsi2_r(indx2),1)
+c            end do
+c
+c         else
+c            call pspw_potential_HFX2_sub(ispin0,psi1_r,psi2_r,
+c     >                                   Hpsi1_r,Hpsi2_r)
+c         end if
+c      end if
+c
+c      return
+c      end
+
+
 
 *     *************************
 *     *                       *
@@ -2186,16 +2602,20 @@ subroutine pspw_energy_HFX2(ispin0,psi1_r,psi2_r,
       if ((norbs(1)+norbs(2)).ne.0) then
 
          if (replicated) then
-            call dcopy(nrsize,0.0d0,0,dbl_mb(psi_r_replicated(1)),1)
-            call dcopy(nrsize,0.0d0,0,dbl_mb(Hpsi_r_replicated(1)),1)
+            call Parallel_shared_vector_zero(.false.,
+     >                          nrsize,dbl_mb(psi_r_replicated(1)))
+            call Parallel_shared_vector_zero(.true.,
+     >                          nrsize,dbl_mb(Hpsi_r_replicated(1)))
             do q=1,neqall
                call Dneall_qton(q,n)
                indx1 = (q-1)*n2ft3d + 1
                indx2 = psi_r_replicated(1)+(n-1)*n2ft3d
-               call dcopy(n2ft3d,psi1_r(indx1),1,dbl_mb(indx2),1)
+               call Parallel_shared_vector_copy(.false.,n2ft3d,
+     >                             psi1_r(indx1),dbl_mb(indx2))
 
                indx2 = Hpsi_r_replicated(1)+(n-1)*n2ft3d
-               call dcopy(n2ft3d,psi2_r(indx1),1,dbl_mb(indx2),1)
+               call Parallel_shared_vector_copy(.true.,n2ft3d,
+     >                             psi2_r(indx1),dbl_mb(indx2))
             end do
             call D1dB_Vector_SumAll(nrsize,dbl_mb(psi_r_replicated(1)))
             call D1dB_Vector_SumAll(nrsize,dbl_mb(Hpsi_r_replicated(1)))
@@ -2255,8 +2675,10 @@ subroutine pspw_energy_HFX2_sub(ispin0,psi1_r,psi2_r,
 
       
       if ((norbs(1)+norbs(2)).ne.0) then
+!$OMP MASTER
         ehfx = 0.0d0
         phfx = 0.0d0
+!$OMP END MASTER
 
         call D3dB_nx(1,n1)
         call D3dB_ny(1,n2)
@@ -2266,8 +2688,8 @@ subroutine pspw_energy_HFX2_sub(ispin0,psi1_r,psi2_r,
         value = value.and.
      >          BA_push_get(mt_dbl,(n2ft3d),'tmp1_hfx',tmp1(2),tmp1(1))
         if (.not. value) call errquit('out of stack memory',0, MA_ERR)
-        call dcopy(2*n2ft3d,0.0d0,0,dbl_mb(dn(1)),1)
-        call dcopy(n2ft3d,0.0d0,0,dbl_mb(tmp1(1)),1)
+        call Parallel_shared_vector_zero(.false.,2*n2ft3d,dbl_mb(dn(1)))
+        call Parallel_shared_vector_zero(.true.,n2ft3d,dbl_mb(tmp1(1)))
 
         scal1 = 1.0d0/dble(n1*n2*n3)
         scal2 = 1.0d0/lattice_omega()
@@ -2276,7 +2698,9 @@ subroutine pspw_energy_HFX2_sub(ispin0,psi1_r,psi2_r,
         k1 = 1
         do ms=1,ispin
         do i=1,norbs(ms)
+!$OMP MASTER
          dbl_mb(ehfx_orb(1,ms)+i-1) = 0.0d0
+!$OMP END MASTER
          do j=1,i
 
             if (mod(k1,npj).eq.taskid_j) then
@@ -2329,16 +2753,20 @@ subroutine pspw_energy_HFX2_sub(ispin0,psi1_r,psi2_r,
               if (ispin0.eq.1) eh = eh + eh
               ph = 2.0d0*eh
 
+!$OMP MASTER
               ehfx = ehfx - eh
               phfx = phfx - ph
               dbl_mb(ehfx_orb(1,ms)+i-1) = dbl_mb(ehfx_orb(1,ms)+i-1)-eh
+!$OMP END MASTER
 
               !**** include off diagonal terms ****
               if (i.ne.j) then
+!$OMP MASTER
                  ehfx = ehfx - eh
                  phfx = phfx - ph
                  dbl_mb(ehfx_orb(1,ms)+i-1) = dbl_mb(ehfx_orb(1,ms)+i-1)
      >                                      - eh
+!$OMP END MASTER
               end if
 
             end if
@@ -2365,49 +2793,597 @@ subroutine pspw_energy_HFX2_sub(ispin0,psi1_r,psi2_r,
       end
 
 
-*     *****************************
-*     *                           *
-*     *   pspw_Lin_proj_HFX_set   *
-*     *                           *
-*     *****************************
 
-      subroutine pspw_Lin_proj_HFX_set(psi_r,Hpsi_r,Lin_prj)
+*     ********************************
+*     *                    	     *
+*     *    pspw_potential_HFX2_sub   *
+*     *                              *
+*     ********************************
+      subroutine pspw_potential_HFX2_sub(ispin0,psi1_r,psi2_r,
+     >                                   Hpsi1_r,Hpsi2_r)
       implicit none
-      real*8  psi_r(*)
-      real*8  Hpsi_r(*)
-      real*8  Lin_prj(*)
+      integer    ispin0
+      real*8     psi1_r(*),psi2_r(*)
+      real*8     Hpsi1_r(*),Hpsi2_r(*)
 
 #include "bafdecls.fh"
 #include "pspw_hfx.fh"
 #include "errquit.fh"
 
 *     **** local variables ****
-      integer hml(2),neq(2),nsize,n1,n2,n3
-      real*8 scal1
+      logical value,done
+      integer i,j,n1,n2,n3,ms
+      integer dn(2),vij(2),tmp1(2),tmp2(2),index1,index2
+      integer i1,j1,k1,NN
+      integer i2,j2,k2
+      integer i3,j3,k3
+      real*8  scal1,scal2,dv,eh,ph,ss,teh
+      integer center(3)
+      real*8  rcenter(3)
+      integer taskid,icount
+      real*8 cpu0,cpu1
+      integer ktaskjid,kcompute(2)
 
 *     **** external functions ****
-      logical  Dneall_m_push_get,Dneall_m_pop_stack
-      external Dneall_m_push_get,Dneall_m_pop_stack
-
-      call D3dB_nx(1,n1)
-      call D3dB_ny(1,n2)
-      call D3dB_nz(1,n3)
-      scal1 = 1.0d0/dble(n1*n2*n3)
+      real*8   lattice_omega,icoulomb_screened_e
+      real*8   icoulomb_screened_small_e
+      logical  D3dB_rc_pfft3_queue_filled,D3dB_cr_pfft3_queue_filled
+      logical  pspw_hfx_localize_closeenough
+      real*8   pspw_hfx_localize_switchr
+      external lattice_omega,icoulomb_screened_e
+      external icoulomb_screened_small_e
+      external D3dB_rc_pfft3_queue_filled,D3dB_cr_pfft3_queue_filled
+      external pspw_hfx_localize_closeenough
+      external pspw_hfx_localize_switchr
 
-      if (.not.Dneall_m_push_get(0,hml))
-     >   call errquit("pspw_Lin_Proj_HFX_set:out of stack",0,MA_ERR)
+      call Parallel2d_taskid_i(taskid)
+      icount = 0
+      call current_second(cpu0)
 
-      call Dneall_neq(neq)
-      nsize = (neq(1)+neq(2))*n2ft3d
+!$OMP MASTER
+      ehfx = 0.0d0
+      phfx = 0.0d0
+!$OMP END MASTER
+      if (((norbs(1)+norbs(2)).ne.0).and.relaxed) then
+        value = BA_push_get(mt_dbl,(2*n2ft3d),'dn_hfx',dn(2),dn(1))
+        value = value.and.
+     >          BA_push_get(mt_dbl,(2*n2ft3d),'vij_hfx',vij(2),vij(1))
+        value = value.and.
+     >         BA_push_get(mt_dbl,(n2ft3d),'tmp1_hfx',tmp1(2),tmp1(1))
+        value = value.and.
+     >         BA_push_get(mt_dbl,(n2ft3d),'tmp2_hfx',tmp2(2),tmp2(1))
+        NN = norbs(1)*(norbs(1)+1)/2
+        value = value.and.
+     >          BA_push_get(mt_int,NN,'kcmpute',kcompute(2),kcompute(1))
+        if (.not.value) 
+     >     call errquit('pspw_potential_HFX2_sub:out of stack memory',
+     >                  0,MA_ERR)
+        call Parallel_shared_vector_zero(.false.,
+     >                                   2*n2ft3d,dbl_mb(dn(1)))
+        call Parallel_shared_vector_zero(.false.,
+     >                                   2*n2ft3d,dbl_mb(vij(1)))
+        call Parallel_shared_vector_zero(.false.,
+     >                                   n2ft3d,dbl_mb(tmp1(1)))
+        call Parallel_shared_vector_zero(.false.,
+     >                                   n2ft3d,dbl_mb(tmp2(1)))
 
-      call Parallel_shared_vector_copy(.false.,nsize,Hpsi_r,Lin_prj)
-c      call Dneall_ggm_sym_Multiply(0,psi_r,Hpsi_r,n2ft3d,dbl_mb(hml(1)))
-c      call Dneall_m_scal(0,scal1,dbl_mb(hml(1)))
-      call Dneall_ggm_Multiply(0,psi_r,Hpsi_r,-scal1,n2ft3d,
-     >                         dbl_mb(hml(1)),0.0d0)
+        call D3dB_nx(1,n1)
+        call D3dB_ny(1,n2)
+        call D3dB_nz(1,n3)
+        scal1 = 1.0d0/dble(n1*n2*n3)
+        scal2 = 1.0d0/lattice_omega()
+        dv = scal1/scal2
 
-      call Dneall_m_cholesky(0,dbl_mb(hml(1)))
-      call Dneall_mg_forwardsolve(0,dbl_mb(hml(1)),n2ft3d,Lin_prj)
+        if (localize_on.and.has_smallgrid) then
+           call D3dB_nx(3,n1)
+           call D3dB_ny(3,n2)
+           call D3dB_nz(3,n3)
+           scal1 = 1.0d0/dble(n1*n2*n3)
+        end if
+
+*       **** compute kcompute ****
+        ktaskjid = 0
+
+*       ***** screened coulomb solver ****
+        if (solver_type.eq.1) then
+        do ms=1,ispin0
+           if (norbs(ms).eq.0) go to 898
+           call Parallel_shared_vector_zero(.false.,
+     >                         norbs(ms),dbl_mb(ehfx_orb(1,ms)))
+           NN = norbs(ms)*(norbs(ms)+1)/2
+
+*          **** compute kcompute ****
+           i1 = 1
+           j1 = 1
+           do k1=1,NN
+              if (pspw_hfx_localize_closeenough(
+     >                   int_mb(orbital_list(1,ms)+i1-1),
+     >                   int_mb(orbital_list(1,ms)+j1-1))) then
+                 int_mb(kcompute(1)+k1-1) = ktaskjid
+                 ktaskjid = mod(ktaskjid+1,npj)
+              else
+                 int_mb(kcompute(1)+k1-1) = npj+1
+              end if
+              j1 = j1 + 1
+              if (j1.gt.i1) then
+                 j1 = 1
+                 i1 = i1 + 1
+              end if
+           end do
+
+           i1 = 1
+           j1 = 1
+           k1 = 1
+           i2 = 1
+           j2 = 1
+           k2 = 1
+           i3 = 1
+           j3 = 1
+           k3 = 1
+           done = .false.
+           do while (.not.done)
+
+              if ((k1.le.NN).and.
+     >            (.not.D3dB_rc_pfft3_queue_filled())) then
+
+                 !if (mod(k1,npj).eq.taskid_j) then
+                 if (int_mb(kcompute(1)+k1-1).eq.taskid_j) then
+                 if (pspw_hfx_localize_closeenough(
+     >                   int_mb(orbital_list(1,ms)+i1-1),
+     >                   int_mb(orbital_list(1,ms)+j1-1))) then
+
+                    index1 =(int_mb(orbital_list(1,ms)+i1-1)-1)*n2ft3d+1
+                    index2 =(int_mb(orbital_list(1,ms)+j1-1)-1)*n2ft3d+1
+
+*                   **** generate dnab_ij for Vab_ij, Vab_ij==Vba_ji ****
+                    call D3dB_rr_Mul(1,psi1_r(index1),psi2_r(index2),
+     >                               dbl_mb(dn(1)))
+                    call D3dB_r_SMul1(1,scal2*scal1,dbl_mb(dn(1)))
+                    call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
+
+*                   **** generate dnab_ji for Vab_ji, Vab_ji==Vba_ij ****
+                    call D3dB_rr_Mul(1,psi1_r(index2),psi2_r(index1),
+     >                               dbl_mb(dn(1)+n2ft3d))
+                    call D3dB_r_SMul1(1,scal2*scal1,
+     >                                dbl_mb(dn(1)+n2ft3d))
+                    call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)+n2ft3d))
+
+
+                    if (localize_on.and.has_smallgrid) then
+                       call pspw_hfx_localize_center_ovlp(
+     >                          int_mb(orbital_list(1,ms)+i1-1),
+     >                          int_mb(orbital_list(1,ms)+j1-1),center)
+                       call D3dB_rc_pfft3f_queuein_center(2,center,
+     >                                            dbl_mb(dn(1)))
+                       call D3dB_rc_pfft3f_queuein_center(2,center,
+     >                                            dbl_mb(dn(1)+n2ft3d))
+                    else
+                       call D3dB_rc_pfft3f_queuein(0,dbl_mb(dn(1)))
+                       call D3dB_rc_pfft3f_queuein(0,
+     >                                    dbl_mb(dn(1)+n2ft3d))
+                    end if
+c                   
+                 end if
+                 end if
+
+                 k1 = k1 + 1
+                 j1 = j1 + 1
+                 if (j1.gt.i1) then
+                    j1 = 1
+                    i1 = i1 + 1
+                 end if
+              end if
+ 
+              if ((     ((D3dB_rc_pfft3_queue_filled()).or.(k1.gt.NN))
+     >            .and.(k2.le.NN)).and.
+     >            (.not.D3dB_cr_pfft3_queue_filled())) then
+
+                 !if (mod(k2,npj).eq.taskid_j) then
+                 if (int_mb(kcompute(1)+k2-1).eq.taskid_j) then
+                 if (pspw_hfx_localize_closeenough(
+     >                   int_mb(orbital_list(1,ms)+i2-1),
+     >                   int_mb(orbital_list(1,ms)+j2-1))) then
+
+                    ss = pspw_hfx_localize_switchr(
+     >                   int_mb(orbital_list(1,ms)+i2-1),
+     >                   int_mb(orbital_list(1,ms)+j2-1))
+
+                    
+                    if (localize_on.and.has_smallgrid) then
+
+*                      **** fetch dnab_ij ****
+                       call D3dB_rc_pfft3f_queueout_center(2,
+     >                                             dbl_mb(dn(1)))
+
+*                      **** fetch dnab_ji ****
+                       call D3dB_rc_pfft3f_queueout_center(2,
+     >                                             dbl_mb(dn(1)+n2ft3d))
+
+*                      **** dnab_ij to generate Vab_ij, Vab_ij==Vba_ji ****
+                       call coulomb_screened_small_v(
+     >                                      dbl_mb(dn(1)),
+     >                                      dbl_mb(vij(1)))
+
+*                      **** dnab_ji to generate Vab_ji, Vab_ji==Vba_ij ****
+                       call coulomb_screened_small_v(
+     >                                      dbl_mb(dn(1)+n2ft3d),
+     >                                      dbl_mb(vij(1)+n2ft3d))
+
+*                      **** eh = 0.5*dnab_ji*Vab_ij = omega*0.5*conjg(dnab_ji(G))*dnab_ij(G)*screened V(G) ***
+                       call Pack_cc_idot(0,dbl_mb(dn(1)+n2ft3d),
+     >                                     dbl_mb(vij(1)),eh)
+                       eh = 0.5d0*eh*lattice_omega()
+                    else
+*                      **** fetch dnab_ij ****
+                       call D3dB_rc_pfft3f_queueout(0,
+     >                                    dbl_mb(dn(1)))
+*                      **** fetch dnab_ji ****
+                       call D3dB_rc_pfft3f_queueout(0,
+     >                                    dbl_mb(dn(1)+n2ft3d))
+
+
+*                      **** dnab_ij to generate Vab_ij, Vab_ij==Vba_ji ****
+                       call coulomb_screened_v(dbl_mb(dn(1)),
+     >                                         dbl_mb(vij(1)))
+
+*                      **** dnab_ji to generate Vab_ji, Vab_ji==Vba_ij ****
+                       call coulomb_screened_v(dbl_mb(dn(1)+n2ft3d),
+     >                                         dbl_mb(vij(1)+n2ft3d))
+
+*                      **** eh = 0.5*dnab_ji*Vab_ij = omega*0.5*conjg(dnab_ji(G))*dnab_ij(G)*screened V(G) ***
+                       call Pack_cc_idot(0,dbl_mb(dn(1)+n2ft3d),
+     >                                     dbl_mb(vij(1)),eh)
+                       eh = 0.5d0*eh*lattice_omega()
+                    end if
+
+*                   **** apply hfx_parameter, double eh for restricted, and calculcate ph ****
+                    eh = eh*hfx_parameter*ss
+                    if (ispin0.eq.1) eh = eh + eh
+                    ph = 2.0d0*eh
+!$OMP MASTER
+                    ehfx = ehfx - eh
+                    phfx = phfx - ph
+                    dbl_mb(ehfx_orb(1,ms)+i2-1) 
+     >               = dbl_mb(ehfx_orb(1,ms)+i2-1) - eh
+!$OMP END MASTER
+                    if (i2.ne.j2) then
+!$OMP MASTER
+                       ehfx = ehfx - eh
+                       phfx = phfx - ph
+                       dbl_mb(ehfx_orb(1,ms)+i2-1) 
+     >                  = dbl_mb(ehfx_orb(1,ms)+i2-1) - eh
+!$OMP END MASTER
+                    end if
+
+                    if (localize_on.and.has_smallgrid) then
+                       call pspw_hfx_localize_center_ovlp(
+     >                          int_mb(orbital_list(1,ms)+i2-1),
+     >                          int_mb(orbital_list(1,ms)+j2-1),center)
+
+*                      **** send Vab_ij ****
+                       call D3dB_cr_pfft3b_queuein_center(2,center,
+     >                                            dbl_mb(vij(1)))
+
+*                      **** send Vab_ji ****
+                       call D3dB_cr_pfft3b_queuein_center(2,center,
+     >                                            dbl_mb(vij(1)+n2ft3d))
+                    else
+
+*                      **** send Vab_ij ****
+                       call D3dB_cr_pfft3b_queuein(0,
+     >                                    dbl_mb(vij(1)))
+
+*                      **** send Vab_ji ****
+                       call D3dB_cr_pfft3b_queuein(0,
+     >                                    dbl_mb(vij(1)+n2ft3d))
+                    end if
+                    
+                 end if
+                 end if
+
+                 k2 = k2 + 1
+                 j2 = j2 + 1
+                 if (j2.gt.i2) then
+                    j2 = 1
+                    i2 = i2 + 1
+                 end if
+              end if
+
+              if ((D3dB_cr_pfft3_queue_filled()).or.(k2.gt.NN)) then
+
+                 !if (mod(k3,npj).eq.taskid_j) then
+                 if (int_mb(kcompute(1)+k3-1).eq.taskid_j) then
+                 if (pspw_hfx_localize_closeenough(
+     >                   int_mb(orbital_list(1,ms)+i3-1),
+     >                   int_mb(orbital_list(1,ms)+j3-1))) then
+
+                    index1 =(int_mb(orbital_list(1,ms)+i3-1)-1)*n2ft3d+1
+                    index2 =(int_mb(orbital_list(1,ms)+j3-1)-1)*n2ft3d+1
+
+                    ss = pspw_hfx_localize_switchr(
+     >                   int_mb(orbital_list(1,ms)+i3-1),
+     >                   int_mb(orbital_list(1,ms)+j3-1))
+
+                    if (localize_on.and.has_smallgrid) then
+*                      **** fetch Vab_ij ****
+                       call D3dB_cr_pfft3b_queueout_center(2,
+     >                                    dbl_mb(vij(1)))
+*                      **** fetch Vab_ji ****
+                       call D3dB_cr_pfft3b_queueout_center(2,
+     >                                    dbl_mb(vij(1)+n2ft3d))
+                    else
+*                      **** fetch Vab_ij ****
+                       call D3dB_cr_pfft3b_queueout(0,
+     >                                    dbl_mb(vij(1)))
+
+*                      **** fetch Vab_ji ****
+                       call D3dB_cr_pfft3b_queueout(0,
+     >                                    dbl_mb(vij(1)+n2ft3d))
+                    end if
+
+
+*                   **** apply hfx_parameter ****
+                    call D3dB_r_SMul1(1,hfx_parameter*ss,
+     >                                dbl_mb(vij(1)))
+                    call D3dB_r_SMul1(1,hfx_parameter*ss,
+     >                                dbl_mb(vij(1)+n2ft3d))
+
+*                   ********************************************************************
+*                   **** Hpsi1_i = dEx/dpsi1_i = -(Vab_ji)*psi2_j                    ***
+*                   **** Hpsi2_i = dEx/dpsi2_i = -(Vba_ji)*psi1_j = -(Vab_ij)*psi1_j ***
+*                   ********************************************************************
+
+*                   **** generate (Vab_ji)*psi2_r(j) ****
+                    call D3dB_rr_Mul(1,dbl_mb(vij(1)+n2ft3d),
+     >                                 psi2_r(index2),
+     >                                 dbl_mb(tmp1(1)))
+                    call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
+
+*                   **** generate (Vab_ij)*psi1_r(j) ****
+                    call D3dB_rr_Mul(1,dbl_mb(vij(1)),
+     >                                 psi1_r(index2),
+     >                                 dbl_mb(tmp2(1)))
+                    call D3dB_r_Zero_Ends(1,dbl_mb(tmp2(1)))
+
+*                   **** add -(Vab_ji)*psi2_r(j) and -(Vab_ij)*psi1_r(j) to Hpsi1_r(i) Hpsi2_r(i) ***
+                    call D3dB_rr_Sub2(1,dbl_mb(tmp1(1)),Hpsi1_r(index1))
+                    call D3dB_rr_Sub2(1,dbl_mb(tmp2(1)),Hpsi2_r(index1))
+
+*                   *************************************
+*                   **** include off diagonal terms ****
+*                   *************************************
+                    if (i3.ne.j3) then
+*                      ********************************************************************
+*                      **** Hpsi1_j = dEx/dpsi1_j = -(Vab_ij)*psi2_i                    ***
+*                      **** Hpsi2_j = dEx/dpsi2_j = -(Vba_ij)*psi1_i = -(Vab_ji)*psi1_i ***
+*                      ********************************************************************
+
+*                      **** generate (Vab_ij)*psi2_r(i) ****
+                       call D3dB_rr_Mul(1,dbl_mb(vij(1)),
+     >                                 psi2_r(index1),
+     >                                 dbl_mb(tmp1(1)))
+                       call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
+
+*                      **** generate (Vab_ji)*psi1_r(i) ****
+                       call D3dB_rr_Mul(1,dbl_mb(vij(1)+n2ft3d),
+     >                                 psi1_r(index1),
+     >                                 dbl_mb(tmp2(1)))
+                       call D3dB_r_Zero_Ends(1,dbl_mb(tmp2(1)))
+
+*                      **** add -(Vab_ii)*psi2_r(i) and -(Vab_ji)*psi1_r(i) to Hpsi1_r(j) Hpsi2_r(j) ***
+                       call D3dB_rr_Sub2(1,dbl_mb(tmp1(1)),
+     >                                     Hpsi1_r(index2))
+                       call D3dB_rr_Sub2(1,dbl_mb(tmp2(1)),
+     >                                     Hpsi2_r(index2))
+
+                    end if
+                 end if
+                 end if
+
+                 k3 = k3 + 1
+                 j3 = j3 + 1
+                 if (j3.gt.i3) then
+                    j3 = 1
+                    i3 = i3 + 1
+                 end if
+              end if
+              done = (k1.gt.NN).and.(k2.gt.NN).and.(k3.gt.NN)
+           end do !**** while ****
+           call Parallel_Vector_SumAll(norbs(ms),dbl_mb(ehfx_orb(1,ms)))
+
+  898      continue
+       end do !**** ms *****
+
+*       ***** free-space coulomb solver ****
+        else
+        k1 = 1
+        do ms=1,ispin0
+        do i=1,norbs(ms)
+!$OMP MASTER
+         dbl_mb(ehfx_orb(1,ms)+i-1) = 0.0d0
+!$OMP END MASTER
+         do j=1,i
+           if (mod(k1,npj).eq.taskid_j) then
+           if (pspw_hfx_localize_closeenough(
+     >                   int_mb(orbital_list(1,ms)+i-1),
+     >                   int_mb(orbital_list(1,ms)+j-1))) then
+
+              index1 = (int_mb(orbital_list(1,ms)+i-1)-1)*n2ft3d + 1
+              index2 = (int_mb(orbital_list(1,ms)+j-1)-1)*n2ft3d + 1
+
+              ss = pspw_hfx_localize_switchr(
+     >             int_mb(orbital_list(1,ms)+i-1),
+     >             int_mb(orbital_list(1,ms)+j-1))
+
+*             **** generate dnab_ij for Vab_ij, Vab_ij==Vba_ji ****
+              call D3dB_rr_Mul(1,psi1_r(index1),psi2_r(index2),
+     >                         dbl_mb(dn(1)))
+              call D3dB_r_SMul1(1,scal2,dbl_mb(dn(1)))
+              call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)))
+              call coulomb2_v(dbl_mb(dn(1)),dbl_mb(vij(1)))
+
+*             **** generate dnab_ji for Vab_ji, Vab_ji==Vba_ij ****
+              call D3dB_rr_Mul(1,psi1_r(index2),psi2_r(index1),
+     >                         dbl_mb(dn(1)+n2ft3d))
+              call D3dB_r_SMul1(1,scal2,dbl_mb(dn(1)+n2ft3d))
+              call D3dB_r_Zero_Ends(1,dbl_mb(dn(1)+n2ft3d))
+              call coulomb2_v(dbl_mb(dn(1)+n2ft3d),
+     >                        dbl_mb(vij(1)+n2ft3d))
+
+*             **** eh = 0.5*dnab_ji*Vab_ij ***
+              call D3dB_rr_idot(1,dbl_mb(dn(1)+n2ft3d),
+     >                            dbl_mb(vij(1)),eh)
+              eh = 0.5d0*eh*dv
+
+*             **** apply hfx_parameter, double eh for restricted, and calculcate ph ****
+              eh = eh*hfx_parameter*ss
+              call D3dB_r_SMul1(1,hfx_parameter*ss,dbl_mb(vij(1)))
+              call D3dB_r_SMul1(1,hfx_parameter*ss,
+     >                          dbl_mb(vij(1)+n2ft3d))
+              if (ispin0.eq.1) eh = eh + eh
+              ph = 2.0d0*eh
+
+
+!$OMP MASTER
+              ehfx = ehfx - eh
+              phfx = phfx - ph
+              dbl_mb(ehfx_orb(1,ms)+i-1) = dbl_mb(ehfx_orb(1,ms)+i-1)-eh
+!$OMP END MASTER
+
+*             ********************************************************************
+*             **** Hpsi1_i = dEx/dpsi1_i = -(Vab_ji)*psi2_j                    ***
+*             **** Hpsi2_i = dEx/dpsi2_i = -(Vba_ji)*psi1_j = -(Vab_ij)*psi1_j ***
+*             ********************************************************************
+
+*             **** generate (Vab_ji)*psi2_r(j) ****
+              call D3dB_rr_Mul(1,dbl_mb(vij(1)+n2ft3d),
+     >                           psi2_r(index2),
+     >                           dbl_mb(tmp1(1)))
+              call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
+
+*             **** generate (Vab_ij)*psi1_r(j) ****
+              call D3dB_rr_Mul(1,dbl_mb(vij(1)),
+     >                           psi1_r(index2),
+     >                           dbl_mb(tmp2(1)))
+              call D3dB_r_Zero_Ends(1,dbl_mb(tmp2(1)))
+
+*             **** add -(Vab_ji)*psi2_r(j) and -(Vab_ij)*psi1_r(j) to Hpsi1_r(i) Hpsi2_r(i) ***
+              call D3dB_rr_Sub2(1,dbl_mb(tmp1(1)),Hpsi1_r(index1))
+              call D3dB_rr_Sub2(1,dbl_mb(tmp2(1)),Hpsi2_r(index1))
+
+
+*             ************************************
+*             **** include off diagonal terms ****
+*             ************************************
+              if (i.ne.j) then
+!$OMP MASTER
+                 ehfx = ehfx - eh
+                 phfx = phfx - ph
+                 dbl_mb(ehfx_orb(1,ms)+i-1) = dbl_mb(ehfx_orb(1,ms)+i-1)
+     >                                      - eh
+!$OMP END MASTER
+*                ********************************************************************
+*                **** Hpsi1_j = dEx/dpsi1_j = -(Vab_ij)*psi2_i                    ***
+*                **** Hpsi2_j = dEx/dpsi2_j = -(Vba_ij)*psi1_i = -(Vab_ji)*psi1_i ***
+*                ********************************************************************
+
+*                **** generate (Vab_ij)*psi2_r(i) ****
+                 call D3dB_rr_Mul(1,dbl_mb(vij(1)),
+     >                           psi2_r(index1),
+     >                           dbl_mb(tmp1(1)))
+                 call D3dB_r_Zero_Ends(1,dbl_mb(tmp1(1)))
+
+*                **** generate (Vab_ji)*psi1_r(i) ****
+                 call D3dB_rr_Mul(1,dbl_mb(vij(1)+n2ft3d),
+     >                           psi1_r(index1),
+     >                           dbl_mb(tmp2(1)))
+                 call D3dB_r_Zero_Ends(1,dbl_mb(tmp2(1)))
+
+*                **** add -(Vab_ii)*psi2_r(i) and -(Vab_ji)*psi1_r(i) to Hpsi1_r(j) Hpsi2_r(j) ***
+                 call D3dB_rr_Sub2(1,dbl_mb(tmp1(1)),Hpsi1_r(index2))
+                 call D3dB_rr_Sub2(1,dbl_mb(tmp2(1)),Hpsi2_r(index2))
+              end if
+           end if
+           end if
+           k1 = k1 + 1
+         end do
+        end do
+        call Parallel_Vector_SumAll(norbs(ms),dbl_mb(ehfx_orb(1,ms)))
+        end do
+
+        end if
+
+        value =           BA_pop_stack(kcompute(2))
+        value = value.and.BA_pop_stack(tmp2(2))
+        value = value.and.BA_pop_stack(tmp1(2))
+        value = value.and.BA_pop_stack(vij(2))
+        value = value.and.BA_pop_stack(dn(2))
+        if (.not. value) 
+     >    call errquit('pspw_potential_HFX:popping stack memory',0,
+     &       MA_ERR)
+
+         call Parallel_SumAll(ehfx)
+         call Parallel_SumAll(phfx)
+
+      end if
+
+      return
+      end
+
+
+
+
+
+
+
+
+
+
+
+
+*     *****************************
+*     *                           *
+*     *   pspw_Lin_proj_HFX_set   *
+*     *                           *
+*     *****************************
+
+      subroutine pspw_Lin_proj_HFX_set(psi_r,Hpsi_r,Lin_prj)
+      implicit none
+      real*8  psi_r(*)
+      real*8  Hpsi_r(*)
+      real*8  Lin_prj(*)
+
+#include "bafdecls.fh"
+#include "pspw_hfx.fh"
+#include "errquit.fh"
+
+*     **** local variables ****
+      integer hml(2),neq(2),nsize,n1,n2,n3
+      real*8 scal1
+
+*     **** external functions ****
+      logical  Dneall_m_push_get,Dneall_m_pop_stack
+      external Dneall_m_push_get,Dneall_m_pop_stack
+
+      call D3dB_nx(1,n1)
+      call D3dB_ny(1,n2)
+      call D3dB_nz(1,n3)
+      scal1 = 1.0d0/dble(n1*n2*n3)
+
+      if (.not.Dneall_m_push_get(0,hml))
+     >   call errquit("pspw_Lin_Proj_HFX_set:out of stack",0,MA_ERR)
+
+      call Dneall_neq(neq)
+      nsize = (neq(1)+neq(2))*n2ft3d
+
+      call Parallel_shared_vector_copy(.false.,nsize,Hpsi_r,Lin_prj)
+c      call Dneall_ggm_sym_Multiply(0,psi_r,Hpsi_r,n2ft3d,dbl_mb(hml(1)))
+c      call Dneall_m_scal(0,scal1,dbl_mb(hml(1)))
+      call Dneall_ggm_Multiply(0,psi_r,Hpsi_r,-scal1,n2ft3d,
+     >                         dbl_mb(hml(1)),0.0d0)
+
+      call Dneall_m_cholesky(0,dbl_mb(hml(1)))
+      call Dneall_mg_forwardsolve(0,dbl_mb(hml(1)),n2ft3d,Lin_prj)
 
       if (.not.Dneall_m_pop_stack(hml))
      >   call errquit("pspw_Lin_Proj_HFX_set:pop stack",0,MA_ERR)
@@ -2455,10 +3431,12 @@ subroutine pspw_Lin_proj_HFX(Lin_prj,psi_r,Hpsi_r)
      >                         dbl_mb(hml(1)),-1.0d0,
      >                         Hpsi_r,0.0d0)
 
+!$OMP MASTER
       phfx = Dneall_m_sqr_trace(0,dbl_mb(hml(1)))
       phfx = -phfx
       if (ispin.eq.1) phfx = phfx + phfx
       ehfx = 0.5d0*phfx
+!$OMP END MASTER
 
       if (.not.Dneall_m_pop_stack(hml))
      >   call errquit("pspw_Lin_Proj_HFX:pop stack",0,MA_ERR)
diff --git a/src/nwpw/pspw/lib/hfx/pspw_hfx.fh b/src/nwpw/pspw/lib/hfx/pspw_hfx.fh
index 977132fd709..adcb32fb93a 100644
--- a/src/nwpw/pspw/lib/hfx/pspw_hfx.fh
+++ b/src/nwpw/pspw/lib/hfx/pspw_hfx.fh
@@ -4,6 +4,7 @@
 
 *     **** PSPW_HFX common block ****
       logical relaxed,orb_contribution,hfx_on,hfx_virtual_on
+      logical single_precision_on
       real*8  rcut,pp
       real*8  ehfx,phfx
       real*8  hfx_parameter
@@ -17,7 +18,7 @@
      >                          ehfx_orb,
      >                          norbs,ispin,solver_type,flag,
      >                          relaxed,orb_contribution,hfx_on,
-     >                          hfx_virtual_on
+     >                          hfx_virtual_on,single_precision_on
 
 *     **** PSPW_HFX_localize common block ****
       logical localize_on,localize2_on,findcolumns,has_smallgrid
@@ -61,3 +62,9 @@
       integer Lin_projectors(2),lin_count1,lin_count2
       common /PSPW_HFX_Lin/ Lin_projectors,lin_count1,lin_count2,
      >                      lin_on,lin_off,lin_run
+
+
+*     **** PSPW_sHFX common block ****
+      integer psi_r_shfx(2),Hpsi_r_shfx(2),nsize_shfx
+      common /PSPW_sHFX_Block/ psi_r_shfx,Hpsi_r_shfx,nsize_shfx
+
diff --git a/src/nwpw/pspw/lib/hfx/pspw_shfx.F b/src/nwpw/pspw/lib/hfx/pspw_shfx.F
new file mode 100644
index 00000000000..f5c54d2c593
--- /dev/null
+++ b/src/nwpw/pspw/lib/hfx/pspw_shfx.F
@@ -0,0 +1,1615 @@
+
+*     ****************************
+*     *                    	 *
+*     *   pspw_potential_sHFX0   *
+*     *                          *
+*     ****************************
+      subroutine pspw_potential_sHFX0(ispin0,psi_r,Hpsi_r)
+      implicit none
+      integer ispin0
+      real  psi_r(*)
+      real Hpsi_r(*)
+
+#include "bafdecls.fh"
+#include "pspw_hfx.fh"
+#include "errquit.fh"
+
+      integer istart,iend,jstart,jend,imodn,imodtask
+      integer ms,l,q,n,indx1,indx2,Levels,neq(2)
+      integer requests(5),reqcnt
+
+      integer  Butter_Levels,Dneall_na_ptr
+      external Butter_Levels,Dneall_na_ptr
+
+*     ***** now do exchange as normal ****
+!$OMP MASTER
+      ehfx = 0.0d0
+      phfx = 0.0d0
+!$OMP END MASTER
+      if (((norbs(1)+norbs(2)).ne.0).and.relaxed) then
+
+         if (replicated) then
+
+*           **** butterfly algorithm ****
+            if (butterfly) then
+               call Dneall_neq(neq)
+               Levels = Butter_Levels(npj)
+               do ms=1,ispin
+                  call Parallel_shared_vector_szero(.false.,nrsize,
+     >                          real_mb(Hpsi_r_replicated(1)))
+                  call Parallel_shared_vector_scopy(.true.,
+     >                       neq(ms)*n2ft3d,
+     >                       psi_r(1+(ms-1)*neq(1)*n2ft3d),
+     >                       real_mb(psi_r_replicated(1)))
+
+                  do l=0,Levels-1
+                     call D1dBs_Brdcst_step(l,
+     >                       int_mb(Dneall_na_ptr(ms)),-1,
+     >                       n2ft3d,
+     >                       real_mb(psi_r_replicated(1)),
+     >                       requests,reqcnt)
+
+                     call Butter_indexes(l,taskid_j,npj,
+     >                       int_mb(Dneall_na_ptr(ms)),
+     >                       istart,iend,jstart,jend,
+     >                       imodn,imodtask)
+                     call pspw_potential_sHFX_sub2(solver_type,
+     >                                  istart,iend,
+     >                                  jstart,jend,
+     >                                  imodn,imodtask,
+     >                                  n2ft3d,
+     >                                  real_mb(psi_r_replicated(1)),
+     >                                  real_mb(Hpsi_r_replicated(1)),
+     >                                  ehfx)
+
+                     call D1dB_WaitAll(requests,reqcnt)
+                  end do
+
+                  call Butter_indexes_L1(taskid_j,npj,
+     >                       int_mb(Dneall_na_ptr(ms)),
+     >                       istart,iend,jstart,jend,
+     >                       imodn,imodtask)
+                  if (jend.ge.jstart)
+     >               call pspw_potential_sHFX_sub2(solver_type,
+     >                               istart,iend,
+     >                               jstart,jend,
+     >                               imodn,imodtask,
+     >                               n2ft3d,
+     >                               real_mb(psi_r_replicated(1)),
+     >                               real_mb(Hpsi_r_replicated(1)),
+     >                               ehfx)
+                  call Butter_indexes_L2(taskid_j,npj,
+     >                       int_mb(Dneall_na_ptr(ms)),
+     >                       istart,iend,jstart,jend,
+     >                       imodn,imodtask)
+                  call pspw_potential_sHFX_sub2(solver_type,
+     >                               istart,iend,
+     >                               jstart,jend,
+     >                               imodn,imodtask,
+     >                               n2ft3d,
+     >                               real_mb(psi_r_replicated(1)),
+     >                               real_mb(Hpsi_r_replicated(1)),
+     >                               ehfx)
+
+                  do l=Levels-1,0,-1
+                     call D1dBs_Reduce_step(l,
+     >                       int_mb(Dneall_na_ptr(ms)),-1,
+     >                       n2ft3d,
+     >                       real_mb(Hpsi_r_replicated(1)),
+     >                       real_mb(psi_r_replicated(1)))
+                  end do
+                  call SAXPY_OMP(neq(ms)*n2ft3d,hfx_parameter,
+     >                       real_mb(Hpsi_r_replicated(1)),1,
+     >                       Hpsi_r(1+(ms-1)*neq(1)*n2ft3d),1)
+               end do
+
+
+*              *** apply hfx_parameter ****
+!$OMP MASTER
+               ehfx = ehfx*hfx_parameter
+
+               if (ispin.eq.1) ehfx = ehfx + ehfx
+!$OMP END MASTER
+               call Parallel_SumAll(ehfx)
+!$OMP MASTER
+               phfx = 2.0d0*ehfx
+!$OMP END MASTER
+
+*           **** reduceall algorithm ****
+            else
+            call Parallel_shared_vector_szero(.false.,nrsize,
+     >                                 real_mb(psi_r_replicated(1)))
+            call Parallel_shared_vector_szero(.true.,nrsize,
+     >                                 real_mb(Hpsi_r_replicated(1)),1)
+            do q=1,neqall
+               call Dneall_qton(q,n)
+               indx1 = (q-1)*n2ft3d + 1
+               indx2 = psi_r_replicated(1)+(n-1)*n2ft3d
+               call Parallel_shared_vector_scopy(.true.,n2ft3d,
+     >                                      psi_r(indx1),real_mb(indx2))
+            end do
+            call D1dBs_Vector_SumAll(nrsize,
+     >                       real_mb(psi_r_replicated(1)))
+            call pspw_potential_sHFX_sub(ispin0,
+     >                                  real_mb(psi_r_replicated(1)),
+     >                                  real_mb(Hpsi_r_replicated(1)))
+            call D1dBs_Vector_SumAll(nrsize,
+     >                       real_mb(Hpsi_r_replicated(1)))
+            do q=1,neqall
+               call Dneall_qton(q,n)
+               indx1 = Hpsi_r_replicated(1)+(n-1)*n2ft3d
+               indx2 = (q-1)*n2ft3d + 1
+               call SAXPY_OMP(n2ft3d,1.0d0,real_mb(indx1),1,
+     >                                     Hpsi_r(indx2),1)
+            end do
+            end if
+
+         else
+            call pspw_potential_sHFX_sub(ispin0,psi_r,Hpsi_r)
+         end if
+
+      end if
+
+      return
+      end
+
+
+
+*     *************************
+*     *                       *
+*     *    pspw_energy_sHFX0  *
+*     *                       *
+*     *************************
+      subroutine pspw_energy_sHFX0(ispin0,psi_r,ehfx_out,phfx_out)
+      implicit none
+      integer ispin0
+      real  psi_r(*)
+      real*8 ehfx_out
+      real*8 phfx_out
+
+#include "bafdecls.fh"
+#include "pspw_hfx.fh"
+#include "errquit.fh"
+
+      integer q,n,indx1,indx2
+
+      if (((norbs(1)+norbs(2)).ne.0).and.(.not.relaxed)) then
+
+c     **** calculate HFX energy  ****
+         if (replicated) then
+
+            call Parallel_shared_vector_szero(.true.,nrsize,
+     >                                    real_mb(psi_r_replicated(1)))
+            do q=1,neqall
+               call Dneall_qton(q,n)
+               indx1 = (q-1)*n2ft3d + 1
+               indx2 = psi_r_replicated(1)+(n-1)*n2ft3d
+               call Parallel_shared_vector_scopy(.true.,n2ft3d,
+     >                                     psi_r(indx1),real_mb(indx2))
+            end do
+            call D1dBs_Vector_SumAll(nrsize,
+     >                       real_mb(psi_r_replicated(1)))
+            call pspw_energy_sHFX_sub(ispin0,
+     >                               real_mb(psi_r_replicated(1)),
+     >                               ehfx_out,phfx_out)
+
+         else
+
+            call pspw_energy_sHFX_sub(ispin0,psi_r,ehfx_out,phfx_out)
+
+         end if
+
+c     **** nothing to do ****
+      else
+         ehfx_out = ehfx
+         phfx_out = phfx
+      end if
+
+      return
+      end
+
+
+
+
+*     ********************************
+*     *                    	     *
+*     *    pspw_potential_sHFX_orb   *
+*     *                              *
+*     ********************************
+      subroutine pspw_potential_sHFX_orb(ms,psi_r,
+     >                                  orb_r,Horb_r)
+      implicit none
+      integer    ms
+      real     psi_r(*)
+      real     orb_r(*)
+      real     Horb_r(*)
+
+#include "bafdecls.fh"
+#include "pspw_hfx.fh"
+#include "errquit.fh"
+
+*     **** local variables ****
+      logical value
+      integer i,j,n1,n2,n3
+      integer dn(2),vij(2),tmp1(2),index2
+      real  scal1,scal2,dv,seh
+      real*8  eh,ph
+
+*     **** external functions ****
+      real*8   lattice_omega
+      external lattice_omega
+      real     coulomb_screened_s_e
+      external coulomb_screened_s_e
+
+
+      call nwpw_timing_start(33)
+      if ((norbs(ms).ne.0).and.relaxed) then
+        call D3dB_nx(1,n1)
+        call D3dB_ny(1,n2)
+        call D3dB_nz(1,n3)
+        !call D3dB_n2ft3d(1,n2ft3d)
+        value = BA_push_get(mt_real,(n2ft3d),'dn_hfx',dn(2),dn(1))
+        value = value.and.
+     >          BA_push_get(mt_real,(n2ft3d),'vij_hfx',vij(2),vij(1))
+        value = value.and.
+     >          BA_push_get(mt_real,(n2ft3d),'tmp1_hfx',tmp1(2),tmp1(1))
+        if (.not. value) call errquit('out of stack memory',0, MA_ERR)
+        call Parallel_shared_vector_szero(.false.,n2ft3d,
+     >                                    real_mb(dn(1)))
+        call Parallel_shared_vector_szero(.false.,n2ft3d,
+     >                                   real_mb(vij(1)))
+        call Parallel_shared_vector_szero(.true.,n2ft3d,
+     >                                    real_mb(tmp1(1)))
+
+        scal1 = real(1.0d0/dble(n1*n2*n3))
+        scal2 = real(1.0d0/lattice_omega())
+        dv = scal1/scal2
+
+        do j=1,norbs(ms)
+           index2 = (int_mb(orbital_list(1,ms)+j-1)-1)*n2ft3d + 1
+
+*          **** generate dnij for Vij  ****
+           call D3dBs_rr_Mul(1,psi_r(index2),orb_r,real_mb(dn(1)))
+           call D3dBs_r_SMul1(1,scal2,real_mb(dn(1)))
+           call D3dBs_r_Zero_Ends(1,real_mb(dn(1)))
+
+*          ***** screened coulomb solver ****
+           if (solver_type.eq.1) then
+             call D3dBs_r_SMul1(1,scal1,real_mb(dn(1)))
+             call D3dBs_rc_pfft3f(1,0,real_mb(dn(1)))
+             call Packs_c_pack(0,real_mb(dn(1)))
+
+*            **** get Ecoul energy ****
+             eh = dble(coulomb_screened_s_e(real_mb(dn(1))))
+
+*            **** generate Vcoul ****
+             call coulomb_screened_s_v(real_mb(dn(1)),real_mb(vij(1)))
+             call Packs_c_unpack(0,real_mb(vij(1)))
+             call D3dBs_cr_pfft3b(1,0,real_mb(vij(1)))
+
+*          ***** free-space coulomb solver ****
+           else
+              call coulomb2_s_v(real_mb(dn(1)),real_mb(vij(1)))
+              call D3dBs_rr_dot(1,real_mb(dn(1)),real_mb(vij(1)),seh)
+              eh = dble(0.5*seh*dv)
+           end if
+
+*          **** apply hfx_parameter, double eh for restricted, and calculcate ph ****
+           eh = eh*hfx_parameter
+           call D3dBs_r_SMul1(1,real(hfx_parameter),real_mb(vij(1)))
+           if (ispin.eq.1) eh = eh + eh
+           ph = 2.0d0*eh
+
+*          **** generate (Vij)*psi_r ***
+           call D3dBs_rr_Mul(1,real_mb(vij(1)),
+     >                        psi_r(index2),
+     >                        real_mb(tmp1(1)))
+           call D3dBs_r_Zero_Ends(1,real_mb(tmp1(1)))
+
+*          **** add -(Vij)*psi_r to Hpsi_r ***
+           call D3dBs_rr_Sub(1,Horb_r,
+     >                        real_mb(tmp1(1)),
+     >                        Horb_r)
+        end do
+
+        value = value.and.BA_pop_stack(tmp1(2))
+        value = value.and.BA_pop_stack(vij(2))
+        value = value.and.BA_pop_stack(dn(2))
+        if (.not. value) 
+     >    call errquit('pspw_potential_sHFX_orb:popping stack memory',0,
+     &       MA_ERR)
+      end if
+      call nwpw_timing_end(33)
+      return
+      end
+
+
+c***************** sub/replicated routines *****************************
+
+*     ********************************
+*     *                    	     *
+*     *    pspw_potential_sHFX_sub   *
+*     *                              *
+*     ********************************
+      subroutine pspw_potential_sHFX_sub(ispin0,psi_r,Hpsi_r)
+      implicit none
+      integer ispin0
+      real    psi_r(*)
+      real    Hpsi_r(*)
+
+#include "bafdecls.fh"
+#include "pspw_hfx.fh"
+#include "errquit.fh"
+
+*     **** local variables ****
+      logical value,done
+      integer i,j,n1,n2,n3,ms
+      integer dn(2),vij(2),tmp1(2),tmp2(2),index1,index2
+      integer i1,j1,k1,NN
+      integer i2,j2,k2
+      integer i3,j3,k3
+      real    scal1,scal2,dv,seh
+      real*8  eh,ph,ss,teh
+      integer center(3)
+      real*8  rcenter(3)
+      integer taskid,icount
+      real*8 cpu0,cpu1
+      integer ktaskjid,kcompute(2)
+
+*     **** external functions ****
+      real*8   lattice_omega
+      external lattice_omega
+
+      logical  D3dBs_rc_pfft3_queue_filled,D3dBs_cr_pfft3_queue_filled
+      external D3dBs_rc_pfft3_queue_filled,D3dBs_cr_pfft3_queue_filled
+      logical  pspw_hfx_localize_closeenough
+      external pspw_hfx_localize_closeenough
+
+      real*8   pspw_hfx_localize_switchr
+      external pspw_hfx_localize_switchr
+
+      real     icoulomb_screened_s_e
+      external icoulomb_screened_s_e
+      real     icoulomb_screened_small_s_e
+      external icoulomb_screened_small_s_e
+
+      call Parallel2d_taskid_i(taskid)
+      icount = 0
+      call current_second(cpu0)
+
+!$OMP MASTER
+      ehfx = 0.0d0
+      phfx = 0.0d0
+!$OMP END MASTER
+      if (((norbs(1)+norbs(2)).ne.0).and.relaxed) then
+        !call D3dB_nx(1,n1)
+        !call D3dB_ny(1,n2)
+        !call D3dB_nz(1,n3)
+        !call D3dB_n2ft3d(1,n2ft3d)
+        value = BA_push_get(mt_real,(n2ft3d),'dn_hfx',dn(2),dn(1))
+        value = value.and.
+     >          BA_push_get(mt_real,(n2ft3d),'vij_hfx',vij(2),vij(1))
+        value = value.and.
+     >          BA_push_get(mt_real,(n2ft3d),'tmp1_hfx',tmp1(2),tmp1(1))
+        value = value.and.
+     >          BA_push_get(mt_real,(n2ft3d),'tmp2_hfx',tmp2(2),tmp2(1))
+        NN = norbs(1)*(norbs(1)+1)/2
+        value = value.and.
+     >          BA_push_get(mt_int,NN,'kcmpute',kcompute(2),kcompute(1))
+        if (.not.value) 
+     >     call errquit('pspw_potential_HFX_sub:out of stack memory',
+     >                  0,MA_ERR)
+        call Parallel_shared_vector_szero(.false.,
+     >                                    n2ft3d,real_mb(dn(1)))
+        call Parallel_shared_vector_szero(.false.,
+     >                                    n2ft3d,real_mb(vij(1)))
+        call Parallel_shared_vector_szero(.false.,
+     >                                    n2ft3d,real_mb(tmp1(1)))
+        call Parallel_shared_vector_szero(.true.,
+     >                                    n2ft3d,real_mb(tmp2(1)))
+
+        call D3dB_nx(1,n1)
+        call D3dB_ny(1,n2)
+        call D3dB_nz(1,n3)
+        scal1 = real(1.0d0/dble(n1*n2*n3))
+        scal2 = real(1.0d0/lattice_omega())
+        dv = scal1/scal2
+
+        if (localize_on.and.has_smallgrid) then
+           call D3dB_nx(3,n1)
+           call D3dB_ny(3,n2)
+           call D3dB_nz(3,n3)
+           scal1 = real(1.0d0/dble(n1*n2*n3))
+        end if
+
+*       **** compute kcompute ****
+        ktaskjid = 0
+
+*       ***** screened coulomb solver ****
+        if (solver_type.eq.1) then
+        do ms=1,ispin0
+           if (norbs(ms).eq.0) go to 898
+           call Parallel_shared_vector_zero(.true.,norbs(ms),
+     >                                dbl_mb(ehfx_orb(1,ms)))
+           NN = norbs(ms)*(norbs(ms)+1)/2
+
+*          **** compute kcompute ****
+           i1 = 1
+           j1 = 1
+           do k1=1,NN
+              if (pspw_hfx_localize_closeenough(
+     >                   int_mb(orbital_list(1,ms)+i1-1),
+     >                   int_mb(orbital_list(1,ms)+j1-1))) then
+                 int_mb(kcompute(1)+k1-1) = ktaskjid
+                 ktaskjid = mod(ktaskjid+1,npj)
+              else
+                 int_mb(kcompute(1)+k1-1) = npj+1
+              end if
+              j1 = j1 + 1
+              if (j1.gt.i1) then
+                 j1 = 1
+                 i1 = i1 + 1
+              end if
+           end do
+
+           i1 = 1
+           j1 = 1
+           k1 = 1
+           i2 = 1
+           j2 = 1
+           k2 = 1
+           i3 = 1
+           j3 = 1
+           k3 = 1
+           done = .false.
+           do while (.not.done)
+
+              if ((k1.le.NN).and.
+     >            (.not.D3dBs_rc_pfft3_queue_filled())) then
+
+                 !if (mod(k1,npj).eq.taskid_j) then
+                 if (int_mb(kcompute(1)+k1-1).eq.taskid_j) then
+                 if (pspw_hfx_localize_closeenough(
+     >                   int_mb(orbital_list(1,ms)+i1-1),
+     >                   int_mb(orbital_list(1,ms)+j1-1))) then
+
+                    index1 =(int_mb(orbital_list(1,ms)+i1-1)-1)*n2ft3d+1
+                    index2 =(int_mb(orbital_list(1,ms)+j1-1)-1)*n2ft3d+1
+
+*                   **** generate dnij for Vij  ****
+                    call D3dBs_rr_Mul(1,psi_r(index2),
+     >                                  psi_r(index1),real_mb(dn(1)))
+
+                    call D3dBs_r_SMul1(1,scal2*scal1,real_mb(dn(1)))
+                    call D3dBs_r_Zero_Ends(1,real_mb(dn(1)))
+
+                    if (localize_on.and.has_smallgrid) then
+                       call pspw_hfx_localize_center_ovlp(
+     >                          int_mb(orbital_list(1,ms)+i1-1),
+     >                          int_mb(orbital_list(1,ms)+j1-1),center)
+                       call D3dBs_rc_pfft3f_queuein_center(2,center,
+     >                                             real_mb(dn(1)))
+                    else
+                       call D3dBs_rc_pfft3f_queuein(0,real_mb(dn(1)))
+                    end if
+c                   
+                   
+
+                 end if
+                 end if
+
+                 k1 = k1 + 1
+                 j1 = j1 + 1
+                 if (j1.gt.i1) then
+                    j1 = 1
+                    i1 = i1 + 1
+                 end if
+              end if
+ 
+              if ((     ((D3dBs_rc_pfft3_queue_filled()).or.(k1.gt.NN))
+     >            .and.(k2.le.NN)).and.
+     >            (.not.D3dBs_cr_pfft3_queue_filled())) then
+
+                 !if (mod(k2,npj).eq.taskid_j) then
+                 if (int_mb(kcompute(1)+k2-1).eq.taskid_j) then
+                 if (pspw_hfx_localize_closeenough(
+     >                   int_mb(orbital_list(1,ms)+i2-1),
+     >                   int_mb(orbital_list(1,ms)+j2-1))) then
+
+                    ss = pspw_hfx_localize_switchr(
+     >                   int_mb(orbital_list(1,ms)+i2-1),
+     >                   int_mb(orbital_list(1,ms)+j2-1))
+
+                    if (localize_on.and.has_smallgrid) then
+                       call D3dBs_rc_pfft3f_queueout_center(2,
+     >                                              real_mb(dn(1)))
+                       eh = dble(icoulomb_screened_small_s_e(
+     >                                                real_mb(dn(1))))
+                       call coulomb_screened_small_s_v(real_mb(dn(1)),
+     >                                                 real_mb(vij(1)))
+                    else
+                       call D3dBs_rc_pfft3f_queueout(0,real_mb(dn(1)))
+                       eh = dble(icoulomb_screened_s_e(real_mb(dn(1))))
+                       call coulomb_screened_s_v(real_mb(dn(1)),
+     >                                           real_mb(vij(1)))
+                    end if
+
+*                   **** apply hfx_parameter, double eh for restricted, and calculcate ph ****
+                    eh = eh*hfx_parameter*ss
+                    if (ispin0.eq.1) eh = eh + eh
+                    ph = 2.0d0*eh
+!$OMP MASTER
+                    ehfx = ehfx - eh
+                    phfx = phfx - ph
+                    dbl_mb(ehfx_orb(1,ms)+i2-1) 
+     >               = dbl_mb(ehfx_orb(1,ms)+i2-1) - eh
+!$OMP END MASTER
+                    if (i2.ne.j2) then
+!$OMP MASTER
+                       ehfx = ehfx - eh
+                       phfx = phfx - ph
+                       dbl_mb(ehfx_orb(1,ms)+i2-1) 
+     >                  = dbl_mb(ehfx_orb(1,ms)+i2-1) - eh
+!$OMP END MASTER
+                    end if
+
+                    if (localize_on.and.has_smallgrid) then
+                       call pspw_hfx_localize_center_ovlp(
+     >                          int_mb(orbital_list(1,ms)+i2-1),
+     >                          int_mb(orbital_list(1,ms)+j2-1),center)
+                       call D3dBs_cr_pfft3b_queuein_center(2,center,
+     >                                             real_mb(vij(1)))
+                    else
+                       call D3dBs_cr_pfft3b_queuein(0,real_mb(vij(1)))
+                    end if
+                    
+                 end if
+                 end if
+
+                 k2 = k2 + 1
+                 j2 = j2 + 1
+                 if (j2.gt.i2) then
+                    j2 = 1
+                    i2 = i2 + 1
+                 end if
+              end if
+
+              if ((D3dBs_cr_pfft3_queue_filled()).or.(k2.gt.NN)) then
+
+                 !if (mod(k3,npj).eq.taskid_j) then
+                 if (int_mb(kcompute(1)+k3-1).eq.taskid_j) then
+                 if (pspw_hfx_localize_closeenough(
+     >                   int_mb(orbital_list(1,ms)+i3-1),
+     >                   int_mb(orbital_list(1,ms)+j3-1))) then
+
+                    index1 =(int_mb(orbital_list(1,ms)+i3-1)-1)*n2ft3d+1
+                    index2 =(int_mb(orbital_list(1,ms)+j3-1)-1)*n2ft3d+1
+
+                    ss = pspw_hfx_localize_switchr(
+     >                   int_mb(orbital_list(1,ms)+i3-1),
+     >                   int_mb(orbital_list(1,ms)+j3-1))
+
+                    if (localize_on.and.has_smallgrid) then
+                       call D3dBs_cr_pfft3b_queueout_center(2,
+     >                                              real_mb(vij(1)))
+                    else
+                       call D3dBs_cr_pfft3b_queueout(0,real_mb(vij(1)))
+                    end if
+
+
+*                   **** apply hfx_parameter ****
+                    call D3dBs_r_SMul1(1,real(hfx_parameter*ss),
+     >                                real_mb(vij(1)))
+
+*                   **** generate (Vij)*psi_r ***
+                    call D3dBs_rr_Mul(1,real_mb(vij(1)),
+     >                                 psi_r(index2),
+     >                                 real_mb(tmp1(1)))
+                    call D3dBs_r_Zero_Ends(1,real_mb(tmp1(1)))
+
+*                   **** add -(Vij)*psi_r to Hpsi_r ***
+                    call D3dBs_rr_Sub2(1,real_mb(tmp1(1)),
+     >                                    Hpsi_r(index1))
+
+                    !**** include off diagonal terms ****
+                    if (i3.ne.j3) then
+*                      **** generate (Vij)*psi_r ***
+                       call D3dBs_rr_Mul(1,real_mb(vij(1)),
+     >                                 psi_r(index1),
+     >                                 real_mb(tmp2(1)))
+                       call D3dBs_r_Zero_Ends(1,real_mb(tmp2(1)))
+
+*                      **** add -(Vij)*psi_r to Hpsi_r ***
+                       call D3dBs_rr_Sub2(1,real_mb(tmp2(1)),
+     >                                       Hpsi_r(index2))
+                    end if
+                 end if
+                 end if
+
+                 k3 = k3 + 1
+                 j3 = j3 + 1
+                 if (j3.gt.i3) then
+                    j3 = 1
+                    i3 = i3 + 1
+                 end if
+              end if
+              done = (k1.gt.NN).and.(k2.gt.NN).and.(k3.gt.NN)
+           end do !**** while ****
+           call Parallel_Vector_SumAll(norbs(ms),
+     >                                 dbl_mb(ehfx_orb(1,ms)))
+
+  898      continue
+       end do !**** ms *****
+
+*       ***** free-space coulomb solver ****
+        else
+        k1 = 1
+        do ms=1,ispin0
+        do i=1,norbs(ms)
+!$OMP MASTER
+         dbl_mb(ehfx_orb(1,ms)+i-1) = 0.0d0
+!$OMP END MASTER
+         do j=1,i
+           if (mod(k1,npj).eq.taskid_j) then
+           if (pspw_hfx_localize_closeenough(
+     >                   int_mb(orbital_list(1,ms)+i-1),
+     >                   int_mb(orbital_list(1,ms)+j-1))) then
+
+              index1 = (int_mb(orbital_list(1,ms)+i-1)-1)*n2ft3d + 1
+              index2 = (int_mb(orbital_list(1,ms)+j-1)-1)*n2ft3d + 1
+
+              ss = pspw_hfx_localize_switchr(
+     >             int_mb(orbital_list(1,ms)+i-1),
+     >             int_mb(orbital_list(1,ms)+j-1))
+
+*             **** generate dnij for Vij  ****
+              call D3dBs_rr_Mul(1,psi_r(index2),psi_r(index1),
+     >                           real_mb(dn(1)))
+              call D3dBs_r_SMul1(1,scal2,real_mb(dn(1)))
+              call D3dBs_r_Zero_Ends(1,real_mb(dn(1)))
+   
+              call coulomb2_s_v(real_mb(dn(1)),real_mb(vij(1)))
+              call D3dBs_rr_idot(1,real_mb(dn(1)),real_mb(vij(1)),seh)
+              eh = dble(0.5*seh*dv)
+
+*             **** apply hfx_parameter, double eh for restricted, and calculcate ph ****
+              eh = eh*hfx_parameter*ss
+              call D3dBs_r_SMul1(1,real(hfx_parameter*ss),
+     >                              real_mb(vij(1)))
+              if (ispin0.eq.1) eh = eh + eh
+              ph = 2.0d0*eh
+
+
+!$OMP MASTER
+              ehfx = ehfx - eh
+              phfx = phfx - ph
+              dbl_mb(ehfx_orb(1,ms)+i-1) =dbl_mb(ehfx_orb(1,ms)+i-1)-eh
+!$OMP END MASTER
+
+*             **** generate (Vij)*psi_r ***
+              call D3dBs_rr_Mul(1,real_mb(vij(1)),
+     >                             psi_r(index2),
+     >                             real_mb(tmp1(1)))
+              call D3dBs_r_Zero_Ends(1,real_mb(tmp1(1)))
+
+
+*             **** add -(Vij)*psi_r to Hpsi_r ***
+              call D3dBs_rr_Sub2(1,real_mb(tmp1(1)),Hpsi_r(index1))
+
+              !**** include off diagonal terms ****
+              if (i.ne.j) then
+!$OMP MASTER
+                 ehfx = ehfx - eh
+                 phfx = phfx - ph
+                 dbl_mb(ehfx_orb(1,ms)+i-1) = dbl_mb(ehfx_orb(1,ms)+i-1)
+     >                                      - eh
+!$OMP END MASTER
+*                **** generate (Vij)*psi_r ***
+                 call D3dBs_rr_Mul(1,real_mb(vij(1)),
+     >                           psi_r(index1),
+     >                           real_mb(tmp2(1)))
+                 call D3dBs_r_Zero_Ends(1,real_mb(tmp2(1)))
+
+*                **** add -(Vij)*psi_r to Hpsi_r ***
+                 call D3dBs_rr_Sub2(1,real_mb(tmp2(1)),
+     >                               Hpsi_r(index2))
+              end if
+           end if
+           end if
+           k1 = k1 + 1
+         end do
+        end do
+        call Parallel_Vector_SumAll(norbs(ms),
+     >                        dbl_mb(ehfx_orb(1,ms)))
+        end do
+
+        end if
+
+        value =           BA_pop_stack(kcompute(2))
+        value = value.and.BA_pop_stack(tmp2(2))
+        value = value.and.BA_pop_stack(tmp1(2))
+        value = value.and.BA_pop_stack(vij(2))
+        value = value.and.BA_pop_stack(dn(2))
+        if (.not. value) 
+     >    call errquit('pspw_potential_HFX:popping stack memory',0,
+     &       MA_ERR)
+
+         call Parallel_SumAll(ehfx)
+         call Parallel_SumAll(phfx)
+
+      end if
+
+      return
+      end
+
+
+*     *****************************
+*     *                           *
+*     *    pspw_energy_sHFX_sub   *
+*     *                           *
+*     *****************************
+      subroutine pspw_energy_sHFX_sub(ispin0,psi_r,ehfx_out,phfx_out)
+      implicit none
+      integer ispin0
+      real  psi_r(*)
+      real*8 ehfx_out
+      real*8 phfx_out
+
+#include "bafdecls.fh"
+#include "pspw_hfx.fh"
+#include "errquit.fh"
+
+*     **** local variables ****
+      logical value
+      integer i,j,n1,n2,n3,ms,k1
+      integer dn(2),tmp1(2),index1,index2
+      real    scal1,scal2,dv,seh
+      real*8  eh,ph,ss
+
+*     **** external functions ****
+      real*8   lattice_omega
+      external lattice_omega
+      logical  pspw_hfx_localize_closeenough
+      external pspw_hfx_localize_closeenough
+      real*8   pspw_hfx_localize_switchr
+      external pspw_hfx_localize_switchr
+      real     coulomb_screened_s_e
+      external coulomb_screened_s_e
+
+      
+      if (((norbs(1)+norbs(2)).ne.0).and.(.not.relaxed)) then
+!$OMP MASTER
+        ehfx = 0.0d0
+        phfx = 0.0d0
+!$OMP END MASTER
+
+        call D3dB_nx(1,n1)
+        call D3dB_ny(1,n2)
+        call D3dB_nz(1,n3)
+        !call D3dB_n2ft3d(1,n2ft3d)
+        value = BA_push_get(mt_real,(2*n2ft3d),'dn_hfx',dn(2),dn(1))
+        value = value.and.
+     >          BA_push_get(mt_real,(n2ft3d),'tmp1_hfx',tmp1(2),tmp1(1))
+        if (.not. value) call errquit('out of stack memory',0, MA_ERR)
+        call Parallel_shared_vector_szero(.false.,
+     >                                     2*n2ft3d,real_mb(dn(1)))
+        call Parallel_shared_vector_szero(.true.,
+     >                                    n2ft3d,real_mb(tmp1(1)))
+
+        scal1 = real(1.0d0/dble(n1*n2*n3))
+        scal2 = real(1.0d0/lattice_omega())
+        dv = scal1/scal2
+
+        k1 = 1
+        do ms=1,ispin
+        do i=1,norbs(ms)
+!$OMP MASTER
+         dbl_mb(ehfx_orb(1,ms)+i-1) = 0.0d0
+!$OMP END MASTER
+         do j=1,i
+
+            if (mod(k1,npj).eq.taskid_j) then
+            if (pspw_hfx_localize_closeenough(
+     >                   int_mb(orbital_list(1,ms)+i-1),
+     >                   int_mb(orbital_list(1,ms)+j-1))) then
+
+              index1 = (int_mb(orbital_list(1,ms)+i-1)-1)*n2ft3d + 1
+              index2 = (int_mb(orbital_list(1,ms)+j-1)-1)*n2ft3d + 1
+
+              ss = pspw_hfx_localize_switchr(
+     >             int_mb(orbital_list(1,ms)+i-1),
+     >             int_mb(orbital_list(1,ms)+j-1))
+
+
+*             **** generate dnij ****
+              call D3dBs_rr_Mul(1,psi_r(index1),psi_r(index2),
+     >                         real_mb(dn(1)))
+              call D3dBs_r_SMul1(1,scal2,real_mb(dn(1)))
+              call D3dBs_r_Zero_Ends(1,real_mb(dn(1)))
+
+*             ***** screened coulomb solver ****
+              if (solver_type.eq.1) then
+
+*               **** generate dng ****
+                call D3dBs_r_SMul1(1,scal1,real_mb(dn(1)))
+                call D3dBs_rc_pfft3f(1,0,real_mb(dn(1)))
+                call Packs_c_pack(0,real_mb(dn(1)))
+
+*               **** get Ecoul energy ****
+                eh = dble(coulomb_screened_s_e(real_mb(dn(1))))
+       
+*             ***** free-space coulomb solver ****
+              else
+                 call coulomb2_s_v(real_mb(dn(1)),real_mb(tmp1(1)))
+                 call D3dBs_rr_dot(1,real_mb(dn(1)),
+     >                               real_mb(tmp1(1)),seh)
+                 eh = dble(0.5*seh*dv)
+              end if
+
+*             **** apply hfx_parameter, double eh for restricted, and calculcate ph ****
+              eh = eh*hfx_parameter*ss
+              if (ispin0.eq.1) eh = eh + eh
+              ph = 2.0d0*eh
+
+!$OMP MASTER
+              ehfx = ehfx - eh
+              phfx = phfx - ph
+              dbl_mb(ehfx_orb(1,ms)+i-1) = dbl_mb(ehfx_orb(1,ms)+i-1)-eh
+!$OMP END MASTER
+
+              !**** include off diagonal terms ****
+              if (i.ne.j) then
+!$OMP MASTER
+                 ehfx = ehfx - eh
+                 phfx = phfx - ph
+                 dbl_mb(ehfx_orb(1,ms)+i-1) = dbl_mb(ehfx_orb(1,ms)+i-1)
+     >                                      - eh
+!$OMP END MASTER
+              end if
+
+            end if
+            end if
+            k1 = k1 + 1
+
+         end do
+        end do
+        call D1dB_Vector_SumAll(norbs(ms),dbl_mb(ehfx_orb(1,ms)))
+        end do
+
+        value =           BA_pop_stack(tmp1(2))
+        value = value.and.BA_pop_stack(dn(2))
+        if (.not. value) 
+     >     call errquit('pspw_energy_HFX_sub:popping stack memory',0,
+     &       MA_ERR)
+
+        call D1dB_SumAll(ehfx)
+        call D1dB_SumAll(phfx)
+      end if
+      ehfx_out = ehfx
+      phfx_out = phfx
+
+      return
+      end
+
+
+
+
+*     ************************************
+*     *                    	         *
+*     *     pspw_potential_HFX_orb_sub   *
+*     *                                  *
+*     ************************************
+*
+*    Note that orb_r and Horb_r are assumed to be replicated rather than psi_r
+*    orb_r is not replicated in this routine
+*    Horb_r is not reduced in this routine
+*
+      subroutine pspw_potential_sHFX_orb_sub(ms,psi_r,
+     >                                      orb_r,Horb_r)
+      implicit none
+      integer    ms
+      real  psi_r(*)
+      real  orb_r(*)
+      real  Horb_r(*)
+
+#include "bafdecls.fh"
+#include "pspw_hfx.fh"
+#include "errquit.fh"
+
+*     **** local variables ****
+      logical value
+      integer j,n1,n2,n3,q2,p2
+      integer dn(2),vij(2),tmp1(2),tmp2(2),index2
+      real    scal1,scal2,dv,seh
+      real*8  eh,ph
+
+*     **** external functions ****
+      real*8   lattice_omega
+      external lattice_omega
+      real     coulomb_screened_s_e
+      external coulomb_screened_s_e
+
+      if (((norbs(1)+norbs(2)).ne.0).and.relaxed) then
+        call D3dB_nx(1,n1)
+        call D3dB_ny(1,n2)
+        call D3dB_nz(1,n3)
+        !call D3dB_n2ft3d(1,n2ft3d)
+        value = BA_push_get(mt_real,(n2ft3d),'dn_hfx',dn(2),dn(1))
+        value = value.and.
+     >          BA_push_get(mt_real,(n2ft3d),'vij_hfx',vij(2),vij(1))
+        value = value.and.
+     >          BA_push_get(mt_real,(n2ft3d),'tmp1_hfx',tmp1(2),tmp1(1))
+        value = value.and.
+     >          BA_push_get(mt_real,(n2ft3d),'tmp2_hfx',tmp2(2),tmp2(1))
+        if (.not. value) call errquit('out of stack memory',0, MA_ERR)
+        call Parallel_shared_vector_szero(.false.,n2ft3d,
+     >                                    real_mb(dn(1)))
+        call Parallel_shared_vector_szero(.false.,n2ft3d,
+     >                                    real_mb(vij(1)))
+        call Parallel_shared_vector_szero(.false.,n2ft3d,
+     >                                    real_mb(tmp1(1)))
+        call Parallel_shared_vector_szero(.true.,n2ft3d,
+     >                                    real_mb(tmp2(1)))
+
+        scal1 = real(1.0d0/dble(n1*n2*n3))
+        scal2 = real(1.0d0/lattice_omega())
+        dv = scal1/scal2
+
+        do j=1,norbs(ms)
+           call Dneall_ntoqp(int_mb(orbital_list(1,ms)+j-1),q2,p2)
+           index2 = (q2-1)*n2ft3d + 1
+
+           if (p2.eq.taskid_j) then
+*             **** generate dnij for Vij  ****
+              call D3dBs_rr_Mul(1,psi_r(index2),orb_r,real_mb(dn(1)))
+              call D3dBs_r_SMul1(1,scal2,real_mb(dn(1)))
+              call D3dBs_r_Zero_Ends(1,real_mb(dn(1)))
+   
+*             ***** screened coulomb solver ****
+              if (solver_type.eq.1) then
+                call D3dBs_r_SMul1(1,scal1,real_mb(dn(1)))
+                call D3dBs_rc_pfft3f(1,0,real_mb(dn(1)))
+                call Packs_c_pack(0,real_mb(dn(1)))
+
+*               **** get Ecoul energy ****
+                eh = dble(coulomb_screened_s_e(real_mb(dn(1))))
+
+*               **** generate Vcoul ****
+                call coulomb_screened_s_v(real_mb(dn(1)),
+     >                                    real_mb(vij(1)))
+                call Packs_c_unpack(0,real_mb(vij(1)))
+                call D3dBs_cr_pfft3b(1,0,real_mb(vij(1)))
+
+*             ***** free-space coulomb solver ****
+              else
+                 call coulomb2_s_v(real_mb(dn(1)),real_mb(vij(1)))
+                 call D3dBs_rr_dot(1,real_mb(dn(1)),
+     >                               real_mb(vij(1)),seh)
+                 eh = dble(0.5*seh*dv)
+              end if
+
+*             **** apply hfx_parameter, double eh for restricted, and calculcate ph ****
+              eh = eh*hfx_parameter
+              call D3dBs_r_SMul1(1,hfx_parameter,real_mb(vij(1)))
+              if (ispin.eq.1) eh = eh + eh
+              ph = 2.0d0*eh
+
+
+*             **** generate (Vij)*psi_r ***
+              call D3dBs_rr_Mul(1,real_mb(vij(1)),
+     >                           psi_r(index2),
+     >                           real_mb(tmp1(1)))
+              call D3dBs_r_Zero_Ends(1,real_mb(tmp1(1)))
+
+*             **** add -(Vij)*psi_r to Hpsi_r ***
+              call D3dBs_rr_Sub2(1,real_mb(tmp1(1)),Horb_r)
+           end if
+        end do
+        value =           BA_pop_stack(tmp2(2))
+        value = value.and.BA_pop_stack(tmp1(2))
+        value = value.and.BA_pop_stack(vij(2))
+        value = value.and.BA_pop_stack(dn(2))
+        if (.not. value) 
+     >  call errquit('pspw_potential_sHFX_orb_sub:popping stack memory',
+     >               0,MA_ERR)
+
+c        **** eh and ph not used yet ****
+c        call D1dB_SumAll(eh)
+c        call D1dB_SumAll(ph)
+      end if
+      return
+      end
+
+
+
+*     ***********************************
+*     *                    	        *
+*     *    pspw_potential_HFX_sub2      *
+*     *                                 *
+*     ***********************************
+*
+*   This routine is a kernel for computing exact exchange.
+*
+*    for i=istart:iend
+*    for j=jstart:jend
+*       dnij(*) = psi_r(*,j) .* psi_r(*,i)
+*       Vij(*)  = Coulomb operator(dnij(*))
+*       Hpsi_r(*,i) = Vij(*) .* psi_r(*,j)
+*       Hpsi_r(*,j) = Vij(*) .* psi_r(*,i)
+*       ehfx += 0.5*<psi_r(*,i)|Hpsi(*,i)> 
+*             + 0.5*<psi_r(*,j)|Hpsi(*,j)>
+*
+*   Entry - solver_type: if solver_type==1 then periodic solver, else aperiodic solver
+*           istart,iend: indexes
+*           jstart,jend: indexes
+*           imodn,imodtask: used to define which (i,j) combinations are computed.
+*           n2ft3d: size of realspace grid
+*           psi_r: wavenfucntions in realspace.
+*           ehfx: running sum of exchange energy, not initialized in this routine
+*
+*   Exit - Hpsi_r: wavefunction gradients in realspace.
+*          ehfx: running sum of exchange energy.
+
+      subroutine pspw_potential_sHFX_sub2(solver_type,
+     >                                   istart,iend,
+     >                                   jstart,jend,
+     >                                   imodn,imodtask,
+     >                                   n2ft3d,psi_r,Hpsi_r,
+     >                                   ehfx)
+      implicit none
+      integer solver_type
+      integer istart,iend,jstart,jend
+      integer imodn,imodtask
+      integer n2ft3d
+      real  psi_r(n2ft3d,*)
+      real  Hpsi_r(n2ft3d,*)
+      real*8  ehfx
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+      integer taskid_j
+
+*     **** local variables ****
+      logical value,done,special
+      integer n1,n2,n3
+      integer dn(2),vij(2),tmp1(2)
+      integer i1,j1,k1,NN
+      integer i2,j2,k2
+      integer i3,j3,k3
+      real  scal1,scal2,dv,seh
+      real*8  eh,ph
+
+*     **** external functions ****
+      real*8   lattice_omega
+      external lattice_omega
+      logical  D3dBs_rc_pfft3_queue_filled,D3dBs_cr_pfft3_queue_filled
+      external D3dBs_rc_pfft3_queue_filled,D3dBs_cr_pfft3_queue_filled
+      real     icoulomb_screened_s_e
+      external icoulomb_screened_s_e
+
+      call Parallel2d_taskid_j(taskid_j)
+
+      special = ((istart.eq.jstart).and.(iend.eq.jend))
+
+      call D3dB_nx(1,n1)
+      call D3dB_ny(1,n2)
+      call D3dB_nz(1,n3)
+      value = BA_push_get(mt_real,(n2ft3d),'dn_hfx',dn(2),dn(1))
+      value = value.and.
+     >        BA_push_get(mt_real,(n2ft3d),'vij_hfx',vij(2),vij(1))
+      value = value.and.
+     >        BA_push_get(mt_real,(n2ft3d),'tmp1_hfx',tmp1(2),tmp1(1))
+      if (.not. value) 
+     >   call errquit('pspw_potential_sHFX_sub:out of stack',0,MA_ERR)
+      call Parallel_shared_vector_szero(.false.,
+     >                                  n2ft3d,real_mb(dn(1)))
+      call Parallel_shared_vector_szero(.false.,
+     >                                  n2ft3d,real_mb(vij(1)))
+      call Parallel_shared_vector_szero(.true., 
+     >                                  n2ft3d,real_mb(tmp1(1)))
+
+      scal1 = real(1.0d0/dble(n1*n2*n3))
+      scal2 = real(1.0d0/lattice_omega())
+      dv = scal1/scal2
+
+*     *** special if i and j span the same indexes ***
+      if (special) then
+         NN = (iend-istart+1)*(jend-jstart+2)/2
+      else
+         NN = (iend-istart+1)*(jend-jstart+1)
+      end if
+
+*     ***** screened coulomb solver ****
+      if (solver_type.eq.1) then
+        i1 = istart
+        j1 = jstart
+        k1 = 1
+
+        i2 = istart
+        j2 = jstart
+        k2 = 1
+
+        i3 = istart
+        j3 = jstart
+        k3 = 1
+        done = .false.
+        do while (.not.done)
+
+*          *** pipeline step 1 ***
+           if (k1.le.NN) then
+
+              if (mod(k1,imodn).eq.imodtask) then
+
+*                **** generate dnij for Vij  ****
+                 call D3dBs_rr_Mul(1,psi_r(1,j1),
+     >                              psi_r(1,i1),real_mb(dn(1)))
+                 call D3dBs_r_SMul1(1,scal2*scal1,real_mb(dn(1)))
+                 call D3dBs_r_Zero_Ends(1,real_mb(dn(1)))
+                 call D3dBs_rc_pfft3f_queuein(0,real_mb(dn(1)))
+
+              end if
+
+              k1 = k1 + 1
+              j1 = j1 + 1
+              if (special) then
+                 if (j1.gt.i1) then
+                    j1 = jstart
+                    i1 = i1 + 1
+                 end if
+              else
+                 if (j1.gt.jend) then
+                    j1 = jstart
+                    i1 = i1 + 1
+                 end if
+              end if
+           end if
+
+*          *** pipeline step 2 ***
+           if (     ((D3dBs_rc_pfft3_queue_filled()).or.(k1.gt.NN))
+     >         .and.(k2.le.NN)) then
+
+              if (mod(k2,imodn).eq.imodtask) then
+                 call D3dBs_rc_pfft3f_queueout(0,real_mb(dn(1)))
+
+*                **** generate Vcoul ****
+                 eh = dble(icoulomb_screened_s_e(real_mb(dn(1))))
+                 call coulomb_screened_s_v(real_mb(dn(1)),
+     >                                     real_mb(vij(1)))
+
+
+*                **** calculcate ph ****
+!OMP MASTER
+                 ehfx = ehfx - eh
+!OMP END MASTER
+
+*                **** include transpose ***
+                 if ((i2.ne.j2).or.(.not.special)) then
+!OMP MASTER
+                    ehfx = ehfx - eh
+!OMP END MASTER
+                 end if
+
+                 call D3dBs_cr_pfft3b_queuein(0,real_mb(vij(1)))
+              end if
+
+              k2 = k2 + 1
+              j2 = j2 + 1
+              if (special) then
+                 if (j2.gt.i2) then
+                    j2 = jstart
+                    i2 = i2 + 1
+                 end if
+              else
+                 if (j2.gt.jend) then
+                    j2 = jstart
+                    i2 = i2 + 1
+                 end if
+              end if
+
+           end if
+
+*          *** pipeline step 3 ***
+           if ((D3dBs_cr_pfft3_queue_filled()).or.(k2.gt.NN)) then
+
+              if (mod(k3,imodn).eq.imodtask) then
+                 call D3dBs_cr_pfft3b_queueout(0,real_mb(vij(1)))
+
+*                **** generate (Vij)*psi_r ***
+                 call D3dBs_rr_Mul(1,real_mb(vij(1)),
+     >                              psi_r(1,j3),
+     >                              real_mb(tmp1(1)))
+                 call D3dBs_r_Zero_Ends(1,real_mb(tmp1(1)))
+
+*                **** add -(Vij)*psi_r to Hpsi_r ***
+                 call D3dBs_rr_Sub2(1,real_mb(tmp1(1)),Hpsi_r(1,i3))
+
+                 !**** include transpose ****
+                 if ((i3.ne.j3).or.(.not.special)) then
+
+*                   **** generate (Vij)*psi_r ***
+                    call D3dBs_rr_Mul(1,real_mb(vij(1)),
+     >                              psi_r(1,i3),
+     >                              real_mb(tmp1(1)))
+                    call D3dBs_r_Zero_Ends(1,real_mb(tmp1(1)))
+
+*                   **** add -(Vij)*psi_r to Hpsi_r ***
+                    call D3dBs_rr_Sub2(1,real_mb(tmp1(1)),
+     >                                Hpsi_r(1,j3))
+                 end if
+              endif
+
+              k3 = k3 + 1
+              j3 = j3 + 1
+              if (special) then
+                 if (j3.gt.i3) then
+                    j3 = jstart
+                    i3 = i3 + 1
+                 end if
+              else
+                 if (j3.gt.jend) then
+                    j3 = jstart
+                    i3 = i3 + 1
+                 end if
+              end if
+                
+           end if
+           done = (k1.gt.NN).and.(k2.gt.NN).and.(k3.gt.NN)
+        end do !**** while ****
+       
+
+*     ***** free-space coulomb solver -- not pipelined ****
+      else
+         k1 = 1
+         i1 = istart
+         j1 = jstart
+         done = .false.
+         do while (.not.done)
+
+            if (mod(k1,imodn).eq.imodtask) then
+
+*              **** generate dnij for Vij  ****
+               call D3dBs_rr_Mul(1,psi_r(1,j1),psi_r(1,i1),
+     >                          real_mb(dn(1)))
+               call D3dBs_r_SMul1(1,scal2,real_mb(dn(1)))
+               call D3dBs_r_Zero_Ends(1,real_mb(dn(1)))
+   
+               call coulomb2_s_v(real_mb(dn(1)),real_mb(vij(1)))
+               call D3dBs_rr_idot(1,real_mb(dn(1)),
+     >                              real_mb(vij(1)),seh)
+               eh = dble(0.5*seh*dv)
+
+*              **** calculcate ph ****
+!OMP MASTER
+               ehfx = ehfx - eh
+!OMP END MASTER
+
+*              **** generate (Vij)*psi_r ***
+               call D3dBs_rr_Mul(1,real_mb(vij(1)),
+     >                            psi_r(1,j1),
+     >                            real_mb(tmp1(1)))
+               call D3dBs_r_Zero_Ends(1,real_mb(tmp1(1)))
+
+*              **** add -(Vij)*psi_r to Hpsi_r ***
+               call D3dBs_rr_Sub2(1,real_mb(tmp1(1)),Hpsi_r(1,i1))
+ 
+               !**** include transpose terms ****
+               if ((i1.ne.j1).or.(.not.special)) then
+!OMP MASTER
+                  ehfx = ehfx - eh
+!OMP END MASTER
+ 
+*                 **** generate (Vij)*psi_r ***
+                  call D3dBs_rr_Mul(1,real_mb(vij(1)),
+     >                            psi_r(1,i1),
+     >                            real_mb(tmp1(1)))
+                  call D3dBs_r_Zero_Ends(1,real_mb(tmp1(1)))
+ 
+*                 **** add -(Vij)*psi_r to Hpsi_r ***
+                  call D3dBs_rr_Sub2(1,real_mb(tmp1(1)),
+     >                                Hpsi_r(1,j1))
+               end if
+
+            end if
+            
+            k1 = k1 + 1
+            j1 = j1 + 1
+            if (special) then
+               if (j1.gt.i1) then
+                  j1 = jstart
+                  i1 = i1 + 1
+               end if
+            else
+               if (j1.gt.jend) then
+                  j1 = jstart
+                  i1 = i1 + 1
+               end if
+            end if
+            done = (k1.gt.NN)
+         end do
+
+      end if
+
+      !**** deallocate memory ****
+      value =           BA_pop_stack(tmp1(2))
+      value = value.and.BA_pop_stack(vij(2))
+      value = value.and.BA_pop_stack(dn(2))
+      if (.not. value) call errquit(
+     >   'pspw_potential_sHFX_sub2:popping stack memory',0,MA_ERR)
+
+      return
+      end
+
+
+
+*     *******************************************
+*     *                    	                *
+*     *     pspw_potential_sHFX_orb_replicated   *
+*     *                                         *
+*     *******************************************
+      subroutine pspw_potential_sHFX_orb_replicated(ms,psi_r,
+     >                                  orb_r,Horb_r)
+      implicit none
+      integer    ms
+      real*8     psi_r(*)
+      real*8     orb_r(*)
+      real*8     Horb_r(*)
+
+#include "bafdecls.fh"
+#include "pspw_hfx.fh"
+#include "errquit.fh"
+
+
+      call nwpw_timing_start(33)
+      if ((norbs(ms).ne.0).and.relaxed) then
+         if (replicated) then
+            call Parallel_shared_vector_scopy(.true.,n2ft3d,
+     >                                  real_mb(Hpsi_r_replicated(1)))
+            call pspw_potential_HFX_orb_sub(ms,psi_r,orb_r,
+     >                                  real_mb(Hpsi_r_replicated(1)))
+            call D1dBs_Vector_SumAll(n2ft3d,
+     >                               real_mb(Hpsi_r_replicated(1)))
+            call SAXPY_OMP(n2ft3d,1.0d0,real_mb(Hpsi_r_replicated(1)),1,
+     >                 Horb_r,1)
+
+         else
+            call pspw_potential_sHFX_orb_sub(ms,psi_r,orb_r,Horb_r)
+         end if
+
+      end if
+      call nwpw_timing_end(33)
+      return
+      end
+
+
+
+
+
+
+*    ***** routines below used for pspw_et calculations ****
+
+
+*     *************************
+*     *                       *
+*     *    pspw_energy_sHFX2  *
+*     *                       *
+*     *************************
+      subroutine pspw_energy_sHFX2(ispin0,psi1_r,psi2_r,
+     >                            ehfx_out,phfx_out)
+      implicit none
+      integer ispin0
+      real   psi1_r(*),psi2_r(*)
+      real*8 ehfx_out
+      real*8 phfx_out
+
+#include "bafdecls.fh"
+#include "pspw_hfx.fh"
+#include "errquit.fh"
+
+      integer q,n,indx1,indx2
+
+      call nwpw_timing_start(33)
+
+c     **** calculate HFX energy  ****
+      if ((norbs(1)+norbs(2)).ne.0) then
+
+         if (replicated) then
+            call Parallel_shared_vector_szero(.false.,nrsize,
+     >                                 real_mb(psi_r_replicated(1)))
+            call Parallel_shared_vector_szero(.true.,nrsize,
+     >                                 real_mb(Hpsi_r_replicated(1)))
+            do q=1,neqall
+               call Dneall_qton(q,n)
+               indx1 = (q-1)*n2ft3d + 1
+               indx2 = psi_r_replicated(1)+(n-1)*n2ft3d
+               call Parallel_shared_vector_scopy(.false.,n2ft3d,
+     >                                psi1_r(indx1),real_mb(indx2))
+
+               indx2 = Hpsi_r_replicated(1)+(n-1)*n2ft3d
+               call Parallel_shared_vector_scopy(.true.,n2ft3d,
+     >                            psi2_r(indx1),real_mb(indx2))
+            end do
+            call D1dBs_Vector_SumAll(nrsize,
+     >                               real_mb(psi_r_replicated(1)))
+            call D1dBs_Vector_SumAll(nrsize,
+     >                              real_mb(Hpsi_r_replicated(1)))
+            call pspw_energy_sHFX2_sub(ispin0,
+     >                               real_mb(psi_r_replicated(1)),
+     >                               real_mb(Hpsi_r_replicated(1)),
+     >                               ehfx_out,phfx_out)
+
+         else
+            call pspw_energy_sHFX2_sub(ispin0,psi1_r,psi2_r,
+     >                                ehfx_out,phfx_out)
+         end if
+
+c     **** nothing to do ****
+      else
+         ehfx_out = ehfx
+         phfx_out = phfx
+      end if
+      call nwpw_timing_end(33)
+
+      return
+      end
+
+
+
+*     *****************************
+*     *                           *
+*     *    pspw_energy_sHFX2_sub  *
+*     *                           *
+*     *****************************
+      subroutine pspw_energy_sHFX2_sub(ispin0,psi1_r,psi2_r,
+     >                               ehfx_out,phfx_out)
+      implicit none
+      integer ispin0
+      real   psi1_r(*)
+      real   psi2_r(*)
+      real*8 ehfx_out
+      real*8 phfx_out
+
+#include "bafdecls.fh"
+#include "pspw_hfx.fh"
+#include "errquit.fh"
+
+*     **** local variables ****
+      logical value
+      integer i,j,n1,n2,n3,ms,k1
+      integer dn(2),tmp1(2),index1,index2
+      real    scal1,scal2,dv,seh
+      real*8  eh,ph
+
+*     **** external functions ****
+      real*8   lattice_omega,coulomb_screened_s_e
+      external lattice_omega,coulomb_screened_s_e
+
+      integer taskid
+
+      call Parallel_taskid(taskid)
+
+      
+      if ((norbs(1)+norbs(2)).ne.0) then
+!OMP MASTER
+        ehfx = 0.0d0
+        phfx = 0.0d0
+!OMP END MASTER
+
+        call D3dB_nx(1,n1)
+        call D3dB_ny(1,n2)
+        call D3dB_nz(1,n3)
+        !call D3dB_n2ft3d(1,n2ft3d)
+        value = BA_push_get(mt_real,(2*n2ft3d),'dn_hfx',dn(2),dn(1))
+        value = value.and.
+     >          BA_push_get(mt_real,(n2ft3d),'tmp1_hfx',tmp1(2),tmp1(1))
+        if (.not. value) call errquit('out of stack memory',0, MA_ERR)
+        call Parallel_shared_vector_szero(.false.,
+     >                                    2*n2ft3d,real_mb(dn(1)),1)
+        call Parallel_shared_vector_szero(.true.,
+     >                                    n2ft3d,real_mb(tmp1(1)),1)
+
+        scal1 = real(1.0d0/dble(n1*n2*n3))
+        scal2 = real(1.0d0/lattice_omega())
+        dv = scal1/scal2
+
+        k1 = 1
+        do ms=1,ispin
+        do i=1,norbs(ms)
+!OMP MASTER
+         dbl_mb(ehfx_orb(1,ms)+i-1) = 0.0d0
+!OMP END MASTER
+         do j=1,i
+
+            if (mod(k1,npj).eq.taskid_j) then
+              index1 = (int_mb(orbital_list(1,ms)+i-1)-1)*n2ft3d + 1
+              index2 = (int_mb(orbital_list(1,ms)+j-1)-1)*n2ft3d + 1
+
+*             **** generate dnij ****
+              call D3dBs_rr_Mul(1,psi1_r(index1),psi2_r(index2),
+     >                         real_mb(dn(1)))
+              call D3dBs_r_SMul1(1,scal2,real_mb(dn(1)))
+              call D3dBs_r_Zero_Ends(1,real_mb(dn(1)))
+
+*             **** generate  dnji****
+              call D3dBs_rr_Mul(1,psi1_r(index2),psi2_r(index1),
+     >                         real_mb(dn(1)+n2ft3d))
+              call D3dBs_r_SMul1(1,scal2,real_mb(dn(1)+n2ft3d))
+              call D3dBs_r_Zero_Ends(1,real_mb(dn(1)+n2ft3d))
+
+*             ***** screened coulomb solver ****
+              if (solver_type.eq.1) then
+
+*               **** generate dng ****
+                call D3dBs_r_SMul1(1,scal1,real_mb(dn(1)))
+                call D3dBs_rc_pfft3f(1,0,real_mb(dn(1)))
+                call Packs_c_pack(0,real_mb(dn(1)))
+
+                call D3dB_r_SMul1(1,scal1,real_mb(dn(1)+n2ft3d))
+                call D3dB_rc_pfft3f(1,0,real_mb(dn(1)+n2ft3d))
+                call Packs_c_pack(0,real_mb(dn(1)+n2ft3d))
+
+*               **** get Ecoul energy ****
+                call coulomb_screened_s_v(real_mb(dn(1)),
+     >                                    real_mb(tmp1(1)))
+                call Packs_cc_dot(0,real_mb(dn(1)+n2ft3d),
+     >                              real_mb(tmp1(1)),seh)
+                eh = dble(0.5*seh*lattice_omega())
+       
+*             ***** free-space coulomb solver ****
+              else
+                 call coulomb2_s_v(real_mb(dn(1)),real_mb(tmp1(1)))
+                 call D3dBs_rr_dot(1,real_mb(dn(1)+n2ft3d),
+     >                            real_mb(tmp1(1)),seh)
+                 eh = dble(0.5*seh*dv)
+
+                 !if (taskid.eq.0) write(*,*) " - ms,i,j,ehfx=",ms,i,j,eh
+
+              end if
+
+*             **** apply hfx_parameter, double eh for restricted, and calculcate ph ****
+              eh = eh*hfx_parameter
+              if (ispin0.eq.1) eh = eh + eh
+              ph = 2.0d0*eh
+
+!OMP MASTER
+              ehfx = ehfx - eh
+              phfx = phfx - ph
+              dbl_mb(ehfx_orb(1,ms)+i-1) = dbl_mb(ehfx_orb(1,ms)+i-1)-eh
+!OMP END MASTER
+
+              !**** include off diagonal terms ****
+              if (i.ne.j) then
+!OMP MASTER
+                 ehfx = ehfx - eh
+                 phfx = phfx - ph
+                 dbl_mb(ehfx_orb(1,ms)+i-1) = dbl_mb(ehfx_orb(1,ms)+i-1)
+     >                                      - eh
+!OMP END MASTER
+              end if
+
+            end if
+            k1 = k1 + 1
+
+         end do
+        end do
+        call D1dB_Vector_SumAll(norbs(ms),dbl_mb(ehfx_orb(1,ms)))
+        end do
+
+        value =           BA_pop_stack(tmp1(2))
+        value = value.and.BA_pop_stack(dn(2))
+        if (.not. value) 
+     >     call errquit('pspw_energy_sHFX2_sub:popping stack memory',0,
+     >       MA_ERR)
+
+        call D1dB_SumAll(ehfx)
+        call D1dB_SumAll(phfx)
+      end if
+      ehfx_out = ehfx
+      phfx_out = phfx
+
+      return
+      end
+
+
+
+
diff --git a/src/nwpw/pspw/lib/psi/GNUmakefile b/src/nwpw/pspw/lib/psi/GNUmakefile
index 5ecb62a37d1..2262a51a751 100644
--- a/src/nwpw/pspw/lib/psi/GNUmakefile
+++ b/src/nwpw/pspw/lib/psi/GNUmakefile
@@ -22,6 +22,7 @@
 		psi_history.o \
 		psi_write_filename.o \
 		psi_read_filename.o \
+		polarizability.o \
 		berry_phase_pol.o \
 		rho_symmetrizer.o
 
@@ -30,7 +31,7 @@
 
       LIBRARY = libpspw.a
 
-    USES_BLAS = psi.F geodesic.F geodesic2.F Grassman.F dipole.F psi_history.F skew.F geodesic1.F berry_phase_pol.F psi_dmatrix.F rho_symmetrizer.F dipole.F dipole_efield.F
+    USES_BLAS = psi.F geodesic.F geodesic2.F Grassman.F dipole.F psi_history.F skew.F geodesic1.F berry_phase_pol.F psi_dmatrix.F rho_symmetrizer.F polarizability.F dipole.F dipole_efield.F
 
   LIB_DEFINES = 
 
diff --git a/src/nwpw/pspw/lib/psi/Grassman.F b/src/nwpw/pspw/lib/psi/Grassman.F
index e0dd206eab7..c54a3eae1a4 100644
--- a/src/nwpw/pspw/lib/psi/Grassman.F
+++ b/src/nwpw/pspw/lib/psi/Grassman.F
@@ -843,15 +843,18 @@ subroutine Grsm_ggm_dot2(nfft3d,m,n,A,B,MM)
       real*8 sum
 
       call Parallel_np(np)
-      call dcopy(m*m,0.0d0,0,MM,1)
+      call Parallel_shared_vector_zero(.true.,m*m,MM)
       do k=1,n
       do j=1,n
 c       call D3dB_cc_idot(1,A(1,j),B(1,k),sum)
        call Pack_cc_idot(1,A(1,j),B(1,k),sum) 
+!$OMP MASTER
        MM(j,k) = sum
+!$OMP END MASTER
       end do
       end do
-      if (np.gt.1) call D3dB_Vector_Sumall(m*m,MM)
+!$OMP BARRIER
+      if (np.gt.1) call D3dB_Vector_SumAll(m*m,MM)
 
       return
       end
diff --git a/src/nwpw/pspw/lib/psi/berry_phase_pol.F b/src/nwpw/pspw/lib/psi/berry_phase_pol.F
index 5380eae4b73..e6ffdb6cb9a 100644
--- a/src/nwpw/pspw/lib/psi/berry_phase_pol.F
+++ b/src/nwpw/pspw/lib/psi/berry_phase_pol.F
@@ -1,48 +1,77 @@
 *
 * $Id$
 *
+*     ******************************
+*     *                            *
+*     *       berry_phase_pol      *
+*     *                            *
+*     ******************************
+
+*** Early version of periodic dipole written by Patrick Nichols                                               ***
+*** This routine has been replace by Calculate_Resta_Dipole, but keeping around as a reference implementation ***
+*** this routine only works for cubic unit cells                                                              ***
+
 cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
 c  Polarization calculated through Berry's Phase Approach
 c  This is really simple since we have the Silvestrelli Overlap
 c  Matrix routine from pspw_wannier. 
 ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
-      subroutine berry_phase_pol(psi,psir)
+
+      subroutine berry_phase_pol(ispin,ne,neq,npack1,nfft3d,
+     >                           psi,psi_r,tsi_r)
       implicit none
-      integer psi(2),psir(2)
+      integer ispin,ne(2),neq(2),npack1,nfft3d
+      complex*16 psi(npack1,*)
+      real*8     psi_r(2*nfft3d,*)
+      real*8     tsi_r(2*nfft3d,*)
+
 #include "bafdecls.fh"
 #include "errquit.fh"
 #include "util.fh"
-      integer i,npack1,nfft3d,n2fft,nesq,idir,ms,ispin,ne(2)
-      integer pivs(2),smat(2),nemax,info,n,ik,j
+#include "stdio.fh"
+
+*     **** local variables ****
+      integer MASTER,taskid
+      parameter (MASTER=0)
+
+      integer i,nesq,idir,ms,n
+      integer pivs(2),smat(2),nemax,info,ik,j
       real*8 pol(3,3),tx,ty,tz,ex,ey,ez,dx,dy,dz,tmp
       real*8 gs,g(3),dv
       complex*16 det
-      logical val
+      logical val,oprint
+
 ccccc external ccccccccccccccccccccccccccc
       integer ion_katm,ion_nion
-      real*8 ion_rion,psp_zv,lattice_unitg,lattice_omega
       external ion_katm,ion_nion
+      real*8 ion_rion,psp_zv,lattice_unitg,lattice_omega
       external ion_rion,psp_zv,lattice_unitg,lattice_omega
+      logical  control_print
+      external control_print
 cccccccccccccccccccccccccccccccccccccccccc
-c      VAL=BA_set_auto_verify(.TRUE.)
+c      val=BA_set_auto_verify(.true.)
 ccccccccccccccccccccccccccccccccccccccccccc
-      call Pack_npack(1,npack1)
-      call D3db_nfft3d(1,nfft3d)
-      call psi_get_ne(ispin,ne)
-      n2fft=nfft3d*2
-      nesq=ne(1)*ne(1)*2
-      val=BA_push_get(mt_int,ne(1),'pivs',pivs(2),pivs(1))
-      val=val.and.BA_push_get(mt_dcpl,nesq,'smat',smat(2),smat(1))
-      if (.not.val) then
-        call errquit("berry_phase_pol: stack depleted",0,0)
-      end if
-      nemax = ne(1)+ne(2)
-      do n=1,nemax
-         call Pack_c_Copy(1,dcpl_mb(psi(1)+(n-1)*npack1),
-     >                       dbl_mb(psir(1)+(n-1)*n2fft))
+
+      call Parallel_taskid(taskid)
+      oprint = (taskid.eq.MASTER).and.control_print(print_medium)
+
+      nesq = 2*ne(1)*ne(1)
+      val  = BA_push_get(mt_int,ne(1),'pivs',pivs(2),pivs(1))
+      val  = val.and.BA_push_get(mt_dcpl,nesq,'smat',smat(2),smat(1))
+      if (.not.val) 
+     >   call errquit("berry_phase_pol:stack depleted",0,MA_ERR)
+
+*     *******************;
+*     **** get psi_r ****
+*     *******************
+!$OMP DO private(n)
+      do n=1,neq(1)+neq(2)
+         call Pack_c_Copy0(1,psi(1,n),psi_r(1,n))
       end do
-      call Grsm_gh_fftb(nfft3d,nemax,dbl_mb(psir(1)))
-      call Grsm_h_Zero_Ends(nfft3d,nemax,dbl_mb(psir(1)))
+!$OMP END DO
+      call Grsm_gh_fftb(nfft3d,neq(1)+neq(2),psi_r)
+
+
       do idir=1,3
          det=dcmplx(1.0d0,0.0d0)
          g(1)=lattice_unitg(1,idir)
@@ -54,11 +83,14 @@ subroutine berry_phase_pol(psi,psir)
          end if
          gs=1.d0/gs
          do ms=1,ispin
-            call silvestrelli_overlap(g,ne(ms),
-     &          dbl_mb( psir(1)+(ms-1)*n2fft*ne(1) ),
-     &          dcpl_mb(smat(1)))
-            call zgetrf(ne(ms),ne(ms),dcpl_mb(smat(1)),
-     &         ne(ms),int_mb(pivs(1)),info)
+            call silvestrelli_overlap(g,ms,ne,neq,
+     >          psi_r(1,1+(ms-1)*neq(1)),
+     >          tsi_r,
+     >          dcpl_mb(smat(1)))
+
+            call ZGETRF(ne(ms),ne(ms),dcpl_mb(smat(1)),
+     >                  ne(ms),int_mb(pivs(1)),info)
+
             if (info.ne.0) then
               call errquit("berry_phase_pol:failed",0,0)
             end if
@@ -74,6 +106,7 @@ subroutine berry_phase_pol(psi,psir)
          pol(2,idir)= tmp*g(2)*gs
          pol(3,idir)= tmp*g(3)*gs 
       end do
+
       dx=0.0d0
       dy=0.0d0
       dz=0.0d0
@@ -94,31 +127,32 @@ subroutine berry_phase_pol(psi,psir)
       tx=dx-ex
       ty=dy-ey
       tz=dz-ez
-c      if (nodeid.eq.MASTER) then
-      write(6,*)"--------------------------------"
-      write(6,*)"Berry Phase Results for the"
-      write(6,*)"Components of the Polarization Tensor"
-      write(6,1000)pol(1,1),pol(2,1),pol(3,1) 
-      write(6,1000)pol(1,2),pol(2,2),pol(3,2) 
-      write(6,1000)pol(1,3),pol(2,3),pol(3,3) 
-      write(6,*)"--------------------------------"
-      write(6,*)"Electronic DelP = P Omega in"
-      write(6,*)"Cartesian Cooridinates"
-      write(6,*)"--------------------------------"
-      write(6,*)"Nuclear"
-      write(6,1000)dx,dy,dz
-      tmp=dsqrt(dx*dx+dy*dy+dz*dz)
-      write(6,1010)tmp
-      write(6,*)"Electronic"
-      write(6,1000)ex,ey,ez
-      tmp=dsqrt(ex*ex+ey*ey+ez*ez)
-      write(6,1010)tmp
-      write(6,*)"Total"
-      write(6,1000)tx,ty,tz
-      tmp=dsqrt(tx*tx+ty*ty+tz*tz)
-      write(6,1010)tmp
-      call flush(6)
-c      end if
+      if (oprint) then
+         write(luout,*)"--------------------------------"
+         write(luout,*)"Berry Phase Results for the"
+         write(luout,*)"Components of the Polarization Tensor"
+         write(luout,1000)pol(1,1),pol(2,1),pol(3,1) 
+         write(luout,1000)pol(1,2),pol(2,2),pol(3,2) 
+         write(luout,1000)pol(1,3),pol(2,3),pol(3,3) 
+         write(luout,*)"--------------------------------"
+         write(luout,*)"Electronic DelP = P Omega in"
+         write(luout,*)"Cartesian Cooridinates"
+         write(luout,*)"--------------------------------"
+         write(luout,*)"Nuclear"
+         write(luout,1000)dx,dy,dz
+         tmp=dsqrt(dx*dx+dy*dy+dz*dz)
+         write(luout,1010)tmp
+         write(luout,*)"Electronic"
+         write(luout,1000)ex,ey,ez
+         tmp=dsqrt(ex*ex+ey*ey+ez*ez)
+         write(luout,1010)tmp
+         write(luout,*)"Total"
+         write(luout,1000)tx,ty,tz
+         tmp=dsqrt(tx*tx+ty*ty+tz*tz)
+         write(luout,1010)tmp
+         call flush(luout)
+      end if
+
       val=BA_pop_stack(smat(2))
       val=val.and.BA_pop_stack(pivs(2))
       if (.not.val) then
diff --git a/src/nwpw/pspw/lib/psi/geodesic.F b/src/nwpw/pspw/lib/psi/geodesic.F
index c06337bb1fc..5691513941e 100644
--- a/src/nwpw/pspw/lib/psi/geodesic.F
+++ b/src/nwpw/pspw/lib/psi/geodesic.F
@@ -66,9 +66,9 @@ subroutine geodesic_init()
 
       subroutine geodesic_finalize()
       implicit none
-#include "errquit.fh"
 
 #include "bafdecls.fh"
+#include "errquit.fh"
 
 *     **** geodesic common block ***
       integer U(2)
@@ -91,6 +91,439 @@ subroutine geodesic_finalize()
       return
       end
 
+*     ***********************************
+*     *					*
+*     *		geodesic_get_U_ptr      *
+*     *					*
+*     ***********************************
+      integer function geodesic_get_U_ptr()
+      implicit none
+
+*     **** geodesic common block ***
+      integer U(2)
+      integer Vt(2)
+      integer S(2)
+      common / geodesic_block / U,Vt,S
+
+      geodesic_get_U_ptr = U(1)
+      return
+      end
+
+
+*     ***********************************
+*     *					*
+*     *	       geodesic_ABC_init        *
+*     *					*
+*     ***********************************
+      subroutine geodesic_ABC_init()
+      implicit none
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** common block ****
+      integer ABC(2)
+      real*8  Ermdr
+      common / geodesic_ABC_block / ABC,Ermdr
+
+*     **** external functions ****
+      logical  Dneall_m_allocate_block
+      external Dneall_m_allocate_block
+
+      if (.not.Dneall_m_allocate_block(0,4,ABC))
+     >   call errquit('geodesic_ABC_init:alloc ABC',0,MA_ERR)
+      return
+      end
+
+*     ***********************************
+*     *					*
+*     *	       geodesic_ABC_finalize    *
+*     *					*
+*     ***********************************
+      subroutine geodesic_ABC_finalize()
+      implicit none
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** ABC common block ****
+      integer ABC(2)
+      real*8  Ermdr
+      common / geodesic_ABC_block / ABC,Ermdr
+
+*     **** external functions ****
+      logical  Dneall_m_free
+      external Dneall_m_free
+
+      if (.not.Dneall_m_free(ABC))
+     >   call errquit('geodesic_ABC_end:deallocate ABC',0,MA_ERR)
+      return
+      end
+
+
+
+*     ***********************************
+*     *					*
+*     *	       geodesic_ABC_start       *
+*     *					*
+*     ***********************************
+      subroutine geodesic_ABC_start(ispin,ne,npack1,Ermdr0,Y,Z,HY,HZ)
+      implicit none
+      integer    ispin,ne(2),npack1
+      real*8     Ermdr0
+      complex*16 Y(*),Z(*),HY(*),HZ(*)
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** ABC common block ****
+      integer ABC(2)
+      real*8  Ermdr
+      common / geodesic_ABC_block / ABC,Ermdr
+
+*     **** geodesic common block ***
+      integer U(2)
+      integer Vt(2)
+      integer S(2)
+      common / geodesic_block / U,Vt,S
+
+*     **** local variables ****
+      integer ms,ishift,A,Bdag,C,tmp1(2)
+
+*     **** external functions ****
+      logical  Dneall_m_push_get,Dneall_m_pop_stack
+      external Dneall_m_push_get,Dneall_m_pop_stack
+      integer  psi_ne
+      external psi_ne
+      real*8   Dneall_m_trace
+      external Dneall_m_trace
+
+      Ermdr = Ermdr0
+
+      call Dneall_m_size(0,ishift)
+      A    = ABC(1)
+      Bdag = ABC(1) +   ishift
+      C    = ABC(1) + 2*ishift
+
+      if (.not.Dneall_m_push_get(0,tmp1))
+     >   call errquit('geodesic_ABC_start:stack',0,MA_ERR)
+
+*     **** Copy Hpsi_k to HY then ****
+*     ****   generate Hpsi using psi_k=U and copy Hpsi_k to HU ****
+      call electron_get_Hpsi_k(HY)
+      call electron_run0(Z)
+      call electron_get_Hpsi_k(HZ)
+
+*     **** generate A=<Y|HY>, Bdag=<U|HY>, C=<U|HU> matrices ****
+      call Dneall_ffm_sym_Multiply(0,Y,HY,npack1,dbl_mb(A))
+      call Dneall_ffm_Multiply(0,Z,HY,npack1,dbl_mb(Bdag))
+      call Dneall_ffm_sym_Multiply(0,Z,HZ,npack1,dbl_mb(C))
+
+*     **** compute V'*A*V ****
+      call Dneall_mmm_Multiply3(0,dbl_mb(A),
+     >                            dbl_mb(Vt(1)),
+     >                            dbl_mb(tmp1(1)))
+      call Dneall_mmm_Multiply(0,dbl_mb(Vt(1)),
+     >                           dbl_mb(tmp1(1)),
+     >                           1.0d0,
+     >                           dbl_mb(A),0.0d0)
+
+*     **** compute B'*V ****
+      call Dneall_mmm_Multiply3(0,dbl_mb(Bdag),
+     >                           dbl_mb(Vt(1)),
+     >                           dbl_mb(tmp1(1)))
+      call Parallel_shared_vector_copy(.true.,ishift,
+     >                                 dbl_mb(tmp1(1)),dbl_mb(Bdag))
+
+      if (.not.Dneall_m_pop_stack(tmp1))
+     >   call errquit('geodesic_ABC_start:pop',1,MA_ERR)
+
+      return
+      end
+
+      subroutine junk_mat_print(n,A)
+      implicit none
+      integer n
+      real*8 A(n,n)
+      integer i,j
+
+      write(*,*) "mat_print:"
+      do i=1,n
+         write(*,*) (A(i,j),j=1,n)
+      end do
+      
+      return
+      end
+
+*     ***********************************
+*     *					*
+*     *	       geodesic_ABC_energy      *
+*     *					*
+*     ***********************************
+      real*8 function geodesic_ABC_energy(t)
+      implicit none
+      real*8 t
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** ABC common block ****
+      integer ABC(2)
+      real*8  Ermdr
+      common / geodesic_ABC_block / ABC,Ermdr
+
+*     **** geodesic common block ***
+      integer U(2)
+      integer Vt(2)
+      integer S(2)
+      common / geodesic_block / U,Vt,S
+
+*     **** local variables ****
+      logical value
+      integer ishift,A,Bdag,C,nemax
+      integer tmp1(2),tmp2(2),tmp3(2),tmpC(2),tmpS(2),tmp4(2)
+      real*8  energy
+
+*     **** external functions ****
+      logical  Dneall_m_push_get,Dneall_m_pop_stack
+      external Dneall_m_push_get,Dneall_m_pop_stack
+      integer  psi_ispin,psi_ne
+      external psi_ispin,psi_ne
+      real*8   Dneall_m_trace
+      external Dneall_m_trace
+
+
+      call Dneall_m_size(0,ishift)
+      A    = ABC(1)
+      Bdag = ABC(1) +   ishift
+      C    = ABC(1) + 2*ishift
+
+      nemax = psi_ne(1)+psi_ne(2)
+
+*     **** push stack space ****
+      value =           Dneall_m_push_get(0,tmp1)
+      value = value.and.Dneall_m_push_get(0,tmp2)
+      value = value.and.Dneall_m_push_get(0,tmp3)
+      value = value.and.Dneall_m_push_get(0,tmp4)
+      value = value.and.BA_push_get(mt_dbl,nemax,'tmpC',tmpC(2),tmpC(1))
+      value = value.and.BA_push_get(mt_dbl,nemax,'tmpS',tmpS(2),tmpS(1))
+      if (.not.value) call errquit('geodesic_ABC_energy:stack',0,MA_ERR)
+
+      call Dneall_mm_SCtimesVtrans(0,t,dbl_mb(S(1)),
+     >                                dbl_mb(Vt(1)),
+     >                                dbl_mb(tmp1(1)),
+     >                                dbl_mb(tmp3(1)),
+     >                                dbl_mb(tmpC(1)),
+     >                                dbl_mb(tmpS(1)))
+
+*     **** V*cos*B*sin*V' ****
+      call Dneall_mmm_Multiply2(0,dbl_mb(Bdag),
+     >                            dbl_mb(tmp3(1)),
+     >                            dbl_mb(tmp2(1)))
+      call Dneall_mmm_Multiply2(0,dbl_mb(tmp1(1)),
+     >                            dbl_mb(tmp2(1)),
+     >                            dbl_mb(tmp4(1)))
+
+*     **** V*cos*A*cos*V' ****
+      call Dneall_mmm_Multiply2(0,dbl_mb(tmp1(1)),
+     >                            dbl_mb(A),
+     >                            dbl_mb(tmp2(1)))
+      call Dneall_mmm_Multiply(0,dbl_mb(tmp2(1)),
+     >                           dbl_mb(tmp1(1)),1.0d0,
+     >                           dbl_mb(tmp4(1)),1.0d0)
+
+*     **** V*sin*B'*cos*V' ****
+      call Dneall_mmm_Multiply2(0,dbl_mb(tmp3(1)),
+     >                            dbl_mb(Bdag),
+     >                            dbl_mb(tmp2(1)))
+      call Dneall_mmm_Multiply(0,dbl_mb(tmp2(1)),
+     >                           dbl_mb(tmp1(1)),1.0d0,
+     >                           dbl_mb(tmp4(1)),1.0d0)
+
+*     **** V*sin*C*sin*V' ****
+      call Dneall_mmm_Multiply2(0,dbl_mb(tmp3(1)),
+     >                            dbl_mb(C),
+     >                            dbl_mb(tmp2(1)))
+      call Dneall_mmm_Multiply(0,dbl_mb(tmp2(1)),
+     >                           dbl_mb(tmp3(1)),1.0d0,
+     >                           dbl_mb(tmp4(1)),1.0d0)
+
+      !tmp4 = tmp1'*A*tmp1
+      !tmp4 += tmp1'*B*tmp3
+      !tmp4 += tmp3'*B'*tmp1
+      !tmp4 += tmp3'*C*tmp3
+
+      energy = Dneall_m_trace(0,dbl_mb(tmp4(1)))
+      if (psi_ispin().eq.1) energy = energy+energy
+
+*     **** pop stack space ****
+      value =           BA_pop_stack(tmpS(2))
+      value = value.and.BA_pop_stack(tmpC(2))
+      value = value.and.Dneall_m_pop_stack(tmp4)
+      value = value.and.Dneall_m_pop_stack(tmp3)
+      value = value.and.Dneall_m_pop_stack(tmp2)
+      value = value.and.Dneall_m_pop_stack(tmp1)
+      if (.not.value) call errquit('geodesic_ABC_energy:pop',1,MA_ERR)
+
+      geodesic_ABC_energy = energy + Ermdr
+      return
+      end
+
+*     ***********************************
+*     *					*
+*     *	      geodesic_ABC_denergy      *
+*     *					*
+*     ***********************************
+      real*8 function geodesic_ABC_denergy(t)
+      implicit none
+      real*8 t
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+
+*     **** ABC common block ****
+      integer ABC(2)
+      real*8  Ermdr
+      common / geodesic_ABC_block / ABC,Ermdr
+
+*     **** geodesic common block ***
+      integer U(2)
+      integer Vt(2)
+      integer S(2)
+      common / geodesic_block / U,Vt,S
+
+*     **** local variables ****
+      logical value
+      integer nemax,ishift,A,Bdag,C
+      integer CV(2),SV(2),SSV(2),CSV(2),tmpC(2),tmpS(2)
+      integer tmp1(2),tmp4(2)
+      real*8  denergy,denergyB,denergyA,denergyC,denergyBdag
+
+*     **** external functions ****
+      logical  Dneall_m_push_get,Dneall_m_pop_stack
+      external Dneall_m_push_get,Dneall_m_pop_stack
+      integer  psi_ispin,psi_ne
+      external psi_ispin,psi_ne
+      real*8   Dneall_m_trace
+      external Dneall_m_trace
+
+
+      call Dneall_m_size(0,ishift)
+      A    = ABC(1)
+      Bdag = ABC(1) +   ishift
+      C    = ABC(1) + 2*ishift
+
+      nemax = psi_ne(1)+psi_ne(2)
+
+*     **** push stack space ****
+      value =           Dneall_m_push_get(0,CV)
+      value = value.and.Dneall_m_push_get(0,SV)
+      value = value.and.Dneall_m_push_get(0,SSV)
+      value = value.and.Dneall_m_push_get(0,CSV)
+      value = value.and.Dneall_m_push_get(0,tmp1)
+      value = value.and.Dneall_m_push_get(0,tmp4)
+      value = value.and.BA_push_get(mt_dbl,nemax,'tmpC',tmpC(2),tmpC(1))
+      value = value.and.BA_push_get(mt_dbl,nemax,'tmpS',tmpS(2),tmpS(1))
+      if (.not.value) call errquit('geodesic_ABC_denergy:push',0,MA_ERR)
+
+      call Dneall_mm_SCtimesVtrans(0,t,dbl_mb(S(1)),
+     >                               dbl_mb(Vt(1)),
+     >                               dbl_mb(CV(1)),
+     >                               dbl_mb(SV(1)),
+     >                               dbl_mb(tmpC(1)),
+     >                               dbl_mb(tmpS(1)))
+      call Dneall_mm_SCtimesVtrans2(0,t,dbl_mb(S(1)),
+     >                                dbl_mb(Vt(1)),
+     >                                dbl_mb(SSV(1)),
+     >                                dbl_mb(CSV(1)),
+     >                                dbl_mb(tmpC(1)),
+     >                                dbl_mb(tmpS(1)))
+
+
+*     **** -V*S*sin*B*sin*V' ****
+      call Dneall_mmm_Multiply2(0,dbl_mb(Bdag),
+     >                            dbl_mb(SV(1)),
+     >                            dbl_mb(tmp1(1)))
+      call Dneall_mmm_Multiply2(0,dbl_mb(SSV(1)),
+     >                            dbl_mb(tmp1(1)),
+     >                            dbl_mb(tmp4(1)))
+
+      denergy = -Dneall_m_trace(0,dbl_mb(tmp4(1)))
+
+*     ****  V*cos*B*cos*S*V' ****
+      call Dneall_mmm_Multiply2(0,dbl_mb(Bdag),
+     >                            dbl_mb(CSV(1)),
+     >                            dbl_mb(tmp1(1)))
+      call Dneall_mmm_Multiply2(0,dbl_mb(CV(1)),
+     >                            dbl_mb(tmp1(1)),
+     >                            dbl_mb(tmp4(1)))
+
+      denergy = denergy + Dneall_m_trace(0,dbl_mb(tmp4(1)))
+
+
+*     **** -V*S*sin*A*cos*V' ****
+      call Dneall_mmm_Multiply2(0,dbl_mb(SSV(1)),
+     >                            dbl_mb(A),
+     >                            dbl_mb(tmp1(1)))
+      call Dneall_mmm_Multiply(0,dbl_mb(tmp1(1)),
+     >                           dbl_mb(CV(1)), -1.0d0,
+     >                           dbl_mb(tmp4(1)),0.0d0)
+*     **** -V*cos*A*sin*S*V' ****
+      call Dneall_mmm_Multiply2(0,dbl_mb(CV(1)),
+     >                            dbl_mb(A),
+     >                            dbl_mb(tmp1(1)))
+      call Dneall_mmm_Multiply(0,dbl_mb(tmp1(1)),
+     >                           dbl_mb(SSV(1)),-1.0d0,
+     >                           dbl_mb(tmp4(1)),1.0d0)
+
+*     **** V*S*cos* B' *cos*V' ****
+      call Dneall_mmm_Multiply2(0,dbl_mb(CSV(1)),
+     >                            dbl_mb(Bdag),
+     >                            dbl_mb(tmp1(1)))
+      call Dneall_mmm_Multiply(0,dbl_mb(tmp1(1)),
+     >                           dbl_mb(CV(1)),  1.0d0,
+     >                           dbl_mb(tmp4(1)),1.0d0)
+*     **** -V*sin*B'*sin*S*V' ****
+      call Dneall_mmm_Multiply2(0,dbl_mb(SV(1)),
+     >                            dbl_mb(Bdag),
+     >                            dbl_mb(tmp1(1)))
+      call Dneall_mmm_Multiply(0,dbl_mb(tmp1(1)),
+     >                           dbl_mb(SSV(1)), -1.0d0,
+     >                           dbl_mb(tmp4(1)), 1.0d0)
+
+*     ****  V*S*cos*C*sin*V' ****
+      call Dneall_mmm_Multiply2(0,dbl_mb(CSV(1)),
+     >                            dbl_mb(C),
+     >                            dbl_mb(tmp1(1)))
+      call Dneall_mmm_Multiply(0,dbl_mb(tmp1(1)),
+     >                           dbl_mb(SV(1)),  1.0d0,
+     >                           dbl_mb(tmp4(1)),1.0d0)
+*     ****  V*sin*C*cos*S*V' ****
+      call Dneall_mmm_Multiply2(0,dbl_mb(SV(1)),
+     >                            dbl_mb(C),
+     >                            dbl_mb(tmp1(1)))
+      call Dneall_mmm_Multiply(0,dbl_mb(tmp1(1)),
+     >                           dbl_mb(CSV(1)), 1.0d0,
+     >                           dbl_mb(tmp4(1)),1.0d0)
+
+      denergy = denergy + Dneall_m_trace(0,dbl_mb(tmp4(1)))
+      if (psi_ispin().eq.1) denergy = denergy+denergy
+
+*     **** pop stack space ****
+      value =           BA_pop_stack(tmpS(2))
+      value = value.and.BA_pop_stack(tmpC(2))
+      value = value.and.BA_pop_stack(tmp4(2))
+      value = value.and.BA_pop_stack(tmp1(2))
+      value = value.and.Dneall_m_pop_stack(CSV)
+      value = value.and.Dneall_m_pop_stack(SSV)
+      value = value.and.Dneall_m_pop_stack(SV)
+      value = value.and.Dneall_m_pop_stack(CV)
+      if (.not.value) call errquit('geodesic_ABC_denergy:pop',1,MA_ERR)
+
+      geodesic_ABC_denergy = denergy
+      return
+      end
+
 
 
 *     ***********************************
diff --git a/src/nwpw/pspw/lib/psi/polarizability.F b/src/nwpw/pspw/lib/psi/polarizability.F
new file mode 100644
index 00000000000..6d3de73dc19
--- /dev/null
+++ b/src/nwpw/pspw/lib/psi/polarizability.F
@@ -0,0 +1,31 @@
+     
+*     *************************************
+*     *                                   *
+*     *  Calculate_Resta_Polarizability   *
+*     *                                   *
+*     *************************************
+      subroutine Calculate_Resta_Polarizability(doprint,
+     >                                  ispin,ne,neq,npack1,nfft3d,psi1,
+     >                                  alpha)
+      implicit none
+      logical doprint                  
+      integer ispin,ne(2),neq(2)
+      integer npack1,nfft3d
+      complex*16 psi1(npack1,*)
+      real*8     alpha(3,3)
+      
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "util.fh"
+#include "stdio.fh"
+
+*     **** local variables ****
+      integer MASTER,taskid,tmp_len
+      parameter (MASTER=0,tmp_len=140)
+     
+      real*8 autoDebye
+      parameter (autoDebye=2.5416d0)
+
+      return
+      end
+
diff --git a/src/nwpw/pspw/lib/psi/psi.F b/src/nwpw/pspw/lib/psi/psi.F
index 8fabb8df945..27fe05275c6 100644
--- a/src/nwpw/pspw/lib/psi/psi.F
+++ b/src/nwpw/pspw/lib/psi/psi.F
@@ -1062,8 +1062,9 @@ subroutine psi_CI_update_virtual(ci_algorithm,maxiteration,
       real*8 theta,ep,sp,e0old
       integer r1(2),t0(2),t(2),g(2),psig_r(2),psie_r(2)
       integer rhog(2),rhoe(2),rhoge(2),vcgg(2),vcge(2),vcee(2)
-      integer vc(2),vctmp(2),te(2)
-      integer psig_ptr,psie_ptr,psig_homo(2),hpsig(2),hpsig_r(2)
+      integer vc(2),vctmp(2),te(2),vcc(2)
+      integer psig_ptr,psie_ptr,psig_homo(2),hpsig(2)
+      integer hpsig_r(2),hpsie_r(2)
       real*8  Sgg,Sge,See
       real*8  H1gg,H1ge,H1ee
       real*8  H2gg,H2ge,H2ee
@@ -1119,13 +1120,15 @@ subroutine psi_CI_update_virtual(ci_algorithm,maxiteration,
       value = value.and.
      >        BA_push_get(mt_dbl,n2ft3d,'vc',vc(2),vc(1))
 
+      value = value.and.
+     >        BA_push_get(mt_dbl,n2ft3d,'vcc',vcc(2),vcc(1))
       value = value.and.
      >        BA_push_get(mt_dbl,n2ft3d,'vcgg',vcgg(2),vcgg(1))
       value = value.and.
      >        BA_push_get(mt_dbl,n2ft3d,'vcge',vcge(2),vcge(1))
       value = value.and.
      >        BA_push_get(mt_dbl,n2ft3d,'vcee',vcee(2),vcee(1))
-      if (ci_algorithm.eq.5) then
+cc      if (ci_algorithm.eq.5) then
          value = value.and.
      >           BA_push_get(mt_dcpl,npack1,'psig_homo',
      >                       psig_homo(2),psig_homo(1))
@@ -1135,8 +1138,11 @@ subroutine psi_CI_update_virtual(ci_algorithm,maxiteration,
          value = value.and.
      >           BA_push_get(mt_dbl,(neq(1)+neq(2))*n2ft3d,'hpsig_r',
      >                       hpsig_r(2),hpsig_r(1))
+         value = value.and.
+     >           BA_push_get(mt_dbl,(neq(1)+neq(2))*n2ft3d,'hpsie_r',
+     >                       hpsie_r(2),hpsie_r(1))
          call Pack_c_Copy(1,dcpl_mb(psig_ptr),dcpl_mb(psig_homo(1)))
-      end if
+cc      end if
       if (.not.value) call errquit(
      >     'psi_CI_update_virtual: out of stack memory',0, MA_ERR)
 
@@ -1160,32 +1166,38 @@ subroutine psi_CI_update_virtual(ci_algorithm,maxiteration,
  2    continue
          it = it + 1
 
-         if (ci_algorithm.eq.2) then
+        if (ci_algorithm.eq.2) then
 *        *** calculate residual (steepest descent) direction for psie ***
          call psi_2x2_virtual_gradient(dcpl_mb(psig_ptr),
-     >                                 dbl_mb(psig_r(1)),
-     >                                 dcpl_mb(psie_ptr),
-     >                                 dbl_mb(psie_r(1)),
-     >                                 eci,dcpl_mb(g(1)),
-     >                                 dcpl_mb(t(1)),
-     >                                 dbl_mb(rhog(1)),
-     >                                 dbl_mb(vcee(1)),dbl_mb(vcge(1)))
+     >                        dbl_mb(psig_r(1)),
+     >                        dcpl_mb(psie_ptr),
+     >                        dbl_mb(psie_r(1)),
+     >                        eci,dcpl_mb(g(1)),
+     >                        dcpl_mb(t(1)),
+     >                        dbl_mb(rhog(1)),
+     >                        dbl_mb(vcc(1)),
+     >                        dbl_mb(vcee(1)),dbl_mb(vcge(1)),
+     >                        dcpl_mb(hpsig(1)),
+     >                        dbl_mb(hpsig_r(1)),dbl_mb(hpsie_r(1)))
          else if (ci_algorithm.eq.3) then
          call psi_3x3_virtual_gradient(dcpl_mb(psig_ptr),
-     >                                 dbl_mb(psig_r(1)),
-     >                                 dcpl_mb(psie_ptr),
-     >                                 dbl_mb(psie_r(1)),
-     >                                 eci,dcpl_mb(g(1)),
-     >                                 dcpl_mb(t(1)),
-     >                                 dcpl_mb(te(1)),
-     >                                 dbl_mb(rhog(1)),
-     >                                 dbl_mb(rhoge(1)),
-     >                                 dbl_mb(rhoe(1)),
-     >                                 dbl_mb(vctmp(1)),
-     >                                 dbl_mb(vc(1)),
-     >                                 dbl_mb(vcgg(1)),
-     >                                 dbl_mb(vcge(1)),
-     >                                 dbl_mb(vcee(1)))
+     >                        dbl_mb(psig_r(1)),
+     >                        dcpl_mb(psie_ptr),
+     >                        dbl_mb(psie_r(1)),
+     >                        eci,dcpl_mb(g(1)),
+     >                        dcpl_mb(t(1)),
+     >                        dcpl_mb(te(1)),
+     >                        dbl_mb(rhog(1)),
+     >                        dbl_mb(rhoge(1)),
+     >                        dbl_mb(rhoe(1)),
+     >                        dbl_mb(vctmp(1)),
+     >                        dbl_mb(vc(1)),
+     >                        dbl_mb(vcc(1)),
+     >                        dbl_mb(vcgg(1)),
+     >                        dbl_mb(vcge(1)),
+     >                        dbl_mb(vcee(1)),
+     >                        dbl_mb(hpsig_r(1)),
+     >                        dbl_mb(hpsie_r(1)))
          else if (ci_algorithm.eq.4) then
          call psi_4x4_virtual_gradient(dcpl_mb(psig_ptr),
      >                                 dbl_mb(psig_r(1)),
@@ -1205,6 +1217,8 @@ subroutine psi_CI_update_virtual(ci_algorithm,maxiteration,
          else if (ci_algorithm.eq.5) then
          call psi_2x2ne_virtual_gradient(dcpl_mb(psig_ptr),
      >                          dbl_mb(electron_psi_r_ptr()),
+     >                          dcpl_mb(psie_ptr),
+     >                          dbl_mb(psie_r(1)),
      >                          dcpl_mb(psig_homo(1)),
      >                          dbl_mb(psig_r(1)),
      >                          dcpl_mb(psie_ptr),
@@ -1212,8 +1226,34 @@ subroutine psi_CI_update_virtual(ci_algorithm,maxiteration,
      >                          eci,dcpl_mb(g(1)),
      >                          dcpl_mb(t(1)),
      >                          dbl_mb(rhog(1)),
+     >                          dbl_mb(vcc(1)),
      >                          dbl_mb(vcee(1)),dbl_mb(vcge(1)),
-     >                          dcpl_mb(hpsig(1)),dbl_mb(hpsig_r(1)))
+     >                          dcpl_mb(hpsig(1)),
+     >                          dbl_mb(hpsig_r(1)),dbl_mb(hpsie_r(1)))
+         else if (ci_algorithm.eq.6) then
+         call psi_3x3ne_virtual_gradient(dcpl_mb(psig_ptr),
+     >                          dbl_mb(electron_psi_r_ptr()),
+     >                          dcpl_mb(psie_ptr),
+     >                          dbl_mb(psie_r(1)),
+     >                          dcpl_mb(psig_homo(1)),
+     >                          dbl_mb(psig_r(1)),
+     >                          dcpl_mb(psie_ptr),
+     >                          dbl_mb(psie_r(1)),
+     >                          eci,dcpl_mb(g(1)),
+     >                          dcpl_mb(t(1)),
+     >                          dcpl_mb(te(1)),
+     >                          dbl_mb(rhog(1)),
+     >                          dbl_mb(rhoge(1)),
+     >                          dbl_mb(rhoe(1)),
+     >                          dbl_mb(vctmp(1)),
+     >                          dbl_mb(vc(1)),
+     >                          dbl_mb(vcc(1)),
+     >                          dbl_mb(vcgg(1)),
+     >                          dbl_mb(vcge(1)),
+     >                          dbl_mb(vcee(1)),
+     >                          dcpl_mb(hpsig(1)),
+     >                          dbl_mb(hpsig_r(1)),
+     >                          dbl_mb(hpsie_r(1)))
          end if
 
 
@@ -1283,12 +1323,14 @@ subroutine psi_CI_update_virtual(ci_algorithm,maxiteration,
      >                                  dbl_mb(rhoge(1)),
      >                                  dbl_mb(vctmp(1)),
      >                                  dbl_mb(vc(1)),
+     >                                  dbl_mb(vcc(1)),
      >                                  dbl_mb(vcgg(1)),
      >                                  dbl_mb(vcee(1)),
      >                                  dbl_mb(vcge(1)),
      >                                  psig_homo(1),
      >                                  electron_psi_r_ptr(),
-     >                                  hpsig(1),hpsig_r(1),
+     >                                  hpsig(1),
+     >                                  hpsig_r(1),hpsie_r(1),
      >                                  maxerror)
 
          !precondition = (dabs(eci-eold).gt.(sp*maxerror))
@@ -1314,14 +1356,16 @@ subroutine psi_CI_update_virtual(ci_algorithm,maxiteration,
 
 *     **** release stack memory ****
       value = .true.
-      if (ci_algorithm.eq.5) then
-         value = BA_pop_stack(hpsig_r(2))
+cc      if (ci_algorithm.eq.5) then
+         value = BA_pop_stack(hpsie_r(2))
+         value = value.and.BA_pop_stack(hpsig_r(2))
          value = value.and.BA_pop_stack(hpsig(2))
          value = value.and.BA_pop_stack(psig_homo(2))
-      end if
+cc      end if
       value = value.and.BA_pop_stack(vcee(2))
       value = value.and.BA_pop_stack(vcge(2))
       value = value.and.BA_pop_stack(vcgg(2))
+      value = value.and.BA_pop_stack(vcc(2))
       value = value.and.BA_pop_stack(vc(2))
       value = value.and.BA_pop_stack(vctmp(2))
       value = value.and.BA_pop_stack(rhoge(2))
@@ -1362,15 +1406,17 @@ subroutine psi_CI_update_virtual(ci_algorithm,maxiteration,
 *  e0 = <orb|g>
 *  de0 = 2*<t|g>
 *
+
       subroutine psi_linesearch_CI_virtual(ci_algorithm,maxit,
      >                                     ii,theta,e0,de0,t,
      >                                     psig,psig_r,psie_r,
      >                                     h1psig,h1psie,
      >                                     rho,rhoge,rhoee,
-     >                                     vctmp,vc,
+     >                                     vctmp,vc,vcc,
      >                                     vcgg,vcee,vcge,
      >                                     psig_homo_ptr,psiall_r_ptr,
-     >                                     hpsig_ptr,hpsig_r_ptr,
+     >                                     hpsig_ptr,
+     >                                     hpsig_r_ptr,hpsie_r_ptr,
      >                                     maxerror)
       implicit none
       integer ci_algorithm,maxit
@@ -1384,8 +1430,10 @@ subroutine psi_linesearch_CI_virtual(ci_algorithm,maxit,
       complex*16  h1psig(*),h1psie(*)
       real*8      rho(*),rhoge(*),rhoee(*)
       real*8      vctmp(*),vc(*)
+      complex*16  vcc(*)
       real*8      vcgg(*),vcee(*),vcge(*)
-      integer     psig_homo_ptr,psiall_r_ptr,hpsig_ptr,hpsig_r_ptr
+      integer     psig_homo_ptr,psiall_r_ptr,hpsig_ptr
+      integer     hpsig_r_ptr,hpsie_r_ptr
       real*8      maxerror
 
 #include "errquit.fh"
@@ -1455,12 +1503,17 @@ subroutine psi_linesearch_CI_virtual(ci_algorithm,maxit,
 
 *     *** determine e1,g1, and de1/dtheta ***
 *     **** de/dtheta = -sin(theta)*<orb|g> + cos(theta)*<t|g> ****
+
       if (ci_algorithm.eq.2) then
       call psi_2x2_virtual_gradient(psig,psig_r,
      >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
      >                              psie_r,
      >                              e1,dcpl_mb(g(1)),
-     >                              h1psie,rho,vcee,vcge)
+     >                              h1psie,rho,vcc,
+     >                              vcee,vcge,
+     >                              dcpl_mb(hpsig_ptr),
+     >                              dbl_mb(hpsig_r_ptr),
+     >                              dbl_mb(hpsie_r_ptr))
       else if (ci_algorithm.eq.3) then
       call psi_3x3_virtual_gradient(psig,psig_r,
      >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
@@ -1468,8 +1521,10 @@ subroutine psi_linesearch_CI_virtual(ci_algorithm,maxit,
      >                              e1,dcpl_mb(g(1)),
      >                              h1psig,h1psie,
      >                              rho,rhoge,rhoee,
-     >                              vctmp,vc,
-     >                              vcgg,vcge,vcee)
+     >                              vctmp,vc,vcc,
+     >                              vcgg,vcge,vcee,
+     >                              dbl_mb(hpsig_r_ptr),
+     >                              dbl_mb(hpsie_r_ptr))
       else if (ci_algorithm.eq.4) then
       call psi_4x4_virtual_gradient(psig,psig_r,
      >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
@@ -1479,15 +1534,35 @@ subroutine psi_linesearch_CI_virtual(ci_algorithm,maxit,
      >                              rho,rhoge,rhoee,
      >                              vctmp,vc,
      >                              vcgg,vcge,vcee)
+
       else if (ci_algorithm.eq.5) then
       call psi_2x2ne_virtual_gradient(psig,dbl_mb(psiall_r_ptr),
+     >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
+     >                              psie_r,
+     >                              dcpl_mb(psig_homo_ptr),psig_r,
+     >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
+     >                              psie_r,
+     >                              e1,dcpl_mb(g(1)),
+     >                              h1psie,rho,vcc,
+     >                              vcee,vcge,
+     >                              dcpl_mb(hpsig_ptr),
+     >                              dbl_mb(hpsig_r_ptr),
+     >                              dbl_mb(hpsie_r_ptr))
+      else if (ci_algorithm.eq.6) then
+      call psi_3x3ne_virtual_gradient(psig,dbl_mb(psiall_r_ptr),
+     >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
+     >                              psie_r,
      >                              dcpl_mb(psig_homo_ptr),psig_r,
      >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
      >                              psie_r,
      >                              e1,dcpl_mb(g(1)),
-     >                              h1psie,rho,vcee,vcge,
+     >                              h1psig,h1psie,
+     >                              rho,rhoge,rhoee,
+     >                              vctmp,vc,vcc,
+     >                              vcgg,vcge,vcee,
      >                              dcpl_mb(hpsig_ptr),
-     >                              dbl_mb(hpsig_r_ptr))
+     >                              dbl_mb(hpsig_r_ptr),
+     >                              dbl_mb(hpsie_r_ptr))
       end if
       call Pack_cc_dot(1,dcpl_mb(orb(1)),dcpl_mb(g(1)),de1a)
       call Pack_cc_dot(1,t,              dcpl_mb(g(1)),de1b)
@@ -1552,7 +1627,11 @@ subroutine psi_linesearch_CI_virtual(ci_algorithm,maxit,
      >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
      >                              psie_r,
      >                              e1,dcpl_mb(g(1)),
-     >                              h1psie,rho,vcee,vcge)
+     >                              h1psie,rho,vcc,
+     >                              vcee,vcge,
+     >                              dcpl_mb(hpsig_ptr),
+     >                              dbl_mb(hpsig_r_ptr),
+     >                              dbl_mb(hpsie_r_ptr))
       else if (ci_algorithm.eq.3) then
       call psi_3x3_virtual_gradient(psig,psig_r,
      >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
@@ -1560,8 +1639,10 @@ subroutine psi_linesearch_CI_virtual(ci_algorithm,maxit,
      >                              e1,dcpl_mb(g(1)),
      >                              h1psig,h1psie,
      >                              rho,rhoge,rhoee,
-     >                              vctmp,vc,
-     >                              vcgg,vcge,vcee)
+     >                              vctmp,vc,vcc,
+     >                              vcgg,vcge,vcee,
+     >                              dbl_mb(hpsig_r_ptr),
+     >                              dbl_mb(hpsie_r_ptr))
       else if (ci_algorithm.eq.4) then
       call psi_4x4_virtual_gradient(psig,psig_r,
      >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
@@ -1573,13 +1654,32 @@ subroutine psi_linesearch_CI_virtual(ci_algorithm,maxit,
      >                              vcgg,vcge,vcee)
       else if (ci_algorithm.eq.5) then
       call psi_2x2ne_virtual_gradient(psig,dbl_mb(psiall_r_ptr),
+     >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
+     >                              psie_r,
+     >                              dcpl_mb(psig_homo_ptr),psig_r,
+     >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
+     >                              psie_r,
+     >                              e1,dcpl_mb(g(1)),
+     >                              h1psie,rho,vcc,
+     >                              vcee,vcge,
+     >                              dcpl_mb(hpsig_ptr),
+     >                              dbl_mb(hpsig_r_ptr),
+     >                              dbl_mb(hpsie_r_ptr))
+      else if (ci_algorithm.eq.6) then
+      call psi_3x3ne_virtual_gradient(psig,dbl_mb(psiall_r_ptr),
+     >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
+     >                              psie_r,
      >                              dcpl_mb(psig_homo_ptr),psig_r,
      >                              dcpl_mb(psi_ptr+(ii-1)*npack1),
      >                              psie_r,
      >                              e1,dcpl_mb(g(1)),
-     >                              h1psie,rho,vcee,vcge,
+     >                              h1psig,h1psie,
+     >                              rho,rhoge,rhoee,
+     >                              vctmp,vc,vcc,
+     >                              vcgg,vcge,vcee,
      >                              dcpl_mb(hpsig_ptr),
-     >                              dbl_mb(hpsig_r_ptr))
+     >                              dbl_mb(hpsig_r_ptr),
+     >                              dbl_mb(hpsie_r_ptr))
       end if
       call Pack_cc_dot(1,dcpl_mb(orb(1)),dcpl_mb(g(1)),de1a)
       call Pack_cc_dot(1,t,              dcpl_mb(g(1)),de1b)
@@ -1732,6 +1832,7 @@ subroutine psi_linesearch_genpsi(theta,orb,t,orb2)
       return
       end
 
+
 *     ***********************************
 *     *                                 *
 *     *      psi_2x2_virtual_gradient   *
@@ -1746,11 +1847,14 @@ subroutine psi_linesearch_genpsi(theta,orb,t,orb2)
 *    Exit - E,dEpsie
 *
 *    Use - psie_r
-*          h1psie,rho,vcee,vcge
+*          h1psie,rho,vcee,vcge,hpsig,hpsig_r,hpsie_r
 * 
       subroutine psi_2x2_virtual_gradient(psig,psig_r,psie,psie_r,
      >                                    E,dEdpsie,
-     >                                    h1psie,rho,vcee,vcge)
+     >                                    h1psie,rho,vcc,vcee,vcge,
+     >                                    hpsig,
+     >                                    hpsig_r,hpsie_r)
+
       implicit none
       complex*16 psig(*)
       real*8     psig_r(*)
@@ -1760,7 +1864,11 @@ subroutine psi_2x2_virtual_gradient(psig,psig_r,psie,psie_r,
       complex*16 dEdpsie(*)
 
       complex*16 h1psie(*)
+      complex*16 vcc(*)
       real*8     rho(*),vcee(*),vcge(*)
+      complex*16 hpsig(*)
+      real*8     hpsig_r(*)
+      real*8     hpsie_r(*)
 
 #include "bafdecls.fh"
 #include "psi.fh"
@@ -1770,12 +1878,18 @@ subroutine psi_2x2_virtual_gradient(psig,psig_r,psie,psie_r,
 
 *     **** local variables ****
       logical oprint
+      integer neq1(2),i,q,ms,n1q(2),n2q(2)
       integer nx,ny,nz,n2ft3d
       real*8 Sgg,Sge,See,A,B,C,c1,c2
       real*8 H1gg,H1ge,H1ee
       real*8 H2gg,H2ge,H2ee
       real*8 Hgg,Hge,Hee
-      real*8 ehartr,scal1,scal2,dv,Elow,Ehigh,lmbda
+      real*8 ehartr,scal1,scal2,dv,Elow,Ehigh,lmbda,sum1
+      real*8 ehfx,phfx,Eion
+      integer  control_version
+      external control_version
+      real*8   coulomb_e,ewald_e,ion_ion_e
+      external coulomb_e,ewald_e,ion_ion_e
 
 *     **** external functions ****
       real*8   lattice_omega
@@ -1804,10 +1918,19 @@ subroutine psi_2x2_virtual_gradient(psig,psig_r,psie,psie_r,
       call Pack_cc_dot(1,psie,psie,See)
       !if (oprint) write(*,*) "Sgg=",Sgg," Sge=",Sge," See=",See
 
+*     **** ion-ion part ****
+      if (control_version().eq.3) Eion = ewald_e()   !**** get ewald energy ****
+      if (control_version().eq.4) Eion = ion_ion_e() !**** get free-space ion-ion energy ****
+c     if (oprint) write(*,*) "Eion=",Eion
+      write(*,*) "Eion=",Eion
+
+*     ***************************
+*     **** one-electron part ****
+*     ***************************
 *     **** apply H1 operator ****
       call  psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,dEdpsie)
       call  psi_H1psi(ispin,neq,npack1,n2ft3d,psie,psie_r,h1psie)
-
+ 
       call Pack_cc_dot(1,psig,dEdpsie,H1gg)
       call Pack_cc_dot(1,psig,h1psie,H1ge)
       call Pack_cc_dot(1,psie,h1psie,H1ee)
@@ -1820,31 +1943,104 @@ subroutine psi_2x2_virtual_gradient(psig,psig_r,psie,psie_r,
          H1ee = H1ee + H1ee
       end if
       H1ge = H1ge*Sge
-      !if (oprint) write(*,*) "H1gg=",H1gg," H1ge=",H1ge," H1ee=",H1ee
 
+      if (oprint) write(*,*) "H1gg=",H1gg," H1ge=",H1ge," H1ee=",H1ee
+      
 *     **** apply H2 operator  - note rho = 2*psi*psi ****
       call pspw_et_gen_rho(ispin,neq,n2ft3d,psig_r,rho)
-      call coulomb2_v(rho,vcee)
-      call D3dB_rr_dot(1,rho,vcee,ehartr)
-      H2gg = 0.5d0*(0.5d0*ehartr*dv)       
+      if (control_version().eq.4) then
+         call coulomb2_v(rho,vcee)
+         call D3dB_rr_dot(1,rho,vcee,ehartr)
+         H2gg = 0.5d0*(0.5d0*ehartr*dv) 
+         if (oprint) write(*,*) "Coulombgg=",2.0d0*H2gg,
+     >                          "Exchangegg=",-H2gg
+      else
+         call D3dB_r_SMul1(1,scal1,rho)
+         call D3dB_rc_fft3f(1,rho)
+         call Pack_c_pack(0,rho)
+         H2gg = coulomb_e(rho)
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+         call pspw_potential_HFX(ispin,psig_r,hpsig_r)
+         call pspw_energy_HFX(ispin,psig_r,ehfx,phfx)
+         if (oprint) write(*,*) "Coulombgg=",H2gg,
+     >                          "Exchangegg=",ehfx
+         H2gg = H2gg + ehfx
+      end if
+
 
       call pspw_et_gen_rho(ispin,neq,n2ft3d,psie_r,rho)
-      call coulomb2_v(rho,vcee)
-      call D3dB_rr_dot(1,rho,vcee,ehartr)
-      H2ee = 0.5d0*(0.5d0*ehartr*dv)
-      
+      if (control_version().eq.4) then
+         call coulomb2_v(rho,vcee)
+         call D3dB_rr_dot(1,rho,vcee,ehartr)
+         H2ee = 0.5d0*(0.5d0*ehartr*dv)
+         if (oprint) write(*,*) "Coulombee=",2.0d0*H2ee,
+     >                          "Exchangeee=",-H2ee
+      else
+         call D3dB_r_SMul1(1,scal1,rho)
+         call D3dB_rc_fft3f(1,rho)
+         call Pack_c_pack(0,rho)
+         H2ee = coulomb_e(rho)
+         call coulomb_v(rho,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcee)
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+         call pspw_potential_HFX(ispin,psie_r,hpsig_r)
+         call pspw_energy_HFX(ispin,psie_r,ehfx,phfx)
+         if (oprint) write(*,*) "Coulombee=",H2ee,
+     >                          "Exchangeee=",ehfx
+         H2ee = H2ee + ehfx
+         call D3dB_rr_Mul2(1,psie_r,vcee)
+         call D3dB_rr_Sum2(1,hpsig_r,vcee) 
+      end if 
 
       call pspw_et_gen_rho12(ispin,neq,n2ft3d,psig_r,psie_r,rho)
-      call coulomb2_v(rho,vcge)
-      call D3dB_rr_dot(1,rho,vcge,ehartr)
-      H2ge = 0.5d0*(0.5d0*ehartr*dv)
-      
-      !if (oprint) write(*,*) "H2gg=",H2gg," H2ge=",H2ge," H2ee=",H2ee
+      if (control_version().eq.4) then
+         call coulomb2_v(rho,vcge)
+         call D3dB_rr_dot(1,rho,vcge,ehartr)
+         H2ge = 0.5d0*(0.5d0*ehartr*dv)
+         if (oprint) write(*,*) "Coulombge=",2.0d0*H2ge,
+     >                          "Exchangege=",-H2ge
+      else
+         call D3dB_r_SMul1(1,scal1,rho)
+         call D3dB_rc_fft3f(1,rho)
+         call Pack_c_pack(0,rho)
+c        H2ge = coulomb_e(rho)
+c        call coulomb_v(rho,vcc)
+c        call Pack_c_unpack(0,vcc)
+c        call D3dB_cr_fft3b(1,vcc)
+c        call D3dB_c_Copy(1,vcc,vcge)
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsie_r)
+         call pspw_potential_HFX2_dnc(ispin,psig_r,psie_r,
+     >                                   hpsig_r,hpsie_r,
+     >                                   ehfx,phfx)
+c        if (oprint) write(*,*) "HFX2_dnc:ehfx,phfx",ehfx,phfx
+c        call Pack_cc_dot(1,hpsig_r,hpsig_r,c1)
+c        call Pack_cc_dot(1,hpsie_r,hpsie_r,c2)
+c        if (oprint) write(*,*) "HFX2_dnc:hspi",c1,c2
+c
+c        call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+c        call D3dB_r_nZero(1,neq(1)+neq(2),hpsie_r)
+c        call pspw_potential_HFX2(ispin,psig_r,psie_r,hpsig_r,hpsie_r)
+c        call pspw_energy_HFX2(ispin,psig_r,psie_r,ehfx,phfx)
+c        if (oprint) write(*,*) "HFX2:ehfx,phfx",ehfx,phfx
+c        call Pack_cc_dot(1,hpsig_r,hpsig_r,c1)
+c        call Pack_cc_dot(1,hpsie_r,hpsie_r,c2)
+c        if (oprint) write(*,*) "HFX2:hspi",c1,c2
+         if (oprint) write(*,*) "Coulombge=",H2ge,
+     >                          "Exchangege=",ehfx
+c        H2ge = H2ge + ehfx 
+         H2ge = -ehfx 
+      end if 
 
+      if (oprint) write(*,*) "H2gg=",H2gg," H2ge=",H2ge," H2ee=",H2ee
 *     **** generate and diagonalize 2x2 CI matrix ****
-      Hgg = H1gg + H2gg
-      Hge = H1ge + H2ge
-      Hee = H1ee + H2ee
+      Hgg = H1gg + H2gg + Eion
+      Hge = H1ge + H2ge 
+      Hee = H1ee + H2ee + Eion
+c     if (oprint) write(*,*) "Hgg=",Hgg," Hge=",Hge," Hee=",Hee
+      write(*,*) "Hgg=",Hgg," Hge=",Hge," Hee=",Hee
       A = 1.0d0
       B = -Hgg - Hee
       C = Hgg*Hee - Hge*Hge
@@ -1854,25 +2050,29 @@ subroutine psi_2x2_virtual_gradient(psig,psig_r,psie,psie_r,
       c1 =  1.0d0/dsqrt(1.0d0+lmbda**2)
       !c2 =  dsqrt(1.0d0-c1*c1)
       c2 =  lmbda/dsqrt(1.0d0+lmbda**2)
-      !if (oprint) write(*,*) "Elow=",Elow," Ehigh=",Ehigh
+      if (oprint) write(*,*) "Elow=",Elow," Ehigh=",Ehigh
+      if (oprint) write(*,*) "c1,c2=",c1,c2
 
 *     **** generate dElow/dpsie ****
-      call D3dB_rr_Mul2(1,psie_r,vcee)
-      call D3dB_rr_Mul2(1,psig_r,vcge)
+      if (control_version().eq.4) then
+         call D3dB_rr_Mul2(1,psie_r,vcee)
+         call D3dB_rr_Mul2(1,psig_r,vcge)
+         call D3dB_r_SMul1(1,(-1.0d0*c2*c2),vcee)
+         call D3dB_rr_daxpy(1,(-1.0d0*c1*c2),vcge,vcee)
+      else
+c        call D3dB_rr_Mul2(1,psig_r,vcge)
+c        call D3dB_rr_Sum2(1,hpsie_r,vcge) 
+         call D3dB_r_SMul1(1,(-2.0d0*c2*c2),vcee)
+c        call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vcge,vcee)
+         call D3dB_rr_daxpy(1,(2.0d0*c1*c2),hpsie_r,vcee)
+      end if
 
-      !call D3dB_r_SMul1(1,(-0.5d0*c2*c2),vcee)
-      !call D3dB_rr_daxpy(1,(-0.5d0*c1*c2),vcge,vcee)
-      call D3dB_r_SMul1(1,(-1.0d0*c2*c2),vcee)
-      call D3dB_rr_daxpy(1,(-1.0d0*c1*c2),vcge,vcee)
-      
       call D3dB_rc_fft3f(1,vcee)
       call Pack_c_pack(1,vcee)
       call Pack_c_SMul(1,scal1,vcee,dEdpsie)
      
       call Pack_cc_daxpy(1,2.0d0*c2*c2,h1psie,dEdpsie)
-      !call Pack_cc_daxpy(1,2.0d0*c2*c2,h1psie,dEdpsie)
       E = Elow
-      !if (oprint) write(*,*) "c1,c2=",c1,c2
 
       return
       end
@@ -1894,15 +2094,21 @@ subroutine psi_2x2_virtual_gradient(psig,psig_r,psie,psie_r,
 *          h1psie,rho,vcee,vcge
 * 
       subroutine psi_2x2ne_virtual_gradient(psig,psig_r,
+     >                                    psie,psie_r,
      >                                    psihomo,psihomo_r,
      >                                    psilumo,psilumo_r,
      >                                    E,dEdpsie,
-     >                                    h1psie,rho,vcee,vcge,
-     >                                    hpsig,hpsig_r)
+     >                                    h1psie,rho,vcc,
+     >                                    vcee,vcge,
+     >                                    hpsig,
+     >                                    hpsig_r,hpsie_r)
       implicit none
       complex*16 psig(*)
       real*8     psig_r(*)
 
+      complex*16 psie(*)
+      real*8     psie_r(*)
+
       complex*16 psihomo(*)
       real*8     psihomo_r(*)
 
@@ -1913,10 +2119,14 @@ subroutine psi_2x2ne_virtual_gradient(psig,psig_r,
       complex*16 dEdpsie(*)
 
       complex*16 h1psie(*)
+      complex*16 vcc(*)
+
       real*8     rho(*),vcee(*),vcge(*)
 
       complex*16 hpsig(*)
       real*8     hpsig_r(*)
+      real*8     hpsie_r(*)
+
 
 #include "bafdecls.fh"
 #include "psi.fh"
@@ -1936,11 +2146,15 @@ subroutine psi_2x2ne_virtual_gradient(psig,psig_r,
       real*8 H2gg,H2ge,H2ee
       real*8 Hge,Hee
       real*8 ehartr,scal1,scal2,dv,Elow,Ehigh,lmbda,sum1
-      real*8 ehfx,phfx
+      real*8 ehfx,phfx,Eion
 
 *     **** external functions ****
       real*8   lattice_omega
       external lattice_omega
+      integer  control_version
+      external control_version
+      real*8   coulomb_e,ewald_e,ion_ion_e
+      external coulomb_e,ewald_e,ion_ion_e
 
       !write(*,*) "ENTER 2x2 ne GRADIENT"
       oprint = .false.
@@ -1970,6 +2184,12 @@ subroutine psi_2x2ne_virtual_gradient(psig,psig_r,
       See = 1.0d0
       Sge = 0.0d0
       !if (oprint) write(*,*) "Sgg=",Sgg," Sge=",Sge," See=",See
+*     **** ion-ion part ****
+      if (control_version().eq.3) Eion = ewald_e()   !**** get ewald energy ****
+      if (control_version().eq.4) Eion = ion_ion_e() !**** get free-space ion-ion energy ****
+      if (oprint) write(*,*) "Eion=",Eion
+      write(*,*) "Eion=",Eion
+
 
 *     ***************************
 *     **** one-electron part ****
@@ -2004,25 +2224,41 @@ subroutine psi_2x2ne_virtual_gradient(psig,psig_r,
          H2gg=0.0d0
 *        **** coulomb part ****
          call pspw_et_gen_rho(ispin,neq,n2ft3d,psig_r,rho)
-         call coulomb2_v(rho,vcee)
-         call D3dB_rr_dot(1,rho,vcee,ehartr)
-         H2gg = (0.5d0*ehartr*dv)
+         if (control_version().eq.4) then
+            call coulomb2_v(rho,vcee)
+            call D3dB_rr_dot(1,rho,vcee,ehartr)
+            H2gg = (0.5d0*ehartr*dv)
+*        **** exchange part ****
+            call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+            call pspw_potential_HFX(ispin,psig_r,hpsig_r)
+            call pspw_energy_HFX(ispin,psig_r,ehfx,phfx)
+            if (oprint) write(*,*) "Coulombgg=",H2gg,
+     >                             "Exchangegg=",ehfx
+            H2gg = H2gg + ehfx
+            Hgg = H1gg + H2gg + Eion
+            !write(*,*) "H2gg+ehfx=",H2gg
+            !write(*,*) "Hgg=",Hgg
+         else
+            call D3dB_r_SMul1(1,scal1,rho)
+            call D3dB_rc_fft3f(1,rho)
+            call Pack_c_pack(0,rho)
+            H2gg = coulomb_e(rho)
+            call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+            call pspw_potential_HFX(ispin,psig_r,hpsig_r)
+            call pspw_energy_HFX(ispin,psig_r,ehfx,phfx)
+            if (oprint) write(*,*) "Coulombgg=",H2gg,
+     >                             "Exchangegg=",ehfx
+            H2gg = H2gg + ehfx 
+            Hgg = H1gg + H2gg + Eion
+          end if
+
          !write(*,*) "H2gg=",H2gg
 
-*        **** exchange part ****
-         call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
-         call pspw_potential_HFX(ispin,psig_r,hpsig_r)
-         call pspw_energy_HFX(ispin,psig_r,ehfx,phfx)
-         H2gg = H2gg + ehfx
-         Hgg = H1gg + H2gg
-         !write(*,*) "H2gg+ehfx=",H2gg
-         !write(*,*) "Hgg=",Hgg
       end if
       !write(*,*) "Hgg=",Hgg
       !write(*,*)
 
 
-
       !*** generate HF energy and gradient of state psie ****
 *     *** generate <e|H|e> ***
       call Pack_c_Copy(1,psilumo,psig)
@@ -2050,23 +2286,47 @@ subroutine psi_2x2ne_virtual_gradient(psig,psig_r,
       H2ee=0.0d0
 *     **** coulomb part ****
       call pspw_et_gen_rho(ispin,neq,n2ft3d,psig_r,rho)
-      call coulomb2_v(rho,vcee)
-      call D3dB_rr_dot(1,rho,vcee,ehartr)
-      H2ee = (0.5d0*ehartr*dv)
-      !write(*,*) "H2ee=",H2ee
-
-*     **** exchange part ****
-      call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
-      call pspw_potential_HFX(ispin,psig_r,hpsig_r)
-      call pspw_energy_HFX(ispin,psig_r,ehfx,phfx)
-      H2ee = H2ee + ehfx
-      Hee = H1ee + H2ee
-      !write(*,*) "H2ee+ehfx=",H2ee,ehfx
-      !write(*,*) "Hee=",Hee
-      !write(*,*)
+      if (control_version().eq.4) then
+         call coulomb2_v(rho,vcee)
+         call D3dB_rr_dot(1,rho,vcee,ehartr)
+         H2ee = (0.5d0*ehartr*dv)
+         !write(*,*) "H2ee=",H2ee
+
+*        **** exchange part ****
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+         call pspw_potential_HFX(ispin,psig_r,hpsig_r)
+         call pspw_energy_HFX(ispin,psig_r,ehfx,phfx)
+         if (oprint) write(*,*) "Coulombee=",H2ee,
+     >                          "Exchangeee=",ehfx
+         H2ee = H2ee + ehfx
+         Hee = H1ee + H2ee + Eion
+         !write(*,*) "H2ee+ehfx=",H2ee,ehfx
+         !write(*,*) "Hee=",Hee
+         !write(*,*)
+      else
+         call D3dB_r_SMul1(1,scal1,rho)
+         call D3dB_rc_fft3f(1,rho)
+         call Pack_c_pack(0,rho)
+         H2ee = coulomb_e(rho)
+         call coulomb_v(rho,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcee)
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+         call pspw_potential_HFX(ispin,psig_r,hpsig_r)
+         call pspw_energy_HFX(ispin,psig_r,ehfx,phfx)
+         if (oprint) write(*,*) "Coulombee=",H2ee,
+     >                          "Exchangeee=",ehfx
+         H2ee = H2ee + ehfx
+         Hee = H1ee + H2ee + Eion
+         call D3dB_rr_Mul2(1,psilumo_r,vcee)
+         call D3dB_rr_Sum2(1,hpsig_r,vcee)
+      end if
 
       call Pack_c_Copy(1,psihomo,psig)
       call D3dB_c_Copy(1,psihomo_r,psig_r)
+      call Pack_c_Copy(1,psilumo,psie)
+      call D3dB_c_Copy(1,psilumo_r,psie_r)
 
 
 *     *** generate <e|H|g> ***
@@ -2074,16 +2334,49 @@ subroutine psi_2x2ne_virtual_gradient(psig,psig_r,
 
       neq1(1) = 1
       neq1(2) = 0
+
+      H2ge = 0.0d0
       call pspw_et_gen_rho12(ispin,neq1,n2ft3d,psihomo_r,psilumo_r,rho)
-      call coulomb2_v(rho,vcge)
-      call D3dB_rr_dot(1,rho,vcge,ehartr)
-      H2ge = 0.5d0*(0.5d0*ehartr*dv)
-      Hge = H1ge + H2ge
+      if (control_version().eq.4) then
+         call coulomb2_v(rho,vcge)
+         call D3dB_rr_dot(1,rho,vcge,ehartr)
+         H2ge = 0.5d0*(0.5d0*ehartr*dv)
+         if (oprint) write(*,*) "Coulombge=",2.0d0*H2ge,
+     >                          "Exchangege=",-H2ge
+         Hge = H1ge + H2ge
+      else
+c        call D3dB_r_SMul1(1,scal1,rho)
+c        call D3dB_rc_fft3f(1,rho)
+c        call Pack_c_pack(0,rho)
+c        H2ge = coulomb_e(rho)
+c        call coulomb_v(rho,vcc)
+c        call Pack_c_unpack(0,vcc)
+c        call D3dB_cr_fft3b(1,vcc)
+c        call D3dB_c_Copy(1,vcc,vcge)
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsie_r)
+         call pspw_potential_HFX2_dnc(ispin,psig_r,psie_r,
+     >                                   hpsig_r,hpsie_r,
+     >                                   ehfx,phfx)
+c        call pspw_potential_HFX2(ispin,psig_r,psie_r,
+c    >                            hpsig_r,hpsie_r)
+c        call pspw_energy_HFX2(ispin,psig_r,psie_r,ehfx,phfx)
+         if (oprint) write(*,*) !"Coulombge=",H2ge, 
+     >                          "Exchangege=",ehfx
+c        H2ge = H2ge + ehfx
+         H2ge = -ehfx
+         Hge = H1ge + H2ge
+c        call D3dB_rr_Mul2(1,psihomo_r,vcge)
+c        call D3dB_rr_Sum2(1,hpsie_r,vcge)
+      end if
+      
       !write(*,*) "H1ge=",H1ge
       !write(*,*) "H2ge=",H2ge
       !write(*,*) "Hge=",Hge
       !write(*,*)
 
+      write(*,*) "H1gg,H1ge,H1ee",H1gg,H1ge,H1ee
+      write(*,*) "H2gg,H2ge,H2ee",H2gg,H2ge,H2ee
+      write(*,*) "Hgg,Hge,Hee",Hgg,Hge,Hee
 *     **** generate and diagonalize 2x2 CI matrix ****
       A = 1.0d0
       B = -Hgg - Hee
@@ -2098,15 +2391,23 @@ subroutine psi_2x2ne_virtual_gradient(psig,psig_r,
       !write(*,*)
 
 *     **** generate dElow/dpsie ****
-      call D3dB_rr_Mul2(1,psilumo_r,vcee)
-      call D3dB_rr_Sum2(1,hpsig_r,vcee)
+      if (control_version().eq.4) then
+
+         call D3dB_rr_Mul2(1,psilumo_r,vcee)
+         call D3dB_rr_Sum2(1,hpsig_r,vcee)
 
-      call D3dB_rr_Mul2(1,psihomo_r,vcge)
+         call D3dB_rr_Mul2(1,psihomo_r,vcge)
 
-      call D3dB_r_SMul1(1,(-2.0d0*c2*c2),vcee)
-      call D3dB_rr_daxpy(1,(-1.0d0*c1*c2),vcge,vcee)
-      !original call D3dB_rr_daxpy(1,(-1.0d0*c1*c2),vcge,vcee)
+         call D3dB_r_SMul1(1,(-2.0d0*c2*c2),vcee)
+         call D3dB_rr_daxpy(1,(-1.0d0*c1*c2),vcge,vcee)
+         !original call D3dB_rr_daxpy(1,(-1.0d0*c1*c2),vcge,vcee)
+      else
+         call D3dB_r_SMul1(1,(-2.0d0*c2*c2),vcee)
+c        call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vcge,vcee)
+         call D3dB_rr_daxpy(1,(2.0d0*c1*c2),hpsie_r,vcee)
+      end if
 
+        
       call D3dB_rc_fft3f(1,vcee)
       call Pack_c_pack(1,vcee)
       call Pack_c_SMul(1,scal1,vcee,dEdpsie)
@@ -2115,6 +2416,17 @@ subroutine psi_2x2ne_virtual_gradient(psig,psig_r,
       E = Elow
       !if (oprint) write(*,*) "2x2ne c1,c2=",c1,c2
       write(*,*) "2x2ne c1,c2=",c1,c2,Elow
+
+c     call Pack_cc_dot(1,psie,dEdpsie,c1)
+c     call Pack_cc_dot(1,psie,h1psie,c1)
+c     write(*,*) "check last gradient=",c1
+c     call Pack_cc_dot(1,psig,dEdpsie,c1)
+c     call Pack_cc_dot(1,psig,h1psie,c1)
+c     write(*,*) "check last gradient=",c1
+c     call Pack_cc_dot(1,dEdpsie,dEdpsie,c1)
+c     call Pack_cc_dot(1,h1psie,h1psie,c1)
+c     write(*,*) "check last gradient=",c1
+
 c
 
       return
@@ -2128,22 +2440,35 @@ subroutine psi_2x2ne_virtual_gradient(psig,psig_r,
 *     *      psi_3x3_virtual_gradient   *
 *     *                                 *
 *     ***********************************
-
-*     This routine calculates the 3x3 CI Energy and its gradient wrt to psie.
 *
-*       g    e    m    
-*   g  Hgg  Hge  Hgm  
+*    This routine calculates the 3x3 CI Energy and its gradient wrt to psie.
 *
-*   e  Heg  Hee  Hem  
+*    Entry - psig,psig_r
+*            psie 
 *
-*   m  Hmg  Hme  Hmm  
+*    Exit - E,dEpsie
+*
+*    Use - psie_r
+*          h1psig,h1psie,rhogg,rhoge,rhoee,
+*          vctmp,vc,vcc,vcgg,vcge,vcee,
+*          hpsig_r,hpsie_r
+*
+*    The matrix is
+*        g    e    m    
+*    g  Hgg  Hge  Hgm  
+*
+*    e  Heg  Hee  Hem  
+*
+*    m  Hmg  Hme  Hmm  
 
       subroutine psi_3x3_virtual_gradient(psig,psig_r,psie,psie_r,
      >                                    E,dEdpsie,
      >                                    h1psig,h1psie,
      >                                    rhogg,rhoge,rhoee,
      >                                    vctmp,vc,
-     >                                    vcgg,vcge,vcee)
+     >                                    vcc,
+     >                                    vcgg,vcge,vcee,
+     >                                    hpsig_r,hpsie_r)
       implicit none
       complex*16 psig(*)
       real*8     psig_r(*)
@@ -2156,6 +2481,9 @@ subroutine psi_3x3_virtual_gradient(psig,psig_r,psie,psie_r,
       real*8     rhogg(*),rhoee(*),rhoge(*)
       real*8     vcgg(*),vcee(*),vcge(*)
       real*8     vctmp(*),vc(*)
+      complex*16 vcc(*)
+      real*8     hpsig_r(*)
+      real*8     hpsie_r(*)
 
 #include "bafdecls.fh"
 #include "psi.fh"
@@ -2166,11 +2494,12 @@ subroutine psi_3x3_virtual_gradient(psig,psig_r,psie,psie_r,
 *     **** local variables ****
       logical oprint
       integer nx,ny,nz,n2ft3d
-      real*8 Sgg,Sge,See,c1,c2,c3,A,B,C
+      real*8 Sgg,Sge,See,c1,c2,c3,A,B,C,ttt
       real*8 H1gg,H1ge,H1gm,H1eg,H1ee,H1em,H1mg,H1me,H1mm
       real*8 H2gg,H2ge,H2gm,H2eg,H2ee,H2em,H2mg,H2me,H2mm
       real*8 Hgg,Hge,Hgm,Heg,Hee,Hem,Hmg,Hme,Hmm
       real*8 ehartr,scal1,scal2,dv,Elow,Ehigh,lmbda
+      real*8 ehfx,phfx,Eion
       real*8 Hci(3,3),Eci(3),wkopt(1),work(999)
       !real*8 Hci(2,2),Eci(2),wkopt(1),work(999)
       integer lwork,INFO
@@ -2178,9 +2507,13 @@ subroutine psi_3x3_virtual_gradient(psig,psig_r,psie,psie_r,
 *     **** external functions ****
       real*8   lattice_omega
       external lattice_omega
-
+      integer  control_version
+      external control_version
+      real*8   coulomb_e,ewald_e,ion_ion_e
+      external coulomb_e,ewald_e,ion_ion_e
 
       !write(*,*) "ENTER 3x3 GRADIENT"
+c     oprint = .true.
       oprint = .false.
 
       !*** generate psie_r ****
@@ -2197,11 +2530,16 @@ subroutine psi_3x3_virtual_gradient(psig,psig_r,psie,psie_r,
       scal2 = 1.0d0/lattice_omega()
       dv = scal1*lattice_omega()
 
+*     **** ion-ion part ****
+      if (control_version().eq.3) Eion = ewald_e()   !**** get ewald energy ****
+      if (control_version().eq.4) Eion = ion_ion_e() !**** get free-space ion-ion energy ****
+      if (oprint) write(*,*) "Eion=",Eion
+
       !*** calculate Sgg, Sge, See ***
       call Pack_cc_dot(1,psig,psig,Sgg)
       call Pack_cc_dot(1,psig,psie,Sge)
       call Pack_cc_dot(1,psie,psie,See)
-      !if (oprint) write(*,*) "Sgg=",Sgg," Sge=",Sge," See=",See
+      if (oprint) write(*,*) "Sgg=",Sgg," Sge=",Sge," See=",See
 
 
 *     **** apply H1 operator ****
@@ -2216,10 +2554,10 @@ subroutine psi_3x3_virtual_gradient(psig,psig_r,psie,psie_r,
       H1ee = -H1ee
       H1eg =  H1ge
       H1gm = dsqrt(2.0d0)*H1ge
-      H1mm = H1gg + H1ee
       H1em = H1gm
       H1mg = H1gm
       H1me = H1em
+      H1mm = H1gg + H1ee
       if (ispin.eq.1) then
          H1gg = H1gg + H1gg
          H1ge = H1ge + H1ge
@@ -2228,57 +2566,166 @@ subroutine psi_3x3_virtual_gradient(psig,psig_r,psie,psie_r,
       end if
       H1ge = H1ge*Sge
       H1eg = H1eg*Sge
-      !if (oprint) write(*,*) "H1gg=",H1gg," H1ge=",H1ge," H1ee=",H1ee
+
+      if (oprint) write(*,*) "H1gg=",H1gg," H1ge=",H1ge," H1gm=",H1gm
+      if (oprint) write(*,*) "H1eg=",H1eg," H1ee=",H1ee," H1em=",H1em
+      if (oprint) write(*,*) "H1mg=",H1mg," H1me=",H1me," H1mm=",H1mm
 
 *     **** apply H2 operator ****
 
       call pspw_et_gen_rho(ispin,neq,n2ft3d,psig_r,rhogg)
-      call coulomb2_v(rhogg,vcgg)
       call pspw_et_gen_rho12(ispin,neq,n2ft3d,psig_r,psie_r,rhoge)
-      call coulomb2_v(rhoge,vcge)
       call pspw_et_gen_rho(ispin,neq,n2ft3d,psie_r,rhoee)
-      call coulomb2_v(rhoee,vcee)
 
-      call D3dB_rr_dot(1,rhogg,vcgg,ehartr)
-      H2gg = 0.5d0*(0.5d0*ehartr*dv)
+      if (control_version().eq.4) then
+         call coulomb2_v(rhogg,vcgg)
+         call coulomb2_v(rhoge,vcge)
+         call coulomb2_v(rhoee,vcee)
 
-      call D3dB_rr_dot(1,rhoge,vcge,ehartr)
-      H2ge = 0.5d0*(0.5d0*ehartr*dv)
+         call D3dB_rr_dot(1,rhogg,vcgg,ehartr)
+         H2gg = 0.5d0*(0.5d0*ehartr*dv)
 
-      call D3dB_rr_dot(1,rhogg,vcge,ehartr)
-      H2gm = dsqrt(2.0d0)*0.5d0*(0.5d0*ehartr*dv)
+         call D3dB_rr_dot(1,rhoge,vcge,ehartr)
+         H2ge = 0.5d0*(0.5d0*ehartr*dv)
 
-      call D3dB_rr_dot(1,rhoge,vcge,ehartr)
-      H2eg = 0.5d0*(0.5d0*ehartr*dv)
+         call D3dB_rr_dot(1,rhogg,vcge,ehartr)
+         H2gm = dsqrt(2.0d0)*0.5d0*(0.5d0*ehartr*dv)
 
-      call D3dB_rr_dot(1,rhoee,vcee,ehartr)
-      H2ee = 0.5d0*(0.5d0*ehartr*dv)
+         call D3dB_rr_dot(1,rhoge,vcge,ehartr)
+         H2eg = 0.5d0*(0.5d0*ehartr*dv)
+
+         call D3dB_rr_dot(1,rhoee,vcee,ehartr)
+         H2ee = 0.5d0*(0.5d0*ehartr*dv)
       
-      call D3dB_rr_dot(1,rhoee,vcge,ehartr)
-      H2em = dsqrt(2.0d0)*0.5d0*(0.5d0*ehartr*dv)
+         call D3dB_rr_dot(1,rhoee,vcge,ehartr)
+         H2em = dsqrt(2.0d0)*0.5d0*(0.5d0*ehartr*dv)
  
-      call D3dB_rr_dot(1,rhoge,vcgg,ehartr)
-      H2mg = dsqrt(2.0d0)*0.5d0*(0.5d0*ehartr*dv)
+         call D3dB_rr_dot(1,rhoge,vcgg,ehartr)
+         H2mg = dsqrt(2.0d0)*0.5d0*(0.5d0*ehartr*dv)
 
-      call D3dB_rr_dot(1,rhoge,vcee,ehartr)
-      H2me = dsqrt(2.0d0)*0.5d0*(0.5d0*ehartr*dv)
-
-      call D3dB_rr_dot(1,rhogg,vcee,ehartr)
-      H2mm = 0.5d0*(0.5d0*ehartr*dv)
-      H2mm = H2mm + H2ge
-      !if (oprint) write(*,*) "H2gg=",H2gg," H2ge=",H2ge," H2ee=",H2ee
+         call D3dB_rr_dot(1,rhoge,vcee,ehartr)
+         H2me = dsqrt(2.0d0)*0.5d0*(0.5d0*ehartr*dv)
 
+         call D3dB_rr_dot(1,rhogg,vcee,ehartr)
+         H2mm = 0.5d0*(0.5d0*ehartr*dv)
+         H2mm = H2mm + H2ge
+      else
+*        *** generate <g|H2|g> ***
+         call D3dB_r_SMul1(1,scal1,rhogg)
+         call D3dB_rc_fft3f(1,rhogg)
+         call Pack_c_pack(0,rhogg)
+         H2gg = coulomb_e(rhogg)
+         call coulomb_v(rhogg,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcgg)
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+         call pspw_potential_HFX(ispin,psig_r,hpsig_r)
+         call pspw_energy_HFX(ispin,psig_r,ehfx,phfx)
+         H2gg = H2gg + ehfx
 
-*     **** generate and diagonalize 2x2 CI matrix ****
-      Hgg = H1gg + H2gg
-      Hge = H1ge + H2ge
-      Hgm = H1gm + H2gm
-      Heg = H1eg + H2eg
-      Hee = H1ee + H2ee
-      Hem = H1em + H2em
-      Hmg = H1mg + H2mg
-      Hme = H1me + H2me
-      Hmm = H1mm + H2mm
+*        *** generate <g|H2|e> ***
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsie_r)
+         call pspw_potential_HFX2_dnc(ispin,psig_r,psie_r,
+     >                                   hpsig_r,hpsie_r,
+     >                                   ehfx,phfx)
+         H2ge = -ehfx 
+
+*        *** generate <g|H2|m> ***
+         call pspw_et_gen_rho12(ispin,neq,n2ft3d,psig_r,psie_r,rhoge)
+         call D3dB_r_SMul1(1,scal1,rhoge)
+         call D3dB_rc_fft3f(1,rhoge)
+         call Pack_c_pack(0,rhoge)
+         call coulomb_v(rhoge,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcge)
+
+         call pspw_et_gen_rho12(ispin,neq,n2ft3d,psig_r,psie_r,rhoge)
+         call D3dB_r_SMul1(1,scal1,rhoge)
+         call D3dB_rc_fft3f(1,rhoge)
+         call Pack_c_pack(0,rhoge)
+         call coulomb_screened_v(rhoge,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_rr_daxpy(1,-0.5d0,vcc,vcge)
+         call pspw_et_gen_rho(ispin,neq,n2ft3d,psig_r,rhogg)
+         call D3dB_rr_dot(1,rhogg,vcge,H2gm)
+         H2gm = dsqrt(2.0d0)*(0.50d0*H2gm*dv)
+
+*        *** generate <e|H2|e> ***
+         call D3dB_r_SMul1(1,scal1,rhoee)
+         call D3dB_rc_fft3f(1,rhoee)
+         call Pack_c_pack(0,rhoee)
+         H2ee = coulomb_e(rhoee)
+         call coulomb_v(rhoee,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcee)
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+         call pspw_potential_HFX(ispin,psie_r,hpsig_r)
+         call pspw_energy_HFX(ispin,psie_r,ehfx,phfx)
+         H2ee = H2ee + ehfx
+
+*        *** generate <e|H2|m> ***
+         call pspw_et_gen_rho12(ispin,neq,n2ft3d,psig_r,psie_r,rhoge)
+         call D3dB_r_SMul1(1,scal1,rhoge)
+         call D3dB_rc_fft3f(1,rhoge)
+         call Pack_c_pack(0,rhoge)
+         call coulomb_v(rhoge,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcge)
+
+         call pspw_et_gen_rho12(ispin,neq,n2ft3d,psig_r,psie_r,rhoge)
+         call D3dB_r_SMul1(1,scal1,rhoge)
+         call D3dB_rc_fft3f(1,rhoge)
+         call Pack_c_pack(0,rhoge)
+         call coulomb_screened_v(rhoge,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_rr_daxpy(1,-0.5d0,vcc,vcge)
+         call pspw_et_gen_rho(ispin,neq,n2ft3d,psie_r,rhoee)
+         call D3dB_rr_dot(1,rhoee,vcge,H2em)
+         H2em = dsqrt(2.0d0)*(0.50d0*H2em*dv)
+
+*        *** generate <m|H2|m> ***
+         call D3dB_r_SMul1(1,scal1,rhoee)
+         call D3dB_rc_fft3f(1,rhoee)
+         call Pack_c_pack(0,rhoee)
+         call coulomb_v(rhoee,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcee)
+         call coulomb_screened_v(rhoee,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_rr_daxpy(1,-0.5d0,vcc,vcee)
+         call pspw_et_gen_rho(ispin,neq,n2ft3d,psig_r,rhogg)
+         call D3dB_rr_dot(1,rhogg,vcee,H2mm)
+         H2mm = 0.50d0*H2mm*dv
+         H2mm = H2mm + H2ge
+      end if
+         !if (oprint) write(*,*) "H2gg=",H2gg," H2ge=",H2ge," H2ee=",H2ee
+      if (oprint) write(*,*) "H2gg=",H2gg," H2ge=",H2ge," H2gm=",H2gm
+      if (oprint) write(*,*) "H2eg=",H2eg," H2ee=",H2ee," H2em=",H2em
+      if (oprint) write(*,*) "H2mg=",H2mg," H2me=",H2me," H2mm=",H2mm
+
+
+*     **** generate and diagonalize 3x3 CI matrix ****
+      Hgg = H1gg + H2gg + Eion
+      Hge = H1ge + H2ge 
+      Hgm = H1gm + H2gm 
+c     Heg = H1eg + H2eg 
+      Heg = Hge
+      Hee = H1ee + H2ee + Eion
+      Hem = H1em + H2em 
+c     Hmg = H1mg + H2mg 
+      Hmg = Hgm
+c     Hme = H1me + H2me 
+      Hme = Hem
+      Hmm = H1mm + H2mm + Eion
 
       Hci(1,1) = Hgg
       Hci(1,2) = Hge
@@ -2290,6 +2737,12 @@ subroutine psi_3x3_virtual_gradient(psig,psig_r,psie,psie_r,
       Hci(3,2) = Hme
       Hci(3,3) = Hmm
 
+      if (oprint) then 
+         write(*,*)"Hgg,Hge,Hgm",Hci(1,1),Hci(1,2),Hci(1,3)
+         write(*,*)"Heg,Hee,Hem",Hci(2,1),Hci(2,2),Hci(2,3)
+         write(*,*)"Hmg,Hme,Hmm",Hci(3,1),Hci(3,2),Hci(3,3)
+      end if
+
       call DSYEV('V','U',3,Hci,3,Eci,wkopt,-1,INFO )
       lwork = wkopt(1)
       call DSYEV('V','U',3,Hci,3,Eci,work,lwork,INFO )
@@ -2297,39 +2750,127 @@ subroutine psi_3x3_virtual_gradient(psig,psig_r,psie,psie_r,
       c1 = Hci(1,1)
       c2 = Hci(2,1)
       c3 = Hci(3,1)
+      if (oprint) write(*,*) "c1,c2,c3",c1,c2,c3
 
 *     **** generate dElow/dpsie ****
-      call D3dB_r_Copy(1,vcee,vc)
-      call D3dB_rr_Mul2(1,psie_r,vc)
-      call D3dB_r_SMul1(1,(-2.0d0*c2*c2),vc)
+      if (control_version().eq.4) then
+         call D3dB_r_Copy(1,vcee,vc)
+         call D3dB_rr_Mul2(1,psie_r,vc)
+         call D3dB_r_SMul1(1,(-2.0d0*c2*c2),vc)
 
-      call D3dB_r_Copy(1,vcge,vctmp)
-      call D3dB_rr_Mul2(1,psig_r,vctmp)
-      call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vctmp,vc)
+         call D3dB_r_Copy(1,vcge,vctmp)
+         call D3dB_rr_Mul2(1,psig_r,vctmp)
+         call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vctmp,vc)
 
-      call D3dB_r_Copy(1,vcee,vctmp)
-      call D3dB_rr_Mul2(1,psig_r,vctmp)
-      call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*c2*c3),vctmp,vc)
+         call D3dB_r_Copy(1,vcee,vctmp)
+         call D3dB_rr_Mul2(1,psig_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*c2*c3),vctmp,vc)
  
-      call D3dB_r_Copy(1,vcge,vctmp)
-      call D3dB_rr_Mul2(1,psie_r,vctmp)
-      call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*c2*c3),vctmp,vc)
+         call D3dB_r_Copy(1,vcge,vctmp)
+         call D3dB_rr_Mul2(1,psie_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*c2*c3),vctmp,vc)
  
-      call D3dB_r_Copy(1,vcgg,vctmp)
-      call D3dB_rr_Mul2(1,psig_r,vctmp)
-      call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*c3*c1),vctmp,vc)
+         call D3dB_r_Copy(1,vcgg,vctmp)
+         call D3dB_rr_Mul2(1,psig_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*c3*c1),vctmp,vc)
  
-      call D3dB_r_Copy(1,vcge,vctmp)
-      call D3dB_rr_Mul2(1,psie_r,vctmp)
-      call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*c3*c2),vctmp,vc)
+         call D3dB_r_Copy(1,vcge,vctmp)
+         call D3dB_rr_Mul2(1,psie_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*c3*c2),vctmp,vc)
  
-      call D3dB_r_Copy(1,vcgg,vctmp)
-      call D3dB_rr_Mul2(1,psie_r,vctmp)
-      call D3dB_rr_daxpy(1,(-c3*c3),vctmp,vc)
+         call D3dB_r_Copy(1,vcgg,vctmp)
+         call D3dB_rr_Mul2(1,psie_r,vctmp)
+         call D3dB_rr_daxpy(1,(-c3*c3),vctmp,vc)
  
-      call D3dB_r_Copy(1,vcge,vctmp)
-      call D3dB_rr_Mul2(1,psig_r,vctmp)
-      call D3dB_rr_daxpy(1,(-c3*c3),vctmp,vc)
+         call D3dB_r_Copy(1,vcge,vctmp)
+         call D3dB_rr_Mul2(1,psig_r,vctmp)
+         call D3dB_rr_daxpy(1,(-c3*c3),vctmp,vc)
+      else
+         call coulomb_v(rhoee,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcee)
+
+         call D3dB_r_Copy(1,vcee,vc)
+         call D3dB_rr_Mul2(1,psie_r,vc)
+         call D3dB_rr_Sum2(1,hpsig_r,vc) 
+         call D3dB_r_SMul1(1,(-4.0d0*c2*c2),vc)
+
+         call D3dB_rr_daxpy(1,(4.0d0*c1*c2),hpsie_r,vc)
+
+         call pspw_et_gen_rho(ispin,neq,n2ft3d,psig_r,rhogg)
+         call D3dB_r_SMul1(1,scal1,rhogg)
+         call D3dB_rc_fft3f(1,rhogg)
+         call Pack_c_pack(0,rhogg)
+         call coulomb_v(rhogg,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcgg)
+         call coulomb_screened_v(rhogg,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_rr_daxpy(1,-0.5d0,vcc,vcgg)
+
+         call pspw_et_gen_rho(ispin,neq,n2ft3d,psie_r,rhoee)
+         call D3dB_r_SMul1(1,scal1,rhoee)
+         call D3dB_rc_fft3f(1,rhoee)
+         call Pack_c_pack(0,rhoee)
+         call coulomb_v(rhoee,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcee)
+         call coulomb_screened_v(rhoee,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_rr_daxpy(1,-0.5d0,vcc,vcee)
+
+         call pspw_et_gen_rho12(ispin,neq,n2ft3d,psig_r,psie_r,rhoge)
+         call D3dB_r_SMul1(1,scal1,rhoge)
+         call D3dB_rc_fft3f(1,rhoge)
+         call Pack_c_pack(0,rhoge)
+         call coulomb_v(rhoge,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcge)
+         call coulomb_screened_v(rhoge,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_rr_daxpy(1,-0.5d0,vcc,vcge)
+
+         call D3dB_r_Copy(1,vcee,vctmp)
+         call D3dB_rr_Mul2(1,psig_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*2.0d0*c2*c3),vctmp,vc)
+
+         call D3dB_r_Copy(1,vcge,vctmp)
+         call D3dB_rr_Mul2(1,psie_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*2.0d0*c2*c3),vctmp,vc)
+
+         call D3dB_r_Copy(1,vcgg,vctmp)
+         call D3dB_rr_Mul2(1,psig_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*2.0d0*c3*c1),vctmp,vc)
+
+         call D3dB_r_Copy(1,vcge,vctmp)
+         call D3dB_rr_Mul2(1,psie_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*2.0d0*c3*c2),vctmp,vc)
+
+         call pspw_et_gen_rho(ispin,neq,n2ft3d,psig_r,rhogg)
+         call D3dB_r_SMul1(1,scal1,rhogg)
+         call D3dB_rc_fft3f(1,rhogg)
+         call Pack_c_pack(0,rhogg)
+         call coulomb_v(rhogg,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcgg)
+         call coulomb_screened_v(rhogg,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_rr_daxpy(1,-0.5d0,vcc,vcgg)
+         call D3dB_r_Copy(1,vcgg,vctmp)
+         call D3dB_rr_Mul2(1,psie_r,vctmp)
+         call D3dB_rr_daxpy(1,(-2.0d0*c3*c3),vctmp,vc)
+
+         call D3dB_rr_daxpy(1,(2.0d0*c3*c3),hpsie_r,vc)
+      end if
 
       call D3dB_rc_fft3f(1,vc)
       call Pack_c_pack(1,vc)
@@ -2340,6 +2881,13 @@ subroutine psi_3x3_virtual_gradient(psig,psig_r,psie,psie_r,
       call Pack_cc_daxpy(1,2.0d0*dsqrt(2.0d0)*c3*c1,h1psig,dEdpsie)
       call Pack_cc_daxpy(1,2.0d0*c3*c3,h1psie,dEdpsie)
 
+c      call Pack_cc_dot(1,psie,dEdpsie,c1)
+c      write(*,*) "check last gradient=",c1
+c      call Pack_cc_dot(1,psig,dEdpsie,c1)
+c      write(*,*) "check last gradient=",c1
+c      call Pack_cc_dot(1,dEdpsie,dEdpsie,c1)
+c      write(*,*) "check last gradient=",c1
+
       E = Eci(1)
       !if (oprint) write(*,*) "c1,c2=",c1,c2
 
@@ -2347,21 +2895,457 @@ subroutine psi_3x3_virtual_gradient(psig,psig_r,psie,psie_r,
       end
 
 
-
 *     ***********************************
 *     *                                 *
-*     *      psi_4x4_virtual_gradient   *
+*     *    psi_3x3ne_virtual_gradient   *
 *     *                                 *
 *     ***********************************
 
-*     This routine calculates the 4x4 CI Energy and its gradient wrt to psie.
+*     This routine calculates the 3x3ne CI Energy and its gradient wrt to psie.
 *
-*       g    e    a    b
-*   g  Hgg  Hge  Hga  Hgb
-*
-*   e  Heg  Hee  Hea  Heb
+*       g    e    m    
+*   g  Hgg  Hge  Hgm  
 *
-*   a  Hag  Hae  Haa  Hab
+*   e  Heg  Hee  Hem  
+*
+*   m  Hmg  Hme  Hmm  
+
+      subroutine psi_3x3ne_virtual_gradient(psig,psig_r,psie,psie_r,
+     >                                    psihomo,psihomo_r,
+     >                                    psilumo,psilumo_r,
+     >                                    E,dEdpsie,
+     >                                    h1psig,h1psie,
+     >                                    rhogg,rhoge,rhoee,
+     >                                    vctmp,vc,
+     >                                    vcc,
+     >                                    vcgg,vcge,vcee,
+     >                                    hpsig,
+     >                                    hpsig_r,hpsie_r)
+      implicit none
+      complex*16 psig(*)
+      real*8     psig_r(*)
+      complex*16 psie(*)
+      real*8     psie_r(*)
+      complex*16 psihomo(*)
+      real*8     psihomo_r(*)
+      complex*16 psilumo(*)
+      real*8     psilumo_r(*)
+      real*8     E
+      complex*16 dEdpsie(*)
+
+      complex*16 h1psie(*),h1psig(*)
+      real*8     rhogg(*),rhoee(*),rhoge(*)
+      real*8     vcgg(*),vcee(*),vcge(*)
+      real*8     vctmp(*),vc(*)
+      complex*16 vcc(*)
+      complex*16 hpsig(*)
+      real*8     hpsig_r(*)
+      real*8     hpsie_r(*)
+
+#include "bafdecls.fh"
+#include "psi.fh"
+#include "errquit.fh"
+#include "util.fh"
+#include "stdio.fh"
+
+      real*8 Hgg
+      common / CI_Hgg_common / Hgg
+
+*     **** local variables ****
+      logical oprint
+      integer neq1(2),i,q,ms,n1q(2),n2q(2)
+      integer nx,ny,nz,n2ft3d
+      real*8 Sgg,Sge,See,c1,c2,c3,A,B,C
+      real*8 H1gg,H1ge,H1gm,H1eg,H1ee,H1em,H1mg,H1me,H1mm
+      real*8 H2gg,H2ge,H2gm,H2eg,H2ee,H2em,H2mg,H2me,H2mm
+      real*8 Hge,Hgm,Heg,Hee,Hem,Hmg,Hme,Hmm
+      real*8 ehartr,scal1,scal2,dv,Elow,Ehigh,lmbda,sum1
+      real*8 ehfx,phfx,Eion
+      real*8 Hci(3,3),Eci(3),wkopt(1),work(999)
+      !real*8 Hci(2,2),Eci(2),wkopt(1),work(999)
+      integer lwork,INFO
+
+*     **** external functions ****
+      real*8   lattice_omega
+      external lattice_omega
+      integer  control_version
+      external control_version
+      real*8   coulomb_e,ewald_e,ion_ion_e
+      external coulomb_e,ewald_e,ion_ion_e
+
+      !write(*,*) "ENTER 3x3 GRADIENT"
+      oprint = .true.!.false.
+
+      !*** generate psie_r ****
+      call Pack_c_Copy(1,psie,psie_r)
+      call Pack_c_unpack(1,psie_r)
+      call D3dB_cr_fft3b(1,psie_r)
+      call D3dB_r_Zero_Ends(1,psie_r)
+
+      call D3dB_n2ft3d(1,n2ft3d)
+      call D3dB_nx(1,nx)
+      call D3dB_ny(1,ny)
+      call D3dB_nz(1,nz)
+      scal1 = 1.0d0/dble(nx*ny*nz)
+      scal2 = 1.0d0/lattice_omega()
+      dv = scal1*lattice_omega()
+
+      call Pack_c_Zero(1,dEdpsie)
+
+*     **** ion-ion part ****
+      if (control_version().eq.3) Eion = ewald_e()   !**** get ewald energy ****
+      if (control_version().eq.4) Eion = ion_ion_e() !**** get free-space ion-ion energy ****
+      if (oprint) write(*,*) "Eion=",Eion
+
+      !*** calculate Sgg, Sge, See ***
+      call Pack_cc_dot(1,psig,psig,Sgg)
+      call Pack_cc_dot(1,psig,psie,Sge)
+      call Pack_cc_dot(1,psie,psie,See)
+      !if (oprint) write(*,*) "Sgg=",Sgg," Sge=",Sge," See=",See
+
+      n1q(1) = 1
+      n2q(1) = neq(1)
+      n1q(2) = neq(1)+1
+      n2q(2) = neq(1)+neq(2)
+      !*** generate HF energy and gradient of state psig ****
+      !*** generate Hgg if Hgg==0 ***
+*     *** generate <g|H|g> ***
+
+      if (dabs(Hgg).lt.1.0d-9) then
+*        **** apply H1 operator ****
+         call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig)
+
+         H1gg=0.0d0
+         do ms=1,ispin
+         if (neq(ms).gt.0) then
+            do q=n1q(ms),n2q(ms)
+               call Pack_cc_idot(1,psig(1+npack1*(q-1)),
+     >                            hpsig(1+npack1*(q-1)),sum1)
+               H1gg = H1gg - sum1
+            end do
+         end if
+         end do
+         call Parallel_SumAll(H1gg)
+         if (ispin.eq.1) H1gg = H1gg + H1gg
+
+*        **** apply H2 operator  - note rho = 2*psi*psi ****
+         H2gg=0.0d0
+         call pspw_et_gen_rho(ispin,neq,n2ft3d,psig_r,rhogg)
+         if (control_version().eq.4) then
+*        **** coulomb part ****
+            call coulomb2_v(rhogg,vcgg)
+            call D3dB_rr_dot(1,rhogg,vcgg,ehartr)
+            H2gg = (0.5d0*ehartr*dv)
+*        **** exchange part ****
+            call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+            call pspw_potential_HFX(ispin,psig_r,hpsig_r)
+            call pspw_energy_HFX(ispin,psig_r,ehfx,phfx)
+            H2gg = H2gg + ehfx
+            Hgg = H1gg + H2gg + Eion
+         else
+            call D3dB_r_SMul1(1,scal1,rhogg)
+            call D3dB_rc_fft3f(1,rhogg)
+            call Pack_c_pack(0,rhogg)
+            H2gg = coulomb_e(rhogg)
+            call coulomb_v(rhogg,vcc)
+            call Pack_c_unpack(0,vcc)
+            call D3dB_cr_fft3b(1,vcc)
+            call D3dB_c_Copy(1,vcc,vcgg)
+            call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+            call pspw_potential_HFX(ispin,psig_r,hpsig_r)
+            call pspw_energy_HFX(ispin,psig_r,ehfx,phfx)
+            H2gg = H2gg + ehfx
+            Hgg = H1gg + H2gg + Eion
+         end if
+      end if
+
+      !*** generate HF energy and gradient of state psie ****
+*     *** generate <e|H|e> ***
+      call Pack_c_Copy(1,psilumo,psig)
+      call D3dB_c_Copy(1,psilumo_r,psig_r)
+
+*     **** apply H1 operator ****
+      call psi_H1psi(ispin,neq,npack1,n2ft3d,psig,psig_r,hpsig)
+      call Pack_c_Copy(1,hpsig,h1psie)
+
+      H1ee=0.0d0
+      do ms=1,ispin
+         if (neq(ms).gt.0) then
+            do q=n1q(ms),n2q(ms)
+               call Pack_cc_idot(1,psig(1+npack1*(q-1)),
+     >                            hpsig(1+npack1*(q-1)),sum1)
+               H1ee = H1ee - sum1
+            end do
+         end if
+      end do
+      call Parallel_SumAll(H1ee)
+      if (ispin.eq.1) H1ee = H1ee + H1ee
+
+*     **** apply H2 operator  - note rho = 2*psi*psi ****
+      H2ee=0.0d0
+
+      call pspw_et_gen_rho(ispin,neq,n2ft3d,psie_r,rhoee)
+      if (control_version().eq.4) then
+*        **** coulomb part ****
+         call coulomb2_v(rhoee,vcee)
+         call D3dB_rr_dot(1,rhoee,vcee,ehartr)
+         H2ee = (0.5d0*ehartr*dv)
+*        **** exchange part ****
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+         call pspw_potential_HFX(ispin,psie_r,hpsig_r)
+         call pspw_energy_HFX(ispin,psie_r,ehfx,phfx)
+         H2ee = H2ee + ehfx
+         Hee = H1ee + H2ee + Eion
+      else
+         call D3dB_r_SMul1(1,scal1,rhoee)
+         call D3dB_rc_fft3f(1,rhoee)
+         call Pack_c_pack(0,rhoee)
+         H2ee = coulomb_e(rhoee)
+         call coulomb_v(rhoee,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcee)
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+         call pspw_potential_HFX(ispin,psie_r,hpsig_r)
+         call pspw_energy_HFX(ispin,psie_r,ehfx,phfx)
+         H2ee = H2ee + ehfx
+         Hee = H1ee + H2ee + Eion
+
+         call D3dB_r_Copy(1,vcee,vc)
+         call D3dB_rr_Mul2(1,psie_r,vc)
+         call D3dB_rr_Sum2(1,hpsig_r,vc) 
+         call D3dB_r_SMul1(1,(-4.0d0*c2*c2),vc)
+      end if
+      
+      call Pack_c_Copy(1,psihomo,psig)
+      call D3dB_c_Copy(1,psihomo_r,psig_r)
+      call Pack_c_Copy(1,psilumo,psie)
+      call D3dB_c_Copy(1,psilumo_r,psie_r)
+
+*     *** generate <g|H|e>  and <e|H|g>***
+      H1ge = 0.0d0
+
+      neq1(1) = 1
+      neq1(2) = 0
+
+      H2ge = 0.0d0
+      call pspw_et_gen_rho12(ispin,neq1,n2ft3d,
+     >                       psihomo_r,psilumo_r,rhoge)
+      if (control_version().eq.4) then
+         call coulomb2_v(rhoge,vcge)
+         call D3dB_rr_dot(1,rhoge,vcge,ehartr)
+         H2ge = 0.50d0*(0.5d0*ehartr*dv)
+         Hge = H1ge + H2ge 
+      else
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsig_r)
+         call D3dB_r_nZero(1,neq(1)+neq(2),hpsie_r)
+         call pspw_potential_HFX2_dnc(ispin,psig_r,psie_r,
+     >                                   hpsig_r,hpsie_r,
+     >                                   ehfx,phfx)
+         H2ge = -ehfx 
+         Hge = H1ge + H2ge 
+      end if
+
+      Heg = Hge
+
+*     *** generate <g|H|m>  and <m|H|g>***
+      H1gm = dsqrt(2.0d0)*H1ge
+
+      H2gm = 0.0d0
+      if (control_version().eq.4) then
+         call D3dB_rr_dot(1,rhogg,vcge,ehartr)
+         H2gm = dsqrt(2.0d0)*0.5d0*(0.5d0*ehartr*dv)
+         Hgm = H1gm + H2gm 
+      else
+         call D3dB_r_SMul1(1,scal1,rhoge)
+         call D3dB_rc_fft3f(1,rhoge)
+         call Pack_c_pack(0,rhoge)
+         call coulomb_screened_v(rhoge,vcge)
+         call Pack_c_unpack(0,vcge)
+         call D3dB_cr_fft3b(1,vcge)
+         call pspw_et_gen_rho(ispin,neq,n2ft3d,psig_r,rhogg)
+         call D3dB_rr_dot(1,rhogg,vcge,H2gm)
+         H2gm = dsqrt(2.0d0)*0.250d0*H2gm*dv
+         Hgm = H1gm + H2gm 
+      end if
+
+      Hmg = Hgm
+
+*     *** generate <e|H|m>  and <m|H|e>***
+      H1em = H1gm
+
+      H2em = 0.0d0
+      if (control_version().eq.4) then
+         call D3dB_rr_dot(1,rhoee,vcge,ehartr)
+         H2em = dsqrt(2.0d0)*0.5d0*(0.5d0*ehartr*dv)
+         Hem = H1em + H2em 
+      else
+         call pspw_et_gen_rho(ispin,neq,n2ft3d,psie_r,rhoee)
+         call D3dB_rr_dot(1,rhoee,vcge,H2em)
+         H2em = dsqrt(2.0d0)*0.25d0*H2em*dv
+         Hem = H1em + H2em 
+      end if
+
+      Hme = Hem
+
+*     *** generate <m|H|m>***
+      H1mm = H1gg + H1ee
+
+      H2mm = 0.0d0
+      if (control_version().eq.4) then
+         call pspw_et_gen_rho(ispin,neq,n2ft3d,psig_r,rhogg)
+         call D3dB_rr_dot(1,rhogg,vcee,ehartr)
+         H2mm = 0.50d0*(0.5d0*ehartr*dv)
+         H2mm = H2mm + H2ge
+         Hmm = H1mm + H2mm + Eion
+      else
+         call D3dB_r_SMul1(1,scal1,rhoee)
+         call D3dB_rc_fft3f(1,rhoee)
+         call Pack_c_pack(0,rhoee)
+         call coulomb_v(rhoee,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcee)
+         call coulomb_screened_v(rhoee,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_rr_daxpy(1,-0.5d0,vcc,vcee)
+         call pspw_et_gen_rho(ispin,neq,n2ft3d,psig_r,rhogg)
+         call D3dB_rr_dot(1,rhogg,vcee,H2mm)
+         H2mm = 0.50d0*H2mm*dv
+         H2mm = H2mm + H2ge
+         Hmm = H1mm + H2mm + Eion
+      end if
+         !if (oprint) write(*,*) "H2gg=",H2gg," H2ge=",H2ge," H2ee=",H2ee
+
+
+*     **** generate and diagonalize 3x3 CI matrix ****
+      Hci(1,1) = Hgg
+      Hci(1,2) = Hge
+      Hci(1,3) = Hgm
+      Hci(2,1) = Heg
+      Hci(2,2) = Hee
+      Hci(2,3) = Hem
+      Hci(3,1) = Hmg
+      Hci(3,2) = Hme
+      Hci(3,3) = Hmm
+
+      if (oprint) then 
+         write(*,*)"Hgg,Hge,Hgm",Hci(1,1),Hci(1,2),Hci(1,3)
+         write(*,*)"Heg,Hee,Hem",Hci(2,1),Hci(2,2),Hci(2,3)
+         write(*,*)"Hmg,Hme,Hmm",Hci(3,1),Hci(3,2),Hci(3,3)
+      end if
+
+      call DSYEV('V','U',3,Hci,3,Eci,wkopt,-1,INFO )
+      lwork = wkopt(1)
+      call DSYEV('V','U',3,Hci,3,Eci,work,lwork,INFO )
+
+      c1 = Hci(1,1)
+      c2 = Hci(2,1)
+      c3 = Hci(3,1)
+
+*     **** generate dElow/dpsie ****
+      if (control_version().eq.4) then
+         call D3dB_r_Copy(1,vcee,vc)
+         call D3dB_rr_Mul2(1,psilumo_r,vc)
+         call D3dB_r_SMul1(1,(-4.0d0*c2*c2),vc)
+
+         call D3dB_r_Copy(1,vcge,vctmp)
+         call D3dB_rr_Mul2(1,psihomo_r,vctmp)
+         call D3dB_rr_daxpy(1,(-2.0d0*c1*c2),vctmp,vc)
+
+         call D3dB_r_Copy(1,vcee,vctmp)
+         call D3dB_rr_Mul2(1,psihomo_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*c2*c3),vctmp,vc)
+ 
+         call D3dB_r_Copy(1,vcge,vctmp)
+         call D3dB_rr_Mul2(1,psilumo_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*c2*c3),vctmp,vc)
+ 
+         call D3dB_r_Copy(1,vcgg,vctmp)
+         call D3dB_rr_Mul2(1,psihomo_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*c3*c1),vctmp,vc)
+ 
+         call D3dB_r_Copy(1,vcge,vctmp)
+         call D3dB_rr_Mul2(1,psilumo_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*c3*c2),vctmp,vc)
+ 
+         call D3dB_r_Copy(1,vcgg,vctmp)
+         call D3dB_rr_Mul2(1,psilumo_r,vctmp)
+         call D3dB_rr_daxpy(1,(-2.0d0*c3*c3),vctmp,vc)
+ 
+         call D3dB_r_Copy(1,vcge,vctmp)
+         call D3dB_rr_Mul2(1,psihomo_r,vctmp)
+         call D3dB_rr_daxpy(1,(-2.0d0*c3*c3),vctmp,vc)
+      else
+         call coulomb_v(rhoee,vcc)
+         call Pack_c_unpack(0,vcc)
+         call D3dB_cr_fft3b(1,vcc)
+         call D3dB_c_Copy(1,vcc,vcee)
+
+         call D3dB_rr_daxpy(1,(4.0d0*c1*c2),hpsie_r,vc)
+
+         call D3dB_r_Copy(1,vcee,vctmp)
+         call D3dB_rr_Mul2(1,psig_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*1.0d0*c2*c3),vctmp,vc)
+         call D3dB_r_Copy(1,vcge,vctmp)
+         call D3dB_rr_Mul2(1,psie_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*1.0d0*c2*c3),vctmp,vc)
+
+         call D3dB_r_Copy(1,vcgg,vctmp)
+         call D3dB_rr_Mul2(1,psig_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*1.0d0*c3*c1),vctmp,vc)
+         
+         call D3dB_r_Copy(1,vcge,vctmp)
+         call D3dB_rr_Mul2(1,psie_r,vctmp)
+         call D3dB_rr_daxpy(1,(-dsqrt(2.0d0)*1.0d0*c3*c2),vctmp,vc)
+
+         call D3dB_r_Copy(1,vcgg,vctmp)
+         call D3dB_rr_Mul2(1,psie_r,vctmp)
+         call D3dB_rr_daxpy(1,(-2.0d0*c3*c3),vctmp,vc)
+ 
+         call D3dB_r_Copy(1,vcge,vctmp)
+         call D3dB_rr_Mul2(1,psig_r,vctmp)
+         call D3dB_rr_daxpy(1,(-2.0d0*c3*c3),vctmp,vc)
+      end if
+
+      call D3dB_rc_fft3f(1,vc)
+      call Pack_c_pack(1,vc)
+      call Pack_c_SMul(1,scal1,vc,dEdpsie)
+
+      call Pack_cc_daxpy(1,4.0d0*c2*c2,h1psie,dEdpsie)
+      call Pack_cc_daxpy(1,2.0d0*dsqrt(2.0d0)*c2*c3,h1psig,dEdpsie)
+      call Pack_cc_daxpy(1,2.0d0*dsqrt(2.0d0)*c3*c1,h1psig,dEdpsie)
+      call Pack_cc_daxpy(1,2.0d0*c3*c3,h1psie,dEdpsie)
+
+c     call Pack_cc_dot(1,psie,dEdpsie,c1)
+c     write(*,*) "check last gradient=",c1
+c     call Pack_cc_dot(1,psig,dEdpsie,c1)
+c     write(*,*) "check last gradient=",c1
+c     call Pack_cc_dot(1,dEdpsie,dEdpsie,c1)
+c     write(*,*) "check last gradient=",c1
+
+      E = Eci(1)
+      !if (oprint) write(*,*) "c1,c2=",c1,c2
+
+      return
+      end
+
+
+*     ***********************************
+*     *                                 *
+*     *      psi_4x4_virtual_gradient   *
+*     *                                 *
+*     ***********************************
+
+*     This routine calculates the 4x4 CI Energy and its gradient wrt to psie.
+*
+*       g    e    a    b
+*   g  Hgg  Hge  Hga  Hgb
+*
+*   e  Heg  Hee  Hea  Heb
+*
+*   a  Hag  Hae  Haa  Hab
 *
 *   b  Hbg  Hbe  Hba  Hbb
 
@@ -3516,7 +4500,7 @@ subroutine psi_KS_update(psi_number,
       subroutine psi_KS_block_update(Enew,deltae,current_iteration,
      >                               maxit_orbs,maxerror)
       implicit none
-      real*8  Enew,deltae
+      real*8  Enew,deltae,Ermdr
       integer current_iteration
       integer maxit_orbs
       real*8  maxerror
@@ -3526,10 +4510,13 @@ subroutine psi_KS_block_update(Enew,deltae,current_iteration,
 #include "psi.fh"
 
 *     **** local variables ****
+      integer MASTER,taskid
+      parameter (MASTER=0)
+
       real*8  deltat_min
       parameter (deltat_min=1.0d-2)
 
-      integer G0(2),S0(2)
+      integer G0(2),S0(2),G1(2),G2(2)
       real*8  E0,dE0,Enew0
 
       logical precondition
@@ -3545,6 +4532,9 @@ subroutine psi_KS_block_update(Enew,deltae,current_iteration,
       logical value
       integer neall
 
+*     **** define pointers ****
+      integer Y,U,HY,HU
+
 *     **** external functions ****
       logical  control_precondition,psp_pawexist
       external control_precondition,psp_pawexist
@@ -3560,6 +4550,14 @@ subroutine psi_KS_block_update(Enew,deltae,current_iteration,
       external psi_geodesic_energy0,psi_geodesic_denergy
       real*8   linesearch
       external linesearch
+      integer  geodesic_get_U_ptr
+      external geodesic_get_U_ptr
+      logical  Dneall_m_pop_stack,Dneall_m_push_get_block
+      external Dneall_m_pop_stack,Dneall_m_push_get_block
+      real*8   geodesic_ABC_energy,geodesic_ABC_denergy
+      external geodesic_ABC_energy,geodesic_ABC_denergy
+
+
 
       !maxit_orb  = control_ks_maxit_orb()   !*** should be read from rtdb ***
       !maxit_orbs = control_ks_maxit_orbs()  !*** should be read from rtdb ***
@@ -3567,6 +4565,7 @@ subroutine psi_KS_block_update(Enew,deltae,current_iteration,
 
       dt = control_time_step()
 
+      call Parallel_taskid(taskid) 
 
 !$OMP MASTER
       if (current_iteration.eq.1) then
@@ -3577,15 +4576,29 @@ subroutine psi_KS_block_update(Enew,deltae,current_iteration,
 
       neall = neq(1)+neq(2)
 
+      call geodesic_ABC_init()
+
 *     **** allocate G0, S0 ****
       value = BA_push_get(mt_dcpl,npack1*neall,
      >                     'S0',S0(2),S0(1))
       value = value.and.
      >        BA_push_get(mt_dcpl,npack1*neall,
      >                     'G0',G0(2),G0(1))
-      if (.not.value) 
+      value = value.and.
+     >        BA_push_get(mt_dcpl,npack1*neall,
+     >                     'G1',G1(2),G1(1))
+      value = value.and.
+     >        BA_push_get(mt_dcpl,npack1*neall,
+     >                     'G2',G2(2),G2(1))
+      if (.not.value) 
      >   call errquit('psi_KS_block_update:out of heap memory',0,MA_ERR)
 
+*     **** set ptrs ****
+      Y = psi1(1)
+      U = geodesic_get_U_ptr()
+      HY = G0(1)
+      HU = S0(1)
+
       call Parallel_shared_vector_zero(.true.,2*npack1*neall,
      >                                 dcpl_mb(G0(1)))
 
@@ -3599,7 +4612,8 @@ subroutine psi_KS_block_update(Enew,deltae,current_iteration,
             call psi_1get_Tgradient0(dcpl_mb(G0(1)),Enew0)
          end if
       end if
-      E0 = Enew0
+      call psi_1get_remainder0(Ermdr)
+      E0    = Enew0
 
 *     ***** use the initial gradient for the direction ****
       call pspw_lmbfgs_init(control_lmbfgs_size(),dcpl_mb(G0(1)))
@@ -3611,6 +4625,13 @@ subroutine psi_KS_block_update(Enew,deltae,current_iteration,
 *        **** initialize the geoedesic line data structure ****
          call geodesic_start(dcpl_mb(S0(1)),max_sigma,dE0)
 
+*        **** Copy Hpsi_k to HY then ****
+*        **** generate Hpsi using psi_k=U and copy Hpsi_k to HU ****
+*        **** compute A,B,C, <S0|H|S0>, <U|H|S0> and <U|H|U> matrices ****
+         call geodesic_ABC_start(ispin,ne,npack1,Ermdr,
+     >                        dcpl_mb(Y), dcpl_mb(U),
+     >                        dcpl_mb(HY),dcpl_mb(HU))
+
 *        ******* line search *********
          if ((tmin.gt.deltat_min).and.(tmin.lt.1.0d4)) then
             deltat = tmin
@@ -3629,7 +4650,7 @@ subroutine psi_KS_block_update(Enew,deltae,current_iteration,
 !$OMP MASTER
          tmin = tmin0
          deltae = deltae0
-         Enew = Enew0
+         Enew = Enew0 + Ermdr
 !$OMP END MASTER
 !$OMP BARRIER
 c         write(*,*) "     --- tmin=",tmin
@@ -3667,6 +4688,14 @@ subroutine psi_KS_block_update(Enew,deltae,current_iteration,
 *     **** initialize the geoedesic line data structure ****
       call geodesic_start(dcpl_mb(S0(1)),max_sigma,dE0)
 
+
+*     **** Copy Hpsi_k to HY then ****
+*     **** generate Hpsi using psi_k=U and copy Hpsi_k to HU ****
+*     **** compute A,B,C, <S0|H|S0>, <U|H|S0> and <U|H|U> matrices ****
+      call geodesic_ABC_start(ispin,ne,npack1,Ermdr,
+     >                        dcpl_mb(Y), dcpl_mb(U),
+     >                        dcpl_mb(HY),dcpl_mb(HU))
+
 *     ******* line search *********
       if ((tmin.gt.deltat_min).and.(tmin.lt.1.0d4)) then
          deltat = tmin
@@ -3677,33 +4706,59 @@ subroutine psi_KS_block_update(Enew,deltae,current_iteration,
  25   continue
       tmin0 = tmin
       deltae0 = deltae
-      Enew0 = linesearch(0.0d0,E0,dE0,deltat,
-     >                        psi_geodesic_energy0,
-     >                        psi_geodesic_denergy,
-     >                        0.50d0,tmin0,deltae0,2)
+c      Enew0 = linesearch(0.0d0,E0,dE0,deltat,
+c     >                        psi_geodesic_energy0,
+c     >                        psi_geodesic_denergy,
+c     >                        0.50d0,tmin0,deltae0,2)
+c      Enew0 = linesearch(0.0d0,E0,dE0,deltat,
+c     >                        geodesic_ABC_energy,
+c     >                        geodesic_ABC_denergy,
+c     >                        0.50d0,tmin0,deltae0,2)
+      Enew0 = linesearch(0.0d0,E0+Ermdr,dE0,deltat,
+     >                        geodesic_ABC_energy,
+     >                        geodesic_ABC_denergy,
+     >                        maxerror,tmin0,deltae0,1)
+
+c       if (taskid.eq.MASTER) then
+c          write(*,*) "ABC energy E0+Ermdr,Enew0,deltae0 =", 
+c     >            E0+Ermdr,Enew0,deltae0,
+c     >            tmin0,maxerror,it
+c       end if
+
+
 !$OMP MASTER
          tmin = tmin0
          deltae = deltae0
-         Enew = Enew0
+         Enew = Enew0 + Ermdr
 !$OMP END MASTER
 !$OMP BARRIER
 
+c      write(*,*) "psi_geodesic_energy0=",tmin,
+c     >            psi_geodesic_energy0(tmin),Enew0,
+c     >            geodesic_ABC_energy(tmin),
+c     >            geodesic_ABC_energy(tmin)-psi_geodesic_energy0(tmin)
+c
+c      write(*,*) "psi_geodesic_denergy=",tmin,
+c     >            psi_geodesic_denergy(tmin),
+c     >            geodesic_ABC_denergy(tmin),
+c     >            geodesic_ABC_denergy(tmin)-psi_geodesic_denergy(tmin)
+ 
       call psi_geodesic_final(tmin)
 
  30   CONTINUE
 
 
 *     **** free memory ****
-      value = BA_pop_stack(G0(2))
-      value = value.and.
-     >        BA_pop_stack(S0(2))
+      value =           BA_pop_stack(G2(2))
+      value = value.and.BA_pop_stack(G1(2))
+      value = value.and.BA_pop_stack(G0(2))
+      value = value.and.BA_pop_stack(S0(2))
       if (.not. value)
-     >  call errquit('bfgsminimize:error freeing heap memory',0, MA_ERR)
+     >  call errquit('psi_KS_block_update:freeing heap',0, MA_ERR)
+
+      call geodesic_ABC_finalize()
 
       call psi_2to1()
-      !call psi_1gen_hml()
-      !call psi_diagonalize_hml_assending()
-      !call psi_1toelectron()
 
       return
       end
@@ -4760,6 +5815,46 @@ subroutine psi_2to1()
       return
       end
 
+*     ***************************
+*     *                         *
+*     *       psiocc_1to2       *
+*     *                         *
+*     ***************************
+      subroutine psiocc_1to2()
+      implicit none
+
+#include "bafdecls.fh"
+#include "psi.fh"
+  
+      call Parallel_shared_vector_copy(.false.,2*npack1*(neq(1)+neq(2)),
+     >                                 dcpl_mb(psi1(1)),
+     >                                 dcpl_mb(psi2(1)))
+      call Parallel_shared_vector_copy(.true.,(ne(1)+ne(2)),
+     >                                 dbl_mb(occ1(1)),
+     >                                 dbl_mb(occ2(1)))
+      return
+      end
+
+*     ***************************
+*     *                         *
+*     *       psiocc_2to1       *
+*     *                         *
+*     ***************************
+      subroutine psiocc_2to1()
+      implicit none
+
+#include "bafdecls.fh"
+#include "psi.fh"
+  
+      call Parallel_shared_vector_copy(.false.,2*npack1*(neq(1)+neq(2)),
+     >                                 dcpl_mb(psi2(1)),
+     >                                 dcpl_mb(psi1(1)))
+      call Parallel_shared_vector_copy(.true.,(ne(1)+ne(2)),
+     >                                 dbl_mb(occ2(1)),
+     >                                 dbl_mb(occ1(1)))
+      return
+      end
+
 
 *     ***************************
 *     *                         *
@@ -5440,13 +6535,14 @@ subroutine dng_1apc(Eapc,Papc)
 
 *     **** local variables ****
       integer vtmp(2)
+      real*8  ftmp(3)
 
       if (.not.BA_push_get(mt_dcpl,npack0,'vtmp',vtmp(2),vtmp(1)))
      >   call errquit('dng_1apc: out of stack memory',0,MA_ERR)
 
       call pspw_V_APC(ispin,ne,dcpl_mb(dng1(1)),
      >                         dcpl_mb(vtmp(1)),
-     >                         Eapc,Papc)
+     >                         Eapc,Papc,.false.,ftmp)
 
       if (.not.BA_pop_stack(vtmp(2)))
      >  call errquit('dng_1apc popping stack',1,MA_ERR)
@@ -5782,6 +6878,21 @@ real*8 function psi_1vl_cosmo()
       end 
 
 
+*     ***********************************
+*     *					*
+*     *		rho_1dngen_APC   	*
+*     *					*
+*     ***********************************
+      subroutine rho_1dngen_APC()
+      implicit none
+
+#include "bafdecls.fh"
+#include "psi.fh"
+
+      call pspw_dngen_APC(ispin,ne,dbl_mb(rho1(1)),.false.)
+      return
+      end 
+
 
 *     ***********************************
 *     *					*
@@ -6004,6 +7115,72 @@ subroutine psi_1get_Tgradient(THpsi,Eout)
       end
 
 
+*     ***********************************
+*     *                                 *
+*     *         psi_1get_remainder0     *
+*     *                                 *
+*     ***********************************
+*
+*     Must be called after call to psi_1get_Tgradient0 or psi_1get_Tgradient
+*
+      subroutine psi_1get_remainder0(Eremainder)
+      implicit none
+      real*8 Eremainder
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "psi.fh"
+
+*     ***** rhoall common block ****
+      integer rho1_all(2)
+      integer rho2_all(2)
+      common / rhoall_block / rho1_all,rho2_all
+
+*     **** external functions ****
+      real*8   electron_energy_remainder
+      external electron_energy_remainder
+
+      Eremainder =  electron_energy_remainder(dcpl_mb(psi1(1)),
+     >                        dbl_mb(rho1(1)),
+     >                        dcpl_mb(dng1(1)),
+     >                        dbl_mb(rho1_all(1)))
+
+      return
+      end
+
+*     ***********************************
+*     *                                 *
+*     *         psi_2get_remainder0     *
+*     *                                 *
+*     ***********************************
+*     
+*     Must be called after call to psi_2get_Tgradient0 or psi_2get_Tgradient
+*     
+      subroutine psi_2get_remainder0(Eremainder)
+      implicit none
+      real*8 Eremainder
+      
+#include "bafdecls.fh"                 
+#include "errquit.fh"
+#include "psi.fh"
+      
+*     ***** rhoall common block ****
+      integer rho1_all(2)
+      integer rho2_all(2)
+      common / rhoall_block / rho1_all,rho2_all
+            
+*     **** external functions ****
+      real*8   electron_energy_remainder
+      external electron_energy_remainder
+      
+      Eremainder =  electron_energy_remainder(dcpl_mb(psi2(1)),
+     >                        dbl_mb(rho2(1)),
+     >                        dcpl_mb(dng2(1)),
+     >                        dbl_mb(rho2_all(1)))
+      return
+      end
+
+
 *     ***********************************
 *     *                                 *
 *     *         psi_1get_Tgradient0     *
@@ -7226,8 +8403,8 @@ subroutine psi_1force(fion)
 *     **** external functions ****
       integer  control_version
       external control_version
-      logical  psp_U_psputerm
-      external psp_U_psputerm
+      logical  psp_U_psputerm,pspw_V_APC_on
+      external psp_U_psputerm,pspw_V_APC_on
       logical  Dneall_m_push_get, Dneall_m_pop_stack
       external Dneall_m_push_get, Dneall_m_pop_stack
 
@@ -7265,6 +8442,11 @@ subroutine psi_1force(fion)
      &                   MA_ERR)
       end if
 
+*     *** APC force here ***
+      if (pspw_V_APC_on()) then
+         call pspw_force_APC(ispin,ne,dcpl_mb(dng1(1)),fion)
+      end if
+
       call f_vnonlocal(ispin,
      >                 neq,
      >                 dcpl_mb(psi1(1)),
@@ -7296,6 +8478,7 @@ subroutine psi_1force(fion)
      >                 fion,
      >                 occupation_on,dbl_mb(occ1(1)),.true.)
       end if
+
       return
       end
 
@@ -8937,6 +10120,30 @@ subroutine psi1_crystal_dipole(dipole)
 
       return
       end
+
+
+*     **********************************
+*     *                                *
+*     *   psi1_crystal_polarizability  *
+*     *                                *
+*     **********************************
+*     
+*     Uses - electron_crystal_polarizability
+*       
+      subroutine psi1_crystal_polarizability(alpha)
+      implicit none
+      real*8 alpha(3,3)
+      
+#include "bafdecls.fh"
+#include "psi.fh" 
+      
+      call Calculate_Resta_Polarizability(.true.,
+     >                   ispin,ne,neq,npack1,nfft3d,
+     >                   dcpl_mb(psi1(1)),alpha)
+     
+      return
+      end
+
       
 
        
@@ -9028,7 +10235,8 @@ subroutine psi_cpmd_start()
       if (.not.value)
      >   call errquit('psi_cpmd_start',0,MA_ERR)
 
-      call dcopy(2*ispin*nfft3d,dbl_mb(rho1(1)),1,dbl_mb(rho0(1)),1)
+      call Parallel_shared_vector_copy(.true.,2*ispin*nfft3d,
+     >                                 dbl_mb(rho1(1)),dbl_mb(rho0(1)))
       return
       end
 
@@ -9095,11 +10303,13 @@ subroutine psi_cpmd_step(dte)
 c      write(*,*) "psi2 ortho:"
 c      call OrthoCheck_geo(ispin,ne,dcpl_mb(psi2(1)))
 
-      call dcopy(2*ispin*nfft3d,dbl_mb(rho1(1)),1,dbl_mb(rho2(1)),1)
-      call dscal(2*ispin*nfft3d, 2.0d0,dbl_mb(rho2(1)),1)
-      call daxpy(2*ispin*nfft3d,-1.0d0,
-     >           dbl_mb(rho0(1)),1,dbl_mb(rho2(1)),1)
-      call dcopy(2*ispin*nfft3d,dbl_mb(rho1(1)),1,dbl_mb(rho0(1)),1)
+      call Parallel_shared_vector_copy(.true.,2*ispin*nfft3d,
+     >                          dbl_mb(rho1(1)),dbl_mb(rho2(1)))
+      call DSCAL_OMP(2*ispin*nfft3d, 2.0d0,dbl_mb(rho2(1)),1)
+      call DAXPY_OMP(2*ispin*nfft3d,-1.0d0,
+     >               dbl_mb(rho0(1)),1,dbl_mb(rho2(1)),1)
+      call Parallel_shared_vector_copy(.true.,2*ispin*nfft3d,
+     >                          dbl_mb(rho1(1)),dbl_mb(rho0(1)))
 
       call psi_set_density(1,dbl_mb(rho2(1)))
 
@@ -9862,6 +11072,181 @@ logical function epsi_finalize(writepsi)
       end
 
 
+
+
+*     ***************************
+*     *                         *
+*     *     qpsi_initialize     *
+*     *                         *
+*     ***************************
+      logical function qpsi_initialize()
+      implicit none
+
+#include "bafdecls.fh"
+#include "btdb.fh"
+#include "psi.fh"
+#include "errquit.fh"
+
+*     **** local variables ****
+      integer MASTER,taskid
+      parameter (MASTER=0)
+      logical value,psi_nogrid
+      integer nemax,ispin0
+
+      integer hversion,hnfft(3),hispin,hne(2)
+      real*8 hunita(3,3),sum1,sum2
+      integer rtdb,ind,nn
+      integer  control_rtdb,control_ngrid
+      external control_rtdb,control_ngrid
+      character*50 filename
+      character*50 control_input_qpsi
+      external     control_input_qpsi
+      logical  wvfnc_expander
+      external wvfnc_expander
+      integer  control_symmetry
+      external control_symmetry
+
+
+      nemax  = neq(1)  + neq(2)
+      nn = ne(1)*ne(1) + ne(2)*ne(2)
+
+*     **** allocate memory ****
+      value = BA_alloc_get(mt_dcpl,npack1*(nemax),
+     >         'psi2_pertab',psi2_pertab(2),psi2_pertab(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dcpl,npack1*(nemax),
+     >         'psi1_pertab',psi1_pertab(2),psi1_pertab(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dbl,(2*nemax),'eig_excited',
+     >                     eig_pertab(2),eig_pertab(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dbl,nn,'hml_pertab',
+     >                     hml_pertab(2),hml_pertab(1))
+      if (.not.value)
+     >   call errquit('qpsi_initialize: out of heap memory',0,MA_ERR)
+
+      call Parallel_shared_vector_zero(.true.,2*npack1*nemax,
+     >                    dcpl_mb(psi2_pertab(1)))
+      call Parallel_shared_vector_zero(.true.,2*npack1*nemax,
+     >                    dcpl_mb(psi1_pertab(1)))
+      call Parallel_shared_vector_zero(.true.,2*nemax,
+     >                    dbl_mb(eig_pertab(1)))
+      call Parallel_shared_vector_zero(.true.,nn,
+     >                    dbl_mb(hml_pertab(1)))
+
+
+*     *****  read initial wavefunctions into psi1  ****
+      rtdb = control_rtdb()
+      if (.not.btdb_get(rtdb,'nwpw:psi_nogrid',
+     >                  mt_log,1,psi_nogrid))
+     >   psi_nogrid = .true.
+
+      if (psi_nogrid) then
+
+
+        filename =  control_input_qpsi()
+        call psi_get_header_filename(filename,
+     >                      hversion,hnfft,hunita,hispin,hne)
+
+        if ( (hnfft(1).ne.control_ngrid(1)) .or.
+     >       (hnfft(2).ne.control_ngrid(2)) .or.
+     >       (hnfft(3).ne.control_ngrid(3)) ) then
+
+        hnfft(1) = control_ngrid(1)
+        hnfft(2) = control_ngrid(2)
+        hnfft(3) = control_ngrid(3)
+        call Parallel_taskid(taskid)
+        value = btdb_parallel(.false.)
+        if (taskid.eq.MASTER) then
+
+
+          ind = index(filename,' ') - 1
+          if (.not. btdb_cput(rtdb,'xpndr:old_wavefunction_filename',
+     >                    1,filename(1:ind)))
+     >     call errquit(
+     >     'wvfnc_expander_input: btdb_cput failed', 0, RTDB_ERR)
+
+          if (.not. btdb_cput(rtdb,'xpndr:new_wavefunction_filename',
+     >                    1,filename(1:ind)))
+     >     call errquit(
+     >     'wvfnc_expander_input: btdb_cput failed', 0, RTDB_ERR)
+
+          if (.not. btdb_put(rtdb,'xpndr:ngrid',mt_int,3,hnfft))
+     >     call errquit(
+     >     'wvfnc_expander_input: btdb_put failed', 0, RTDB_ERR)
+
+          write(*,*)
+          write(*,*) "Grid is being converted:"
+          write(*,*) "------------------------"
+          write(*,*)
+          write(*,*) "To turn off automatic grid conversion:"
+          write(*,*)
+          write(*,*) "set nwpw:psi_nogrid .false."
+          write(*,*)
+          value = wvfnc_expander(rtdb)
+
+        end if
+        value = btdb_parallel(.true.)
+
+      end if
+
+      end if
+
+*     *****  read initial wavefunctions into psi1  ****
+      call qpsi_read(ispin,ne,dcpl_mb(psi1_pertab(1)))
+
+
+*     **** force inversion symmetry ****
+      if (control_symmetry().eq.1)  then
+         call Parallel_taskid(taskid)
+         if (taskid.eq.MASTER) then
+         write(*,*)
+         write(*,*)
+     >   "Projecting reponse wavefunctions to have inversion symmetry"
+         write(*,*)
+         end if
+         call psi_symm_project(ispin,neq,npack1,
+     >                         dcpl_mb(psi1_pertab(1)))
+      end if
+
+      qpsi_initialize = value
+      return
+      end
+
+
+*     ***************************
+*     *                         *
+*     *      qpsi_finalize      *
+*     *                         *
+*     ***************************
+
+      logical function qpsi_finalize(writeqpsi)
+      implicit none
+      logical writeqpsi
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "psi.fh"
+
+*     **** local variables ****
+      logical value
+
+*     ***** write psi1 wavefunctions ****
+      if (writeqpsi)
+     >  call qpsi_write(ispin,ne_excited,dcpl_mb(psi1_excited(1)))
+
+      value = BA_free_heap(hml_pertab(2))
+      value = value.and.BA_free_heap(eig_pertab(2))
+      value = value.and.BA_free_heap(psi2_pertab(2))
+      value = value.and.BA_free_heap(psi1_pertab(2))
+      if (.not. value)
+     >  call errquit('qpsi_finalize: error freeing heap',0, MA_ERR)
+
+      qpsi_finalize = value
+      return
+      end
+
+
 *     ***********************
 *     *			    *
 *     *	    psi_Mulliken    *
@@ -9888,7 +11273,7 @@ subroutine psi_Mulliken(rtdb)
       call pspw_analysis(0,rtdb,ispin,ne,dcpl_mb(psi2(1)),
      >                                   dbl_mb(eig(1)))
 
-      call pspw_gen_APC(ispin,ne,dcpl_mb(dng1(1)))
+      call pspw_gen_APC(ispin,ne,dcpl_mb(dng1(1)),.false.)
       call pspw_print_APC(luout)
 
       call pspw_gen_atom_Efield(rtdb,ispin,dbl_mb(rho1(1)),
@@ -9915,7 +11300,7 @@ subroutine psi_Born()
 #include "psi.fh"
 #include "stdio.fh"
 
-      call pspw_gen_APC(ispin,ne,dcpl_mb(dng1(1)))
+      call pspw_gen_APC(ispin,ne,dcpl_mb(dng1(1)),.false.)
       call pspw_print_APC(luout)
 
       return
@@ -10043,7 +11428,6 @@ subroutine psi_DOS(rtdb)
 *     *     epsi_DOS        *
 *     *                     *
 *     ***********************
-
       subroutine epsi_DOS(rtdb)
       implicit none
       integer rtdb
@@ -10138,24 +11522,43 @@ subroutine epsi_DOS(rtdb)
       end
 
 cccccccccccccccccccccccccccccccccccccccccccccccccccccc
+
+*     ***********************
+*     *                     *
+*     *     psi_polariz     *
+*     *                     *
+*     ***********************
+
+*** Early version of periodic dipole written by Patrick Nichols                                               ***
+*** This routine has been replace by Calculate_Resta_Dipole, but keeping around as a reference implementation ***
+*** this routine only works for cubic unit cells                                                              ***
+
       subroutine psi_polariz()
       implicit none
+
 #include "psi.fh"
 #include "bafdecls.fh"
 #include "errquit.fh"
 #include "util.fh"
-      integer psirx(2),asize
-      logical val
-      asize=(ne(1)+ne(2))*nfft3d*2
-      val=BA_push_get(mt_dbl,asize,"psir",psirx(2),psirx(1))
-      if (.not.val) then
-        call errquit("psi_polariz stack empty",0,0)
-      end if
-      call berry_phase_pol(psi2,psirx)
-      val=BA_pop_stack(psirx(2))
-      if (.not.val) then
-        call errquit("psi_polariz failed pop stack",0,0)
-      end if
+
+*     **** local variables ****
+      logical value
+      integer psirx(2),tsirx(2),asize
+
+      asize=(neq(1)+neq(2))*2*nfft3d
+      value=          BA_push_get(mt_dbl,asize,"psir",psirx(2),psirx(1))
+      value=value.and.BA_push_get(mt_dbl,asize,"tsir",tsirx(2),tsirx(1))
+      if (.not.value) call errquit("psi_polariz stack empty",0,MA_ERR)
+
+      call berry_phase_pol(ispin,ne,neq,npack1,nfft3d,
+     >                     dcpl_mb(psi2(1)),
+     >                     dbl_mb(psirx(1)),
+     >                     dbl_mb(tsirx(1)))
+
+      value=          BA_pop_stack(tsirx(2))
+      value=value.and.BA_pop_stack(psirx(2))
+      if (.not.value) call errquit("psi_polariz: pop stack",0,MA_ERR)
+
       return
       end
 ccccccccccccccccccccccccccccccccccccccccccccccccccc
@@ -10399,7 +11802,6 @@ subroutine psi_MP2_energy(rtdb)
       end
 
 
-
 *     ***********************
 *     *                     *
 *     *  psi_2q_integrals   *
@@ -10425,8 +11827,8 @@ subroutine psi_2q_integrals(rtdb)
       integer psiij
       integer ipackm(2),jpackm(2)
       integer h1_integrals(2),h2_integrals(2)
-      integer vij(2),dnij(2),orbi(2),orbj(2)
-      real*8 e1,e2,scal1,scal2,dv
+      integer vij(2),dnij(2),orbi(2),orbj(2),vhij(2)
+      real*8 e1,e2,e2h,scal1,scal2,dv
 
 *     **** external functions ****
       integer  control_version
@@ -10438,168 +11840,225 @@ subroutine psi_2q_integrals(rtdb)
       call Parallel2d_taskid_j(taskid_j)
       oprint = (taskid.eq.MASTER)
       version = control_version()
-      if (version.eq.4) then
 
-         if (oprint) then
-            write(luout,*) 
-     >      "== Generating One-Electron and Two-Electron Integrals =="
-            write(luout,*) 
-         end if
-         call D3dB_nx(1,nx)
-         call D3dB_ny(1,ny)
-         call D3dB_nz(1,nz)
-         scal1 = 1.0d0/dble(nx*ny*nz)
-         scal2 = 1.0d0/lattice_omega()
-         dv    = scal1*lattice_omega()
+      if (oprint) then
+         write(luout,*) 
+     >   "== Generating One-Electron and Two-Electron Integrals =="
+         write(luout,*) 
+      end if
+      call D3dB_nx(1,nx)
+      call D3dB_ny(1,ny)
+      call D3dB_nz(1,nz)
+      scal1 = 1.0d0/dble(nx*ny*nz)
+      scal2 = 1.0d0/lattice_omega()
+      dv    = scal1*lattice_omega()
 
-         nall = ne(1) + ne_excited(1)
-         nnall = (nall*(nall+1))/2
-         n4all = (nnall*(nnall+1))/2
+      nall = ne(1) + ne_excited(1)
+      nnall = (nall*(nall+1))/2
+      n4all = (nnall*(nnall+1))/2
 
-         value = BA_alloc_get(mt_dcpl,nfft3d,'vij',vij(2),vij(1))
-         value = value.and.
-     >           BA_alloc_get(mt_dcpl,nfft3d,'dnij',dnij(2),dnij(1))
-         value = value.and.
-     >           BA_alloc_get(mt_dcpl,nfft3d,'orbi',orbi(2),orbi(1))
-         value = value.and.
-     >           BA_alloc_get(mt_dcpl,nfft3d,'orbj',orbj(2),orbj(1))
-         value = value.and.
-     >           BA_alloc_get(mt_dbl,nnall,'h1_integrals',
-     >                        h1_integrals(2),h1_integrals(1))
-         value = value.and.
-     >           BA_alloc_get(mt_dbl,n4all,'h2_integrals',
-     >                        h2_integrals(2),h2_integrals(1))
-         value = value.and.
-     >           BA_alloc_get(mt_int,nnall,'ipackm',
-     >                        ipackm(2),ipackm(1))
-         value = value.and.
-     >           BA_alloc_get(mt_int,nnall,'jpackm',
-     >                        jpackm(2),jpackm(1))
-         if (.not.value)
+      value = BA_alloc_get(mt_dcpl,nfft3d,'vij',vij(2),vij(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dcpl,nfft3d,'dnij',dnij(2),dnij(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dcpl,nfft3d,'vhij',vhij(2),vhij(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dcpl,nfft3d,'orbi',orbi(2),orbi(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dcpl,nfft3d,'orbj',orbj(2),orbj(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dbl,nnall,'h1_integrals',
+     >                     h1_integrals(2),h1_integrals(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dbl,n4all,'h2_integrals',
+     >                     h2_integrals(2),h2_integrals(1))
+      value = value.and.
+     >        BA_alloc_get(mt_int,nnall,'ipackm',
+     >                     ipackm(2),ipackm(1))
+      value = value.and.
+     >        BA_alloc_get(mt_int,nnall,'jpackm',
+     >                     jpackm(2),jpackm(1))
+      if (.not.value)
      >   call errquit('psi_2q_integrals:error allocating heap',0,MA_ERR)
 
-         call Parallel_shared_vector_zero(.true.,nnall,
-     >                                    dbl_mb(h1_integrals(1)))
-         call Parallel_shared_vector_zero(.true.,n4all,
-     >                                    dbl_mb(h2_integrals(1)))
+      call Parallel_shared_vector_zero(.true.,nnall,
+     >                                 dbl_mb(h1_integrals(1)))
+      call Parallel_shared_vector_zero(.true.,n4all,
+     >                                 dbl_mb(h2_integrals(1)))
+
+      !**** generate 1e integrals - H1 only contains kinetic + ion-electron potentials ****
+      call electron_gen_vall0()
+      icount = 0
+      do i=1,nall
+         call psi_fetch_orbi_replicated(i,dcpl_mb(orbi(1)))
+         call electron_get_H0psi_k_orb(dcpl_mb(orbi(1)),
+     >                                 dcpl_mb(vij(1)))
+
+         do j=i,nall
+            call psi_fetch_orbj_indx(j,psiij,pj)
+            if (pj.eq.taskid_j) then
+               call Pack_cc_idot(1,dcpl_mb(psiij),dcpl_mb(vij(1)),e1)
+               dbl_mb(h1_integrals(1)+icount) = e1
+            end if
+            int_mb(ipackm(1) + icount) = i
+            int_mb(jpackm(1) + icount) = j
+            icount = icount + 1
+         end do
+         call ga_sync()
+      end do
+      call Parallel_Vector_SumAll(nnall,dbl_mb(h1_integrals(1)))
 
-         !**** generate 1e integrals - H1 only contains kinetic + ion-electron potentials ****
-         call electron_gen_vall0()
+      if (oprint) then
+         write(luout,*) "begin_one_electron_integrals"
          icount = 0
          do i=1,nall
-            call psi_fetch_orbi_replicated(i,dcpl_mb(orbi(1)))
-            call electron_get_H0psi_k_orb(dcpl_mb(orbi(1)),
-     >                                    dcpl_mb(vij(1)))
-
             do j=i,nall
-               call psi_fetch_orbj_indx(j,psiij,pj)
-               if (pj.eq.taskid_j) then
-                  call Pack_cc_idot(1,dcpl_mb(psiij),dcpl_mb(vij(1)),e1)
-                  dbl_mb(h1_integrals(1)+icount) = e1
-               end if
-               int_mb(ipackm(1) + icount) = i
-               int_mb(jpackm(1) + icount) = j
+               write(luout,'(I5,I5,F21.10)') 
+     >         j,i,dbl_mb(h1_integrals(1)+icount)
                icount = icount + 1
             end do
-            call ga_sync()
          end do
-         call Parallel_Vector_SumAll(nnall,dbl_mb(h1_integrals(1)))
-
-         if (oprint) then
-            write(luout,*) "begin_one_electron_integrals"
-            icount = 0
-            do i=1,nall
-               do j=i,nall
-                  write(luout,'(I5,I5,F21.10)') 
-     >            j,i,dbl_mb(h1_integrals(1)+icount)
-                  icount = icount + 1
-               end do
-            end do
-            write(luout,*) "end_one_electron_integrals"
+         write(luout,*) "end_one_electron_integrals"
+      end if
+
+      !*** generate 2e integrals ***
+      iicount = 0
+      do ij=1,nnall
+         i = int_mb(ipackm(1)+ij-1)
+         j = int_mb(jpackm(1)+ij-1)
+         call psi_fetch_orbi_replicated(i,dcpl_mb(orbi(1)))
+         call Pack_c_unpack(1,   dcpl_mb(orbi(1)))
+         call D3dB_cr_pfft3b(1,1,dcpl_mb(orbi(1)))
+         call psi_fetch_orbi_replicated(j,dcpl_mb(orbj(1)))
+         call Pack_c_unpack(1,   dcpl_mb(orbj(1)))
+         call D3dB_cr_pfft3b(1,1,dcpl_mb(orbj(1)))
+
+*        **** generate dnij for Vij  ****
+         if (version.eq.4) then
+            call D3dB_rr_Mul(1,dcpl_mb(orbi(1)),
+     >                       dcpl_mb(orbj(1)), 
+     >                       dcpl_mb(dnij(1)))
+            call D3dB_r_SMul1(1,scal2,dcpl_mb(dnij(1)))
+            call coulomb2_v(dcpl_mb(dnij(1)),dcpl_mb(vij(1)))
+         else
+            call D3dB_rr_Mul(1,dcpl_mb(orbi(1)),
+     >                         dcpl_mb(orbj(1)), 
+     >                         dcpl_mb(dnij(1)))
+            call D3dB_r_SMul1(1,scal2,dcpl_mb(dnij(1)))
+            call D3dB_r_SMul1(1,scal1,dcpl_mb(dnij(1)))
+            call D3dB_rc_fft3f(1,dcpl_mb(dnij(1)))
+            call Pack_c_pack(0,dcpl_mb(dnij(1)))
+
+            call coulomb_v(dcpl_mb(dnij(1)),dcpl_mb(vhij(1)))
+            call Pack_c_unpack(0,dcpl_mb(vhij(1)))
+            call D3dB_cr_fft3b(1,dcpl_mb(vhij(1)))
+
+            call coulomb_screened_v(dcpl_mb(dnij(1)),dcpl_mb(vij(1)))
+            call Pack_c_unpack(0,dcpl_mb(vij(1)))
+            call D3dB_cr_fft3b(1,dcpl_mb(vij(1)))
          end if
 
-         !*** generate 2e integrals ***
-         iicount = 0
-         do ij=1,nnall
-            i = int_mb(ipackm(1)+ij-1)
-            j = int_mb(jpackm(1)+ij-1)
-            call psi_fetch_orbi_replicated(i,dcpl_mb(orbi(1)))
+         do kl=ij,nnall
+            k = int_mb(ipackm(1)+kl-1)
+            l = int_mb(jpackm(1)+kl-1)
+            call psi_fetch_orbi_replicated(k,dcpl_mb(orbi(1)))
             call Pack_c_unpack(1,   dcpl_mb(orbi(1)))
             call D3dB_cr_pfft3b(1,1,dcpl_mb(orbi(1)))
-            call psi_fetch_orbi_replicated(j,dcpl_mb(orbj(1)))
+            call psi_fetch_orbi_replicated(l,dcpl_mb(orbj(1)))
             call Pack_c_unpack(1,   dcpl_mb(orbj(1)))
             call D3dB_cr_pfft3b(1,1,dcpl_mb(orbj(1)))
 
-*           **** generate dnij for Vij  ****
             call D3dB_rr_Mul(1,dcpl_mb(orbi(1)),
      >                         dcpl_mb(orbj(1)), 
      >                         dcpl_mb(dnij(1)))
             call D3dB_r_SMul1(1,scal2,dcpl_mb(dnij(1)))
-            call coulomb2_v(dcpl_mb(dnij(1)),dcpl_mb(vij(1)))
-
-
-            do kl=ij,nnall
-               k = int_mb(ipackm(1)+kl-1)
-               l = int_mb(jpackm(1)+kl-1)
-               call psi_fetch_orbi_replicated(k,dcpl_mb(orbi(1)))
-               call Pack_c_unpack(1,   dcpl_mb(orbi(1)))
-               call D3dB_cr_pfft3b(1,1,dcpl_mb(orbi(1)))
-               call psi_fetch_orbi_replicated(l,dcpl_mb(orbj(1)))
-               call Pack_c_unpack(1,   dcpl_mb(orbj(1)))
-               call D3dB_cr_pfft3b(1,1,dcpl_mb(orbj(1)))
-
-               call D3dB_rr_Mul(1,dcpl_mb(orbi(1)),
-     >                            dcpl_mb(orbj(1)), 
-     >                            dcpl_mb(dnij(1)))
-               call D3dB_r_SMul1(1,scal2,dcpl_mb(dnij(1)))
 
+            if (version .eq. 4) then
                call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),e2)
                !e2 = 0.5d0*e2*dv
                e2 = e2*dv
                dbl_mb(h2_integrals(1)+iicount) = e2
-            
-               !write(*,*) "i,j,k,l,e2=",i,j,k,l,e2
-               iicount = iicount + 1
-            end do
+
+            else 
+               if (i.eq.j .and. k.eq.l) then
+                  call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vhij(1)),
+     >                             e2h)
+                  e2h = e2h*dv
+                  call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),
+     >                             e2)
+                  e2 = e2*dv
+                  e2 = 2.0d0*e2h - e2
+                  dbl_mb(h2_integrals(1)+iicount) = e2
+               else if (i.eq.j .and. k.ne.l) then
+                  call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vhij(1)),
+     >                             e2h)
+                  e2h = e2h*dv
+                  call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),
+     >                             e2)
+                  e2 = e2*dv
+                  e2 = 2.0d0*e2h - e2
+                  dbl_mb(h2_integrals(1)+iicount) = e2
+               else if (i.ne.j .and. k.eq.l) then
+                  call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vhij(1)),
+     >                             e2h)
+                  e2h = e2h*dv
+                  call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),
+     >                             e2)
+                  e2 = e2*dv
+                  e2 = 2.0d0*e2h - e2
+                  dbl_mb(h2_integrals(1)+iicount) = e2
+               else
+                  call D3dB_rr_dot(1,dcpl_mb(dnij(1)),dcpl_mb(vij(1)),
+     >                             e2)
+                  e2 = e2*dv
+                  dbl_mb(h2_integrals(1)+iicount) = e2
+               end if
+            end if
+
+            !write(*,*) "i,j,k,l,e2=",i,j,k,l,e2
+            iicount = iicount + 1
          end do
+      end do
 
 
-         if (oprint) then
-            write(luout,*)
-            write(luout,*) "begin_two_electron_integrals"
-            iicount = 0
-            do ij=1,nnall
-               i = int_mb(ipackm(1)+ij-1)
-               j = int_mb(jpackm(1)+ij-1)
-               do kl=ij,nnall
-                  k = int_mb(ipackm(1)+kl-1)
-                  l = int_mb(jpackm(1)+kl-1)
-                  write(luout,'(I5,I5,I5,I5,F20.10)') 
-     >            j,i,l,k,dbl_mb(h2_integrals(1)+iicount)
-                  iicount = iicount + 1
-               end do
+      if (oprint) then
+         write(luout,*)
+         write(luout,*) "begin_two_electron_integrals"
+         iicount = 0
+         do ij=1,nnall
+            i = int_mb(ipackm(1)+ij-1)
+            j = int_mb(jpackm(1)+ij-1)
+            do kl=ij,nnall
+               k = int_mb(ipackm(1)+kl-1)
+               l = int_mb(jpackm(1)+kl-1)
+               write(luout,'(I5,I5,I5,I5,F20.10)') 
+     >         j,i,l,k,dbl_mb(h2_integrals(1)+iicount)
+               iicount = iicount + 1
             end do
-            write(luout,*) "end_two_electron_integrals"
-            write(luout,*)
-         end if
+         end do
+         write(luout,*) "end_two_electron_integrals"
+         write(luout,*)
 
+      end if
 
-*        **** deallocate memory from heap ****
-         value = BA_free_heap(vij(2))
-         value = value.and.BA_free_heap(dnij(2))
-         value = value.and.BA_free_heap(orbi(2))
-         value = value.and.BA_free_heap(orbj(2))
-         value = value.and.BA_free_heap(h1_integrals(2))
-         value = value.and.BA_free_heap(h2_integrals(2))
-         value = value.and.BA_free_heap(ipackm(2))
-         value = value.and.BA_free_heap(jpackm(2))
-         if (.not. value)
+*     **** deallocate memory from heap ****
+      value = BA_free_heap(vij(2))
+      value = value.and.BA_free_heap(dnij(2))
+      value = value.and.BA_free_heap(vhij(2))
+      value = value.and.BA_free_heap(orbi(2))
+      value = value.and.BA_free_heap(orbj(2))
+      value = value.and.BA_free_heap(h1_integrals(2))
+      value = value.and.BA_free_heap(h2_integrals(2))
+      value = value.and.BA_free_heap(ipackm(2))
+      value = value.and.BA_free_heap(jpackm(2))
+      if (.not. value)
      >   call errquit('psi_2q_integrals:error freeing heap',1,MA_ERR)
-      end if
 
       return
       end
 
+
+
       subroutine psi_fetch_orbi_replicated(i,orbi)
       implicit none
       integer i
@@ -10655,4 +12114,26 @@ subroutine psi_fetch_orbj_indx(j,orbj_indx,pj)
       return
       end
 
+*     ***********************************
+*     *                                 *
+*     *         psi_get_psi_ptr         *
+*     *                                 *
+*     ***********************************
+      integer function psi_get_psi_ptr(i)
+      implicit none
+      integer i
+
+#include "psi.fh"
+
+      if (i.eq.1) then
+         psi_get_psi_ptr = psi1(1)
+      else
+         psi_get_psi_ptr = psi2(1)
+      end if
+
+      return
+      end
+
+
+
 
diff --git a/src/nwpw/pspw/lib/psi/psi.fh b/src/nwpw/pspw/lib/psi/psi.fh
index f0b25c7db59..19234e34030 100644
--- a/src/nwpw/pspw/lib/psi/psi.fh
+++ b/src/nwpw/pspw/lib/psi/psi.fh
@@ -32,6 +32,12 @@
      >                      hml_excited,eig_excited,
      >                      ne_excited,neq_excited
 
+      integer psi1_pertab(2),psi2_pertab(2)
+      integer hml_pertab(2), eig_pertab(2)
+      common / qpsi_block / psi1_pertab,psi2_pertab,
+     >                      hml_pertab,eig_pertab
+
+
 *     **** psi smearing block ****
       integer smearoccupation,smeartype
       real*8 smearfermi(2),smearcorrection,smearkT
diff --git a/src/nwpw/pspw/lib/psi/psi_new.F b/src/nwpw/pspw/lib/psi/psi_new.F
index 593b2b73173..e550a41e40b 100644
--- a/src/nwpw/pspw/lib/psi/psi_new.F
+++ b/src/nwpw/pspw/lib/psi/psi_new.F
@@ -247,3 +247,75 @@ subroutine epsi_new()
       return
       end
 
+
+*     ***********************************
+*     *                                 *
+*     *           qpsi_new              *
+*     *                                 *
+*     ***********************************
+
+* qpsi are used for the perturbative wavefunctions
+
+      subroutine qpsi_new()
+      implicit none
+
+#include "bafdecls.fh"
+#include "btdb.fh"
+
+*    *** local variables ***
+      logical success,adjust_skip
+      integer ispin,ne(2)
+      integer version,rtdb
+      integer ngrid(3)
+      real*8  unita(3,3)
+      character*50 filename
+
+*     ***** local functions ****
+      character*50 control_input_qpsi
+      external     control_input_qpsi
+      double precision control_unita
+      external         control_unita
+      integer  control_ngrid,control_ispin,control_excited_ne
+      external control_ngrid,control_ispin,control_excited_ne
+      integer  control_rtdb,control_version
+      external control_rtdb,control_version
+      logical  qpsi_filefind
+      external qpsi_filefind
+      integer  psi_ispin,psi_ne
+      external psi_ispin,psi_ne
+
+      filename = control_input_qpsi()
+      version = control_version()
+      ngrid(1) = control_ngrid(1)
+      ngrid(2) = control_ngrid(2)
+      ngrid(3) = control_ngrid(3)
+      unita(1,1) = control_unita(1,1)
+      unita(2,1) = control_unita(2,1)
+      unita(3,1) = control_unita(3,1)
+      unita(1,2) = control_unita(1,2)
+      unita(2,2) = control_unita(2,2)
+      unita(3,2) = control_unita(3,2)
+      unita(1,3) = control_unita(1,3)
+      unita(2,3) = control_unita(2,3)
+      unita(3,3) = control_unita(3,3)
+
+      ispin = psi_ispin()
+      ne(1) = psi_ne(1)
+      ne(2) = psi_ne(2)
+
+      rtdb = control_rtdb()
+      if (.not.btdb_get(rtdb,
+     >         'nwpw:adjust_skip',mt_log,1,adjust_skip))
+     >   adjust_skip = .false.
+      if (qpsi_filefind().and.(.not.adjust_skip)) then
+         call wvfnc_adjust(filename,ispin,ne)
+      else
+         call wvfnc_new(filename,
+     >                  version,
+     >                  ngrid,
+     >                  unita,
+     >                  ispin,
+     >                  ne,.false.)
+      end if
+      return
+      end
diff --git a/src/nwpw/pspw/lib/psi/psi_read.F b/src/nwpw/pspw/lib/psi/psi_read.F
index dd4649c8e76..e2a759feabf 100644
--- a/src/nwpw/pspw/lib/psi/psi_read.F
+++ b/src/nwpw/pspw/lib/psi/psi_read.F
@@ -569,3 +569,180 @@ subroutine psi_read_noocc(ispin,ne,psi2)
       return
       end
 
+
+
+*     ***********************************
+*     *                                 *
+*     *           qpsi_read             *
+*     *                                 *
+*     ***********************************
+      subroutine qpsi_read(ispin,ne,psi2)
+      implicit none
+      integer ispin,ne(2)
+      double complex psi2(*)
+      integer occupation
+
+#include "bafdecls.fh"
+#include "btdb.fh"
+#include "util.fh"
+#include "errquit.fh"
+#include "stdio.fh"
+
+*    *** local variables ***
+      integer version,l,rtdb
+      integer nfft3d,npack1
+      integer nfft(3)
+      real*8  unita(3,3)
+      character*50 filename
+      character*255 full_filename
+
+      integer MASTER,taskid,taskid_i,taskid_j,taskid_p,com_p
+      parameter(MASTER=0)
+      integer n,q,pj
+      integer msglen
+
+c     complex*16 tmp(*)
+      integer tmp(2),tmp2(2)
+      logical value,psi_nolattice,lprint,pio
+
+*     ***** local functions ****
+      character*50 control_input_qpsi
+      external     control_input_qpsi
+      double precision control_unita
+      external         control_unita
+      integer  control_ngrid,control_rtdb
+      external control_ngrid,control_rtdb
+      logical  control_print,control_parallel_io
+      external control_print,control_parallel_io
+
+      call nwpw_timing_start(50)
+      call Parallel_taskid(taskid)
+      call Parallel2d_taskid_i(taskid_i)
+      call Parallel2d_taskid_j(taskid_j)
+      call D3dB_nfft3d(1,nfft3d)
+      call Pack_npack(1,npack1)
+
+      pio = control_parallel_io()
+      if (pio) then
+         taskid_p = taskid_i
+         com_p = 1
+      else
+         taskid_p = taskid
+         com_p = 0
+      end if
+
+      lprint= ((taskid.eq.MASTER).and.control_print(print_low))
+
+
+      value = BA_push_get(mt_dcpl,nfft3d,'tmp',tmp(2),tmp(1))
+      if (.not.value) call errquit('out of stack memory',0, MA_ERR)
+
+      value = BA_push_get(mt_dcpl,nfft3d,'tmp2',tmp2(2),tmp2(1))
+       if (.not.value) call errquit('qpsi_read:pushing stack',0, MA_ERR)
+
+*     **** open ELCIN binary file ****
+      if (taskid_p.eq.MASTER) then
+         filename = control_input_qpsi()
+         full_filename = filename
+         call util_file_name_resolve(full_filename, .false.)
+
+         l = index(full_filename,' ') -1
+         if (lprint) write(LuOut,1210) full_filename(1:l)
+ 1210    FORMAT(/' input psi filename:',A)
+
+         call openfile(5,full_filename,l,'r',l)
+         call iread(5,version,1)
+         call iread(5,nfft,3)
+         call dread(5,unita,9)
+         call iread(5,ispin,1)
+         call iread(5,ne,2)
+         call iread(5,occupation,1)
+      end if
+
+
+c     **** send header to all nodes ****
+      msglen = 1
+      call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,version)
+      msglen = 3
+      call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,nfft)
+      msglen = 9
+      call Parallela_Brdcst_values(com_p,MASTER,msglen,unita)
+      msglen = 1
+      call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ispin)
+      msglen = 2
+      call Parallela_Brdcst_ivalues(com_p,MASTER,msglen,ne)
+
+
+*     ***** Error checking ****
+      if (version.eq.5) then
+       call errquit('Error cannot read band structure wavefunctions',1,
+     &       INPUT_ERR)
+      end if
+
+      if ( (nfft(1).ne.control_ngrid(1)) .or.
+     >     (nfft(2).ne.control_ngrid(2)) .or.
+     >     (nfft(3).ne.control_ngrid(3)) ) then
+        if (taskid.eq.MASTER) then
+        write(LuOut,*) "nfft :",nfft
+        write(LuOut,*) "ngrid:",control_ngrid(1),
+     >                      control_ngrid(2),
+     >                      control_ngrid(3)
+        end if
+        call errquit('Error reading wavefunctions - bad grid', 2,
+     &       INPUT_ERR)
+      end if
+
+      rtdb = control_rtdb()
+      if (.not.btdb_get(rtdb,'nwpw:psi_nolattice',
+     >                  mt_log,1,psi_nolattice))
+     >   psi_nolattice = .true.
+
+      if (.not.psi_nolattice) then
+      if ( (unita(1,1).ne.control_unita(1,1)) .or.
+     >     (unita(2,1).ne.control_unita(2,1)) .or.
+     >     (unita(3,1).ne.control_unita(3,1)) .or.
+     >     (unita(1,2).ne.control_unita(1,2)) .or.
+     >     (unita(2,2).ne.control_unita(2,2)) .or.
+     >     (unita(3,2).ne.control_unita(3,2)) .or.
+     >     (unita(1,3).ne.control_unita(1,3)) .or.
+     >     (unita(2,3).ne.control_unita(2,3)) .or.
+     >     (unita(3,3).ne.control_unita(3,3)) ) then
+        call errquit('Error reading qwavefunctions - bad lattice', 3,
+     &       INPUT_ERR)
+      end if
+      end if
+
+
+*     *** read in 3d blocks ***
+      do n=1,(ne(1)+ne(2))
+         call Dneall_ntoqp(n,q,pj)
+
+         if (pio) then
+            call D3dB_c_read_pio(1,5,dcpl_mb(tmp2(1)),
+     >                               dcpl_mb(tmp(1)),pj)
+         else
+            call D3dB_c_read(1,5,dcpl_mb(tmp2(1)),
+     >                           dcpl_mb(tmp(1)),pj)
+         end if
+         if (pj.eq.taskid_j) then
+            call Pack_c_pack(1,dcpl_mb(tmp2(1)))
+            call Pack_c_Copy(1,dcpl_mb(tmp2(1)),psi2(1+(q-1)*npack1))
+         end if
+      end do
+
+*     *** close ELCIN binary file ***
+      if (taskid_p.eq.MASTER) then
+        call closefile(5)
+      end if
+
+      value = BA_pop_stack(tmp2(2))
+      value = value.and.BA_pop_stack(tmp(2))
+      if (.not.value) call errquit('qpsi_read:popping stack',4,MA_ERR)
+
+
+      call nwpw_timing_end(50)
+      return
+      end
+
+
+
diff --git a/src/nwpw/pspw/lib/psi/psi_write.F b/src/nwpw/pspw/lib/psi/psi_write.F
index 4547a8141c4..dace663a94f 100644
--- a/src/nwpw/pspw/lib/psi/psi_write.F
+++ b/src/nwpw/pspw/lib/psi/psi_write.F
@@ -481,3 +481,152 @@ subroutine psi_write_noocc(ispin,ne,psi2)
       return
       end
 
+
+
+
+*     ***********************************
+*     *                                 *
+*     *            qpsi_write           *
+*     *                                 *
+*     ***********************************
+      subroutine qpsi_write(ispin,ne,psi2)
+      implicit none
+      integer ispin,ne(2)
+      double complex psi2(*)
+      integer occupation
+
+#include "bafdecls.fh"
+#include "util.fh"
+#include "stdio.fh"
+#include "errquit.fh"
+
+*    *** local variables ***
+      integer version,l
+      integer nfft3d,npack1
+      integer nfft(3)
+      real*8  unita(3,3)
+      character*50 filename
+      character*255 full_filename
+
+      integer MASTER,taskid,taskid_i,taskid_j,taskid_p,com_p
+      parameter(MASTER=0)
+      integer n,q,pj
+
+c     complex*16 tmp(*)
+      integer tmp(2),tmp2(2)
+      logical value,lprint,pio,doflush
+
+*     ***** local functions ****
+      character*50 control_output_qpsi
+      external     control_output_qpsi
+      double precision control_unita
+      external         control_unita
+      integer  control_ngrid,control_version
+      external control_ngrid,control_version
+      logical  control_print,control_parallel_io
+      external control_print,control_parallel_io
+
+      call nwpw_timing_start(50)
+      call Parallel_taskid(taskid)
+      call Parallel2d_taskid_i(taskid_i)
+      call Parallel2d_taskid_j(taskid_j)
+      call D3dB_nfft3d(1,nfft3d)
+      call Pack_npack(1,npack1)
+
+      doflush = .false.
+      pio = control_parallel_io()
+      if (pio) then
+         taskid_p = taskid_i
+         com_p = 1
+      else
+         taskid_p = taskid
+         com_p = 0
+      end if
+
+      lprint= ((taskid.eq.MASTER).and.control_print(print_low))
+
+      value = BA_push_get(mt_dcpl,nfft3d,'tmp',tmp(2),tmp(1))
+      value = value.and.
+     >        BA_push_get(mt_dcpl,nfft3d,'tmp2',tmp2(2),tmp2(1))
+      if (.not. value)
+     > call errquit('qpsi_write:out of stack memory',0,MA_ERR)
+
+      version = control_version()
+      nfft(1) = control_ngrid(1)
+      nfft(2) = control_ngrid(2)
+      nfft(3) = control_ngrid(3)
+
+      unita(1,1) = control_unita(1,1)
+      unita(2,1) = control_unita(2,1)
+      unita(3,1) = control_unita(3,1)
+      unita(1,2) = control_unita(1,2)
+      unita(2,2) = control_unita(2,2)
+      unita(3,2) = control_unita(3,2)
+      unita(1,3) = control_unita(1,3)
+      unita(2,3) = control_unita(2,3)
+      unita(3,3) = control_unita(3,3)
+
+*     **** open ELCIN binary file ****
+      if (taskid_p.eq.MASTER) then
+         filename = control_output_qpsi()
+
+         full_filename = filename
+         call util_file_name_resolve(full_filename, .false.)
+         l = index(full_filename,' ') -1
+         if (lprint) write(LuOut,1210) full_filename(1:l)
+ 1210    FORMAT(/' output qpsi filename:',A)
+
+         doflush = .true.
+         call openfile(6,full_filename,l,'w',l)
+         if (taskid.eq.MASTER) then
+            call iwrite(6,version,1)
+            call iwrite(6,nfft,3)
+            call dwrite(6,unita,9)
+            call iwrite(6,ispin,1)
+            call iwrite(6,ne,2)
+            occupation = -1
+            call iwrite(6,occupation,1)
+         else
+            if (pio) then
+               call ishift_fileptr(6,4)
+               call dshift_fileptr(6,9)
+               call ishift_fileptr(6,4)
+            end if
+         end if
+      end if
+
+*     *** write out 3d blocks ***
+      do n=1,(ne(1)+ne(2))
+         call Dneall_ntoqp(n,q,pj)
+         if (pj.eq.taskid_j) then
+           call Pack_c_Copy(1,psi2(1+(q-1)*npack1),dcpl_mb(tmp2(1)))
+           call Pack_c_unpack(1,dcpl_mb(tmp2(1)))
+         end if
+         if (pio) then
+            call D3dB_c_write_pio(1,6,dcpl_mb(tmp2(1)),
+     >                                dcpl_mb(tmp(1)),pj)
+         else
+            call D3dB_c_write(1,6,dcpl_mb(tmp2(1)),
+     >                            dcpl_mb(tmp(1)),pj)
+         end if
+      end do
+
+*     **** flush the filepointers ****
+      if (pio.and.doflush) call flush_fileptr(6)
+
+
+*     *** close ELCIN binary file ***
+      call ga_sync()
+      if (taskid_p.eq.MASTER) then
+        call closefile(6)
+      end if
+      call ga_sync()
+
+      value =           BA_pop_stack(tmp2(2))
+      value = value.and.BA_pop_stack(tmp(2))
+      if (.not. value)
+     > call errquit('qpsi_write:error popping stack',0,MA_ERR)
+
+      call nwpw_timing_end(50)
+      return
+      end
diff --git a/src/nwpw/pspw/lib/psp/psp.F b/src/nwpw/pspw/lib/psp/psp.F
index c4383d826b9..b919523c2d7 100644
--- a/src/nwpw/pspw/lib/psp/psp.F
+++ b/src/nwpw/pspw/lib/psp/psp.F
@@ -338,7 +338,10 @@ subroutine psp_set_vc(vcin)
 #include "bafdecls.fh"
 #include "psp.fh"
 
+*     **** local varaiables ****
       logical  periodic
+
+*     **** external functions ****
       integer  control_version
       external control_version
 
@@ -2039,6 +2042,7 @@ subroutine v_local(vl_out,move,dng,fion)
 
       end do
 
+
       if (np_j.gt.1) then
          call D1dB_Vector_SumAll(2*npack0,vl_out)
       end if
@@ -3274,8 +3278,8 @@ subroutine v_nonlocal(ispin,ne,psi1,psi2,move,fion,
      >  call errquit('v_nonlocal:out of stack',0, MA_ERR)
 
       if (move) then
-       value = value.and.BA_push_get(mt_dbl,npack1,
-     >                               'xtmp',xtmp(2),xtmp(1))
+c       value = value.and.BA_push_get(mt_dbl,npack1,
+c     >                               'xtmp',xtmp(2),xtmp(1))
        value = value.and.BA_push_get(mt_dbl,3*nn,'sum',sum(2),sum(1))
        if (.not. value) 
      >  call errquit('v_nonlocal:out of stack',1,MA_ERR)
@@ -3289,6 +3293,7 @@ subroutine v_nonlocal(ispin,ne,psi1,psi2,move,fion,
       scal = 1.0d0/(omega)
 
 
+
       call nwpw_timing_start(56) 
       jp = 0
       do ip=1,nion_prj_indx
@@ -3324,7 +3329,6 @@ subroutine v_nonlocal(ispin,ne,psi1,psi2,move,fion,
                call Pack_tc_iMul(1,dbl_mb(shift),
      >                            dcpl_mb(exi(1)),
      >                            dcpl_mb(prjtmp(1)+(l-1)*npack1))
-
             end if
 c            call Pack_cc_indot(1,nn,
 c     >                       psi1,
@@ -3335,8 +3339,14 @@ subroutine v_nonlocal(ispin,ne,psi1,psi2,move,fion,
 c     >                   dcpl_mb(prjtmp(1)),
 c     >                   dbl_mb(sw1t(1)+(jp-1)*nn+tid*nn*n_prj_indx))
          end do
+
+
          call nwpw_timing_end(58) 
          call nwpw_timing_start(59) 
+c         call Pack_cc_indot_thread(1,nn,nproj,
+c     >                   psi1,
+c     >                   dcpl_mb(prjtmp(1)),
+c     >                   dbl_mb(sw1t(1)+jpl*nn+tid*nn*n_prj_indx))
          call Pack_cc_indot_thread(1,nn,nproj,
      >                   psi1,
      >                   dcpl_mb(prjtmp(1)),
@@ -3351,10 +3361,13 @@ subroutine v_nonlocal(ispin,ne,psi1,psi2,move,fion,
      >           dbl_mb(sw1t(1)+tid*nn*n_prj_indx),1,
      >           dbl_mb(sw1a(1)),1)
 !$OMP END CRITICAL
+!$OMP BARRIER
       call D3dB_Vector_SumAll(nn*n_prj_indx,dbl_mb(sw1a(1)))
       call nwpw_timing_end(56) 
 
 
+
+
 *     **** Compute sw2  ****
       eh_atom = 0.0d0
       do ip=1,nion_prj_indx
@@ -3515,18 +3528,27 @@ subroutine v_nonlocal(ispin,ne,psi1,psi2,move,fion,
               nproj = int_mb(nproj_prj_indx(1)+ip-1)
 
               do l=1,nproj
-                 do n=1,nn
-                    call Pack_cct_iconjgMul(1,
-     >                                 dcpl_mb(prjtmp(1)+l1*npack1),
-     >                                 psi1(1+(n-1)*npack1),
-     >                                 dbl_mb(xtmp(1)))
-                   call Pack_tt_idot(1,dbl_mb(G(1)),dbl_mb(xtmp(1)),
-     >                               dbl_mb(sum(1)+3*(n-1)))
-                   call Pack_tt_idot(1,dbl_mb(G(2)),dbl_mb(xtmp(1)),
-     >                               dbl_mb(sum(1)+1+3*(n-1)))
-                   call Pack_tt_idot(1,dbl_mb(G(3)),dbl_mb(xtmp(1)),
-     >                               dbl_mb(sum(1)+2+3*(n-1)))
-                 end do
+                 call Pack_ch3t_i3ndot(1,
+     >                        dcpl_mb(prjtmp(1)+l1*npack1),
+     >                        nn,psi1,
+     >                        dbl_mb(G(1)),
+     >                        dbl_mb(G(2)),
+     >                        dbl_mb(G(3)),
+     >                        dbl_mb(sum(1)))
+
+c                 do n=1,nn
+c                    call Pack_cct_iconjgMul(1,
+c     >                                dcpl_mb(prjtmp(1)+l1*npack1),
+c     >                                psi1(1+(n-1)*npack1),
+c     >                                dbl_mb(xtmp(1)))
+c                   call Pack_tt_idot(1,dbl_mb(G(1)),dbl_mb(xtmp(1)),
+c     >                              dbl_mb(sum(1)+3*(n-1)))
+c                   call Pack_tt_idot(1,dbl_mb(G(2)),dbl_mb(xtmp(1)),
+c     >                              dbl_mb(sum(1)+1+3*(n-1)))
+c                   call Pack_tt_idot(1,dbl_mb(G(3)),dbl_mb(xtmp(1)),
+c     >                               dbl_mb(sum(1)+2+3*(n-1)))
+c                 end do
+
                  call D3dB_Vector_SumAll(3*(nn),dbl_mb(sum(1)))
 
                  !**** fractional weighting ****
@@ -3543,7 +3565,6 @@ subroutine v_nonlocal(ispin,ne,psi1,psi2,move,fion,
                   end do
 !$OMP END DO
                  end if
- 
 !OMP BARRIER
 
                  ff(1) =2.0d0*ddot(nn,dbl_mb(sw2a(1)+(swstart+l1)*nn),1,
@@ -3559,7 +3580,6 @@ subroutine v_nonlocal(ispin,ne,psi1,psi2,move,fion,
                  fion(2,ii) = fion(2,ii)  + ff(2)*(3-ispin)
                  fion(3,ii) = fion(3,ii)  + ff(3)*(3-ispin)
 !$OMP END MASTER
-!$OMP BARRIER
 
                  l1 = l1 + 1
               end do !** l **
@@ -3567,6 +3587,7 @@ subroutine v_nonlocal(ispin,ne,psi1,psi2,move,fion,
          end if !** move **
 
       end do
+!OMP BARRIER
 
       value = .true.
       if (move) then
@@ -3576,7 +3597,7 @@ subroutine v_nonlocal(ispin,ne,psi1,psi2,move,fion,
      >    call nwpw_compcharge_F_multipole_all(ispin,dbl_mb(zv(1)),fion)
 
          value = value.and.BA_pop_stack(sum(2))
-         value = value.and.BA_pop_stack(xtmp(2))
+         !value = value.and.BA_pop_stack(xtmp(2))
       end if
 
       value = value.and.BA_pop_stack(exi(2))
diff --git a/src/nwpw/pspw/makepsi/band_reformat_c_wvfnc.F b/src/nwpw/pspw/makepsi/band_reformat_c_wvfnc.F
index ccfb23d894e..89af126e828 100644
--- a/src/nwpw/pspw/makepsi/band_reformat_c_wvfnc.F
+++ b/src/nwpw/pspw/makepsi/band_reformat_c_wvfnc.F
@@ -300,6 +300,161 @@ logical function  band_reformat_c_ewvfnc()
 
 
 
+      logical function  band_reformat_c_qwvfnc()
+      implicit none
+
+#include "bafdecls.fh"
+#include "errquit.fh"
+#include "util.fh"
+
+*     **** local variables ****
+      logical value,mprint,hprint
+      character*50 wavefunction_filename,filename
+      character*255 full_filename,full_filename2
+      character*255 full_filename3
+      integer version,ierr
+      integer ne(2),ispin,neall
+      integer ngrid(3)
+      integer cfull(2),cfull_in(2)
+      integer nfft3d,n2ft3d,nfft3d_in
+      integer n,l,nb,nbrill,occupation
+
+      double precision unita(3,3)
+
+*     ***** local functions ****
+      logical  control_print
+      external control_print
+
+      character*50 control_input_qpsi
+      external     control_input_qpsi
+
+      value = .false.
+      hprint = control_print(print_high)
+      mprint = control_print(print_medium)
+
+      version = 5  ! or 4
+
+      wavefunction_filename = control_input_qpsi()
+      call util_file_name_noprefix(wavefunction_filename,
+     >                    .false.,
+     >                    .false.,
+     >                    full_filename)
+
+      l = index(full_filename,' ') - 1
+      call openfile(5,full_filename,l,'r',l)
+      call iread(5,version,1)
+      call iread(5,ngrid,3)
+      call dread(5,unita,9)
+      call iread(5,ispin,1)
+      call iread(5,ne,2)
+      call iread(5,nbrill,1)
+      call iread(5,occupation,1)
+
+      version = 3  ! or 4
+      l = index(wavefunction_filename,' ') - 1
+      filename = wavefunction_filename(1:l)//".junk"
+      call util_file_name_noprefix(filename,
+     >                    .false.,
+     >                    .false.,
+     >                    full_filename2)
+
+      l = index(full_filename2,' ') - 1
+      call openfile(6,full_filename2,l,'w',l)
+      call iwrite(6,version,1)
+      call iwrite(6,ngrid,3)
+      call dwrite(6,unita,9)
+      call iwrite(6,ispin,1)
+      call iwrite(6,ne,2)
+c      call iwrite(6,nbrill,1)
+      call iwrite(6,occupation,1)
+
+       nfft3d = ( ngrid(1)/2+1)*ngrid(2)*ngrid(3)
+       n2ft3d = 2* nfft3d
+       nfft3d_in =  ngrid(1)*ngrid(2)*ngrid(3)
+
+      if (mprint) then
+      write(*,*)
+      write(*,*)
+     > '+ converting q wavefunctions from band format to pspw format'
+      end if
+
+
+      l = index(wavefunction_filename,' ') - 1
+      filename = wavefunction_filename(1:l)//".band"
+      call util_file_name_noprefix(filename,
+     >                    .false.,
+     >                    .false.,
+     >                    full_filename3)
+
+      if (mprint) then
+      write(*,109) wavefunction_filename
+      write(*,110) filename
+      end if
+  109 format(' filename converted    : ',A)
+  110 format(' band filename moved to: ',A)
+
+      neall = ne(1) + ne(2)
+*     ***** allocate wavefunction memory ****
+      value = BA_alloc_get(mt_dcpl,nfft3d,
+     >                     'cfull',cfull(2),cfull(1))
+      value = value.and.
+     >        BA_alloc_get(mt_dcpl,nfft3d_in,
+     >                     'cfull_in',cfull_in(2),cfull_in(1))
+      if (.not.value)
+     > call errquit("band_reformat_c_qwvfnc:alloc heap",0,MA_ERR)
+
+
+      nb = 1
+      do n=1,neall
+         if (hprint) then
+         write(*,111) "converting ... band qpsi:",n," nb:",nb
+         end if
+  111 format(A,I4,A,I2,A,I4)
+         call  dread(5,dcpl_mb(cfull_in(1)),2*nfft3d_in)
+         call  convert_complex_to_real(ngrid(1),ngrid(2),ngrid(3),
+     >                                 dcpl_mb(cfull_in(1)),
+     >                                 dcpl_mb(cfull(1)))
+         call dwrite(6,dcpl_mb(cfull(1)),n2ft3d)
+      end do
+
+      call closefile(5)
+      call closefile(6)
+      value =           BA_free_heap(cfull(2))
+      value = value.and.BA_free_heap(cfull_in(2))
+      if (.not.value)
+     > call errquit("band_reformat_c_qwvfnc:freeing heap",0,MA_ERR)
+
+c     *** copy junk.wvfncr to wavefunction_filename ****
+      call util_file_copy(full_filename,full_filename3)
+      call util_file_copy(full_filename2,full_filename)
+      call util_file_unlink(full_filename2)
+      IERR=0
+      GO TO 9999
+
+ 9110 IERR=10
+      GO TO 9999
+ 9111 IERR=11
+      GO TO 9999
+
+ 9999 IF(IERR.ne.0) THEN
+        WRITE(6,*) ' JOB HAS BEEN TERMINATED DUE TO CODE=',IERR
+        value = .false.
+      ENDIF
+
+      band_reformat_c_qwvfnc = value
+      return
+      end
+
+
+
+
+
+
+
+
+
+
+
       subroutine convert_complex_to_real(nx,ny,nz,A,B)
       implicit none
       integer nx,ny,nz
diff --git a/src/nwpw/pspw/qmmm/pspw_Q/pspw_Q.F b/src/nwpw/pspw/qmmm/pspw_Q/pspw_Q.F
index 74cfa06d5ef..c1fcee0082e 100644
--- a/src/nwpw/pspw/qmmm/pspw_Q/pspw_Q.F
+++ b/src/nwpw/pspw/qmmm/pspw_Q/pspw_Q.F
@@ -404,7 +404,8 @@ subroutine pspw_Q_fion(nion,nion_qm,katm,psp_zv,amass,
       call Parallel_taskid(taskid)
       dutask = 0
 
-!$OMP DO
+cccc!$OMP DO
+!$OMP SINGLE
       do w1=1,nfrag-1
          if (mod(w1-1,np).eq.taskid) then
          ks1 = indx_frag_start(w1)
@@ -431,7 +432,8 @@ subroutine pspw_Q_fion(nion,nion_qm,katm,psp_zv,amass,
          end if
          !dutask = mod(dutask+1,np)
       end do
-!$OMP END DO
+!$OMP END SINGLE
+cccc!$OMP END DO
 
 c     **** take out MM/MM Coulomb self energy ****
 !$OMP DO
@@ -460,7 +462,7 @@ subroutine pspw_Q_fion(nion,nion_qm,katm,psp_zv,amass,
 
 c     *********************************************
 c     *                                           *
-c     *              pspw_Q_fion_frag_frag           *
+c     *           pspw_Q_fion_frag_frag           *
 c     *                                           *
 c     *********************************************
 
diff --git a/src/nwpw/pspw/qmmm/pspw_qmmm.F b/src/nwpw/pspw/qmmm/pspw_qmmm.F
index a4b702a83dd..e6ecc8e6161 100644
--- a/src/nwpw/pspw/qmmm/pspw_qmmm.F
+++ b/src/nwpw/pspw/qmmm/pspw_qmmm.F
@@ -2512,6 +2512,7 @@ subroutine pspw_qmmm_incell2(r1,r2)
       integer w1,n1,ks1,ia
       real*8  rcm(3),mtotal
 
+!$OMP DO
       do w1=1,nfrag
 c        ia = int_mb(kfrag(1)+w1-1)
 c        if (log_mb(incell_frag(1)+ia-1)) then
@@ -2521,6 +2522,7 @@ subroutine pspw_qmmm_incell2(r1,r2)
         call lattice_incell2_frag(rcm,n1,r1(1,ks1),r2(1,ks1))
 c        end if
       end do
+!$OMP END DO
       return
       end
 
@@ -2551,6 +2553,7 @@ subroutine pspw_qmmm_incell3(r1,r2,r3)
       real*8  rcm(3),mtotal
 
 
+!$OMP DO 
       do w1=1,nfrag
 c        ia = int_mb(kfrag(1)+w1-1)
 c        if (log_mb(incell_frag(1)+ia-1)) then
@@ -2560,6 +2563,7 @@ subroutine pspw_qmmm_incell3(r1,r2,r3)
         call lattice_incell3_frag(rcm,n1,r1(1,ks1),r2(1,ks1),r3(1,ks1))
 c        end if
       end do
+!$OMP END DO
 
       return
       end
diff --git a/src/nwxc/README b/src/nwxc/README
index 956e9ad6496..1d2508bc064 100644
--- a/src/nwxc/README
+++ b/src/nwxc/README
@@ -71,7 +71,7 @@ optimization are:
 2. After 1. the variable set is represented by a single integer and hence it
    is easy to compare them. If in a binary operator the input sets of variables
    are the same then a simpler loop structure can be used.
-3. In binary operations the array indeces can be pre-computed and re-used.
+3. In binary operations the array indices can be pre-computed and re-used.
 4. In some operations quantities can be precalculated and re-used.
 5. In the functionals the code has been optimized for the calculation of the
    energy AND the 1st derivatives. With automatic differentiation the code 
@@ -125,9 +125,9 @@ The results show that whereas the unoptimized code has an overall overhead of
 unoptimized code leaving an overhead of about 20%.
 
 Potential optimization steps 3 and 4 are unlikely to help very much. 
-Precomputing the indeces only helps for higher order derivatives such as in the
+Precomputing the indices only helps for higher order derivatives such as in the
 TDDFT calculations. In the regular energy evaluation we already use stored
-indeces and no further gain can be obtained from that approach. Also, the most
+indices and no further gain can be obtained from that approach. Also, the most
 costly operators are the multiplication and addition operators. In their 
 implementations there are no quantities we can precompute and reuse (this could
 be done for the division and exponentiation but they take relatively little
diff --git a/src/nwxc/maxima/bin/autoxc b/src/nwxc/maxima/bin/autoxc
index c11bd078030..8c877ab8e91 100755
--- a/src/nwxc/maxima/bin/autoxc
+++ b/src/nwxc/maxima/bin/autoxc
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 function usage ()
 {
    cat<<EOF
diff --git a/src/nwxc/maxima/bin/autoxc-Ds b/src/nwxc/maxima/bin/autoxc-Ds
index 06f616c72a3..d796b181ae3 100755
--- a/src/nwxc/maxima/bin/autoxc-Ds
+++ b/src/nwxc/maxima/bin/autoxc-Ds
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 function usage ()
 {
    cat<<EOF
diff --git a/src/nwxc/maxima/bin/call_subroutine.py b/src/nwxc/maxima/bin/call_subroutine.py
index a0b53664a5e..d9989b290d9 100755
--- a/src/nwxc/maxima/bin/call_subroutine.py
+++ b/src/nwxc/maxima/bin/call_subroutine.py
@@ -66,7 +66,7 @@
 #
 #    f(x,y) := (x+y)^2*h(x,y) - x^2*h(x,0) - y^2*h(0,y)
 #
-# so we need to distinguish every invokation based on the arguments passed in.
+# so we need to distinguish every invocation based on the arguments passed in.
 # In addition, in our case, h is actually implemented as a subroutine that
 # returns the function value and the values of the various derivatives. The
 # inputs and outputs are stored in arrays. The steps required are:
@@ -136,6 +136,7 @@ def unwrap_lines(lines_in):
    pattern = re.compile("     [0-9:;<=>?@+]")
    lines_out = []
    longline = ""
+   length = 0
    for line in lines_in:
       length = len(line)
       if pattern.match(line):
@@ -705,6 +706,7 @@ def find_varname(dict,diffstr):
    functional value rather than a derivative and we return e.g. s3f.
    The indicated variable is returned as a string.
    """
+   length = 0
    data = diffstr
    #DEBUG
    #print "find_varname: data:",data
diff --git a/src/optim/neb/bead_list.F b/src/optim/neb/bead_list.F
index 41a39f73742..1db5b2343ef 100644
--- a/src/optim/neb/bead_list.F
+++ b/src/optim/neb/bead_list.F
@@ -1148,9 +1148,9 @@ subroutine create_xyz_file_bead_list(luout,tag,header)
 #include "global.fh"
 
 *     ***** local variables ****
-      logical value
-      integer taglen,i,ii,geom,geomlen,nbeads,nion
-      real*8  energy,q,rxyz(3)
+      logical value,isperiodic
+      integer taglen,i,ii,geom,geomlen,nbeads,nion,i1,i2
+      real*8  energy,q,rxyz(3),amat(3,3),rr
       character*255 rtdb_name,geom_name
       character*2   symbol
       character*16  t,name
@@ -1187,10 +1187,25 @@ subroutine create_xyz_file_bead_list(luout,tag,header)
          value = value.and.geom_rtdb_load(bead_rtdb,
      >                             geom,geom_name(1:geomlen))
          value = value.and.geom_ncent(geom,nion)
+
+         call amatrix_get_bead_list(tag,i,amat)
+         rr = 0.0d0
+         do i2=1,3
+         do i1=1,3
+            rr = rr + dabs(amat(i1,i2))
+         end do
+         end do
+         isperiodic = (rr.gt.3.001d0)
+
  
          if (ga_nodeid().eq.0) then
-         write(luout,*) nion
-         write(luout,*) 'energy=',energy
+            write(luout,*) nion
+            if (isperiodic) then
+               write(luout,'(A,F14.6,A,9F12.6)') 'energy=',energy,
+     >                   ' amatrix=',((amat(i1,i2),i1=1,3),i2=1,3)
+            else
+               write(luout,'(A,F14.6)') 'energy=',energy
+            end if
          end if
          do ii=1,nion       
             value = value.and.geom_cent_get(geom,ii,t,rxyz,q)
@@ -1215,6 +1230,167 @@ subroutine create_xyz_file_bead_list(luout,tag,header)
       return
       end
 
+c     ***************************************************
+c     *                                                 *
+c     *            create_cif_file_bead_list            *
+c     *                                                 *
+c     ***************************************************
+
+c  This routine returns the current energy and coordinates  of bead, i, 
+c from the bead_list labeled 'tag'.
+c
+c     Entry - tag: name of bead list
+c
+c 
+      subroutine create_cif_file_bead_list(luout,tag)
+      implicit none
+      integer luout
+      character*(*) tag
+
+#include "rtdb.fh"
+#include "mafdecls.fh"
+#include "geom.fh"
+#include "global.fh"
+
+*     ***** local variables ****
+      logical value,isperiodic
+      integer taglen,i,ii,geom,geomlen,nbeads,nion,i1,i2
+      real*8  energy,q,rxyz(3),a(3,3),b(3,3),volume
+      real*8  frac(3),aa,bb,cc,pi,d2,alpha,beta,gmma
+
+      character*255 rtdb_name,geom_name
+      character*2   symbol
+      character*16  t,name
+      character*26 dd
+
+      integer bead_rtdb
+      common /bead_list/ bead_rtdb
+
+*     **** external functions ****
+      integer     inp_strlen,size_bead_list
+      character*7 bead_index_name
+      external    inp_strlen,size_bead_list
+      external    bead_index_name
+
+
+      taglen    = inp_strlen(tag)
+      nbeads    = size_bead_list(tag)
+      value = geom_create(geom,'bead_tmp_cif')
+      do i=1,nbeads
+
+         rtdb_name = tag(1:taglen)//bead_index_name(i)//':geom_name'
+         if (.not.rtdb_cget(bead_rtdb,rtdb_name,1,geom_name))
+     >      geom_name = tag(1:taglen)//bead_index_name(i)//':geom'
+         geomlen = inp_strlen(geom_name)
+         value = value.and.geom_rtdb_load(bead_rtdb,
+     >                             geom,geom_name(1:geomlen))
+         value = value.and.geom_ncent(geom,nion)
+
+         call amatrix_get_bead_list(tag,i,a)
+
+         b(1,1) = a(2,2)*a(3,3) - a(3,2)*a(2,3)
+         b(2,1) = a(3,2)*a(1,3) - a(1,2)*a(3,3)
+         b(3,1) = a(1,2)*a(2,3) - a(2,2)*a(1,3)
+         b(1,2) = a(2,3)*a(3,1) - a(3,3)*a(2,1)
+         b(2,2) = a(3,3)*a(1,1) - a(1,3)*a(3,1)
+         b(3,2) = a(1,3)*a(2,1) - a(2,3)*a(1,1)
+         b(1,3) = a(2,1)*a(3,2) - a(3,1)*a(2,2)
+         b(2,3) = a(3,1)*a(1,2) - a(1,1)*a(3,2)
+         b(3,3) = a(1,1)*a(2,2) - a(2,1)*a(1,2)
+         volume = a(1,1)*b(1,1)
+     >          + a(2,1)*b(2,1)
+     >          + a(3,1)*b(3,1)
+
+         volume = 1.0d0/volume
+         call dscal(9,volume,b,1)
+
+*        **** determine a,b,c,alpha,beta,gmma ***
+         pi = 4.0d0*datan(1.0d0)
+         aa = dsqrt(a(1,1)**2 + a(2,1)**2 +a(3,1)**2)
+         bb = dsqrt(a(1,2)**2 + a(2,2)**2 +a(3,2)**2)
+         cc = dsqrt(a(1,3)**2 + a(2,3)**2 +a(3,3)**2)
+
+         d2 = (a(1,2)-a(1,3))**2+(a(2,2)-a(2,3))**2+(a(3,2)-a(3,3))**2
+         alpha = (bb*bb + cc*cc - d2)/(2.0d0*bb*cc)
+         alpha = dacos(alpha)*180.0d0/pi
+
+         d2 = (a(1,3)-a(1,1))**2+(a(2,3)-a(2,1))**2+(a(3,3)-a(3,1))**2
+         beta = (cc*cc + aa*aa - d2)/(2.0d0*cc*aa)
+         beta = dacos(beta)*180.0d0/pi
+
+         d2 = (a(1,1)-a(1,2))**2+(a(2,1)-a(2,2))**2+(a(3,1)-a(3,2))**2
+         gmma = (aa*aa + bb*bb - d2)/(2.0d0*aa*bb)
+         gmma = dacos(gmma)*180.0d0/pi
+
+         if (ga_nodeid().eq.0) then
+
+            call util_date(dd)
+            write(luout,1200)
+            write(luout,1210) dd(1:24)
+            write(luout,1211)
+
+            write(luout,1220) aa * 0.529177d0
+            write(luout,1221) bb * 0.529177d0
+            write(luout,1222) cc * 0.529177d0
+            write(luout,1223) alpha
+            write(luout,1224) beta
+            write(luout,1225) gmma
+
+            write(luout,1230)
+
+            write(luout,1240)
+            write(luout,1241)
+            write(luout,1243)
+            write(luout,1244)
+            write(luout,1245)
+
+
+         end if
+         do ii=1,nion       
+            value = value.and.geom_cent_get(geom,ii,t,rxyz,q)
+            value = value.and. geom_tag_to_element(t,symbol,name,q)
+            frac(1) = b(1,1)*rxyz(1)
+     >              + b(2,1)*rxyz(2)
+     >              + b(3,1)*rxyz(3)
+            frac(2) = b(1,2)*rxyz(1)
+     >              + b(2,2)*rxyz(2)
+     >              + b(3,2)*rxyz(3)
+            frac(3) = b(1,3)*rxyz(1)
+     >              + b(2,3)*rxyz(2)
+     >              + b(3,3)*rxyz(3)
+            if (ga_nodeid().eq.0) write(luout,1250) symbol,frac
+         end do
+
+      end do
+      value = value.and.geom_destroy(geom)
+
+
+      return
+ 1200 FORMAT('data_nwchem_pspw')
+ 1210 FORMAT(/'_audit_creation_date   ',A)
+ 1211 FORMAT(
+     > '_audit_creation_method    generated by PSPW module of NWChem')
+
+ 1220 FORMAT(//'_cell_length_a   ', F16.4)
+ 1221 FORMAT(  '_cell_length_b   ', F16.4)
+ 1222 FORMAT(  '_cell_length_c   ', F16.4)
+ 1223 FORMAT(  '_cell_angle_alpha', F16.4)
+ 1224 FORMAT(  '_cell_angle_beta ', F16.4)
+ 1225 FORMAT(  '_cell_angle_gamma', F16.4)
+
+ 1230 FORMAT(/'_symmetry_space_group_name_H-M     P1  ')
+
+ 1240 FORMAT(/'loop_')
+ 1241 FORMAT('_atom_site_type_symbol')
+ 1242 FORMAT('_atom_site_label')
+ 1243 FORMAT('_atom_site_fract_x')
+ 1244 FORMAT('_atom_site_fract_y')
+ 1245 FORMAT('_atom_site_fract_z')
+
+c 1250 FORMAT(A2,6X,I4,3x,3F14.6)
+ 1250 FORMAT(A2,6X,3F14.6)
+      end
+
 
 c     ***********************************************
 c     *                                             *
diff --git a/src/optim/neb/neb_drv.F b/src/optim/neb/neb_drv.F
index e69f709c609..376e5bf7623 100644
--- a/src/optim/neb/neb_drv.F
+++ b/src/optim/neb/neb_drv.F
@@ -34,7 +34,7 @@ logical function neb(rtdb)
       integer i,it,nbeads,nion,ng,m,nebsteps,neb_algorithm,algorithm
       integer nbeads1,nbeads2,isystype
       integer e1(2),g0(2),g1(2),s(2),t1(2),v1(2),c0(2),c1(2),xx1(2)
-      integer mass(2),dti(2),cs(2),gs(2)
+      integer mass(2),dti(2),cs(2),gs(2),ytmp(2),stmp(2)
       real*8  path_energy,path_distance,norm,norm0,time_step,kbeads
       real*8  Gmax,Grms,Xmax,Xrms,dE,path_energy0,emid,emax,emin,trust
       real*8  nebGmax,nebGrms,nebXmax,nebXrms,nebdE,sum,sum2,t,alpha
@@ -42,6 +42,7 @@ logical function neb(rtdb)
       real*8  time_step0,time_step1
       real*8  emid0,emin0,emax0,x0,x1,x2,f0,f1,f2,a,b,c,d
       real*8  gmax0,grms0,xmax0,xrms0
+      real*8  amat(3,3)
 
 *     **** external functions ****
       logical task_gradient,systype_bead_list
@@ -146,6 +147,19 @@ logical function neb(rtdb)
         call create_xyz_file_bead_list(19,bead_list,.false.)
         if (oprint) close(19)
 
+        isystype=0
+        if (systype_bead_list(bead_list)) isystype=1
+        if (isystype.eq.1) then
+          call util_file_prefix('neb_intial.cif',filename2)
+          call util_file_name_noprefix(filename2,.false.,
+     >                             .false.,
+     >                             full_filename2)
+          if (oprint) open(unit=19,file=full_filename2,form='formatted')
+          call create_cif_file_bead_list(19,bead_list)
+          if (oprint) close(19)
+        end if
+
+
       else
          if (oprint) write(luout,*)'neb: EXISTING NEB CHAIN? RESTARTING'
          call set_rtdb_bead_list(rtdb)
@@ -166,6 +180,9 @@ logical function neb(rtdb)
       ng     = 3*nion*nbeads
       isystype=0
       if(systype_bead_list(bead_list)) isystype=1
+      if (isystype.eq.1) then
+         call amatrix_get_bead_list(bead_list,1,amat)
+      end if
 
       if (oprint) then
 
@@ -189,15 +206,23 @@ logical function neb(rtdb)
      >                  isystype,kbeads,
      >                  neb_algorithm,tmp,
      >                  neb_movecs
+         if (isystype.eq.1) then
+          write(luout,'(a,3f10.6)') "neb: amatrix(*,1)  = ",
+     >                               amat(1,1),amat(2,1),amat(3,1)
+          write(luout,'(a,3f10.6)') "neb: amatrix(*,2)  = ",
+     >                               amat(1,2),amat(2,2),amat(3,2)
+          write(luout,'(a,3f10.6)') "neb: amatrix(*,3)  = ",
+     >                               amat(1,3),amat(2,3),amat(3,3)
+         end if
          if (freeze1) then
-           write(luout,'(a)') 'neb: First Replica         = frozen'
+           write(luout,'(a)') 'neb: First Replica = frozen'
          else
-           write(luout,'(a)') 'neb: First Replica         = moves'
+           write(luout,'(a)') 'neb: First Replica = moves'
          end if
          if (freezen) then
-           write(luout,'(a)') 'neb: Last Replica         = frozen'
+           write(luout,'(a)') 'neb: Last Replica  = frozen'
          else
-           write(luout,'(a)') 'neb: Last Replica         = moves'
+           write(luout,'(a)') 'neb: Last Replica  = moves'
          end if
 
          if (ostress) 
@@ -252,6 +277,12 @@ logical function neb(rtdb)
      >         MA_alloc_get(mt_dbl,m*ng,'cs',cs(2),cs(1))
       value  = value.and.
      >         MA_alloc_get(mt_dbl,m*ng,'gs',gs(2),gs(1))
+      if (isystype.eq.1) then
+      value  = value.and.
+     >         MA_alloc_get(mt_dbl,m*ng,'ytmp',ytmp(2),ytmp(1))
+      value  = value.and.
+     >         MA_alloc_get(mt_dbl,m*ng,'stmp',stmp(2),stmp(1))
+      end if
       if (.not.value) 
      >  call errquit('neb failed - increase heap memory',1,0)
 
@@ -368,10 +399,20 @@ logical function neb(rtdb)
                 call dcopy(ng,dbl_mb(c0(1)),1,dbl_mb(cs(1)+shift),1)
                 call dcopy(ng,dbl_mb(g0(1)),1,dbl_mb(gs(1)+shift),1)
                 if (itm.gt.1) then
-                   call neb_lmbfgs(ng,itm,
-     >                             dbl_mb(cs(1)),
-     >                             dbl_mb(gs(1)),
-     >                             dbl_mb(s(1)))
+                   if (isystype.eq.1) then
+                      call neb_lmbfgs_periodic(ng,itm,
+     >                                dbl_mb(cs(1)),
+     >                                dbl_mb(gs(1)),
+     >                                dbl_mb(s(1)),
+     >                                amat,
+     >                                dbl_mb(stmp(1)),
+     >                                dbl_mb(ytmp(1)))
+                   else
+                      call neb_lmbfgs(ng,itm,
+     >                                dbl_mb(cs(1)),
+     >                                dbl_mb(gs(1)),
+     >                                dbl_mb(s(1)))
+                   end if
                 else
                    call dcopy(ng,dbl_mb(g0(1)),1,dbl_mb(s(1)),1)
                 end if
@@ -387,10 +428,20 @@ logical function neb(rtdb)
                 shift = (m-1)*ng
                 call dcopy(ng,dbl_mb(c0(1)),1,dbl_mb(cs(1)+shift),1)
                 call dcopy(ng,dbl_mb(g0(1)),1,dbl_mb(gs(1)+shift),1)
-                call neb_lmbfgs(ng,m,
-     >                          dbl_mb(cs(1)),
-     >                          dbl_mb(gs(1)),
-     >                          dbl_mb(s(1)))
+                if (isystype.eq.1) then
+                   call neb_lmbfgs_periodic(ng,itm,
+     >                             dbl_mb(cs(1)),
+     >                             dbl_mb(gs(1)),
+     >                             dbl_mb(s(1)),
+     >                             amat,
+     >                             dbl_mb(stmp(1)),
+     >                             dbl_mb(ytmp(1)))
+                else
+                   call neb_lmbfgs(ng,m,
+     >                             dbl_mb(cs(1)),
+     >                             dbl_mb(gs(1)),
+     >                             dbl_mb(s(1)))
+                end if
              end if
 c             call neb_project_gradient(nion,nbeads,
 c     >                                dbl_mb(t1(1)),
@@ -402,19 +453,23 @@ logical function neb(rtdb)
              do while ((.not.finishedstep).and.(jj.lt.9))
                 jj = jj + 1
                 sum = ddot(ng,dbl_mb(g0(1)),1,dbl_mb(s(1)),1)
+                sum2 = dsqrt(ddot(ng,dbl_mb(s(1)),1,dbl_mb(s(1)),1))
+     >                 /dble(nbeads)
+                if (oprint) write(*,*) "neb: |<s|s>|,<g|s>=",sum2,sum
 
-                if ((sum.le.0.0d0).or.(sum0.gt.sum0_old))  then
+                if ((sum.le.0.0d0).or.
+     >              (sum0.gt.sum0_old).or.
+     >              (sum2.gt.1.0d0))  then
                    call dcopy(ng,dbl_mb(g0(1)),1,dbl_mb(s(1)),1)
-                   !itm = 0
-                   !if (oprint) write(*,*) "neb: s=g and itm reset to 0"
+                   itm = 0
+                   if (oprint) write(*,*) "neb: s=g and itm reset to 0"
                    if (oprint) write(*,*) "neb: sum,sum0,sum0_old=",
      >                                    sum,sum0,sum0_old
-                end if
-
-                sum2 = dsqrt(ddot(ng,dbl_mb(s(1)),1,dbl_mb(s(1)),1))
+                   sum = ddot(ng,dbl_mb(g0(1)),1,dbl_mb(s(1)),1)
+                   sum2 = dsqrt(ddot(ng,dbl_mb(s(1)),1,dbl_mb(s(1)),1))
      >                 /dble(nbeads)
-                if (oprint) 
-     >             write(*,*) "neb: |<s|s>|,<g|s>=",sum2,sum
+                   if (oprint) write(*,*) "neb: |<s|s>|,<g|s>=",sum2,sum
+                end if
 
                 call neb_move(ng,
      >                        (-alpha),
@@ -683,7 +738,7 @@ logical function neb(rtdb)
             do i=1,nbeads
                dbl_mb(xx1(1)+i-1) = i*1.0d0
                if (dbl_mb(e1(1)+i-1).lt.x1) x1 = dbl_mb(e1(1)+i-1)
-               if (dbl_mb(e1(1)+i-1).gt.x2) x2 = dbl_mb(e1(1)+i-1)
+               if (dbl_mb(e1(1)+i-1).gt.x2) x2 = dbl_mb(e1(1)+i-1) 
             end do
             call util_ascii_setwindow(1.0d0,1.0d0*nbeads,x1,x2)
             call util_ascii_plotter(" neb: ",luout,nbeads,
@@ -707,6 +762,20 @@ logical function neb(rtdb)
      >            open(unit=23,file=full_filename2,form='formatted')
                 call create_xyz_file_bead_list(23,bead_list,.false.)
                 if (oprint) close(23)
+
+                if (isystype.eq.1) then
+                   call util_file_prefix(
+     >                  'nebpath'//bead_index_name(print_count)//'.cif',
+     >                  filename2)
+                   call util_file_name_noprefix(filename2,.false.,
+     >                             .false.,
+     >                             full_filename2)
+                   if (oprint) 
+     >                open(unit=23,file=full_filename2,form='formatted')
+                   call create_cif_file_bead_list(23,bead_list)
+                   if (oprint) close(23)
+                end if
+
             end if
          end if
          if (.not.rtdb_put(rtdb,'neb:print_count',mt_int,1,print_count))
@@ -887,6 +956,18 @@ logical function neb(rtdb)
        call create_xyz_file_bead_list(19,bead_list,.false.)
        if (oprint) close(19)
 
+      if (isystype.eq.1) then
+         call util_file_prefix('neb_final.cif',filename)
+         call util_file_name_noprefix(filename,.false.,
+     >                             .false.,
+     >                             full_filename)
+          if (oprint) open(unit=19,file=full_filename,form='formatted')
+          call create_cif_file_bead_list(19,bead_list)
+          if (oprint) close(19)
+
+         value = value.and.MA_free_heap(ytmp(2))
+         value = value.and.MA_free_heap(stmp(2))
+      end if
 
       value = value.and.MA_free_heap(cs(2))
       value = value.and.MA_free_heap(gs(2))
diff --git a/src/optim/neb/neb_utils.F b/src/optim/neb/neb_utils.F
index 5cb778a10ab..02db19cba46 100644
--- a/src/optim/neb/neb_utils.F
+++ b/src/optim/neb/neb_utils.F
@@ -244,6 +244,9 @@ subroutine neb_cdiff(nion,c2,c1,amat,c2mc1)
       return
       end
 
+
+
+
 *     ***********************************************
 *     *                                             *
 *     *             neb_add_spring_gradient         *
@@ -787,11 +790,11 @@ subroutine neb_initial_path(rtdb,bead_list,nbeads)
 #include "stdio.fh"
 
 *     **** local variables ****
-      logical value,impose,oprint,hasmiddle
+      logical value,impose,oprint,hasmiddle,hasamat
       integer i,geom,geomlen,movecslen,nion,nfit,i2,i3,pathguess
       integer bead_listlen
       integer r1(2),r2(2),r3(2),rmid(2),ifit(2),wfit(2),rcoords(2)
-      real*8  t,rms1,rms2
+      real*8  t,rms1,rms2,amat(3,3),rr
       character*255 geom_name,movecs_name
 
 *     **** external functions ****
@@ -814,6 +817,22 @@ subroutine neb_initial_path(rtdb,bead_list,nbeads)
       end if
 
       value = value.and.geom_ncent(geom,nion)
+
+*     **** get amatrix ***
+      if (.not.geom_amatrix_get(geom,amat)) then
+         call dcopy(9,0.0d0,0,amat,1)
+      end if
+      rr = 0.0d0
+      do i3=1,3
+      do i2=1,3
+         rr = rr + dabs(amat(i2,i3))
+      end do
+      end do
+      hasamat = (rr.gt.3.001d0)
+
+
+
+
       value = value.and.geom_destroy(geom)
       if (.not.value) call errquit('neb_initial_path failed',0,0)
 
@@ -865,7 +884,7 @@ subroutine neb_initial_path(rtdb,bead_list,nbeads)
      >      " neb_middle (midgeom) geometry -->",
      >      " neb_end (endgeom) geometry"
          else
-            write(luout,'(A)')    
+            write(luout,'(2A)')    
      >      "    + neb_start (geometry) geometry -->",
      >      " neb_end (endgeom) geometry"
          end if
@@ -935,7 +954,15 @@ subroutine neb_initial_path(rtdb,bead_list,nbeads)
         call dcopy(3*nion,dbl_mb(r2(1)),1,
      >            dbl_mb(rcoords(1)+3*nion*(nbeads-1)),1) 
 
-        call zts_guess(nion,nbeads,i2,dbl_mb(rcoords(1)),pathguess)
+CCCCCC NEED TO FIX CCCC
+c        if (hasamat) then
+c           call zts_guess_periodic(nion,nbeads,i2,dbl_mb(rcoords(1)),
+c     >                             pathguess,amat)
+c        else
+c          call zts_guess(nion,nbeads,i2,dbl_mb(rcoords(1)),pathguess)
+c        end if
+CCCCCC NEED TO FIX CCCC
+         call zts_guess(nion,nbeads,i2,dbl_mb(rcoords(1)),pathguess)
 
         do i=1,nbeads
           call dcopy(3*nion,dbl_mb(rcoords(1)+3*nion*(i-1)),1,
@@ -1002,7 +1029,12 @@ subroutine neb_initial_path(rtdb,bead_list,nbeads)
         call dcopy(3*nion,dbl_mb(r2(1)),1,
      >            dbl_mb(rcoords(1)+3*nion*(nbeads-1)),1) 
 
-        call zts_guessall(nion,nbeads,dbl_mb(rcoords(1)),geom)
+        if (hasamat) then
+           call zts_guessall_periodic(nion,nbeads,dbl_mb(rcoords(1)),
+     >                                geom,amat)
+        else
+           call zts_guessall(nion,nbeads,dbl_mb(rcoords(1)),geom)
+        end if
 
         do i=1,nbeads
 c          t = (i-1)/dble(nbeads-1)
@@ -1239,7 +1271,7 @@ subroutine neb_lmbfgs(n,m,x,g,hg)
       real*8   ddot
       external ddot
 
-*     **** compute rho(k) = 1/y(:,k)' * s(:,k) ****
+*     **** compute rho(k) = 1/(y(:,k)' * s(:,k)) ****
       do k=1,m-1
          tmp =       ddot(n,x(1,k+1),1,g(1,k+1),1)
          tmp = tmp - ddot(n,x(1,k+1),1,g(1,k),  1)
@@ -1273,6 +1305,77 @@ subroutine neb_lmbfgs(n,m,x,g,hg)
       return
       end
 
+*     *****************************************
+*     *                                       *
+*     *          neb_lmbfgs_periodic          *
+*     *                                       *
+*     *****************************************
+      subroutine neb_lmbfgs_periodic(n,m,x,g,hg,amatrix,s,y)
+      implicit none
+      integer n,m
+      real*8 x(n,m)
+      real*8 g(n,m)
+      real*8 hg(n)
+      real*8 amatrix(3,3)
+      real*8 s(*),y(*)
+
+*     **** local variables ****
+      integer MASTER
+      parameter (MASTER=0)
+
+      logical goodrho
+      integer k,nion
+      real*8 rho(25),alpha(25),beta(25)
+      real*8 tmp
+
+*     **** external functions ****
+      real*8   ddot
+      external ddot
+
+      nion = n/3
+
+      goodrho = .true.
+
+*     **** compute rho(k) = 1/(y(:,k)' * s(:,k)) ****
+      do k=1,m-1
+         call dcopy(n,g(1,k+1),1,y,1)
+         call daxpy(n,-1.0d0,g(1,k),1,y,1)
+         call neb_cdiff(nion,x(1,k+1),x(1,k),amatrix,s)
+
+         tmp = ddot(n,y,1,s,1)
+         if (dabs(tmp).gt.1.0d-6) then
+             rho(k) = 1.0d0/tmp
+         else
+             rho(k) = 0.0d0
+             goodrho = .false.
+         end if
+         !if (ga_nodeid().eq.MASTER) write(*,*) "k,rho=",k,rho(k)
+      end do
+
+      call dcopy(n,g(1,m),1,hg,1)
+
+      if (goodrho) then
+         do k=m-1,1,-1
+            call dcopy(n,g(1,k+1),1,y,1)
+            call daxpy(n,-1.0d0,g(1,k),1,y,1)
+            call neb_cdiff(nion,x(1,k+1),x(1,k),amatrix,s)
+            alpha(k) = rho(k)*ddot(n,s,1,hg,1)
+            call daxpy(n,(-alpha(k)),y,1,hg,1)
+         end do
+
+         do k=1,m-1
+            call dcopy(n,g(1,k+1),1,y,1)
+            call daxpy(n,-1.0d0,g(1,k),1,y,1)
+            call neb_cdiff(nion,x(1,k+1),x(1,k),amatrix,s)
+            beta(k) = rho(k)*ddot(n,y,1,hg,1)
+            call daxpy(n,(alpha(k)-beta(k)),s,1,hg,1)
+         end do
+      end if
+
+      return
+      end
+
+
 
 *     ***********************************************
 *     *                                             *
@@ -1679,6 +1782,52 @@ subroutine neb_quatfit(nion,rion1,rion2,nfit,ifit,wfit)
       return
       end
 
+*     ***********************************************
+*     *                                             *
+*     *             neb_rmsfit_periodic             *
+*     *                                             *
+*     ***********************************************
+c     function neb_rmsfit  --  rms deviation for paired atoms
+c
+c     This routine computes the rms fit of two coordinate sets
+c
+      real*8 function neb_rmsfit_periodic(nfit,ifit,wfit,rion1,rion2,
+     >                                    amat)
+      implicit none
+      integer nfit,ifit(2,*)
+      real*8 wfit(*)
+      real*8 rion1(3,*),rion2(3,*)
+      real*8 amat(3,3)
+
+      integer i,i1,i2
+      real*8 rmsterm,rmsfit
+      real*8 xr,yr,zr,dist2,rtmp(3)
+      real*8 weight,norm
+c
+c     compute the rms fit over superimposed atom pairs
+c
+      rmsfit = 0.0d0
+      norm = 0.0d0
+      do i = 1, nfit
+         i1 = ifit(1,i)
+         i2 = ifit(2,i)
+         weight = wfit(i)
+         call neb_cdiff(1,rion1(1,i1),rion2(1,i2),amat,rtmp)
+         xr = rtmp(1)
+         yr = rtmp(2)
+         zr = rtmp(3)
+         dist2 = xr**2 + yr**2 + zr**2
+         norm = norm + weight
+         rmsterm = dist2 * weight
+         rmsfit = rmsfit + rmsterm
+      end do
+      neb_rmsfit_periodic = sqrt(rmsfit/norm)
+      return
+      end
+
+
+
+
 
 *     ***********************************************
 *     *                                             *
@@ -2201,7 +2350,7 @@ real*8 function neb_line_energy(bead_list,kbeads,alpha,opt)
      >                          dbl_mb(c1(1)),
      >                          dbl_mb(e1(1)),
      >                          dbl_mb(t1(1)),
-     >                          dbl_mb(g1(1)),.false.,.false.)
+     >                          dbl_mb(g1(1)),.true.,.true.)
            shift = (m-1)*ng
            call dcopy(ng,dbl_mb(c1(1)),1,dbl_mb(cs(1)+shift),1)
            call dcopy(ng,dbl_mb(g1(1)),1,dbl_mb(gs(1)+shift),1)
diff --git a/src/optim/string/string.F b/src/optim/string/string.F
index d17f976a0c4..4db69b33cf2 100644
--- a/src/optim/string/string.F
+++ b/src/optim/string/string.F
@@ -1504,6 +1504,8 @@ subroutine zts_akima_spline(ndim,x,y,xin,yout)
       return
       end
 
+
+
       subroutine zts_guess(natoms,nbeads,middle,coords,guess)
       implicit none
 ! Input
@@ -1647,6 +1649,100 @@ subroutine zts_guessall(natoms,nbeads,coords,geom)
         return
         end
 
+      subroutine zts_guessall_periodic(natoms,nbeads,coords,geom,amat)
+      implicit none
+!     Input
+      integer natoms, nbeads, geom
+!     Input/Output
+      real*8 coords(3,natoms,nbeads)
+      real*8 amat(3,3)
+!     Local variabls
+      integer i1,i2,i3
+      integer i, ix, iix, k, j
+      integer MAX_N
+      PARAMETER (MAX_N=750)
+      logical done(MAX_N)
+      logical badgeom
+      real*8 dgg
+      real*8 dx,dy,dz,bmat(3,3),vol
+      real*8 f1,f2,f3
+
+
+      !*** generate bmat ***
+      bmat(1,1) = amat(2,2)*amat(3,3) - amat(3,2)*amat(2,3)
+      bmat(2,1) = amat(3,2)*amat(1,3) - amat(1,2)*amat(3,3)
+      bmat(3,1) = amat(1,2)*amat(2,3) - amat(2,2)*amat(1,3)
+
+      bmat(1,2) = amat(2,3)*amat(3,1) - amat(3,3)*amat(2,1)
+      bmat(2,2) = amat(3,3)*amat(1,1) - amat(1,3)*amat(3,1)
+      bmat(3,2) = amat(1,3)*amat(2,1) - amat(2,3)*amat(2,1)
+
+      bmat(1,3) = amat(2,1)*amat(3,2) - amat(3,1)*amat(2,2) 
+      bmat(2,3) = amat(3,1)*amat(1,2) - amat(1,1)*amat(3,2) 
+      bmat(3,3) = amat(1,1)*amat(2,2) - amat(2,1)*amat(1,2) 
+      vol=amat(1,1)*bmat(1,1)+amat(2,1)*bmat(2,1)+amat(3,1)*bmat(3,1)
+      call dscal(9,1.0d0/vol,bmat,1)
+
+
+      if (nbeads .gt. MAX_N)
+     &     call errquit('zts_meps: MAX_N exceeded', 0, 0)
+      done(1) = .true.
+      do i = 2, nbeads - 1
+        done(i) = .false.
+      enddo
+      done(nbeads) = .true.
+ 625  continue ! Loop start
+        ix = -1
+        iix= -1
+        do i = 1, nbeads ! Find un-done region
+          if (ix .eq. -1 .and. .not. done(i)) then
+            ix = i-1
+          endif
+          if (ix .ne. -1 .and. done(i)) then
+            iix = i
+            goto 626
+          endif
+        enddo
+        goto 627 ! Nothing found, we are done
+ 626    continue
+        i = (iix+ix)/2
+        dgg = dble(i-ix)/dble(iix-ix)
+       
+        do j = 1, natoms
+          dx = coords(1,j,iix) - coords(1,j,ix )
+          dy = coords(2,j,iix) - coords(2,j,ix )
+          dz = coords(3,j,iix) - coords(3,j,ix )
+          f1 = dx*bmat(1,1) + dy*bmat(2,1) + dz*bmat(3,1)
+          f2 = dx*bmat(1,2) + dy*bmat(2,2) + dz*bmat(3,2)
+          f3 = dx*bmat(1,3) + dy*bmat(2,3) + dz*bmat(3,3)
+          f1 = f1 - DNINT(f1)
+          f2 = f2 - DNINT(f2)
+          f3 = f3 - DNINT(f3)
+          dx = coords(1,j,ix ) 
+     >       + dgg*(amat(1,1)*f1+amat(1,2)*f2+amat(1,3)*f3)
+          dy = coords(2,j,ix ) 
+     >       + dgg*(amat(2,1)*f1+amat(2,2)*f2+amat(2,3)*f3)
+          dz = coords(3,j,ix ) 
+     >       + dgg*(amat(3,1)*f1+amat(3,2)*f2+amat(3,3)*f3)
+
+          coords(1,j,i) = dx
+          coords(2,j,i) = dy
+          coords(3,j,i) = dz
+
+        enddo
+        !call zts_Robinson(natoms,geom,coords(1,1,i),badgeom)
+        done(i) = .true.
+        goto 625
+      ! End of loop
+ 627  continue
+
+        return
+        end
+
+
+
+
+
 
 
 *     ****************************************
diff --git a/src/peigs/DEFS b/src/peigs/DEFS
index 9c0859f46b7..53532309d92 100644
--- a/src/peigs/DEFS
+++ b/src/peigs/DEFS
@@ -566,7 +566,7 @@ ifeq ($(_CPU),$(findstring $(_CPU), powerpc64 ppc64 ppc64le))
 ifeq ($(FC),xlf)
 	peigs_FC  = xlf -O3 -qstrict -qextname -q64 -I$(peigs_HDIR)
 	peigs_FC += -WF,-Iinclude,-DIBM,-DSTD_DBL,-I$(peigs_HDIR),-DRS6000,-D$(peigs_COMM)
-	peigs_FC += -qtune=auto -qarch=auto -qcache=auto 
+#breaks on docker	peigs_FC += -qtune=auto -qarch=auto -qcache=auto
 	peigs_FC += -qnosave 
 	ifdef USE_GPROF
 	  peigs_FC += -pg
diff --git a/src/peigs/example/README b/src/peigs/example/README
index c28db6fad7d..21ee5178381 100644
--- a/src/peigs/example/README
+++ b/src/peigs/example/README
@@ -7,7 +7,7 @@ the C version of the PeIGS library.
 The user should beware that the definition for CTOFLIB in the DEFS files in the
 peigs directory is important here for building the C examples.
 Unfortunately, the MXSUBS on the SUN seems to need a F77 driver program
-to perserve the common block.
+to preserve the common block.
 
 
 This directory also contains the file teslamach for generating
diff --git a/src/peigs/h/globalp.c.h b/src/peigs/h/globalp.c.h
index 2e7c4782d4e..57c0c6ed0b8 100644
--- a/src/peigs/h/globalp.c.h
+++ b/src/peigs/h/globalp.c.h
@@ -21,3 +21,4 @@ typedef   long double    DoublePrecision;
 #include "blas_lapack.h"
 #include "peigs_types.h"
 
+extern void reduce_maps(Integer , Integer *, Integer , Integer *, Integer , Integer *, Integer *, Integer *);
diff --git a/src/peigs/src/c/pdcomplex.c b/src/peigs/src/c/pdcomplex.c
index c5c69a13c9a..17737bbd929 100644
--- a/src/peigs/src/c/pdcomplex.c
+++ b/src/peigs/src/c/pdcomplex.c
@@ -83,7 +83,7 @@ from the peigs output to n real u + iv that are linear independent over i
 
   extern Integer  mapchk_(), count_list();
   extern void     memreq_();
-  extern void     pdiff(), xstop_(), pgexit(), mapdif_(), reduce_maps_();
+  extern void     pdiff(), xstop_(), pgexit(), mapdif_();
 
   extern void     pdspevx();
   
diff --git a/src/peigs/src/c/pdspev_c.c b/src/peigs/src/c/pdspev_c.c
index c8d5c7dbeda..f018f833962 100644
--- a/src/peigs/src/c/pdspev_c.c
+++ b/src/peigs/src/c/pdspev_c.c
@@ -222,7 +222,7 @@ void pdspev(n, vecA, mapA, vecZ, mapZ, eval, iscratch, iscsize,
 
   extern Integer  mapchk_(), count_list();
   extern void     memreq_();
-  extern void     pdiff(), xstop_(), pgexit(), mapdif_(), reduce_maps();
+  extern void     pdiff(), xstop_(), pgexit(), mapdif_();
 
   extern void     pdspevx();
   
diff --git a/src/peigs/src/c/pdspeval.c b/src/peigs/src/c/pdspeval.c
index bc9d99633b4..f85e35228f3 100644
--- a/src/peigs/src/c/pdspeval.c
+++ b/src/peigs/src/c/pdspeval.c
@@ -297,7 +297,7 @@ void pdspeval ( ivector, irange, n, vecA, mapA, lb, ub, ilb, iub, abstol,
 
     extern Integer  mapchk_(), count_list();
     extern void     memreq_();
-    extern void     pdiff(), xstop_(), pgexit(), mapdif_(), reduce_maps_();
+    extern void     pdiff(), xstop_(), pgexit(), mapdif_();
     extern void     mdiff1_(), mdiff2_(), bbcast00();
     extern void     mem_cpy();
     extern void     dshellsort_(), sorteig();
diff --git a/src/peigs/src/c/pdspevx.c b/src/peigs/src/c/pdspevx.c
index 72d22ce24f7..7c7381dcc63 100644
--- a/src/peigs/src/c/pdspevx.c
+++ b/src/peigs/src/c/pdspevx.c
@@ -305,7 +305,7 @@ void pdspevx ( ivector, irange, n, vecA, mapA, lb, ub, ilb, iub, abstol,
 
     extern Integer  mapchk_(), count_list();
     extern void     memreq_();
-    extern void     pdiff(), xstop_(), pgexit(), mapdif_(), reduce_maps();
+    extern void     pdiff(), xstop_(), pgexit(), mapdif_();
     extern void     mdiff1_(), mdiff2_(), bbcast00();
     extern void     mem_cpy();
     extern void     dshellsort_(), sorteig();
diff --git a/src/peigs/src/c/pdspgv_c.c b/src/peigs/src/c/pdspgv_c.c
index 28803abedaa..5cb6b54f286 100644
--- a/src/peigs/src/c/pdspgv_c.c
+++ b/src/peigs/src/c/pdspgv_c.c
@@ -245,7 +245,6 @@ void pdspgv( ifact, n, vecA, mapA, vecB, mapB, vecZ, mapZ,
     extern Integer      mxmynd_(), mxnprc_();
 
     extern Integer  mapchk_(), count_list();
-    extern void     reduce_maps();
     extern void     pdiff(), pgexit();
     extern void     mapdif_();
     extern void     memreq_();
diff --git a/src/peigs/src/c/pdspgvx.c b/src/peigs/src/c/pdspgvx.c
index 26a4e12c208..84ebf9457e8 100644
--- a/src/peigs/src/c/pdspgvx.c
+++ b/src/peigs/src/c/pdspgvx.c
@@ -319,7 +319,6 @@ void pdspgvx( ifact, ivector, irange, n, vecA, mapA, vecB, mapB,
   extern Integer  mxmynd_(), mxnprc_();
   extern Integer  mapchk_(), count_list(), fil_mapvec_(), reduce_list2();
 
-  extern void     reduce_maps();
   extern void     xstop_(), pdiff();
   extern void     pgexit();
   extern void     mapdif_();
diff --git a/src/peigs/src/c/pstein3.c b/src/peigs/src/c/pstein3.c
index d3130527227..f67741cb3d9 100644
--- a/src/peigs/src/c/pstein3.c
+++ b/src/peigs/src/c/pstein3.c
@@ -153,7 +153,6 @@ void pstein ( n, dd, ee, meigval, eval, iblock, nsplit, isplit,
 
 
   extern Integer      mxnprc_(), mxmynd_();
-  extern void     reduce_maps_();
   extern Integer clustrf_();
   
   extern Integer      reduce_list2(), count_list(), clustrinv_();
diff --git a/src/peigs/src/c/pstein4.c b/src/peigs/src/c/pstein4.c
index b0cba90fa47..c19313327f5 100644
--- a/src/peigs/src/c/pstein4.c
+++ b/src/peigs/src/c/pstein4.c
@@ -155,7 +155,7 @@ void pstein4 ( n, dd, ee, dplus, lplus, ld, lld, meigval, eval, iblock, nsplit,
    char            msg[ 25 ];
    char            msg2[ 25 ];
 
-   Integer           **piwork, max_sz, sync_proc, numclstr;
+   Integer           max_sz, sync_proc, numclstr;
 
    DoublePrecision         *dwork, *d_scrat, dbad[1], syncco[1];
    extern DoublePrecision tcgtime_();
@@ -168,7 +168,7 @@ void pstein4 ( n, dd, ee, dplus, lplus, ld, lld, meigval, eval, iblock, nsplit,
   extern Integer      reduce_list2(), count_list(), clustrinv4_();
   extern Integer      indxL ();
 
-  extern void reduce_maps();
+  //  extern void reduce_maps();
   extern void     xstop_();
   extern void     pgexit();
   extern void     pdiff();
@@ -239,7 +239,7 @@ void pstein4 ( n, dd, ee, dplus, lplus, ld, lld, meigval, eval, iblock, nsplit,
       if ( info != NULL )
         *info = linfo;
       
-      fprintf( stderr, " %s me = %d argument %d is a pointer to NULL. \n",
+      fprintf( stderr, " %s me = %ld argument %ld is a pointer to NULL. \n",
                msg, me, -linfo );
       xstop_( &linfo );
       return;
@@ -307,7 +307,7 @@ void pstein4 ( n, dd, ee, dplus, lplus, ld, lld, meigval, eval, iblock, nsplit,
   
   if( *info != 0 ) {
      linfo = *info;
-     fprintf( stderr, " %s me = %d argument %d has an illegal value. \n",
+     fprintf( stderr, " %s me = %ld argument %ld has an illegal value. \n",
               msg, me, -linfo);
      xstop_( info );
      return;
@@ -404,8 +404,9 @@ void pstein4 ( n, dd, ee, dplus, lplus, ld, lld, meigval, eval, iblock, nsplit,
 */
   iwork  = iscratch;
   dwork  = ddwork;
+  /*
   piwork = ppiwork;
-  
+  */
   /*
    * Set up proclist work array.
    */
@@ -471,7 +472,7 @@ void pstein4 ( n, dd, ee, dplus, lplus, ld, lld, meigval, eval, iblock, nsplit,
   
   if ( isize < 0 ){
     *info = -99;
-    fprintf(stderr, " Node %d: error in clustrf isize = %d neigval = %d \n", 
+    fprintf(stderr, " Node %ld: error in clustrf isize = %ld neigval = %ld \n", 
 	    me, isize, neigval );
     xstop_( info );
   }
@@ -526,7 +527,7 @@ void pstein4 ( n, dd, ee, dplus, lplus, ld, lld, meigval, eval, iblock, nsplit,
   */
   
   /*
-    printf(" in pstein4 after bbcast00 me = %d \n", me);
+    printf(" in pstein4 after bbcast00 me = %ld \n", me);
     fflush(stdout);
   */
   
@@ -565,7 +566,7 @@ void pstein4 ( n, dd, ee, dplus, lplus, ld, lld, meigval, eval, iblock, nsplit,
   
   
 #ifdef DEBUG7
-  printf(" out pstein4 me = %d \n", me);
+  printf(" out pstein4 me = %ld \n", me);
 #endif
   
   return;
diff --git a/src/peigs/src/c/pstein44.c b/src/peigs/src/c/pstein44.c
index ee5d59ba834..f42c1aac437 100644
--- a/src/peigs/src/c/pstein44.c
+++ b/src/peigs/src/c/pstein44.c
@@ -157,7 +157,7 @@ void pstein4 ( n, dd, ee, dplus, lplus, meigval, eval, iblock, nsplit, isplit,
 
 
   extern Integer      mxnprc_(), mxmynd_();
-  extern void     reduce_maps_();
+  //  extern void     reduce_maps_();
   extern Integer clustrf_();
   
   extern Integer      reduce_list2(), count_list(), clustrinv_();
diff --git a/src/peigs/src/c/pstein5.c b/src/peigs/src/c/pstein5.c
index c529feccc8c..dfb4cc50b78 100644
--- a/src/peigs/src/c/pstein5.c
+++ b/src/peigs/src/c/pstein5.c
@@ -143,14 +143,13 @@ void pstein5 ( n, dd, ee, dplus, lplus, ld, lld, meigval, eval, iblock, nsplit,
    char            msg[ 25 ];
    char            msg2[ 25 ];
 
-   Integer           **piwork, max_sz, sync_proc;
+   Integer           max_sz, sync_proc;
 
    DoublePrecision         *dwork, *ptbeval, *d_scrat, dbad;
    extern DoublePrecision tcgtime_();
 
 
    extern Integer      mxnprc_(), mxmynd_();
-   extern void     reduce_maps();
    extern Integer clustrf5_();
    
    extern Integer      reduce_list2(), count_list(), clustrinv5_();
@@ -392,7 +391,6 @@ void pstein5 ( n, dd, ee, dplus, lplus, ld, lld, meigval, eval, iblock, nsplit,
 
   iwork  = iiwork;
   dwork  = ddwork;
-  piwork = ppiwork;
   
   /*
    * Set up proclist work array.
diff --git a/src/property/aoresponse_driver_new.F b/src/property/aoresponse_driver_new.F
index bf28c6e21d4..e364ae4886c 100644
--- a/src/property/aoresponse_driver_new.F
+++ b/src/property/aoresponse_driver_new.F
@@ -578,18 +578,20 @@ subroutine aoresponse_driver_new(rtdb, basis, geom)
       lstatic = (abs(omega).lt.tenm8) ! static response or not
       ncomp = 2                 ! no. of Fourier components to treat
       if (lstatic) ncomp = 1
-c  jbecca START: static and damping do not work properly. Instead of 
-c     trying to fix this fringe case of little value, make sure
-c     if static, do not run with damping.
+
+c     static response with lifetime setting: make sure it is 
+c     routed through the dynamic response solver. We put a warning
+c     in the output, as this was potentially not the intended 
+c     setup for the calculation
       if (lstatic .and. lifetime) then
-         write(luout,*)'***********************************************'
-         write(luout,*)'Damping was requested with static frequency'
-         write(luout,*)'Turning off damping and sending to the static'
-         write(luout,*)'routine to save computational time'
-         write(luout,*)'***********************************************'
-         lifetime = .false.
+         write(luout,*)'***************************************'
+         write(luout,*)'Damping was requested with static field'
+         write(luout,*)'Please make sure that this is intended'
+         write(luout,*)'***************************************'
+         lstatic = .false.
+         ncomp = 2
       endif
-c  jbecca END
+
 c  jbecca START
       if (use_dimqm) then
          call dimqm_used(ldimqm)
diff --git a/src/property/giaofock.F b/src/property/giaofock.F
index 1e20887095c..56a04141d1c 100644
--- a/src/property/giaofock.F
+++ b/src/property/giaofock.F
@@ -921,10 +921,10 @@ subroutine giaofock(basis, geom, g_dens, g_fock,
 c     call int_acc_std()
 
       next = nxtask(-nproc,task_size)
-      if(ga_nodeid().eq.0)
-     c     write(6,'(i5,a,f10.2,a)') ga_nodeid(),
-     G     ' giaofock schwarz done = ',
-     C     (100d0*shells_done)/shells_tot,'%'
+c      if(ga_nodeid().eq.0)
+c     c     write(6,'(i5,a,f10.2,a)') ga_nodeid(),
+c     G     ' giaofock schwarz done = ',
+c     C     (100d0*shells_done)/shells_tot,'%'
       call ga_sync()
       if(dorepl) then
          call util_mirrstop(g_densrep)
diff --git a/src/property/hnd_elfcon.F b/src/property/hnd_elfcon.F
index 868c92ba6a8..bd7eeaa6e4c 100644
--- a/src/property/hnd_elfcon.F
+++ b/src/property/hnd_elfcon.F
@@ -19,7 +19,7 @@ subroutine hnd_elfcon(basis,geom,g_dens,points,npt,elfval,nder)
       double precision points(*) ! [input] coordinates for points
       double precision elfval(*)     ! [output] efg values for each coord
       call hnd_elfcon_0(basis,geom,g_dens,points,npt,elfval,nder,
-     D     .false.,.true.)
+     D     .false.,.true.,.false.)
       return
       end 
       subroutine hnd_elfcon_schw(basis,geom,g_dens,points,npt,elfval,
@@ -37,7 +37,7 @@ subroutine hnd_elfcon_schw(basis,geom,g_dens,points,npt,elfval,
       double precision points(*) ! [input] coordinates for points
       double precision elfval(*)     ! [output] efg values for each coord
       call hnd_elfcon_0(basis,geom,g_dens,points,npt,elfval,nder,
-     D     .true.,.true.)
+     D     .true.,.true.,.true.)
       return
       end
 cc AJL/Begin/FDE 
@@ -57,12 +57,31 @@ subroutine hnd_elfcon_fde(basis,geom,g_dens,points,npt,elfval,
       double precision elfval(*)     ! [output] efg values for each
 coord
       call hnd_elfcon_0(basis,geom,g_dens,points,npt,elfval,nder,
-     D     .false.,.false.)
+     D     .false.,.false.,.false.)
       return
       end
 cc AJL/End
+      subroutine hnd_elfcon_cosmo(basis,geom,g_dens,points,npt,elfval,
+     N     nder)
+c
+c     modified hnd_elfcon: Schwarz screening is used
+c     more details below
+c
+      implicit none
+      integer basis    ! [input] basis set
+      integer geom     ! [input] geometry
+      integer g_dens   ! [input] GA with density
+      integer npt      ! [input] number of coord points
+      integer nder     ! [input] electronic integral type
+      double precision points(*) ! [input] coordinates for points
+      double precision elfval(*)     ! [output] efg values for each
+coord
+      call hnd_elfcon_0(basis,geom,g_dens,points,npt,elfval,nder,
+     D     .true.,.true.,.false.)
+      return
+      end
       subroutine hnd_elfcon_0(basis,geom,g_dens,points,npt,elfval,nder,
-     D     doschwarz,do_parallel)
+     D     doschwarz,do_parallel,initschwarz)
 c
 c     kernel routine for hnd_elfcon
 c     can do schwarz screening if needed
@@ -95,6 +114,7 @@ subroutine hnd_elfcon_0(basis,geom,g_dens,points,npt,elfval,nder,
                           ! parallel off as we are already working with 
                           ! nxtask for grid points
 cc AJL/End
+      logical initschwarz
 c
       integer ishell, jshell, ijshell, nshell, nbf_max, me, nproc
       integer ilo, ihi, jlo, jhi, idim, jdim, nint
@@ -107,10 +127,20 @@ subroutine hnd_elfcon_0(basis,geom,g_dens,points,npt,elfval,nder,
       double precision thresh,pmat_max,dabsmax,schw_ij
       external dabsmax
       logical oprint
+
+      integer nbf_max2,ncenters,iat,jat,icount_i,icount_j
+      integer icount,k_p,l_p,k_g,l_g,nbf_at_i,nbf_at_j
+      integer sh_lo_i,sh_hi_i,sh_lo_j,sh_hi_j,bf_lo_i,bf_hi_i
+      integer bf_lo_j,bf_hi_j
+      logical ok
+
+      double precision fac
+
       parameter (thresh=1d-12)
 c
       me = ga_nodeid()
       nproc = ga_nnodes()
+      ok = geom_ncent(geom, ncenters)
 c
 c     ----- calculate buffer and scratch space -----
 c           buffer = (lmax*(lmax+1)/2)^2 * (max(nder*3,1) * ngridpoints
@@ -124,9 +154,13 @@ subroutine hnd_elfcon_0(basis,geom,g_dens,points,npt,elfval,nder,
      $   ('hnd_elfcon: bas_numcont failed for basis', basis, BASIS_ERR)
       if (.not. bas_nbf_cn_max(basis,nbf_max)) call errquit
      &   ('hnd_elfcon: bas_nbf_cn_max failed',555, BASIS_ERR)
+      if (.not. bas_nbf_ce_max(basis,nbf_max2)) call errquit
+     &   ('hnd_elfcon: bas_nbf_ce_max failed',555, BASIS_ERR)
 c
-      if (.not. ma_push_get(mt_dbl,nbf_max*nbf_max,'dens patch',l_dens,
-     &    k_dens)) call errquit('hnd_elfcon: ma 1 failed',911,MA_ERR)
+      if (.not. ma_push_get(mt_dbl,nbf_max2*nbf_max2,'dens patch',l_p,
+     &    k_p)) call errquit('hnd_elfcon: ma 1 failed',911,MA_ERR)
+      if (.not. ma_push_get(mt_dbl,nbf_max2*nbf_max2,'dens patch',l_g,
+     &    k_g)) call errquit('hnd_elfcon: ma 1 failed',911,MA_ERR)
 c
 check if enough MA mem is avail, if not then mult. passes
 c
@@ -178,7 +212,7 @@ subroutine hnd_elfcon_0(basis,geom,g_dens,points,npt,elfval,nder,
       if (.not. ma_push_get(mt_dbl,maxbuf_pass,'int buf',
      L        l_buf,k_buf))
      &    call errquit('hnd_elfcon: ma 3 failed',maxbuf_pass,MA_ERR)
-      if (doschwarz) call schwarz_init(geom, basis)
+      if (doschwarz.and.initschwarz) call schwarz_init(geom, basis)
       do i_pass=1,npasses
       iptr=(i_pass-1)*npt_pass+1
       npt_pass=npt/npasses
@@ -210,74 +244,75 @@ subroutine hnd_elfcon_0(basis,geom,g_dens,points,npt,elfval,nder,
         next = 1
       endif
 cc AJL/End
-      do ishell = 1, nshell
-c
-c     get basis info
-c
-         if (.not. bas_cn2bfr(basis, ishell, ilo, ihi)) call errquit
-     &      ('hnd_elfcon: bas_cn2bfr failed for basis',basis,BASIS_ERR)
-         idim = ihi - ilo + 1
+      icount=0
+      do iat=1,ncenters
+        if (.not.bas_ce2cnr(basis, iat, sh_lo_i, sh_hi_i))
+     &    call errquit('bas ce2cnr failed',0,BASIS_ERR)
+        if (.not.bas_ce2bfr(basis, iat, bf_lo_i, bf_hi_i))
+     &    call errquit('bas ce2cnr failed',0,BASIS_ERR)
+        nbf_at_i = bf_hi_i - bf_lo_i + 1
+        do jat=1,iat
+          icount=icount+1
+          if (icount.eq.next) then
+            if (.not.bas_ce2cnr(basis, jat, sh_lo_j, sh_hi_j))
+     &        call errquit('bas ce2cnr failed',0,BASIS_ERR)
+            if (.not.bas_ce2bfr(basis, jat, bf_lo_j, bf_hi_j))
+     &        call errquit('bas ce2cnr failed',0,BASIS_ERR)
+            nbf_at_j = bf_hi_j - bf_lo_j + 1
+            call ga_get(g_dens, bf_lo_i, bf_hi_i, bf_lo_j,
+     &                  bf_hi_j,dbl_mb(k_p),nbf_at_i)
+            do ishell=sh_lo_i,sh_hi_i
+              if (.not.bas_cn2bfr(basis,ishell,ilo,ihi))       
+     &          call errquit('bas_cn2bfr failed',0,BASIS_ERR)
+              idim = ihi - ilo + 1
+              icount_i = ilo - bf_lo_i
+              do jshell=sh_lo_j,sh_hi_j
+                if (.not.bas_cn2bfr(basis,jshell,jlo,jhi))
+     &            call errquit('bas_cn2bfr failed',0,BASIS_ERR)
+                jdim = jhi - jlo  + 1
+                icount_j = jlo - bf_lo_j
 
-#ifndef M12
-         do jshell = 1, nshell
-#else
-         do jshell=1,ishell
-#endif
-            if(doschwarz) then
-               schw_ij=schwarz_shell(ishell,jshell)
-            else
-               schw_ij=1d99
-            endif
-            if(schw_ij.gt.thresh*1d-1) then
-            ijshell = ijshell + 1
-            if (ijshell.eq.next) then
-c
-c     get basis info
-c
-               if (.not. bas_cn2bfr(basis, jshell, jlo, jhi)) call
-     &            errquit('hnd_elfcon: bas_cn2bfr',basis,BASIS_ERR)
-               jdim = jhi - jlo + 1
-               nint = idim * jdim
-c
-c     Get the density patch, make the integrals and contract
-c
-               call ga_get(g_dens, ilo, ihi, jlo, jhi,
-     $                     dbl_mb(k_dens), idim)
+                if(doschwarz) then
+                   schw_ij=schwarz_shell(ishell,jshell)
+                else
+                   schw_ij=1d99
+                endif
+                if(schw_ij.gt.thresh*1d-1) then
+                  nint = idim*jdim
+                  call dft_copyfrom(nbf_at_i,idim,jdim,dbl_mb(k_p),
+     &              dbl_mb(k_g),icount_i,icount_j)
 
-               if(doschwarz) then
-                  pmat_max = dabsmax(idim*jdim,dbl_mb(k_dens))
-               else
-                  pmat_max=1d0
-               endif
-c
-               if(schw_ij*pmat_max.gt.thresh) then
-c
-               call int_1eelec(basis,ishell,basis,jshell,maxscr,
-     &                         dbl_mb(k_scr),nint,dbl_mb(k_buf),
-     &                         nder,points(1,iptr),npt_pass)
-#ifdef M12
-               if(ishell.ne.jshell)
-     D              call dscal(idim*jdim,2d0,dbl_mb(k_dens),1)
-#endif
-!DEC$ NOINLINE
-               call multi_reduce(dbl_mb(k_buf),dbl_mb(k_dens),
+                 if(doschwarz) then
+                    pmat_max = dabsmax(nint,dbl_mb(k_g))
+                 else
+                    pmat_max=1d0
+                 endif
+c
+                 if(schw_ij*pmat_max.gt.thresh) then
+c
+                 call int_1eelec(basis,ishell,basis,jshell,maxscr,
+     &                           dbl_mb(k_scr),nint,dbl_mb(k_buf),
+     &                           nder,points(1,iptr),npt_pass)
+                 if (iat.ne.jat) call dscal(nint,2d0,dbl_mb(k_g),1)
+c!DEC$ NOINLINE
+                 call multi_reduce(dbl_mb(k_buf),dbl_mb(k_g),
      &                           elfval(iptr),idim,jdim,
      N              npt_pass*(max(nder*3,1)))
+                 endif
                endif
-cc AJL/Begin/FDE
-               if (do_parallel) then
-                 next = nxtask(nproc,task_size)+1
-               else 
-                 next = next + 1
-               endif
-            end if
-cc AJL/End
-            end if  ! mod parallel loop
+              enddo
+            enddo
+            if (do_parallel) then
+              next = nxtask(nproc,task_size)+1
+            else 
+              next = next + 1
+            endif
+          endif
          end do   ! jshell
       end do    ! ishell
       if (do_parallel) next=nxtask(-nproc,task_size)
       enddo ! i_pass
-      if(doschwarz) call schwarz_tidy()
+      if(doschwarz.and.initschwarz) call schwarz_tidy()
       if (.not.ma_chop_stack(l_scr)) then
        call ma_summarize_allocated_blocks()
          call errquit
@@ -293,7 +328,7 @@ subroutine hnd_elfcon_0(basis,geom,g_dens,points,npt,elfval,nder,
 c
 c     Clean up MA data blocks
 c
-      if (.not.ma_pop_stack(l_dens)) call errquit
+      if (.not.ma_chop_stack(l_p)) call errquit
      &   ('hnd_elfcon, ma_pop_stack of l_dens failed',911,MA_ERR)
       return
       end
@@ -304,17 +339,22 @@ subroutine multi_reduce(mblock,block,rblock,idim,jdim,nblock)
       integer idim,jdim,nblock
       double precision mblock(idim,jdim,nblock), block(idim,jdim)
       double precision rblock(nblock) ! [out]
+      double precision ddot
+      external ddot
 c
       integer iblock,i,j
-         do j = 1, jdim
+c         do j = 1, jdim
       do iblock = 1, nblock
-!DEC$ LOOP COUNT MAX=40
-            do i = 1, idim
-               rblock(iblock)=rblock(iblock)+mblock(i,j,iblock)*
-     &                                       block(i,j)
-            enddo
-         enddo
+        rblock(iblock) = rblock(iblock) + 
+     $                   ddot(idim*jdim,block,1,mblock(1,1,iblock),1)
+c!DEC$ LOOP COUNT MAX=40
+c            do i = 1, idim
+c               rblock(iblock)=rblock(iblock)+mblock(i,j,iblock)*
+c     &                                       block(i,j)
+c            enddo
+c         enddo
       enddo
+     
 c
       return
       end
diff --git a/src/property/prop_input.F b/src/property/prop_input.F
index 8b635d7a4b6..90751ab6422 100644
--- a/src/property/prop_input.F
+++ b/src/property/prop_input.F
@@ -570,8 +570,8 @@ subroutine prop_input(rtdb)
       if (.not. rtdb_put(rtdb, 'molden:do_norm_janpa', mt_log, 1,
      $                               .false.          ))
      $     call errquit('prop_input: rtdb_put failed', 1, RTDB_ERR)
-      if (.not.rtdb_put(rtdb,'prop:do_fockbuild',mt_log,1,.false.))
-     $     call errquit('prop_input: rtdb_put failed',9, RTDB_ERR)
+c      if (.not.rtdb_put(rtdb,'prop:do_fockbuild',mt_log,1,.false.))
+c     $     call errquit('prop_input: rtdb_put failed',9, RTDB_ERR)
        else
           call errquit('prop_input: wrong molden_norm value',2,RTDB_ERR)
        endif
diff --git a/src/qmd/qmd_fix_momentum.F b/src/qmd/qmd_fix_momentum.F
index 5950227fffe..198381029fa 100644
--- a/src/qmd/qmd_fix_momentum.F
+++ b/src/qmd/qmd_fix_momentum.F
@@ -142,6 +142,12 @@ subroutine qmd_fix_momentum(n,m,v,r)
       end if
 c     calculate current kinetic energy
       call qmd_kinetic(n,m,v,KE_after)
+      if(KE_after.lt.1d-12) then
+       if(ga_nodeid().eq.0)
+     C        write(luout,*)
+     C        ' zero velocities after removal of roto-translations'
+       call errquit(' zero Kinetic Energy',0,GEOM_ERR)
+      endif
 c     rescale velocities to match kinetic energy on entry
       call qmd_rescale(n,m,v,KE_after,KE_in)
 c
diff --git a/src/qmd/qmd_init.F b/src/qmd/qmd_init.F
index cbd89cb7b3c..ed797a8e7d9 100644
--- a/src/qmd/qmd_init.F
+++ b/src/qmd/qmd_init.F
@@ -31,6 +31,9 @@ subroutine qmd_init(rtdb,nstep_nucl,dt_nucl,do_none,com_step,
       integer step_property
       integer step_tddft
       integer step_freq
+      character*8 sdate
+      character*10 stime
+      character*5 szone
       integer tvals(8)
       integer svals
       double precision dt_nucl      ! nuclear md time step
@@ -45,6 +48,7 @@ subroutine qmd_init(rtdb,nstep_nucl,dt_nucl,do_none,com_step,
       logical do_property
       logical do_tddft
       logical do_freq
+      logical qmmm_init
       integer inntsize
 c
       character*32 pname
@@ -61,7 +65,6 @@ subroutine qmd_init(rtdb,nstep_nucl,dt_nucl,do_none,com_step,
        call util_print_centered(LuOut,'NWChem QMD Module',40,.true.)
        write(LuOut,*)
        write(LuOut,*)
-c
        write(LuOut,*)
        write(LuOut,*)
        call util_print_centered
@@ -69,6 +72,14 @@ subroutine qmd_init(rtdb,nstep_nucl,dt_nucl,do_none,com_step,
        write(LuOut,*)
        write(LuOut,*)
       endif ! ga_nodeid
+c     check if qmmm is on
+       qmmm_init=.false.
+      if (.not. rtdb_get(rtdb,'qmmm:init',mt_log,1,qmmm_init))
+     $      qmmm_init = .false.
+      if(qmmm_init)
+     &   call errquit(pname//'qmd module not compatible with qmmm',0,
+     &                CAPMIS_ERR)
+c
 c
 c     total nuclear steps
       if (.not.rtdb_get(rtdb,'qmd:nstep_nucl',mt_int,1,nstep_nucl))
@@ -161,9 +172,12 @@ subroutine qmd_init(rtdb,nstep_nucl,dt_nucl,do_none,com_step,
       end if
 c
 c     random number seed
-      call date_and_time(values=tvals)
+      svals=0
+      if(ga_nodeid().eq.0) then
+         call date_and_time(sdate,stime,szone,tvals)
 c     current seconds x milliseconds + minutes
-      if (ga_nodeid().eq.0) svals = tvals(7)*tvals(8)+tvals(6)
+         svals = tvals(7)*tvals(8)+tvals(6)
+      endif
       call ga_brdcst(Msg_Vec_Stat+MSGINT,svals,inntsize,0)
       call ga_sync()
       if (.not.rtdb_get(rtdb,'qmd:rand_seed',mt_int,1,idum))
diff --git a/src/rdmft/recycling/wfn1/compile.bash b/src/rdmft/recycling/wfn1/compile.bash
index 3d11d536a90..7004013542e 100755
--- a/src/rdmft/recycling/wfn1/compile.bash
+++ b/src/rdmft/recycling/wfn1/compile.bash
@@ -1,2 +1,2 @@
-#!/bin/bash
+#!/usr/bin/env bash
 gfortran wfn1_test_para.F wfn1_f0df0f1.F wfn1_f1f2f3.F -o testpara
diff --git a/src/rimp2_grad/NOTES b/src/rimp2_grad/NOTES
index 65f8cdb2cd8..ac24f845b20 100644
--- a/src/rimp2_grad/NOTES
+++ b/src/rimp2_grad/NOTES
@@ -4,7 +4,7 @@ In some cases, the current implementation has been left with some
 holes to fill in for generality.
 
 General
-o Approximations other than V, especially assymetric, not well tested.
+o Approximations other than V, especially asymmetric, not well tested.
 o useful test technique: jobs with number of virtuals less than number
   of occupieds.
 o Are all integrals produced for gradients needed? (ap|D) integrals
@@ -13,7 +13,7 @@ o Are all integrals produced for gradients needed? (ap|D) integrals
 driver_xf:
 o No dynamic block sizing
 o xform_3cint should be modified to write out both 2-index and 3-index
-  transformed integrals to speed the assymmetric split of the SVS and
+  transformed integrals to speed the asymmetric split of the SVS and
   V approximations.
 o Schwarz screening for other than V approximation?
 
@@ -35,7 +35,7 @@ o p2am.F requires only Vx(C+A) block of L.  Irrelevant AxC block added
   P2(iy) and W2 (all in mk_l.F)
 
 nonsep2
-o g_V should probably be distirbuted on shell blocks
+o g_V should probably be distributed on shell blocks
 
 Helpful debugging tips:
 o Run jobs for which number of number of virtuals < occupied
diff --git a/src/rism/tests/CH3CO2/readme_CH3CO2.txt b/src/rism/tests/CH3CO2/readme_CH3CO2.txt
index 3c90355eeeb..56224f8c42a 100644
--- a/src/rism/tests/CH3CO2/readme_CH3CO2.txt
+++ b/src/rism/tests/CH3CO2/readme_CH3CO2.txt
@@ -10,5 +10,5 @@ solute-solvent RDFs and DCFs are calculated by 1D RISM-KH
 all other data listed in the article
 
 the calculations require Fourier transforms of solvent 
-as input. These transforms are to be refined before calcualtions
+as input. These transforms are to be refined before calculations
 to provide electroneutrality at k to 0.  
diff --git a/src/rism/tests/CH3CO2H/readme_CH3CO2H.txt b/src/rism/tests/CH3CO2H/readme_CH3CO2H.txt
index afc85b0b3e0..0956dce1bcb 100644
--- a/src/rism/tests/CH3CO2H/readme_CH3CO2H.txt
+++ b/src/rism/tests/CH3CO2H/readme_CH3CO2H.txt
@@ -10,5 +10,5 @@ solute-solvent RDFs and DCFs are calculated by 1D RISM-KH
 all other data listed in the article
 
 the calculations require Fourier transforms of solvent 
-as input. These transforms are to be refined before calcualtions
+as input. These transforms are to be refined before calculations
 to provide electroneutrality at k to 0.  
diff --git a/src/rism/tests/CH3NH3/Readme_CH3NH3.txt b/src/rism/tests/CH3NH3/Readme_CH3NH3.txt
index 26d3d5a989d..2d719016da0 100644
--- a/src/rism/tests/CH3NH3/Readme_CH3NH3.txt
+++ b/src/rism/tests/CH3NH3/Readme_CH3NH3.txt
@@ -10,5 +10,5 @@ solute-solvent RDFs and DCFs are calculated by 1D RISM-KH
 all other data listed in the article
 
 the calculations require Fourier transforms of solvent 
-as input. These transforms are to be refined before calcualtions
+as input. These transforms are to be refined before calculations
 to provide electroneutrality at k to 0.  
diff --git a/src/solvation/GNUmakefile b/src/solvation/GNUmakefile
index efc8a324133..9dbb778d82a 100644
--- a/src/solvation/GNUmakefile
+++ b/src/solvation/GNUmakefile
@@ -6,14 +6,17 @@
          mnsol.o\
          solv_data.o\
          cosmo_smd_output.o\
-         cosmo_vem_output.o hnd_cosmo_lib.o
+         cosmo_vem_output.o\
+	 cosmo_lebedev.o\
+	 cosmo_fibonacci.o
 
    OBJ_OPTIMIZE = cosmo_input.o \
          cosmo_initialize.o\
          cosmo_tidy.o\
          cosmo_def_radii.o\
          cosmo_charges.o\
-         grad_hnd_cos.o
+         grad_hnd_cos.o hnd_cosmo_lib.o hnd_coschg.o\
+	 cosmo_thomson.o
 
    LIBRARY = libsolvation.a
 
@@ -24,7 +27,7 @@
 
    LIB_INCLUDES = -I../nwdft/include -I../ddscf
 
-USES_BLAS = hnd_cosmo_lib.F
+USES_BLAS = hnd_cosmo_lib.F cosmo_lebedev.F
 
 HEADERS = ../property/prop.fh ../property/atomdata.fh cosmoP.fh cosmo_params.fh
 
diff --git a/src/solvation/cosmo_charges.F b/src/solvation/cosmo_charges.F
index 6dad526d084..ab19c4130a4 100644
--- a/src/solvation/cosmo_charges.F
+++ b/src/solvation/cosmo_charges.F
@@ -22,6 +22,7 @@ subroutine cosmo_charges(rtdb,basis,geom,ecos,some,
 #include "stdio.fh"
 #include "prop.fh"
 #include "cosmo_params.fh"
+#include "util_params.fh"
 c
       integer rtdb          !< [Input] The RTDB handle
       integer basis         !< [Input] The basis set handle
@@ -49,13 +50,12 @@ subroutine cosmo_charges(rtdb,basis,geom,ecos,some,
       integer l_efciat, k_efciat
       integer l_rad,  k_rad,  nrad
       integer l_occ,  k_occ
+      integer l_efczz, k_efczz
       integer nefc, ief, i, nat
       integer g_dens(3)  ! 1: up, 2: down, 3: total
       integer ndens,nvirt(2)
       logical stat
 c
-      double precision bohr
-      parameter (bohr=0.529177249d+00)
 c
       integer  ga_create_atom_blocked
       external ga_create_atom_blocked
@@ -92,6 +92,8 @@ subroutine cosmo_charges(rtdb,basis,geom,ecos,some,
      & call errquit('cosmo_charges malloc k_efcs failed',911,MA_ERR)
       if(.not.ma_push_get(mt_dbl,nefc,'cosmo efcz',l_efcz,k_efcz))
      & call errquit('cosmo_charges malloc k_efcz failed',911,MA_ERR)
+      if(.not.ma_push_get(mt_dbl,nefc,'cosmo efczz',l_efczz,k_efczz))
+     & call errquit('cosmo_charges malloc k_efczz failed',911,MA_ERR) 
       if(.not.ma_push_get(mt_int,nefc,'cosmo efciat',l_efciat,k_efciat))
      & call errquit('cosmo_charges malloc k_efciat failed',911,MA_ERR)
       if(.not.ma_push_get(mt_dbl,nat,'cosmo rad',l_rad,k_rad))
@@ -106,6 +108,9 @@ subroutine cosmo_charges(rtdb,basis,geom,ecos,some,
       if(.not.rtdb_get(rtdb,'cosmo:efcs',mt_dbl,  nefc,dbl_mb(k_efcs)))
      &   call errquit('cosmo_charges: rtdb get failed for efcs  ',914,
      &       RTDB_ERR)
+      if(.not.rtdb_get(rtdb,'cosmo:efczz',mt_dbl,nefc,dbl_mb(k_efczz)))
+     &   call errquit('cosmo_charges: rtdb get failed for efczz',914,
+     &       RTDB_ERR) 
       if(.not.rtdb_get(rtdb,'cosmo:efciat',
      &                 mt_int,nefc,int_mb(k_efciat)))
      &   call errquit('cosmo_charges: rtdb get failed for efciat',914,
@@ -113,7 +118,7 @@ subroutine cosmo_charges(rtdb,basis,geom,ecos,some,
       call cosmo_def_radii(rtdb,geom,nat,dbl_mb(k_rad))
       status = rtdb_get(rtdb,'cosmo:radius',mt_dbl, nat,dbl_mb(k_rad))
       do i = 0, nat-1
-        dbl_mb(k_rad+i) = dbl_mb(k_rad+i)/bohr
+        dbl_mb(k_rad+i) = dbl_mb(k_rad+i)/cau2ang
       enddo
 c
       if(out) then
@@ -190,9 +195,9 @@ subroutine cosmo_charges(rtdb,basis,geom,ecos,some,
 c
 c     ----- get -cosmo- charges -----
 c
-      cosmo_file = "cosmo.xyz"  ! default name
       call hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc,
      &                dbl_mb(k_efcc),dbl_mb(k_efcs),dbl_mb(k_efcz),
+     &                dbl_mb(k_efczz), 
      &                int_mb(k_efciat),dbl_mb(k_rad),ecos,cosmo_file)
 c
 c     ----- release memory block -----
@@ -246,11 +251,13 @@ subroutine cosmo_charges_from_dmat(rtdb,basis,geom,ecos,some,
 !     &                  cosmo_sccor
 !      common/hnd_cosdat/adiag,dsurf,dvol,srfmol,volmol,ptspatm
 #include "cosmo_params.fh"
+#include "util_params.fh"
 c
       integer l_efcc, k_efcc, l_efcs, k_efcs, l_efcz, k_efcz
       integer l_efciat, k_efciat
       integer l_rad,  k_rad,  nrad
       integer l_occ,  k_occ
+      integer l_efczz, k_efczz
       integer nefc, ief, i, nat
       integer g_dens(3)  ! 1: up, 2: down, 3: total
       integer ndens,nvirt(2)
@@ -258,8 +265,6 @@ subroutine cosmo_charges_from_dmat(rtdb,basis,geom,ecos,some,
 c
       character*255 cosmo_file
 c
-      double precision bohr
-      parameter (bohr=0.529177249d+00)
 c
       integer  ga_create_atom_blocked
       external ga_create_atom_blocked
@@ -296,6 +301,8 @@ subroutine cosmo_charges_from_dmat(rtdb,basis,geom,ecos,some,
      & call errquit('cosmo_charges malloc k_efcs failed',911,MA_ERR)
       if(.not.ma_push_get(mt_dbl,nefc,'cosmo efcz',l_efcz,k_efcz))
      & call errquit('cosmo_charges malloc k_efcz failed',911,MA_ERR)
+      if(.not.ma_push_get(mt_dbl,nefc,'cosmo efczz',l_efczz,k_efczz))
+     & call errquit('cosmo_charges malloc k_efczz failed',911,MA_ERR) 
       if(.not.ma_push_get(mt_int,nefc,'cosmo efciat',l_efciat,k_efciat))
      & call errquit('cosmo_charges malloc k_efciat failed',911,MA_ERR)
       if(.not.ma_push_get(mt_dbl,nat,'cosmo rad',l_rad,k_rad))
@@ -309,6 +316,9 @@ subroutine cosmo_charges_from_dmat(rtdb,basis,geom,ecos,some,
      &       RTDB_ERR)
       if(.not.rtdb_get(rtdb,'cosmo:efcs',mt_dbl,  nefc,dbl_mb(k_efcs)))
      &   call errquit('cosmo_charges: rtdb get failed for efcs  ',914,
+     &       RTDB_ERR)
+      if(.not.rtdb_get(rtdb,'cosmo:efczz',mt_dbl, nefc,dbl_mb(k_efczz)))
+     &   call errquit('cosmo_charges: rtdb get failed for efczz',914,
      &       RTDB_ERR)
       if(.not.rtdb_get(rtdb,'cosmo:efciat',
      &                 mt_int,nefc,int_mb(k_efciat)))
@@ -317,7 +327,7 @@ subroutine cosmo_charges_from_dmat(rtdb,basis,geom,ecos,some,
       call cosmo_def_radii(rtdb,geom,nat,dbl_mb(k_rad))
       status = rtdb_get(rtdb,'cosmo:radius',mt_dbl, nat,dbl_mb(k_rad))
       do i = 0, nat-1
-        dbl_mb(k_rad+i) = dbl_mb(k_rad+i)/bohr
+        dbl_mb(k_rad+i) = dbl_mb(k_rad+i)/cau2ang
       enddo
 c
       if(out) then
@@ -352,6 +362,7 @@ subroutine cosmo_charges_from_dmat(rtdb,basis,geom,ecos,some,
 c
       call hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc,
      &                dbl_mb(k_efcc),dbl_mb(k_efcs),dbl_mb(k_efcz),
+     &                dbl_mb(k_efczz), 
      &                int_mb(k_efciat),dbl_mb(k_rad),ecos,cosmo_file)
 c
 c     ----- release memory block -----
diff --git a/src/solvation/cosmo_fibonacci.F b/src/solvation/cosmo_fibonacci.F
new file mode 100644
index 00000000000..48585d83eef
--- /dev/null
+++ b/src/solvation/cosmo_fibonacci.F
@@ -0,0 +1,24 @@
+      subroutine cosmo_fibonacci(n,xyz,dsurf,dvol)
+      implicit none
+      integer n
+      double precision xyz(3,n)
+      double precision dsurf, dvol
+
+      integer i,ii
+      double precision eps, goldenratio, twopigr, phi, theta, sint
+      parameter(goldenratio = 0.5d0 + 0.5d0*sqrt(5.0d0) )
+      twopigr = 2d0*acos(-1d0)/goldenratio
+
+      dsurf = 4d0*acos(-1d0)/dble(n)
+      dvol  = dsurf/3d0
+
+      do i=0,n-1
+        ii = i+1
+        xyz(3,ii) = 1d0 - (2d0*i+1d0)/dble(n)
+        phi = twopigr * i
+        theta = acos(xyz(3,ii))
+        xyz(1,ii) = cos(phi)*sin(theta)
+        xyz(2,ii) = sin(phi)*sin(theta)
+      enddo
+
+      end subroutine
diff --git a/src/solvation/cosmo_initialize.F b/src/solvation/cosmo_initialize.F
index f0211b0cff6..ea6fad9a238 100644
--- a/src/solvation/cosmo_initialize.F
+++ b/src/solvation/cosmo_initialize.F
@@ -77,13 +77,12 @@ subroutine cosmo_initialize(rtdb,geom,basis,oprint)
       logical util_io_unit
       external util_io_unit
 c
-      double precision zero, one, pt5, radtol, def, bohr
+      double precision zero, one, pt5, radtol, def
       integer          mxpass
       data zero   /0.0d+00/
       data one    /1.0d+00/
       data pt5    /0.5d+00/
       data radtol /0.1d+00/
-      data bohr   /0.529177249d+00/
       data mxpass /6/
 c
       me=ga_nodeid()
@@ -258,12 +257,15 @@ subroutine cosmo_initialize(rtdb,geom,basis,oprint)
       maxbem   =4 ! used in Klamt-Schuurmann model but not in 
                   ! York-Karplus model
       ificos   =0
-      lineq    =0 ! 0: fast direct solver, 1: slow iterative solver
+      lineq    =-1 ! 0: direct solver, 1: iterative solver
       rsolv    =0.50d+00
-      zeta     =0.98d+00 ! apparently for Lebedev grids zeta=4.9
+      zeta     =4.50d+00 ! apparently for Lebedev grids zeta=4.9
       gammas   =1.00d+00 ! full switching, see York, Karplus Eq.86.
       swtol    =1.00d-04 ! switching tolerance, see York, Karplus
                          ! Eq.62-88.
+      iangleb  =-1
+      fibonacci=-1
+      thomson  =0
 c
 c MN solvation models -->
 c
@@ -317,6 +319,9 @@ subroutine cosmo_initialize(rtdb,geom,basis,oprint)
       status = rtdb_get(rtdb,'cosmo:gamma_s',mt_dbl,1,gammas) 
       status = rtdb_get(rtdb,'cosmo:sw_tol',mt_dbl,1,swtol) 
       status = rtdb_cget(rtdb,'cosmo:solvent',1,solvname_short)
+      status = rtdb_get(rtdb,'cosmo:iangleb',mt_int,1,iangleb)
+      status = rtdb_get(rtdb,'cosmo:fibonacci',mt_int,1,fibonacci)
+      status = rtdb_get(rtdb,'cosmo:thomson',mt_int,1,thomson)
 c
 c      nrad = 0 ! this block was moved below
 c      if (.not. rtdb_get(rtdb,'cosmo:nrrad',mt_int,1,nrad)) nrad = 0
@@ -528,17 +533,76 @@ subroutine cosmo_initialize(rtdb,geom,basis,oprint)
       endif
 c
       ificos=abs(ificos)
+c
+      do iat=1,nat
+         dbl_mb(k_rad+iat-1)=abs(dbl_mb(k_rad+iat-1))
+         if(dbl_mb(k_rad+iat-1).lt.radtol) then
+            dbl_mb(k_rad+iat-1)=zero
+         endif
+      enddo
+c
+c     ---- lebedev & fibonacci ----
+c
+      if ((iangleb.gt.0).and.(fibonacci.gt.0)) then
+        call errquit('cosmo_initialize: Lebedev or Fibonacci?',0,
+     $                INPUT_ERR)
+      endif
+
+      if ((do_cosmo_model.eq.do_cosmo_ks)) then
+        if (iangleb.gt.0) then
+          iangleb = -1
+        elseif (fibonacci.gt.0) then
+          fibonacci = -1
+        elseif (thomson.gt.0) then
+          thomson = 0
+        endif
+      endif
+
+      if (zeta.eq.0d0) then
+        if (iangleb.gt.0) then
+          zeta = 4.907d0
+        else
+          zeta = 4.500d0
+        endif
+      endif
+c
+c     ----- create boundary elements of cavity -----
+c
+      call hnd_cosset(rtdb,nat,dbl_mb(k_coscoor),dbl_mb(k_rad))
+c
+      if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1     ,nefc))
+     $   call errquit('cosmo_initialize: rtdb get failed for nefc',911,
+     &       rtdb_err)
+c
+c     Adjust lineq according to nefc
+c
+      if ((nefc.ge.7500).and.(lineq.eq.-1)) then
+        lineq = 1
+      elseif (lineq.ne.1) then
+        lineq = 0
+      endif
 c
       if(osome.and.me.eq.0) then
          write(luout,9993) lineq
-         write(luout,9991) minbem
-         if (do_cosmo_model.eq.DO_COSMO_KS) then
-           write(luout,9992) maxbem
-         endif
-         if(ificos.eq.0) then
-            write(luout,9990)
+         if ((iangleb.lt.1).and.(fibonacci.lt.1)) then
+           write(luout,9991) minbem
+           if (do_cosmo_model.eq.DO_COSMO_KS) then
+             write(luout,9992) maxbem
+           endif
+           if(ificos.eq.0) then
+              write(luout,9990)
+           else
+              write(luout,9989)
+           endif
+         elseif (fibonacci.lt.1) then
+           write(luout,9969)
+           write(luout,9968) iangleb
          else
-            write(luout,9989)
+           write(luout,9967)
+           write(luout,9966) fibonacci
+         endif
+         if (thomson.gt.1) then
+           write(luout,9965)
          endif
          if (do_cosmo_model.eq.DO_COSMO_KS) then
            write(luout,9994) rsolv
@@ -551,10 +615,6 @@ subroutine cosmo_initialize(rtdb,geom,basis,oprint)
          write(luout,9988)
       endif
       do iat=1,nat
-         dbl_mb(k_rad+iat-1)=abs(dbl_mb(k_rad+iat-1))
-         if(dbl_mb(k_rad+iat-1).lt.radtol) then
-            dbl_mb(k_rad+iat-1)=zero
-         endif
          if(osome.and.me.eq.0) then
            write(luout,9987) iat,dbl_mb(k_coszan+iat-1),
      &                           dbl_mb(k_rad+iat-1)
@@ -565,10 +625,6 @@ subroutine cosmo_initialize(rtdb,geom,basis,oprint)
      & call errquit('cosmo_initialize,ma_pop_stack of l_zan failed',
      & 911,MA_ERR)
 c
-c     ----- create boundary elements of cavity -----
-c
-      call hnd_cosset(rtdb,nat,dbl_mb(k_coscoor),dbl_mb(k_rad))
-c
 c     ----- done -----
 c
       if(osome.and.me.eq.0) then
@@ -619,9 +675,6 @@ subroutine cosmo_initialize(rtdb,geom,basis,oprint)
 c
 c     Create invnuc array and zero it
 c
-      if(.not.rtdb_get(rtdb,'cosmo:nefc',mt_int,1     ,nefc))
-     $   call errquit('cosmo_initialize: rtdb get failed for nefc',911,
-     &       rtdb_err)
       if (.not.bq_alloc(cosmo_bq_invnuc,nefc))
      &  call errquit("cosmo_initialize: could not allocate invnuc",
      &               nefc,MA_ERR)
@@ -674,6 +727,13 @@ subroutine cosmo_initialize(rtdb,geom,basis,oprint)
  9972 format(' surface charge correction     = ',a)
  9971 format(' Cosmo: York-Karplus, doi: 10.1021/jp992097l')
  9970 format(' Cosmo: Klamt-Schuurmann, doi: 10.1039/P29930000799')
+
+ 9969 format(' Using -Lebedev- grid')
+ 9968 format(' -iangleb',I4)
+ 9967 format(' Using -Fibonacci spiral- grid')
+ 9966 format(' -Number of points:',I4)
+ 9965 format(' Minimizing -Thomson- energy')
+
       end
 C>
 C> @}
diff --git a/src/solvation/cosmo_input.F b/src/solvation/cosmo_input.F
index 3447e9a80d9..9b4eb52adc6 100644
--- a/src/solvation/cosmo_input.F
+++ b/src/solvation/cosmo_input.F
@@ -72,6 +72,9 @@ subroutine cosmo_input(rtdb)
       integer iat, nfield, nrad, irad
       integer iscren, ifscrn, minbem, maxbem, ificos, lineq
       integer cosmo_screen, cosmo_sccor
+      integer iangleb
+      integer fibonacci
+      integer thomson
       integer l_rad, k_rad
       double precision dielec,dielecinf,rsolv,rad,zeta,gammas,swtol
       character*255 field
@@ -80,8 +83,6 @@ subroutine cosmo_input(rtdb)
       logical status
       character*30 tag
       character*255 token
-      double precision bohr
-      parameter  (bohr=0.529177249d+00)
       character*(rtdb_max_file) geom_geom  ! The "geometry" value
       character*(rtdb_max_file) cosmo_geom ! The geometry for which the COSMO
                                            ! parameters were set
@@ -139,9 +140,12 @@ subroutine cosmo_input(rtdb)
       ificos   =0
       lineq    =0  ! 0 fast direct solver, 1 slow iterative solver
       rsolv    =0.50d+00
-      zeta     =0.98d+00 ! apparently for Lebedev grids zeta=4.9
+      zeta     =4.50d+00 ! apparently for Lebedev grids zeta=4.9
       gammas   =1.00d+00 ! full switching, see York, Karplus Eq.86.
       swtol    =1.00d-04 ! switching tolerance, see York, Karplus Eq.62-88.
+      iangleb  =-1
+      fibonacci=-1
+      thomson  =0
 c
 c MN solvation models -->
 c
@@ -494,6 +498,31 @@ subroutine cosmo_input(rtdb)
          if (.not. rtdb_put(rtdb,'cosmo:ificos',mt_int,1,ificos))
      $        call errquit('cosmo_input: rtdb put failed',911, RTDB_ERR)
 c
+c   --- lebedev
+c
+      else if(inp_compare(.false.,'lebedev',field)) then
+         if(.not. inp_i(iangleb)) iangleb = 4
+         if (iangleb.lt.1)
+     $     call errquit('cosmo_input: lebedev <1',911,INPUT_ERR)
+         if(.not. rtdb_put(rtdb,'cosmo:iangleb',mt_int,1,iangleb))
+     $     call errquit('cosmo_input: rtdb put failed',911,RTDB_ERR)
+c
+c   --- fibonacci
+c
+      else if(inp_compare(.false.,'fibonacci',field)) then
+         if(.not. inp_i(fibonacci)) fibonacci = 86
+         if (fibonacci.lt.1)
+     $     call errquit('cosmo_input: fibonacci <1',911,INPUT_ERR)
+         if(.not. rtdb_put(rtdb,'cosmo:fibonacci',mt_int,1,fibonacci))
+     $     call errquit('cosmo_input: rtdb put failed',911,RTDB_ERR)
+c
+c   --- Thomson
+c
+      else if(inp_compare(.false.,'thomson',field)) then
+        thomson = 1
+        if(.not. rtdb_put(rtdb,'cosmo:thomson',mt_int,1,thomson))
+     $     call errquit('cosmo_input: rtdb put failed',911,RTDB_ERR)
+c
 c   --- lineq
 c
       else if(inp_compare(.false.,'lineq',field)) then
diff --git a/src/solvation/cosmo_lebedev.F b/src/solvation/cosmo_lebedev.F
new file mode 100644
index 00000000000..757889faf48
--- /dev/null
+++ b/src/solvation/cosmo_lebedev.F
@@ -0,0 +1,35 @@
+       subroutine cosmo_lebedev(iang,n,w,xyz)
+       implicit none
+#include "errquit.fh"
+       integer iac_max, mx_l_ang
+       parameter (iac_max=29, mx_l_ang=5810)
+
+       integer iang,jang,i,n
+       integer idum(mx_l_ang)
+       double precision xyz(3,*),w(*)
+       double precision wleb(mx_l_ang,iac_max)
+       double precision zleb(3,mx_l_ang,iac_max)
+
+       integer, external :: xc_leb_acc2nrd
+
+       if (iang.lt.1)
+     $   call errquit('cosmo_lebedev: iangleb is <1',iang,INPUT_ERR)
+       if (iang.gt.iac_max)
+     $   call errquit('cosmo_lebedev: iangleb is >29',iang,INPUT_ERR)
+
+       select case (iang)
+       case (3,4)
+         jang = 4
+       case (9,10,11)
+         jang = 11
+       case default
+         jang = iang
+       end select
+
+       call xc_lebedev(n, .false., wleb, zleb, idum, idum, jang)
+       n = xc_leb_acc2nrd(jang)
+
+       call dcopy(3*n,zleb(1,1,jang),1,xyz,1)
+       call dcopy(n,wleb(1,jang),1,w,1)
+
+       end
diff --git a/src/solvation/cosmo_params.fh b/src/solvation/cosmo_params.fh
index debd0503860..6b0f8036672 100644
--- a/src/solvation/cosmo_params.fh
+++ b/src/solvation/cosmo_params.fh
@@ -4,10 +4,10 @@ c
       double precision dielec,dielecinf,screen,rsolv,zeta,gammas,swtol
       double precision adiag,dsurf,dvol,srfmol,volmol,ptspatm
       integer          do_cosmo_model,lineq,minbem,maxbem,ificos,ifscrn,
-     &                 cosmo_sccor
+     &                 cosmo_sccor,iangleb,fibonacci,thomson
       common/hnd_cospar/dielec,dielecinf,screen,rsolv,zeta,gammas,swtol
       common/hnd_cosmod/do_cosmo_model,lineq,minbem,maxbem,
      I     ificos,ifscrn,
-     &                  cosmo_sccor
+     &                  cosmo_sccor,iangleb,fibonacci,thomson
       common/hnd_cosdat/adiag,dsurf,dvol,srfmol,volmol,ptspatm
 
diff --git a/src/solvation/cosmo_thomson.F b/src/solvation/cosmo_thomson.F
new file mode 100644
index 00000000000..69154d04af5
--- /dev/null
+++ b/src/solvation/cosmo_thomson.F
@@ -0,0 +1,262 @@
+c     Minimize the electrostatic energy of a collection
+c     of point charges on the surface of a unit sphere. 
+c
+c     The implementation uses a Quasi-Newton method based
+c     on the inverse BFGS update. Currently, only the
+c     diagonal entries of the inverse hessian are updated.
+c     The values of the constants c1 and c2 were taken
+c     from the L-BFGS-B code of Zhu, Byrd, Nocedal and Morales.
+c
+c     Arfken convention (r,\theta,\phi) -> (radial,polar,azimuthal)
+c     is used. The radial coordinate is constrained to r=1.
+
+      subroutine cosmo_thomson(n,xyz)
+      implicit none
+#include "global.fh"
+#include "mafdecls.fh"
+#include "errquit.fh"
+      integer n
+      integer, parameter :: m = 100
+      double precision,dimension(3*n)   :: xyz
+
+      double precision energy, r, ri
+      double precision energy0,grad0,energy1,grad1,energy2
+      double precision dum, alpha, sy, ps
+
+      integer l_scoor,l_scoor2,l_sgrad,l_sgrad2,l_p,l_s,l_ys,l_ay,l_hess
+      integer iscoor,iscoor2,isgrad,isgrad2,ip,is,iys,iay,ihess
+
+      integer i,iter,tries,maxiter,maxtries
+
+      integer itheta, iphi
+      integer ix, iy, iz
+
+      double precision c1, c2
+      double precision,external :: ddot
+
+      parameter (maxiter = 1000, maxtries = 4)
+      parameter (c1 = 0.0001d0, c2 = 0.9d0)
+
+      if (.not.ma_push_get(mt_dbl,2*n,'scoor',l_scoor,iscoor))
+     $  call errquit('cosmo_thomson: allocation failed',1,MA_ERR) 
+      if (.not.ma_push_get(mt_dbl,2*n,'scoor2',l_scoor2,iscoor2))
+     $  call errquit('cosmo_thomson: allocation failed',1,MA_ERR) 
+      if (.not.ma_push_get(mt_dbl,2*n,'sgrad',l_sgrad,isgrad))
+     $  call errquit('cosmo_thomson: allocation failed',1,MA_ERR) 
+      if (.not.ma_push_get(mt_dbl,2*n,'sgrad2',l_sgrad2,isgrad2))
+     $  call errquit('cosmo_thomson: allocation failed',1,MA_ERR) 
+      if (.not.ma_push_get(mt_dbl,2*n,'s',l_s,is))
+     $  call errquit('cosmo_thomson: allocation failed',1,MA_ERR) 
+      if (.not.ma_push_get(mt_dbl,2*n,'p',l_p,ip))
+     $  call errquit('cosmo_thomson: allocation failed',1,MA_ERR) 
+      if (.not.ma_push_get(mt_dbl,2*n,'ys',l_ys,iys))
+     $  call errquit('cosmo_thomson: allocation failed',1,MA_ERR) 
+      if (.not.ma_push_get(mt_dbl,2*n,'ay',l_ay,iay))
+     $  call errquit('cosmo_thomson: allocation failed',1,MA_ERR) 
+      if (.not.ma_push_get(mt_dbl,2*n,'hess',l_hess,ihess))
+     $  call errquit('cosmo_thomson: allocation failed',1,MA_ERR) 
+
+      !Cartesian -> Spherical transformation
+      do i=1,n
+        ix = 3*(i-1) + 1
+        iy = 3*(i-1) + 2
+        iz = 3*(i-1) + 3
+        itheta = 2*(i-1) + 0
+        iphi   = 2*(i-1) + 1
+        dbl_mb(iscoor+itheta) = acos(xyz(iz))
+        dbl_mb(iscoor+iphi)   = atan2(xyz(iy),xyz(ix))
+      enddo
+
+      ! Initialize the elements of the inverse Hessian
+      ! (Value was obtained by trial and error)
+      if (n.gt.1000) then
+        call dfill(2*n,0.001d0,dbl_mb(ihess),1)
+      else
+        call dfill(2*n,0.01d0,dbl_mb(ihess),1)
+      endif
+
+      ! Compute the initial repulsion energy and gradient 
+      call thomson_grad(dbl_mb(isgrad),dbl_mb(iscoor),energy,n)
+
+      do iter=0,maxiter
+
+        ! Save energy and norm2 of the gradient
+        dum = ddot(2*n,dbl_mb(isgrad),1,dbl_mb(isgrad),1)
+        if (iter.eq.0) then
+          energy0 = energy
+          grad0 = sqrt(dum)
+        endif
+        energy1 = energy
+        grad1 = sqrt(dum)
+
+        ! Exit if norm2 is small
+        if (sqrt(dum).lt.1d-3) exit
+
+        ! Quasi-Newton step
+        do i=0,2*n-1
+          dbl_mb(ip+i) = -dbl_mb(ihess+i)*dbl_mb(isgrad+i)
+        enddo
+        ps = ddot(2*n,dbl_mb(ip),1,dbl_mb(isgrad),1)
+
+        ! Currently, we do not perform an exact line search.
+        ! Instead, we guess the value of alpha and check
+        ! if the strong Wolfe conditions are met. If the 
+        ! conditions are not met, alpha is divided by 3 and
+        ! a new check is performed.
+        alpha = 1d0
+
+        do tries=1,maxtries
+          ! Update coordinates according to current step size
+          call dcopy(2*n,dbl_mb(iscoor),1,dbl_mb(iscoor2),1)
+          call daxpy(2*n,alpha,dbl_mb(ip),1,dbl_mb(iscoor2),1)
+
+          ! Compute new energy and gradient
+          call thomson_grad(dbl_mb(isgrad2),dbl_mb(iscoor2),energy2,n)
+
+          ! Check strong Wolfe conditions
+          if ( (energy2.le.energy+c1*alpha*ps) .and.
+     $         (abs(ddot(2*n,dbl_mb(ip),1,dbl_mb(isgrad2),1))
+     $         .le.abs(c2*ps) )) then
+            exit
+
+          ! Scale alpha and try again
+          elseif (tries.lt.maxtries) then
+            alpha = alpha*0.3d0
+
+          ! If energy is growing, restart inverse Hessian diagonal
+          elseif (energy2.gt.energy) then
+            if (n.gt.1000) then
+              call dfill(2*n,0.002d0,dbl_mb(ihess),1)
+            else
+              call dfill(2*n,0.0002d0,dbl_mb(ihess),1)
+            endif
+          endif
+        enddo
+
+        ! BFGS update on the diagonal
+        call dcopy(2*n,dbl_mb(ip),1,dbl_mb(is),1)
+        call dscal(2*n,alpha,dbl_mb(is),1)
+
+        alpha = 0d0
+        do i=0,2*n-1
+          dbl_mb(iys+i) = dbl_mb(isgrad2+i) - dbl_mb(isgrad+i)
+          dbl_mb(iay+i) = dbl_mb(ihess+i)*dbl_mb(iys+i)
+          alpha = alpha + dbl_mb(iay+i)*dbl_mb(iys+i)
+        enddo
+        sy = ddot(2*n,dbl_mb(is),1,dbl_mb(iys),1)
+
+        ! Don't update if denominator gets too small
+        if (sy.gt.1d-6) then
+          alpha = (sy+alpha)/sy**2
+          do i=0,2*n-1
+            dbl_mb(ihess+i) = dbl_mb(ihess+i) + 
+     $      alpha*dbl_mb(is+i)**2 - 2d0/sy*dbl_mb(iay+i)*dbl_mb(is+i)
+          enddo
+        endif
+
+        ! Update coordinates, gradients and energy
+        call dcopy(2*n,dbl_mb(iscoor2),1,dbl_mb(iscoor),1)
+        call dcopy(2*n,dbl_mb(isgrad2),1,dbl_mb(isgrad),1)
+        energy = energy2
+      
+      enddo
+
+      ! Transform Spherical -> Cartesian coordinates
+      do i=1,n
+        ix = 3*(i-1) + 1
+        iy = 3*(i-1) + 2
+        iz = 3*(i-1) + 3
+        itheta = 2*(i-1) + 0
+        iphi   = 2*(i-1) + 1
+        xyz(ix) = sin(dbl_mb(iscoor+itheta))*cos(dbl_mb(iscoor+iphi))
+        xyz(iy) = sin(dbl_mb(iscoor+itheta))*sin(dbl_mb(iscoor+iphi))
+        xyz(iz) = cos(dbl_mb(iscoor+itheta))
+      enddo
+
+      ! Print Minimization Summary
+      if (ga_nodeid().eq.0) then
+        write(*,*)
+        write(*,*) "  Solving Thomson problem locally "
+        write(*,'("    Initial Energy: ",F22.8)') energy0
+        write(*,'("  Initial Gradient: ",F22.8)') grad0
+        write(*,'("      Final Energy: ",F22.8)') energy1
+        write(*,'("    Final Gradient: ",F22.8)') grad1
+      endif
+
+      ! Make sure all the processes have the same set of
+      ! Cartesian coordiantes
+      call ga_brdcst(0,xyz,ma_sizeof(mt_dbl,3*n,mt_byte),0)
+
+      if (.not.ma_chop_stack(l_scoor))
+     $  call errquit('cosmo_thomson: could not chop stack',0,MA_ERR) 
+
+      end
+
+
+c     Computes the electrostatic repulsion energy and
+c     gradient for a collection a charges on the surface
+c     of a unit sphere. Spherical coordinates are used.
+
+      subroutine thomson_grad(grad,coor,energy,n)
+      implicit none
+#include "global.fh"
+      integer n
+      double precision energy
+      double precision,dimension(2*n) :: grad, coor
+
+      integer i, j
+      integer itheta, iphi
+      integer jtheta, jphi
+
+      double precision r, ri, ri3
+      double precision theta1,theta2,phi1,phi2
+      double precision sin1,cos1,sin2,cos2,sin12,cos12
+
+      grad(:) = 0d0
+      energy = 0d0
+      do i=1+ga_nodeid(),n,ga_nnodes()
+        itheta = 2*(i-1) + 1
+        iphi   = 2*(i-1) + 2
+
+        theta1 = coor(itheta)
+        phi1   = coor(iphi)
+
+        sin1 = sin(theta1)
+        cos1 = cos(theta1)
+        do j=1,i-1
+          jtheta = 2*(j-1) + 1
+          jphi   = 2*(j-1) + 2
+
+          theta2 = coor(jtheta)
+          phi2   = coor(jphi)
+
+          sin2 = sin(theta2)
+          cos2 = cos(theta2)
+          cos12 = cos(phi1-phi2)
+          sin12 = sin(phi1-phi2)
+
+          ! Distance between two points on the
+          ! surface of the unit sphere
+          r = sqrt(2d0 - 2*(sin1*sin2*cos12+cos1*cos2))
+          ri = 1d0/r
+          ri3 = ri**3
+
+          energy = energy + ri
+
+          grad(itheta) = grad(itheta) - 
+     $               (sin1*cos2 - cos1*sin2*cos12)*ri3
+          grad(jtheta) = grad(jtheta) -
+     $               (cos1*sin2 - sin1*cos2*cos12)*ri3     
+
+          ! Azimuthal gradient has a 1/sin(theta) factor
+          grad(iphi) = grad(iphi) - sin2*sin12*ri3
+          grad(jphi) = grad(jphi) + sin1*sin12*ri3
+        enddo
+      enddo
+
+      call dgop(0,energy,1,'+')
+      call dgop(0,grad,2*n,'+')
+      call dscal(2*n,0.5d0,grad,1)
+
+      end subroutine
+      
diff --git a/src/solvation/grad_hnd_cos.F b/src/solvation/grad_hnd_cos.F
index 5d2fd12342b..10c7e5cd6c6 100644
--- a/src/solvation/grad_hnd_cos.F
+++ b/src/solvation/grad_hnd_cos.F
@@ -62,7 +62,9 @@ subroutine grad_hnd_cos ( H, lbuf, scr, lscr,
 #include "rtdb.fh"
 #include "sym.fh"
 #include "stdio.fh"
+#include "schwarz.fh"
 #include "prop.fh"
+#include "util_params.fh"
 
 C-------------------------parameters--------------------------------
       integer g_dens !< [Input] the total electron density matrix GA
@@ -108,19 +110,35 @@ subroutine grad_hnd_cos ( H, lbuf, scr, lscr,
       integer iefc        ! counter over COSMO charges
       integer iefc_c      ! memory index for COSMO charge coordinates
       integer iefc_q      ! memory index for COSMO charges
-
+      integer l_efczz
+      integer k_efczz
+
+      integer max_sh_bf
+      integer l_efcs, k_efcs
+      integer l_p, k_p
+      integer l_inv, k_inv
+      integer l_map, k_map
+      integer max_at_nefc
+      integer jefc
+      integer nefc_at_k
+      integer nao2
+
+      double precision locder(3,3), q1
       double precision dE, qfac, fact, dx, dy, dz, rr
-      double precision invscreen, bohr, pi
+      double precision invscreen, pi
       double precision zeta1, zeta2, zeta12
-      parameter (bohr=0.529177249d0)
+      double precision qmax, pmax, est_int
 
-      logical status, pointforce
+      logical status, pointforce, ateq
 
-      double precision util_erf, cosff, cosdff
-      external         util_erf, cosff, cosdff
+      double precision derf, cosff, cosdff
+      external cosff, cosdff
 
       integer nxtask, task_size
       external nxtask
+
+      double precision dabsmax
+      external dabsmax
 c
       double precision rin, rout, alphai, xyzff
       integer iat
@@ -166,7 +184,7 @@ subroutine grad_hnd_cos ( H, lbuf, scr, lscr,
       status = rtdb_get(rtdb,'cosmo:radius',mt_dbl,nat,
      $                  dbl_mb(k_rad))
       do iat1=0,nat-1
-        dbl_mb(k_rad+iat1) = dbl_mb(k_rad+iat1)/bohr
+        dbl_mb(k_rad+iat1) = dbl_mb(k_rad+iat1)/cau2ang
       enddo
 c
       if (.not.ma_push_get(MT_INT,nefc,"efciat",l_efciat,k_efciat))
@@ -176,6 +194,46 @@ subroutine grad_hnd_cos ( H, lbuf, scr, lscr,
      $                 int_mb(k_efciat)))
      $   call errquit('grad_hnd_cos: rtdb get failed for iatefc',915,
      $                rtdb_err)
+c
+      if(.not.bas_nbf_cn_max(basis,max_sh_bf))
+     $ call errquit('grad_hnd_cos: bas_nbf_cn_max failed',0,BASIS_ERR) 
+      if(.not.ma_push_get(mt_dbl,nefc,'efcs',l_efcs,k_efcs))
+     $ call errquit('grad_hnd_cos: efcs alloc failed',0,MA_ERR) 
+      if(.not.rtdb_get(rtdb,'cosmo:efcs',mt_dbl,nefc,dbl_mb(k_efcs)))
+     $ call errquit('grad_hnd_cos: rtdb_get failed',0,RTDB_ERR)
+      if(.not.ma_push_get(mt_dbl,nefc,'efczz',l_efczz,k_efczz))
+     $ call errquit('grad_hnd_cos: efczz alloca failed',0,MA_ERR) 
+      if(.not.rtdb_get(rtdb,'cosmo:efczz',mt_dbl,nefc,dbl_mb(k_efczz)))
+     $ call errquit('grad_hnd_cos: rtdb_get failed',0,RTDB_ERR)
+      if(.not.ma_push_get(mt_dbl,max_sh_bf**2,'shell p',l_p,k_p))
+     $ call errquit('grad_hnd_cos: shell p alloc failed',0,MA_ERR) 
+      if(.not.ma_push_get(mt_int,2*nat,'atom->efc map',l_map,k_map))
+     $ call errquit('grad_hnd_cos: atom ap alloc failed',0,MA_ERR) 
+
+      call ga_sync()
+
+      call ifill(nat,-1,int_mb(k_map),2)
+      call ifill(nat, 0,int_mb(k_map+1),2)
+
+      jefc = 1
+      max_at_nefc = 0
+      do iat1=1,nat
+        do iefc=jefc,nefc
+          if (int_mb(k_efciat+iefc-1).eq.iat1) then
+            if (iefc.eq.jefc) int_mb(k_map+(iat1-1)*2) = iefc
+            int_mb(k_map+1+(iat1-1)*2) = iefc
+          endif
+        enddo
+        if (int_mb(k_map+(iat1-1)*2).eq.-1) cycle
+        jefc = int_mb(k_map+1+(iat1-1)*2) + 1
+        max_at_nefc = max(max_at_nefc,int_mb(k_map+1+(iat1-1)*2) -
+     $                                int_mb(k_map+0+(iat1-1)*2) + 1)
+      enddo
+      qmax = dabsmax(nefc,dbl_mb(iefc_q))*nefc
+
+      if(.not.ma_push_get(mt_dbl,max_at_nefc,'zeros',l_inv,k_inv))
+     $  call errquit('grd_hnd_cos: zeros allocation failed',0,MA_ERR) 
+      call dfill(max_at_nefc,0d0,dbl_mb(k_inv),1)
 c
       call hf_print_set(1)
 
@@ -197,6 +255,10 @@ subroutine grad_hnd_cos ( H, lbuf, scr, lscr,
               goto 1010
             endif
 
+            ateq = iat1.eq.iat2
+            est_int = schwarz_atom(iat1,iat2)
+            if (est_int*qmax.lt.1d-14) goto 1010
+
             if (oskel) then
                if (.not. sym_atom_pair(geom, iat1, iat2, qfac))
      $              goto 1010
@@ -208,12 +270,15 @@ subroutine grad_hnd_cos ( H, lbuf, scr, lscr,
             status = bas_ce2cnr(basis,iat1,iac1f,iac1l)
             status = bas_ce2cnr(basis,iat2,iac2f,iac2l)
 
-            call ga_get (g_dens, iab1f,iab1l,iab2f,iab2l,dens,max_at_bf)
+            call ga_get (g_dens, iab2f,iab2l,iab1f,iab1l,dens,max_at_bf)
 
             do 70, ish1 = iac1f, iac1l
-              if ( iat1.eq.iat2 ) iac2l = ish1
+              if ( ateq ) iac2l = ish1
               do 60, ish2 = iac2f, iac2l
 
+                est_int = schwarz_shell(ish1,ish2)
+                if (est_int*qmax.lt.1d-14) goto 60
+
 C               shell block in atomic (D/Dw)-matrix block
                 status = bas_cn2bfr(basis,ish1,if1,il1)
                 if1 = if1 - iab1f + 1
@@ -247,84 +312,52 @@ subroutine grad_hnd_cos ( H, lbuf, scr, lscr,
                 endif
 
                 nint = ( im1 - if1 + 1 ) * ( im2 - if2 + 1 )
-
-                do iefc = 1, nefc
-
-                  ic=1
-                  do iat3 = 1, 3 ! centers A, B, and C
-                    do icart = 1, 3
-                      do ip1 = if1, im1
-                        do ip2 = if2, im2
-                          H(ic)=0.0D0
-                          ic = ic + 1
-                        enddo
-                      enddo
-                    enddo
+                nao2 = ( il1 - if1 + 1 ) * ( il2 - if2 + 1 )
+                
+                ic = 0
+                do ip1 = if1, il1
+                  do ip2 = if2, il2
+                    dbl_mb(k_p+ic) = dens(ip2,ip1)
+                    ic = ic + 1
                   enddo
+                enddo
 
-C                 1el. -cosmo- derivatives
-c                 Currently calculated on for every COSMO charge
-c                 separately.
-                  call intd_1epot_cosmo(basis,ish1,basis,ish2,lscr,scr,
-     &                 lbuf,H,dbl_mb(iefc_c+3*(iefc-1)),
-     &                 dbl_mb(iefc_q+iefc-1),1)
+                q1 = qfac
+                if (ish1.ne.ish2) q1 = q1*2d0
+                pmax = dabsmax(nao2,dbl_mb(k_p))
 
-C     D x H
-c
-c                 Do center A (associated with ish1)
-c
-                  ic=1
-                  do icart = 1, 3
-                    dE = 0.D0
-                    do ip1 = if1, il1
-                      do ip2 = if2, il2
-                        dE = dE + dens(ip1,ip2) * H(ic)
-                        ic = ic + 1
-                      enddo
-                    enddo
-                    if ( iat1.ne.iat2 .or. ish1.ne.ish2 ) dE = dE + dE
-                    dE = dE * qfac
-                    frc_cos_elq(icart,iat1)
-     &              = frc_cos_elq(icart,iat1) - dE
-                  enddo
-c
-c                 Do center B (associated with ish2)
-c
-                  do icart = 1, 3
-                    dE = 0.D0
-                    do ip1 = if1, il1
-                      do ip2 = if2, il2
-                        dE = dE + dens(ip1,ip2) * H(ic)
-                        ic = ic + 1
-                      enddo
-                    enddo
-                    if ( iat1.ne.iat2 .or. ish1.ne.ish2 ) then
-                      dE = dE + dE
-                    else
-                      dE = 0.0d0
-                    endif
-                    dE = dE * qfac
-                    frc_cos_elq(icart,iat2)
-     &              = frc_cos_elq(icart,iat2) - dE
-                  enddo
-c
-c                 Do center C, i.e. the Cosmo charge (associated with
-c                 the atom stored in int_mb(k_efciat))
-c
-                  do icart = 1, 3
-                    dE = 0.D0
-                    do ip1 = if1, il1
-                      do ip2 = if2, il2
-                        dE = dE + dens(ip1,ip2) * H(ic)
-                        ic = ic + 1
-                      enddo
-                    enddo
-                    if ( iat1.ne.iat2 .or. ish1.ne.ish2 ) dE = dE + dE
-                    dE = dE * qfac
-                    frc_cos_elq(icart,int_mb(k_efciat+iefc-1))
-     &              = frc_cos_elq(icart,int_mb(k_efciat+iefc-1)) - dE
-                  enddo
+                est_int = est_int*pmax*abs(q1)
+                if (est_int*qmax.lt.1d-14) goto 60
+
+                do iat3=1,nat
+                  if (ateq .and. iat1.eq.iat3) cycle
+
+                  iefc = int_mb(k_map+(iat3-1)*2)
+                  if (iefc.eq.-1) cycle
+
+                  nefc_at_k = int_mb(k_map+1+(iat3-1)*2) - iefc + 1
+
+                  call dfill(9*nint,0d0,H,1)
 
+                  call intd_1epot_cosmo(basis,ish1,basis,ish2,lscr,scr,
+     &                 lbuf,H,dbl_mb(iefc_c+3*(iefc-1)),
+     &                 dbl_mb(iefc_q+iefc-1),dbl_mb(k_inv),nefc_at_k)
+
+                  if (ateq) then
+                    call dgemv('t',nao2,3,-q1,H,nao2,dbl_mb(k_p),1,
+     &                          1d0,frc_cos_elq(1,iat1),1)
+                    call dgemv('t',nao2,3,-q1,H(6*nao2+1),nao2,
+     &                          dbl_mb(k_p),1,1d0,frc_cos_elq(1,iat3),1)
+                  else
+                    call dgemv('t',nao2,9,-q1,H,nao2,dbl_mb(k_p),1,
+     &                          0d0,locder,1)
+                    frc_cos_elq(:,iat1) = frc_cos_elq(:,iat1) +
+     &                                    locder(:,1)
+                    frc_cos_elq(:,iat2) = frc_cos_elq(:,iat2) +
+     &                                    locder(:,2)
+                    frc_cos_elq(:,iat3) = frc_cos_elq(:,iat3) +
+     &                                    locder(:,3)
+                  endif
                 enddo
 
  60           continue
@@ -351,23 +384,10 @@ subroutine grad_hnd_cos ( H, lbuf, scr, lscr,
         invscreen = 1.0d0/(1.0d0*screen)
         do ich1 = 1, nefc
           if (do_cosmo_model.eq.DO_COSMO_YK) then
-            zeta1 = zeta*sqrt(ptspatm)
-     $            / (dbl_mb(k_rad+int_mb(k_efciat+ich1-1)-1)
-     $               * sqrt(2.0d0*pi))
-            xyzff = 1.0d0
-            do iat1 = 1, nat
-              if (iat1.ne.int_mb(k_efciat+ich1-1)) then
-                dx = coords(1,iat1,geom) - dbl_mb(0+3*(ich1-1)+iefc_c)
-                dy = coords(2,iat1,geom) - dbl_mb(1+3*(ich1-1)+iefc_c)
-                dz = coords(3,iat1,geom) - dbl_mb(2+3*(ich1-1)+iefc_c)
-                rr = sqrt(dx*dx+dy*dy+dz*dz)
-                if (rr.lt.rout(iat1)) then
-                  xyzff = xyzff
-     $                  * cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))
-                endif
-              endif
-            enddo
+            zeta1 = 0.5d0*dbl_mb(k_efcs+ich1-1)*invscreen
+     $               * dbl_mb(iefc_q+ich1-1)**2
           endif
+
           do iat1 = 1, nat
             dx = coords(1,iat1,geom) - dbl_mb(0+3*(ich1-1)+iefc_c)
             dy = coords(2,iat1,geom) - dbl_mb(1+3*(ich1-1)+iefc_c)
@@ -383,10 +403,9 @@ subroutine grad_hnd_cos ( H, lbuf, scr, lscr,
 c
             if (do_cosmo_model.eq.DO_COSMO_YK) then
               if (iat1.ne.int_mb(k_efciat+ich1-1)) then
-                fact = fact - 2.0d0*zeta1*sqrt(2.0d0/pi)*invscreen
-     $               * dbl_mb(iefc_q+ich1-1)**2
+                fact = fact - zeta1
      $               * cosdff((rr-rin(iat1))/(rout(iat1)-rin(iat1)))
-     $               / (rr*xyzff*(rout(iat1)-rin(iat1))
+     $               / (rr*(rout(iat1)-rin(iat1))
      $                  *cosff((rr-rin(iat1))/(rout(iat1)-rin(iat1))))
               endif
             endif
@@ -405,68 +424,83 @@ subroutine grad_hnd_cos ( H, lbuf, scr, lscr,
      $      = frc_cos_nucq(3,int_mb(k_efciat+ich1-1)) - dE
           enddo
         enddo
+      endif
 c
 c       Do cosmo charge - cosmo charge interaction
 c
-        invscreen = 1.0d0/(1.0d0*screen)
-        do ich1 = 1, nefc
+      invscreen = 1.0d0/(1.0d0*screen)
+      do ich1 = ga_nodeid()+1, nefc, nproc
+        if (do_cosmo_model.eq.DO_COSMO_YK) then
+          zeta1 = dbl_mb(k_efczz+ich1-1)
+        endif
+        do ich2 = 1, ich1-1
+          if (int_mb(k_efciat+ich1-1).eq.int_mb(k_efciat+ich2-1)) cycle
+
           if (do_cosmo_model.eq.DO_COSMO_YK) then
-            zeta1 = zeta*sqrt(ptspatm)
-     $            / (dbl_mb(k_rad+int_mb(k_efciat+ich1-1)-1)
-     $               * sqrt(2.0d0*pi))
+            zeta2 = dbl_mb(k_efczz+ich2-1)
+            zeta12 = zeta1*zeta2/sqrt(zeta1**2+zeta2**2)
           endif
-          do ich2 = 1, ich1-1
-            if (do_cosmo_model.eq.DO_COSMO_YK) then
-              zeta2 = zeta*sqrt(ptspatm)
-     $              / (dbl_mb(k_rad+int_mb(k_efciat+ich2-1)-1)
-     $                 * sqrt(2.0d0*pi))
-              zeta12 = zeta1*zeta2/sqrt(zeta1**2+zeta2**2)
-            endif
-            if (ich1.ne.ich2) then
-              dx = dbl_mb(0+3*(ich1-1)+iefc_c)
-     $           - dbl_mb(0+3*(ich2-1)+iefc_c)
-              dy = dbl_mb(1+3*(ich1-1)+iefc_c)
-     $           - dbl_mb(1+3*(ich2-1)+iefc_c)
-              dz = dbl_mb(2+3*(ich1-1)+iefc_c)
-     $           - dbl_mb(2+3*(ich2-1)+iefc_c)
-              rr = sqrt(dx*dx+dy*dy+dz*dz)
-              if (rr.lt.1.0d-6) then
-                fact = 0.0d0
-              else
-                if (do_cosmo_model.eq.DO_COSMO_KS) then
-                  fact = -invscreen*dbl_mb(iefc_q+ich1-1)
-     $                 * dbl_mb(iefc_q+ich2-1)/(rr**3)
-                else if (do_cosmo_model.eq.DO_COSMO_YK) then
-                  fact = +invscreen*dbl_mb(iefc_q+ich1-1)
-     $                 * dbl_mb(iefc_q+ich2-1) 
-     $                 * (2.0d0*zeta12/sqrt(pi)/(rr**2)
-     $                    * exp(-(zeta12*rr)**2)
-     $                    - util_erf(zeta12*rr)/(rr**3))
-                else
-                  call errquit("grad_hnd_cos: panic",
-     $                         do_cosmo_model,UERR)
-                endif
-              endif
-              dE = dx * fact
-              frc_cos_qq(1,int_mb(k_efciat+ich1-1)) 
-     $        = frc_cos_qq(1,int_mb(k_efciat+ich1-1)) + dE
-              frc_cos_qq(1,int_mb(k_efciat+ich2-1)) 
-     $        = frc_cos_qq(1,int_mb(k_efciat+ich2-1)) - dE
-              dE = dy * fact
-              frc_cos_qq(2,int_mb(k_efciat+ich1-1)) 
-     $        = frc_cos_qq(2,int_mb(k_efciat+ich1-1)) + dE
-              frc_cos_qq(2,int_mb(k_efciat+ich2-1)) 
-     $        = frc_cos_qq(2,int_mb(k_efciat+ich2-1)) - dE
-              dE = dz * fact
-              frc_cos_qq(3,int_mb(k_efciat+ich1-1)) 
-     $        = frc_cos_qq(3,int_mb(k_efciat+ich1-1)) + dE
-              frc_cos_qq(3,int_mb(k_efciat+ich2-1)) 
-     $        = frc_cos_qq(3,int_mb(k_efciat+ich2-1)) - dE
+          dx = dbl_mb(0+3*(ich1-1)+iefc_c)
+     $       - dbl_mb(0+3*(ich2-1)+iefc_c)
+          dy = dbl_mb(1+3*(ich1-1)+iefc_c)
+     $       - dbl_mb(1+3*(ich2-1)+iefc_c)
+          dz = dbl_mb(2+3*(ich1-1)+iefc_c)
+     $       - dbl_mb(2+3*(ich2-1)+iefc_c)
+          rr = sqrt(dx*dx+dy*dy+dz*dz)
+          if (rr.lt.1.0d-6 .and. do_cosmo_model.eq.do_cosmo_ks)then
+            fact = 0.0d0
+          elseif(rr.lt.1d-4.and.do_cosmo_model.eq.do_cosmo_yk)then
+            fact = invscreen*dbl_mb(iefc_q+ich1-1)*
+     $             dbl_mb(iefc_q+ich2-1)*4d0*zeta12**3/sqrt(pi)*
+     $             ((zeta12*rr)**2/5d0-1d0/3d0)
+          else
+            if (do_cosmo_model.eq.DO_COSMO_KS) then
+              fact = -invscreen*dbl_mb(iefc_q+ich1-1)
+     $             * dbl_mb(iefc_q+ich2-1)/(rr**3)
+            else if (do_cosmo_model.eq.DO_COSMO_YK) then
+              fact = +invscreen*dbl_mb(iefc_q+ich1-1)
+     $             * dbl_mb(iefc_q+ich2-1) 
+     $             * (2.0d0*zeta12/sqrt(pi)/(rr**2)
+     $                * exp(-(zeta12*rr)**2)
+     $                - derf(zeta12*rr)/(rr**3))
+            else
+              call errquit("grad_hnd_cos: panic",
+     $                     do_cosmo_model,UERR)
             endif
-          enddo
+          endif
+          dE = dx * fact
+          frc_cos_qq(1,int_mb(k_efciat+ich1-1)) 
+     $    = frc_cos_qq(1,int_mb(k_efciat+ich1-1)) + dE
+          frc_cos_qq(1,int_mb(k_efciat+ich2-1)) 
+     $    = frc_cos_qq(1,int_mb(k_efciat+ich2-1)) - dE
+          dE = dy * fact
+          frc_cos_qq(2,int_mb(k_efciat+ich1-1)) 
+     $    = frc_cos_qq(2,int_mb(k_efciat+ich1-1)) + dE
+          frc_cos_qq(2,int_mb(k_efciat+ich2-1)) 
+     $    = frc_cos_qq(2,int_mb(k_efciat+ich2-1)) - dE
+          dE = dz * fact
+          frc_cos_qq(3,int_mb(k_efciat+ich1-1)) 
+     $    = frc_cos_qq(3,int_mb(k_efciat+ich1-1)) + dE
+          frc_cos_qq(3,int_mb(k_efciat+ich2-1)) 
+     $    = frc_cos_qq(3,int_mb(k_efciat+ich2-1)) - dE
         enddo
-      endif
+      enddo
 c
+      if (.not.ma_pop_stack(l_inv)) 
+     $   call errquit("grad_hnd_cos: could not deallocate l_inv",
+     $                0,MA_ERR)
+      if (.not.ma_pop_stack(l_map)) 
+     $   call errquit("grad_hnd_cos: could not deallocate l_map",
+     $                0,MA_ERR)
+      if (.not.ma_pop_stack(l_p))
+     $   call errquit("grad_hnd_cos: could not deallocate l_p",
+     $                0,MA_ERR)
+      if (.not.ma_pop_stack(l_efczz))
+     $   call errquit("grad_hnd_cos: could not deallocate l_efczz",
+     $                0,MA_ERR) 
+      if (.not.ma_pop_stack(l_efcs))
+     $   call errquit("grad_hnd_cos: could not deallocate l_efcs",
+     $                0,MA_ERR)
       if (.not.ma_pop_stack(l_efciat))
      $   call errquit("grad_hnd_cos: could not deallocate l_efciat",
      $                0,MA_ERR)
diff --git a/src/solvation/hnd_coschg.F b/src/solvation/hnd_coschg.F
new file mode 100644
index 00000000000..0545520698e
--- /dev/null
+++ b/src/solvation/hnd_coschg.F
@@ -0,0 +1,1499 @@
+c
+C> \brief Calculate the screened COSMO charges
+C>
+C> ## Introduction ##
+C>
+C> In the COSMO model [1] the charges to represent the solvation effects
+C> are obtained from solving a linear system of equations \f$ Ax=b \f$.
+C> In this system \f$ b \f$ is the electrostatic potential at the 
+C> point charge positions. The matrix \f$ A \f$ consists of the 
+C> electrostatic interaction between two unit charges at the point
+C> charge position, i.e.
+C> \f{eqnarray*}{
+C>   A_{\mu\nu} &=& ||t_\mu - t_\nu||^{-1} \\\\
+C>   A_{\mu\mu} &=& 3.8 |S_\mu|^{-1/2} \\\\
+C>              &=& a_{\mathrm{diag}} |S_\mu|^{-1/2}
+C> \f}
+C> where \f$ S_\mu \f$ is the surface area associated with the COSMO
+C> charge (see [1] Eqs. 7a and 7b). The quantity \f$a_{\mathrm{diag}}\f$
+C> is evaluated using Eq.(B1). This is done in two steps in that the
+C> this quantity is evaluated for the unit sphere in `hnd_cossph`, any
+C> remaining scale factors are applied in the evaluation of \f$A\f$.
+C>
+C> The original COSMO approach has problems when charges approach each
+C> other and the interaction becomes singular. Therefore we have 
+C> added a model where the interactions are smooth [4]
+C> which is outlined below.
+C>
+C> ## Surface charges satisfying Gauss's theorem ##
+C>
+C> Solving these equations gives the "raw" COSMO charges \f$ x \f$.
+C> These charges should sum up to the total charge contained within 
+C> the Solvent Accessible Surface. For 2 reasons that will be in
+C> practice not be exactly true:
+C>
+C> - The discretization of the SAS is not perfect
+C>
+C> - The electron distribution being represented with Gaussian functions
+C>   extends beyond the SAS
+C>
+C> Therefore the raw COSMO charges are corrected by adding corrections
+C> based on a Lagrange multiplier technique [4]. The corresponding
+C> equations can be derived by starting from an energy expression
+C> in terms of the solute charge distribution and the surface charges.
+C> This energy expression including the Lagrange term is
+C> \f{eqnarray*}{
+C>   E(Q,q,\lambda) &=& \frac{1}{2}Q^TCQ + Q^TBq
+C>                   +  \frac{1}{2f(\epsilon)}q^TAq
+C>                   +  \lambda\left(f(\epsilon)Q_{in}+\sum_i q_i\right)
+C> \f}
+C> where \f$Q\f$ is the charge distribution of the solute (including
+C> both nucleii and electrons), \f$q\f$ is the surface charge
+C> distribution, \f$f(\epsilon)\f$ is the dielectric screening constant
+C> as discussed below, \f$Q_{in}\f$ is the charge within the cavity
+C> or equivalently the solute charge, and finally \f$A\f$, \f$B\f$,
+C> and \f$C\f$ are Coulomb matrices.
+C>
+C> From this equation the surface charges can be derived by minimizing
+C> \f$E\f$ wrt \f$q\f$ and \f$\lambda\f$. This yields
+C> \f{eqnarray*}{
+C>    \frac{\partial E}{\partial q} 
+C>       &=& BQ + \frac{1}{f(\epsilon)}Aq + \Lambda = 0\\\\
+C>    \frac{\partial E}{\partial \lambda}
+C>       &=& f(\epsilon)Q_{in} + \sum_i q_i = 0
+C> \f}
+C> where \f$\Lambda\f$ is a vector of which each element is
+C> \f$\lambda\f$, i.e. \f$\forall_i, \Lambda_i = \lambda\f$. 
+C> Next we get
+C> \f{eqnarray*}{
+C>   q &=& -f(\epsilon)A^{-1}\left(BQ+\Lambda\right) \\\\
+C>   \lambda &=& \frac{Q_{in}-\sum_i\left[A^{-1}BQ\right]_i}{
+C>                     \sum_{ij}A^{-1}_{ij}}
+C> \f}
+C> Because \f$E\f$ is variationally optimized wrt \f$Q\f$, \f$q\f$,
+C> and \f$\lambda\f$ the gradient expression only involves derivatives
+C> of \f$A\f$, \f$B\f$ and \f$C\f$ just like the original COSMO
+C> gradients [1].
+C>
+C> Previously the surface charge correction was implemented by scaling
+C> the raw COSMO charges.
+C> However, this led to complications with neutral molecules
+C> where the correct integrated surface charge is 0. Hence the 
+C> correction factor would be 0 as well, eliminating the COSMO charges
+C> and hence all solvation effects. This problem had been patched by
+C> calculating the COSMO charges for the nucleii and the electrons 
+C> separately. This led to a cumbersome and expensive algorithm. So
+C> the use of a Lagrange constraint is a solution that is
+C> preferred over scaling the charges. The difference between the two
+C> approaches should be small provided the discretization is fine
+C> enough.
+C>
+C> In the COSMO model [1] it is realized that dielectric screening
+C> scales as
+C> \f{eqnarray*}{
+C>   f(\epsilon) &= \frac{\epsilon-1}{\epsilon+a}, & 0\le a \le 2
+C> \f}
+C> Klamt and Sch&uuml;&uuml;rmann suggested to use \f$ a = 1/2 \f$, 
+C> essentially based on an argument that the true value should not 
+C> exceed 1 (see appendix A). Stevanovich and Truong [3] realized that
+C> the screened charges should be such that the Gauss theorem holds,
+C> which requires \f$ a = 0 \f$ (see Eq. (5)). Based on this physical
+C> motivation the latter value is used by default.
+C>
+C> The linear system of equations to be solved may be tackled in 2
+C> different ways. For small systems a direct solver is appriopriate,
+C> whereas for large systems an iterative solver is used. These solvers
+C> have different implications. If \f$ N \f$ is the number of COSMO
+C> charges then
+C>
+C> - the direct solver uses \f$ O(N^2) \f$ memory and \f$ O(N^3) \f$
+C>   instructions
+C>
+C> - the iterative solver uses \f$ O(N) \f$ memory and \f$ k*O(N^2) \f$
+C>   instructions (\f$ k \f$ is the number of iterations to convergence)
+C>
+C> The costs are based on the assumptions that for the direct solver
+C> the matrix is stored explicitly and the inverse is not stored but
+C> recalculated every time. For the iterative solver only a 
+C> matrix-vector multiplication is implemented that regenerates the
+C> matrix elements every time, and the number of iterations is roughly
+C> independent from the values of the matrix. 
+C>
+C> Based on these assumptions the iterative solver is optimal for large
+C> systems both with respect to memory requirements as well as compute
+C> requirements. The case for the iterative solver can be improved 
+C> further by parallelizing the matrix-vector multiplication which
+C> reduces the compute cost per processor to \f$ k*O(N^2)/N_{proc} \f$.
+C> Furthermore if we start the iterative solver in each SCF cycle with
+C> the solution from the previous iteration rather than \f$ x=0 \f$ then
+C> \f$ k \f$ may be reduced as well. In practice \f$ k \f$ does not
+C> depend strongly on the initial value of \f$ x \f$, reductions by at
+C> most a factor 2 are seen when the SCF is nearly converged.
+C>
+C> ## Matching terms up ##
+C>
+C> When the COSMO charges have been calculated as described above on 
+C> would like to evaluate the \f$E(Q,q,\lambda)\f$ expression to
+C> obtain the energy of a solvated system. To do this successfully
+C> we need to account for every contribution and see where that is
+C> calculated. The \f$E(Q,q,\lambda)\f$ lists a number of terms:
+C>
+C> - The \f$\frac{1}{2}Q^TCQ\f$ term includes all terms that involve
+C>   the quantum system in vacuum. In particular \f$Q\f$ combines the
+C>   nuclear charges as well as the electron density. 
+C>
+C> - The \f$Q^TBq\f$ term includes all interactions between the charges
+C>   of the QM system and the COSMO point charges.
+C>
+C> - The \f$\frac{1}{2f(\epsilon)}q^TAq\f$ term includes the self
+C>   interaction between the COSMO charges.
+C>
+C> In reality the QM code must optimize the electronic structure under
+C> the influence of the COSMO charges. So while the total energy of
+C> the solvated system is calculated as 
+C> \f{eqnarray*}{
+C>    E_{\mathrm{tot}} &=&
+C>    E_1 + E_2 + E_{\mathrm{nuc}} + E_{\mathrm{COSMO}}
+C> \f}
+C> these terms involve non-trivial combinations of terms in 
+C> \f$E(Q,q,\lambda)\f$. The contributions included are
+C>
+C> - The term \f$E_1\f$ includes the electron-nuclear attraction 
+C>   as well as the electron-COSMO charge interaction.
+C>
+C> - The term \f$E_2\f$ is just the 2-electron term.
+C>
+C> - The term \f$E_{\mathrm{nuc}}\f$ just contains the nuclear-nuclear
+C>   repulsion.
+C>
+C> - The \f$E_{\mathrm{COSMO}}\f$ is a catch all entity that makes
+C>   \f$E_{\mathrm{tot}}\f$ match \f$E(Q,q,\lambda)\f$.
+C>
+C> In particular we need to establish what \f$E_{\mathrm{COSMO}}\f$
+C> actually is. Because the various terms partition in different ways
+C> we need to separate \f$Q\f$ into the charge of the nucleii and the
+C> electrons, i.e. \f$Q = Q_n + Q_e\f$. Within this context the terms 
+C> breakdown in the following way:
+C>
+C> - \f$\frac{1}{2}Q^TCQ=\frac{1}{2}(\sum_i\frac{p_i^2}{m_e}+Q_n^TCQ_n
+C>   +2Q_n^TCQ_e+Q_e^TCQ_e)\f$
+C>
+C> - \f$Q^TBq=Q_n^TBq+Q_e^TBq\f$
+C>
+C> - \f$\frac{1}{2f(\epsilon)}q^TAq\f$
+C>
+C> In the code we have
+C>
+C> - \f$E_1=\frac{1}{2}\sum_i\frac{p_i^2}{m_e}+Q_e^TCQ_n+Q_e^TBq\f$
+C>
+C> - \f$E_2=\frac{1}{2}Q_e^TCQ_e\f$
+C>
+C> - \f$E_{\mathrm{nuc}}=\frac{1}{2}Q_n^TCQ_n\f$
+C>
+C> Equating \f$E(Q,q,\lambda)\f$ to \f$E_{\mathrm{tot}}\f$ we find
+C> that
+C>
+C> - \f$E_{\mathrm{COSMO}}=Q_n^TBq+\frac{1}{2f(\epsilon)}q^TAq\f$
+C>
+C> Essentially this expression is evaluated at "COSMO contribution
+C> Alternative 1". Alternatively one could start from Ref.[1] Eq.(11)
+C> where \f$E(Q,q)=\frac{1}{2}Q^T(C-BA^{-1}B)Q=\frac{1}{2}(Q^TCQ+Q^TBq)\f$.
+C> Equating \f$E(Q,q)\f$ to \f$E_{\mathrm{tot}}\f$ from which we find
+C> that
+C>
+C> - \f$E_{\mathrm{COSMO}}=\frac{1}{2}(Q_n^TBq-Q_e^TBq)\f$
+C>
+C> This expression is evaluated at "COSMO contribution Alternative 2".
+C> Both these equations must produce the same result if no charge 
+C> corrections are imposed.
+C>
+C> In the case Lagrangian multipliers are used to enforce the Gauss
+C> theorem the solution for the COSMO charges have an extra term 
+C> involving the Lagrangian multiplier. Substituting this solution into
+C> \f$E(Q,q,\lambda)\f$ we get
+C> \f{eqnarray*}{
+C>   E(Q,q,\lambda) &=& \frac{1}{2}Q^TCQ+Q^TBq
+C>                   -  \frac{1}{2}qAA^{-1}(BQ+\Lambda) \\\\
+C>    &=& \frac{1}{2}Q^TCQ+\frac{1}{2}Q^TBq-\frac{1}{2}\lambda\sum_iq_i \\\\
+C>    &=& \frac{1}{2}Q^TCQ+\frac{1}{2}Q^TBq-\frac{1}{2}\lambda Q_{in}
+C> \f}
+C> Following the same arguments as above we find that the expression
+C> starting from Ref.[1] Eq.(11) gets an extra term in the COSMO
+C> energy. I.e. at "COSMO contribution Alternative 2" we should have
+C> \f{eqnarray*}{
+C>   E_{\mathrm{COSMO}}&=&\frac{1}{2}(Q_n^TBq-Q_e^TBq)
+C>                      +\frac{1}{2}\lambda Q_{\mathrm{in}}
+C> \f}
+C> I.e. adding a Lagrangian constraint to Ref.[1] Eq.(8) introduces a
+C> shift in Ref.[1] Eq.(11) that equals the product of the Lagrange
+C> multiplier and the target value of the charge. This also follows
+C> from the interpretation of the Lagrange multiplier as the rate of
+C> change of the energy as a function of the constraint value:
+C> \f{eqnarray*}{
+C>   \lambda &=& \frac{\partial E}{\partial Q_{\mathrm{in}}}
+C> \f}
+C> This is explained in [8] and it is also commonly used in economics
+C> where the constraint values can be chosen delibirately to shift
+C> the Lagrangian in the desired direction (the constraints are referred
+C> to as "choice sets", see e.g. [9]). This feature also has 
+C> implications for methods such a "charge equilibration", "density
+C> matrix functional theory", and "constrained DFT".
+C>
+C> In any case, here the constraint was introduced simply to obtain
+C> the correct surface charge. The associated shift in the energy is
+C> unintentional and hence when using \f$E(Q,q,\lambda)\f$ to calculate
+C> the energy we must correct for this shift ot obtain physically
+C> meaningful results (see the subtraction of `elambda` at "Alternative
+C> 1").
+C>
+C> ## Singularity free surface charge self-interaction ##
+C>
+C> The cavity in continuum solvation models is constructed by creating
+C> spherical cavities around all atoms and merging these volumes. The
+C> Solvent Accessible Surface (SAS) is created representing the
+C> spherical surface around every atom with points and eliminating the 
+C> points that fall inside the sphere around a neighboring atom.
+C> Klamt et al. [1] suggested representing the surface charge by point
+C> charges at the surface discretization points. This leads to
+C> singularities in the solvation energy when some of these points come
+C> together, typically in the vicinity of the boundary between spheres.
+C>
+C> The singularities in the surface self-interaction energy need to be
+C> addressed to ensure that sensible geometry optimizations are 
+C> possible. York and Karplus [4] suggested formally replacing the 
+C> surface point charges by Gaussian charge distributions. This leads
+C> to an interaction of the form
+C> \f{eqnarray*}{
+C>   A(r_i,r_j) &=& \frac{\mathrm{erf}(\zeta_{ij}r_{ij})}{r_{ij}}
+C> \f}
+C> This interaction is relatively easily implemented in force fields
+C> where all charges are point charges. Implementing this for the
+C> interaction between a point charge and an electron distribution
+C> is conceptually harder to do.
+C>
+C> A consistent implementation would need to use this expression for
+C> both the \f$A\f$ and \f$B\f$ matrix. Scalmani and Frisch [5] have
+C> sought to do this exactly by explicitly representing the surface
+C> charges as Gaussians. This could be done of course using the 
+C> charge density fitting integrals but it would require some 
+C> engineering as the surface charges would need to be stored in a
+C> geometry object. Lange and Herbert [6,7] have followed York and
+C> Karplus more closely and applied this approximation only to
+C> matrix \f$A\f$ and not to the surface charge-electron interaction.
+C> However, even applying this interaction just for \f$A\f$ is 
+C> problematic as the expression still contains singularities at
+C> \f$r_{ij} = 0\f$ that have to be handled explicitly to avoid floating
+C> point exceptions.
+C>
+C> Considering the use of the potential above in more detail we have
+C> \f{eqnarray*}{
+C>   A(r_i,r_j) &=& \frac{\mathrm{erf}(\zeta_{ij}r_{ij})}{r_{ij}} \\\\
+C>   A(r_i,r_i) &=& \lim_{r_{ij}\to 0}\frac{\mathrm{erf}(\zeta_{ii}r_{ij})}{r_{ij}}(F(r_i))^{-1} \\\\
+C>              &=& \zeta_i\sqrt{2/\pi}(F(r_i))^{-1} \\\\
+C>   \zeta_{ij} &=& \frac{\zeta_i\zeta_j}{
+C>                        \left(\zeta_i^2+\zeta_j^2\right)^{1/2}} \\\\
+C>   \zeta_i    &=& \frac{\zeta}{R_I\sqrt{w_i}} \\\\
+C>              &=& \frac{\zeta}{\sqrt{|S_i|}} \\\\
+C>              &=& \frac{\zeta\sqrt{M}}{R_I\sqrt{2\pi}}
+C> \f}
+C> where \f$R_I\f$ is the radius of the cavity around atom \f$I\f$,
+C> \f$w_i\f$ is the weight of point \f$i\f$ on the unit sphere, hence 
+C> \f$R_I\sqrt{w_i}\f$ is equivalent to the surface \f$|S_i|\f$ of the
+C> point, \f$\zeta\f$ is a width parameter for the Gaussian distribution
+C> that has been optimized to reproduce the Born solvation energy,
+C> \f$M\f$ is the number of discretization points on the sphere.
+C> In [4] Table 1 it is shown that \f$\zeta\f$ is essentially
+C> \f$4.90\f$ for Lebedev grids (for the Boundary Element Mesh we
+C> use it is \f$1.00\f$). Finally \f$F_i\f$ is the switching function
+C> defined below.
+C> From this the limit of two point charges approaching eachother can
+C> be established as
+C> \f{eqnarray*}{
+C>   \lim_{r_j \to r_i} A(r_i,r_j) &=& \zeta_{ij}\frac{2}{\sqrt{\pi}}
+C> \f}
+C> When two point charges come so close together that \f$r_{ij} < C\f$
+C> then this last expression has to be used, otherwise the regular
+C> expression for \f$A(r_i,r_j)\f$ should be used.
+C>
+C> The gradient of this expression is given by
+C> \f{eqnarray*}{
+C>   \nabla_M A(r_i,r_j)
+C>   &=& -\left(\mathrm{erf}(\zeta_{ij}r_{ij})-
+C>        \frac{2\zeta_{ij}}{\sqrt{\pi}}
+C>        e^{-\zeta_{ij}^2r_{ij}^2}\right)
+C>        \frac{\nabla_M r_{ij}}{r_{ij}^2} \\\\
+C>   \nabla_M A(r_i,r_i)
+C>   &=& -A(r_i,r_i)\sum_B\frac{\partial F}{\partial R_B}\nabla_M r_i
+C> \f}
+C>
+C> ## Continuous switching functions ##
+C>
+C> In order to obtain a smooth function wrt the nuclear coordinates
+C> it is necessary that when the atoms move the surface areas associated
+C> with a point charge change smoothly. The approach suggested by 
+C> York and Karplus [4] proposes to use multiple radii around an atom. 
+C> Each atom has an inner radius \f$R_{in}\f$ and an outer radius
+C> \f$R_{out}\f$. The difference between them is the switching radius 
+C> \f$R_{sw} = R_{out} - R_{in}\f$. The areas of cavity surface points
+C> are multiplied with a weighting factor based on their relative
+C> position. In practice the diagonal elements of \f$A\f$ are scaled 
+C> by the inverse of the surface areas generating corresponding weights
+C> as
+C> \f{eqnarray*}{
+C>   r_{A,i} - R_B \ge R_{out},&& W_{Ai,B} = 1 \\\\
+C>   r_{A,i} - R_B \le R_{in}, && W_{Ai,B} = \infty \\\\
+C>   R_{in} < r_{A,i}-R_B < R_{out},
+C>      && W_{Ai,B} = 1/f\left(\frac{r_{A,i}-R_B-R_{in}}{R_{SW}}\right)
+C> \f}
+C> where the function \f$f(r)\f$ is given by
+C> \f{eqnarray*}{
+C>   f(r) &=& r^3\left(10-15r+6r^2\right) \\\\
+C>   \frac{\partial f(r)}{\partial r} &=& 30r^2(r-1)^2
+C> \f}
+C> The weighting function overall is given by
+C> \f{eqnarray*}{
+C>    F_{Ai} = \prod_{B\neq A} W_{Ai,B}
+C> \f}
+C> It can be shown that if \f$F_{Ai}\f$ is close to \f$0\f$ then
+C> the corresponding point will not contribute to the energy
+C> expression and can be eliminated. This is most easily shown by
+C> considering the energy expression and substituting the surface
+C> charge expression. If \f$F_{Ai}\f$ goes to 0 then the diagonal
+C> element \f$A(r_i,r_i)\f$ approaches infinity. This means that the
+C> corresponding row and column in \f$A^{-1}\f$ goes to zero, and
+C> the energy expression depends only on \f$A^{-1}\f$ hence the 
+C> corresponding point will not contribute to the energy.
+C>
+C> One interesting observation is that matrix \f$A\f$ is used in
+C> linear system of equations \f$Aq = BQ\f$. The condition number of
+C> the matrix \f$A\f$ determines the ratio of the relative error in
+C> \f$x\f$ and the relative error in \f$BQ\f$. In particular, the 
+C> larger the condition number the larger the relative error in \f$x\f$
+C> for a given relative error in \f$BQ\f$. The condition number
+C> is given by
+C> \f{eqnarray*}{
+C>    K(A) = \left|\frac{\lambda_{\mathrm{max}}(A)}{
+C>                       \lambda_{\mathrm{min}}(A)}\right|
+C> \f}
+C> where \f$\lambda_{\mathrm{max}}(A)\f$ is the maximum eigenvalue, 
+C> and \f$\lambda_{\mathrm{min}}(A)\f$ is the minimal eigenvalue of 
+C> \f$A\f$. The approach by York and Karplus for eliminating surface
+C> charges is based on raising the condition number to infinity, at
+C> which point the vector \f$q\f$ must become very inaccurate. Hence
+C> the cutoff for eliminating charges must be chosen carefully to
+C> limit the condition number of the remaining part of \f$A\f$.
+C>
+C> ### References ###
+C>
+C>   [1] A. Klamt, G. Sch&uuml;&uuml;rmann,
+C>   "COSMO: a new approach to dielectric screening in solvents with
+C>    explicit expressions for the screening energy and its gradient",
+C>   <i>J. Chem. Soc., Perkin Trans. 2</i>, 1993, pp 799-805, DOI:
+C>   <a href="https://doi.org/10.1039/P29930000799">
+C>   10.1039/P29930000799</a>.
+C>
+C>   [2] M.A. Aguilar, F.J. Olivares del Valle, J. Tomasi,
+C>   "Nonequilibrium solvation: An ab initio quantummechanical method
+C>    in the continuum cavity model approximation",
+C>   <i>J. Chem. Phys.</i> (1993) <b>98</b>, pp 7375-7384, DOI:
+C>   <a href="https://doi.org/10.1063/1.464728">
+C>   10.1063/1.464728</a>.
+C>
+C>   [3] E.V. Stefanovich, T.N. Truong,
+C>   "Optimized atomic radii for quantum dielectric continuum solvation
+C>    models", <i>Chem. Phys. Lett.</i> (1995) <b>244</b>, pp 65-74,
+C>   DOI:
+C>   <a href="https://doi.org/10.1016/0009-2614(95)00898-E">
+C>   10.1016/0009-2614(95)00898-E</a>.
+C>
+C>   [4] D.M. York, M. Karplus,
+C>   "A smooth solvation potential based on the conductor-like 
+C>    screening model", <i>J. Phys. Chem. A</i> (1999) <b>103</b>,
+C>   pp 11060-11079, DOI:
+C>   <a href="https://doi.org/10.1021/jp992097l">
+C>   10.1021/jp992097l</a>.
+C>
+C>   [5] G. Scalmani, M.J. Frisch,
+C>   "Continuous surface charge polarizable continuum models of
+C>    solvation. I. General formalism", <i>J. Chem. Phys.</i> (2010)
+C>   <b>132</b>, 114110, DOI:
+C>   <a href="https://doi.org/10.1063/1.3359469">
+C>   10.1063/1.3359469</a>.
+C>
+C>   [6] A.W. Lange, J.M. Herbert, 
+C>   "Polarizable continuum reaction-field solvation models affording
+C>    smooth potential energy surfaces", <i>J. Phys. Chem. Lett.</i>
+C>   (2010) <b>1</b>, pp 556-561, DOI:
+C>   <a href="https://doi.org/10.1021/jz900282c">
+C>   10.1021/jz900282c</a>.
+C>
+C>   [7] A.W. Lange, J.M. Herbert,
+C>   "A smooth, nonsingular, and faithful discretization scheme for
+C>    polarizable continuum models: The switching/Gaussian approach",
+C>   <i>J. Chem. Phys.</i> (2010) <b>133</b>, 244111, DOI:
+C>   <a href="https://doi.org/10.1063/1.3511297">
+C>   10.1063/1.3511297</a>.
+C>
+C>   [8] D. Klein,
+C>   "Lagrange multipliers without permanent scarring",
+C>   <a href="http://www.cs.berkeley.edu/~klein/papers/lagrange-multipliers.pdf">
+C>   http://www.cs.berkeley.edu/~klein/papers/lagrange-multipliers.pdf</a>
+C>   [accessed Oct 14, 2014].
+C>
+C>   [9] P. Milgrom, I. Segal,
+C>   "Envelope theorems for arbitrary choice sets",
+C>   <i>Econometrica</i> (2002) <b>70</b>, 583-601, DOI:
+C>   <a href="https://doi.org/10.1111/1468-0262.00296">
+C>   10.1111/1468-0262.00296</a>.
+C>
+      subroutine hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc,
+     &                      efcc,efcs,efcz,efczz,efciat,ratm,ecos,
+     &                      cosmo_file_in)
+      implicit none
+#include "errquit.fh"
+#include "global.fh"
+#include "rtdb.fh"
+#include "mafdecls.fh"
+#include "nwc_const.fh"
+#include "geom.fh"
+#include "bq.fh"
+#include "stdio.fh"
+#include "prop.fh"
+#include "util.fh"
+#include "inp.fh"
+#include "cosmo_params.fh"
+#include "cosmoP.fh"
+#include "util_params.fh"
+c
+      integer ndens         !< [Input] the number of density matrices
+      integer g_dens(ndens) !< [Input] the handle for the density
+                            !< matrices
+      integer rtdb          !< [Input] the RTDB handle
+      integer geom          !< [Input] the molecular geometry handle
+      integer basis         !< [Input] the molecular basis set handle
+      integer nat           !< [Input] the number of atoms
+      integer nefc          !< [Input] the number of COSMO charges
+c
+      double precision efcc(3,nefc) !< [Input] the COSMO charge
+                                    !< coordinates
+      double precision efcs(nefc)   !< [Input] the COSMO charge
+                                    !< surface area
+c
+      double precision efcz(nefc)   !< [Output] the COSMO charges
+      double precision efczz(nefc)  !< [Input[ the COSMO zeta value for
+                                    !< each surface charge
+      integer          efciat(nefc) !< [Input] the atom associated
+                                    !< with each surface charge
+      double precision ratm(nat)    !< [Input] the atom radii
+      double precision ecos !< [Output] the energy contribution due to
+                            !< the COSMO charges
+      logical  status
+c
+      logical  dbug,more,out,direct,noall,all,elec,nucl,iefc_done
+      character*16 at_tag
+      integer istrlen
+      character*255 cosmo_file_in
+      character*(nw_max_path_len) cosmo_file
+      integer fn
+c      integer lineq ! 0: fast direct solver, 1: slow iterative solver
+c      integer minbem 
+c      integer maxbem 
+c      integer do_cosmo_model 
+c      integer ificos ! 0 use octahedron, 1 use icosahedron tesselation
+c      integer cosmo_sccor ! do correction?
+      integer iat ! counter over atoms
+      integer jef ! counter over COSMO charges
+      integer l_i10, i10
+      integer l_i11, i11
+      integer l_i12, i12
+      integer l_i20, i20
+      integer l_i21, i21
+      integer l_i22, i22
+      integer l_i30, i30
+      integer l_i40, i40
+      integer l_i50, i50
+      integer l_i60, i60
+      integer l_i70, i70
+      integer l_i80, i80
+      integer l_i90, i90
+      integer i,ipt,ief ! counters
+      integer i_init ! number of ints in memory requirement vector
+      integer init ! memory requirement vector
+      integer ierr ! error flag
+      integer iep ! memory offset of b from Ax=b
+      integer ieq ! memory offset of x from Ax=b
+      integer nodcmp ! flag specifying how to handle errors
+      integer need ! the amount of memory needed
+c
+      integer l_epot, l_xyzpt, l_zanpt ! memory handles
+      integer k_epot, k_xyzpt, k_zanpt ! memory offsets
+c
+      double precision charge ! the total QM region charge
+      double precision chgnuc ! the total nuclear charge
+      integer          nelec  ! the total number of electrons
+      double precision chgfac ! scale factor for COSMO charges
+      double precision chgcos ! the total COSMO surface charge
+      double precision chgcvg ! the convergence of the COSMO charges
+      double precision chgina ! the inv(A) COSMO charge
+      double precision corcos ! the COSMO charge correction
+      double precision errcos ! the COSMO charge error
+      double precision delchg ! charge difference
+      double precision aii,aij,bij,chgief,dij,deta,dum,oldief
+      double precision atmefc ! atom - COSMO charge interaction
+      double precision efcefc ! COSMO charge - COSMO charge interaction
+      double precision elcefc ! electron - COSMO charge interaction
+      double precision allefc ! total QM - COSMO charge interaction
+      double precision zan ! charges
+      double precision xi, xj, xn, xp ! X-coordinates
+      double precision yi, yj, yn, yp ! Y-coordinates
+      double precision zi, zj, zn, zp ! Z-coordinates
+      double precision qi, qj ! charges
+      double precision rr ! distance
+      double precision solnrg ! solvation energy
+      double precision dlambda ! lambda (surface charge correction)
+      double precision elambda ! lambda dependent energy term
+      double precision ecos2
+      double precision pi
+      double precision zero, pt5, one, two ! constants
+      data zero   /0.0d+00/
+      data pt5    /0.5d+00/
+      data one    /1.0d+00/
+      data two    /2.0d+00/
+      double precision zetai, zetaj, zetaij
+      logical stat
+      logical oprint_energies
+c
+      double precision derf
+      logical util_io_unit
+      external util_io_unit
+c
+c MN solvation models --> 
+c
+      double precision gspol, gstote, estote, gspoldyn, gspolneq
+      double precision disp_cosmo_vem
+      double precision dvem1, dvem2, dvem3, dvem4, dvem5
+      double precision espolgsrf, espol, espolin, espoldyn, delwvem
+      double precision wgsrf_cosmo_vem, wstar_cosmo_vem
+      double precision wcgsrf_cosmo_vem, w_cosmo_vem, wold_cosmo_vem
+      double precision tolw
+      logical do_cosmo_smd
+      integer do_cosmo_vem, istep_cosmo_vem
+c
+c     possible values of istep_cosmo_vem: 
+c     =0 (initial GS SCF to get GSRF+GS MOs), 
+c     =1 (TDDFT + ES density to get ESRF),
+c     =2 (calculate expect. values of the new Fock operator containing ESRF and repeat =1)  
+c     =3 (when the VEM excitation calculation is converged either exit
+c         or proceed to GS emission calculation)
+c
+      integer iter_cosmo_vem
+      integer l_efczfx, k_efczfx  ! memory handles for fixed cosmo-vem charges
+      integer g_vem(3) ! ga handles for cosmo-vem GS potential, GS charges, and ES noneq charges
+      double precision, external :: ddot
+c
+      oprint_energies = util_print("cosmo_energies",print_never)
+      oprint_energies = oprint_energies.and.(ga_nodeid().eq.0)
+c
+      wgsrf_cosmo_vem = zero
+      wstar_cosmo_vem = zero
+      tolw = 0.00001d0
+      iter_cosmo_vem = 0
+      dvem1=(dielecinf-one)*dielec/dielecinf/(dielec-one)
+      dvem2=(dielec-dielecinf)/dielecinf/(dielec-one)
+c
+      if (.not. rtdb_get
+     $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem))
+     $  call errquit('hnd_coschg: cannot get istep_cosmo_vem',
+     $  0,rtdb_err)
+      if (.not. rtdb_get
+     $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem))
+     $  call errquit('hnd_coschg: cannot get do_cosmo_vem',
+     $  0,rtdb_err)
+      if (.not. rtdb_get
+     $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd))
+     $  call errquit('hnd_coschg: cannot get do_cosmo_smd',
+     $  0,rtdb_err)
+c
+      if (do_cosmo_vem.ne.0) then
+c
+c     --- an array for cosmo-vem charges
+c
+        if (.not.ma_push_get
+     $ (mt_dbl,nefc,"hnd_coschg:efczfx",l_efczfx,k_efczfx))
+     &   call errquit("hnd_coschg: malloc efczfx failed",0,MA_ERR)
+      endif
+c
+      if (istep_cosmo_vem.eq.2.or.(do_cosmo_vem.eq.2.and.
+     $ istep_cosmo_vem.eq.3)) then
+c restore charges from GA g_vem(3), pass them through this subroutine
+c without change, and save them under "cosmo_bq_efc" along with
+c tesserae's geometries for later use in nwdft/scf_dft/dft_fockbld.F 
+c
+        call ga_sync()
+c
+       if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem))
+     $  call errquit('hnd_coschg: cannot get g_vem from rtdb',
+     $  0,rtdb_err)
+        call nga_get(g_vem(3), 1, nefc, dbl_mb(k_efczfx), nefc)       
+c
+        call ga_sync()
+      endif
+c
+c <-- MN solvation models
+c
+c     ----- number of electrons and charge from rtdb ... -----
+c
+      if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge))
+     $     charge = 0.0d0
+      if (.not. geom_nuc_charge(geom, chgnuc))
+     $     call errquit('hnd_coschg: geom_nuc_charge failed',
+     $                  0, GEOM_ERR)
+      nelec = nint(chgnuc - charge)
+      if (nelec .le. 0)
+     $     call errquit('hnd_coschg: negative no. of electrons ?',
+     $                  nelec, INPUT_ERR)
+      if (abs(chgnuc - charge - dble(nelec)) .gt. 1d-8)
+     $     call errquit('hnd_coschg: non-integral no. of electrons ?',
+     $                  0, INPUT_ERR)
+c
+      more=.false.
+      dbug=.false.
+      dbug=dbug.or.more
+      out =.false.
+      out =out.or.dbug
+c
+      pi = acos(-1.0d0)
+c
+      dbug=dbug.and.ga_nodeid().eq.0
+      more=more.and.ga_nodeid().eq.0
+      out =out .and.ga_nodeid().eq.0
+c
+      iefc_done=.false.
+      all=.false.
+      elec=.false.
+      nucl=.false.
+      ecos=zero
+      elambda=zero
+      istrlen = 0
+c
+c     ----- get electrostatic potential at surface points -----
+c
+c     --- total field
+      if (.not.ma_push_get(mt_dbl,nefc,"hnd_coschg:i10",l_i10,i10))
+     &   call errquit("hnd_coschg: malloc i10 failed",913,MA_ERR)
+c     --- nuclear field
+      if (.not.ma_push_get(mt_dbl,nefc,"hnd_coschg:i11",l_i11,i11))
+     &   call errquit("hnd_coschg: malloc i11 failed",914,MA_ERR)
+c     --- electron field
+      if (.not.ma_push_get(mt_dbl,nefc,"hnd_coschg:i12",l_i12,i12))
+     &   call errquit("hnd_coschg: malloc i12 failed",914,MA_ERR)
+c
+c     ----- calculate electronic contribution at all points -----
+c
+      call hnd_elfcon_cosmo(basis,geom,g_dens(ndens),efcc,nefc,
+     &                      dbl_mb(i12),0)
+      call dscal(nefc,-1d0,dbl_mb(i12),1)
+c
+c     ----- nuclear contribution -----
+c
+      if (.not.geom_ncent(geom,nat)) call
+     &    errquit('hnd_coschg: geom_ncent',911,GEOM_ERR)
+      if (.not. ma_push_get(mt_dbl,3*nat,'xyz pnt',l_xyzpt,k_xyzpt))
+     &    call errquit('hnd_coschg: ma failed',911,MA_ERR)
+      if (.not. ma_push_get(mt_dbl,nat,'epot pnt',l_epot,k_epot))
+     &    call errquit('hnd_coschg: ma failed',911,MA_ERR)
+      if (.not. ma_push_get(mt_dbl,nat,'zan pnt',l_zanpt,k_zanpt))
+     &    call errquit('hnd_coschg: ma failed',911,MA_ERR)
+      do iat=1,nat
+        if(.not.geom_cent_get(geom,iat,at_tag,dbl_mb(k_xyzpt+3*(iat-1)),
+     &     dbl_mb(k_zanpt+iat-1))) call
+     &     errquit('hnd_coschg: geom_cent_get',911,GEOM_ERR)
+      enddo ! iat
+c
+      do ipt=1,nefc
+         xp = efcc(1,ipt)
+         yp = efcc(2,ipt)
+         zp = efcc(3,ipt)
+         dbl_mb(i11+ipt-1) = 0.0d0
+         do i = 1,nat
+            xn  = dbl_mb(k_xyzpt  +3*(i-1)) - xp
+            yn  = dbl_mb(k_xyzpt+1+3*(i-1)) - yp
+            zn  = dbl_mb(k_xyzpt+2+3*(i-1)) - zp
+            zan = dbl_mb(k_zanpt+i-1)
+            rr =  sqrt(xn*xn + yn*yn + zn*zn)
+            dbl_mb(i11+ipt-1) = dbl_mb(i11+ipt-1) + zan/rr
+         enddo ! i
+         dbl_mb(i10+ipt-1) = dbl_mb(i11+ipt-1) + dbl_mb(i12+ipt-1)
+      enddo ! ipt
+c
+c     ----- get surface charges -----
+c
+c     ----- set up the memory based on the solver -----
+c     lineq = 0: fast direct solver, lineq = 1: slow iterative solver
+c
+      if (lineq.eq.0) then
+c
+        stat = .true.
+        stat = stat .and. ma_push_get(mt_dbl,2*nefc,"hnd_coschg i20",
+     &                                l_i20,i20)
+        stat = stat .and. ma_push_get(mt_dbl,2*nefc,"hnd_coschg i21",
+     &                                l_i21,i21)
+        stat = stat .and. ma_push_get(mt_dbl,2*nefc,"hnd_coschg i22",
+     &                                l_i22,i22)
+        stat = stat .and. ma_push_get(mt_dbl,nefc*nefc,"hnd_coschg i30",
+     &                                l_i30,i30)
+        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i40",
+     &                                l_i40,i40)
+        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i50",
+     &                                l_i50,i50)
+        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i80",
+     &                                l_i80,i80)
+c
+c      check memory
+c
+       if (.not.stat) then
+        call errquit("hnd_coschg: out of memory: lineq = 0 ",950,MA_ERR)
+       endif
+c
+      else if (lineq.eq.1) then
+c
+        stat = .true.
+        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i20",
+     &                                l_i20,i20)
+        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i21",
+     &                                l_i21,i21)
+        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i22",
+     &                                l_i22,i22)
+        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i30",
+     &                                l_i30,i30)
+        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i40",
+     &                                l_i40,i40)
+        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i50",
+     &                                l_i50,i50)
+        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i60",
+     &                                l_i60,i60)
+        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i70",
+     &                                l_i70,i70)
+        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i80",
+     &                                l_i80,i80)
+c
+c      check memory
+c
+       if (.not.stat) then
+        call errquit("hnd_coschg: out of memory: lineq = 1 ",950,MA_ERR)
+       endif
+c
+      else 
+       call errquit("hnd_coschg: unknown solver",911,INPUT_ERR)
+      end if ! lineq 
+c
+      if(out) then
+         if(lineq.eq.1) then
+            write(luout,*) 'use iterative method for -lineq-'
+         else
+            write(luout,*) 'use in-memory method for -lineq-'
+         endif
+      endif
+c
+ 10   if (cosmo_sccor.eq.COSMO_SCCOR_NO) then
+        all  = .true.
+        nucl = .false.
+        elec = .false.
+      else if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then
+        all  = .true.
+        nucl = .false.
+        elec = .false.
+      else if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then
+        all  = .false.
+        if (.not.nucl.and..not.elec) then
+          nucl = .true.
+          elec = .false.
+        else if (nucl.and..not.elec) then
+          nucl = .false.
+          elec = .true.
+        endif
+      endif
+
+c
+      if(lineq.eq.0) then
+c
+c        ===== in memory =====
+c
+         if(out) then
+            write(luout,*) '-lineq- in memory'
+         endif
+c
+c        ----- calculate q* = A^{-1}BQ -----
+c
+         iep=-99
+         ieq=-99
+         if (all) then
+           iep=i10
+           ieq=i20
+         else if (nucl) then 
+           iep=i11
+           ieq=i21
+         else if (elec) then
+           iep=i12
+           ieq=i22
+         endif
+
+         call dcopy(nefc,dbl_mb(iep),1,dbl_mb(ieq),1)
+         call dfill(nefc,1d0,dbl_mb(ieq+nefc),1)
+
+         call hnd_cosmata(nat,nefc,efcc,efcs,efczz,efciat,ratm,
+     $                    dbl_mb(i30))
+c
+         nodcmp=0
+         call hnd_linequ(dbl_mb(i30),nefc,dbl_mb(ieq),nefc,
+     1                   dbl_mb(i40),dbl_mb(i50),ierr,nodcmp)
+         if (ierr.ne.0) call errquit("hnd_coschg: hnd_linequ failed",
+     &                               ierr,UERR)
+c
+c        ----- calculate t = A^{-1}1 -----
+c
+         if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then
+c
+           call dcopy(nefc,dbl_mb(ieq+nefc),1,dbl_mb(i80),1)
+c
+         endif
+c
+      else
+c
+c        ===== iterative =====
+c
+         if(out) then
+            write(luout,*) 'iterative -lineq-'
+         endif
+c
+c        ----- calculate qraw = q* = A^{-1}BQ -----
+c
+         if (all) then
+           if (.not.rtdb_get(rtdb,'cosmo:qraw',mt_dbl,nefc,
+     d           dbl_mb(i20))) then
+c             If no raw total COSMO charges were found initialize x=0
+              call dfill(nefc,zero,dbl_mb(i20),1)
+           endif
+         else if (nucl) then
+           if (.not.rtdb_get(rtdb,'cosmo:qrawn',mt_dbl,nefc,
+     d           dbl_mb(i21)))then
+c             If no raw nuclear COSMO charges were found initialize x=0
+              call dfill(nefc,zero,dbl_mb(i21),1)
+           endif
+         else if (elec) then
+           if (.not.rtdb_get(rtdb,'cosmo:qrawe',mt_dbl,nefc,
+     d           dbl_mb(i22)))then
+c             If no raw electron COSMO charges were found initialize x=0
+              call dfill(nefc,zero,dbl_mb(i22),1)
+           endif
+         endif
+c
+         direct=.true.
+c
+c        ----- solve ... -----
+c
+         iep=-99
+         ieq=-99
+         if (all) then
+           iep=i10
+           ieq=i20
+         else if (nucl) then
+           iep=i11
+           ieq=i21
+         else if (elec) then
+           iep=i12
+           ieq=i22
+         endif
+
+         call hnd_cg(nat,dbl_mb(iep),dbl_mb(ieq),nefc,
+     1        dbl_mb(i40),dbl_mb(i50),dbl_mb(i60),
+     d        dbl_mb(i70),
+     2                   efcc,efcs,efczz,efciat,ratm)
+c
+         if (all) then
+            if (.not.rtdb_put(rtdb,'cosmo:qraw',mt_dbl,nefc,
+     d           dbl_mb(i20))) then
+             call errquit('hnd_coschg: could not store raw COSMO '
+     1                  //'charge',nefc,RTDB_ERR)
+           endif
+         else if (nucl) then
+            if (.not.rtdb_put(rtdb,'cosmo:qrawn',mt_dbl,nefc,
+     d           dbl_mb(i21)))then
+             call errquit('hnd_coschg: could not store raw nuclear '
+     &                  //'COSMO charge',nefc,RTDB_ERR)
+           endif
+         else if (elec) then
+            if (.not.rtdb_put(rtdb,'cosmo:qrawe',mt_dbl,nefc,
+     d           dbl_mb(i22)))then
+             call errquit('hnd_coschg: could not store raw electron '
+     &                  //'COSMO charge',nefc,RTDB_ERR)
+           endif
+         endif
+c
+c        ----- calculate t = A^{-1}1 -----
+c
+         if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then
+            if (.not.rtdb_get(rtdb,'cosmo:rawt',mt_dbl,nefc,
+     d           dbl_mb(i80))) then
+c             If no raw A^{-1}1 charges were found initialize x=0
+              call dfill(nefc,zero,dbl_mb(i80),1)
+           endif
+c
+           direct=.true.
+c
+c          ----- solve ... -----
+c
+           call dfill(nefc,one,dbl_mb(i30),1)
+           call hnd_cg(nat,dbl_mb(i30),dbl_mb(i80),nefc,
+     1          dbl_mb(i40),dbl_mb(i50),dbl_mb(i60),
+     d          dbl_mb(i70),
+     2                     efcc,efcs,efczz,efciat,ratm)
+c
+           if (.not.rtdb_put(rtdb,'cosmo:rawt',mt_dbl,nefc,dbl_mb(i80)))
+     1        call errquit('hnd_coschg: could not store raw A^{-1}1',
+     2                     nefc,RTDB_ERR)
+         endif
+      endif
+c
+c     ----- correct the COSMO charges ... -----
+c
+      if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then
+c
+c       ----- correct the COSMO surface charge by scaling -----
+c
+        chgcos=zero
+        do ief=1,nefc
+          chgief=dbl_mb(ief+ieq-1)
+          chgcos=chgcos+chgief
+        enddo
+        if (all) then
+c
+c         ----- should not get here: it does not make sense for neutrals
+c
+          errcos=charge-chgcos
+          chgfac=charge/chgcos
+        else if (nucl) then
+          errcos=chgnuc-chgcos
+          chgfac=chgnuc/chgcos
+        else if (elec) then
+          errcos=-dble(nelec)-chgcos
+          chgfac=-dble(nelec)/chgcos
+        endif
+        call dscal(nefc,chgfac,dbl_mb(ieq),1)
+      else if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then
+c
+c       ----- correct the COSMO surface charge using Lagrangian -----
+c
+        chgcos=zero
+        chgina=zero ! inverse of A
+        do ief=1,nefc
+           chgief=dbl_mb(ief+i20-1)
+           chgcos=chgcos+chgief
+           chgina=chgina+dbl_mb(i80+ief-1)
+        enddo
+        errcos=charge-chgcos
+        dlambda=errcos/chgina
+        chgcos=zero
+        call daxpy(nefc,dlambda,dbl_mb(i80),1,dbl_mb(i20),1)
+        do ief=1,nefc
+           chgcos=chgcos+dbl_mb(ief+i20-1)
+        enddo
+        elambda = 0.5d0*screen*dlambda*chgcos
+      endif
+      if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then
+        if (.not.all.and..not.elec) goto 10
+      endif
+      if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then
+c
+c       ----- compute combined COSMO charges (nuclear + elec) -----
+c
+        do ief=1,nefc
+           dbl_mb(ief+i20-1) = dbl_mb(ief+i21-1) + dbl_mb(ief+i22-1)
+        enddo
+      endif
+c
+c     ----- charge screening due to the dielectric medium -----
+c
+c     ----- set screening factor -----
+c
+      chgfac=screen
+c
+c     ----- apply screening factor -----
+c
+      chgcos=zero
+      call dscal(nefc,-chgfac,dbl_mb(i20),1)
+      do ief=1,nefc
+         chgcos=chgcos+dbl_mb(ief+i20-1)
+      enddo
+c
+c     ----- store effective charges in -efcz- ... -----
+c           check convergence ...
+c
+      chgcvg=zero
+      do ief=1,nefc
+         oldief=efcz(ief)
+         chgief=   dbl_mb(ief+i20-1)
+         delchg=abs(chgief-oldief)
+         if(delchg.gt.chgcvg) then
+            chgcvg=delchg
+         endif
+         efcz(ief)=dbl_mb(ief+i20-1)
+      enddo
+c
+c MN solvation models -->
+c
+      if (istep_cosmo_vem.eq.2 .and. do_cosmo_vem.ne.0) then
+c fixed ES nonequilibrium cosmo-vem charges to be added to the Fock matrix
+c later on (excitation VEM)
+        call dcopy(nefc,dbl_mb(k_efczfx),1,efcz,1)
+      endif
+      if (istep_cosmo_vem.eq.3 .and. do_cosmo_vem.eq.2) then
+c GS RF containing ES cosmo-vem charges (slow portion) to calculate
+c the VEM energy in the case of nonequilibrium emission to the GS
+        call dscal(nefc,dvem1,efcz,1)
+        call daxpy(nefc,dvem2,dbl_mb(k_efczfx),1,efcz,1)
+      endif
+c
+c <-- MN solvation models
+c
+      if(all) then
+         if(out) then
+            write(luout,9987) chgcvg
+         endif
+      endif
+
+      if(dbug) then
+         write(luout,9998)
+         do ief=1,nefc
+            write(luout,9997) ief,(efcc(i,ief),i=1,3),efcz(ief)
+         enddo
+      endif
+c
+c     ----- calculate energy terms from -cosmo- charges -----
+c
+c     Below are two formulations of the COSMO energy ecos. When no
+c     surface charge corrections are used the results should be 
+c     identical. If surface charge corrections are employed using
+c     scaling factors or Lagrangian multipliers then additional 
+c     correction terms are needed to ensure the expressions agree.
+c
+      call hnd_cos_energy(nat,nefc,chgfac,efcc,efcs,efcz,efczz,efciat,
+     &                    ratm,dbl_mb(k_xyzpt),dbl_mb(k_zanpt),
+     &                    dbl_mb(i10),
+     &                    allefc,atmefc,elcefc,efcefc)
+      solnrg= allefc+efcefc
+c     COSMO contribution Alternative 1 (Ref.[1] Eq.(8))
+c     ecos  = atmefc+efcefc-elambda
+      ecos  = atmefc+efcefc
+      if (oprint_energies) then
+         write(luout,*)'Alternative 1'
+         write(luout,9991) atmefc
+         write(luout,9990) elcefc
+         write(luout,9995) efcefc
+         write(luout,9983) elambda
+         write(luout,9988) solnrg
+         write(luout,9989) allefc,(-two*efcefc)
+         write(luout,9994) ecos  
+      endif
+c
+c     ----- other form of the solvation energy ... -----
+c
+      allefc = ddot(nefc,efcz,1,dbl_mb(i10),1)
+      atmefc = ddot(nefc,efcz,1,dbl_mb(i11),1)
+      elcefc = ddot(nefc,efcz,1,dbl_mb(i12),1)
+      solnrg= pt5* allefc + elambda
+c     COSMO contribution Alternative 2 (Ref.[1] Eq.(11))
+c     ecos = pt5*(atmefc-elcefc)+elambda
+      if (do_cosmo_smd) then
+        ecos = pt5*(atmefc-elcefc)
+      else
+c        ecos = efcefc + atmefc
+        ecos = pt5*(atmefc-elcefc) + elambda
+      endif
+
+      if (oprint_energies) then
+         write(luout,*)'Alternative 2'
+         write(luout,9991) atmefc
+         write(luout,9990) elcefc
+         write(luout,9989) allefc
+         write(luout,9988) solnrg
+         write(luout,9994) ecos 
+      endif
+
+      if(dbug) then
+         write(luout,9998)
+         do ief=1,nefc
+            write(luout,9997) ief,(efcc(i,ief),i=1,3),efcz(ief)
+         enddo
+      endif
+c
+      if(out) then
+         write(luout,9993)
+      endif
+c
+c     ----- save -cosmo- charges and energy to -rtdb- -----
+c
+      if (.not. rtdb_put(rtdb,'cosmo:energy',mt_dbl,1,ecos))
+     &   call errquit('hnd_coschg: rtdb put failed for ecos',911,
+     &       rtdb_err)
+      if(.not.rtdb_put(rtdb,'cosmo:efcz',mt_dbl,  nefc,efcz))
+     $   call errquit('hnd_coschg: rtdb put failed for efcz',912,
+     &       rtdb_err)
+c
+c     ----- for the time being, save in 'geometry' object -----
+c
+      if(out) then
+         write(luout,*) 'in -hnd_coschg ... for -efc- geom = ',geom
+      endif
+      status=bq_set(cosmo_bq_efc,nefc,efcz,efcc)
+      if (.not.status) then
+         call errquit('hnd_coschg: bq_set failed !', 0,
+     &       geom_err)
+      endif
+      status=bq_rtdb_store(rtdb,cosmo_bq_efc)
+      if (.not.status) then
+         call errquit('hnd_coschg: bq_rtdb_store failed !', 0,
+     &       geom_err)
+      endif
+     
+c
+c     ----- printing cosmo charges for bq module -----
+c
+      istrlen = inp_strlen(cosmo_file_in)
+      if (istrlen.le.0) cosmo_file_in = "cosmo.xyz" 
+      call util_file_name(cosmo_file_in,.false.,.false.,cosmo_file)
+      call util_file_name_resolve(cosmo_file,.false.)
+      if(ga_nodeid().eq.0) then
+        if(.not.util_io_unit(80,90,fn))
+     +     call errquit('cannot get free unit', 0,
+     +       0)
+c
+        open(unit=fn,form="formatted",file=cosmo_file)
+        if (dbug) then
+          write(*,*) "printing cosmo charges for bq module",
+     +     cosmo_file
+        end if
+c
+        write(fn,*) nefc
+        write(fn,*) "cosmo charges (= -Bq-charge) (coordinates in Angstr
+     +om) format: Bq x y z q"
+        do ief=1,nefc
+           write(fn,*) 
+     +      "Bq",
+     +      efcc(1,ief)*cau2ang,
+     +      efcc(2,ief)*cau2ang,
+     +      efcc(3,ief)*cau2ang,
+     +     -efcz(  ief)
+        end do
+        close(fn)
+      end if
+c
+c MN solvation models -->
+c
+      if (do_cosmo_vem.ne.0.or.do_cosmo_smd) then
+      ecos = pt5*(atmefc-elcefc)
+      endif   
+c
+c save V_GS and Q_GS for VEM calculation
+c
+      call ga_sync()
+c
+      if (do_cosmo_vem.ne.0.and.istep_cosmo_vem.eq.0) then
+       if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then
+        status = nga_create(mt_dbl, 1, nefc, 'V_GS', nefc, g_vem(1))
+        status = nga_create(mt_dbl, 1, nefc, 'Q_GS', nefc, g_vem(2))
+        status = nga_create(mt_dbl, 1, nefc, 'Q_neq', nefc, g_vem(3))
+        if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem))
+     $  call errquit('hnd_coschg: cannot put g_vem in rtdb',
+     $  0,rtdb_err)
+       endif
+       call ga_zero(g_vem)
+       call nga_put(g_vem(1), 1, nefc, dbl_mb(i10),nefc)
+       call ga_sync()
+       call nga_put(g_vem(2), 1, nefc, efcz, nefc)
+       call ga_sync()
+      end if
+c
+c      save 1/2*V_gs*Q_gs for VEM calculation or for SMD output     
+c
+      if ((do_cosmo_vem.eq.0.and.do_cosmo_smd).or.
+     $ (do_cosmo_vem.ne.0.and.istep_cosmo_vem.eq.0).or.
+     $ (do_cosmo_vem.eq.2.and.istep_cosmo_vem.eq.3)) then
+        gspol = zero
+        do ief=1,nefc
+         gspol = gspol + dbl_mb(ief+i10-1) * efcz(ief) * pt5
+        end do 
+        if(.not.rtdb_put(rtdb,'cosmo:gspol',mt_dbl,1,gspol))
+     $  call errquit('hnd_coschg: cannot put gspol in rtdb',
+     $  0,rtdb_err)
+      endif
+c
+c      save Gp_gs_neq and Gp_gs_dyn for VEM emission calculation  
+c
+      if (do_cosmo_vem.eq.2.and.istep_cosmo_vem.eq.3) then
+        if(.not.rtdb_get(rtdb,
+     $ 'cosmo:espol',mt_dbl,1,espol)) call errquit
+     $ ('hnd_coschg: cannot get espol from rtdb',
+     $ 0,rtdb_err)
+        gspolneq = gspol - espol * dvem2       
+        do ief=1,nefc
+         gspolneq = gspolneq + dbl_mb(ief+i10-1) * pt5 * dvem2 *
+     $    dbl_mb(k_efczfx+ief-1)
+        end do
+        if(.not.rtdb_put(rtdb,'cosmo:gspolneq',mt_dbl,1,gspolneq))
+     $  call errquit('hnd_coschg: rtdb put failed for gspolneq',
+     $  0,rtdb_err)
+c
+        gspoldyn = zero
+        do ief=1,nefc
+         gspoldyn = gspoldyn + pt5 * dbl_mb(ief+i10-1) * 
+     $ (efcz(ief) - dvem2 * dbl_mb(k_efczfx+ief-1))
+        end do
+        if(.not.rtdb_put(rtdb,'cosmo:gspoldyn',mt_dbl,1,gspoldyn))
+     $  call errquit('hnd_coschg: rtdb put failed for gspoldyn',
+     $  0,rtdb_err)
+      endif
+c
+      call ga_sync()
+c
+      if (do_cosmo_vem.ne.0.and.istep_cosmo_vem.eq.1) then
+c
+c      at this stage the excited-state cosmo charges should have been
+c      calculated in tddft_grad_compute_g.F.
+c
+c      calculate noneq charges from current ES charges and saved GS charges
+c
+        if (do_cosmo_vem.eq.2) dvem1=one
+        if (do_cosmo_vem.eq.2) dvem2=zero
+        espolgsrf = zero
+        espolin = zero
+        espoldyn = zero
+        delwvem = zero
+       if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem))
+     $  call errquit('hnd_coschg: cannot get g_vem from rtdb',
+     $  0,rtdb_err)
+        do ief=1,nefc
+         call nga_get(g_vem(1), ief, ief, dvem3, 1)
+         call nga_get(g_vem(2), ief, ief, dvem4, 1)
+         espolgsrf=espolgsrf+(dbl_mb(ief+i10-1)-pt5*dvem3)*dvem4
+         espolin=espolin+(dbl_mb(ief+i10-1)-pt5*dvem3)*dvem2*dvem4
+         espoldyn=espoldyn+pt5*dbl_mb(ief+i10-1)*dvem1*efcz(ief)
+         delwvem=delwvem+pt5*(dbl_mb(ief+i10-1)-dvem3)*
+     $ (efcz(ief)-dvem4)*dvem1
+         dvem5=dvem1*efcz(ief)+dvem2*dvem4
+         dbl_mb(k_efczfx+ief-1)=dvem5
+        end do
+c
+        call ga_sync()
+c
+        if (.not. rtdb_get(rtdb, 'dft:gstote', mt_dbl, 1, gstote))
+     $ call errquit('hnd_coschg: cannot get gstote from rtdb',
+     $ 0,rtdb_err)
+        if(.not.rtdb_get(rtdb,'cosmo:gspol',mt_dbl,1,gspol))
+     $  call errquit('hnd_coschg: cannot get gspol from rtdb',
+     $ 0,rtdb_err)
+        if (.not.rtdb_get
+     $ (rtdb,'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem))
+     $  call errquit
+     $('hnd_coschg: cannot get wgsrf_cosmo_vem from rtdb',
+     $ 0,rtdb_err)
+        if(.not.rtdb_get(rtdb,
+     $ 'cosmo:wold_cosmo_vem',mt_dbl,1,wold_cosmo_vem)) 
+     $ wold_cosmo_vem = zero
+        status = rtdb_get
+     $ (rtdb,'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)
+c
+        espol=espolin+espoldyn
+        wcgsrf_cosmo_vem=wgsrf_cosmo_vem+delwvem
+        w_cosmo_vem=wstar_cosmo_vem-delwvem
+c
+        if (status) then
+         estote=gstote+w_cosmo_vem
+         if(.not.rtdb_put(rtdb,
+     $ 'cosmo:estote',mt_dbl,1,estote)) call errquit
+     $ ('hnd_coschg: cannot put estote in rtdb',
+     $ 0,rtdb_err)
+         if(.not.rtdb_put(rtdb,
+     $ 'cosmo:espol',mt_dbl,1,espol)) call errquit
+     $ ('hnd_coschg: cannot put espol in rtdb',
+     $ 0,rtdb_err)
+         if (dabs(w_cosmo_vem-wold_cosmo_vem).le.tolw) then
+          istep_cosmo_vem = 3
+         endif
+        endif
+c
+        if(.not.rtdb_get(rtdb,
+     $ 'cosmo:iter_cosmo_vem',mt_int,1,iter_cosmo_vem)) 
+     $  iter_cosmo_vem = 0
+        iter_cosmo_vem = iter_cosmo_vem + 1
+        if(.not.rtdb_put(rtdb,
+     $ 'cosmo:iter_cosmo_vem',mt_int,1,iter_cosmo_vem)) 
+     $  call errquit
+     $ ('hnd_coschg: cannot put iter_cosmo_vem in rtdb',
+     $ 0,rtdb_err)
+c
+        wold_cosmo_vem = w_cosmo_vem
+        if(.not.rtdb_put(rtdb,
+     $ 'cosmo:wold_cosmo_vem',mt_dbl,1,wold_cosmo_vem)) call errquit
+     $ ('hnd_coschg: cannot put wold_cosmo_vem in rtdb',
+     $ 0,rtdb_err)
+c
+        if(ga_nodeid().eq.0) then
+         if (.not.status) then
+          write (luout,9960)
+          write (luout,9961) iter_cosmo_vem
+          write (luout,9962) gstote
+          write (luout,9963) gspol,gspol*27.211399d0
+          write (luout,9964) (gstote+wgsrf_cosmo_vem)
+          write (luout,9965) espolgsrf,espolgsrf*27.211399d0
+          write (luout,9966) wgsrf_cosmo_vem,wgsrf_cosmo_vem*27.211399d0
+          write (luout,9967) (gstote+wcgsrf_cosmo_vem)
+          write (luout,9968) espol,espol*27.211399d0
+          write (luout,9969) espoldyn,espoldyn*27.211399d0
+          write (luout,9970) delwvem,delwvem*27.211399d0
+          write (luout,9971) 
+     $ wcgsrf_cosmo_vem,wcgsrf_cosmo_vem*27.211399d0
+         else 
+          write (luout,9960)
+          write (luout,9961) iter_cosmo_vem
+          write (luout,9962) gstote
+          write (luout,9963) gspol,gspol*27.211399d0
+          write (luout,9964) (gstote+wgsrf_cosmo_vem)
+          write (luout,9965) espolgsrf,espolgsrf*27.211399d0
+          write (luout,9966) wgsrf_cosmo_vem,wgsrf_cosmo_vem*27.211399d0
+          write (luout,9972) estote
+          write (luout,9973) espol,espol*27.211399d0
+          write (luout,9969) espoldyn,espoldyn*27.211399d0
+          write (luout,9970) delwvem,delwvem*27.211399d0
+          write (luout,9974)
+     $ w_cosmo_vem,w_cosmo_vem*27.211399d0
+         endif
+        end if
+c
+c if do_cosmo_vem=1 g_vem(3)[Q_neq] contains nonequilibrium charges composed of
+c slow GS charges and fast ES charges; if do_cosmo_vem=2 Q_neq contains
+c full (equilibrium) ES charges 
+c
+       call ga_zero(g_vem(3))
+       call nga_put(g_vem(3), 1, nefc, dbl_mb(k_efczfx),nefc)
+c
+       call ga_sync()
+c
+        if (
+     $ rtdb_get(rtdb,'cosmo:disp_cosmo_vem',mt_dbl,1,disp_cosmo_vem))
+     $    then
+          if(ga_nodeid().eq.0) write (luout,9975)
+     $ disp_cosmo_vem,disp_cosmo_vem*27.211399d0
+        endif
+c
+        if (iter_cosmo_vem.gt.8) then
+          istep_cosmo_vem = 3
+          if(ga_nodeid().eq.0) write (luout,9976)
+        else
+          if (istep_cosmo_vem.eq.3.and.
+     $    ga_nodeid().eq.0) write (luout,9977)
+        endif
+c
+      end if
+c     end of print Vi and Qi for VEM calculation
+c
+      if (do_cosmo_vem.ne.0.and.(istep_cosmo_vem.eq.1.or.
+     $ istep_cosmo_vem.eq.3)) then
+c change istep_cosmo_vem from 1 (TDDFT) to 2 (SCF on fixed MOs)
+       if (istep_cosmo_vem.eq.1) istep_cosmo_vem = 2
+        if (.not.
+     $ rtdb_put(rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem))
+     $  call errquit('hnd_coschg: cannot put istep_cosmo_vem in rtdb',
+     $ 0,rtdb_err)
+      endif
+c
+c <-- MN solvation models
+c
+c     ----- release memory block -----
+c
+      if(.not.ma_chop_stack(l_i10)) call
+     &  errquit('hnd_coschg, ma_pop_stack of init failed',911,MA_ERR)
+c
+      return
+ 9999 format(/,10x,15(1h-),
+     1       /,10x,'-cosmo- charges',
+     2       /,10x,15(1h-))
+ 9998 format(4x,'iefc',6x,'x',5x,6x,'y',5x,6x,'z',5x,5x,'q',4x,
+     1     /,1x,53(1h-))
+ 9997 format(1x,i7,3f12.6,f10.6)
+ 9995 format(' -efcefc- energy = ',f20.12)
+ 9994 format(' -ecos  - energy = ',f20.12)
+ 9993 format(' ...... end of -coschg- ......')
+ 9992 format(' cosmo potential at -ief = ',i6,f16.10)
+ 9991 format(' -atmefc- energy = ',f20.12)
+ 9990 format(' -elcefc- energy = ',f20.12)
+ 9989 format(' -allefc- energy = ',f20.12,f20.12)
+ 9988 format(' -solnrg- energy = ',f20.12)
+ 9987 format(' -cosmo- charges convergence = ',f10.6)
+ 9986 format(' -wfntyp- = ',a8)
+ 9985 format(' -scftyp- = ',a8)
+ 9984 format(' applied screening factor -chgfac- = ',f10.6)
+ 9983 format(' -lambda- energy = ',f20.12)
+c
+c MN solvation models -->
+c
+ 9960 format(/,
+     $'                          COSMO-VEM solvation results',/,
+     $'                          ---------------------------',/
+     $' Reference for the VEM model:',/,
+     $' Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.;',
+     $' Guido, C. A.; Mennucci, B.;',/,' Scalmani, G.; Frisch, M. J.',
+     $' Chem. Sci. 2011, 2, 2143',/)
+ 9961 format(1x,
+     $'excitation spectrum data:  GS = initial state, ES = final state',
+     $ /,1x,'iteration #',I1)
+ 9962 format(1x,
+     $'(1)          GS equilibrium total free energy = ',
+     $ f20.10)
+ 9963 format(1x,
+     $'(2)               GS polarization free energy = ',
+     $ f20.10,' (',f10.4,' eV)')
+ 9964 format(1x,
+     $'(3)                 GSRF ES total free energy = ',
+     $ f20.10)
+ 9965 format(1x,
+     $'(4)          GSRF ES polarization free energy = ',
+     $ f20.10,' (',f10.4,' eV)')
+ 9966 format(1x,
+     $'(5)          GSRF excitation energy (3) - (1) = ',
+     $ f20.10,' (',f10.4,' eV)')
+ 9967 format(1x,
+     $'(6)                cGSRF ES total free energy = ',
+     $ f20.10)
+ 9968 format(1x,
+     $'(7)         cGSRF ES polarization free energy = ',
+     $ f20.10,' (',f10.4,' eV)')
+ 9969 format(1x,
+     $'(8)        fast polarization component of (7) = ',
+     $ f20.10,' (',f10.4,' eV)')
+ 9970 format(1x,
+     $'(9)                 1/2 * delV * delQdyn term = ',
+     $ f20.10,' (',f10.4,' eV)')
+ 9971 format(1x,
+     $'(10)        cGSRF excitation energy (6) - (1) = ',
+     $ f20.10,' (',f10.4,' eV)')
+ 9972 format(1x,
+     $'(6)                  VEM ES total free energy = ',
+     $ f20.10)
+ 9973 format(1x,
+     $'(7)           VEM ES polarization free energy = ',
+     $ f20.10,' (',f10.4,' eV)')
+ 9974 format(1x,
+     $'(10) VEM vertical excitation energy (6) - (1) = ',
+     $ f20.10,' (',f10.4,' eV)')
+ 9975 format(1x,
+     $'(11)    SMSSP solute-solvent dispersion shift = ',
+     $ f20.10,' (',f10.4,' eV)')
+ 9976 format(/,1x,
+     $ 'Number of VEM iterations has reached maximum of 9')
+ 9977 format(/,1x,
+     $ 'VEM vertical excitation energy converged')
+c
+c <-- MN solvation models
+c
+      end
diff --git a/src/solvation/hnd_cosmo_lib.F b/src/solvation/hnd_cosmo_lib.F
index 8de2db66cc1..6d07280adff 100644
--- a/src/solvation/hnd_cosmo_lib.F
+++ b/src/solvation/hnd_cosmo_lib.F
@@ -159,6 +159,7 @@ subroutine hnd_cossrf(nat,c,radius,mxatm,mxfac,mxapx,
 #include "stdio.fh"
 #include "cosmoP.fh"
 #include "mafdecls.fh"
+#include "util_params.fh"
       integer rtdb, nat
       integer mxatm
       integer mxfac
@@ -178,9 +179,9 @@ subroutine hnd_cossrf(nat,c,radius,mxatm,mxfac,mxapx,
       integer          numpps(  mxfac,mxatm)
       double precision   apex(3,mxapx)
       double precision  xyzff(  mxfac,mxatm)
+      double precision  wleb(mxfac)
+      double precision  energy
 c
-      double precision bohr
-      parameter (bohr=0.529177249d+00)
       logical    some
       logical    out
       logical    more
@@ -188,6 +189,7 @@ subroutine hnd_cossrf(nat,c,radius,mxatm,mxfac,mxapx,
 c
       integer i, iat, lfac, lseg, ndiv, nfac, nseg
       integer mfac
+      integer jat
 c
       dbug=.false.
       more=.false.
@@ -206,9 +208,22 @@ subroutine hnd_cossrf(nat,c,radius,mxatm,mxfac,mxapx,
       nseg = 0
       nfac = 0
       ndiv = 0
-      call hnd_cossph(nseg,nfac,ndiv,
-     1                ijkfac,xyzseg,ijkseg,mxfac,apex,mxapx,
-     2                dsurf,dvol,adiag)
+
+      if ((iangleb.lt.1).and.(fibonacci.lt.1)) then
+        call hnd_cossph(nseg,nfac,ndiv,
+     1                  ijkfac,xyzseg,ijkseg,mxfac,apex,mxapx,
+     2                  dsurf,dvol,adiag)
+      elseif (fibonacci.lt.1) then
+        call cosmo_lebedev(iangleb, nseg, wleb, xyzseg)
+      else
+        nseg = fibonacci
+        call cosmo_fibonacci(nseg, xyzseg, dsurf, dvol)
+      endif
+
+      if (thomson.gt.0) then
+        call cosmo_thomson(nseg,xyzseg)
+      endif
+
       ptspatm = dble(nseg)
 c
 c     ----- debug printing -----
@@ -223,7 +238,7 @@ subroutine hnd_cossrf(nat,c,radius,mxatm,mxfac,mxapx,
      1                             xyzseg(3,lseg),ijkseg(  lseg)
             enddo
          endif
-         if(dbug) then
+         if(dbug .and. (iangleb.lt.1).and.(fibonacci.lt.1)) then
             write(luout,9996)
             do lfac=1,nfac
                mfac=lfac+nseg
@@ -245,9 +260,9 @@ subroutine hnd_cossrf(nat,c,radius,mxatm,mxfac,mxapx,
             ratm(iat)=0.0d0
          else
             if (do_cosmo_model.eq.DO_COSMO_KS) then
-              ratm(iat)=(radius(iat)+rsolv)/bohr
+              ratm(iat)=(radius(iat)+rsolv)/cau2ang
             else
-              ratm(iat)=radius(iat)/bohr
+              ratm(iat)=radius(iat)/cau2ang
             endif
          endif
       enddo
@@ -258,7 +273,7 @@ subroutine hnd_cossrf(nat,c,radius,mxatm,mxfac,mxapx,
       call hnd_cossas(nat,xyzatm,ratm,mxatm,
      1                nspa,nppa,xyzspa,ijkspa,
      2                nseg,nfac,xyzseg,ijkseg,insseg,
-     3                numpps,xyzff,mxfac,rtdb)
+     3                numpps,xyzff,wleb,mxfac,rtdb)
 c
       return
  9999 format(' nseg,nfac,ndiv=nfac/nseg,dsurf,dvol = ',3i7,2f10.6)
@@ -351,7 +366,7 @@ subroutine hnd_cossrf(nat,c,radius,mxatm,mxfac,mxapx,
       subroutine hnd_cossas(nat,xyzatm,ratm,mxatom,
      1                      nspa,nppa,xyzspa,ijkspa,
      2                      nseg,nfac,xyzseg,ijkseg,insseg,
-     3                      numpps,xyzff,mxface,rtdb)
+     3                      numpps,xyzff,wleb,mxface,rtdb)
       implicit none
 #include "cosmo_params.fh"
 #include "errquit.fh"
@@ -363,6 +378,7 @@ subroutine hnd_cossas(nat,xyzatm,ratm,mxatom,
 #include "prop.fh"
 cnew
 #include "cosmoP.fh"
+#include "util_params.fh"
 c
       integer rtdb    !< [Input] The RTDB handle
       integer nat     !< [Input] The actual number of atoms
@@ -371,8 +387,6 @@ subroutine hnd_cossas(nat,xyzatm,ratm,mxatom,
       integer nseg    !< [Input] The actual number of segments
       integer nfac    !< [Input] The actual number of faces
 c
-      double precision bohr
-      parameter  (bohr=0.529177249d+00)
       logical     dbug
       double precision xyzatm(3,mxatom) !< [Input] The atom positions
       double precision   ratm(  mxatom) !< [Input] The atom radii
@@ -397,10 +411,12 @@ subroutine hnd_cossas(nat,xyzatm,ratm,mxatom,
       integer          ijkspa(  mxface,mxatom)
       integer          numpps(  mxface,mxatom)
       double precision  xyzff(  mxface,mxatom)
+      double precision   wleb(         mxface)
       double precision zero, one
       data one     /1.0d+00/
       integer l_efcc, k_efcc, l_efcs, k_efcs, l_efcz, k_efcz
       integer l_efclb, k_efclb, k_efciat, l_efciat
+      integer l_efczz, k_efczz
       double precision ratm_real,dij,dum,cavdsp,pi,zetai,zetaii
       integer m,mfac,mseg
       integer nefc,iat,jat,npp,i,iseg,ifac,ief,ipp
@@ -436,11 +452,11 @@ subroutine hnd_cossas(nat,xyzatm,ratm,mxatom,
           if (do_cosmo_model.eq.DO_COSMO_KS) then
             write(luout,9997) iat,xyzatm(1,iat),xyzatm(2,iat),
      1                                       xyzatm(3,iat),
-     2                    (ratm(iat)*bohr-rsolv)
+     2                    (ratm(iat)*cau2ang-rsolv)
           else if (do_cosmo_model.eq.DO_COSMO_YK) then
             write(luout,9997) iat,xyzatm(1,iat),xyzatm(2,iat),
      1                                       xyzatm(3,iat),
-     2                    (ratm(iat)*bohr)
+     2                    (ratm(iat)*cau2ang)
           endif
         enddo
       endif
@@ -517,7 +533,8 @@ subroutine hnd_cossas(nat,xyzatm,ratm,mxatom,
                  endif
                endif
             enddo
-            if(dbug.and.ga_nodeid().eq.0) then
+            if(dbug.and.ga_nodeid().eq.0.and.
+     $         iangleb.lt.1.and.fibonacci.lt.1) then
                write(luout,9996) iat
                write(luout,9995) (ijkspa(ifac+nseg,iat),ifac=1,nfac)
             endif
@@ -619,6 +636,8 @@ subroutine hnd_cossas(nat,xyzatm,ratm,mxatom,
      & call errquit('cosmo_cossas malloc k_efciat failed',911,MA_ERR)
       if(.not.ma_push_get(mt_dbl,nefc,'cosmo efcz',l_efcz,k_efcz))
      & call errquit('cosmo_cossas malloc k_efcz failed',911,MA_ERR)
+      if(.not.ma_push_get(mt_dbl,nefc,'cosmo zeta',l_efczz,k_efczz))
+     & call errquit('cosmo_cossas malloc k_efczz failed',911,MA_ERR) 
       if(.not.ma_push_get(mt_byte,nefc*8,'cosmo tags',l_efclb,k_efclb))
      & call errquit('cosmo_cossas malloc k_tag failed',911,MA_ERR)
 c
@@ -633,7 +652,7 @@ subroutine hnd_cossas(nat,xyzatm,ratm,mxatom,
          if(ratm(iat).ne.0d0) then
             ratm_real=-1d99
             if (do_cosmo_model.eq.DO_COSMO_KS) then
-              ratm_real=ratm(iat)-rsolv/bohr
+              ratm_real=ratm(iat)-rsolv/cau2ang
             else if (do_cosmo_model.eq.DO_COSMO_YK) then
               ratm_real=ratm(iat)
             endif 
@@ -653,22 +672,30 @@ subroutine hnd_cossas(nat,xyzatm,ratm,mxatom,
 c
 c                   --- eval eq.(67) from [2] ---
 c
-                    dum=4.00d0**(maxbem-minbem)
-                    dum=16.0d0 ! MAXBEM is obsolete in York and Karplus approach
-                    zetai=zeta*sqrt(nseg*dum)/(ratm_real*sqrt(2.0d0*pi))
-                    zetaii=zetai/sqrt(2.0d0)
-                    dbl_mb(k_efcs+ief-1) = (1.0d0/xyzff(iseg,iat))
-     1                                   * 2.0d0*zetaii/sqrt(pi)
-                    srfmol = srfmol + xyzff(iseg,iat)*dsurf*ratm_real**2
-                    volmol = volmol + xyzff(iseg,iat)*dvol *ratm_real**3
+                    if (iangleb.lt.1) then
+                      zetai=zeta/sqrt(dsurf)/ratm_real
+                      zetaii=zetai*sqrt(2d0/pi)
+                      dbl_mb(k_efcs+ief-1) = (zetaii/xyzff(iseg,iat))
+                      srfmol = srfmol+xyzff(iseg,iat)*dsurf*ratm_real**2
+                      volmol = volmol+xyzff(iseg,iat)*dvol *ratm_real**3
+                    else
+                      zetai=zeta/(ratm_real*sqrt(wleb(iseg)))
+                      zetaii=zetai*sqrt(2d0/pi)
+                      dbl_mb(k_efcs+ief-1) = zetaii/xyzff(iseg,iat)
+                      srfmol = srfmol + xyzff(iseg,iat)*
+     $                                  wleb(iseg)*ratm_real**2
+                      volmol = volmol + xyzff(iseg,iat)*
+     $                                  wleb(iseg)*ratm_real**3/3d0
+                    endif
                   endif
                   int_mb(k_efciat+ief-1)=iat
+                  dbl_mb(k_efczz+ief-1) =zetai
                endif
             enddo
          endif
       enddo
-      srfmol=srfmol*(bohr**2)
-      volmol=volmol*(bohr**3)
+      srfmol=srfmol*(cau2ang**2)
+      volmol=volmol*(cau2ang**3)
 c
       if(ga_nodeid().eq.0) then
          write(luout,9990) nefc
@@ -728,6 +755,9 @@ subroutine hnd_cossas(nat,xyzatm,ratm,mxatom,
       if(.not.rtdb_put(rtdb,'cosmo:efcs',mt_dbl,  nefc,dbl_mb(k_efcs)))
      $   call errquit('hnd_cossas: rtdb put failed for efcs  ',914,
      &       rtdb_err)
+      if(.not.rtdb_put(rtdb,'cosmo:efczz',mt_dbl,nefc,dbl_mb(k_efczz)))
+     &   call errquit('hnd_cossas: rtdb put failed for efczz ',914,
+     &       rtdb_err) 
 c
 c     ----- reset cosmo:rawt to avoid trouble in cosmo charge 
 c           calculation -----
@@ -751,6 +781,8 @@ subroutine hnd_cossas(nat,xyzatm,ratm,mxatom,
 c
       if(.not.ma_pop_stack(l_efclb)) call
      &   errquit('cosmo_cossas chop stack k_efclb failed',911,MA_ERR)
+      if(.not.ma_pop_stack(l_efczz)) call
+     &   errquit('cosmo_cossas chop stack k_efczz failed',911,MA_ERR) 
       if(.not.ma_pop_stack(l_efcz)) call
      &   errquit('cosmo_cossas chop stack k_efcz failed',911,MA_ERR)
       if(.not.ma_pop_stack(l_efciat)) call
@@ -1561,1524 +1593,6 @@ subroutine hnd_sphapx(apex,mapex,ijkfac,ijkseg,mface,lface,
      1       /,7x,3f12.8)
  9997 format(' --- dmin = ',f12.8,' --- mface = ',i10)
       end
-c
-C> \brief Calculate the screened COSMO charges
-C>
-C> ## Introduction ##
-C>
-C> In the COSMO model [1] the charges to represent the solvation effects
-C> are obtained from solving a linear system of equations \f$ Ax=b \f$.
-C> In this system \f$ b \f$ is the electrostatic potential at the 
-C> point charge positions. The matrix \f$ A \f$ consists of the 
-C> electrostatic interaction between two unit charges at the point
-C> charge position, i.e.
-C> \f{eqnarray*}{
-C>   A_{\mu\nu} &=& ||t_\mu - t_\nu||^{-1} \\\\
-C>   A_{\mu\mu} &=& 3.8 |S_\mu|^{-1/2} \\\\
-C>              &=& a_{\mathrm{diag}} |S_\mu|^{-1/2}
-C> \f}
-C> where \f$ S_\mu \f$ is the surface area associated with the COSMO
-C> charge (see [1] Eqs. 7a and 7b). The quantity \f$a_{\mathrm{diag}}\f$
-C> is evaluated using Eq.(B1). This is done in two steps in that the
-C> this quantity is evaluated for the unit sphere in `hnd_cossph`, any
-C> remaining scale factors are applied in the evaluation of \f$A\f$.
-C>
-C> The original COSMO approach has problems when charges approach each
-C> other and the interaction becomes singular. Therefore we have 
-C> added a model where the interactions are smooth [4]
-C> which is outlined below.
-C>
-C> ## Surface charges satisfying Gauss's theorem ##
-C>
-C> Solving these equations gives the "raw" COSMO charges \f$ x \f$.
-C> These charges should sum up to the total charge contained within 
-C> the Solvent Accessible Surface. For 2 reasons that will be in
-C> practice not be exactly true:
-C>
-C> - The discretization of the SAS is not perfect
-C>
-C> - The electron distribution being represented with Gaussian functions
-C>   extends beyond the SAS
-C>
-C> Therefore the raw COSMO charges are corrected by adding corrections
-C> based on a Lagrange multiplier technique [4]. The corresponding
-C> equations can be derived by starting from an energy expression
-C> in terms of the solute charge distribution and the surface charges.
-C> This energy expression including the Lagrange term is
-C> \f{eqnarray*}{
-C>   E(Q,q,\lambda) &=& \frac{1}{2}Q^TCQ + Q^TBq
-C>                   +  \frac{1}{2f(\epsilon)}q^TAq
-C>                   +  \lambda\left(f(\epsilon)Q_{in}+\sum_i q_i\right)
-C> \f}
-C> where \f$Q\f$ is the charge distribution of the solute (including
-C> both nucleii and electrons), \f$q\f$ is the surface charge
-C> distribution, \f$f(\epsilon)\f$ is the dielectric screening constant
-C> as discussed below, \f$Q_{in}\f$ is the charge within the cavity
-C> or equivalently the solute charge, and finally \f$A\f$, \f$B\f$,
-C> and \f$C\f$ are Coulomb matrices.
-C>
-C> From this equation the surface charges can be derived by minimizing
-C> \f$E\f$ wrt \f$q\f$ and \f$\lambda\f$. This yields
-C> \f{eqnarray*}{
-C>    \frac{\partial E}{\partial q} 
-C>       &=& BQ + \frac{1}{f(\epsilon)}Aq + \Lambda = 0\\\\
-C>    \frac{\partial E}{\partial \lambda}
-C>       &=& f(\epsilon)Q_{in} + \sum_i q_i = 0
-C> \f}
-C> where \f$\Lambda\f$ is a vector of which each element is
-C> \f$\lambda\f$, i.e. \f$\forall_i, \Lambda_i = \lambda\f$. 
-C> Next we get
-C> \f{eqnarray*}{
-C>   q &=& -f(\epsilon)A^{-1}\left(BQ+\Lambda\right) \\\\
-C>   \lambda &=& \frac{Q_{in}-\sum_i\left[A^{-1}BQ\right]_i}{
-C>                     \sum_{ij}A^{-1}_{ij}}
-C> \f}
-C> Because \f$E\f$ is variationally optimized wrt \f$Q\f$, \f$q\f$,
-C> and \f$\lambda\f$ the gradient expression only involves derivatives
-C> of \f$A\f$, \f$B\f$ and \f$C\f$ just like the original COSMO
-C> gradients [1].
-C>
-C> Previously the surface charge correction was implemented by scaling
-C> the raw COSMO charges.
-C> However, this led to complications with neutral molecules
-C> where the correct integrated surface charge is 0. Hence the 
-C> correction factor would be 0 as well, eliminating the COSMO charges
-C> and hence all solvation effects. This problem had been patched by
-C> calculating the COSMO charges for the nucleii and the electrons 
-C> separately. This led to a cumbersome and expensive algorithm. So
-C> the use of a Lagrange constraint is a solution that is
-C> preferred over scaling the charges. The difference between the two
-C> approaches should be small provided the discretization is fine
-C> enough.
-C>
-C> In the COSMO model [1] it is realized that dielectric screening
-C> scales as
-C> \f{eqnarray*}{
-C>   f(\epsilon) &= \frac{\epsilon-1}{\epsilon+a}, & 0\le a \le 2
-C> \f}
-C> Klamt and Sch&uuml;&uuml;rmann suggested to use \f$ a = 1/2 \f$, 
-C> essentially based on an argument that the true value should not 
-C> exceed 1 (see appendix A). Stevanovich and Truong [3] realized that
-C> the screened charges should be such that the Gauss theorem holds,
-C> which requires \f$ a = 0 \f$ (see Eq. (5)). Based on this physical
-C> motivation the latter value is used by default.
-C>
-C> The linear system of equations to be solved may be tackled in 2
-C> different ways. For small systems a direct solver is appriopriate,
-C> whereas for large systems an iterative solver is used. These solvers
-C> have different implications. If \f$ N \f$ is the number of COSMO
-C> charges then
-C>
-C> - the direct solver uses \f$ O(N^2) \f$ memory and \f$ O(N^3) \f$
-C>   instructions
-C>
-C> - the iterative solver uses \f$ O(N) \f$ memory and \f$ k*O(N^2) \f$
-C>   instructions (\f$ k \f$ is the number of iterations to convergence)
-C>
-C> The costs are based on the assumptions that for the direct solver
-C> the matrix is stored explicitly and the inverse is not stored but
-C> recalculated every time. For the iterative solver only a 
-C> matrix-vector multiplication is implemented that regenerates the
-C> matrix elements every time, and the number of iterations is roughly
-C> independent from the values of the matrix. 
-C>
-C> Based on these assumptions the iterative solver is optimal for large
-C> systems both with respect to memory requirements as well as compute
-C> requirements. The case for the iterative solver can be improved 
-C> further by parallelizing the matrix-vector multiplication which
-C> reduces the compute cost per processor to \f$ k*O(N^2)/N_{proc} \f$.
-C> Furthermore if we start the iterative solver in each SCF cycle with
-C> the solution from the previous iteration rather than \f$ x=0 \f$ then
-C> \f$ k \f$ may be reduced as well. In practice \f$ k \f$ does not
-C> depend strongly on the initial value of \f$ x \f$, reductions by at
-C> most a factor 2 are seen when the SCF is nearly converged.
-C>
-C> ## Matching terms up ##
-C>
-C> When the COSMO charges have been calculated as described above on 
-C> would like to evaluate the \f$E(Q,q,\lambda)\f$ expression to
-C> obtain the energy of a solvated system. To do this successfully
-C> we need to account for every contribution and see where that is
-C> calculated. The \f$E(Q,q,\lambda)\f$ lists a number of terms:
-C>
-C> - The \f$\frac{1}{2}Q^TCQ\f$ term includes all terms that involve
-C>   the quantum system in vacuum. In particular \f$Q\f$ combines the
-C>   nuclear charges as well as the electron density. 
-C>
-C> - The \f$Q^TBq\f$ term includes all interactions between the charges
-C>   of the QM system and the COSMO point charges.
-C>
-C> - The \f$\frac{1}{2f(\epsilon)}q^TAq\f$ term includes the self
-C>   interaction between the COSMO charges.
-C>
-C> In reality the QM code must optimize the electronic structure under
-C> the influence of the COSMO charges. So while the total energy of
-C> the solvated system is calculated as 
-C> \f{eqnarray*}{
-C>    E_{\mathrm{tot}} &=&
-C>    E_1 + E_2 + E_{\mathrm{nuc}} + E_{\mathrm{COSMO}}
-C> \f}
-C> these terms involve non-trivial combinations of terms in 
-C> \f$E(Q,q,\lambda)\f$. The contributions included are
-C>
-C> - The term \f$E_1\f$ includes the electron-nuclear attraction 
-C>   as well as the electron-COSMO charge interaction.
-C>
-C> - The term \f$E_2\f$ is just the 2-electron term.
-C>
-C> - The term \f$E_{\mathrm{nuc}}\f$ just contains the nuclear-nuclear
-C>   repulsion.
-C>
-C> - The \f$E_{\mathrm{COSMO}}\f$ is a catch all entity that makes
-C>   \f$E_{\mathrm{tot}}\f$ match \f$E(Q,q,\lambda)\f$.
-C>
-C> In particular we need to establish what \f$E_{\mathrm{COSMO}}\f$
-C> actually is. Because the various terms partition in different ways
-C> we need to separate \f$Q\f$ into the charge of the nucleii and the
-C> electrons, i.e. \f$Q = Q_n + Q_e\f$. Within this context the terms 
-C> breakdown in the following way:
-C>
-C> - \f$\frac{1}{2}Q^TCQ=\frac{1}{2}(\sum_i\frac{p_i^2}{m_e}+Q_n^TCQ_n
-C>   +2Q_n^TCQ_e+Q_e^TCQ_e)\f$
-C>
-C> - \f$Q^TBq=Q_n^TBq+Q_e^TBq\f$
-C>
-C> - \f$\frac{1}{2f(\epsilon)}q^TAq\f$
-C>
-C> In the code we have
-C>
-C> - \f$E_1=\frac{1}{2}\sum_i\frac{p_i^2}{m_e}+Q_e^TCQ_n+Q_e^TBq\f$
-C>
-C> - \f$E_2=\frac{1}{2}Q_e^TCQ_e\f$
-C>
-C> - \f$E_{\mathrm{nuc}}=\frac{1}{2}Q_n^TCQ_n\f$
-C>
-C> Equating \f$E(Q,q,\lambda)\f$ to \f$E_{\mathrm{tot}}\f$ we find
-C> that
-C>
-C> - \f$E_{\mathrm{COSMO}}=Q_n^TBq+\frac{1}{2f(\epsilon)}q^TAq\f$
-C>
-C> Essentially this expression is evaluated at "COSMO contribution
-C> Alternative 1". Alternatively one could start from Ref.[1] Eq.(11)
-C> where \f$E(Q,q)=\frac{1}{2}Q^T(C-BA^{-1}B)Q=\frac{1}{2}(Q^TCQ+Q^TBq)\f$.
-C> Equating \f$E(Q,q)\f$ to \f$E_{\mathrm{tot}}\f$ from which we find
-C> that
-C>
-C> - \f$E_{\mathrm{COSMO}}=\frac{1}{2}(Q_n^TBq-Q_e^TBq)\f$
-C>
-C> This expression is evaluated at "COSMO contribution Alternative 2".
-C> Both these equations must produce the same result if no charge 
-C> corrections are imposed.
-C>
-C> In the case Lagrangian multipliers are used to enforce the Gauss
-C> theorem the solution for the COSMO charges have an extra term 
-C> involving the Lagrangian multiplier. Substituting this solution into
-C> \f$E(Q,q,\lambda)\f$ we get
-C> \f{eqnarray*}{
-C>   E(Q,q,\lambda) &=& \frac{1}{2}Q^TCQ+Q^TBq
-C>                   -  \frac{1}{2}qAA^{-1}(BQ+\Lambda) \\\\
-C>    &=& \frac{1}{2}Q^TCQ+\frac{1}{2}Q^TBq-\frac{1}{2}\lambda\sum_iq_i \\\\
-C>    &=& \frac{1}{2}Q^TCQ+\frac{1}{2}Q^TBq-\frac{1}{2}\lambda Q_{in}
-C> \f}
-C> Following the same arguments as above we find that the expression
-C> starting from Ref.[1] Eq.(11) gets an extra term in the COSMO
-C> energy. I.e. at "COSMO contribution Alternative 2" we should have
-C> \f{eqnarray*}{
-C>   E_{\mathrm{COSMO}}&=&\frac{1}{2}(Q_n^TBq-Q_e^TBq)
-C>                      +\frac{1}{2}\lambda Q_{\mathrm{in}}
-C> \f}
-C> I.e. adding a Lagrangian constraint to Ref.[1] Eq.(8) introduces a
-C> shift in Ref.[1] Eq.(11) that equals the product of the Lagrange
-C> multiplier and the target value of the charge. This also follows
-C> from the interpretation of the Lagrange multiplier as the rate of
-C> change of the energy as a function of the constraint value:
-C> \f{eqnarray*}{
-C>   \lambda &=& \frac{\partial E}{\partial Q_{\mathrm{in}}}
-C> \f}
-C> This is explained in [8] and it is also commonly used in economics
-C> where the constraint values can be chosen delibirately to shift
-C> the Lagrangian in the desired direction (the constraints are referred
-C> to as "choice sets", see e.g. [9]). This feature also has 
-C> implications for methods such a "charge equilibration", "density
-C> matrix functional theory", and "constrained DFT".
-C>
-C> In any case, here the constraint was introduced simply to obtain
-C> the correct surface charge. The associated shift in the energy is
-C> unintentional and hence when using \f$E(Q,q,\lambda)\f$ to calculate
-C> the energy we must correct for this shift ot obtain physically
-C> meaningful results (see the subtraction of `elambda` at "Alternative
-C> 1").
-C>
-C> ## Singularity free surface charge self-interaction ##
-C>
-C> The cavity in continuum solvation models is constructed by creating
-C> spherical cavities around all atoms and merging these volumes. The
-C> Solvent Accessible Surface (SAS) is created representing the
-C> spherical surface around every atom with points and eliminating the 
-C> points that fall inside the sphere around a neighboring atom.
-C> Klamt et al. [1] suggested representing the surface charge by point
-C> charges at the surface discretization points. This leads to
-C> singularities in the solvation energy when some of these points come
-C> together, typically in the vicinity of the boundary between spheres.
-C>
-C> The singularities in the surface self-interaction energy need to be
-C> addressed to ensure that sensible geometry optimizations are 
-C> possible. York and Karplus [4] suggested formally replacing the 
-C> surface point charges by Gaussian charge distributions. This leads
-C> to an interaction of the form
-C> \f{eqnarray*}{
-C>   A(r_i,r_j) &=& \frac{\mathrm{erf}(\zeta_{ij}r_{ij})}{r_{ij}}
-C> \f}
-C> This interaction is relatively easily implemented in force fields
-C> where all charges are point charges. Implementing this for the
-C> interaction between a point charge and an electron distribution
-C> is conceptually harder to do.
-C>
-C> A consistent implementation would need to use this expression for
-C> both the \f$A\f$ and \f$B\f$ matrix. Scalmani and Frisch [5] have
-C> sought to do this exactly by explicitly representing the surface
-C> charges as Gaussians. This could be done of course using the 
-C> charge density fitting integrals but it would require some 
-C> engineering as the surface charges would need to be stored in a
-C> geometry object. Lange and Herbert [6,7] have followed York and
-C> Karplus more closely and applied this approximation only to
-C> matrix \f$A\f$ and not to the surface charge-electron interaction.
-C> However, even applying this interaction just for \f$A\f$ is 
-C> problematic as the expression still contains singularities at
-C> \f$r_{ij} = 0\f$ that have to be handled explicitly to avoid floating
-C> point exceptions.
-C>
-C> Considering the use of the potential above in more detail we have
-C> \f{eqnarray*}{
-C>   A(r_i,r_j) &=& \frac{\mathrm{erf}(\zeta_{ij}r_{ij})}{r_{ij}} \\\\
-C>   A(r_i,r_i) &=& \lim_{r_{ij}\to 0}\frac{\mathrm{erf}(\zeta_{ii}r_{ij})}{r_{ij}}(F(r_i))^{-1} \\\\
-C>              &=& \zeta_i\sqrt{2/\pi}(F(r_i))^{-1} \\\\
-C>   \zeta_{ij} &=& \frac{\zeta_i\zeta_j}{
-C>                        \left(\zeta_i^2+\zeta_j^2\right)^{1/2}} \\\\
-C>   \zeta_i    &=& \frac{\zeta}{R_I\sqrt{w_i}} \\\\
-C>              &=& \frac{\zeta}{\sqrt{|S_i|}} \\\\
-C>              &=& \frac{\zeta\sqrt{M}}{R_I\sqrt{2\pi}}
-C> \f}
-C> where \f$R_I\f$ is the radius of the cavity around atom \f$I\f$,
-C> \f$w_i\f$ is the weight of point \f$i\f$ on the unit sphere, hence 
-C> \f$R_I\sqrt{w_i}\f$ is equivalent to the surface \f$|S_i|\f$ of the
-C> point, \f$\zeta\f$ is a width parameter for the Gaussian distribution
-C> that has been optimized to reproduce the Born solvation energy,
-C> \f$M\f$ is the number of discretization points on the sphere.
-C> In [4] Table 1 it is shown that \f$\zeta\f$ is essentially
-C> \f$4.90\f$ for Lebedev grids (for the Boundary Element Mesh we
-C> use it is \f$1.00\f$). Finally \f$F_i\f$ is the switching function
-C> defined below.
-C> From this the limit of two point charges approaching eachother can
-C> be established as
-C> \f{eqnarray*}{
-C>   \lim_{r_j \to r_i} A(r_i,r_j) &=& \zeta_{ij}\frac{2}{\sqrt{\pi}}
-C> \f}
-C> When two point charges come so close together that \f$r_{ij} < C\f$
-C> then this last expression has to be used, otherwise the regular
-C> expression for \f$A(r_i,r_j)\f$ should be used.
-C>
-C> The gradient of this expression is given by
-C> \f{eqnarray*}{
-C>   \nabla_M A(r_i,r_j)
-C>   &=& -\left(\mathrm{erf}(\zeta_{ij}r_{ij})-
-C>        \frac{2\zeta_{ij}}{\sqrt{\pi}}
-C>        e^{-\zeta_{ij}^2r_{ij}^2}\right)
-C>        \frac{\nabla_M r_{ij}}{r_{ij}^2} \\\\
-C>   \nabla_M A(r_i,r_i)
-C>   &=& -A(r_i,r_i)\sum_B\frac{\partial F}{\partial R_B}\nabla_M r_i
-C> \f}
-C>
-C> ## Continuous switching functions ##
-C>
-C> In order to obtain a smooth function wrt the nuclear coordinates
-C> it is necessary that when the atoms move the surface areas associated
-C> with a point charge change smoothly. The approach suggested by 
-C> York and Karplus [4] proposes to use multiple radii around an atom. 
-C> Each atom has an inner radius \f$R_{in}\f$ and an outer radius
-C> \f$R_{out}\f$. The difference between them is the switching radius 
-C> \f$R_{sw} = R_{out} - R_{in}\f$. The areas of cavity surface points
-C> are multiplied with a weighting factor based on their relative
-C> position. In practice the diagonal elements of \f$A\f$ are scaled 
-C> by the inverse of the surface areas generating corresponding weights
-C> as
-C> \f{eqnarray*}{
-C>   r_{A,i} - R_B \ge R_{out},&& W_{Ai,B} = 1 \\\\
-C>   r_{A,i} - R_B \le R_{in}, && W_{Ai,B} = \infty \\\\
-C>   R_{in} < r_{A,i}-R_B < R_{out},
-C>      && W_{Ai,B} = 1/f\left(\frac{r_{A,i}-R_B-R_{in}}{R_{SW}}\right)
-C> \f}
-C> where the function \f$f(r)\f$ is given by
-C> \f{eqnarray*}{
-C>   f(r) &=& r^3\left(10-15r+6r^2\right) \\\\
-C>   \frac{\partial f(r)}{\partial r} &=& 30r^2(r-1)^2
-C> \f}
-C> The weighting function overall is given by
-C> \f{eqnarray*}{
-C>    F_{Ai} = \prod_{B\neq A} W_{Ai,B}
-C> \f}
-C> It can be shown that if \f$F_{Ai}\f$ is close to \f$0\f$ then
-C> the corresponding point will not contribute to the energy
-C> expression and can be eliminated. This is most easily shown by
-C> considering the energy expression and substituting the surface
-C> charge expression. If \f$F_{Ai}\f$ goes to 0 then the diagonal
-C> element \f$A(r_i,r_i)\f$ approaches infinity. This means that the
-C> corresponding row and column in \f$A^{-1}\f$ goes to zero, and
-C> the energy expression depends only on \f$A^{-1}\f$ hence the 
-C> corresponding point will not contribute to the energy.
-C>
-C> One interesting observation is that matrix \f$A\f$ is used in
-C> linear system of equations \f$Aq = BQ\f$. The condition number of
-C> the matrix \f$A\f$ determines the ratio of the relative error in
-C> \f$x\f$ and the relative error in \f$BQ\f$. In particular, the 
-C> larger the condition number the larger the relative error in \f$x\f$
-C> for a given relative error in \f$BQ\f$. The condition number
-C> is given by
-C> \f{eqnarray*}{
-C>    K(A) = \left|\frac{\lambda_{\mathrm{max}}(A)}{
-C>                       \lambda_{\mathrm{min}}(A)}\right|
-C> \f}
-C> where \f$\lambda_{\mathrm{max}}(A)\f$ is the maximum eigenvalue, 
-C> and \f$\lambda_{\mathrm{min}}(A)\f$ is the minimal eigenvalue of 
-C> \f$A\f$. The approach by York and Karplus for eliminating surface
-C> charges is based on raising the condition number to infinity, at
-C> which point the vector \f$q\f$ must become very inaccurate. Hence
-C> the cutoff for eliminating charges must be chosen carefully to
-C> limit the condition number of the remaining part of \f$A\f$.
-C>
-C> ### References ###
-C>
-C>   [1] A. Klamt, G. Sch&uuml;&uuml;rmann,
-C>   "COSMO: a new approach to dielectric screening in solvents with
-C>    explicit expressions for the screening energy and its gradient",
-C>   <i>J. Chem. Soc., Perkin Trans. 2</i>, 1993, pp 799-805, DOI:
-C>   <a href="https://doi.org/10.1039/P29930000799">
-C>   10.1039/P29930000799</a>.
-C>
-C>   [2] M.A. Aguilar, F.J. Olivares del Valle, J. Tomasi,
-C>   "Nonequilibrium solvation: An ab initio quantummechanical method
-C>    in the continuum cavity model approximation",
-C>   <i>J. Chem. Phys.</i> (1993) <b>98</b>, pp 7375-7384, DOI:
-C>   <a href="https://doi.org/10.1063/1.464728">
-C>   10.1063/1.464728</a>.
-C>
-C>   [3] E.V. Stefanovich, T.N. Truong,
-C>   "Optimized atomic radii for quantum dielectric continuum solvation
-C>    models", <i>Chem. Phys. Lett.</i> (1995) <b>244</b>, pp 65-74,
-C>   DOI:
-C>   <a href="https://doi.org/10.1016/0009-2614(95)00898-E">
-C>   10.1016/0009-2614(95)00898-E</a>.
-C>
-C>   [4] D.M. York, M. Karplus,
-C>   "A smooth solvation potential based on the conductor-like 
-C>    screening model", <i>J. Phys. Chem. A</i> (1999) <b>103</b>,
-C>   pp 11060-11079, DOI:
-C>   <a href="https://doi.org/10.1021/jp992097l">
-C>   10.1021/jp992097l</a>.
-C>
-C>   [5] G. Scalmani, M.J. Frisch,
-C>   "Continuous surface charge polarizable continuum models of
-C>    solvation. I. General formalism", <i>J. Chem. Phys.</i> (2010)
-C>   <b>132</b>, 114110, DOI:
-C>   <a href="https://doi.org/10.1063/1.3359469">
-C>   10.1063/1.3359469</a>.
-C>
-C>   [6] A.W. Lange, J.M. Herbert, 
-C>   "Polarizable continuum reaction-field solvation models affording
-C>    smooth potential energy surfaces", <i>J. Phys. Chem. Lett.</i>
-C>   (2010) <b>1</b>, pp 556-561, DOI:
-C>   <a href="https://doi.org/10.1021/jz900282c">
-C>   10.1021/jz900282c</a>.
-C>
-C>   [7] A.W. Lange, J.M. Herbert,
-C>   "A smooth, nonsingular, and faithful discretization scheme for
-C>    polarizable continuum models: The switching/Gaussian approach",
-C>   <i>J. Chem. Phys.</i> (2010) <b>133</b>, 244111, DOI:
-C>   <a href="https://doi.org/10.1063/1.3511297">
-C>   10.1063/1.3511297</a>.
-C>
-C>   [8] D. Klein,
-C>   "Lagrange multipliers without permanent scarring",
-C>   <a href="http://www.cs.berkeley.edu/~klein/papers/lagrange-multipliers.pdf">
-C>   http://www.cs.berkeley.edu/~klein/papers/lagrange-multipliers.pdf</a>
-C>   [accessed Oct 14, 2014].
-C>
-C>   [9] P. Milgrom, I. Segal,
-C>   "Envelope theorems for arbitrary choice sets",
-C>   <i>Econometrica</i> (2002) <b>70</b>, 583-601, DOI:
-C>   <a href="https://doi.org/10.1111/1468-0262.00296">
-C>   10.1111/1468-0262.00296</a>.
-C>
-      subroutine hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc,
-     &                      efcc,efcs,efcz,efciat,ratm,ecos,
-     &                      cosmo_file)
-      implicit none
-#include "errquit.fh"
-#include "global.fh"
-#include "rtdb.fh"
-#include "mafdecls.fh"
-#include "nwc_const.fh"
-#include "geom.fh"
-#include "bq.fh"
-#include "stdio.fh"
-#include "prop.fh"
-#include "util.fh"
-#include "inp.fh"
-#include "cosmo_params.fh"
-#include "cosmoP.fh"
-c
-      integer ndens         !< [Input] the number of density matrices
-      integer g_dens(ndens) !< [Input] the handle for the density
-                            !< matrices
-      integer rtdb          !< [Input] the RTDB handle
-      integer geom          !< [Input] the molecular geometry handle
-      integer basis         !< [Input] the molecular basis set handle
-      integer nat           !< [Input] the number of atoms
-      integer nefc          !< [Input] the number of COSMO charges
-c
-      double precision efcc(3,nefc) !< [Input] the COSMO charge
-                                    !< coordinates
-      double precision efcs(nefc)   !< [Input] the COSMO charge
-                                    !< surface area
-c
-      double precision efcz(nefc)   !< [Output] the COSMO charges
-      integer          efciat(nefc) !< [Input] the atom associated
-                                    !< with each surface charge
-      double precision ratm(nat)    !< [Input] the atom radii
-      double precision ecos !< [Output] the energy contribution due to
-                            !< the COSMO charges
-      logical  status
-c
-      logical  dbug,more,out,direct,noall,all,elec,nucl,iefc_done
-      character*16 at_tag
-      integer istrlen
-      character*255 cosmo_file
-      integer fn
-c      integer lineq ! 0: fast direct solver, 1: slow iterative solver
-c      integer minbem 
-c      integer maxbem 
-c      integer do_cosmo_model 
-c      integer ificos ! 0 use octahedron, 1 use icosahedron tesselation
-c      integer cosmo_sccor ! do correction?
-      integer iat ! counter over atoms
-      integer jef ! counter over COSMO charges
-      integer l_i10, i10
-      integer l_i11, i11
-      integer l_i12, i12
-      integer l_i20, i20
-      integer l_i21, i21
-      integer l_i22, i22
-      integer l_i30, i30
-      integer l_i40, i40
-      integer l_i50, i50
-      integer l_i60, i60
-      integer l_i70, i70
-      integer l_i80, i80
-      integer l_i90, i90
-      integer i,ipt,ief ! counters
-      integer i_init ! number of ints in memory requirement vector
-      integer init ! memory requirement vector
-      integer ierr ! error flag
-      integer iep ! memory offset of b from Ax=b
-      integer ieq ! memory offset of x from Ax=b
-      integer nodcmp ! flag specifying how to handle errors
-      integer need ! the amount of memory needed
-c
-      integer l_epot, l_xyzpt, l_zanpt ! memory handles
-      integer k_epot, k_xyzpt, k_zanpt ! memory offsets
-c
-      double precision charge ! the total QM region charge
-      double precision chgnuc ! the total nuclear charge
-      integer          nelec  ! the total number of electrons
-      double precision chgfac ! scale factor for COSMO charges
-      double precision chgcos ! the total COSMO surface charge
-      double precision chgcvg ! the convergence of the COSMO charges
-      double precision chgina ! the inv(A) COSMO charge
-      double precision corcos ! the COSMO charge correction
-      double precision errcos ! the COSMO charge error
-      double precision delchg ! charge difference
-      double precision aii,aij,bij,chgief,dij,deta,dum,oldief
-      double precision atmefc ! atom - COSMO charge interaction
-      double precision efcefc ! COSMO charge - COSMO charge interaction
-      double precision elcefc ! electron - COSMO charge interaction
-      double precision allefc ! total QM - COSMO charge interaction
-      double precision zan ! charges
-      double precision xi, xj, xn, xp ! X-coordinates
-      double precision yi, yj, yn, yp ! Y-coordinates
-      double precision zi, zj, zn, zp ! Z-coordinates
-      double precision qi, qj ! charges
-      double precision rr ! distance
-      double precision solnrg ! solvation energy
-      double precision dlambda ! lambda (surface charge correction)
-      double precision elambda ! lambda dependent energy term
-      double precision ecos2
-      double precision pi
-      double precision x(1)
-      equivalence (x(1),dbl_mb(1))
-      double precision zero, pt5, one, two ! constants
-      data zero   /0.0d+00/
-      data pt5    /0.5d+00/
-      data one    /1.0d+00/
-      data two    /2.0d+00/
-      double precision zetai, zetaj, zetaij
-      double precision bohr
-      parameter (bohr=0.529177249d0)
-      logical stat
-      logical oprint_energies
-c
-      double precision util_erf
-      logical util_io_unit
-      external util_io_unit, util_erf
-c
-c MN solvation models --> 
-c
-      double precision gspol, gstote, estote, gspoldyn, gspolneq
-      double precision disp_cosmo_vem
-      double precision dvem1, dvem2, dvem3, dvem4, dvem5
-      double precision espolgsrf, espol, espolin, espoldyn, delwvem
-      double precision wgsrf_cosmo_vem, wstar_cosmo_vem
-      double precision wcgsrf_cosmo_vem, w_cosmo_vem, wold_cosmo_vem
-      double precision tolw
-      logical do_cosmo_smd
-      integer do_cosmo_vem, istep_cosmo_vem
-c
-c     possible values of istep_cosmo_vem: 
-c     =0 (initial GS SCF to get GSRF+GS MOs), 
-c     =1 (TDDFT + ES density to get ESRF),
-c     =2 (calculate expect. values of the new Fock operator containing ESRF and repeat =1)  
-c     =3 (when the VEM excitation calculation is converged either exit
-c         or proceed to GS emission calculation)
-c
-      integer iter_cosmo_vem
-      integer l_efczfx, k_efczfx  ! memory handles for fixed cosmo-vem charges
-      integer g_vem(3) ! ga handles for cosmo-vem GS potential, GS charges, and ES noneq charges
-c
-      oprint_energies = util_print("cosmo_energies",print_never)
-      oprint_energies = oprint_energies.and.(ga_nodeid().eq.0)
-c
-      wgsrf_cosmo_vem = zero
-      wstar_cosmo_vem = zero
-      tolw = 0.00001d0
-      iter_cosmo_vem = 0
-      dvem1=(dielecinf-one)*dielec/dielecinf/(dielec-one)
-      dvem2=(dielec-dielecinf)/dielecinf/(dielec-one)
-c
-      if (.not. rtdb_get
-     $ (rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem))
-     $  call errquit('hnd_coschg: cannot get istep_cosmo_vem',
-     $  0,rtdb_err)
-      if (.not. rtdb_get
-     $ (rtdb,'cosmo:do_cosmo_vem',mt_int,1,do_cosmo_vem))
-     $  call errquit('hnd_coschg: cannot get do_cosmo_vem',
-     $  0,rtdb_err)
-      if (.not. rtdb_get
-     $ (rtdb,'cosmo:do_cosmo_smd',mt_log,1,do_cosmo_smd))
-     $  call errquit('hnd_coschg: cannot get do_cosmo_smd',
-     $  0,rtdb_err)
-c
-      if (do_cosmo_vem.ne.0) then
-c
-c     --- an array for cosmo-vem charges
-c
-        if (.not.ma_push_get
-     $ (mt_dbl,nefc,"hnd_coschg:efczfx",l_efczfx,k_efczfx))
-     &   call errquit("hnd_coschg: malloc efczfx failed",0,MA_ERR)
-      endif
-c
-      if (istep_cosmo_vem.eq.2.or.(do_cosmo_vem.eq.2.and.
-     $ istep_cosmo_vem.eq.3)) then
-c restore charges from GA g_vem(3), pass them through this subroutine
-c without change, and save them under "cosmo_bq_efc" along with
-c tesserae's geometries for later use in nwdft/scf_dft/dft_fockbld.F 
-c
-        call ga_sync()
-c
-       if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem))
-     $  call errquit('hnd_coschg: cannot get g_vem from rtdb',
-     $  0,rtdb_err)
-        call nga_get(g_vem(3), 1, nefc, x(k_efczfx), nefc)       
-c
-        call ga_sync()
-      endif
-c
-c <-- MN solvation models
-c
-c     ----- number of electrons and charge from rtdb ... -----
-c
-      if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge))
-     $     charge = 0.0d0
-      if (.not. geom_nuc_charge(geom, chgnuc))
-     $     call errquit('hnd_coschg: geom_nuc_charge failed',
-     $                  0, GEOM_ERR)
-      nelec = nint(chgnuc - charge)
-      if (nelec .le. 0)
-     $     call errquit('hnd_coschg: negative no. of electrons ?',
-     $                  nelec, INPUT_ERR)
-      if (abs(chgnuc - charge - dble(nelec)) .gt. 1d-8)
-     $     call errquit('hnd_coschg: non-integral no. of electrons ?',
-     $                  0, INPUT_ERR)
-c
-      more=.false.
-      dbug=.false.
-      dbug=dbug.or.more
-      out =.false.
-      out =out.or.dbug
-c
-      pi = acos(-1.0d0)
-c
-      dbug=dbug.and.ga_nodeid().eq.0
-      more=more.and.ga_nodeid().eq.0
-      out =out .and.ga_nodeid().eq.0
-c
-      iefc_done=.false.
-      all=.false.
-      elec=.false.
-      nucl=.false.
-      ecos=zero
-      elambda=zero
-      istrlen = 0
-c
-c     ----- get electrostatic potential at surface points -----
-c
-c     --- total field
-      if (.not.ma_push_get(mt_dbl,nefc,"hnd_coschg:i10",l_i10,i10))
-     &   call errquit("hnd_coschg: malloc i10 failed",913,MA_ERR)
-c     --- nuclear field
-      if (.not.ma_push_get(mt_dbl,nefc,"hnd_coschg:i11",l_i11,i11))
-     &   call errquit("hnd_coschg: malloc i11 failed",914,MA_ERR)
-c     --- electron field
-      if (.not.ma_push_get(mt_dbl,nefc,"hnd_coschg:i12",l_i12,i12))
-     &   call errquit("hnd_coschg: malloc i12 failed",914,MA_ERR)
-c
-c     ----- calculate electronic contribution at all points -----
-c
-      call hnd_elfcon(basis,geom,g_dens(ndens),efcc,nefc,x(i12),0)
-      do ipt=1,nefc
-         x(i12+ipt-1) = -x(i12+ipt-1)
-      enddo
-c
-c     ----- nuclear contribution -----
-c
-      if (.not.geom_ncent(geom,nat)) call
-     &    errquit('hnd_coschg: geom_ncent',911,GEOM_ERR)
-      if (.not. ma_push_get(mt_dbl,3*nat,'xyz pnt',l_xyzpt,k_xyzpt))
-     &    call errquit('hnd_coschg: ma failed',911,MA_ERR)
-      if (.not. ma_push_get(mt_dbl,nat,'epot pnt',l_epot,k_epot))
-     &    call errquit('hnd_coschg: ma failed',911,MA_ERR)
-      if (.not. ma_push_get(mt_dbl,nat,'zan pnt',l_zanpt,k_zanpt))
-     &    call errquit('hnd_coschg: ma failed',911,MA_ERR)
-      do iat=1,nat
-        if(.not.geom_cent_get(geom,iat,at_tag,dbl_mb(k_xyzpt+3*(iat-1)),
-     &     dbl_mb(k_zanpt+iat-1))) call
-     &     errquit('hnd_coschg: geom_cent_get',911,GEOM_ERR)
-      enddo ! iat
-c
-      do ipt=1,nefc
-         xp = efcc(1,ipt)
-         yp = efcc(2,ipt)
-         zp = efcc(3,ipt)
-         x(i11+ipt-1) = 0.0d0
-         do i = 1,nat
-            xn  = dbl_mb(k_xyzpt  +3*(i-1)) - xp
-            yn  = dbl_mb(k_xyzpt+1+3*(i-1)) - yp
-            zn  = dbl_mb(k_xyzpt+2+3*(i-1)) - zp
-            zan = dbl_mb(k_zanpt+i-1)
-            rr =  sqrt(xn*xn + yn*yn + zn*zn)
-            x(i11+ipt-1) = x(i11+ipt-1) + zan/rr
-         enddo ! i
-         x(i10+ipt-1) = x(i11+ipt-1) + x(i12+ipt-1)
-      enddo ! ipt
-c
-c     ----- get surface charges -----
-c
-c     ----- set up the memory based on the solver -----
-c     lineq = 0: fast direct solver, lineq = 1: slow iterative solver
-c
-      if (lineq.eq.0) then
-c
-        stat = .true.
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i20",
-     &                                l_i20,i20)
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i21",
-     &                                l_i21,i21)
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i22",
-     &                                l_i22,i22)
-        stat = stat .and. ma_push_get(mt_dbl,nefc*nefc,"hnd_coschg i30",
-     &                                l_i30,i30)
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i40",
-     &                                l_i40,i40)
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i50",
-     &                                l_i50,i50)
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i80",
-     &                                l_i80,i80)
-c
-c      check memory
-c
-       if (.not.stat) then
-        call errquit("hnd_coschg: out of memory: lineq = 0 ",950,MA_ERR)
-       endif
-c
-      else if (lineq.eq.1) then
-c
-        stat = .true.
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i20",
-     &                                l_i20,i20)
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i21",
-     &                                l_i21,i21)
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i22",
-     &                                l_i22,i22)
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i30",
-     &                                l_i30,i30)
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i40",
-     &                                l_i40,i40)
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i50",
-     &                                l_i50,i50)
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i60",
-     &                                l_i60,i60)
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i70",
-     &                                l_i70,i70)
-        stat = stat .and. ma_push_get(mt_dbl,nefc,"hnd_coschg i80",
-     &                                l_i80,i80)
-c
-c      check memory
-c
-       if (.not.stat) then
-        call errquit("hnd_coschg: out of memory: lineq = 1 ",950,MA_ERR)
-       endif
-c
-      else 
-       call errquit("hnd_coschg: unknown solver",911,INPUT_ERR)
-      end if ! lineq 
-c
-      if(out) then
-         if(lineq.eq.1) then
-            write(luout,*) 'use iterative method for -lineq-'
-         else
-            write(luout,*) 'use in-memory method for -lineq-'
-         endif
-      endif
-c
- 10   if (cosmo_sccor.eq.COSMO_SCCOR_NO) then
-        all  = .true.
-        nucl = .false.
-        elec = .false.
-      else if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then
-        all  = .true.
-        nucl = .false.
-        elec = .false.
-      else if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then
-        all  = .false.
-        if (.not.nucl.and..not.elec) then
-          nucl = .true.
-          elec = .false.
-        else if (nucl.and..not.elec) then
-          nucl = .false.
-          elec = .true.
-        endif
-      endif
-c
-      if(lineq.eq.0) then
-c
-c        ===== in memory =====
-c
-         if(out) then
-            write(luout,*) '-lineq- in memory'
-         endif
-c
-c        ----- calculate q* = A^{-1}BQ -----
-c
-         iep=-99
-         ieq=-99
-         if (all) then
-           iep=i10
-           ieq=i20
-         else if (nucl) then 
-           iep=i11
-           ieq=i21
-         else if (elec) then
-           iep=i12
-           ieq=i22
-         endif
-
-         do ief=1,nefc
-            x(ief+ieq-1)=x(ief+iep-1)
-         enddo
-
-         call hnd_cosmata(nat,nefc,efcc,efcs,efciat,ratm,x(i30))
-c
-         nodcmp=1
-         call hnd_linequ(x(i30),nefc,x(ieq),nefc,
-     1                   x(i40),x(i50),ierr,nodcmp)
-         if (ierr.ne.0) call errquit("hnd_coschg: hnd_linequ failed",
-     &                               ierr,UERR)
-c
-c        ----- calculate t = A^{-1}1 -----
-c
-         if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then
-c
-           do ief=1,nefc
-              x(ief+i80-1)=one
-           enddo
-c
-           call hnd_cosmata(nat,nefc,efcc,efcs,efciat,ratm,x(i30))
-c
-           nodcmp=1
-           call hnd_linequ(x(i30),nefc,x(i80),nefc,
-     1                     x(i40),x(i50),ierr,nodcmp)
-           if (ierr.ne.0) call errquit("hnd_coschg: hnd_linequ failed",
-     &                                 ierr,UERR)
-c
-         endif
-c
-      else
-c
-c        ===== iterative =====
-c
-         if(out) then
-            write(luout,*) 'iterative -lineq-'
-         endif
-c
-c        ----- calculate qraw = q* = A^{-1}BQ -----
-c
-         if (all) then
-           if (.not.rtdb_get(rtdb,'cosmo:qraw',mt_dbl,nefc,x(i20))) then
-c             If no raw total COSMO charges were found initialize x=0
-              do ief=1,nefc
-                 x(ief+i20-1)=zero
-              enddo
-           endif
-         else if (nucl) then
-           if (.not.rtdb_get(rtdb,'cosmo:qrawn',mt_dbl,nefc,x(i21)))then
-c             If no raw nuclear COSMO charges were found initialize x=0
-              do ief=1,nefc
-                 x(ief+i21-1)=zero
-              enddo
-           endif
-         else if (elec) then
-           if (.not.rtdb_get(rtdb,'cosmo:qrawe',mt_dbl,nefc,x(i22)))then
-c             If no raw electron COSMO charges were found initialize x=0
-              do ief=1,nefc
-                 x(ief+i22-1)=zero
-              enddo
-           endif
-         endif
-c
-         direct=.true.
-c
-c        ----- solve ... -----
-c
-         iep=-99
-         ieq=-99
-         if (all) then
-           iep=i10
-           ieq=i20
-         else if (nucl) then
-           iep=i11
-           ieq=i21
-         else if (elec) then
-           iep=i12
-           ieq=i22
-         endif
-
-         call hnd_cosequ(nat,x(iep),x(ieq),nefc,
-     1                   x(i40),x(i50),x(i60),x(i70),
-     2                   efcc,efcs,efciat,ratm)
-c
-         if (all) then
-           if (.not.rtdb_put(rtdb,'cosmo:qraw',mt_dbl,nefc,x(i20))) then
-             call errquit('hnd_coschg: could not store raw COSMO '
-     1                  //'charge',nefc,RTDB_ERR)
-           endif
-         else if (nucl) then
-           if (.not.rtdb_put(rtdb,'cosmo:qrawn',mt_dbl,nefc,x(i21)))then
-             call errquit('hnd_coschg: could not store raw nuclear '
-     &                  //'COSMO charge',nefc,RTDB_ERR)
-           endif
-         else if (elec) then
-           if (.not.rtdb_put(rtdb,'cosmo:qrawe',mt_dbl,nefc,x(i22)))then
-             call errquit('hnd_coschg: could not store raw electron '
-     &                  //'COSMO charge',nefc,RTDB_ERR)
-           endif
-         endif
-c
-c        ----- calculate t = A^{-1}1 -----
-c
-         if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then
-           if (.not.rtdb_get(rtdb,'cosmo:rawt',mt_dbl,nefc,x(i80))) then
-c
-c             If no raw A^{-1}1 charges were found initialize x=0
-c
-              do ief=1,nefc
-                 x(ief+i80-1)=zero
-              enddo
-           endif
-c
-           direct=.true.
-c
-c          ----- solve ... -----
-c
-           do ief=1,nefc
-              x(ief+i30-1)=one
-           enddo
-c
-           call hnd_cosequ(nat,x(i30),x(i80),nefc,
-     1                     x(i40),x(i50),x(i60),x(i70),
-     2                     efcc,efcs,efciat,ratm)
-c
-           if (.not.rtdb_put(rtdb,'cosmo:rawt',mt_dbl,nefc,x(i80))) then
-              call errquit('hnd_coschg: could not store raw A^{-1}1',
-     1                     nefc,RTDB_ERR)
-           endif
-         endif
-      endif
-c
-c     ----- correct the COSMO charges ... -----
-c
-      if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then
-c
-c       ----- correct the COSMO surface charge by scaling -----
-c
-        chgcos=zero
-        do ief=1,nefc
-          chgief=x(ief+ieq-1)
-          chgcos=chgcos+chgief
-        enddo
-        if (all) then
-c
-c         ----- should not get here: it does not make sense for neutrals
-c
-          errcos=charge-chgcos
-          chgfac=charge/chgcos
-        else if (nucl) then
-          errcos=chgnuc-chgcos
-          chgfac=chgnuc/chgcos
-        else if (elec) then
-          errcos=-dble(nelec)-chgcos
-          chgfac=-dble(nelec)/chgcos
-        endif
-        do ief=1,nefc
-          x(ief+ieq-1)=x(ief+ieq-1)*chgfac
-        enddo
-      else if (cosmo_sccor.eq.COSMO_SCCOR_LAGRA) then
-c
-c       ----- correct the COSMO surface charge using Lagrangian -----
-c
-        chgcos=zero
-        chgina=zero ! inverse of A
-        do ief=1,nefc
-           chgief=x(ief+i20-1)
-           chgcos=chgcos+chgief
-           chgina=chgina+x(i80+ief-1)
-        enddo
-        errcos=charge-chgcos
-        dlambda=errcos/chgina
-        chgcos=zero
-        do ief=1,nefc
-           x(ief+i20-1)=x(ief+i20-1)+dlambda*x(i80+ief-1)
-           chgcos=chgcos+x(ief+i20-1)
-        enddo
-        elambda = 0.5d0*screen*dlambda*chgcos
-      endif
-      if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then
-        if (.not.all.and..not.elec) goto 10
-      endif
-      if (cosmo_sccor.eq.COSMO_SCCOR_SCALE) then
-c
-c       ----- compute combined COSMO charges (nuclear + elec) -----
-c
-        do ief=1,nefc
-           x(ief+i20-1) = x(ief+i21-1) + x(ief+i22-1)
-        enddo
-      endif
-c
-c     ----- charge screening due to the dielectric medium -----
-c
-c     ----- set screening factor -----
-c
-      chgfac=screen
-c
-c     ----- apply screening factor -----
-c
-      chgcos=zero
-      do ief=1,nefc
-         x(ief+i20-1)=-chgfac*x(ief+i20-1)
-         chgcos=chgcos+x(ief+i20-1)
-      enddo
-c
-c     ----- store effective charges in -efcz- ... -----
-c           check convergence ...
-c
-      chgcvg=zero
-      do ief=1,nefc
-         oldief=efcz(ief)
-         chgief=   x(ief+i20-1)
-         delchg=abs(chgief-oldief)
-         if(delchg.gt.chgcvg) then
-            chgcvg=delchg
-         endif
-         efcz(ief)=x(ief+i20-1)
-      enddo
-c
-c MN solvation models -->
-c
-      do ief=1,nefc
-         if (istep_cosmo_vem.eq.2.and.do_cosmo_vem.ne.0) then
-c fixed ES nonequilibrium cosmo-vem charges to be added to the Fock matrix
-c later on (excitation VEM)
-           efcz(ief)=x(k_efczfx+ief-1)
-         endif
-         if (istep_cosmo_vem.eq.3.and.do_cosmo_vem.eq.2) then
-c GS RF containing ES cosmo-vem charges (slow portion) to calculate
-c the VEM energy in the case of nonequilibrium emission to the GS
-          efcz(ief)=dvem1*efcz(ief)+dvem2*x(k_efczfx+ief-1)
-         endif
-      enddo
-c
-c <-- MN solvation models
-c
-      if(all) then
-         if(out) then
-            write(luout,9987) chgcvg
-         endif
-      endif
-
-      if(dbug) then
-         write(luout,9998)
-         do ief=1,nefc
-            write(luout,9997) ief,(efcc(i,ief),i=1,3),efcz(ief)
-         enddo
-      endif
-c
-c     ----- calculate energy terms from -cosmo- charges -----
-c
-c     Below are two formulations of the COSMO energy ecos. When no
-c     surface charge corrections are used the results should be 
-c     identical. If surface charge corrections are employed using
-c     scaling factors or Lagrangian multipliers then additional 
-c     correction terms are needed to ensure the expressions agree.
-c
-      call hnd_cos_energy(nat,nefc,chgfac,efcc,efcs,efcz,efciat,ratm,
-     &                    dbl_mb(k_xyzpt),dbl_mb(k_zanpt),x(i10),
-     &                    allefc,atmefc,elcefc,efcefc)
-      solnrg= allefc+efcefc
-c     COSMO contribution Alternative 1 (Ref.[1] Eq.(8))
-      ecos  = atmefc+efcefc-elambda
-c     ecos  = atmefc+efcefc
-      if (oprint_energies) then
-         write(luout,*)'Alternative 1'
-         write(luout,9991) atmefc
-         write(luout,9990) elcefc
-         write(luout,9995) efcefc
-         write(luout,9983) elambda
-         write(luout,9988) solnrg
-         write(luout,9989) allefc,(-two*efcefc)
-         write(luout,9994) ecos  
-      endif
-c
-c     ----- other form of the solvation energy ... -----
-c
-      allefc=zero
-      atmefc=zero
-      elcefc=zero
-      do jef=1,nefc
-         xj=efcc(1,jef)
-         yj=efcc(2,jef)
-         zj=efcc(3,jef)
-         qj=efcz(  jef)
-c
-         allefc=allefc+qj*x(jef+i10-1)
-         atmefc=atmefc+qj*x(jef+i11-1)
-         elcefc=elcefc+qj*x(jef+i12-1)
-      enddo
-      solnrg= pt5* allefc
-c     COSMO contribution Alternative 2 (Ref.[1] Eq.(11))
-c     ecos = pt5*(atmefc-elcefc)+elambda
-      ecos = pt5*(atmefc-elcefc)
-      if (oprint_energies) then
-         write(luout,*)'Alternative 2'
-         write(luout,9991) atmefc
-         write(luout,9990) elcefc
-         write(luout,9989) allefc
-         write(luout,9988) solnrg
-         write(luout,9994) ecos 
-      endif
-
-      if(dbug) then
-         write(luout,9998)
-         do ief=1,nefc
-            write(luout,9997) ief,(efcc(i,ief),i=1,3),efcz(ief)
-         enddo
-      endif
-c
-      if(out) then
-         write(luout,9993)
-      endif
-c
-c     ----- save -cosmo- charges and energy to -rtdb- -----
-c
-      if (.not. rtdb_put(rtdb,'cosmo:energy',mt_dbl,1,ecos))
-     &   call errquit('hnd_coschg: rtdb put failed for ecos',911,
-     &       rtdb_err)
-      if(.not.rtdb_put(rtdb,'cosmo:efcz',mt_dbl,  nefc,efcz))
-     $   call errquit('hnd_coschg: rtdb put failed for efcz',912,
-     &       rtdb_err)
-c
-c     ----- for the time being, save in 'geometry' object -----
-c
-      if(out) then
-         write(luout,*) 'in -hnd_coschg ... for -efc- geom = ',geom
-      endif
-      status=bq_set(cosmo_bq_efc,nefc,efcz,efcc)
-      if (.not.status) then
-         call errquit('hnd_coschg: bq_set failed !', 0,
-     &       geom_err)
-      endif
-      status=bq_rtdb_store(rtdb,cosmo_bq_efc)
-      if (.not.status) then
-         call errquit('hnd_coschg: bq_rtdb_store failed !', 0,
-     &       geom_err)
-      endif
-     
-c
-c     ----- printing cosmo charges for bq module -----
-c
-      istrlen = inp_strlen(cosmo_file)
-      if (istrlen.le.0) cosmo_file = "cosmo.xyz"
-      call util_file_name_resolve(cosmo_file,.false.)
-      if(ga_nodeid().eq.0) then
-        if(.not.util_io_unit(80,90,fn))
-     +     call errquit('cannot get free unit', 0,
-     +       0)
-c
-        open(unit=fn,form="formatted",file=cosmo_file)
-        if (dbug) then
-          write(*,*) "printing cosmo charges for bq module",
-     +     cosmo_file
-        end if
-c
-        write(fn,*) nefc
-        write(fn,*) "cosmo charges (= -Bq-charge) (coordinates in Angstr
-     +om) format: Bq x y z q"
-        do ief=1,nefc
-           write(fn,*) 
-     +      "Bq",
-     +      efcc(1,ief)*bohr,
-     +      efcc(2,ief)*bohr,
-     +      efcc(3,ief)*bohr,
-     +     -efcz(  ief)
-        end do
-        close(fn)
-      end if
-c
-c MN solvation models -->
-c
-      if (do_cosmo_vem.ne.0.or.do_cosmo_smd) then
-      ecos = pt5*(atmefc-elcefc)
-      endif   
-c
-c save V_GS and Q_GS for VEM calculation
-c
-      call ga_sync()
-c
-      if (do_cosmo_vem.ne.0.and.istep_cosmo_vem.eq.0) then
-       if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem)) then
-        status = nga_create(mt_dbl, 1, nefc, 'V_GS', nefc, g_vem(1))
-        status = nga_create(mt_dbl, 1, nefc, 'Q_GS', nefc, g_vem(2))
-        status = nga_create(mt_dbl, 1, nefc, 'Q_neq', nefc, g_vem(3))
-        if(.not.rtdb_put(rtdb,'cosmo:g_vem',mt_int,3,g_vem))
-     $  call errquit('hnd_coschg: cannot put g_vem in rtdb',
-     $  0,rtdb_err)
-       endif
-       call ga_zero(g_vem)
-       call nga_put(g_vem(1), 1, nefc, x(i10),nefc)
-       call ga_sync()
-       call nga_put(g_vem(2), 1, nefc, efcz, nefc)
-       call ga_sync()
-      end if
-c
-c      save 1/2*V_gs*Q_gs for VEM calculation or for SMD output     
-c
-      if ((do_cosmo_vem.eq.0.and.do_cosmo_smd).or.
-     $ (do_cosmo_vem.ne.0.and.istep_cosmo_vem.eq.0).or.
-     $ (do_cosmo_vem.eq.2.and.istep_cosmo_vem.eq.3)) then
-        gspol = zero
-        do ief=1,nefc
-         gspol = gspol + x(ief+i10-1) * efcz(ief) * pt5
-        end do 
-        if(.not.rtdb_put(rtdb,'cosmo:gspol',mt_dbl,1,gspol))
-     $  call errquit('hnd_coschg: cannot put gspol in rtdb',
-     $  0,rtdb_err)
-      endif
-c
-c      save Gp_gs_neq and Gp_gs_dyn for VEM emission calculation  
-c
-      if (do_cosmo_vem.eq.2.and.istep_cosmo_vem.eq.3) then
-        if(.not.rtdb_get(rtdb,
-     $ 'cosmo:espol',mt_dbl,1,espol)) call errquit
-     $ ('hnd_coschg: cannot get espol from rtdb',
-     $ 0,rtdb_err)
-        gspolneq = gspol - espol * dvem2       
-        do ief=1,nefc
-         gspolneq = gspolneq + x(ief+i10-1) * pt5 * dvem2 *
-     $    x(k_efczfx+ief-1)
-        end do
-        if(.not.rtdb_put(rtdb,'cosmo:gspolneq',mt_dbl,1,gspolneq))
-     $  call errquit('hnd_coschg: rtdb put failed for gspolneq',
-     $  0,rtdb_err)
-c
-        gspoldyn = zero
-        do ief=1,nefc
-         gspoldyn = gspoldyn + pt5 * x(ief+i10-1) * 
-     $ (efcz(ief) - dvem2 * x(k_efczfx+ief-1))
-        end do
-        if(.not.rtdb_put(rtdb,'cosmo:gspoldyn',mt_dbl,1,gspoldyn))
-     $  call errquit('hnd_coschg: rtdb put failed for gspoldyn',
-     $  0,rtdb_err)
-      endif
-c
-      call ga_sync()
-c
-      if (do_cosmo_vem.ne.0.and.istep_cosmo_vem.eq.1) then
-c
-c      at this stage the excited-state cosmo charges should have been
-c      calculated in tddft_grad_compute_g.F.
-c
-c      calculate noneq charges from current ES charges and saved GS charges
-c
-        if (do_cosmo_vem.eq.2) dvem1=one
-        if (do_cosmo_vem.eq.2) dvem2=zero
-        espolgsrf = zero
-        espolin = zero
-        espoldyn = zero
-        delwvem = zero
-       if(.not.rtdb_get(rtdb,'cosmo:g_vem',mt_int,3,g_vem))
-     $  call errquit('hnd_coschg: cannot get g_vem from rtdb',
-     $  0,rtdb_err)
-        do ief=1,nefc
-         call nga_get(g_vem(1), ief, ief, dvem3, 1)
-         call nga_get(g_vem(2), ief, ief, dvem4, 1)
-         espolgsrf=espolgsrf+(x(ief+i10-1)-pt5*dvem3)*dvem4
-         espolin=espolin+(x(ief+i10-1)-pt5*dvem3)*dvem2*dvem4
-         espoldyn=espoldyn+pt5*x(ief+i10-1)*dvem1*efcz(ief)
-         delwvem=delwvem+pt5*(x(ief+i10-1)-dvem3)*
-     $ (efcz(ief)-dvem4)*dvem1
-         dvem5=dvem1*efcz(ief)+dvem2*dvem4
-         x(k_efczfx+ief-1)=dvem5
-        end do
-c
-        call ga_sync()
-c
-        if (.not. rtdb_get(rtdb, 'dft:gstote', mt_dbl, 1, gstote))
-     $ call errquit('hnd_coschg: cannot get gstote from rtdb',
-     $ 0,rtdb_err)
-        if(.not.rtdb_get(rtdb,'cosmo:gspol',mt_dbl,1,gspol))
-     $  call errquit('hnd_coschg: cannot get gspol from rtdb',
-     $ 0,rtdb_err)
-        if (.not.rtdb_get
-     $ (rtdb,'tddft:wgsrf_cosmo_vem',mt_dbl,1,wgsrf_cosmo_vem))
-     $  call errquit
-     $('hnd_coschg: cannot get wgsrf_cosmo_vem from rtdb',
-     $ 0,rtdb_err)
-        if(.not.rtdb_get(rtdb,
-     $ 'cosmo:wold_cosmo_vem',mt_dbl,1,wold_cosmo_vem)) 
-     $ wold_cosmo_vem = zero
-        status = rtdb_get
-     $ (rtdb,'tddft:wstar_cosmo_vem',mt_dbl,1,wstar_cosmo_vem)
-c
-        espol=espolin+espoldyn
-        wcgsrf_cosmo_vem=wgsrf_cosmo_vem+delwvem
-        w_cosmo_vem=wstar_cosmo_vem-delwvem
-c
-        if (status) then
-         estote=gstote+w_cosmo_vem
-         if(.not.rtdb_put(rtdb,
-     $ 'cosmo:estote',mt_dbl,1,estote)) call errquit
-     $ ('hnd_coschg: cannot put estote in rtdb',
-     $ 0,rtdb_err)
-         if(.not.rtdb_put(rtdb,
-     $ 'cosmo:espol',mt_dbl,1,espol)) call errquit
-     $ ('hnd_coschg: cannot put espol in rtdb',
-     $ 0,rtdb_err)
-         if (dabs(w_cosmo_vem-wold_cosmo_vem).le.tolw) then
-          istep_cosmo_vem = 3
-         endif
-        endif
-c
-        if(.not.rtdb_get(rtdb,
-     $ 'cosmo:iter_cosmo_vem',mt_int,1,iter_cosmo_vem)) 
-     $  iter_cosmo_vem = 0
-        iter_cosmo_vem = iter_cosmo_vem + 1
-        if(.not.rtdb_put(rtdb,
-     $ 'cosmo:iter_cosmo_vem',mt_int,1,iter_cosmo_vem)) 
-     $  call errquit
-     $ ('hnd_coschg: cannot put iter_cosmo_vem in rtdb',
-     $ 0,rtdb_err)
-c
-        wold_cosmo_vem = w_cosmo_vem
-        if(.not.rtdb_put(rtdb,
-     $ 'cosmo:wold_cosmo_vem',mt_dbl,1,wold_cosmo_vem)) call errquit
-     $ ('hnd_coschg: cannot put wold_cosmo_vem in rtdb',
-     $ 0,rtdb_err)
-c
-        if(ga_nodeid().eq.0) then
-         if (.not.status) then
-          write (luout,9960)
-          write (luout,9961) iter_cosmo_vem
-          write (luout,9962) gstote
-          write (luout,9963) gspol,gspol*27.211399d0
-          write (luout,9964) (gstote+wgsrf_cosmo_vem)
-          write (luout,9965) espolgsrf,espolgsrf*27.211399d0
-          write (luout,9966) wgsrf_cosmo_vem,wgsrf_cosmo_vem*27.211399d0
-          write (luout,9967) (gstote+wcgsrf_cosmo_vem)
-          write (luout,9968) espol,espol*27.211399d0
-          write (luout,9969) espoldyn,espoldyn*27.211399d0
-          write (luout,9970) delwvem,delwvem*27.211399d0
-          write (luout,9971) 
-     $ wcgsrf_cosmo_vem,wcgsrf_cosmo_vem*27.211399d0
-         else 
-          write (luout,9960)
-          write (luout,9961) iter_cosmo_vem
-          write (luout,9962) gstote
-          write (luout,9963) gspol,gspol*27.211399d0
-          write (luout,9964) (gstote+wgsrf_cosmo_vem)
-          write (luout,9965) espolgsrf,espolgsrf*27.211399d0
-          write (luout,9966) wgsrf_cosmo_vem,wgsrf_cosmo_vem*27.211399d0
-          write (luout,9972) estote
-          write (luout,9973) espol,espol*27.211399d0
-          write (luout,9969) espoldyn,espoldyn*27.211399d0
-          write (luout,9970) delwvem,delwvem*27.211399d0
-          write (luout,9974)
-     $ w_cosmo_vem,w_cosmo_vem*27.211399d0
-         endif
-        end if
-c
-c if do_cosmo_vem=1 g_vem(3)[Q_neq] contains nonequilibrium charges composed of
-c slow GS charges and fast ES charges; if do_cosmo_vem=2 Q_neq contains
-c full (equilibrium) ES charges 
-c
-       call ga_zero(g_vem(3))
-       call nga_put(g_vem(3), 1, nefc, x(k_efczfx),nefc)
-c
-       call ga_sync()
-c
-        if (
-     $ rtdb_get(rtdb,'cosmo:disp_cosmo_vem',mt_dbl,1,disp_cosmo_vem))
-     $    then
-          if(ga_nodeid().eq.0) write (luout,9975)
-     $ disp_cosmo_vem,disp_cosmo_vem*27.211399d0
-        endif
-c
-        if (iter_cosmo_vem.gt.8) then
-          istep_cosmo_vem = 3
-          if(ga_nodeid().eq.0) write (luout,9976)
-        else
-          if (istep_cosmo_vem.eq.3.and.
-     $    ga_nodeid().eq.0) write (luout,9977)
-        endif
-c
-      end if
-c     end of print Vi and Qi for VEM calculation
-c
-      if (do_cosmo_vem.ne.0.and.(istep_cosmo_vem.eq.1.or.
-     $ istep_cosmo_vem.eq.3)) then
-c change istep_cosmo_vem from 1 (TDDFT) to 2 (SCF on fixed MOs)
-       if (istep_cosmo_vem.eq.1) istep_cosmo_vem = 2
-        if (.not.
-     $ rtdb_put(rtdb,'cosmo:istep_cosmo_vem',mt_int,1,istep_cosmo_vem))
-     $  call errquit('hnd_coschg: cannot put istep_cosmo_vem in rtdb',
-     $ 0,rtdb_err)
-      endif
-c
-c <-- MN solvation models
-c
-c     ----- release memory block -----
-c
-      if(.not.ma_chop_stack(l_i10)) call
-     &  errquit('hnd_coschg, ma_pop_stack of init failed',911,MA_ERR)
-c
-      return
- 9999 format(/,10x,15(1h-),
-     1       /,10x,'-cosmo- charges',
-     2       /,10x,15(1h-))
- 9998 format(4x,'iefc',6x,'x',5x,6x,'y',5x,6x,'z',5x,5x,'q',4x,
-     1     /,1x,53(1h-))
- 9997 format(1x,i7,3f12.6,f10.6)
- 9995 format(' -efcefc- energy = ',f20.12)
- 9994 format(' -ecos  - energy = ',f20.12)
- 9993 format(' ...... end of -coschg- ......')
- 9992 format(' cosmo potential at -ief = ',i6,f16.10)
- 9991 format(' -atmefc- energy = ',f20.12)
- 9990 format(' -elcefc- energy = ',f20.12)
- 9989 format(' -allefc- energy = ',f20.12,f20.12)
- 9988 format(' -solnrg- energy = ',f20.12)
- 9987 format(' -cosmo- charges convergence = ',f10.6)
- 9986 format(' -wfntyp- = ',a8)
- 9985 format(' -scftyp- = ',a8)
- 9984 format(' applied screening factor -chgfac- = ',f10.6)
- 9983 format(' -lambda- energy = ',f20.12)
-c
-c MN solvation models -->
-c
- 9960 format(/,
-     $'                          COSMO-VEM solvation results',/,
-     $'                          ---------------------------',/
-     $' Reference for the VEM model:',/,
-     $' Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.;',
-     $' Guido, C. A.; Mennucci, B.;',/,' Scalmani, G.; Frisch, M. J.',
-     $' Chem. Sci. 2011, 2, 2143',/)
- 9961 format(1x,
-     $'excitation spectrum data:  GS = initial state, ES = final state',
-     $ /,1x,'iteration #',I1)
- 9962 format(1x,
-     $'(1)          GS equilibrium total free energy = ',
-     $ f20.10)
- 9963 format(1x,
-     $'(2)               GS polarization free energy = ',
-     $ f20.10,' (',f10.4,' eV)')
- 9964 format(1x,
-     $'(3)                 GSRF ES total free energy = ',
-     $ f20.10)
- 9965 format(1x,
-     $'(4)          GSRF ES polarization free energy = ',
-     $ f20.10,' (',f10.4,' eV)')
- 9966 format(1x,
-     $'(5)          GSRF excitation energy (3) - (1) = ',
-     $ f20.10,' (',f10.4,' eV)')
- 9967 format(1x,
-     $'(6)                cGSRF ES total free energy = ',
-     $ f20.10)
- 9968 format(1x,
-     $'(7)         cGSRF ES polarization free energy = ',
-     $ f20.10,' (',f10.4,' eV)')
- 9969 format(1x,
-     $'(8)        fast polarization component of (7) = ',
-     $ f20.10,' (',f10.4,' eV)')
- 9970 format(1x,
-     $'(9)                 1/2 * delV * delQdyn term = ',
-     $ f20.10,' (',f10.4,' eV)')
- 9971 format(1x,
-     $'(10)        cGSRF excitation energy (6) - (1) = ',
-     $ f20.10,' (',f10.4,' eV)')
- 9972 format(1x,
-     $'(6)                  VEM ES total free energy = ',
-     $ f20.10)
- 9973 format(1x,
-     $'(7)           VEM ES polarization free energy = ',
-     $ f20.10,' (',f10.4,' eV)')
- 9974 format(1x,
-     $'(10) VEM vertical excitation energy (6) - (1) = ',
-     $ f20.10,' (',f10.4,' eV)')
- 9975 format(1x,
-     $'(11)    SMSSP solute-solvent dispersion shift = ',
-     $ f20.10,' (',f10.4,' eV)')
- 9976 format(/,1x,
-     $ 'Number of VEM iterations has reached maximum of 9')
- 9977 format(/,1x,
-     $ 'VEM vertical excitation energy converged')
-c
-c <-- MN solvation models
-c
-      end
 C>
 C> \brief Evaluate COSMO related energy terms
 C>
@@ -3111,12 +1625,13 @@ subroutine hnd_coschg(g_dens,ndens,rtdb,geom,basis,nat,nefc,
 C>     <a href="https://doi.org/10.1021/jp992097l">
 C>     10.1021/jp992097l</a>.
 C>
-      subroutine hnd_cos_energy(nat,nefc,chgscr,efcc,efcs,efcz,efciat,
-     &           ratm,catm,zatm,pot,allefc,atmefc,elcefc,efcefc)
+      subroutine hnd_cos_energy(nat,nefc,chgscr,efcc,efcs,efcz,efczz,
+     &           efciat,ratm,catm,zatm,pot,allefc,atmefc,elcefc,efcefc)
       implicit none
 c
 #include "cosmoP.fh"
 #include "cosmo_params.fh"
+#include "global.fh"
 c
       integer nat  !< [Input] The number of electrons
       integer nefc !< [Input] The number of COSMO charges
@@ -3135,6 +1650,7 @@ subroutine hnd_cos_energy(nat,nefc,chgscr,efcc,efcs,efcz,efciat,
                                     !< (see e.g. Eq.(7b)) or Ref.[2]
                                     !< Eq.(67).
       double precision efcz(nefc)   !< [Input] The COSMO charges
+      double precision efczz(nefc)
       double precision ratm(nat)    !< [Input] The atomic radii
       double precision catm(3,nat)  !< [Input] The atomic coordinates
       double precision zatm(nat)    !< [Input] The nuclear charges
@@ -3164,14 +1680,13 @@ subroutine hnd_cos_energy(nat,nefc,chgscr,efcc,efcs,efcz,efciat,
       double precision zero, one, two
       parameter (zero=0.0d0, one=1.0d0, two=2.0d0)
       double precision pi
-      double precision util_erf
-      external         util_erf
+      double precision derf
 c
       pi    =acos(-1.0d0)
       allefc=zero
       atmefc=zero
       efcefc=zero
-      do jef=1,nefc
+      do jef=1+ga_nodeid(),nefc,ga_nnodes()
          xj=efcc(1,jef)
          yj=efcc(2,jef)
          zj=efcc(3,jef)
@@ -3191,56 +1706,52 @@ subroutine hnd_cos_energy(nat,nefc,chgscr,efcc,efcs,efcz,efciat,
       enddo
 c
       if (do_cosmo_model.eq.DO_COSMO_KS) then
-        do jef=1,nefc
+        do jef=1+ga_nodeid(),nefc,ga_nnodes()
            xj=efcc(1,jef)
            yj=efcc(2,jef)
            zj=efcc(3,jef)
            qj=efcz(  jef)
-           do ief=1,nefc
+           efcefc=efcefc+qj*adiag*qj/sqrt(efcs(jef))
+           do ief=jef+1,nefc
               qi=efcz(  ief)
-              if(ief.eq.jef) then
-                 aii=adiag/sqrt(efcs(ief))
-                 aij=aii
-              else
-                 xi=efcc(1,ief)
-                 yi=efcc(2,ief)
-                 zi=efcc(3,ief)
-                 dij=sqrt((xi-xj)**2+(yi-yj)**2+(zi-zj)**2)
-                 aij=one/dij
-              endif
-              efcefc=efcefc+qi*aij*qj
+              xi=efcc(1,ief)
+              yi=efcc(2,ief)
+              zi=efcc(3,ief)
+              dij=sqrt((xi-xj)**2+(yi-yj)**2+(zi-zj)**2)
+              aij=one/dij
+              efcefc=efcefc+2*qi*aij*qj
            enddo
         enddo
       else if (do_cosmo_model.eq.DO_COSMO_YK) then
-        do jef=1,nefc
+        do jef=1+ga_nodeid(),nefc,ga_nnodes()
            xj=efcc(1,jef)
            yj=efcc(2,jef)
            zj=efcc(3,jef)
            qj=efcz(  jef)
-           zetaj=zeta*sqrt(ptspatm)/(ratm(efciat(jef))*sqrt(2.0d0*pi))
+           zetaj=efczz(jef)
+           efcefc=efcefc+qj*efcs(jef)*qj
 c
-           do ief=1,nefc
-              zetai=zeta*sqrt(ptspatm)
-     &             /(ratm(efciat(ief))*sqrt(2.0d0*pi))
+           do ief=jef+1,nefc
+              zetai=efczz(ief)
               xi=efcc(1,ief)
               yi=efcc(2,ief)
               zi=efcc(3,ief)
               qi=efcz(  ief)
-              if(ief.eq.jef) then
-                 aij=efcs(ief)
+              dij=sqrt((xi-xj)**2+(yi-yj)**2+(zi-zj)**2)
+              zetaij=zetai*zetaj/sqrt(zetai**2+zetaj**2)
+              if (dij.lt.1.0d-8) then
+                aij=2.0d0*zetaij/sqrt(pi)
               else
-                 dij=sqrt((xi-xj)**2+(yi-yj)**2+(zi-zj)**2)
-                 zetaij=zetai*zetaj/sqrt(zetai**2+zetaj**2)
-                 if (dij.lt.1.0d-6) then
-                   aij=2.0d0*zetaij/sqrt(pi)
-                 else
-                   aij=util_erf(zetaij*dij)/dij
-                 endif
+                aij=derf(zetaij*dij)/dij
               endif
-              efcefc=efcefc+qi*aij*qj
+              efcefc=efcefc+2*qi*aij*qj
            enddo
         enddo
       endif
+      call ga_dgop(0,efcefc,1,'+')
+      call ga_dgop(0,allefc,1,'+')
+      call ga_dgop(0,atmefc,1,'+')
+
       efcefc= efcefc/(two*chgscr)
       elcefc= allefc-atmefc
 c
@@ -3251,7 +1762,7 @@ subroutine hnd_cos_energy(nat,nefc,chgscr,efcc,efcs,efcz,efciat,
 C> Compute matrix `A` as needed for the in-memory COSMO
 C> charge fitting.
 C>
-      subroutine hnd_cosmata(nat,nefc,efcc,efcs,efciat,ratm,a)
+      subroutine hnd_cosmata(nat,nefc,efcc,efcs,efczz,efciat,ratm,a)
       implicit none
 #include "cosmoP.fh"
 #include "cosmo_params.fh"
@@ -3259,6 +1770,7 @@ subroutine hnd_cosmata(nat,nefc,efcc,efcs,efciat,ratm,a)
       integer          nefc !< [Input] The number of surface charges
       double precision efcc(3,nefc) !< [Input] The surface charge coords
       double precision efcs(nefc)   !< [Input] The surface areas
+      double precision efczz(nefc)
       integer          efciat(nat)  !< [Input] The atom of a surface 
                                     !< charge
       double precision ratm(nat)    !< [Input] The atom radii
@@ -3270,11 +1782,13 @@ subroutine hnd_cosmata(nat,nefc,efcc,efcs,efciat,ratm,a)
       parameter (one = 1.0d0)
 c
 c
-      double precision util_erf
-      external util_erf
-c
+      double precision derf
+      double precision factor, factor2
+
       double precision pi
       pi = acos(-1.0d0)
+c
+      call dfill(nefc**2,0d0,a,1)
 c
       if (do_cosmo_model.eq.DO_COSMO_KS) then
         do jef=1,nefc
@@ -3295,29 +1809,27 @@ subroutine hnd_cosmata(nat,nefc,efcc,efcs,efciat,ratm,a)
           enddo
         enddo
       else if (do_cosmo_model.eq.DO_COSMO_YK) then
+        factor = zeta*dsqrt(ptspatm/(4d0*pi))
+        factor2 = 2d0/sqrt(pi)
         do jef=1,nefc
-          zetaj=zeta*sqrt(ptspatm)/(ratm(efciat(jef))*sqrt(2.0d0*pi))
+          zetaj=efczz(jef)
           xj=efcc(1,jef)
           yj=efcc(2,jef)
           zj=efcc(3,jef)
-          do ief=1,nefc
-            if(ief.eq.jef) then
-               aii=efcs(ief)
-               a(ief,jef)=aii
+          a(jef,jef)=efcs(jef)
+          do ief=1,jef-1
+            zetai=efczz(ief)
+            zetaij=zetai*zetaj/sqrt(zetai**2+zetaj**2)
+            xi=efcc(1,ief)
+            yi=efcc(2,ief)
+            zi=efcc(3,ief)
+            dij=sqrt((xi-xj)**2+(yi-yj)**2+(zi-zj)**2)
+            if (dij.lt.1.0d-5) then
+              a(ief,jef)=factor2*zetaij*(1d0 - (zetaij*dij)**2/3d0)
             else
-               zetai=zeta*sqrt(ptspatm) /
-     &               (ratm(efciat(ief))*sqrt(2.0d0*pi))
-               zetaij=zetai*zetaj/sqrt(zetai**2+zetaj**2)
-               xi=efcc(1,ief)
-               yi=efcc(2,ief)
-               zi=efcc(3,ief)
-               dij=sqrt((xi-xj)**2+(yi-yj)**2+(zi-zj)**2)
-               if (dij.lt.1.0d-6) then
-                 a(ief,jef)=2.0d0*zetaij*sqrt(1.0d0/pi)
-               else
-                 a(ief,jef)=util_erf(zetaij*dij)/dij
-               endif
+              a(ief,jef)=derf(zetaij*dij)/dij
             endif
+            a(jef,ief) = a(ief,jef)
           enddo
         enddo
       endif
@@ -3331,7 +1843,7 @@ subroutine hnd_cosmata(nat,nefc,efcc,efcs,efciat,ratm,a)
 C> is generated on the fly. For performance reasons the routine is
 C> replicated data parallel.
 C>
-      subroutine hnd_cosaxd(nat,x,ax,nefc,efcc,efcs,efciat,ratm)
+      subroutine hnd_cosaxd(nat,x,ax,nefc,efcc,efcs,efczz,efciat,ratm)
       implicit none
 #include "global.fh"
 #include "msgids.fh"
@@ -3342,6 +1854,7 @@ subroutine hnd_cosaxd(nat,x,ax,nefc,efcc,efcs,efciat,ratm)
       integer          nefc !< [Input] The number of surface charges
       double precision efcc(3,nefc) !< [Input] The surface charge coords
       double precision efcs(nefc)   !< [Input] The surface areas
+      double precision efczz(nefc)
       integer          efciat(nefc) !< [Input] The atom of a surface 
                                     !< charge
       double precision ratm(nat)    !< [Input] The atom radii
@@ -3354,13 +1867,12 @@ subroutine hnd_cosaxd(nat,x,ax,nefc,efcc,efcs,efciat,ratm)
       parameter (zero=0.0d+00, one=1.0d+00)
 c
 c
-      double precision util_erf
-      external util_erf
+      double precision derf
 c
 c     Introduced a trivial replicated data parallelization of this
 c     matrix-vector multiplication
 c
-      double precision r, d
+      double precision r, d, factor, factor2
       integer i, j
       r (i,j)=sqrt((efcc(1,i)-efcc(1,j))**2+
      1             (efcc(2,i)-efcc(2,j))**2+
@@ -3372,42 +1884,31 @@ subroutine hnd_cosaxd(nat,x,ax,nefc,efcc,efcs,efciat,ratm)
 c
       if (do_cosmo_model.eq.DO_COSMO_KS) then
         do i=ga_nodeid()+1,nefc,ga_nnodes()
-          dum=zero
-          do j=1,nefc
-            if (i.eq.j) then
-              aij = d(i)
-            else
-              dij = r(i,j)
-              aij = one/dij
-            endif
-            xj=x(j)
-            dum=dum+aij*xj
+          ax(i) = ax(i) + d(i)*x(i)
+          do j=i+1,nefc
+            aij = one/r(i,j)
+            ax(i) = ax(i) + x(j)*aij
+            ax(j) = ax(j) + x(i)*aij
           enddo
-          ax(i)=dum
         enddo
       else if (do_cosmo_model.eq.DO_COSMO_YK) then
+        factor = zeta*dsqrt(ptspatm/(4d0*pi))
+        factor2 = 2d0/sqrt(pi)
         do i=ga_nodeid()+1,nefc,ga_nnodes()
-          zetai=zeta*sqrt(ptspatm) /
-     &          (ratm(efciat(i))*sqrt(2.0d0*pi))
-          dum=zero
-          do j=1,nefc
-            if(j.eq.i) then
-               aij=efcs(i)
+          zetai = efczz(i)
+          ax(i) = ax(i) + efcs(i)*x(i)
+          do j=i+1,nefc
+            zetaj = efczz(j)
+            zetaij= zeta*zetaj/sqrt(zetai**2+zetaj**2)
+            dij=r(i,j)
+            if (dij.lt.1.0d-5) then
+              aij=factor2*zetaij*(1d0 - (zetaij*dij)**2/3d0)
             else
-               zetaj=zeta*sqrt(ptspatm) /
-     &               (ratm(efciat(j))*sqrt(2.0d0*pi))
-               zetaij=zetai*zetaj/sqrt(zetai**2+zetaj**2)
-               dij=r(i,j)
-               if (dij.lt.1.0d-6) then
-                 aij=2.0d0*zetaij*sqrt(1.0d0/pi)
-               else
-                 aij=util_erf(zetaij*dij)/dij
-               endif
+              aij=derf(zetaij*dij)/dij
             endif
-            xj=x(j)
-            dum=dum+aij*xj
+            ax(i)=ax(i)+aij*x(j)
+            ax(j)=ax(j)+aij*x(i)
           enddo
-          ax(i)=dum
         enddo
       endif
 c
@@ -3423,12 +1924,13 @@ subroutine hnd_cosaxd(nat,x,ax,nefc,efcc,efcs,efciat,ratm)
 C> The matrix `A` is symmetric so we simply call the matrix-vector
 C> product.
 C>
-      subroutine hnd_cosxad(nat,x,xa,nefc,efcc,efcs,efciat,ratm)
+      subroutine hnd_cosxad(nat,x,xa,nefc,efcc,efcs,efczz,efciat,ratm)
       implicit none
       integer          nat  !< [Input] The number of atoms
       integer          nefc !< [Input] The number of surface charges
       double precision efcc(3,nefc) !< [Input] The surface charge coords
       double precision efcs(nefc)   !< [Input] The surface areas
+      double precision efczz(nefc)
       integer          efciat(nefc) !< [Input] The atom of a surface 
                                     !< charge
       double precision ratm(nat)    !< [Input] The atom radii
@@ -3436,7 +1938,7 @@ subroutine hnd_cosxad(nat,x,xa,nefc,efcc,efcs,efciat,ratm)
       double precision xa(nefc)     !< [Output] Vector-matrix product
                                     !< `xA`
 c
-      call hnd_cosaxd(nat,x,xa,nefc,efcc,efcs,efciat,ratm)
+      call hnd_cosaxd(nat,x,xa,nefc,efcc,efcs,efczz,efciat,ratm)
 c
       return
       end
@@ -3461,8 +1963,8 @@ subroutine hnd_cosxad(nat,x,xa,nefc,efcc,efcs,efciat,ratm)
 C>     <a href="https://doi.org/10.1039/P29930000799">
 C>     10.1039/P29930000799</a>.
 C>
-      subroutine hnd_cosequ(nat,b,x,nefc,g,h,xi,xj,efcc,efcs,efciat,
-     &                      ratm)
+      subroutine hnd_cosequ(nat,b,x,nefc,g,h,xi,xj,efcc,efcs,efczz,
+     &                      efciat,ratm)
       implicit none
 c
 c     ----- solve A * x = b , using an iterative procedure       -----
@@ -3479,6 +1981,7 @@ subroutine hnd_cosequ(nat,b,x,nefc,g,h,xi,xj,efcc,efcs,efciat,
       integer          nefc !< [Input] The number of surface charges
       double precision efcc(3,nefc) !< [Input] The surface charge coords
       double precision efcs(nefc)   !< [Input] The surface areas
+      double precision efczz(nefc)
       integer          efciat(nefc) !< [Input] The atom of a surface 
                                     !< charge
       double precision ratm(nat)    !< [Input] The atom radii
@@ -3508,7 +2011,7 @@ subroutine hnd_cosequ(nat,b,x,nefc,g,h,xi,xj,efcc,efcs,efciat,
       eps2=nefc*eps*eps
       irst=0
    10 irst=irst+1
-      call hnd_cosaxd(nat,x,xi,nefc,efcc,efcs,efciat,ratm)
+      call hnd_cosaxd(nat,x,xi,nefc,efcc,efcs,efczz,efciat,ratm)
       rp=zero
       bsq=zero
       do j=1,nefc
@@ -3516,13 +2019,13 @@ subroutine hnd_cosequ(nat,b,x,nefc,g,h,xi,xj,efcc,efcs,efciat,
          xi(j)=xi(j)-b(j)
          rp=rp+xi(j)*xi(j)
       enddo ! j
-      call hnd_cosxad(nat,xi,g,nefc,efcc,efcs,efciat,ratm)
+      call hnd_cosxad(nat,xi,g,nefc,efcc,efcs,efczz,efciat,ratm)
       do j=1,nefc
          g(j)=-g(j)
          h(j)= g(j)
       enddo ! j
       do iter=1,10*nefc
-         call hnd_cosaxd(nat,h,xi,nefc,efcc,efcs,efciat,ratm)
+         call hnd_cosaxd(nat,h,xi,nefc,efcc,efcs,efczz,efciat,ratm)
          anum=zero
          aden=zero
          do j=1,nefc
@@ -3538,7 +2041,7 @@ subroutine hnd_cosequ(nat,b,x,nefc,g,h,xi,xj,efcc,efcs,efciat,
             xi(j)=x(j)
             x(j)=x(j)+anum*h(j)
          enddo ! j
-         call hnd_cosaxd(nat,x,xj,nefc,efcc,efcs,efciat,ratm)
+         call hnd_cosaxd(nat,x,xj,nefc,efcc,efcs,efczz,efciat,ratm)
          rsq=zero
          do j=1,nefc
             xj(j)=xj(j)-b(j)
@@ -3559,7 +2062,7 @@ subroutine hnd_cosequ(nat,b,x,nefc,g,h,xi,xj,efcc,efcs,efciat,
             go to 10
          endif
          rp=rsq
-         call hnd_cosxad(nat,xj,xi,nefc,efcc,efcs,efciat,ratm)
+         call hnd_cosxad(nat,xj,xi,nefc,efcc,efcs,efczz,efciat,ratm)
          gg=zero
          dgg=zero
          do j=1,nefc
@@ -3586,25 +2089,66 @@ subroutine hnd_cosequ(nat,b,x,nefc,g,h,xi,xj,efcc,efcs,efciat,
 C> overwritten with the answer \f$x\f$.
 C>
       subroutine hnd_linequ(a,lda,b,n,ib,t,ierr,nodcmp)
+#ifdef USE_OPENMP
+      use omp_lib
+#endif
       implicit none
+#include "errquit.fh"
+#include "mafdecls.fh"
+#include "global.fh"
       integer lda !< [Input] The leading dimension of \f$A\f$
       integer n   !< [Input] The dimension of matrix \f$A\f$
       double precision a(lda,n) !< [In/Output] On input the matrix
       !< \f$A\f$; On output the matrix has been destroyed
-      double precision b(n) !< [In/Output] On input the right-hand-side 
+      double precision b(n,*) !< [In/Output] On input the right-hand-side 
       !< \f$b\f$; on output the solution \f$x\f$
       double precision t(n)
       integer ib(n)
       integer ierr !< [Output] Error code
-      integer nodcmp !< [Input] Flag, if \f$\mathrm{nodcmp}\ne 1\f$
-      !< then skip the LU decomposition
+      integer nodcmp !< [Input] Flag, if \f$\mathrm{nodcmp}\le 1\f$
+      !< then skip the decomposition
       integer j !< Counter
+      integer lwork, iwork, kwork
+      double precision t0
+      integer iMaxThreads
+
+#ifdef USE_OPENMP
+      iMaxThreads = omp_get_max_threads()
+      call util_blas_set_num_threads(iMaxThreads)
+#endif
 c
 c     ----- solve a * x = b , with x returned in b -----
 c
       ierr = 0
-      call dgesv(n, 1, a, lda, ib, b, n, ierr)
+
+      ! Save diagonal in case dposv fails
+      do j=1,n
+        t(j) = a(j,j)
+      enddo
+
+      call dposv('u', n, 2, a, lda, b, n, ierr)
+
+      if (ierr.ne.0) then
+
+        lwork = 64*n
+        if (.not.ma_push_get(mt_dbl,lwork,"dsysv work",iwork,kwork))
+     $  call errquit("hnd_linequ: could not allocate work",lwork,MA_ERR)
+
+        ! Restore diagonal
+        do j=1,n
+          a(j,j) = t(j)
+        enddo
+
+        call dsysv('l',n,2,a,lda,ib,b,n,dbl_mb(kwork),lwork,ierr)
+
+        if (.not.ma_chop_stack(iwork))
+     $    call errquit("hnd_linequ: could not chop stack",0,MA_ERR)   
+
+      endif
 c
+#ifdef USE_OPENMP
+      call util_blas_set_num_threads(1)
+#endif
       return
       end
 C>
@@ -3668,6 +2212,109 @@ double precision function cosdff(r)
 c
       return
       end
+
+      subroutine hnd_cg(nat,b,x,nefc,y,r,p,ap,efcc,efcs,efczz,efciat,
+     $                  ratm)
+#ifdef USE_OPENMP
+      use omp_lib
+#endif
+      implicit none
+#include "cosmoP.fh"
+#include "cosmo_params.fh"
+#include "stdio.fh"
+#include "global.fh"
+      logical     dbug
+      integer          nat  !< [Input] The number of atoms
+      integer          nefc !< [Input] The number of surface charges
+      double precision efcc(3,nefc) !< [Input] The surface charge coords
+      double precision efcs(nefc)   !< [Input] The surface areas
+      double precision efczz(nefc)
+      integer          efciat(nefc) !< [Input] The atom of a surface 
+                                    !< charge
+      double precision ratm(nat)    !< [Input] The atom radii
+      double precision b(nefc)      !< [Input] The RHS of Ax=b
+      double precision x(nefc)      !< [Output] The solution of Ax=b
+c
+      double precision y(nefc) !< [Scratch]
+      double precision ap(nefc) !< [Scratch]
+      double precision p(nefc) !< [Scratch]
+      double precision r(nefc) !< [Scratch]
+
+      double precision rtol2, rsqnew, alpha, beta
+      double precision xnorm, facold, facnew
+c
+      integer iter, maxiter
+c
+      data rtol2   / 1d-13 /
+      data maxiter / 100 /
+      integer iMaxThreads, i
+
+#ifdef USE_OPENMP
+      iMaxThreads = omp_get_max_threads()
+      call util_blas_set_num_threads(iMaxThreads)
+#endif
+
+      iter = 0
+
+      xnorm = dot_product(x,x)
+      if (xnorm.eq.0d0) then
+        r(:) = b(:)
+      else
+        call hnd_cosaxd(nat,x,r,nefc,efcc,efcs,efczz,efciat,ratm)
+        r(:) = b(:) - r(:)
+      endif
+
+      rsqnew = dot_product(r,r)
+      if (rsqnew.lt.rtol2) return
+
+
+      if (do_cosmo_model.eq.DO_COSMO_YK) then
+        p(:) = r(:)/efcs(:)
+      elseif (do_cosmo_model.eq.DO_COSMO_KS) then
+        p(:) = dsqrt(efcs(:))*r(:)/adiag
+      endif
+
+      facnew = dot_product(r,p)
+
+      do while(iter.le.nefc)
+
+        iter = iter + 1
+        call hnd_cosaxd(nat,p,ap,nefc,efcc,efcs,efczz,efciat,ratm)
+
+        alpha = facnew/dot_product(p,ap)
+        call daxpy(nefc,alpha,p,1,x,1)
+        call daxpy(nefc,-alpha,ap,1,r,1)
+
+        rsqnew = dot_product(r,r)
+        if (rsqnew.lt.rtol2) goto 2000
+
+        if (do_cosmo_model.eq.DO_COSMO_YK) then
+          y(:) = r(:)/efcs(:)
+        elseif (do_cosmo_model.eq.DO_COSMO_KS) then
+          y(:) = dsqrt(efcs(:))*r(:)/adiag
+        endif
+
+        facold = facnew
+        facnew = dot_product(r,y)
+        beta = facnew/facold
+
+        p(:) = y(:) + beta*p(:)
+
+      enddo
+
+      if (ga_nodeid().eq.0) then
+        write(luout,1000) dsqrt(rsqnew)
+      endif
+ 1000 format(2x,"Warning! hnd_cg residual: ",G8.3)
+
+ 2000 continue
+
+#ifdef USE_OPENMP
+      call util_blas_set_num_threads(1)
+#endif
+      return
+      end
+
 C>
 C> @}
 c $Id$
diff --git a/src/stepper/stpr_partit.F b/src/stepper/stpr_partit.F
index 565d017823f..5016add280a 100644
--- a/src/stepper/stpr_partit.F
+++ b/src/stepper/stpr_partit.F
@@ -448,6 +448,7 @@ SUBROUTINE stpr_partit(rtdb,
 C    Determine all eigenvectors of internal hessian.
 C
       call dfill(NAT3SQ,0.0d00,VECSQ,1)
+#if 0
       DO 330 N = 1, NINTER
         DO 340 ICART = 1,NAT3
           VECSQ(ICART,N) = 0.0D0
@@ -457,6 +458,12 @@ SUBROUTINE stpr_partit(rtdb,
   350     CONTINUE
   340   CONTINUE
   330 CONTINUE
+#else
+      call dgemm('n','n',nat3,ninter,ninter,
+     a     1d0,VC(1,nexter+1),nat3,
+     b     SCRSQ,nat3,
+     c     1d0,vecsq,nat3)
+#endif
 C
 C     Write out the eigenvectors.
 C
diff --git a/src/tce/ccc.py b/src/tce/ccc.py
index ff0bf3e03b7..90a1f6e8cad 100644
--- a/src/tce/ccc.py
+++ b/src/tce/ccc.py
@@ -1,10 +1,13 @@
 # Ground-state coupled-cluster ansatz generator for OCE
 # (c) All rights reserved by Battelle & Pacific Northwest Nat'l Lab (2002)
 
-from Tkinter import *
-import tkMessageBox
-import tkSimpleDialog
-import tkFileDialog
+from tkinter import *
+import tkinter.messagebox
+import tkinter.simpledialog
+import tkinter.filedialog
+#import tkMessageBox
+#import tkSimpleDialog
+#import tkFileDialog
 
 import string
 import copy
@@ -148,7 +151,7 @@ def __init__(self,master):
 
    def read_oceinput(self):
       
-      filename = tkFileDialog.askopenfilename()
+      filename = tkinter.filedialog.askopenfilename()
       if (filename != ""):
          self.oce_result = oce.readfromfile(filename)
          self.listbox.delete(0,END)
@@ -163,7 +166,7 @@ def read_oceinput(self):
 
    def read_tceinput(self):
       
-      filename = tkFileDialog.askopenfilename()
+      filename = tkinter.filedialog.askopenfilename()
       if (filename != ""):
          self.tce_result = tce.readfromfile(filename)
          self.listbox.delete(0,END)
@@ -180,10 +183,10 @@ def exit(self):
       sys.exit()
 
    def about(self):
-      tkMessageBox.showinfo("About", "Tensor Contraction Engine, Version 1.0\nCopyright (c) 2003, Battelle & Pacific Northwest National Laboratory\n")
+      tkinter.messagebox.showinfo("About", "Tensor Contraction Engine, Version 1.0\nCopyright (c) 2003, Battelle & Pacific Northwest National Laboratory\n")
 
    def references(self):
-      tkMessageBox.showinfo("References", "S. Hirata, J. Phys. Chem. A 107, 9887-9897 (2003).\n")
+      tkinter.messagebox.showinfo("References", "S. Hirata, J. Phys. Chem. A 107, 9887-9897 (2003).\n")
 
    def go(self):
 
@@ -194,7 +197,7 @@ def go(self):
          if (self.h2.get() != 0):
             horders.append(self.h2.get())
          if (not horders):
-	    horders.append(0)
+            horders.append(0)
          torders = [0]
          if (self.t1.get() != 0):
             torders.append(self.t1.get())
@@ -331,7 +334,7 @@ def newtensor(type,indexes):
                               # right projection
          #
          # 6/18/03 we promoted right projection logic here, just to reserve
-         #         the same consequtive sets of indexes for the externals.
+         #         the same consecutive sets of indexes for the externals.
          #         If externals have different indexes, the factorization will
          #         break.  The actual insertion of right projection occurs later.
          #
@@ -427,7 +430,7 @@ def newtensor(type,indexes):
                                  curly = [g1+"+",g2+"+",g4,g3]
                                  operator.append(curly)
                               elif (hamiltonian != 0):
-                                 raise RuntimeError, "unsupported operator rank"
+                                 raise RuntimeError("unsupported operator rank")
                               list = []
                               if (t1 > 0):
                                  list.append(t1)
@@ -550,7 +553,7 @@ def newtensor(type,indexes):
                                  for index in curly:
                                     ansatz = string.join([ansatz,index])
                                  ansatz = string.join([ansatz,"}"])
-                              print ansatz
+                              print (ansatz)
                               listofansatz.append(ansatz)
          
          self.oce_result = oce.ListOperatorSequences()
@@ -633,25 +636,25 @@ def newtensor(type,indexes):
          self.listbox.pack(fill=X)
          newlen = len(self.oce_result.show())
          self.status.config(text = repr(newlen)+" multiple tensor contractions ("+repr(originallen-newlen)+" diagrams merged)")
-         if tkMessageBox.askyesno("TCE", "Relabel operators?\n"):
-            oldname = tkSimpleDialog.askstring("TCE", "Old label for operator?\n")
-            newname = tkSimpleDialog.askstring("TCE", "New label for operator?\n")
+         if tkinter.messagebox.askyesno("TCE", "Relabel operators?\n"):
+            oldname = tkinter.simpledialog.askstring("TCE", "Old label for operator?\n")
+            newname = tkinter.simpledialog.askstring("TCE", "New label for operator?\n")
             while (oldname and newname):
                self.oce_result.relabelamplitudes(oldname,newname)
                self.listbox.delete(0,END)
                for line in self.oce_result.show():
                   self.listbox.insert(END,line)
                self.listbox.pack(fill=X)
-               oldname = tkSimpleDialog.askstring("TCE", "Old label for operator?\n")
-               newname = tkSimpleDialog.askstring("TCE", "New label for operator?\n")
+               oldname = tkinter.simpledialog.askstring("TCE", "Old label for operator?\n")
+               newname = tkinter.simpledialog.askstring("TCE", "New label for operator?\n")
          self.status.update_idletasks()
          self.progress = 5
          self.buttonOK = Button(self.frame, text = "Save Working Equations...", command = self.go, width = 100).grid(row=8,columnspan=6)
          return
 
       if (self.progress == 5):
-         if tkMessageBox.askyesno("TCE", "Save working equations?\n"):
-            filename = tkFileDialog.asksaveasfilename()
+         if tkinter.messagebox.askyesno("TCE", "Save working equations?\n"):
+            filename = tkinter.filedialog.asksaveasfilename()
             if (filename != ""):
                self.oce_result.writetofile(filename)
                self.status.config(text = "Working equation saved")
@@ -842,8 +845,8 @@ def newtensor(type,indexes):
                general = "'" + type + "' "
          if (general):
             message = message + general + "are general tensors\n"
-         if tkMessageBox.askyesno("TCE", message):
-            subroutinename = tkSimpleDialog.askstring("TCE", "Stub Name of Fortran77 code?\n")
+         if tkinter.messagebox.askyesno("TCE", message):
+            subroutinename = tkinter.simpledialog.askstring("TCE", "Stub Name of Fortran77 code?\n")
             if (subroutinename):
                self.tce_result = self.tce_result.fortran77(subroutinename)
                self.listbox.delete(0,END)
@@ -859,19 +862,19 @@ def newtensor(type,indexes):
             deexcitationlist = []
             intermediatelist = []
             generallist = []
-            dialogresult = tkSimpleDialog.askstring("TCE","Excitation Tensors",initialvalue=excitationold)
+            dialogresult = tkinter.simpledialog.askstring("TCE","Excitation Tensors",initialvalue=excitationold)
             if (dialogresult):
                excitationlist = string.split(dialogresult)
-            dialogresult = tkSimpleDialog.askstring("TCE","Deexcitation Tensors",initialvalue=deexcitationold)
+            dialogresult = tkinter.simpledialog.askstring("TCE","Deexcitation Tensors",initialvalue=deexcitationold)
             if (dialogresult):
                deexcitationlist = string.split(dialogresult)
-            dialogresult = tkSimpleDialog.askstring("TCE","Intermediate Tensors",initialvalue=intermediateold)
+            dialogresult = tkinter.simpledialog.askstring("TCE","Intermediate Tensors",initialvalue=intermediateold)
             if (dialogresult):
                intermediatelist = string.split(dialogresult)
-            dialogresult = tkSimpleDialog.askstring("TCE","General Tensors",initialvalue=generalold)
+            dialogresult = tkinter.simpledialog.askstring("TCE","General Tensors",initialvalue=generalold)
             if (dialogresult):
                generallist = string.split(dialogresult)
-            subroutinename = tkSimpleDialog.askstring("TCE", "Stub Name of Fortran77 code?\n")
+            subroutinename = tkinter.simpledialog.askstring("TCE", "Stub Name of Fortran77 code?\n")
             if (subroutinename):
                self.tce_result = self.tce_result.fortran77(subroutinename,excitationlist,deexcitationlist,intermediatelist,generallist)
                self.listbox.delete(0,END)
@@ -885,8 +888,8 @@ def newtensor(type,indexes):
          return
 
       if (self.progress == 9):
-         if tkMessageBox.askyesno("TCE", "Save Fortran77 code?\n"):
-            filename = tkFileDialog.asksaveasfilename()
+         if tkinter.messagebox.askyesno("TCE", "Save Fortran77 code?\n"):
+            filename = tkinter.filedialog.asksaveasfilename()
             if (filename != ""):
                self.tce_result.writetofile(filename)
          self.status.config(text = "")
@@ -899,11 +902,11 @@ def newtensor(type,indexes):
    def skip(self):
    
       if (self.progress == 0):
-         tkMessageBox.showwarning("TCE", "Unable to skip")
+         tkinter.messagebox.showwarning("TCE", "Unable to skip")
          return
 
       if (self.progress == 1):
-         tkMessageBox.showwarning("TCE", "Unable to skip")
+         tkinter.messagebox.showwarning("TCE", "Unable to skip")
          return
 
       if (self.progress == 2):
@@ -917,7 +920,7 @@ def skip(self):
          return
 
       if (self.progress == 4):
-         tkMessageBox.showwarning("TCE", "Unable to skip")
+         tkinter.messagebox.showwarning("TCE", "Unable to skip")
          return
 
       if (self.progress == 5):
@@ -926,7 +929,7 @@ def skip(self):
          return
             
       if (self.progress == 6):
-         tkMessageBox.showwarning("TCE", "Unable to skip")
+         tkinter.messagebox.showwarning("TCE", "Unable to skip")
          return
          
       if (self.progress == 7):
@@ -935,7 +938,7 @@ def skip(self):
          return
 
       if (self.progress == 8):
-         tkMessageBox.showwarning("TCE", "Unable to skip")
+         tkinter.messagebox.showwarning("TCE", "Unable to skip")
          return
 
       if (self.progress == 9):
diff --git a/src/tce/ccsd_t/ccsd_t.F b/src/tce/ccsd_t/ccsd_t.F
index 713e96b33a0..e05af214305 100644
--- a/src/tce/ccsd_t/ccsd_t.F
+++ b/src/tce/ccsd_t/ccsd_t.F
@@ -1,3 +1,5 @@
+c     Modifications (c) 2021 Advanced Micro Devices, Inc. All Rights Reserved.
+
 C #ifndef OFFLOAD_DEBUG_DATA
 C #define OFFLOAD_DEBUG_DATA
 C #endif
@@ -6,6 +8,12 @@
 #define TEAMS_DISTRIBUTE teams distribute
 #else
 #define TEAMS_DISTRIBUTE
+#endif
+
+#ifdef USE_OMP_SCHEDULE_STATIC_1
+#define OMP_SCHEDULE schedule(static,1)
+#else
+#define OMP_SCHEDULE
 #endif
 
       SUBROUTINE ccsd_t(d_t1,k_t1_offset,d_t2,k_t2_offset,
@@ -111,11 +119,11 @@ SUBROUTINE ccsd_t(d_t1,k_t1_offset,d_t2,k_t2_offset,
         call errquit('ccsd_t: MA error dbl',0,MA_ERR)
       endif
 #if USE_OPENMP
-#if OPENMP_OFFLOAD
+#if USE_OFFLOAD
       if (offload_enabled()) then
 !$omp target enter data
-!$omp&map(alloc:f_singles(1:size))
-!$omp&map(alloc:f_doubles(1:size))
+!$omp&map(alloc:f_singles)
+!$omp&map(alloc:f_doubles)
 #ifdef OFFLOAD_DEBUG_DATA
         write (*,*) ga_nodeid(), 'alloc f_singles', size, 'elements'
         write (*,*) ga_nodeid(), 'alloc f_doubles', size, 'elements'
@@ -248,11 +256,11 @@ SUBROUTINE ccsd_t(d_t1,k_t1_offset,d_t2,k_t2_offset,
      1     call errquit('ordering',3,MA_ERR)
 #ifdef USE_F90_ALLOCATABLE
 #if USE_OPENMP
-#if OPENMP_OFFLOAD
+#if USE_OFFLOAD
       if (offload_enabled()) then
 !$omp target exit data
-!$omp&map(release:f_singles(1:size))
-!$omp&map(release:f_doubles(1:size))
+!$omp&map(release:f_singles)
+!$omp&map(release:f_doubles)
 #ifdef OFFLOAD_DEBUG_DATA
         write (*,*) ga_nodeid(), 'release f_singles', size, 'elements'
         write (*,*) ga_nodeid(), 'release f_doubles', size, 'elements'
@@ -313,8 +321,8 @@ subroutine ccsd_t_esum(a_singles, a_doubles, restricted,
       double precision energy1,energy2
       external offload_enabled
       logical offload_enabled
+#ifdef USE_OPENMP
 #ifdef USE_OFFLOAD
-#ifdef OPENMP_OFFLOAD
       if(offload_enabled()) then
          call offl_ccsd_t_dot(a_singles,a_doubles,restricted,
      &        h1b,h2b,h3b,p4b,p5b,p6b,
@@ -329,8 +337,8 @@ subroutine ccsd_t_esum(a_singles, a_doubles, restricted,
      &        o_h1,o_h2,o_h3,o_p4,o_p5,o_p6,
      &        r_h1,r_h2,r_h3,r_p4,r_p5,r_p6,
      &        energy1,energy2)
+#ifdef USE_OPENMP
 #ifdef USE_OFFLOAD
-#ifdef OPENMP_OFFLOAD
          endif
 #endif
 #endif
@@ -392,7 +400,7 @@ subroutine ccsd_t_loop(k,energy1,energy2,
      &     * range_h1 * range_h2 * range_h3
 c zeroing ---
 #if USE_OPENMP
-#if OPENMP_OFFLOAD
+#if USE_OFFLOAD
       if (offload_enabled()) then
         call offl_zero(a_singles, size)
         call offl_zero(a_doubles, size)
@@ -402,7 +410,7 @@ subroutine ccsd_t_loop(k,energy1,energy2,
         call dcopy(size, 0.0d0, 0, a_singles, 1)
         call dcopy(size, 0.0d0, 0, a_doubles, 1)
 #if USE_OPENMP
-#if OPENMP_OFFLOAD
+#if USE_OFFLOAD
       endif
 #endif
 #endif
@@ -437,14 +445,14 @@ subroutine ccsd_t_loop(k,energy1,energy2,
       end
 
 #ifdef USE_OPENMP
-#ifdef OPENMP_OFFLOAD
+#ifdef USE_OFFLOAD
       subroutine offl_zero(array, size)
       implicit none
       double precision array(size)
       integer size
       integer ii
 !$omp target
-!$omp TEAMS_DISTRIBUTE parallel do
+!$omp TEAMS_DISTRIBUTE parallel do OMP_SCHEDULE
       do ii=1,size
          array(ii)=0d0
       enddo
diff --git a/src/tce/ccsd_t/ccsd_t_dot.F b/src/tce/ccsd_t/ccsd_t_dot.F
index ac65bc2b546..ef22eab9ecc 100644
--- a/src/tce/ccsd_t/ccsd_t_dot.F
+++ b/src/tce/ccsd_t/ccsd_t_dot.F
@@ -1,11 +1,19 @@
 C$Id$
 
+c     Modifications (c) 2021 Advanced Micro Devices, Inc. All Rights Reserved.
+
 #ifdef USE_OMP_TEAMS_DISTRIBUTE
 #define TEAMS_DISTRIBUTE teams distribute
 #else
 #define TEAMS_DISTRIBUTE
 #endif
 
+#ifdef USE_OMP_SCHEDULE_STATIC_1
+#define OMP_SCHEDULE schedule(static,1)
+#else
+#define OMP_SCHEDULE
+#endif
+
 #ifdef OFFLOAD_CODE
       subroutine offl_ccsd_t_dot(
 #else
@@ -24,10 +32,10 @@ subroutine ccsd_t_dot(
 C
       implicit none
       integer h1b, h2b, h3b, p4b, p5b, p6b
-      double precision o_h1(*),o_h2(*),o_h3(*)
-      double precision o_p4(*),o_p5(*),o_p6(*)
       integer r_h1,r_h2,r_h3
       integer r_p4,r_p5,r_p6
+      double precision o_h1(r_h1),o_h2(r_h2),o_h3(r_h3)
+      double precision o_p4(r_p4),o_p5(r_p5),o_p6(r_p6)
       double precision a_singles(r_h3,r_h2,r_h1,r_p6,r_p5,r_p4)
       double precision a_doubles(r_h3,r_h2,r_h1,r_p6,r_p5,r_p4)
       logical restricted
@@ -57,13 +65,16 @@ subroutine ccsd_t_dot(
         factor = factor / 2.0d0
       endif
 #ifdef OFFLOAD_CODE
-!$omp target map(tofrom:o_p4(1:r_p4)) map(tofrom:o_p5(1:r_p5))
-!$omp& map(tofrom:o_p6(1:r_p6)) map(tofrom:o_h1(1:r_h1))
-!$omp& map(tofrom:o_h2(1:r_h2)) map(tofrom:o_h3(1:r_h3))
+#ifdef VERY_VERBOSE
+      write (*,'(A)') "X"
+#endif
+!$omp target map(tofrom:o_p4) map(tofrom:o_p5)
+!$omp& map(tofrom:o_p6) map(tofrom:o_h1)
+!$omp& map(tofrom:o_h2) map(tofrom:o_h3)
 !$omp& map(tofrom:energy1) map(tofrom:energy2)
 c
-!$omp TEAMS_DISTRIBUTE parallel do collapse(3)
-!$omp& schedule(static)
+!$omp TEAMS_DISTRIBUTE parallel do
+!$omp& collapse(3) OMP_SCHEDULE
 !$omp& default(shared)
 !$omp& private(p4,p5,p6,h1,h2,h3,sing,doub,denom)
 !$omp& private(d_p4,d_p5,d_p6,d_h1,d_h2,d_h3)
diff --git a/src/tce/ccsd_t/ccsd_t_doubles_gpu.F b/src/tce/ccsd_t/ccsd_t_doubles_gpu.F
old mode 100755
new mode 100644
diff --git a/src/tce/ccsd_t/ccsd_t_transpose.F b/src/tce/ccsd_t/ccsd_t_transpose.F
index b800b7cd849..5e878127af7 100644
--- a/src/tce/ccsd_t/ccsd_t_transpose.F
+++ b/src/tce/ccsd_t/ccsd_t_transpose.F
@@ -1,3 +1,17 @@
+c     Modifications (c) 2021 Advanced Micro Devices, Inc. All Rights Reserved.
+
+#ifdef USE_OMP_TEAMS_DISTRIBUTE
+#define TEAMS_DISTRIBUTE teams distribute
+#else
+#define TEAMS_DISTRIBUTE
+#endif
+
+#ifdef USE_OMP_SCHEDULE_STATIC_1
+#define OMP_SCHEDULE schedule(static,1)
+#else
+#define OMP_SCHEDULE
+#endif
+
 #ifdef OFFLOAD_CODE
       subroutine offl_ccsd_t_transpt2(
 #else
@@ -18,9 +32,15 @@ subroutine ccsd_t_transpt2(
 c
 #define CHUNK 16
 #ifdef OFFLOAD_CODE
-!$omp target map(to:t2sub)
+#ifdef VERY_VERBOSE
+      write (*,'(A)') '_'
 #endif
+!$omp target map(to:t2sub) map(from:scratch)
+!$omp TEAMS_DISTRIBUTE parallel do private(h7,p4,pp5,hh1,p5,h1)
+!$omp&collapse(2) OMP_SCHEDULE
+#else
 !$omp parallel do private(h7,p4,pp5,hh1,p5,h1) collapse(2)
+#endif
       do h7=1,h7d
          do p4=1,p4d
             do pp5=1,p5d,CHUNK
@@ -63,9 +83,15 @@ subroutine ccsd_t_transpt2_7124(
 c
 #define CHUNK 16
 #ifdef OFFLOAD_CODE
-!$omp target map(to:t2sub)
+#ifdef VERY_VERBOSE
+      write (*,'(A)') 'z'
 #endif
+!$omp target map(to:t2sub) map(from:scratch)
+!$omp TEAMS_DISTRIBUTE parallel do private(p4,h1,hh2,pp7,h2,p7)
+!$omp&collapse(2) OMP_SCHEDULE
+#else
 !$omp parallel do private(p4,h1,hh2,pp7,h2,p7) collapse(2)
+#endif
       do p4=1,p4d
          do h1=1,h1d
             do hh2=1,h2d,CHUNK
@@ -107,10 +133,16 @@ subroutine ccsd_t_transpt2_7326(
 !DIR$ ASSUME_ALIGNED scratch: 64
 c
 #ifdef OFFLOAD_CODE
-!$omp target map(to:v2sub)
+#ifdef VERY_VERBOSE
+      write (*,'(A)') 'Z'
 #endif
-#define CHUNK 16
+!$omp target map(to:v2sub) map(from:scratch)
+!$omp TEAMS_DISTRIBUTE parallel do private(p6,h2,hh3,hh7,h3,h7)
+!$omp&collapse(2) OMP_SCHEDULE
+#else
 !$omp parallel do private(p6,h2,hh3,hh7,h3,h7) collapse(2)
+#endif
+#define CHUNK 16
       do p6=1,p6d
          do h2=1,h2d
             do hh3=1,h3d,CHUNK
diff --git a/src/tce/ccsd_t/offl_ccsd_t_doubles_l.F b/src/tce/ccsd_t/offl_ccsd_t_doubles_l.F
index 4a719b5f965..6f7011962f3 100644
--- a/src/tce/ccsd_t/offl_ccsd_t_doubles_l.F
+++ b/src/tce/ccsd_t/offl_ccsd_t_doubles_l.F
@@ -1,5 +1,7 @@
 C$Id$
 
+c     Modifications (c) 2021 Advanced Micro Devices, Inc. All Rights Reserved.
+
 C #ifndef VERY_VERBOSE
 C #define VERY_VERBOSE   1
 C #endif
@@ -14,6 +16,12 @@
 #define TEAMS_DISTRIBUTE
 #endif
 
+#ifdef USE_OMP_SCHEDULE_STATIC_1
+#define OMP_SCHEDULE schedule(static,1)
+#else
+#define OMP_SCHEDULE
+#endif
+
 #ifdef DEBUG_TRIPLESX
 #ifndef OFFLOAD_CODE
       subroutine debug_triplesx_d(triplesx, l_triplesx)
@@ -26,7 +34,7 @@ subroutine debug_triplesx_d(triplesx, l_triplesx)
       double precision res
       res = 0d0
       if (offload_enabled()) then
-!$omp target teams distribute parallel do map(tofrom:res)
+!$omp target TEAMS_DISTRIBUTE parallel do map(tofrom:res)
         do it=1,l_triplesx
           res = res + triplesx(it)
         enddo
@@ -41,6 +49,23 @@ subroutine debug_triplesx_d(triplesx, l_triplesx)
 #endif
 #endif
 
+#ifdef OFFLOAD_CODE
+#ifdef AOMP_MAPPING_FIXED
+c     the mapping functions won't be needed
+#else
+      subroutine offl_dbl_map(array, sz)
+        double precision array(sz)
+        integer sz
+!$omp target enter data map(to:array)
+      end subroutine
+      subroutine offl_dbl_unmap(array, sz)
+        double precision array(sz)
+        integer sz
+!$omp target exit data map(from:array)
+      end subroutine
+#endif
+#endif
+
 #ifdef OFFLOAD_CODE
       SUBROUTINE offl0_ccsd_t_doubles_l_12(d_a,k_a_offset,
 #else
@@ -234,8 +259,10 @@ SUBROUTINE ccsd_t_doubles_l_12(d_a,k_a_offset,
       enddo
 c
 #ifdef OFFLOAD_CODE
-#if OPENMP_OFFLOAD
+#ifdef AOMP_MAPPING_FIXED
 !$omp target data map(alloc:scratch(1:l_t2sub))
+#else
+      call offl_dbl_map(scratch, l_t2sub)
 #endif
 #endif
       do ia6=1,9
@@ -303,7 +330,12 @@ SUBROUTINE ccsd_t_doubles_l_12(d_a,k_a_offset,
       write (*,'(A)',advance="no") '+'
 #endif
 #ifdef OFFLOAD_CODE
+#if AOMP_MAPPING_FIXED
 !$omp target data map(to:t2sub(1:l_t2sub)) map(to:v2sub(1:l_v2sub))
+#else
+      call offl_dbl_map(t2sub, l_t2sub)
+      call offl_dbl_map(v2sub, l_v2sub)
+#endif
 #endif
       IF ((t_p4b .eq. p4b) .and. (t_p5b .eq. p5b) .and. (t_p6b .eq. p6b)
      & .and. (t_h1b .eq. h1b) .and. (t_h2b .eq. h2b) .and. (t_h3b .eq. h
@@ -459,7 +491,13 @@ SUBROUTINE ccsd_t_doubles_l_12(d_a,k_a_offset,
 c     ,        fdist_sdkrnl19,fdist_sdcomp19)
       END IF
 #ifdef OFFLOAD_CODE
+#if AOMP_MAPPING_FIXED
+c     unmap(to:t2sub(1:l_t2sub)) unmap(to:v2sub(1:l_v2sub))
 !$omp end target data
+#else
+      call offl_dbl_unmap(t2sub, l_t2sub)
+      call offl_dbl_unmap(v2sub, l_v2sub)
+#endif
 #endif
       endif
       END DO !h7b loop
@@ -614,7 +652,12 @@ SUBROUTINE ccsd_t_doubles_l_12(d_a,k_a_offset,
       write (*, '(A)', advance="no") '='
 #endif
 #ifdef OFFLOAD_CODE
+#if AOMP_MAPPING_FIXED
 !$omp target data map(to:t2sub(1:l_t2sub)) map(to:v2sub(1:l_v2sub))
+#else
+      call offl_dbl_map(t2sub, l_t2sub)
+      call offl_dbl_map(v2sub, l_v2sub)
+#endif
 #endif
       IF ((t_p4b .eq. p4b) .and. (t_p5b .eq. p5b) .and. (t_p6b .eq. p6b)
      & .and. (t_h1b .eq. h1b) .and. (t_h2b .eq. h2b) .and. (t_h3b .eq. h
@@ -662,7 +705,7 @@ SUBROUTINE ccsd_t_doubles_l_12(d_a,k_a_offset,
      1        k_range_h1b_1,k_range_p6b_1,
      2        k_range_p5b_1,k_range_p4b_1,
      3        k_range_p7b_1,
-     4        triplesx,t2sub,v2sub,scratch,
+     4        triplesx,t2sub,v2sub,
      D        deltat_mic)
 c         call tce_sdtime(t0,deltat_mic,
 c     ,        fdist_sdkrnl23,fdist_sdcomp23)
@@ -771,7 +814,13 @@ SUBROUTINE ccsd_t_doubles_l_12(d_a,k_a_offset,
 c     ,        fdist_sdkrnl29,fdist_sdcomp29)
       END IF
 #ifdef OFFLOAD_CODE
+#ifdef AOMP_MAPPING_FIXED
+c     unmap(to:t2sub(1:l_t2sub)) unmap(to:v2sub(1:l_v2sub))
 !$omp end target data
+#else
+      call offl_dbl_unmap(t2sub, l_t2sub)
+      call offl_dbl_unmap(v2sub, l_v2sub)
+#endif
 #endif
       endif
       END DO ! p7b loop
@@ -782,8 +831,11 @@ SUBROUTINE ccsd_t_doubles_l_12(d_a,k_a_offset,
       END IF
       END DO ! ia6 loop
 #ifdef OFFLOAD_CODE
-#ifdef OPENMP_OFFLOAD
+#ifdef AOMP_MAPPING_FIXED
+c     unmap(to:scratch(1:l_t2sub))
 !$omp end target data
+#else
+      call offl_dbl_unmap(scratch, l_t2sub)
 #endif
 #endif
 #ifdef DEBUG_TRIPLESX
@@ -814,7 +866,7 @@ subroutine sdtransp_t_d1_1(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2,h3,h1,h7)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2,h3,h1,h7) collapse(OMPCOLLAPSE)
 #endif
@@ -880,7 +932,7 @@ subroutine sdtransp_t_d1_2(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2,h3,h1,h7)
-!$omp&collapse(4)
+!$omp&collapse(4) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2,h3,h1,h7) collapse(4)
 #endif
@@ -951,7 +1003,7 @@ subroutine sdtransp_t_d1_3(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h3h2,h1,h7)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h3h2,h1,h7) collapse(OMPCOLLAPSE)
 #endif
@@ -1006,7 +1058,7 @@ subroutine sdtransp_t_d1_4(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2,h3,h1,h7)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2,h3,h1,h7) collapse(OMPCOLLAPSE)
 #endif
@@ -1071,7 +1123,7 @@ subroutine sdtransp_t_d1_5(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h3,h2,h1,h7)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h3,h2,h1,h7) collapse(OMPCOLLAPSE)
 #endif
@@ -1143,7 +1195,7 @@ subroutine sdtransp_t_d1_6(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2h3,h1,h7)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2h3,h1,h7) collapse(OMPCOLLAPSE)
 #endif
@@ -1197,7 +1249,7 @@ subroutine sdtransp_t_d1_7(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2,h3,h1,h7)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2,h3,h1,h7) collapse(OMPCOLLAPSE)
 #endif
@@ -1261,7 +1313,7 @@ subroutine sdtransp_t_d1_8(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2,h3,h1,h7)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2,h3,h1,h7) collapse(OMPCOLLAPSE)
 #endif
@@ -1332,7 +1384,7 @@ subroutine sdtransp_t_d1_9(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h3h2,h1,h7)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h3h2,h1,h7) collapse(OMPCOLLAPSE)
 #endif
@@ -1397,7 +1449,7 @@ subroutine sdtransp_t_d2_1(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2,h1,h3,p7)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2,h1,h3,p7) collapse(OMPCOLLAPSE)
 #endif
@@ -1466,7 +1518,7 @@ subroutine sdtransp_t_d2_2(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2h1,h3,p7)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2h1,h3,p7) collapse(OMPCOLLAPSE)
 #endif
@@ -1532,7 +1584,7 @@ subroutine sdtransp_t_d2_3(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p5,p6,p4,h1,h3,h2,p7)
-!$omp&collapse(4)
+!$omp&collapse(4) OMP_SCHEDULE
 #else
 !$omp parallel do private(p5,p6,p4,h1,h3,h2,p7) collapse(4)
 #endif
@@ -1600,7 +1652,7 @@ subroutine sdtransp_t_d2_4(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2,h1,h3,p7)
-!$omp&collapse(4)
+!$omp&collapse(4) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2,h1,h3,p7) collapse(4)
 #endif
@@ -1670,7 +1722,7 @@ subroutine sdtransp_t_d2_5(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2h1,h3,p7)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2h1,h3,p7) collapse(OMPCOLLAPSE)
 #endif
@@ -1736,7 +1788,7 @@ subroutine sdtransp_t_d2_6(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p5,p6,p4,h1,h3,h2,p7)
-!$omp&collapse(4)
+!$omp&collapse(4) OMP_SCHEDULE
 #else
 !$omp parallel do private(p5,p6,p4,h1,h3,h2,p7) collapse(4)
 #endif
@@ -1804,7 +1856,7 @@ subroutine sdtransp_t_d2_7(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p5,p6,p4,h1,h3,h2,p7)
-!$omp&collapse(4)
+!$omp&collapse(4) OMP_SCHEDULE
 #else
 !$omp parallel do private(p5,p6,p4,h1,h3,h2,p7) collapse(4)
 #endif
@@ -1872,7 +1924,7 @@ subroutine sdtransp_t_d2_8(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2h1,h3,p7)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2h1,h3,p7) collapse(OMPCOLLAPSE)
 #endif
@@ -1939,7 +1991,7 @@ subroutine sdtransp_t_d2_9(h3d,h2d,h1d,p6d,p5d,p4d,
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p5,p6,p4,h1,h3,h2,p7)
-!$omp&collapse(4)
+!$omp&collapse(4) OMP_SCHEDULE
 #else
 !$omp parallel do private(p5,p6,p4,h1,h3,h2,p7) collapse(4)
 #endif
diff --git a/src/tce/ccsd_t/offl_ccsd_t_singles_l.F b/src/tce/ccsd_t/offl_ccsd_t_singles_l.F
index 81fce9b0480..cedb0204562 100644
--- a/src/tce/ccsd_t/offl_ccsd_t_singles_l.F
+++ b/src/tce/ccsd_t/offl_ccsd_t_singles_l.F
@@ -1,4 +1,7 @@
 C     $Id$
+
+c     Modifications (c) 2021 Advanced Micro Devices, Inc. All Rights Reserved.
+
       SUBROUTINE offl_ccsd_t_singles_l(a_i0,d_t1,d_v2,
      &k_t1_offset,k_v2_offset,t
      &_h1b,t_h2b,t_h3b,t_p4b,t_p5b,t_p6b,toggle)
@@ -68,7 +71,7 @@ SUBROUTINE offl_ccsd_t_singles_l(a_i0,d_t1,d_v2,
      & ERRQUIT('ccsd_t_singles v2sub',103,MA_ERR)
 #endif
 #ifdef USE_OPENMP
-#ifdef OPENMP_OFFLOAD
+#ifdef USE_OFFLOAD
       if(offload_enabled()) then
          CALL offl_gpu_ccsd_t_singles_l_1(
      D        dbl_mb(d_t1),k_t1_offset,
@@ -92,7 +95,7 @@ SUBROUTINE offl_ccsd_t_singles_l(a_i0,d_t1,d_v2,
      T        dbl_mb(k_v2sub),dbl_mb(k_t1sub),dbl_mb(k_scratch))
 #endif
 #ifdef USE_OPENMP
-#ifdef OPENMP_OFFLOAD
+#ifdef USE_OFFLOAD
       endif
 #endif
 #endif
diff --git a/src/tce/ccsd_t/offl_ccsd_t_singles_l_1.F b/src/tce/ccsd_t/offl_ccsd_t_singles_l_1.F
index 4fe49ee0acd..fde618f304e 100644
--- a/src/tce/ccsd_t/offl_ccsd_t_singles_l_1.F
+++ b/src/tce/ccsd_t/offl_ccsd_t_singles_l_1.F
@@ -1,5 +1,7 @@
 C$Id$
 
+c     Modifications (c) 2021 Advanced Micro Devices, Inc. All Rights Reserved.
+
 C #ifndef VERY_VERBOSE
 C #define VERY_VERBOSE   1
 C #endif
@@ -14,6 +16,12 @@
 #define TEAMS_DISTRIBUTE
 #endif
 
+#ifdef USE_OMP_SCHEDULE_STATIC_1
+#define OMP_SCHEDULE schedule(static,1)
+#else
+#define OMP_SCHEDULE
+#endif
+
 #ifdef DEBUG_TRIPLESX
 #ifndef OFFLOAD_CODE
       subroutine debug_triplesx_s(triplesx, l_triplesx)
@@ -41,6 +49,23 @@ subroutine debug_triplesx_s(triplesx, l_triplesx)
 #endif
 #endif
 
+#ifdef OFFLOAD_CODE
+#ifdef AOMP_MAPPING_FIXED
+c     the mapping functions won't be needed
+#else
+      subroutine offl_sgl_map(array, sz)
+        double precision array(sz)
+        integer sz
+!$omp target enter data map(to:array)
+      end subroutine
+      subroutine offl_sgl_unmap(array, sz)
+        double precision array(sz)
+        integer sz
+!$omp target exit data map(from:array)
+      end subroutine
+#endif
+#endif
+
 #ifdef OFFLOAD_CODE
       SUBROUTINE offl_gpu_ccsd_t_singles_l_1(
 #else
@@ -112,8 +137,6 @@ SUBROUTINE offl_cpu_ccsd_t_singles_l_1(
       integer ia6_in
 cdbg      write(6,*) 'begin singles: sxalloc ',triplesx1_alloced
 cfrom l_triplesx
-C #ifdef OFFLOAD_CODE
-C #ifndef OPENMP_OFFLOAD
       l_triplesx=
      c int_mb(k_range+t_h3b-1)*
      c int_mb(k_range+t_h2b-1)*
@@ -122,8 +145,6 @@ SUBROUTINE offl_cpu_ccsd_t_singles_l_1(
      c int_mb(k_range+t_p5b-1)*
      c int_mb(k_range+t_p4b-1)
       call ccsd_t_v2t1lgth(l_t1sub,l_v2sub)
-C #endif
-C #endif
 
 #ifdef VERY_VERBOSE
       write (*, '(A)', advance="no") '.'
@@ -211,7 +232,11 @@ SUBROUTINE offl_cpu_ccsd_t_singles_l_1(
 c
 cold      do ia6=1,9
 #ifdef OFFLOAD_CODE
+#ifdef AOMP_MAPPING_FIXED
 !$omp target data map(tofrom:scratch(1:l_t1sub))
+#else
+      call offl_sgl_map(scratch, l_t1sub)
+#endif
 #endif
       do ia6_in=1+ga_nodeid(),9+ga_nodeid()
          ia6=mod(ia6_in,9)+1
@@ -280,7 +305,12 @@ SUBROUTINE offl_cpu_ccsd_t_singles_l_1(
 #endif
       end if
 #ifdef OFFLOAD_CODE
+#ifdef AOMP_MAPPING_FIXED
 !$omp target data map(to:t1sub(1:l_t1sub)) map(to:v2sub(1:l_v2sub))
+#else
+      call offl_sgl_map(t1sub, l_t1sub)
+      call offl_sgl_map(v2sub, l_v2sub)
+#endif
 #endif
 cfrom l_triplesx
       k_range_h3b_1 = int_mb(k_range+h3b-1)
@@ -417,7 +447,13 @@ SUBROUTINE offl_cpu_ccsd_t_singles_l_1(
 
       END IF
 #ifdef OFFLOAD_CODE
+#ifdef AOMP_MAPPING_FIXED
+c     umap(to:t1sub(1:l_t1sub)) umap(to:v2sub(1:l_v2sub))
 !$omp end target data
+#else
+      call offl_sgl_unmap(t1sub, l_t1sub)
+      call offl_sgl_unmap(v2sub, l_v2sub)
+#endif
 #endif
 c 
       END IF
@@ -432,7 +468,12 @@ SUBROUTINE offl_cpu_ccsd_t_singles_l_1(
       END IF
       END DO
 #ifdef OFFLOAD_CODE
+#ifdef AOMP_MAPPING_FIXED
+c     unmap(tofrom:scratch(1:l_t1sub))
 !$omp end target data
+#else
+      call offl_sgl_unmap(scratch, l_t1sub)
+#endif
 #endif
 #ifdef DEBUG_TRIPLESX
       call debug_triplesx_s(triplesx, l_triplesx)
@@ -460,7 +501,7 @@ subroutine offl_cpu_sd_t_s1_1(
 #endif
 !$omp target map(to:t1sub) map(to:v2sub)
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h1,h3h2)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h1,h3h2) collapse(OMPCOLLAPSE)
 #endif
@@ -507,7 +548,7 @@ subroutine offl_cpu_sd_t_s1_2(
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2,h3,h1)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2,h3,h1) collapse(OMPCOLLAPSE)
 #endif
@@ -556,7 +597,7 @@ subroutine offl_cpu_sd_t_s1_3(
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h1,h3h2)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h1,h3h2) collapse(OMPCOLLAPSE)
 #endif
@@ -603,7 +644,7 @@ subroutine offl_cpu_sd_t_s1_4(
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h1,h3h2)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h1,h3h2) collapse(OMPCOLLAPSE)
 #endif
@@ -650,7 +691,7 @@ subroutine offl_cpu_sd_t_s1_5(
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2,h3,h1)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2,h3,h1) collapse(OMPCOLLAPSE)
 #endif
@@ -699,7 +740,7 @@ subroutine offl_cpu_sd_t_s1_6(
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h1,h3h2)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h1,h3h2) collapse(OMPCOLLAPSE)
 #endif
@@ -746,7 +787,7 @@ subroutine offl_cpu_sd_t_s1_7(
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h1,h3h2)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h1,h3h2) collapse(OMPCOLLAPSE)
 #endif
@@ -793,7 +834,7 @@ subroutine offl_cpu_sd_t_s1_8(
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h2,h3,h1)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h2,h3,h1) collapse(OMPCOLLAPSE)
 #endif
@@ -842,7 +883,7 @@ subroutine offl_cpu_sd_t_s1_9(
 #endif
 !$omp target
 !$omp TEAMS_DISTRIBUTE parallel do private(p4,p5,p6,h1,h3h2)
-!$omp&collapse(OMPCOLLAPSE)
+!$omp&collapse(OMPCOLLAPSE) OMP_SCHEDULE
 #else
 !$omp parallel do private(p4,p5,p6,h1,h3h2) collapse(OMPCOLLAPSE)
 #endif
diff --git a/src/tce/ducc/GNUmakefile b/src/tce/ducc/GNUmakefile
index 3164594013a..e472a0fca50 100644
--- a/src/tce/ducc/GNUmakefile
+++ b/src/tce/ducc/GNUmakefile
@@ -1,6 +1,6 @@
 #$Id$
 
-OBJ_OPTIMIZE =  map_hcore.o rot_vir.o ducc.o
+OBJ_OPTIMIZE =  map_hcore.o rot_vir.o ducc.o hh.o hp.o pp.o hhhh.o pppp.o hhhp.o ppph.o hhpp.o hphp.o
 include ../../config/makefile.h
 
 ifeq ($(_FC),ifort)
diff --git a/src/tce/ducc/ducc.F b/src/tce/ducc/ducc.F
index 9cde995bf1c..d3739938ed1 100644
--- a/src/tce/ducc/ducc.F
+++ b/src/tce/ducc/ducc.F
@@ -1,38 +1,40 @@
-      subroutine ducc(rtdb,d_t1,k_t1_offset,d_t2,k_t2_offset,
-     &    d_v2,k_v2_offset,ene_orb,nos,nvs,noas,nobs,nvas,nvbs,nactv,
-     D        transform,actindex1,printindex1,
-     D        actindex2,printindex2,
-     D        h,horb,v,
-     D        t1,t2,
-     D        ht,vt)
+      SUBROUTINE DUCC(RTDB,D_T1,K_T1_OFFSET,D_T2,K_T2_OFFSET,
+     &        D_V2,K_V2_OFFSET,ENE_ORB,
+     &        NOS,NVS,NOAS,NOBS,NVAS,NVBS,NACTV,
+     &        TRANSFORM,
+     &        ACTINDEX1,PRINTINDEX1,ACTINDEX2,PRINTINDEX2,
+     &        H,HORB,V,
+     &        T1,T2,
+     &        HT,VT,DUCC_MODEL,NONHF)
 #ifndef OPTIMIZE_DUCC
 CDIR$ OPTIMIZE: 2
 #endif
-c
-c  Only for RHF
-c
-c all varaible below have to be defined in the tce_energy.f
-c the nact should be defined in the input set tce:nactv
-c
-c All occupied orbitals are treated as active
-c nactv defines the number of active virtual orbitals
-c please do not freeze the occupied orbitals for now
-c
-c nactv - number of active virtual orbitals
-c nos   - number of occupied spinorbitals
-c nvs   - number of virtual spinorbitals
-c noas  - number of occupied alpha spinorbitals
-c nobs  - number of occupied beta spinorbitals
-c nvas  - number of virtual  alhoa spinorbitals
-c nvbs  - number of virtual beta spinorbitals
-c
-c spinorbital convention
-c
-c | noas | nobs | nvas | nvbs |
-c
-c ene_orb contains orbital energies
-c
-      implicit none
+C
+C  ONLY FOR RHF
+C
+C  ALL VARIABLES BELOW HAVE TO BE DEFINED IN THE TCE_ENERGY.F
+C  NACT SHOULD BE DEFINED IN THE INPUT SET TCE:NACTV
+C
+C  PLEASE DO NOT FREEZE THE OCCUPIED ORBITALS FOR NOW
+C  ____________________________________________________________________
+C
+C  NACTV - NUMBER OF ACTIVE VIRTUAL ORBITALS
+C  NOS   - NUMBER OF OCCUPIED SPIN ORBITALS
+C  NVS   - NUMBER OF VIRTUAL SPIN ORBITALS
+C  NOAS  - NUMBER OF OCCUPIED ALPHA SPIN ORBITALS
+C  NOBS  - NUMBER OF OCCUPIED BETA SPIN ORBITALS
+C  NVAS  - NUMBER OF VIRTUAL ALPHA SPIN ORBITALS
+C  NVBS  - NUMBER OF VIRTUAL BETA SPIN ORBITALS
+C
+C  SPIN ORBITAL CONVENTION
+C
+C  | NOAS | NOBS | NVAS | NVBS |
+C
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+C  CHANGE ACTINDEX and PRINT_INDEX to logic in tce_energy.f
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+      IMPLICIT NONE
 #include "global.fh"
 #include "mafdecls.fh"
 #include "sym.fh"
@@ -42,2315 +44,386 @@ subroutine ducc(rtdb,d_t1,k_t1_offset,d_t2,k_t2_offset,
 #include "errquit.fh"
 #include "tce.fh"
 #include "tce_main.fh"
-      integer d_t1    ! GA handle for t1
-      integer k_t1_offset
-      integer d_t2    ! GA handle for t2
-      integer k_t2_offset
-      integer d_v2    ! GA handle for v2
-      integer k_v2_offset
-      integer nos,nvs ! # of occupied/virtual spinorbitals
-      integer noas,nobs,nvas,nvbs ! # of occupied/virtual alphas betas
-      integer nactv
-      double precision ene_orb(nos+nvs)  ! a copy of dbl_mb(k_sorted)
-      integer size
-      integer rtdb
-      integer l_aux1,k_aux1 ! for local memory allocator: loc. mem. buffer 1
-      integer i,j,k,l         ! auxiliary indices
-      integer ia,ib,ic,id,ie,if !auxiliary indices
-      integer nact              !number of active virtual orbitals
-c nicks transform.
-      integer g,m,n,p,q,r,s
-      DOUBLE PRECISION PTHRESH  !PRINTING THRESHOLD
-      INTEGER TRANSFORM(NOS+NVS)  !RETURNS THE CORRESPONDING ORBITAL LABEL FOR A GIVEN SPIN ORBITAL
-
-      DOUBLE PRECISION ZZZ
-C INDEXING ARRAY TO DETERMINE IF A SET OF INDICES CORRESPONDS TO AN
-C INTERNAL OR EXTERNAL SET.
-      INTEGER ACTINDEX1(NOS+NVS,NOS+NVS)
-      INTEGER PRINTINDEX1(NOS+NVS,NOS+NVS)
-      logical*1 ACTINDEX2(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
-      logical*1 PRINTINDEX2(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
-c matrices with original integrals
-c h created here from "orbital" matrix horb
-      double precision h(nos+nvs,nos+nvs)
-c horb valid only for RHF case
-      double precision horb((nos+nvs)/2,(nos+nvs)/2)
-      double precision v(nos+nvs,nos+nvs,nos+nvs,nos+nvs)
-c t2 in a nice representation : be careful here (you may want to reindex
-c virtuals
-      double precision t1(nos,nos+1:nos+nvs)
-      double precision t2(nos,nos,nos+1:nos+nvs,nos+1:nos+nvs)
-c transformed matrices
-      double precision ht(nos+nvs,nos+nvs)
-!      double precision FOCKt(nos+nvs,nos+nvs)
-      double precision vt(nos+nvs,nos+nvs,nos+nvs,nos+nvs)  
-c correlation energies
-      double precision eccsd
-      double precision xxx
-c
-      logical nodezero
-      logical oprint_qa
-c
-c
-      nodezero = (ga_nodeid().eq.0)
-      oprint_qa=util_print('ducc_qa', print_high)
-c
-c one electron integrals (original core Hamiltonian)    
-c      call kinetic_hcore_1(rtdb,horb)
-c       call kinetic_hcore(rtdb,horb,noas+nvas,spust)
-c mapping from horb-->h --------------
-c
-c
-      do i=1,(nos+nvs)/2
-      do j=1,(nos+nvs)/2
-        horb(i,j)=0.0d0
-      enddo
-      enddo
-c
-      do i=1,nos+nvs
-      do j=1,nos+nvs
-        h(i,j)=0.0d0
-        ht(i,j)=0.0d0
-      enddo
-      enddo
-c
-      call kinetic_hcore_1(rtdb,horb,h,nos,nvs,noas,nobs,nvas,nvbs)
-c
-c     
-c forming v matrix
-c
-      do i=1,nos+nvs
-      do j=1,nos+nvs
-      do k=1,nos+nvs
-      do l=1,nos+nvs
-        v(i,j,k,l)=0.0d0 
-        vt(i,j,k,l)=0.0d0
-      enddo
-      enddo
-      enddo
-      enddo
-      call mapping_v2_m(rtdb,d_v2,k_v2_offset,v,nos,nvs)
-c
-      do i=1,nos
-      do ia=nos+1,nos+nvs
-        t1(i,ia)=0.0d0
-      enddo
-      enddo
-c
-      do i=1,nos
-        do j=1,nos
-          do ia=nos+1,nos+nvs
-            do ib=nos+1,nos+nvs
-               t2(i,j,ia,ib)=0.0d0
-            enddo
-          enddo
-        enddo
-      enddo
-c
-      call mapping_t1(rtdb,d_t1,k_t1_offset,t1,nos,nvs)
-c
-c
-      call mapping_t2(rtdb,d_t2,k_t2_offset,t2,nos,nvs)
-c
-c
-c check point: calculating CCSD correlation energy 
-c 
-      eccsd=0.0d0
-      do i=1,nos
-      do j=1,nos
-      do ia=nos+1,nos+nvs
-      do ib=nos+1,nos+nvs
-        eccsd=eccsd+0.250d0*v(i,j,ia,ib)*t2(i,j,ia,ib)
-        eccsd=eccsd+0.50d0*v(i,j,ia,ib)*t1(i,ia)*t1(j,ib)
-      enddo
-      enddo
-      enddo
-      enddo
-c 
-      if(nodezero) then 
-        write(6,*)'From DUCC CCSD corr. ene.',eccsd
-        call util_flush(6)
-      endif
-c Attention: t1e and t2e calculated for specific SES g(no,nactv)
-c Attention: for effective interactions different types of SESs
-c            are needed!
-c transformation t1-->t1e  
-      do i=1,nos
-c      a->a 
-       do ia=nos+1,nos+nactv
-        t1(i,ia)=0.0d0
-       enddo
-c      b->b
-       do ia=nos+nvas+1,nos+nvas+nactv
-        t1(i,ia)=0.0d0
-       enddo
-      enddo !t1e
-c transformation t2-->t2e  ! in QDK only t2e is used
-c we are using the same t1 and t2 tensors to store t1e and t2e
-      do i=1,nos
-      do j=1,nos
-c virt a a
-        do ia=nos+1,nos+nactv
-        do ib=nos+1,nos+nactv
-         t2(i,j,ia,ib)=0.0d0
-        enddo
-        enddo
-c virt a b  & b a
-        do ia=nos+1,nos+nactv
-        do ib=nos+nvas+1,nos+nvas+nactv
-         t2(i,j,ia,ib)=0.0d0
-         t2(i,j,ib,ia)=0.0d0
-        enddo
-        enddo
-c virt b b 
-        do ia=nos+nvas+1,nos+nvas+nactv
-        do ib=nos+nvas+1,nos+nvas+nactv
-         t2(i,j,ia,ib)=0.0d0
-        enddo
-        enddo
-c
-       enddo  !j t2->t2e
-       enddo  !i t2->t2e
-
-c  Nick's work starts here 
-c  one electron  - only: alpha-alpha & beta-beta
-c  two electron  - only: vt(alpha,beta,alpha,beta)
-c
-c  calculate ht  (print only ht(alpha,alpha)
-
-c  calculate vt  (print only vt(alpha,beta,alpha,beta)
-
-! ***|######## ########     ###    ##    ##  ######  ########  #######  ########  ##     ##
-! ***|   ##    ##     ##   ## ##   ###   ## ##    ## ##       ##     ## ##     ## ###   ###
-! ***|   ##    ##     ##  ##   ##  ####  ## ##       ##       ##     ## ##     ## #### ####
-! ***|   ##    ########  ##     ## ## ## ##  ######  ######   ##     ## ########  ## ### ##
-! ***|   ##    ##   ##   ######### ##  ####       ## ##       ##     ## ##   ##   ##     ##
-! ***|   ##    ##    ##  ##     ## ##   ### ##    ## ##       ##     ## ##    ##  ##     ##
-! ***|   ##    ##     ## ##     ## ##    ##  ######  ##        #######  ##     ## ##     ##
-
-      HT = 0.0d0
-      VT = 0.0d0
-! START 11111111111111111111111111111111111111111111111111111111111111111111111
-! ***| HT_{A}^{B}
-      DO ia = NOS+1, NOS+NVS
-        DO ib = NOS+1, NOS+NVS
-
-! ***| H_N
-          IF(ia.EQ.ib) HT(ia,ib) = HT(ia,ib) + ENE_ORB(ia)
-
-! ***| (H_N(T_EXT))_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              HT(ia,ib) = HT(ia,ib) + V(ie,ia,M,ib)*T1(M,ie)
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              DO N = 1, NOS
-                HT(ia,ib) = HT(ia,ib) - 0.5*V(ie,ia,M,N)*T2(M,N,ie,ib)
-              ENDDO
-            ENDDO
-          ENDDO
-
-! ***| ((T^{DAGGER}_EXT)H_N)_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              HT(ib,ia) = HT(ib,ia) + V(M,ib,ie,ia)*T1(M,ie)
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              DO N = 1, NOS
-                HT(ib,ia) = HT(ib,ia) - 0.5*V(M,N,ie,ia)*T2(M,N,ie,ib)
-              ENDDO
-            ENDDO
-          ENDDO
-
-! ***| 1/2((T^{DAGGER}_EXT) * (F_N (T_EXT))_C,OPEN))_C,OPEN
+C
+      INTEGER          :: D_T1, K_T1_OFFSET
+      INTEGER          :: D_T2, K_T2_OFFSET
+      INTEGER          :: D_V2, K_V2_OFFSET
+C
+      INTEGER          :: NOS, NVS     ! # OF OCCUPIED/VIRTUAL SPINORBITALS
+      INTEGER          :: NOAS, NVAS   ! # OF OCCUPIED/VIRTUAL ALPHA SPINORBITALS
+      INTEGER          :: NOBS, NVBS   ! # OF OCCUPIED/VIRTUAL BETA SPINORBITALS
+      INTEGER          :: NACTV        ! # OF ACTIVE OCCUPIED SPINORBITALS
+C
+      INTEGER          :: I, J, K, L   ! FIXED OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: A, B, C, D   ! FIXED VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: E, F, G, H   ! FREE SPIN ORBITAL INDICIES
+      INTEGER          :: M, N, O, P   ! FREE SPIN ORBITAL INDICIES
+      INTEGER          :: Q, R, S, T
+C
+      DOUBLE PRECISION :: PTHRESH  !PRINTING THRESHOLD
+      INTEGER          :: TRANSFORM(NOS+NVS)  !RETURNS THE CORRESPONDING ORBITAL LABEL FOR A GIVEN SPIN ORBITAL
+C
+C     MATRICES WITH ORIGINAL INTEGRALS
+      DOUBLE PRECISION :: Fock(NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: HORB((NOS+NVS)/2,(NOS+NVS)/2) ! VALID ONLY FOR RHF CASE
+      DOUBLE PRECISION :: V(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
+C
+C     CLUSTER OPERATORS: OCCUPIED IS NUMBERED 1--NOS AND VIRTUAL IS NUMBERED (NOS+1)--(NOS+NVS)
+      DOUBLE PRECISION :: T1(NOS,NOS+1:NOS+NVS)                   ! (OCCUPIED,VIRTUAL)
+      DOUBLE PRECISION :: T2(NOS,NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS) ! (OCCUPIED,OCCUPIED,VIRTUAL,VIRTUAL)
+C
+C     TRANSFORMED MATRICES
+      DOUBLE PRECISION :: HT(NOS+NVS,NOS+NVS)                 ! TRANSFORMED 1E- INTEGRALS
+      DOUBLE PRECISION :: VT(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS) ! TRANSFORMED 2E- INTEGRALS
+      DOUBLE PRECISION :: FOCKT(NOS+NVS,NOS+NVS)              ! TRANSFORMED FOCK INTEGRALS
+C
+      INTEGER          :: ACTINDEX1(NOS+NVS,NOS+NVS)
+      INTEGER          :: PRINTINDEX1(NOS+NVS,NOS+NVS)
+      LOGICAL*1        :: ACTINDEX2(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
+      LOGICAL*1        :: PRINTINDEX2(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
+      INTEGER          :: DUCC_MODEL
+      LOGICAL          :: NONHF
+C
+      DOUBLE PRECISION :: ENE_ORB(NOS+NVS)  ! A COPY OF DBL_MB(K_SORTED)
+C
+      DOUBLE PRECISION :: ZZZ
+      INTEGER          :: VALUE1
+      INTEGER          :: VALUE2
+C
+      REAL :: TIME_START, TIME_FINISH
+C
+      INTEGER RTDB
+      LOGICAL NODEZERO
+C
+      DOUBLE PRECISION :: sum, sum_total
+C ___________________________________________________________________________________________________________
+C     INITIALIZATION
+C
+      NODEZERO = (ga_nodeid().EQ.0)
+C
+      IF(NODEZERO) THEN
+         WRITE(6,*)'DUCC MODEL = ',DUCC_MODEL
+         WRITE(6,*)'NONHF = ',NONHF
+         CALL UTIL_FLUSH(6)
+      ENDIF
+C
+C     INITIALIZE/ZERO OUT HORB, H, AND HT
+      DO Q = 1, (NOS+NVS)/2
+         DO R = 1, (NOS+NVS)/2
+            HORB(Q,R) = 0.0D0
+      ENDDO; ENDDO
+C
+      DO Q = 1, NOS+NVS
+         DO R = 1, NOS+NVS
+            Fock(Q,R)  = 0.0D0
+            HT(Q,R) = 0.0D0
+      ENDDO; ENDDO
+C
+C     CONSTRUCT H FROM HORB
+      CALL KINETIC_HCORE_1(RTDB,HORB,FOCK,NOS,NVS,NOAS,NOBS,NVAS,NVBS)
+C
+C     INITIALIZE/ZERO OUT V AND VT
+      DO Q = 1, NOS+NVS
+         DO R = 1, NOS+NVS
+            DO S = 1, NOS+NVS
+               DO T = 1, NOS+NVS
+                  V(Q,R,S,T)  = 0.0D0
+                  VT(Q,R,S,T) = 0.0D0
+      ENDDO; ENDDO; ENDDO; ENDDO
+C
+C     CONSTRUCT V
+      CALL MAPPING_V2_M(RTDB,D_V2,K_V2_OFFSET,V,NOS,NVS)
+C
+C     INITIALIZE/ZERO T1 AND T2
+      DO I = 1, NOS
+         DO A = NOS+1, NOS+NVS
+            T1(I,A) = 0.0D0
+      ENDDO; ENDDO
+C
+      DO I = 1, NOS
+         DO J = 1, NOS
+            DO A = NOS+1, NOS+NVS
+               DO B = NOS+1, NOS+NVS
+                  T2(I,J,A,B) = 0.0D0
+      ENDDO; ENDDO; ENDDO; ENDDO
+C
+C     CONSTRUCT/FILL T1 AND T2
+      CALL MAPPING_T1(RTDB,D_T1,K_T1_OFFSET,T1,NOS,NVS)
+      CALL MAPPING_T2(RTDB,D_T2,K_T2_OFFSET,T2,NOS,NVS)
+C
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+! CHANGE 1e INTEGRALS TO FOCK MATRIX
+
+      DO A = NOS+1, NOS+NVS
+        DO B = NOS+1, NOS+NVS
           DO M = 1, NOS
-            DO N = 1, NOS
-              IF(M.EQ.N) THEN
-                HT(ib,ia) = HT(ib,ia) + 0.5*T1(M,ib)*ENE_ORB(M)*T1(N,ia)
-              ENDIF
-            ENDDO
-          ENDDO
+            Fock(A,B) = Fock(A,B) + V(M,A,M,B)
+      ENDDO; ENDDO; ENDDO
 
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              IF(ib.EQ.ie) THEN
-                HT(ib,ia)=HT(ib,ia)-0.5d0*T1(M,ie)*ENE_ORB(ib)*T1(M,ia)
-              ENDIF
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  IF(ia.EQ.ie) THEN
-                    HT(ib,ia) = HT(ib,ia) +
-     &              0.25*T2(M,N,if,ib)*ENE_ORB(ia)*T2(M,N,ie,if)
-                  ENDIF
-                ENDDO
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  IF(ie.EQ.if) THEN
-                    HT(ib,ia) = HT(ib,ia) +
-     &              0.25*T2(M,N,ie,ib)*ENE_ORB(ie)*T2(M,N,ia,if)
-                  ENDIF
-                ENDDO
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO K = 1, NOS
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  IF(K.EQ.N) THEN
-                    HT(ib,ia) = HT(ib,ia) -
-     &              0.5*T2(M,K,ie,ib)*ENE_ORB(K)*T2(N,M,ie,ia)
-                  ENDIF
-                ENDDO
-              ENDDO
-            ENDDO
-          ENDDO
-
-! ***| 1/2(((T^{DAGGER}_EXT)F_N)_C,OPEN * (T_EXT))_C,OPEN
-          DO M = 1, NOS
-            DO N = 1, NOS
-              IF(M.EQ.N) THEN
-                HT(ia,ib) = HT(ia,ib) + 0.5*T1(M,ib)*ENE_ORB(M)*T1(N,ia)
-              ENDIF
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              IF(ib.EQ.ie) THEN
-                HT(ia,ib)=HT(ia,ib) -0.5d0*T1(M,ie)*ENE_ORB(ib)*T1(M,ia)
-              ENDIF
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  IF(ia.EQ.ie) THEN
-                    HT(ia,ib) = HT(ia,ib) +
-     &              0.25*T2(M,N,if,ib)*ENE_ORB(ia)*T2(M,N,ie,if)
-                  ENDIF
-                ENDDO
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  IF(ie.EQ.if) THEN
-                    HT(ia,ib) = HT(ia,ib) +
-     &              0.25*T2(M,N,ie,ib)*ENE_ORB(ie)*T2(M,N,ia,if)
-                  ENDIF
-                ENDDO
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO K = 1, NOS
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  IF(K.EQ.N) THEN
-                    HT(ia,ib) = HT(ia,ib) -
-     &              0.5*T2(M,K,ie,ib)*ENE_ORB(K)*T2(N,M,ie,ia)
-                  ENDIF
-                ENDDO
-              ENDDO
-            ENDDO
-          ENDDO
-
-        ENDDO
-      ENDDO
-
-! ***| DEBUG
-      ! IF(NODEZERO) THEN
-
-      !   DO IA = NOS+1, NOS+NVS
-      !     DO IB = NOS+1, NOS+NVS
-      !       WRITE(6,*)HT(ia,ib), HT(ib,ia), HT(ia,ib)-HT(ib,ia)
-      !     ENDDO
-      !   ENDDO
-
-      !   WRITE(6,*) 'PROOF THAT H (COLUMN 1) CHANGED TO HT (COLUMN 2)'
-
-      !   DO IA = NOS+1, NOS+NVS
-      !     DO IB = NOS+1, NOS+NVS
-      !       WRITE(6,*)H(ia,ib), HT(ia,ib), H(ia,ib)-HT(ia,ib)
-      !     ENDDO
-      !   ENDDO
-      ! ENDIF
-! ***| END DEBUG
-!  END  11111111111111111111111111111111111111111111111111111111111111111111111
-
-! START 22222222222222222222222222222222222222222222222222222222222222222222222
-! ***| HT_{I}^{J}
       DO I = 1, NOS
-        DO J = 1, NOS
-! ***| H_N
-          IF(I.EQ.J) HT(I,J) = HT(I,J) + ENE_ORB(I)
-
-! ***| (H_N(T_EXT))_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              HT(I,J) = HT(I,J) + V(ie,I,M,J)*T1(M,ie)
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                HT(I,J) = HT(I,J) + 0.5*V(ie,if,M,J)*T2(M,I,ie,if)
-              ENDDO
-            ENDDO
-          ENDDO
-! ***| ((T^{DAGGER}_EXT)H_N)_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              HT(J,I) = HT(J,I) + V(M,J,ie,I)*T1(M,ie)
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                HT(J,I) = HT(J,I) + 0.5*V(M,J,ie,if)*T2(M,I,ie,if)
-              ENDDO
-            ENDDO
-          ENDDO
-
-! ***| 1/2((T^{DAGGER}_EXT) * (F_N (T_EXT))_C,OPEN))_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              IF(ie.EQ.if) THEN
-                HT(I,J) = HT(I,J) +
-     &          0.5*T1(J,ie)*ENE_ORB(ie)*T1(I,if)
-              ENDIF
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              IF(J.EQ.M) THEN
-                HT(I,J) = HT(I,J) -
-     &          0.5*T1(M,ie)*ENE_ORB(J)*T1(I,ie)
-              ENDIF
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                DO N =  1, NOS
-                  IF(I.EQ.N) THEN
-                    HT(I,J) = HT(I,J) -
-     &              0.25*T2(M,J,ie,if)*ENE_ORB(I)*T2(M,N,ie,if)
-                  ENDIF
-                ENDDO
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO G = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(ie.EQ.if) THEN
-                    HT(I,J) = HT(I,J) +
-     &              0.5*T2(M,J,ie,G)*ENE_ORB(ie)*T2(M,I,if,G)
-                  ENDIF
-                ENDDO
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  IF(M.EQ.N) THEN
-                    HT(I,J) = HT(I,J) +
-     &              0.25*T2(I,M,ie,if)*ENE_ORB(M)*T2(N,J,ie,if)
-                  ENDIF
-                ENDDO
-              ENDDO
-            ENDDO
-          ENDDO
-
-! ***| 1/2(((T^{DAGGER}_EXT)F_N)_C,OPEN * (T_EXT))_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              IF(ie.EQ.if) THEN
-                HT(J,I) = HT(J,I) +
-     &          0.5*T1(J,ie)*ENE_ORB(ie)*T1(I,if)
-              ENDIF
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              IF(J.EQ.M) THEN
-                HT(J,I) = HT(J,I) -
-     &          0.5*T1(M,ie)*ENE_ORB(J)*T1(I,ie)
-              ENDIF
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                DO N =  1, NOS
-                  IF(I.EQ.N) THEN
-                    HT(J,I) = HT(J,I) -
-     &              0.25*T2(M,J,ie,if)*ENE_ORB(I)*T2(M,N,ie,if)
-                  ENDIF
-                ENDDO
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO G = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(ie.EQ.if) THEN
-                    HT(J,I) = HT(J,I) +
-     &              0.5*T2(M,J,ie,G)*ENE_ORB(ie)*T2(M,I,if,G)
-                  ENDIF
-                ENDDO
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  IF(M.EQ.N) THEN
-                    HT(J,I) = HT(J,I) +
-     &              0.25*T2(I,M,ie,if)*ENE_ORB(M)*T2(N,J,ie,if)
-                  ENDIF
-                ENDDO
-              ENDDO
-            ENDDO
-          ENDDO
-
-        ENDDO
-      ENDDO
-
-! ***| DEBUG
-      ! IF(NODEZERO) THEN
-
-      !   DO I = 1, NOS
-      !     DO J = 1, NOS
-      !       WRITE(6,*)HT(I,J), HT(J,I), HT(I,J)-HT(J,I)
-      !     ENDDO
-      !   ENDDO
-
-      !   WRITE(6,*) 'PROOF THAT H (COLUMN 1) CHANGED TO HT (COLUMN 2)'
-
-      !   DO I = 1, NOS
-      !     DO J = 1, NOS
-      !       WRITE(6,*)H(I,J), HT(I,J), H(I,J)-HT(I,J)
-      !     ENDDO
-      !   ENDDO
-      ! ENDIF
-! ***| END DEBUG
-!  END  22222222222222222222222222222222222222222222222222222222222222222222222
+        DO A = NOS+1, NOS+NVS
+          DO M = 1, NOS
+            Fock(I,A) = Fock(I,A) + V(M,I,M,A)
+      ENDDO; ENDDO; ENDDO
 
-! START 33333333333333333333333333333333333333333333333333333333333333333333333
-! ***| HT_{A}^{I}
-      DO IA = NOS+1, NOS+NVS
+      DO A = NOS+1, NOS+NVS
         DO I = 1, NOS
-! ***| THERE IS NO H_N TERM SINCE WE ARE ASSUMING AN RHF REFERENCE.
-! ***| (H_N(T_EXT))_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              HT(ia,I) = HT(ia,I) + V(ie,ia,M,I)*T1(M,ie)
-            ENDDO
-          ENDDO
-
-! ***| ((T^{DAGGER}_EXT)H_N)_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            IF(ia.EQ.ie) THEN
-              HT(ia,I) = HT(ia,I) + ENE_ORB(ia)*T1(I,ie)
-            ENDIF
-          ENDDO
-
           DO M = 1, NOS
-            IF(I.EQ.M) THEN
-              HT(ia,I) = HT(ia,I) - ENE_ORB(I)*T1(M,ia)
-            ENDIF
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              HT(ia,I) = HT(ia,I) + V(M,ia,ie,I)*T1(M,ie)
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              DO N = 1, NOS
-                HT(ia,I) = HT(ia,I) - 0.5*V(M,N,ie,I)*T2(M,N,ie,ia)
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                HT(ia,I) = HT(ia,I) + 0.5*V(M,ia,ie,if)*T2(M,I,ie,if)
-              ENDDO
-            ENDDO
-          ENDDO
-
-! ***| 1/2((T^{DAGGER}_EXT) * (F_N (T_EXT))_C,OPEN))_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              DO N = 1, NOS
-                IF(M.EQ.N) THEN
-                  HT(ia,I) = HT(ia,I) -
-     &            0.5*T2(m,i,ie,ia)*ENE_ORB(M)*T1(n,ie)
-                ENDIF
-              ENDDO
-            ENDDO
-          ENDDO
-
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                IF(ie.EQ.if) THEN
-                  HT(ia,I) = HT(ia,I) +
-     &            0.5*T2(m,i,if,ia)*ENE_ORB(ie)*T1(M,ie)
-                ENDIF
-              ENDDO
-            ENDDO
-          ENDDO
-
-! ***| 1/2(((T^{DAGGER}_EXT)F_N)_C,OPEN * (T_EXT))_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                IF(ia.EQ.if) THEN
-                  HT(ia,I) = HT(ia,I) +
-     &            0.5*T1(M,ie)*ENE_ORB(ia)*T2(M,I,ie,if)
-                ENDIF
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              DO N = 1, NOS
-                IF(I.EQ.N) THEN
-                  HT(ia,I) = HT(ia,I) -
-     &            0.5*T1(M,ie)*ENE_ORB(I)*T2(M,N,ie,ia)
-                ENDIF
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              DO N = 1, NOS
-                IF(M.EQ.N) THEN
-                  HT(ia,I) = HT(ia,I) -
-     &            0.5*T1(M,ie)*ENE_ORB(M)*T2(I,N,ia,ie)
-                ENDIF
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                IF(ie.EQ.if) THEN
-                  HT(ia,I) = HT(ia,I) +
-     &            0.5*T1(M,ie)*ENE_ORB(ie)*T2(I,M,ia,if)
-                ENDIF
-              ENDDO
-            ENDDO
-          ENDDO
+            Fock(A,I) = Fock(A,I) + V(M,A,M,I)
+      ENDDO; ENDDO; ENDDO
 
-        ENDDO
-      ENDDO
-
-! ***| DEBUG
-      ! IF(NODEZERO) THEN
-
-      !   WRITE(6,*) 'PROOF THAT H (COLUMN 1) CHANGED TO HT (COLUMN 2)'
-
-      !   DO I = 1, NOS
-      !     DO J = 1, NOS
-      !       WRITE(6,*)H(ia,I), HT(ia,I), H(ia,I)-HT(ia,I)
-      !     ENDDO
-      !   ENDDO
-      ! ENDIF
-! ***| END DEBUG
-!  END  33333333333333333333333333333333333333333333333333333333333333333333333
-
-! START 44444444444444444444444444444444444444444444444444444444444444444444444
-! ***| HT_{I}^{A}
       DO I = 1, NOS
-        DO IA = NOS+1, NOS+NVS
-! ***| THERE IS NO H_N TERM SINCE WE ARE ASSUMING AN RHF REFERENCE.
-! ***| (H_N(T_EXT))_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            IF(ia.EQ.ie) THEN
-              HT(I,ia) = HT(I,ia) + ENE_ORB(ia)*T1(I,ie)
-            ENDIF
-          ENDDO
-
+        DO J = 1, NOS
           DO M = 1, NOS
-            IF(I.EQ.M) THEN
-              HT(I,ia) = HT(I,ia) - ENE_ORB(I)*T1(M,ia)
-            ENDIF
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              HT(I,ia) = HT(I,ia) + V(ie,I,M,ia)*T1(M,ie)
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              DO N = 1, NOS
-                HT(I,ia) = HT(I,ia) - 0.5*V(ie,I,M,N)*T2(M,N,ie,ia)
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                HT(I,ia) = HT(I,ia) + 0.5*V(ie,if,M,ia)*T2(M,I,ie,if)
-              ENDDO
-            ENDDO
-          ENDDO
-
-! ***| ((T^{DAGGER}_EXT)H_N)_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              HT(I,ia) = HT(I,ia) + V(M,I,ie,ia)*T1(M,ie)
-            ENDDO
-          ENDDO
-
-! ***| 1/2((T^{DAGGER}_EXT) * (F_N (T_EXT))_C,OPEN))_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                IF(ia.EQ.if) THEN
-                  HT(I,ia) = HT(I,ia) +
-     &            0.5*T1(M,ie)*ENE_ORB(ia)*T2(M,I,ie,if)
-                ENDIF
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              DO N = 1, NOS
-                IF(I.EQ.N) THEN
-                  HT(I,ia) = HT(I,ia) -
-     &            0.5*T1(M,ie)*ENE_ORB(I)*T2(M,N,ie,ia)
-                ENDIF
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              DO N = 1, NOS
-                IF(M.EQ.N) THEN
-                  HT(I,ia) = HT(I,ia) -
-     &            0.5*T1(M,ie)*ENE_ORB(M)*T2(I,N,ia,ie)
-                ENDIF
-              ENDDO
-            ENDDO
-          ENDDO
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                IF(ie.EQ.if) THEN
-                  HT(I,ia) = HT(I,ia) +
-     &            0.5*T1(M,ie)*ENE_ORB(ie)*T2(I,M,ia,if)
-                ENDIF
-              ENDDO
-            ENDDO
-          ENDDO
-
-! ***| 1/2(((T^{DAGGER}_EXT)F_N)_C,OPEN * (T_EXT))_C,OPEN
-          DO IE = NOS+1, NOS+NVS
-            DO M = 1, NOS
-              DO N = 1, NOS
-                IF(M.EQ.N) THEN
-                  HT(I,ia) = HT(I,ia) -
-     &            0.5*T2(m,i,ie,ia)*ENE_ORB(M)*T1(n,ie)
-                ENDIF
-              ENDDO
-            ENDDO
-          ENDDO
-
-
-          DO IE = NOS+1, NOS+NVS
-            DO IF = NOS+1, NOS+NVS
-              DO M = 1, NOS
-                IF(ie.EQ.if) THEN
-                  HT(I,ia) = HT(I,ia) +
-     &            0.5*T2(m,i,if,ia)*ENE_ORB(ie)*T1(M,ie)
-                ENDIF
-              ENDDO
-            ENDDO
-          ENDDO
-
-        ENDDO
-      ENDDO
-
-! ***| DEBUG
-      ! IF(NODEZERO) THEN
-
-      !   DO IA = NOS+1, NOS+NVS
-      !     DO I = 1, NOS
-      !       WRITE(6,*)HT(ia,I), HT(I,ia), HT(ia,I)-HT(I,ia)
-      !     ENDDO
-      !   ENDDO
-
-      !   WRITE(6,*) 'PROOF THAT H (COLUMN 1) CHANGED TO HT (COLUMN 2)'
-
-      !   DO IA = NOS+1, NOS+NVS
-      !     DO I = 1, NOS
-      !       WRITE(6,*)H(I,ia), HT(I,ia), H(I,ia)-HT(I,ia)
-      !     ENDDO
-      !   ENDDO
-      ! ENDIF
-! ***| END DEBUG
-!  END  44444444444444444444444444444444444444444444444444444444444444444444444
+            Fock(I,J) = Fock(I,J) + V(M,I,M,J)
+      ENDDO; ENDDO; ENDDO
 
-! START 55555555555555555555555555555555555555555555555555555555555555555555555
-! ***| VT_{IA}^{BC} = VT_{AI}^{CB}
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+      sum_total = 0.0
+      sum = 0.0
       DO I = 1, NOS
-        DO IA = NOS+1, NOS+NVS
-          DO IB = NOS+1, NOS+NVS
-            DO IC = NOS+1, NOS+NVS
-! ***| H_N
-              VT(I,ia,ib,ic) = VT(I,ia,ib,ic) + V(I,ia,ib,ic)
-
-! ***| (H_N(T_EXT))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                VT(I,ia,ib,ic) = VT(I,ia,ib,ic) +
-     &          V(ie,ia,ib,ic)*T1(I,ie)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(I,ia,ib,ic) = VT(I,ia,ib,ic) -
-     &          V(ia,I,M,ib)*T1(M,ic)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(I,ia,ib,ic) = VT(I,ia,ib,ic) +
-     &          V(ia,I,M,ic)*T1(M,ib)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(I,ia,ib,ic) = VT(I,ia,ib,ic) -
-     &            V(ie,ia,M,ib)*T2(M,I,ie,ic)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(I,ia,ib,ic) = VT(I,ia,ib,ic) +
-     &            V(ie,ia,M,ic)*T2(M,I,ie,ib)
-                ENDDO
-              ENDDO
-
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  VT(I,ia,ib,ic) = VT(I,ia,ib,ic) +
-     &            0.5*V(I,ia,M,N)*T2(M,N,ib,ic)
-                ENDDO
-              ENDDO
-
-! ***| ((T^{DAGGER}_EXT)H_N)_C,OPEN
-! ***| THIS IS WRITTEN AS GAMMA_{CI}^{AB} = GAMMA_{IC}^{BA} IN THE PAPER
-              DO M = 1, NOS
-                VT(I,ic,ib,ia) = VT(I,ic,ib,ia) -
-     &          V(M,I,ia,ib)*T1(M,ic)
-              ENDDO
-
-! ***| 1/2((T^{DAGGER}_EXT) * (F_N (T_EXT))_C,OPEN))_C,OPEN
-! ***| THIS IS WRITTEN AS GAMMA_{CI}^{AB} = GAMMA_{IC}^{BA} IN THE PAPER
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  IF(M.EQ.N) THEN
-                    VT(I,ic,ib,ia) = VT(I,ic,ib,ia) +
-     &              0.5*T1(M,ic)*ENE_ORB(M)*T2(N,I,ia,ib)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(ib.EQ.ie) THEN
-                    VT(I,ic,ib,ia) = VT(I,ic,ib,ia) -
-     &              0.5*T1(M,ic)*ENE_ORB(ib)*T2(I,M,ie,ia)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(ia.EQ.ie) THEN
-                    VT(I,ic,ib,ia) = VT(I,ic,ib,ia) +
-     &              0.5*T1(M,ic)*ENE_ORB(ia)*T2(I,M,ie,ib)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  IF(I.EQ.N) THEN
-                    VT(I,ic,ib,ia) = VT(I,ic,ib,ia) +
-     &              0.5*T1(M,ic)*ENE_ORB(I)*T2(M,N,ia,ib)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-! ***| 1/2(((T^{DAGGER}_EXT)F_N)_C,OPEN * (T_EXT))_C,OPEN
-! ***| THIS IS WRITTEN AS GAMMA_{CI}^{AB} = GAMMA_{IC}^{BA} IN THE PAPER
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(ic.EQ.ie) THEN
-                    VT(I,ic,ib,ia) = VT(I,ic,ib,ia) -
-     &              0.5*T2(M,I,ia,ib)*ENE_ORB(ic)*T1(M,ie)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
-
-! ***| FILLING IN THE ARRAY
-! ***| VT_{IA}^{BC} = VT_{AI}^{CB}
+         DO A = NOS+1, NOS+NVS
+            sum = sum + FOCK(A,I)*T1(I,A)
+      ENDDO; ENDDO
+      write(*,*)"F-T1 correlation    = ",sum
+      sum_total = sum_total + sum
+      sum = 0.0
       DO I = 1, NOS
-        DO IA = NOS+1, NOS+NVS
-          DO IB = NOS+1, NOS+NVS
-            DO IC = NOS+1, NOS+NVS
-              VT(ia,I,ic,ib) = VT(I,ia,ib,ic)
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
-
-! ***| DEBUG
-      ! IF(NODEZERO) THEN
-
-      !   WRITE(6,*) 'PROOF THAT V (COLUMN 1) CHANGED TO VT (COLUMN 2)'
-
-      !   DO I = 1, NOS
-      !     DO IA = NOS+1, NOS+NVS
-      !       DO IB = NOS+1, NOS+NVS
-      !         DO IC = NOS+1, NOS+NVS
-      !           WRITE(6,*)V(I,ia,ib,ic), VT(I,ia,ib,ic), V(I,ia,ib,ic)-VT(I,ia,ib,ic)
-      !         ENDDO
-      !       ENDDO
-      !     ENDDO
-      !   ENDDO
-
-      ! ENDIF
-! ***| END DEBUG
-!  END  55555555555555555555555555555555555555555555555555555555555555555555555
-
-! START 66666666666666666666666666666666666666666666666666666666666666666666666
-! ***| VT_{IJ}^{KA} = VT_{JI}^{AK}
+         DO J = 1, NOS
+            DO A = NOS+1, NOS+NVS
+               DO B = NOS+1, NOS+NVS
+                  sum = sum + 0.5*V(I,J,A,B)*T1(I,A)*T1(J,B)
+      ENDDO; ENDDO; ENDDO; ENDDO
+      write(*,*)"V-T1-T1 correlation = ",sum
+      sum_total = sum_total + sum
+      sum = 0.0
       DO I = 1, NOS
-        DO J = 1, NOS
-          DO K = 1, NOS
-            DO IA = NOS+1, NOS+NVS
-! ***| H_N
-              VT(I,J,K,ia) = VT(I,J,K,ia) + V(I,J,K,ia)
-
-! ***| (H_N(T_EXT))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                VT(I,J,K,ia) = VT(I,J,K,ia) +
-     &          V(ie,J,K,ia)*T1(I,ie)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                VT(I,J,K,ia) = VT(I,J,K,ia) -
-     &          V(ie,I,K,ia)*T1(J,ie)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(I,J,K,ia) = VT(I,J,K,ia) +
-     &          V(I,J,M,K)*T1(M,ia)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  VT(I,J,K,ia) = VT(I,J,K,ia) +
-     &            0.5*V(ie,if,K,ia)*T2(I,J,ie,if)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(I,J,K,ia) = VT(I,J,K,ia) -
-     &            V(ie,J,M,K)*T2(M,I,ie,ia)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(I,J,K,ia) = VT(I,J,K,ia) +
-     &            V(ie,I,M,K)*T2(M,J,ie,ia)
-                ENDDO
-              ENDDO
-
-! ***| ((T^{DAGGER}_EXT)H_N)_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                VT(I,J,K,ia) = VT(I,J,K,ia) +
-     &          V(I,J,ie,ia)*T1(K,ie)
-              ENDDO
-
-! ***| 1/2((T^{DAGGER}_EXT) * (F_N (T_EXT))_C,OPEN))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  IF(ie.EQ.if) THEN
-                    VT(I,J,K,ia) = VT(I,J,K,ia) +
-     &              0.5*T1(K,ie)*ENE_ORB(ie)*T2(I,J,if,ia)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(J.EQ.M) THEN
-                    VT(I,J,K,ia) = VT(I,J,K,ia) -
-     &              0.5*T1(K,ie)*ENE_ORB(J)*T2(I,M,ie,ia)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(I.EQ.M) THEN
-                    VT(I,J,K,ia) = VT(I,J,K,ia) +
-     &              0.5*T1(K,ie)*ENE_ORB(I)*T2(J,M,ie,ia)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  IF(ia.EQ.if) THEN
-                    VT(I,J,K,ia) = VT(I,J,K,ia) +
-     &              0.5*T1(K,ie)*ENE_ORB(ia)*T2(I,J,ie,if)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-! ***| 1/2(((T^{DAGGER}_EXT)F_N)_C,OPEN * (T_EXT))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(K.EQ.M) THEN
-                    VT(I,J,K,ia) = VT(I,J,K,ia) -
-     &              0.5*T2(I,J,ie,ia)*ENE_ORB(K)*T1(M,ie)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  IF(ie.EQ.if) THEN
-                    VT(I,J,K,ia) = VT(I,J,K,ia) +
-     &              0.5*T2(j,i,ia,if)*ENE_ORB(ie)*T1(k,ie)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
-
-! ***| FILLING IN THE ARRAY
-! ***| VT_{IJ}^{KA} = VT_{JI}^{AK}
+         DO J = 1, NOS
+            DO A = NOS+1, NOS+NVS
+               DO B = NOS+1, NOS+NVS
+                  sum = sum + 0.25*V(I,J,A,B)*T2(I,J,A,B)
+      ENDDO; ENDDO; ENDDO; ENDDO
+      write(*,*)"V-T2 correlation    = ",sum
+      sum_total = sum_total + sum
+      write(*,*)"Total correlation   = ", sum_total
+C ___________________________________________________________________________________________________________
+C     FORM EXTERNAL CLUSTER AMPLITUDES (T1E AND T2E)
+C     WE ARE USING THE SAME T1 AND T2 TENSORS TO STORE T1E AND T2E
+C
+C     ATTENTION: T1E AND T2E CALCULATED FOR SPECIFIC SES G(NO,NACTV) !!!!!!!!
+
+C     TRANSFORMATION T1-->T1E
       DO I = 1, NOS
-        DO J = 1, NOS
-          DO K = 1, NOS
-            DO IA = NOS+1, NOS+NVS
-              VT(J,I,ia,K) = VT(I,J,K,ia)
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
-
-! ***| DEBUG
-      ! IF(NODEZERO) THEN
-
-      !   WRITE(6,*) 'PROOF THAT V (COLUMN 1) CHANGED TO VT (COLUMN 2)'
-
-      !   DO I = 1, NOS
-      !     DO J = 1, NOS
-      !       DO K = 1, NOS
-      !         DO IA = NOS+1, NOS+NVS
-      !           WRITE(6,*)V(I,J,K,ia), VT(I,J,K,ia), V(I,J,K,ia)-VT(I,J,K,ia)
-      !         ENDDO
-      !       ENDDO
-      !     ENDDO
-      !   ENDDO
-
-      ! ENDIF
-! ***| END DEBUG
-!  END  66666666666666666666666666666666666666666666666666666666666666666666666
-
-! START 77777777777777777777777777777777777777777777777777777777777777777777777
-! ***| VT_{AB}^{CI} =  VT_{BA}^{IC}
-      DO IA = NOS+1, NOS+NVS
-        DO IB = NOS+1, NOS+NVS
-          DO IC = NOS+1, NOS+NVS
-            DO I = 1, NOS
-! ***| H_N
-              VT(ia,ib,ic,I) = VT(ia,ib,ic,I) + V(ia,ib,ic,I)
-
-
-! ***| (H_N(T_EXT))_C,OPEN
-              DO M = 1, NOS
-                VT(ia,ib,ic,I) = VT(ia,ib,ic,I) -
-     &          V(ia,ib,M,I)*T1(M,ic)
-              ENDDO
-
-! ***| ((T^{DAGGER}_EXT)H_N)_C,OPEN
-! ***| THIS IS WRITTEN AS GAMMA_{BC}^{IA} = GAMMA_{CB}^{AI} IN THE PAPER
-              DO IE = NOS+1, NOS+NVS
-                VT(ic,ib,ia,I) = VT(ic,ib,ia,I) +
-     &          V(ib,ic,ie,ia)*T1(I,ie)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(ic,ib,ia,I) = VT(ic,ib,ia,I) -
-     &          V(M,ib,ia,I)*T1(M,ic)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(ic,ib,ia,I) = VT(ic,ib,ia,I) +
-     &          V(M,ic,ia,I)*T1(M,ib)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(ic,ib,ia,I) = VT(ic,ib,ia,I) -
-     &            V(M,ib,ie,ia)*T2(M,I,ie,ic)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(ic,ib,ia,I) = VT(ic,ib,ia,I) +
-     &            V(M,ic,ie,ia)*T2(M,I,ie,ib)
-                ENDDO
-              ENDDO
-
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  VT(ic,ib,ia,I) = VT(ic,ib,ia,I) +
-     &            0.5*V(M,N,I,ia)*T2(M,N,ib,ic)
-                ENDDO
-              ENDDO
-
-! ***| 1/2((T^{DAGGER}_EXT) * (F_N (T_EXT))_C,OPEN))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(ic.EQ.ie) THEN
-                    VT(ia,ib,ic,I) = VT(ia,ib,ic,I) -
-     &              0.5*T2(M,I,ia,ib)*ENE_ORB(ic)*T1(M,ie)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-! ***| 1/2(((T^{DAGGER}_EXT)F_N)_C,OPEN * (T_EXT))_C,OPEN
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  IF(M.EQ.N) THEN
-                    VT(ia,ib,ic,I) = VT(ia,ib,ic,I) +
-     &              0.5*T1(M,ic)*ENE_ORB(M)*T2(N,I,ia,ib)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(ib.EQ.ie) THEN
-                    VT(ia,ib,ic,I) = VT(ia,ib,ic,I) -
-     &              0.5*T1(M,ic)*ENE_ORB(ib)*T2(I,M,ie,ia)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(ia.EQ.ie) THEN
-                    VT(ia,ib,ic,I) = VT(ia,ib,ic,I) +
-     &              0.5*T1(M,ic)*ENE_ORB(ia)*T2(I,M,ie,ib)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  IF(I.EQ.N) THEN
-                    VT(ia,ib,ic,I) = VT(ia,ib,ic,I) +
-     &              0.5*T1(M,ic)*ENE_ORB(I)*T2(M,N,ia,ib)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
-
-! ***| FILLING IN THE ARRAY
-! ***| VT_{AB}^{CI} =  VT_{BA}^{IC}
-      DO IA = NOS+1, NOS+NVS
-        DO IB = NOS+1, NOS+NVS
-          DO IC = NOS+1, NOS+NVS
-            DO I = 1, NOS
-              VT(ib,ia,I,ic) = VT(ia,ib,ic,I)
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
-
-! ***| DEBUG
-    !   IF(NODEZERO) THEN
-
-    !     DO IA = NOS+1, NOS+NVS
-    !       DO IB = NOS+1, NOS+NVS
-    !         DO IC = NOS+1, NOS+NVS
-    !           DO I = 1, NOS
-    !             WRITE(6,*)VT(I,ia,ib,ic),VT(ic,ib,ia,I),
-    !  &          VT(I,ia,ib,ic)-VT(ic,ib,ia,I)
-    !           ENDDO
-    !         ENDDO
-    !       ENDDO
-    !     ENDDO
-
-    !     WRITE(6,*) 'PROOF THAT V (COLUMN 1) CHANGED TO VT (COLUMN 2)'
-
-    !     DO IA = NOS+1, NOS+NVS
-    !       DO IB = NOS+1, NOS+NVS
-    !         DO IC = NOS+1, NOS+NVS
-    !           DO I = 1, NOS
-    !             WRITE(6,*)V(ia,ib,ic,I), VT(ia,ib,ic,I), V(ia,ib,ic,I)-VT(ia,ib,ic,I)
-    !           ENDDO
-    !         ENDDO
-    !       ENDDO
-    !     ENDDO
-
-    !   ENDIF
-! ***| END DEBUG
-!  END  77777777777777777777777777777777777777777777777777777777777777777777777
-
-! START 88888888888888888888888888888888888888888888888888888888888888888888888
-! ***| VT_{KA}^{IJ} = VT_{AK}^{JI}
-      DO K = 1, NOS
-        DO IA = NOS+1, NOS+NVS
-          DO I = 1, NOS
-            DO J = 1, NOS
-! ***| H_N
-              VT(K,ia,I,J) = VT(K,ia,I,J) + V(K,ia,I,J)
-
-! ***| (H_N(T_EXT))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                VT(K,ia,I,J) = VT(K,ia,I,J) +
-     &          V(ie,ia,I,J)*T1(K,ie)
-              ENDDO
-
-! ***| ((T^{DAGGER}_EXT)H_N)_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                VT(K,ia,I,J) = VT(K,ia,I,J) +
-     &          V(K,ia,ie,J)*T1(I,ie)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                VT(K,ia,I,J) = VT(K,ia,I,J) -
-     &          V(K,ia,ie,I)*T1(J,ie)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(K,ia,I,J) = VT(K,ia,I,J) +
-     &          V(M,K,I,J)*T1(M,ia)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  VT(K,ia,I,J) = VT(K,ia,I,J) +
-     &            0.5*V(K,ia,ie,if)*T2(I,J,ie,if)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(K,ia,I,J) = VT(K,ia,I,J) -
-     &            V(M,K,ie,J)*T2(M,I,ie,ia)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(K,ia,I,J) = VT(K,ia,I,J) +
-     &            V(M,K,ie,I)*T2(M,J,ie,ia)
-                ENDDO
-              ENDDO
-
-! ***| 1/2((T^{DAGGER}_EXT) * (F_N (T_EXT))_C,OPEN))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(K.EQ.M) THEN
-                    VT(K,ia,I,J) = VT(K,ia,I,J) -
-     &              0.5*T2(I,J,ie,ia)*ENE_ORB(K)*T1(M,ie)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  IF(ie.EQ.if) THEN
-                    VT(K,ia,I,J) = VT(K,ia,I,J) +
-     &              0.5*T2(j,i,ia,if)*ENE_ORB(ie)*T1(k,ie)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-! ***| 1/2(((T^{DAGGER}_EXT)F_N)_C,OPEN * (T_EXT))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  IF(ie.EQ.if) THEN
-                    VT(K,ia,I,J) = VT(K,ia,I,J) +
-     &              0.5*T1(K,ie)*ENE_ORB(ie)*T2(I,J,if,ia)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(J.EQ.M) THEN
-                    VT(K,ia,I,J) = VT(K,ia,I,J) -
-     &              0.5*T1(K,ie)*ENE_ORB(J)*T2(I,M,ie,ia)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  IF(I.EQ.M) THEN
-                    VT(K,ia,I,J) = VT(K,ia,I,J) +
-     &              0.5*T1(K,ie)*ENE_ORB(I)*T2(J,M,ie,ia)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  IF(ia.EQ.if) THEN
-                    VT(K,ia,I,J) = VT(K,ia,I,J) +
-     &              0.5*T1(K,ie)*ENE_ORB(ia)*T2(I,J,ie,if)
-                  ENDIF
-                ENDDO
-              ENDDO
-
-            ENDDO
-          ENDDO
-        ENDDO
+C      ALPHA
+         DO A=NOS+1,NOS+NACTV
+            T1(I,A)=0.0D0
+         ENDDO
+C      BETA
+         DO A=NOS+NVAS+1,NOS+NVAS+NACTV
+            T1(I,A)=0.0D0
+         ENDDO
       ENDDO
-
-! ***| FILLING IN THE ARRAY
-! ***| VT_{KA}^{IJ} = VT_{AK}^{JI}
-      DO K = 1, NOS
-        DO IA = NOS+1, NOS+NVS
-          DO I = 1, NOS
-            DO J = 1, NOS
-              VT(ia,K,J,I) = VT(K,ia,I,J)
-            ENDDO
+C
+C TRANSFORMATION T2-->T2E  !
+      DO I=1,NOS
+         DO J=1,NOS
+C           VIRT ALPHA ALPHA
+            DO A=NOS+1,NOS+NACTV
+               DO B=NOS+1,NOS+NACTV
+                  T2(I,J,A,B)=0.0D0
+            ENDDO; ENDDO
+C
+C           VIRT ALPHA BETA  & BETA ALPHA
+            DO A=NOS+1,NOS+NACTV
+               DO B=NOS+NVAS+1,NOS+NVAS+NACTV
+                  T2(I,J,A,B)=0.0D0
+                  T2(I,J,B,A)=0.0D0
+            ENDDO; ENDDO
+C
+C           VIRT BETA BETA
+            DO A=NOS+NVAS+1,NOS+NVAS+NACTV
+               DO B=NOS+NVAS+1,NOS+NVAS+NACTV
+                  T2(I,J,A,B)=0.0D0
+            ENDDO; ENDDO
+C
           ENDDO
-        ENDDO
-      ENDDO
-
-! ***| DEBUG
-    !   IF(NODEZERO) THEN
-
-    !     DO K = 1, NOS
-    !       DO IA = NOS+1, NOS+NVS
-    !         DO I = 1, NOS
-    !           DO J = 1, NOS
-    !             WRITE(6,*)VT(K,ia,I,J),VT(I,J,K,ia),
-    !  &          VT(K,ia,I,J)-VT(I,J,K,ia)
-    !           ENDDO
-    !         ENDDO
-    !       ENDDO
-    !     ENDDO
-
-    !     WRITE(6,*) 'PROOF THAT V (COLUMN 1) CHANGED TO VT (COLUMN 2)'
-
-    !     DO K = 1, NOS
-    !       DO IA = NOS+1, NOS+NVS
-    !         DO I = 1, NOS
-    !           DO J = 1, NOS
-    !             WRITE(6,*)V(K,ia,I,J), VT(K,ia,I,J), V(K,ia,I,J)-VT(K,ia,I,J)
-    !           ENDDO
-    !         ENDDO
-    !       ENDDO
-    !     ENDDO
-
-    !   ENDIF
-! ***| END DEBUG
-!  END  88888888888888888888888888888888888888888888888888888888888888888888888
-
-! START 99999999999999999999999999999999999999999999999999999999999999999999999
-! ***| VT_{IA}^{JB} = VT_{AI}^{BJ} = -VT_{IA}^{BJ} = -VT_{AI}^{JB}
+       ENDDO
+C
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+      sum_total = 0.0
+      sum = 0.0
       DO I = 1, NOS
-        DO IA = NOS+1, NOS+NVS
-          DO J = 1, NOS
-            DO IB = NOS+1, NOS+NVS
-! ***| H_N
-              VT(I,ia,J,ib) = VT(I,ia,J,ib) + V(I,ia,J,ib)
-
-! ***| (H_N(T_EXT))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                VT(I,ia,J,ib) = VT(I,ia,J,ib) +
-     &          V(ie,ia,J,ib)*T1(I,ie)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(I,ia,J,ib) = VT(I,ia,J,ib) +
-     &          V(I,ia,M,J)*T1(M,ib)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(I,ia,J,ib) = VT(I,ia,J,ib) -
-     &            V(ie,ia,M,J)*T2(M,I,ie,ib)
-                ENDDO
-              ENDDO
-
-! ***| ((T^{DAGGER}_EXT)H_N)_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                VT(J,ib,I,ia) = VT(J,ib,I,ia) +
-     &          V(J,ib,ie,ia)*T1(I,ie)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(J,ib,I,ia) = VT(J,ib,I,ia) +
-     &          V(M,J,I,ia)*T1(M,ib)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(J,ib,I,ia) = VT(J,ib,I,ia) -
-     &            V(M,J,ie,ia)*T2(M,I,ie,ib)
-                ENDDO
-              ENDDO
-
-! ***| 1/2((T^{DAGGER}_EXT) * (F_N (T_EXT))_C,OPEN))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  DO N = 1, NOS
-                    IF(J.EQ.N) THEN
-                      VT(J,ib,I,ia) = VT(J,ib,I,ia) +
-     &                0.5*T2(M,I,ie,ib)*ENE_ORB(J)*T2(M,N,ie,ia)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  DO M = 1, NOS
-                    IF(ia.EQ.if) THEN
-                      VT(J,ib,I,ia) = VT(J,ib,I,ia) -
-     &                0.5*T2(M,I,ie,ib)*ENE_ORB(ia)*T2(M,J,ie,if)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  DO M = 1, NOS
-                    IF(ie.EQ.if) THEN
-                      VT(J,ib,I,ia) = VT(J,ib,I,ia) -
-     &                0.5*T2(M,I,ie,ib)*ENE_ORB(ie)*T2(M,J,if,ia)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M =  1, NOS
-                  DO N = 1, NOS
-                    IF(M.EQ.N) THEN
-                      VT(J,ib,I,ia) = VT(J,ib,I,ia) +
-     &                0.5*T2(M,I,ie,ib)*ENE_ORB(M)*T2(N,J,ie,ia)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-! ***| 1/2(((T^{DAGGER}_EXT)F_N)_C,OPEN * (T_EXT))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  DO N = 1, NOS
-                    IF(J.EQ.N) THEN
-                      VT(I,ia,J,ib) = VT(I,ia,J,ib) +
-     &                0.5*T2(M,I,ie,ib)*ENE_ORB(J)*T2(M,N,ie,ia)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  DO M = 1, NOS
-                    IF(ia.EQ.if) THEN
-                      VT(I,ia,J,ib) = VT(I,ia,J,ib) -
-     &                0.5*T2(M,I,ie,ib)*ENE_ORB(ia)*T2(M,J,ie,if)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  DO M = 1, NOS
-                    IF(ie.EQ.if) THEN
-                      VT(I,ia,J,ib) = VT(I,ia,J,ib) -
-     &                0.5*T2(M,I,ie,ib)*ENE_ORB(ie)*T2(M,J,if,ia)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M =  1, NOS
-                  DO N = 1, NOS
-                    IF(M.EQ.N) THEN
-                      VT(I,ia,J,ib) = VT(I,ia,J,ib) +
-     &                0.5*T2(M,I,ie,ib)*ENE_ORB(M)*T2(N,J,ie,ia)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
-
-! ***| FILLING IN THE ARRAY
-! ***| VT_{IA}^{JB} = VT_{AI}^{BJ} = -VT_{IA}^{BJ} = -VT_{AI}^{JB}
+         DO A = NOS+1, NOS+NVS
+            sum = sum + FOCK(A,I)*T1(I,A)
+      ENDDO; ENDDO
+      write(*,*)"F-T1(Ext) correlation         = ",sum
+      sum_total = sum_total + sum
+      sum = 0.0
       DO I = 1, NOS
-        DO IA = NOS+1, NOS+NVS
-          DO J = 1, NOS
-            DO IB = NOS+1, NOS+NVS
-              VT(ia,I,J,ib) = -VT(I,ia,J,ib)
-              VT(I,ia,ib,J) = -VT(I,ia,J,ib)
-              VT(ia,I,ib,J) =  VT(I,ia,J,ib)
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
-
-! ***| DEBUG
-    !   IF(NODEZERO) THEN
-
-    !     DO I = 1, NOS
-    !       DO IA = NOS+1, NOS+NVS
-    !         DO J = 1, NOS
-    !           DO IB = NOS+1, NOS+NVS
-    !             WRITE(6,*)VT(I,ia,J,ib),VT(J,ib,I,ia),
-    !  &          VT(I,ia,J,ib)-VT(J,ib,I,ia)
-    !           ENDDO
-    !         ENDDO
-    !       ENDDO
-    !     ENDDO
-
-    !     WRITE(6,*) 'PROOF THAT V (COLUMN 1) CHANGED TO VT (COLUMN 2)'
-
-    !     DO I = 1, NOS
-    !       DO IA = NOS+1, NOS+NVS
-    !         DO J = 1, NOS
-    !           DO IB = NOS+1, NOS+NVS
-    !             WRITE(6,*)V(I,ia,J,ib), VT(I,ia,J,ib), V(I,ia,J,ib)-VT(I,ia,J,ib)
-    !           ENDDO
-    !         ENDDO
-    !       ENDDO
-    !     ENDDO
-
-    !   ENDIF
-! ***| END DEBUG
-!  END  99999999999999999999999999999999999999999999999999999999999999999999999
-
-! START 10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10
-! ***| VT_{AB}^{CD}
-      DO IA = NOS+1, NOS+NVS
-        DO IB = NOS+1, NOS+NVS
-          DO IC = NOS+1, NOS+NVS
-            DO ID= NOS+1, NOS+NVS
-! ***| H_N
-              VT(ia,ib,ic,id) = VT(ia,ib,ic,id) + V(ia,ib,ic,id)
-
-! ***| (H_N(T_EXT))_C,OPEN
-              DO M = 1, NOS
-                VT(ia,ib,ic,id) = VT(ia,ib,ic,id) +
-     &          V(ia,ib,M,ic)*T1(M,id)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(ia,ib,ic,id) = VT(ia,ib,ic,id) -
-     &          V(ia,ib,M,id)*T1(M,ic)
-              ENDDO
-
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  VT(ia,ib,ic,id) = VT(ia,ib,ic,id) +
-     &            0.5*V(ia,ib,M,N)*T2(M,N,ic,id)
-                ENDDO
-              ENDDO
-
-! ***| ((T^{DAGGER}_EXT)H_N)_C,OPEN
-              DO M = 1, NOS
-                VT(ic,id,ia,ib) = VT(ic,id,ia,ib) +
-     &          V(M,ic,ia,ib)*T1(M,id)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(ic,id,ia,ib) = VT(ic,id,ia,ib) -
-     &          V(M,id,ia,ib)*T1(M,ic)
-              ENDDO
-
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  VT(ic,id,ia,ib) = VT(ic,id,ia,ib) +
-     &            0.5*V(M,N,ia,ib)*T2(M,N,ic,id)
-                ENDDO
-              ENDDO
-
-! ***| 1/2((T^{DAGGER}_EXT) * (F_N (T_EXT))_C,OPEN))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  DO N = 1, NOS
-                    IF(ia.EQ.ie) THEN
-                      VT(ic,id,ia,ib) = VT(ic,id,ia,ib) +
-     &                0.25*T2(M,N,ic,id)*ENE_ORB(ia)*T2(M,N,ie,ib)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  DO N = 1, NOS
-                    IF(ib.EQ.ie) THEN
-                      VT(ic,id,ia,ib) = VT(ic,id,ia,ib) -
-     &                0.25*T2(M,N,ic,id)*ENE_ORB(ib)*T2(M,N,ie,ia)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO K = 1, NOS
-                DO M = 1, NOS
-                  DO N = 1, NOS
-                    IF(M.EQ.N) THEN
-                      VT(ic,id,ia,ib) = VT(ic,id,ia,ib) -
-     &                0.5*T2(M,K,ic,id)*ENE_ORB(M)*T2(N,K,ia,ib)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-! ***| 1/2(((T^{DAGGER}_EXT)F_N)_C,OPEN * (T_EXT))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  DO N = 1, NOS
-                    IF(ia.EQ.ie) THEN
-                      VT(ia,ib,ic,id) = VT(ia,ib,ic,id) +
-     &                0.25*T2(M,N,ic,id)*ENE_ORB(ia)*T2(M,N,ie,ib)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  DO N = 1, NOS
-                    IF(ib.EQ.ie) THEN
-                      VT(ia,ib,ic,id) = VT(ia,ib,ic,id) -
-     &                0.25*T2(M,N,ic,id)*ENE_ORB(ib)*T2(M,N,ie,ia)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO K = 1, NOS
-                DO M = 1, NOS
-                  DO N = 1, NOS
-                    IF(M.EQ.N) THEN
-                      VT(ia,ib,ic,id) = VT(ia,ib,ic,id) -
-     &                0.5*T2(M,K,ic,id)*ENE_ORB(M)*T2(N,K,ia,ib)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
-
-! ***| DEBUG
-      ! IF(NODEZERO) THEN
-
-      !   DO IA = NOS+1, NOS+NVS
-      !     DO IB = NOS+1, NOS+NVS
-      !       DO IC = NOS+1, NOS+NVS
-      !         DO ID= NOS+1, NOS+NVS
-      !           ZZZ=VT(ia,ib,ic,id)-VT(ic,id,ia,ib)
-      !           IF(abs(ZZZ).GT.(1.0d-17)) THEN
-      !             WRITE(6,*)VT(ia,ib,ic,id),VT(ic,id,ia,ib),ZZZ
-      !           ENDIF
-      !         ENDDO
-      !       ENDDO
-      !     ENDDO
-      !   ENDDO
-
-      !   WRITE(6,*) 'PROOF THAT V (COLUMN 1) CHANGED TO VT (COLUMN 2)'
-
-      !   DO IA = NOS+1, NOS+NVS
-      !     DO IB = NOS+1, NOS+NVS
-      !       DO IC = NOS+1, NOS+NVS
-      !         DO ID= NOS+1, NOS+NVS
-      !           WRITE(6,*)V(ia,ib,ic,id), VT(ia,ib,ic,id), V(ia,ib,ic,id)-VT(ia,ib,ic,id)
-      !         ENDDO
-      !       ENDDO
-      !     ENDDO
-      !   ENDDO
-
-      ! ENDIF
-! ***| END DEBUG
-!  END  10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10-10
-
-! START 11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11
-! ***| VT_{IJ}^{KL}
+         DO J = 1, NOS
+            DO A = NOS+1, NOS+NVS
+               DO B = NOS+1, NOS+NVS
+                  sum = sum + 0.5*V(I,J,A,B)*T1(I,A)*T1(J,B)
+      ENDDO; ENDDO; ENDDO; ENDDO
+      write(*,*)"V-T1(Ext)-T1(Ext) correlation = ",sum
+      sum_total = sum_total + sum
+      sum = 0.0
       DO I = 1, NOS
-        DO J = 1, NOS
-          DO K = 1, NOS
-            DO L = 1, NOS
-! ***| H_N
-              VT(I,J,K,L) = VT(I,J,K,L) + V(I,J,K,L)
-
-! ***| (H_N(T_EXT))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                VT(I,J,K,L) = VT(I,J,K,L) +
-     &          V(ie,J,K,L)*T1(I,ie)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                VT(I,J,K,L) = VT(I,J,K,L) -
-     &          V(ie,I,K,L)*T1(J,ie)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  VT(I,J,K,L) = VT(I,J,K,L) +
-     &            0.5*V(ie,if,K,L)*T2(I,J,ie,if)
-                ENDDO
-              ENDDO
-
-! ***| ((T^{DAGGER}_EXT)H_N)_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                VT(K,L,I,J) = VT(K,L,I,J) +
-     &          V(K,L,ie,J)*T1(I,ie)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                VT(K,L,I,J) = VT(K,L,I,J) -
-     &          V(K,L,ie,I)*T1(J,ie)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  VT(K,L,I,J) = VT(K,L,I,J) +
-     &            0.5*V(K,L,ie,if)*T2(I,J,ie,if)
-                ENDDO
-              ENDDO
-
-! ***| 1/2((T^{DAGGER}_EXT) * (F_N (T_EXT))_C,OPEN))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  DO M = 1, NOS
-                    IF(L.EQ.M) THEN
-                      VT(K,L,I,J) = VT(K,L,I,J) +
-     &                0.25*T2(I,J,ie,if)*ENE_ORB(L)*T2(M,K,ie,if)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  DO M = 1, NOS
-                    IF(K.EQ.M) THEN
-                      VT(K,L,I,J) = VT(K,L,I,J) -
-     &                0.25*T2(I,J,ie,if)*ENE_ORB(K)*T2(M,L,ie,if)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  DO G = NOS+1, NOS+NVS
-                    IF(ie.EQ.if) THEN
-                      VT(K,L,I,J) = VT(K,L,I,J) +
-     &                0.5*T2(I,J,ie,G)*ENE_ORB(ie)*T2(K,L,if,G)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-! ***| 1/2(((T^{DAGGER}_EXT)F_N)_C,OPEN * (T_EXT))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  DO M = 1, NOS
-                    IF(L.EQ.M) THEN
-                      VT(I,J,K,L) = VT(I,J,K,L) +
-     &                0.25*T2(I,J,ie,if)*ENE_ORB(L)*T2(M,K,ie,if)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  DO M = 1, NOS
-                    IF(K.EQ.M) THEN
-                      VT(I,J,K,L) = VT(I,J,K,L) -
-     &                0.25*T2(I,J,ie,if)*ENE_ORB(K)*T2(M,L,ie,if)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  DO G = NOS+1, NOS+NVS
-                    IF(ie.EQ.if) THEN
-                      VT(I,J,K,L) = VT(I,J,K,L) +
-     &                0.5*T2(I,J,ie,G)*ENE_ORB(ie)*T2(K,L,if,G)
-                    ENDIF
-                  ENDDO
-                ENDDO
-              ENDDO
-
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
-
-! ***| DEBUG
-      ! IF(NODEZERO) THEN
-
-      !   DO I = 1, NOS
-      !     DO J = 1, NOS
-      !       DO K = 1, NOS
-      !         DO L = 1, NOS
-      !           ZZZ=VT(I,J,K,L)-VT(K,L,I,J)
-      !           IF(abs(ZZZ).GT.(1.0d-17)) THEN
-      !             WRITE(6,*)VT(I,J,K,L),VT(K,L,I,J),ZZZ
-      !           ENDIF
-      !         ENDDO
-      !       ENDDO
-      !     ENDDO
-      !   ENDDO
-
-      !   WRITE(6,*) 'PROOF THAT V (COLUMN 1) CHANGED TO VT (COLUMN 2)'
-
-      !   DO I = 1, NOS
-      !     DO J = 1, NOS
-      !       DO K = 1, NOS
-      !         DO L = 1, NOS
-      !           WRITE(6,*)V(I,J,K,L), VT(I,J,K,L), V(I,J,K,L)-VT(I,J,K,L)
-      !         ENDDO
-      !       ENDDO
-      !     ENDDO
-      !   ENDDO
-
-      ! ENDIF
-! ***| END DEBUG
-!  END  11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11-11
-
-! START 12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12
-! ***| VT_{AB}^{IJ}
-      DO IA = NOS+1, NOS+NVS
-        DO IB = NOS+1, NOS+NVS
-          DO I = 1, NOS
-            DO J = 1, NOS
-! ***| H_N
-              VT(ia,ib,I,J) = VT(ia,ib,I,J) + V(ia,ib,I,J)
-
-! ***| (H_N(T_EXT))_C,OPEN
-! ***| THERE IS NO CORRESPONDING TERM
-
-! ***| ((T^{DAGGER}_EXT)H_N)_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                VT(I,J,ia,ib) = VT(I,J,ia,ib) +
-     &          V(ia,ib,ie,J)*T1(I,ie)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                VT(I,J,ia,ib) = VT(I,J,ia,ib) -
-     &          V(ia,ib,ie,I)*T1(J,ie)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(I,J,ia,ib) = VT(I,J,ia,ib) +
-     &          V(M,ia,I,J)*T1(M,ib)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(I,J,ia,ib) = VT(I,J,ia,ib) -
-     &          V(M,ib,I,J)*T1(M,ia)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                IF(ia.EQ.ie) THEN
-                  VT(I,J,ia,ib) = VT(I,J,ia,ib) +
-     &            ENE_ORB(ia)*T2(I,J,ie,ib)
-                ENDIF
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                IF(ib.EQ.ie) THEN
-                  VT(I,J,ia,ib) = VT(I,J,ia,ib) -
-     &            ENE_ORB(ib)*T2(I,J,ie,ia)
-                ENDIF
-              ENDDO
-
-              DO M = 1, NOS
-                IF(J.EQ.M) THEN
-                  VT(I,J,ia,ib) = VT(I,J,ia,ib) +
-     &            ENE_ORB(J)*T2(M,I,ia,ib)
-                ENDIF
-              ENDDO
-
-              DO M = 1, NOS
-                IF(I.EQ.M) THEN
-                  VT(I,J,ia,ib) = VT(I,J,ia,ib) -
-     &            ENE_ORB(I)*T2(M,J,ia,ib)
-                ENDIF
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  VT(I,J,ia,ib) = VT(I,J,ia,ib) +
-     &            0.5*V(ia,ib,ie,if)*T2(I,J,ie,if)
-                ENDDO
-              ENDDO
-
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  VT(I,J,ia,ib) = VT(I,J,ia,ib) +
-     &            0.5*V(M,N,I,J)*T2(M,N,ia,ib)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(I,J,ia,ib) = VT(I,J,ia,ib) -
-     &            V(M,ia,ie,J)*T2(M,I,ie,ib)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(I,J,ia,ib) = VT(I,J,ia,ib) +
-     &            V(M,ia,ie,I)*T2(M,J,ie,ib)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(I,J,ia,ib) = VT(I,J,ia,ib) +
-     &            V(M,ib,ie,J)*T2(M,I,ie,ia)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(I,J,ia,ib) = VT(I,J,ia,ib) -
-     &            V(M,ib,ie,I)*T2(M,J,ie,ia)
-                ENDDO
-              ENDDO
-
-! ***| 1/2((T^{DAGGER}_EXT) * (F_N (T_EXT))_C,OPEN))_C,OPEN
-! ***| THERE IS NO CORRESPONDING TERM
-
-! ***| 1/2(((T^{DAGGER}_EXT)F_N)_C,OPEN * (T_EXT))_C,OPEN
-! ***| THERE IS NO CORRESPONDING TERM
-
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
-
-! ***| DEBUG
-      ! IF(NODEZERO) THEN
-
-      !   WRITE(6,*) 'PROOF THAT V (COLUMN 1) CHANGED TO VT (COLUMN 2)'
+         DO J = 1, NOS
+            DO A = NOS+1, NOS+NVS
+               DO B = NOS+1, NOS+NVS
+                  sum = sum + 0.25*V(I,J,A,B)*T2(I,J,A,B)
+      ENDDO; ENDDO; ENDDO; ENDDO
+      write(*,*)"V-T2(Ext) correlation         = ",sum
+      sum_total = sum_total + sum
+      write(*,*)"Total Ext correlation         = ", sum_total
+
+
+      CALL CPU_TIME(TIME_START)
+      CALL HH(NOS,NVS,T1,T2,FOCK,V,DUCC_MODEL,NONHF,HT)
+      CALL HP(NOS,NVS,NVAS,NACTV,T1,T2,FOCK,V,DUCC_MODEL,NONHF,HT)
+      CALL PP(NOS,NVS,NVAS,NACTV,T1,T2,FOCK,V,DUCC_MODEL,NONHF,HT)
+      CALL CPU_TIME(TIME_FINISH)
+      PRINT '("1-BODY TIME = ",f8.3," SECONDS.")',TIME_FINISH-TIME_START
+      CALL CPU_TIME(TIME_START)
+      CALL HHHH(NOS,NVS,T1,T2,FOCK,V,DUCC_MODEL,NONHF,VT)
+      CALL CPU_TIME(TIME_FINISH)
+      PRINT '("  HHHH TIME = ",f8.3," SECONDS.")',TIME_FINISH-TIME_START
+      CALL CPU_TIME(TIME_START)
+      CALL PPPP(NOS,NVS,NVAS,NACTV,T1,T2,FOCK,V,DUCC_MODEL,NONHF,VT)
+      CALL CPU_TIME(TIME_FINISH)
+      PRINT '("  PPPP TIME = ",f8.3," SECONDS.")',TIME_FINISH-TIME_START
+      CALL CPU_TIME(TIME_START)
+      CALL HHHP(NOS,NVS,NVAS,NACTV,T1,T2,FOCK,V,DUCC_MODEL,NONHF,VT)
+      CALL CPU_TIME(TIME_FINISH)
+      PRINT '("  HHHP TIME = ",f8.3," SECONDS.")',TIME_FINISH-TIME_START
+      CALL CPU_TIME(TIME_START)
+      CALL PPPH(NOS,NVS,NVAS,NACTV,T1,T2,FOCK,V,DUCC_MODEL,NONHF,VT)
+      CALL CPU_TIME(TIME_FINISH)
+      PRINT '("  PPPH TIME = ",f8.3," SECONDS.")',TIME_FINISH-TIME_START
+      CALL CPU_TIME(TIME_START)
+      CALL HPHP(NOS,NVS,NVAS,NACTV,T1,T2,FOCK,V,DUCC_MODEL,NONHF,VT)
+      CALL CPU_TIME(TIME_FINISH)
+      PRINT '("  HPHP TIME = ",f8.3," SECONDS.")',TIME_FINISH-TIME_START
+      CALL CPU_TIME(TIME_START)
+      CALL HHPP(NOS,NVS,NVAS,NACTV,T1,T2,FOCK,V,DUCC_MODEL,NONHF,VT)
+      CALL CPU_TIME(TIME_FINISH)
+      PRINT '("  HHPP TIME = ",f8.3," SECONDS.")',TIME_FINISH-TIME_START
+
+!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+C
+C     FINAL CHECK FOR UNITARY and ANTISYMMETRY ****
+C     UNCOMMENTING THE FOLLOWING LOOPS WILL TEST THE UNITARY AND ANTISYMETRY
+C     CHARACTER OF THE TRANSFORMED MATRIX ELEMENTS. IDEALLY, THE FOLLOWING OUGHT
+C     TO BE ZERO OR NEAR ZERO. IT WILL PRINT OUT OTHERWISE. THE THRESHOLD IS SO
+C     THAT IT PRINT OUT 'SOMETHING', BUT THIS WILL BE SMALL IF THERE IS NO PROBLEM.
+C     DEBUG
+C
+      IF(NODEZERO) THEN
+C
+         WRITE(6,*) 'ONE-BODY UNITARY CHECK'
+         DO P = 1, NOS+NVS
+         IF(P.GT.(NOS+NACTV).AND.P.LE.(NOS+NVAS))CYCLE
+         IF(P.GT.(NOS+NVAS+NACTV).AND.P.LE.(NOS+NVS))CYCLE
+            DO Q = 1, NOS+NVS
+         IF(Q.GT.(NOS+NACTV).AND.Q.LE.(NOS+NVAS))CYCLE
+         IF(Q.GT.(NOS+NVAS+NACTV).AND.Q.LE.(NOS+NVS))CYCLE
+               ZZZ=HT(P,Q)-HT(Q,P)
+               IF(abs(ZZZ).GT.(1.0d-12)) THEN
+                  WRITE(6,*)P,Q,ZZZ
+               ENDIF
+         ENDDO; ENDDO
+C
+         WRITE(6,*) 'TWO-BODY UNITARY CHECK'
+C
+         DO P = 1, NOS+NVS
+         IF(P.GT.(NOS+NACTV).AND.P.LE.(NOS+NVAS))CYCLE
+         IF(P.GT.(NOS+NVAS+NACTV).AND.P.LE.(NOS+NVS))CYCLE
+            DO Q = 1, NOS+NVS
+         IF(Q.GT.(NOS+NACTV).AND.Q.LE.(NOS+NVAS))CYCLE
+         IF(Q.GT.(NOS+NVAS+NACTV).AND.Q.LE.(NOS+NVS))CYCLE
+               DO R = 1, NOS+NVS
+         IF(R.GT.(NOS+NACTV).AND.R.LE.(NOS+NVAS))CYCLE
+         IF(R.GT.(NOS+NVAS+NACTV).AND.R.LE.(NOS+NVS))CYCLE
+                  DO S = 1, NOS+NVS
+         IF(S.GT.(NOS+NACTV).AND.S.LE.(NOS+NVAS))CYCLE
+         IF(S.GT.(NOS+NVAS+NACTV).AND.S.LE.(NOS+NVS))CYCLE
+                     ZZZ=VT(P,Q,R,S)-VT(R,S,P,Q)
+                     IF(abs(ZZZ).GT.(1.0d-12)) THEN
+                        WRITE(6,*)P,Q,R,S,ZZZ
+                     ENDIF
+         ENDDO; ENDDO; ENDDO; ENDDO
+C
+         WRITE(6,*) 'TWO-BODY ANTISYMMETRY CHECK'
+         DO P = 1, NOS+NVS
+         IF(P.GT.(NOS+NACTV).AND.P.LE.(NOS+NVAS))CYCLE
+         IF(P.GT.(NOS+NVAS+NACTV).AND.P.LE.(NOS+NVS))CYCLE
+            DO Q = 1, NOS+NVS
+         IF(Q.GT.(NOS+NACTV).AND.Q.LE.(NOS+NVAS))CYCLE
+         IF(Q.GT.(NOS+NVAS+NACTV).AND.Q.LE.(NOS+NVS))CYCLE
+               DO R = 1, NOS+NVS
+         IF(R.GT.(NOS+NACTV).AND.R.LE.(NOS+NVAS))CYCLE
+         IF(R.GT.(NOS+NVAS+NACTV).AND.R.LE.(NOS+NVS))CYCLE
+                  DO S = 1, NOS+NVS
+         IF(S.GT.(NOS+NACTV).AND.S.LE.(NOS+NVAS))CYCLE
+         IF(S.GT.(NOS+NVAS+NACTV).AND.S.LE.(NOS+NVS))CYCLE
+                     ZZZ=VT(P,Q,R,S)+VT(Q,P,R,S)
+                     IF(abs(ZZZ).GT.(1.0d-12)) THEN
+                        WRITE(6,*)P,Q,R,S,ZZZ
+                     ENDIF
+         ENDDO; ENDDO; ENDDO; ENDDO
+C
+      ENDIF
+C     END DEBUG
+C
+C ___________________________________________________________________________________________________________
+C
+      FOCKT=HT
+
+      DO A = NOS+1, NOS+NVS
+        DO B = NOS+1, NOS+NVS
+          DO M = 1, NOS
+            HT(A,B) = HT(A,B) - VT(M,A,M,B)
+      ENDDO; ENDDO; ENDDO
 
-      !   DO IA = NOS+1, NOS+NVS
-      !     DO IB = NOS+1, NOS+NVS
-      !       DO I = 1, NOS
-      !         DO J = 1, NOS
-      !           WRITE(6,*)V(ia,ib,I,J), VT(ia,ib,I,J), V(ia,ib,I,J)-VT(ia,ib,I,J)
-      !         ENDDO
-      !       ENDDO
-      !     ENDDO
-      !   ENDDO
+      DO I = 1, NOS
+        DO A = NOS+1, NOS+NVS
+          DO M = 1, NOS
+            HT(I,A) = HT(I,A) - VT(M,I,M,A)
+      ENDDO; ENDDO; ENDDO
 
-      ! ENDIF
-! ***| END DEBUG
-!  END  12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12-12
+      DO A = NOS+1, NOS+NVS
+        DO I = 1, NOS
+          DO M = 1, NOS
+            HT(A,I) = HT(A,I) - VT(M,A,M,I)
+      ENDDO; ENDDO; ENDDO
 
-! START 13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13
-! ***| VT_{IJ}^{AB}
       DO I = 1, NOS
         DO J = 1, NOS
-          DO IA = NOS+1, NOS+NVS
-            DO IB = NOS+1, NOS+NVS
-! ***| H_N
-              VT(I,J,ia,ib) = VT(I,J,ia,ib) + V(I,J,ia,ib)
-
-! ***| (H_N(T_EXT))_C,OPEN
-              DO IE = NOS+1, NOS+NVS
-                VT(ia,ib,I,J) = VT(ia,ib,I,J) +
-     &          V(ie,J,ia,ib)*T1(I,ie)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                VT(ia,ib,I,J) = VT(ia,ib,I,J) -
-     &          V(ie,I,ia,ib)*T1(J,ie)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(ia,ib,I,J) = VT(ia,ib,I,J) +
-     &          V(I,J,M,ia)*T1(M,ib)
-              ENDDO
-
-              DO M = 1, NOS
-                VT(ia,ib,I,J) = VT(ia,ib,I,J) -
-     &          V(I,J,M,ib)*T1(M,ia)
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                IF(ia.EQ.ie) THEN
-                  VT(ia,ib,I,J) = VT(ia,ib,I,J) +
-     &            ENE_ORB(ia)*T2(I,J,ie,ib)
-                ENDIF
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                IF(ib.EQ.ie) THEN
-                  VT(ia,ib,I,J) = VT(ia,ib,I,J) -
-     &            ENE_ORB(ib)*T2(I,J,ie,ia)
-                ENDIF
-              ENDDO
-
-              DO M = 1, NOS
-                IF(J.EQ.M) THEN
-                  VT(ia,ib,I,J) = VT(ia,ib,I,J) +
-     &            ENE_ORB(J)*T2(M,I,ia,ib)
-                ENDIF
-              ENDDO
-
-              DO M = 1, NOS
-                IF(I.EQ.M) THEN
-                  VT(ia,ib,I,J) = VT(ia,ib,I,J) -
-     &            ENE_ORB(I)*T2(M,J,ia,ib)
-                ENDIF
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO IF = NOS+1, NOS+NVS
-                  VT(ia,ib,I,J) = VT(ia,ib,I,J) +
-     &            0.5*V(ie,if,ia,ib)*T2(I,J,ie,if)
-                ENDDO
-              ENDDO
-
-              DO M = 1, NOS
-                DO N = 1, NOS
-                  VT(ia,ib,I,J) = VT(ia,ib,I,J) +
-     &            0.5*V(I,J,M,N)*T2(M,N,ia,ib)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(ia,ib,I,J) = VT(ia,ib,I,J) -
-     &            V(ie,J,M,ia)*T2(M,I,ie,ib)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(ia,ib,I,J) = VT(ia,ib,I,J) +
-     &            V(ie,I,M,ia)*T2(M,J,ie,ib)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(ia,ib,I,J) = VT(ia,ib,I,J) +
-     &            V(ie,J,M,ib)*T2(M,I,ie,ia)
-                ENDDO
-              ENDDO
-
-              DO IE = NOS+1, NOS+NVS
-                DO M = 1, NOS
-                  VT(ia,ib,I,J) = VT(ia,ib,I,J) -
-     &            V(ie,I,M,ib)*T2(M,J,ie,ia)
-                ENDDO
-              ENDDO
-
-! ***| ((T^{DAGGER}_EXT)H_N)_C,OPEN
-! ***| THERE IS NO CORRESPONDING TERM
-
-! ***| 1/2((T^{DAGGER}_EXT) * (F_N (T_EXT))_C,OPEN))_C,OPEN
-! ***| THERE IS NO CORRESPONDING TERM
-
-! ***| 1/2(((T^{DAGGER}_EXT)F_N)_C,OPEN * (T_EXT))_C,OPEN
-! ***| THERE IS NO CORRESPONDING TERM
-
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
-
-! ***| DEBUG
-      ! IF(NODEZERO) THEN
-
-      !   DO I = 1, NOS
-      !     DO J = 1, NOS
-      !       DO IA = NOS+1, NOS+NVS
-      !         DO IB = NOS+1, NOS+NVS
-      !           ZZZ=VT(I,J,ia,ib)-VT(ia,ib,I,J)
-      !           IF(abs(ZZZ).GT.(1.0d-17)) THEN
-      !             WRITE(6,*)VT(I,J,ia,ib),VT(ia,ib,I,J),ZZZ
-      !           ENDIF
-      !         ENDDO
-      !       ENDDO
-      !     ENDDO
-      !   ENDDO
-
-      !   WRITE(6,*) 'PROOF THAT V (COLUMN 1) CHANGED TO VT (COLUMN 2)'
-
-      !   DO I = 1, NOS
-      !     DO J = 1, NOS
-      !       DO IA = NOS+1, NOS+NVS
-      !         DO IB = NOS+1, NOS+NVS
-      !           WRITE(6,*)V(I,J,ia,ib), VT(I,J,ia,ib), V(I,J,ia,ib)-VT(I,J,ia,ib)
-      !         ENDDO
-      !       ENDDO
-      !     ENDDO
-      !   ENDDO
-
-      ! ENDIF
-! ***| END DEBUG
-!  END  13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13-13
-
-!***********************************************************************************
-!***********************************************************************************
-!***********************************************************************************
-!***********************************************************************************
-!***********************************************************************************
-
-! ***| FINAL CHECK FOR UNITARY and ANTISYMMETRY ****
-! ***| UNCOMMENTING THE FOLLOWING LOOPS WILL TEST THE UNITARY AND ANTISYMETRY
-! ***| CHARACTER OF THE TRANSFORMED MATRIX ELEMENTS. IDEALLY, THE FOLLOWING OUGHT
-! ***| TO BE ZERO OR NEAR ZERO. IT WILL PRINT OUT OTHERWISE. THE THRESHOLD IS SO
-! ***| THAT IT PRINT OUT 'SOMETHING', BUT THIS WILL BE SMALL IF THERE IS NO PROBLEM.
-! ***| DEBUG
-      ! IF(NODEZERO) THEN
-
-      !   WRITE(6,*) 'ONE-BODY UNITARY CHECK'
-      !   DO P = 1, NOS+NVS
-      !     DO Q = 1, NOS+NVS
-      !       ZZZ=HT(P,Q)-HT(Q,P)
-      !       IF(abs(ZZZ).GT.(1.0d-16)) THEN
-      !         WRITE(6,*)P,Q,ZZZ
-      !       ENDIF
-      !     ENDDO
-      !   ENDDO
-
-      !   WRITE(6,*) 'TWO-BODY UNITARY CHECK'
-
-      !   DO P = 1, NOS+NVS
-      !     DO Q = 1, NOS+NVS
-      !       DO R = 1, NOS+NVS
-      !         DO S = 1, NOS+NVS
-      !           ZZZ=VT(P,Q,R,S)-VT(R,S,P,Q)
-      !           IF(abs(ZZZ).GT.(1.0d-16)) THEN
-      !             WRITE(6,*)P,Q,R,S,ZZZ
-      !           ENDIF
-      !         ENDDO
-      !       ENDDO
-      !     ENDDO
-      !   ENDDO
-
-      !   WRITE(6,*) 'TWO-BODY ANTISYMMETRY CHECK'
-      !   DO P = 1, NOS+NVS
-      !     DO Q = 1, NOS+NVS
-      !       DO R = 1, NOS+NVS
-      !         DO S = 1, NOS+NVS
-      !           ZZZ=VT(P,Q,R,S)+VT(Q,P,R,S)
-      !           IF(abs(ZZZ).GT.(1.0d-16)) THEN
-      !             WRITE(6,*)P,Q,R,S,ZZZ
-      !           ENDIF
-      !         ENDDO
-      !       ENDDO
-      !     ENDDO
-      !   ENDDO
-
-      ! ENDIF
-! ***| END DEBUG
-
-!***********************************************************************************
-!***********************************************************************************
-!***********************************************************************************
-! ***| DEBUG
-      ! IF(NODEZERO) THEN
-
-      !   WRITE(6,*) 'DIAGONALS OF THE TRANSFORMED FOCK MATRIX'
-      !   DO P = 1, NOS+NVS
-      !       WRITE(6,*)P,HT(P,P)
-      !   ENDDO
-
-      ! ENDIF
-! ***| END DEBUG
-!***********************************************************************************
-!***********************************************************************************
-!***********************************************************************************
-
-      !  FOCKT=HT
-
-       DO IA = NOS+1, NOS+NVS
-         DO IB = NOS+1, NOS+NVS
-           DO M = 1, NOS
-             HT(ia,ib) = HT(ia,ib) - VT(M,ia,M,ib)
-           ENDDO
-         ENDDO
-       ENDDO
-
-       DO I = 1, NOS
-         DO IA = NOS+1, NOS+NVS
-           DO M = 1, NOS
-             HT(I,ia) = HT(I,ia) - VT(M,I,M,ia)
-           ENDDO
-         ENDDO
-       ENDDO
-
-       DO IA = NOS+1, NOS+NVS
-         DO I = 1, NOS
-           DO M = 1, NOS
-             HT(ia,I) = HT(ia,I) - VT(M,ia,M,I)
-           ENDDO
-         ENDDO
-       ENDDO
-
-       DO I = 1, NOS
-         DO J = 1, NOS
-           DO M = 1, NOS
-             HT(I,J) = HT(I,J) - VT(M,I,M,J)
-           ENDDO
-         ENDDO
-       ENDDO
-
-! ***| DEBUG
-! ***| THERE IS AN EASY TEST TO CHECK THAT HT(P,Q) = HT(P,Q) - VT(M,P,M,Q)
-! ***| TERMS ABOVE ARE CORRECT (FOR THE MOST PART). MAKE ALL VIRTUAL ORBITALS ACTIVE.
-! ***| THE ABOVE LINES THEN CORRESPOND TO FOCK MATRIX ELEMENTS MINUS THE EFFECTIVE
-! ***| ONE-ELECTRON MATRIX ELEMENTS WHICH SHOULD GIVE THE TRUE ONE-BODY MATRIX
-! ***| ELEMENTS (HT(P,Q)-H(P,Q) ~= 0)
-      ! IF(NODEZERO) THEN
-
-      !   WRITE(6,*) 'DIAGONALS OF THE BARE FOCK MATRIX'
-      !   DO P = 1, NOS+NVS
-      !       WRITE(6,*)P,ENE_ORB(P)
-      !   ENDDO
-
-      !   WRITE(6,*) ' HT (COLUMN 1) VS H (COLUMN 2) AND THE DIFFERENCE'
-      !   DO P = 1, NOS+NVS
-      !     DO Q = 1, NOS+NVS
-      !       WRITE(6,*)P,Q,HT(P,Q),H(P,Q),HT(P,Q)-H(P,Q)
-      !     ENDDO
-      !   ENDDO
-
-      ! ENDIF
-! ***| END DEBUG
-
-
-
-! ***|  _______   _______   ______  __    __  ________
-! ***| |       \ |       \ |      \|  \  |  \|        \
-! ***| | $$$$$$$\| $$$$$$$\ \$$$$$$| $$\ | $$ \$$$$$$$$
-! ***| | $$__/ $$| $$__| $$  | $$  | $$$\| $$   | $$
-! ***| | $$    $$| $$    $$  | $$  | $$$$\ $$   | $$
-! ***| | $$$$$$$ | $$$$$$$\  | $$  | $$\$$ $$   | $$
-! ***| | $$      | $$  | $$ _| $$_ | $$ \$$$$   | $$
-! ***| | $$      | $$  | $$|   $$ \| $$  \$$$   | $$
-! ***|  \$$       \$$   \$$ \$$$$$$ \$$   \$$    \$$
-
-! ***|  THIS IS SET UP WITH ALL OCCUPIED ORBITALS BEING ACTIVE ALONG WITH
-! ***|  A SUBSET OF VIRTUALS, WHICH IS INDICATED BY THE INPUT VARIABLE NACTV
-! ***|  AND COUNTED STARTING AT THE LOWEST ENERGY UNOCCUPIED ORBITAL.
-
-! ***| PRINTING ONLY HT(ALPHA,ALPHA)
-! ***| PRINTING ONLY VT(ALPHA,BETA,ALPHA,BETA)
-
-! ***| PRINTING THRESHOLD
+          DO M = 1, NOS
+            HT(I,J) = HT(I,J) - VT(M,I,M,J)
+      ENDDO; ENDDO; ENDDO
+C
+C ___________________________________________________________________________________________________________
+C  _______   _______   ______  __    __  ________
+C |       \ |       \ |      \|  \  |  \|        \
+C | $$$$$$$\| $$$$$$$\ \$$$$$$| $$\ | $$ \$$$$$$$$
+C | $$__/ $$| $$__| $$  | $$  | $$$\| $$   | $$
+C | $$    $$| $$    $$  | $$  | $$$$\ $$   | $$
+C | $$$$$$$ | $$$$$$$\  | $$  | $$\$$ $$   | $$
+C | $$      | $$  | $$ _| $$_ | $$ \$$$$   | $$
+C | $$      | $$  | $$|   $$ \| $$  \$$$   | $$
+C  \$$       \$$   \$$ \$$$$$$ \$$   \$$    \$$
+
+C  THIS IS SET UP WITH ALL OCCUPIED ORBITALS BEING ACTIVE ALONG WITH
+C  A SUBSET OF VIRTUALS, WHICH IS INDICATED BY THE INPUT VARIABLE NACTV
+C  AND COUNTED STARTING AT THE LOWEST ENERGY UNOCCUPIED ORBITAL.
+
+! 900   CONTINUE
+C PRINTING THRESHOLD
       PTHRESH = 1.0d-10
 
-! ***| SPIN ORBITAL TO ORBITAL TRANSFORM. USED WHEN PRINTING.
+C SPIN ORBITAL TO ORBITAL TRANSFORM. USED WHEN PRINTING.
 
       Q = 0
 
@@ -2374,9 +447,9 @@ subroutine ducc(rtdb,d_t1,k_t1_offset,d_t2,k_t2_offset,
         TRANSFORM(Q) = P-NOS-NVAS+NOAS
       ENDDO
 
-! ***|  ACTINDEX1 IS AN ARRAY TO TEST IF A SET OF INDICES {P,Q} CONTAIN
-! ***|  AT LEAST ONE EXTERNAL(INACTIVE) INDEX. IF SO, THEN THAT SET OF
-! ***|  INDICES IS 'EXTERNAL' AND ACTINDEX1=1, ELSE ACTINDEX1=0.
+C ACTINDEX1 IS AN ARRAY TO TEST IF A SET OF INDICES {P,Q} CONTAIN
+C AT LEAST ONE EXTERNAL(INACTIVE) INDEX. IF SO, THEN THAT SET OF
+C INDICES IS 'EXTERNAL' AND ACTINDEX1=1, ELSE ACTINDEX1=0.
 
       ACTINDEX1 = 0
 
@@ -2386,113 +459,96 @@ subroutine ducc(rtdb,d_t1,k_t1_offset,d_t2,k_t2_offset,
           IF(Q.GT.(NOS+NACTV).AND.Q.LE.(NOS+NVAS))ACTINDEX1(P,Q)=1
           IF(P.GT.(NOS+NVAS+NACTV).AND.P.LE.(NOS+NVS))ACTINDEX1(P,Q)=1
           IF(Q.GT.(NOS+NVAS+NACTV).AND.Q.LE.(NOS+NVS))ACTINDEX1(P,Q)=1
-        ENDDO
-      ENDDO
+      ENDDO; ENDDO
 
       PRINTINDEX1 = 0
 
       DO P = 1, NOS+NVS
         DO Q = 1, NOS+NVS
-! ***| SKIP PRINTING IF P OR Q IS EXTERNAL
+C SKIP PRINTING IF P OR Q IS EXTERNAL
           IF(ACTINDEX1(P,Q).EQ.1)PRINTINDEX1(P,Q)=1
-! ***| SKIP PRINTING IF P OR Q IS BETA
+C SKIP PRINTING IF P OR Q IS BETA
           IF(P.GT.NOAS.AND.P.LE.NOS)PRINTINDEX1(P,Q)=1
           IF(Q.GT.NOAS.AND.Q.LE.NOS)PRINTINDEX1(P,Q)=1
           IF(P.GT.NOS+NVAS)PRINTINDEX1(P,Q)=1
           IF(Q.GT.NOS+NVAS)PRINTINDEX1(P,Q)=1
-        ENDDO
-      ENDDO
-
-!      IF(NODEZERO) THEN
-!       WRITE(6,*)'TRANSFORMED ~FOCK~ MATRIX'
-!       CALL UTIL_FLUSH(6)
-!      ENDIF
-!
-!      DO P = 1, NOS+NVS
-!        DO Q = 1, NOS+NVS
-!          IF(PRINTINDEX1(P,Q).EQ.1)CYCLE
-!          IF(abs(FOCKT(P,Q)).GT.PTHRESH)THEN
-!             IF(NODEZERO) THEN
-!               WRITE(6,'(2I5,3X,F18.10)')
-!     &         TRANSFORM(P),TRANSFORM(Q),FOCKT(P,Q)
-!               CALL UTIL_FLUSH(6)
-!             ENDIF
-!          ENDIF
-!        ENDDO
-!      ENDDO
+      ENDDO; ENDDO
 
       IF(NODEZERO) THEN
-       WRITE(6,*)'begin_one_electron_integrals'
-       CALL UTIL_FLUSH(6)
+        WRITE(6,*)'TRANSFORMED ~FOCK~ MATRIX'
+        CALL UTIL_FLUSH(6)
       ENDIF
 
       DO P = 1, NOS+NVS
         DO Q = 1, NOS+NVS
           IF(PRINTINDEX1(P,Q).EQ.1)CYCLE
-          IF(abs(HT(P,Q)).GT.PTHRESH)THEN
-            if(oprint_qa) then
+          IF(abs(FOCKT(P,Q)).GT.PTHRESH)THEN
              IF(NODEZERO) THEN
-               WRITE(6,'(A,2I5,3X,F18.10)')
-     &         '1-e int ',TRANSFORM(P),TRANSFORM(Q),HT(P,Q)
-           else
                WRITE(6,'(2I5,3X,F18.10)')
-     &         TRANSFORM(P),TRANSFORM(Q),HT(P,Q)
-           endif
+     &         TRANSFORM(P),TRANSFORM(Q),FOCKT(P,Q)
                CALL UTIL_FLUSH(6)
              ENDIF
           ENDIF
-        ENDDO
-      ENDDO
+      ENDDO; ENDDO
+
+      IF(NODEZERO) THEN
+        WRITE(6,*)'begin_one_electron_integrals'
+        CALL UTIL_FLUSH(6)
+      ENDIF
+
+      DO P = 1, NOS+NVS
+        DO Q = 1, NOS+NVS
+          IF(PRINTINDEX1(P,Q).EQ.1)CYCLE
+          IF(abs(HT(P,Q)).GT.PTHRESH)THEN
+            IF(NODEZERO) THEN
+              WRITE(6,'(2I5,3X,F18.10)')
+     &        TRANSFORM(P),TRANSFORM(Q),HT(P,Q)
+              CALL UTIL_FLUSH(6)
+            ENDIF
+          ENDIF
+      ENDDO; ENDDO
 
       IF(NODEZERO) THEN
-       WRITE(6,*)'end_one_electron_integrals'
-       CALL UTIL_FLUSH(6)
+        WRITE(6,*)'end_one_electron_integrals'
+        CALL UTIL_FLUSH(6)
       ENDIF
 
-! ***|  ACTINDEX2 IS AN ARRAY TO TEST IF A SET OF INDICES {P,Q,R,S} CONTAIN
-! ***|  AT LEAST ONE EXTERNAL(INACTIVE) INDEX. IF SO, THEN THAT SET OF
-! ***|  INDICES IS 'EXTERNAL' AND ACTINDEX2=1, ELSE ACTINDEX2=0.
+C ACTINDEX2 IS AN ARRAY TO TEST IF A SET OF INDICES {P,Q,R,S} CONTAIN
+C AT LEAST ONE EXTERNAL(INACTIVE) INDEX. IF SO, THEN THAT SET OF
+C INDICES IS 'EXTERNAL' AND ACTINDEX2=1, ELSE ACTINDEX2=0.
 
       DO P = 1, NOS+NVS
         DO Q = 1, NOS+NVS
           DO R = 1, NOS+NVS
             DO S = 1, NOS+NVS
-      actindex2(p,q,r,s)=(P.GT.(NOS+NACTV).AND.P.LE.(NOS+NVAS)).or.
-     O              (Q.GT.(NOS+NACTV).AND.Q.LE.(NOS+NVAS)).or.
-     O              (R.GT.(NOS+NACTV).AND.R.LE.(NOS+NVAS)).or.
-     O              (S.GT.(NOS+NACTV).AND.S.LE.(NOS+NVAS)).or.
-     O              (P.GT.(NOS+NVAS+NACTV).AND.P.LE.(NOS+NVS)).or.
-     O              (Q.GT.(NOS+NVAS+NACTV).AND.Q.LE.(NOS+NVS)).or.
-     O              (R.GT.(NOS+NVAS+NACTV).AND.R.LE.(NOS+NVS)).or.
+      ACTINDEX2(P,Q,R,S)=(P.GT.(NOS+NACTV).AND.P.LE.(NOS+NVAS)).OR.
+     O              (Q.GT.(NOS+NACTV).AND.Q.LE.(NOS+NVAS)).OR.
+     O              (R.GT.(NOS+NACTV).AND.R.LE.(NOS+NVAS)).OR.
+     O              (S.GT.(NOS+NACTV).AND.S.LE.(NOS+NVAS)).OR.
+     O              (P.GT.(NOS+NVAS+NACTV).AND.P.LE.(NOS+NVS)).OR.
+     O              (Q.GT.(NOS+NVAS+NACTV).AND.Q.LE.(NOS+NVS)).OR.
+     O              (R.GT.(NOS+NVAS+NACTV).AND.R.LE.(NOS+NVS)).OR.
      O              (S.GT.(NOS+NVAS+NACTV).AND.S.LE.(NOS+NVS))
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
+      ENDDO; ENDDO; ENDDO; ENDDO
 
 
       DO P = 1, NOS+NVS
         DO R = 1, NOS+NVS
           DO Q = 1, NOS+NVS
             DO S = 1, NOS+NVS
-!     ***| SKIP PRINTING IF P, Q, R, OR S IS EXTERNAL
-               printindex2(p,q,r,s)=ACTINDEX2(P,Q,R,S).or.
-! ***| SKIP PRINTING IF P OR R IS BETA
-     O              (P.GT.NOAS.AND.P.LE.NOS).or.
-     O              (R.GT.NOAS.AND.R.LE.NOS).or.
-     O              (P.GT.NOS+NVAS).or.
-     O              (R.GT.NOS+NVAS).or.
-! ***| SKIP PRINTING IF Q OR S IS ALPHA
-     O              (Q.LE.NOAS).or.
-     O              (S.LE.NOAS).or.
-     O              (Q.GT.NOS.AND.Q.LE.NOS+NVAS).or.
+C SKIP PRINTING IF P, Q, R, OR S IS EXTERNAL
+               PRINTINDEX2(P,Q,R,S)=ACTINDEX2(P,Q,R,S).OR.
+C SKIP PRINTING IF P OR R IS BETA
+     O              (P.GT.NOAS.AND.P.LE.NOS).OR.
+     O              (R.GT.NOAS.AND.R.LE.NOS).OR.
+     O              (P.GT.NOS+NVAS).OR.
+     O              (R.GT.NOS+NVAS).OR.
+C SKIP PRINTING IF Q OR S IS ALPHA
+     O              (Q.LE.NOAS).OR.
+     O              (S.LE.NOAS).OR.
+     O              (Q.GT.NOS.AND.Q.LE.NOS+NVAS).OR.
      O              (S.GT.NOS.AND.S.LE.NOS+NVAS)
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
-
-! ***| THE ORDER OF INDICES IS SPECIFIC QDK YAML FILE
+      ENDDO; ENDDO; ENDDO; ENDDO
 
       IF(NODEZERO) THEN
         WRITE(6,*)'begin_two_electron_integrals'
@@ -2512,10 +568,7 @@ subroutine ducc(rtdb,d_t1,k_t1_offset,d_t2,k_t2_offset,
                    CALL UTIL_FLUSH(6)
                  ENDIF
               ENDIF
-            ENDDO
-          ENDDO
-        ENDDO
-      ENDDO
+      ENDDO; ENDDO; ENDDO; ENDDO
 
       IF(NODEZERO) THEN
         WRITE(6,*)'end_two_electron_integrals'
@@ -2523,90 +576,44 @@ subroutine ducc(rtdb,d_t1,k_t1_offset,d_t2,k_t2_offset,
       ENDIF
 
 
-
-
-
-
-! ! ***| NICK'S PRINTING FOR CCSDTQ
-!       IF(NODEZERO) THEN
-!         WRITE(6,*)'onebody.inp'
-!         CALL UTIL_FLUSH(6)
-!       ENDIF
-!       I=0
-!       DO P = 1, NOS+NVS
-!         DO Q = 1, P
-!           IF(PRINTINDEX1(P,Q).EQ.1)CYCLE
-!           I=I+1
-!              IF(NODEZERO) THEN
-!                WRITE(6,'(F18.10,3X,I3)')
-!      &         HT(P,Q),I
-!                CALL UTIL_FLUSH(6)
-!              ENDIF
-!         ENDDO
-!       ENDDO
-
-!       IF(NODEZERO) THEN
-!         WRITE(6,*)'twobody.inp'
-!         CALL UTIL_FLUSH(6)
-!       ENDIF
-!       DO P = 1, NOS+NVS
-!           DO R = 1, NOS+NVS
-!         DO Q = 1, NOS+NVS
-!             DO S = 1, NOS+NVS
-!               IF(PRINTINDEX2(P,Q,R,S))CYCLE
-!               IF(abs(VT(P,Q,R,S)).GT.PTHRESH)THEN
-!                  IF(NODEZERO) THEN
-!                    WRITE(6,'(4I5,2X,F18.10)')TRANSFORM(P),
-!      &             TRANSFORM(R),TRANSFORM(Q),TRANSFORM(S),VT(P,Q,R,S)
-!                    CALL UTIL_FLUSH(6)
-!                  ENDIF
-!               ENDIF
-!             ENDDO
-!           ENDDO
-!         ENDDO
-!       ENDDO
-
-! ! ***| PRINTING FOR DMRG
-!       IF(NODEZERO) THEN
-!         WRITE(6,*)'fcidump'
-!         CALL UTIL_FLUSH(6)
-!       ENDIF
-!       DO P = 1, NOS+NVS
-!         DO R = 1, NOS+NVS
-!           DO Q = 1, NOS+NVS
-!             DO S = 1, NOS+NVS
-!               IF(PRINTINDEX2(P,Q,R,S))CYCLE
-!               IF(abs(VT(P,Q,R,S)).GT.PTHRESH)THEN
-!                  IF(NODEZERO) THEN
-!                    WRITE(6,'(F18.10,2X,4I4)')VT(P,Q,R,S),TRANSFORM(P),
-!      &             TRANSFORM(R),TRANSFORM(Q),TRANSFORM(S)
-!                    CALL UTIL_FLUSH(6)
-!                  ENDIF
-!               ENDIF
-!             ENDDO
-!           ENDDO
-!         ENDDO
-!       ENDDO
-!       DO P = 1, NOS+NVS
-!         DO Q = 1, NOS+NVS
-!           IF(PRINTINDEX1(P,Q).EQ.1)CYCLE
-!           IF(abs(HT(P,Q)).GT.PTHRESH)THEN
-!              IF(NODEZERO) THEN
-!                WRITE(6,'(F18.10,2X,4I4)')
-!      &         HT(P,Q),TRANSFORM(P),TRANSFORM(Q),0,0
-!                CALL UTIL_FLUSH(6)
-!              ENDIF
-!           ENDIF
-!         ENDDO
-!       ENDDO
-c 
+C ADDITIONAL PRINTING
+C ___________________________________________________________________________________________________________
+C PRINTING FOR EXTERNAL CCSDTQ
+C   !    IF(NODEZERO) THEN
+C   !      WRITE(6,*)'onebody.inp'
+C   !      CALL UTIL_FLUSH(6)
+C   !    ENDIF
+C
+C      I=0
+C      DO P = 1, NOS+NVS
+C        DO Q = 1, P
+C          IF(PRINTINDEX1(P,Q).EQ.1)CYCLE
+C          I=I+1
+C          IF(NODEZERO) THEN
+C            WRITE(990,'(F18.10,3X,I3)')
+C     &      HT(P,Q),I
+C            CALL UTIL_FLUSH(6)
+C          ENDIF
+C      ENDDO; ENDDO
+C
+C   !    IF(NODEZERO) THEN
+C   !      WRITE(6,*)'twobody.inp'
+C   !      CALL UTIL_FLUSH(6)
+C   !    ENDIF
+C      DO P = 1, NOS+NVS
+C        DO R = 1, NOS+NVS
+C          DO Q = 1, NOS+NVS
+C            DO S = 1, NOS+NVS
+C              IF(PRINTINDEX2(P,Q,R,S))CYCLE
+C              IF(abs(VT(P,Q,R,S)).GT.PTHRESH)THEN
+C                IF(NODEZERO) THEN
+C                  WRITE(991,'(4I5,2X,F18.10)')TRANSFORM(P),
+C     &            TRANSFORM(R),TRANSFORM(Q),TRANSFORM(S),VT(P,Q,R,S)
+C                  CALL UTIL_FLUSH(6)
+C                ENDIF
+C              ENDIF
+C      ENDDO; ENDDO; ENDDO; ENDDO
+c
       return
       end
 c
-c
-c
-c
-c
-c
-c
-
diff --git a/src/tce/ducc/hh.F b/src/tce/ducc/hh.F
new file mode 100644
index 00000000000..37c875d68f4
--- /dev/null
+++ b/src/tce/ducc/hh.F
@@ -0,0 +1,1959 @@
+      SUBROUTINE HH(NOS,NVS,T1,T2,FOCK,V,DUCC_MODEL,NONHF,HT)
+#ifndef OPTIMIZE_DUCC
+CDIR$ OPTIMIZE: 2
+#endif
+      IMPLICIT NONE
+      INTEGER          :: A, B, C, D   ! FIXED VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: E, F, G, H   ! FREE VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: I, J, K, L   ! FIXED OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: M, N, O, P   ! FREE OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: NOS, NVS     ! # OF OCCUPIED/VIRTUAL SPINORBITALS
+      INTEGER          :: DUCC_MODEL
+      LOGICAL          :: NONHF
+      DOUBLE PRECISION :: FOCK(NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: V(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: HT(NOS+NVS,NOS+NVS)                 ! TRANSFORMED 1E- INTEGRALS
+C
+C     CLUSTER OPERATORS: OCCUPIED IS NUMBERED 1--NOS AND VIRTUAL IS NUMBERED (NOS+1)--(NOS+NVS)
+      DOUBLE PRECISION :: T1(NOS,NOS+1:NOS+NVS)                   ! (OCCUPIED,VIRTUAL)
+      DOUBLE PRECISION :: T2(NOS,NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS) ! (OCCUPIED,OCCUPIED,VIRTUAL,VIRTUAL)
+C
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVO2(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV2(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOV(:,:,:,:)
+C
+!
+c     1*F{ji}
+c      Commutator = 0, PT Order = 0
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        HT(j,i) = HT(j,i) + FOCK(j,i)
+        ENDDO; ENDDO
+        ENDIF
+!
+c     -1/2*V{mejf}*T2{eifm}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) -
+     &  (1.0/2.0)*V(m,j,e,f)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     -1/2*T2+{mejf}*V{eifm}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) -
+     &  (1.0/2.0)*T2(m,j,e,f)*V(e,f,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1*T1+{je}*F{ei}
+c      Commutator = 1, PT Order = 2
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     & T1(j,e)*FOCK(e,i)
+        ENDDO; ENDDO; ENDDO
+        ENDIF
+        ENDIF
+!
+c     1*F{je}*T1{ei}
+c      Commutator = 1, PT Order = 2
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     & FOCK(j,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        ENDIF
+        ENDIF
+!
+c     -1*V{mije}*T1{em}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) -
+     &  (1.0)*V(m,j,i,e)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     -1*T1+{me}*V{eijm}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) -
+     &  (1.0)*T1(m,e)*V(e,j,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1/2*( (T2+{mejf}*F{nm}) * T2{eifn})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(e,j,f,n) = INTERMVOVO(e,j,f,n) +
+     & (1.0/2.0)*T2(m,j,e,f)*FOCK(n,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVOVO(e,j,f,n)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1*( (T2+{mejf}*F{eg}) * T2{figm})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVV(m,j,f,g) = INTERMOOVV(m,j,f,g) +
+     & T2(m,j,e,f)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOOVV(m,j,f,g)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{eifn}) * F{jm})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) -
+     &  (1.0/4.0)*T2(m,n,e,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOO(m,i)*FOCK(j,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/4*( (T2+{mejf}*T2{emfn}) * F{ni})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(j,n) = INTERMOO(j,n) -
+     &  (1.0/4.0)*T2(m,j,e,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOO(j,n)*FOCK(n,i)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1*( (T2+{mejf}*V{emng}) * T2{fign})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(j,f,n,g) = INTERMOVOV(j,f,n,g) +
+     & T2(m,j,e,f)*V(e,n,m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOVOV(j,f,n,g)*T2(i,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1*( (T2+{mejf}*T2{fmgn}) * V{eing})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOVO(e,j,g,n) = INTERMVOVO(e,j,g,n) -
+     &  (1.0)*T2(m,j,e,f)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVOVO(e,j,g,n)*V(e,n,i,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     -1*( (T2+{menf}*V{emjg}) * T2{fign})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(n,f,j,g) = INTERMOVOV(n,f,j,g) -
+     &  (1.0)*T2(m,n,e,f)*V(e,j,m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOVOV(n,f,j,g)*T2(i,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1/2*( (T2+{menf}*T2{enfo}) * V{oijm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,o) = INTERMOO(m,o) -
+     &  (1.0/2.0)*T2(m,n,e,f)*T2(n,o,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOO(m,o)*V(o,j,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/4*( (T2+{mejf}*T2{enfo}) * V{niom})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,j,n,o) = INTERMOOOO(m,j,n,o) -
+     &  (1.0/4.0)*T2(m,j,e,f)*T2(n,o,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOOOO(m,j,n,o)*V(n,o,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{eifo}) * V{omjn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,n,i,o) = INTERMOOOO(m,n,i,o) -
+     &  (1.0/4.0)*T2(m,n,e,f)*T2(i,o,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOOOO(m,n,i,o)*V(o,j,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     1/2*( (T2+{menf}*T2{fmgn}) * V{eijg})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVV(e,g) = INTERMVV(e,g) +
+     & (1.0/2.0)*T2(m,n,e,f)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVV(e,g)*V(e,j,i,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1/4*( (T2+{mejf}*V{egfh}) * T2{gihm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        DO  h  = NOS+1, NOS+NVS
+        INTERMOOVV(m,j,g,h) = INTERMOOVV(m,j,g,h) -
+     &  (1.0/4.0)*T2(m,j,e,f)*V(e,f,g,h)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        DO  h  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOOVV(m,j,g,h)*T2(i,m,g,h)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+!
+c     1/2*( (F{mf}*T2{eifm}) * T1+{je})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,i) = INTERMVO(e,i) +
+     & (1.0/2.0)*FOCK(m,f)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVO(e,i)*T1(j,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( (T1+{me}*T2{eifm}) * F{jf})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) -
+     &  (1.0/2.0)*T1(m,e)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(i,f)*FOCK(j,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( (T2+{mejf}*T1{fm}) * F{ei})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,j) = INTERMVO(e,j) -
+     &  (1.0/2.0)*T2(m,j,e,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVO(e,j)*FOCK(e,i)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+        ENDIF
+!
+c     1/2*( (T2+{mejf}*F{em}) * T1{fi})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) +
+     & (1.0/2.0)*T2(m,j,e,f)*FOCK(e,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(j,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( (T1+{me}*T1{ei}) * F{jm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/3, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) -
+     &  (1.0/2.0)*T1(m,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOO(m,i)*FOCK(j,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/2*( (T1+{je}*T1{em}) * F{mi})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/3, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(j,m) = INTERMOO(j,m) -
+     &  (1.0/2.0)*T1(j,e)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOO(j,m)*FOCK(m,i)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1*( (T1+{je}*F{ef}) * T1{fi})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/3, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) +
+     & T1(j,e)*FOCK(e,f)
+        ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(j,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     -1/2*( (T1+{me}*T2{emfn}) * V{nijf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(f,n) = INTERMVO(f,n) -
+     &  (1.0/2.0)*T1(m,e)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVO(f,n)*V(n,j,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     1*( (T1+{me}*T2{eifn}) * V{nmjf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,i,f,n) = INTERMOOVO(m,i,f,n) +
+     & T1(m,e)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOOVO(m,i,f,n)*V(n,j,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     -1/2*( (V{eifg}*T1{gm}) * T2+{mejf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOVO(e,i,f,m) = INTERMVOVO(e,i,f,m) -
+     &  (1.0/2.0)*V(e,f,i,g)*T1(m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVOVO(e,i,f,m)*T2(m,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1/2*( (V{efmg}*T2{figm}) * T1+{je})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(e,i) = INTERMVO(e,i) +
+     & (1.0/2.0)*V(e,m,f,g)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVO(e,i)*T1(j,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     -1/2*( (T1+{me}*V{efjg}) * T2{figm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(m,f,j,g) = INTERMOVOV(m,f,j,g) -
+     &  (1.0/2.0)*T1(m,e)*V(e,j,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOVOV(m,f,j,g)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1/4*( (V{minf}*T2{emfn}) * T1+{je})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,e) = INTERMOV(i,e) -
+     &  (1.0/4.0)*V(m,n,i,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(i,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/2*( (T2+{mejf}*V{emfg}) * T1{gi})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(j,g) = INTERMOV(j,g) +
+     & (1.0/2.0)*T2(m,j,e,f)*V(e,f,m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(j,g)*T1(i,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1*( (T2+{mejf}*T1{fn}) * V{einm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(m,e,j,n) = INTERMOVOO(m,e,j,n) +
+     & T2(m,j,e,f)*T1(n,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOVOO(m,e,j,n)*V(e,n,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     -1/2*( (T2+{menf}*T1{fn}) * V{eijm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(m,e) = INTERMOV(m,e) -
+     &  (1.0/2.0)*T2(m,n,e,f)*T1(n,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(m,e)*V(e,j,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*V{emjn}) * T1{fi})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(f,j) = INTERMVO(f,j) -
+     &  (1.0/4.0)*T2(m,n,e,f)*V(e,j,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVO(f,j)*T1(i,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     -1*( (T1+{me}*V{eifm}) * T1+{jf})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) -
+     &  (1.0)*T1(m,e)*V(e,f,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(i,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1*( (T1+{me}*T1{en}) * V{nijm})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,n) = INTERMOO(m,n) +
+     & T1(m,e)*T1(n,e)
+        ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOO(m,n)*V(n,j,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1*( (V{mejf}*T1{fm}) * T1{ei})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,j) = INTERMVO(e,j) -
+     &  (1.0)*V(m,j,e,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVO(e,j)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     -1*( (T1+{me}*T1{fm}) * V{eijf})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,f) = INTERMVV(e,f) -
+     &  (1.0)*T1(m,e)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVV(e,f)*V(e,j,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1*( (T1+{me}*V{emjf}) * T1{fi})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) +
+     & T1(m,e)*V(e,j,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(j,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1*( (V{eimf}*T1{fm}) * T1+{je})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,i) = INTERMVO(e,i) +
+     & V(e,m,i,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVO(e,i)*T1(j,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     1/6*( ( (T2+{mejf}*T1{em}) * T2{fign}) * F{ng})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) +
+     & (1.0/6.0)*T2(m,j,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVO(j,i,g,n) = INTERMOOVO(j,i,g,n) +
+     &  INTERMOV(j,f)*T2(i,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOOVO(j,i,g,n)*FOCK(n,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     1/3*( ( (F{ng}*T1{gm}) * T2+{mejf}) * T2{eifn})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOO(n,m) = INTERMOO(n,m) +
+     & (1.0/3.0)*FOCK(n,g)*T1(m,g)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(n,e,j,f) = INTERMOVOV(n,e,j,f) +
+     &  INTERMOO(n,m)*T2(m,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOVOV(n,e,j,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T1+{me}*T2{eigm}) * T2+{nfjg}) * F{fn})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(i,g) = INTERMOV(i,g) -
+     &  (1.0/6.0)*T1(m,e)*T2(i,m,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVO(i,n,f,j) = INTERMOOVO(i,n,f,j) +
+     &  INTERMOV(i,g)*T2(n,j,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOOVO(i,n,f,j)*FOCK(f,n)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     1/3*( ( (T1+{me}*F{en}) * T2+{nfjg}) * T2{figm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,n) = INTERMOO(m,n) +
+     & (1.0/3.0)*T1(m,e)*FOCK(e,n)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(m,f,j,g) = INTERMOVOV(m,f,j,g) +
+     &  INTERMOO(m,n)*T2(n,j,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOVOV(m,f,j,g)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T1+{me}*T2{emgn}) * T2+{nfjg}) * F{fi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(g,n) = INTERMVO(g,n) -
+     &  (1.0/6.0)*T1(m,e)*T2(m,n,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVO2(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO2 = 0.0d0
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO2(f,j) = INTERMVO2(f,j) +
+     &  INTERMVO(g,n)*T2(n,j,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVO2(f,j)*FOCK(f,i)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO2)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (T2+{mfng}*F{fm}) * T2{eign}) * T1+{je})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(n,g) = INTERMOV(n,g) +
+     & (1.0/6.0)*T2(m,n,f,g)*FOCK(f,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(e,i) = INTERMVO(e,i) +
+     &  INTERMOV(n,g)*T2(i,n,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVO(e,i)*T1(j,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+        ENDIF
+!
+c     2/3*( ( (T1+{me}*T2{eign}) * F{fm}) * T2+{nfjg})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVO(m,i,g,n) = INTERMOOVO(m,i,g,n) +
+     & (2.0/3.0)*T1(m,e)*T2(i,n,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(i,g,n,f) = INTERMOVOV(i,g,n,f) +
+     &  INTERMOOVO(m,i,g,n)*FOCK(f,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOVOV(i,g,n,f)*T2(n,j,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     -2/3*( ( (T2+{mejf}*T1{en}) * F{ng}) * T2{figm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,j,f,n) = INTERMOOVO(m,j,f,n) -
+     &  (2.0/3.0)*T2(m,j,e,f)*T1(n,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVV(m,j,f,g) = INTERMOOVV(m,j,f,g) +
+     &  INTERMOOVO(m,j,f,n)*FOCK(n,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOOVV(m,j,f,g)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (F{ng}*T2{fmgn}) * T2+{mejf}) * T1{ei})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(f,m) = INTERMVO(f,m) -
+     &  (1.0/6.0)*FOCK(n,g)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVO2(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO2 = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO2(e,j) = INTERMVO2(e,j) +
+     &  INTERMVO(f,m)*T2(m,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVO2(e,j)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO2)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T2+{menf}*T1{em}) * T2{fign}) * F{jg})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(n,f) = INTERMOV(n,f) -
+     &  (1.0/6.0)*T2(m,n,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV2(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV2 = 0.0d0
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV2(i,g) = INTERMOV2(i,g) +
+     &  INTERMOV(n,f)*T2(i,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV2(i,g)*FOCK(j,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV2)
+        ENDIF
+        ENDIF
+!
+c     1/12*( ( (T2+{nfjg}*T2{fmgn}) * T1+{me}) * F{ei})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOO(j,m) = INTERMOO(j,m) +
+     & (1.0/12.0)*T2(n,j,f,g)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(j,e) = INTERMOV(j,e) +
+     &  INTERMOO(j,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(j,e)*FOCK(e,i)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/12*( ( (T1+{je}*T2{emgn}) * T2+{mfng}) * F{fi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVO(j,m,g,n) = INTERMOOVO(j,m,g,n) -
+     &  (1.0/12.0)*T1(j,e)*T2(m,n,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) +
+     &  INTERMOOVO(j,m,g,n)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(j,f)*FOCK(f,i)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/4*( ( (T2+{mfng}*T2{fign}) * F{em}) * T1+{je})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) -
+     &  (1.0/4.0)*T2(m,n,f,g)*T2(i,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(i,e) = INTERMOV(i,e) +
+     &  INTERMOO(m,i)*FOCK(e,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(i,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     1/12*( ( (T2+{menf}*T1{ei}) * T2{fmgn}) * F{jg})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,n,f,i) = INTERMOOVO(m,n,f,i) +
+     & (1.0/12.0)*T2(m,n,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(i,g) = INTERMOV(i,g) +
+     &  INTERMOOVO(m,n,f,i)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(i,g)*FOCK(j,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/4*( ( (T2+{mejf}*T2{emfn}) * F{ng}) * T1{gi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(j,n) = INTERMOO(j,n) -
+     &  (1.0/4.0)*T2(m,j,e,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(j,g) = INTERMOV(j,g) +
+     &  INTERMOO(j,n)*FOCK(n,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(j,g)*T1(i,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/12*( ( (T2+{menf}*T2{eifn}) * T1{gm}) * F{jg})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) -
+     &  (1.0/12.0)*T2(m,n,e,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(i,g) = INTERMOV(i,g) +
+     &  INTERMOO(m,i)*T1(m,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(i,g)*FOCK(j,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     1/2*( ( (T1+{me}*F{nm}) * T2{eifn}) * T1+{jf})
+c      Commutator = 3, PT Order = 5
+!
+
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(e,n) = INTERMVO(e,n) +
+     & (1.0/2.0)*T1(m,e)*FOCK(n,m)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) +
+     &  INTERMVO(e,n)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(i,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/2*( ( (T1+{me}*F{eg}) * T2{figm}) * T1+{jf})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(m,g) = INTERMOV(m,g) +
+     & (1.0/2.0)*T1(m,e)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(f,i) = INTERMVO(f,i) +
+     &  INTERMOV(m,g)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVO(f,i)*T1(j,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     -1/3*( ( (T1+{me}*T2{emfn}) * T1+{jf}) * F{ni})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(f,n) = INTERMVO(f,n) -
+     &  (1.0/3.0)*T1(m,e)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(n,j) = INTERMOO(n,j) +
+     &  INTERMVO(f,n)*T1(j,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOO(n,j)*FOCK(n,i)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/6*( ( (T1+{nf}*T2{eifn}) * T1+{me}) * F{jm})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,i) = INTERMVO(e,i) -
+     &  (1.0/6.0)*T1(n,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(i,m) = INTERMOO(i,m) +
+     &  INTERMVO(e,i)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOO(i,m)*FOCK(j,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/2*( ( (T1+{me}*T2{eigm}) * F{fg}) * T1+{jf})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(i,g) = INTERMOV(i,g) -
+     &  (1.0/2.0)*T1(m,e)*T2(i,m,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV2(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV2 = 0.0d0
+        DO  i  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV2(i,f) = INTERMOV2(i,f) +
+     &  INTERMOV(i,g)*FOCK(f,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV2(i,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV2)
+        ENDIF
+!
+c     1/2*( ( (F{nm}*T1{fn}) * T2+{mejf}) * T1{ei})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(m,f) = INTERMOV(m,f) +
+     & (1.0/2.0)*FOCK(n,m)*T1(n,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,j) = INTERMVO(e,j) +
+     &  INTERMOV(m,f)*T2(m,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMVO(e,j)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     -1/3*( ( (T2+{menf}*T1{fn}) * T1{ei}) * F{jm})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(m,e) = INTERMOV(m,e) -
+     &  (1.0/3.0)*T2(m,n,e,f)*T1(n,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     &  INTERMOV(m,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOO(m,i)*FOCK(j,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/6*( ( (T2+{mejf}*T1{em}) * T1{fn}) * F{ni})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) -
+     &  (1.0/6.0)*T2(m,j,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(j,n) = INTERMOO(j,n) +
+     &  INTERMOV(j,f)*T1(n,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOO(j,n)*FOCK(n,i)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1/2*( ( (F{eg}*T1{gm}) * T2+{mejf}) * T1{fi})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(e,m) = INTERMVO(e,m) +
+     & (1.0/2.0)*FOCK(e,g)*T1(m,g)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) +
+     &  INTERMVO(e,m)*T2(m,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(j,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     -1/2*( ( (T2+{mejf}*T1{fm}) * F{eg}) * T1{gi})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,j) = INTERMVO(e,j) -
+     &  (1.0/2.0)*T2(m,j,e,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(j,g) = INTERMOV(j,g) +
+     &  INTERMVO(e,j)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(j,g)*T1(i,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     -1/6*( ( (T1+{me}*F{ei}) * T1{fm}) * T1+{jf})
+c      Commutator = 3, PT Order = 6
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) -
+     &  (1.0/6.0)*T1(m,e)*FOCK(e,i)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) +
+     &  INTERMOO(m,i)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(i,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( ( (T1+{me}*T1{ei}) * F{fm}) * T1+{jf})
+c      Commutator = 3, PT Order = 6
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) -
+     &  (1.0/2.0)*T1(m,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) +
+     &  INTERMOO(m,i)*FOCK(f,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(i,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T1+{me}*T1{ei}) * T1{fm}) * F{jf})
+c      Commutator = 3, PT Order = 6
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) -
+     &  (1.0/6.0)*T1(m,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) +
+     &  INTERMOO(m,i)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(i,f)*FOCK(j,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( ( (T1+{je}*T1{em}) * F{mf}) * T1{fi})
+c      Commutator = 3, PT Order = 6
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(j,m) = INTERMOO(j,m) -
+     &  (1.0/2.0)*T1(j,e)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) +
+     &  INTERMOO(j,m)*FOCK(m,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(j,i) = HT(j,i) +
+     &  INTERMOV(j,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+
+      END
diff --git a/src/tce/ducc/hhhh.F b/src/tce/ducc/hhhh.F
new file mode 100644
index 00000000000..23554a1b8f4
--- /dev/null
+++ b/src/tce/ducc/hhhh.F
@@ -0,0 +1,2995 @@
+      SUBROUTINE HHHH(NOS,NVS,T1,T2,FOCK,V,DUCC_MODEL,NONHF,VT)
+#ifndef OPTIMIZE_DUCC
+CDIR$ OPTIMIZE: 2
+#endif
+      IMPLICIT NONE
+      INTEGER          :: A, B, C, D   ! FIXED VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: E, F, G, H   ! FREE VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: I, J, K, L   ! FIXED OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: M, N, O, P   ! FREE OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: NOS, NVS     ! # OF OCCUPIED/VIRTUAL SPINORBITALS
+      INTEGER          :: DUCC_MODEL
+      LOGICAL          :: NONHF
+      DOUBLE PRECISION :: FOCK(NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: V(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: VT(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)     ! TRANSFORMED 2E- INTEGRALS
+C
+C     CLUSTER OPERATORS: OCCUPIED IS NUMBERED 1--NOS AND VIRTUAL IS NUMBERED (NOS+1)--(NOS+NVS)
+      DOUBLE PRECISION :: T1(NOS,NOS+1:NOS+NVS)                   ! (OCCUPIED,VIRTUAL)
+      DOUBLE PRECISION :: T2(NOS,NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS) ! (OCCUPIED,OCCUPIED,VIRTUAL,VIRTUAL)
+C
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVO(:,:,:,:)
+
+!
+c     1*V{kilj}
+c      Commutator = 0, PT Order = 1
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) + V(k,l,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1/2*T2+{lekf}*V{fiej}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     & (1.0/2.0)*T2(l,k,e,f)*V(f,e,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1/2*V{lekf}*T2{fiej}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     & (1.0/2.0)*V(l,k,e,f)*T2(i,j,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1*T1+{ke}*V{eilj}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     & T1(k,e)*V(e,l,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     -1*T1+{le}*V{eikj}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     & -(1.0)*T1(l,e)*V(e,k,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1*V{ljke}*T1{ei}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     & V(l,k,j,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     -1*V{like}*T1{ej}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     & -(1.0)*V(l,k,i,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1/4*( (T2+{mekf}*T2{eifj}) * F{lm})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,k,i,j) = INTERMOOOO(m,k,i,j) +
+     & (1.0/4.0)*T2(m,k,e,f)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(m,k,i,j)*FOCK(l,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     -1/4*( (T2+{melf}*T2{eifj}) * F{km})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,l,i,j) = INTERMOOOO(m,l,i,j) +
+     & -(1.0/4.0)*T2(m,l,e,f)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(m,l,i,j)*FOCK(k,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     -1/4*( (T2+{lekf}*T2{ejfm}) * F{mi})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(l,k,j,m) = INTERMOOOO(l,k,j,m) +
+     & -(1.0/4.0)*T2(l,k,e,f)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(l,k,j,m)*FOCK(m,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     1*( (T2+{lekf}*F{eg}) * T2{figj})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVV(l,k,f,g) = INTERMOOVV(l,k,f,g) +
+     & T2(l,k,e,f)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVV(l,k,f,g)*T2(i,j,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+!
+c     1/4*( (T2+{lekf}*T2{eifm}) * F{mj})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(l,k,i,m) = INTERMOOOO(l,k,i,m) +
+     & (1.0/4.0)*T2(l,k,e,f)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(l,k,i,m)*FOCK(m,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     1*( (V{ejmg}*T2{figm}) * T2+{lekf})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOVO(e,j,f,i) = INTERMVOVO(e,j,f,i) +
+     & V(e,m,j,g)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMVOVO(e,j,f,i)*T2(l,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1/4*( (T2+{melf}*T2{emfn}) * V{nikj})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(l,n) = INTERMOO(l,n) +
+     & (1.0/4.0)*T2(m,l,e,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOO(l,n)*V(n,k,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{eifn}) * V{ljkm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOO(m,i)*V(l,k,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1/4*( (T2+{menf}*T2{ejfn}) * V{likm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,j) = INTERMOO(m,j) +
+     & (1.0/4.0)*T2(m,n,e,f)*T2(j,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOO(m,j)*V(l,k,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1*( (T2+{mekf}*V{emlg}) * T2{figj})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(k,f,l,g) = INTERMOVOV(k,f,l,g) +
+     & T2(m,k,e,f)*V(e,l,m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOV(k,f,l,g)*T2(i,j,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1/4*( (T2+{mekf}*T2{emfn}) * V{nilj})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(k,n) = INTERMOO(k,n) +
+     & -(1.0/4.0)*T2(m,k,e,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOO(k,n)*V(n,l,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1*( (V{eimg}*T2{fjgm}) * T2+{lekf})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOVO(e,i,f,j) = INTERMVOVO(e,i,f,j) +
+     & -(1.0)*V(e,m,i,g)*T2(j,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMVOVO(e,i,f,j)*T2(l,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     -1/8*( (T2+{lekf}*T2{emfn}) * V{minj})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(l,k,m,n) = INTERMOOOO(l,k,m,n) +
+     & -(1.0/8.0)*T2(l,k,e,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(l,k,m,n)*V(m,n,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     -1/8*( (T2+{menf}*T2{eifj}) * V{lmkn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,n,i,j) = INTERMOOOO(m,n,i,j) +
+     & -(1.0/8.0)*T2(m,n,e,f)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(m,n,i,j)*V(l,k,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     -1*( (T2+{melf}*V{emkg}) * T2{figj})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(l,f,k,g) = INTERMOVOV(l,f,k,g) +
+     & -(1.0)*T2(m,l,e,f)*V(e,k,m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOV(l,f,k,g)*T2(i,j,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     1/4*( (T2+{lekf}*V{egfh}) * T2{higj})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        DO  h  = NOS+1, NOS+NVS
+        INTERMOOVV(l,k,g,h) = INTERMOOVV(l,k,g,h) +
+     & (1.0/4.0)*T2(l,k,e,f)*V(e,f,g,h)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        DO  h  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVV(l,k,g,h)*T2(i,j,h,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+!
+c     1/2*( (T2+{mekf}*T2{ejfn}) * V{nilm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,k,j,n) = INTERMOOOO(m,k,j,n) +
+     & (1.0/2.0)*T2(m,k,e,f)*T2(j,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(m,k,j,n)*V(n,l,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     -1/2*( (T2+{mekf}*T2{eifn}) * V{njlm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,k,i,n) = INTERMOOOO(m,k,i,n) +
+     & -(1.0/2.0)*T2(m,k,e,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(m,k,i,n)*V(n,l,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     1/2*( (T2+{melf}*T2{eifn}) * V{njkm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,l,i,n) = INTERMOOOO(m,l,i,n) +
+     & (1.0/2.0)*T2(m,l,e,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(m,l,i,n)*V(n,k,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     -1/2*( (T2+{melf}*T2{ejfn}) * V{nikm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,l,j,n) = INTERMOOOO(m,l,j,n) +
+     & -(1.0/2.0)*T2(m,l,e,f)*T2(j,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(m,l,j,n)*V(n,k,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     -1*( (T2+{melf}*T2{fjgm}) * V{eikg})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOOV(e,l,j,g) = INTERMVOOV(e,l,j,g) +
+     & -(1.0)*T2(m,l,e,f)*T2(j,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMVOOV(e,l,j,g)*V(e,k,i,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+!
+c     1*( (T2+{melf}*T2{figm}) * V{ejkg})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOOV(e,l,i,g) = INTERMVOOV(e,l,i,g) +
+     & T2(m,l,e,f)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMVOOV(e,l,i,g)*V(e,k,j,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+!
+c     1*( (T2+{mekf}*T2{fjgm}) * V{eilg})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOOV(e,k,j,g) = INTERMVOOV(e,k,j,g) +
+     & T2(m,k,e,f)*T2(j,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMVOOV(e,k,j,g)*V(e,l,i,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+!
+c     -1*( (T2+{mekf}*T2{figm}) * V{ejlg})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOOV(e,k,i,g) = INTERMVOOV(e,k,i,g) +
+     & -(1.0)*T2(m,k,e,f)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMVOOV(e,k,i,g)*V(e,l,j,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+!
+c     1/2*( (T2+{lekf}*F{ej}) * T1{fi})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(l,k,f,j) = INTERMOOVO(l,k,f,j) +
+     & (1.0/2.0)*T2(l,k,e,f)*FOCK(e,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(l,k,f,j)*T1(i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( (T2+{lekf}*F{ei}) * T1{fj})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(l,k,f,i) = INTERMOOVO(l,k,f,i) +
+     & -(1.0/2.0)*T2(l,k,e,f)*FOCK(e,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(l,k,f,i)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( (T1+{le}*T2{eifj}) * F{kf})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(l,i,f,j) = INTERMOOVO(l,i,f,j) +
+     & -(1.0/2.0)*T1(l,e)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(l,i,f,j)*FOCK(k,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     1/2*( (T1+{ke}*T2{eifj}) * F{lf})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(k,i,f,j) = INTERMOOVO(k,i,f,j) +
+     & (1.0/2.0)*T1(k,e)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(k,i,f,j)*FOCK(l,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     -1*( (T1+{me}*T2{eifj}) * V{kmlf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,i,f,j) = INTERMOOVO(m,i,f,j) +
+     & -(1.0)*T1(m,e)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(m,i,f,j)*V(k,l,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     -1*( (T2+{lekf}*T1{fm}) * V{miej})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(l,e,k,m) = INTERMOVOO(l,e,k,m) +
+     & -(1.0)*T2(l,k,e,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOO(l,e,k,m)*V(m,e,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     -1/2*( (T2+{melf}*T1{fj}) * V{eikm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(m,e,l,j) = INTERMOVOO(m,e,l,j) +
+     & -(1.0/2.0)*T2(m,l,e,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOO(m,e,l,j)*V(e,k,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1/2*( (T2+{mekf}*T1{fj}) * V{eilm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(m,e,k,j) = INTERMOVOO(m,e,k,j) +
+     & (1.0/2.0)*T2(m,k,e,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOO(m,e,k,j)*V(e,l,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1/2*( (T2+{melf}*T1{fm}) * V{eikj})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,l) = INTERMVO(e,l) +
+     & (1.0/2.0)*T2(m,l,e,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMVO(e,l)*V(e,k,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     -1/2*( (T2+{mekf}*T1{fi}) * V{ejlm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(m,e,k,i) = INTERMOVOO(m,e,k,i) +
+     & -(1.0/2.0)*T2(m,k,e,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOO(m,e,k,i)*V(e,l,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     -1/2*( (T2+{mekf}*T1{fm}) * V{eilj})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,k) = INTERMVO(e,k) +
+     & -(1.0/2.0)*T2(m,k,e,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMVO(e,k)*V(e,l,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     1/2*( (T2+{melf}*T1{fi}) * V{ejkm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(m,e,l,i) = INTERMOVOO(m,e,l,i) +
+     & (1.0/2.0)*T2(m,l,e,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOO(m,e,l,i)*V(e,k,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     -1/2*( (T1+{me}*T2{eifm}) * V{ljkf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) +
+     & -(1.0/2.0)*T1(m,e)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOV(i,f)*V(l,k,j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T2{ejfm}) * V{likf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) +
+     & (1.0/2.0)*T1(m,e)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOV(j,f)*V(l,k,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/2*( (T1+{ke}*T2{ejfm}) * V{milf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(k,j,f,m) = INTERMOOVO(k,j,f,m) +
+     & (1.0/2.0)*T1(k,e)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(k,j,f,m)*V(m,l,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     -1/2*( (T1+{ke}*T2{eifm}) * V{mjlf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(k,i,f,m) = INTERMOOVO(k,i,f,m) +
+     & -(1.0/2.0)*T1(k,e)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(k,i,f,m)*V(m,l,j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     -1/2*( (T1+{le}*T2{ejfm}) * V{mikf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(l,j,f,m) = INTERMOOVO(l,j,f,m) +
+     & -(1.0/2.0)*T1(l,e)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(l,j,f,m)*V(m,k,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     1/2*( (T1+{le}*T2{eifm}) * V{mjkf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(l,i,f,m) = INTERMOOVO(l,i,f,m) +
+     & (1.0/2.0)*T1(l,e)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(l,i,f,m)*V(m,k,j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     1/2*( (T1+{ke}*V{eflg}) * T2{figj})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(k,f,l,g) = INTERMOVOV(k,f,l,g) +
+     & (1.0/2.0)*T1(k,e)*V(e,l,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOV(k,f,l,g)*T2(i,j,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1/2*( (T1+{le}*V{efkg}) * T2{figj})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(l,f,k,g) = INTERMOVOV(l,f,k,g) +
+     & -(1.0/2.0)*T1(l,e)*V(e,k,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOV(l,f,k,g)*T2(i,j,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1/2*( (V{eifg}*T1{gj}) * T2+{lekf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOVO(e,i,f,j) = INTERMVOVO(e,i,f,j) +
+     & -(1.0/2.0)*V(e,f,i,g)*T1(j,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMVOVO(e,i,f,j)*T2(l,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1/2*( (V{ejfg}*T1{gi}) * T2+{lekf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOVO(e,j,f,i) = INTERMVOVO(e,j,f,i) +
+     & (1.0/2.0)*V(e,f,j,g)*T1(i,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMVOVO(e,j,f,i)*T2(l,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1*( (T1+{le}*V{fiej}) * T1+{kf})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(l,f,i,j) = INTERMOVOO(l,f,i,j) +
+     & T1(l,e)*V(f,e,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOO(l,f,i,j)*T1(k,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1*( (V{lekf}*T1{fi}) * T1{ej})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(l,e,k,i) = INTERMOVOO(l,e,k,i) +
+     & V(l,k,e,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOO(l,e,k,i)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     -1/2*( (T1+{le}*T1{em}) * V{kimj})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(l,m) = INTERMOO(l,m) +
+     & -(1.0/2.0)*T1(l,e)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOO(l,m)*V(k,m,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1/2*( (T1+{ke}*T1{em}) * V{limj})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(k,m) = INTERMOO(k,m) +
+     & (1.0/2.0)*T1(k,e)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOO(k,m)*V(l,m,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T1{ej}) * V{likm})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,j) = INTERMOO(m,j) +
+     & (1.0/2.0)*T1(m,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOO(m,j)*V(l,k,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/2*( (T1+{me}*T1{ei}) * V{ljkm})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     & -(1.0/2.0)*T1(m,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOO(m,i)*V(l,k,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1*( (T1+{ke}*V{eilf}) * T1{fj})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(k,i,l,f) = INTERMOOOV(k,i,l,f) +
+     & T1(k,e)*V(e,l,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(k,i,l,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     -1*( (T1+{ke}*V{ejlf}) * T1{fi})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(k,j,l,f) = INTERMOOOV(k,j,l,f) +
+     & -(1.0)*T1(k,e)*V(e,l,j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(k,j,l,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     -1*( (T1+{le}*V{eikf}) * T1{fj})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(l,i,k,f) = INTERMOOOV(l,i,k,f) +
+     & -(1.0)*T1(l,e)*V(e,k,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(l,i,k,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     1*( (T1+{le}*V{ejkf}) * T1{fi})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(l,j,k,f) = INTERMOOOV(l,j,k,f) +
+     & T1(l,e)*V(e,k,j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(l,j,k,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     -1/4*( ( (T2+{lekf}*T2{ejfm}) * F{mg}) * T1{gi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(l,k,j,m) = INTERMOOOO(l,k,j,m) +
+     & -(1.0/4.0)*T2(l,k,e,f)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(l,k,j,g) = INTERMOOOV(l,k,j,g) +
+     &  INTERMOOOO(l,k,j,m)*FOCK(m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(l,k,j,g)*T1(i,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T2+{lekf}*T2{ejfm}) * F{mg}) * T1{gi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(l,k,j,m) = INTERMOOOO(l,k,j,m) +
+     & -(1.0/6.0)*T2(l,k,e,f)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(l,k,j,g) = INTERMOOOV(l,k,j,g) +
+     &  INTERMOOOO(l,k,j,m)*FOCK(m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(l,k,j,g)*T1(i,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (T2+{melf}*T1{em}) * T2{gifj}) * F{kg})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(l,f) = INTERMOV(l,f) +
+     & (1.0/6.0)*T2(m,l,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(l,g,i,j) = INTERMOVOO(l,g,i,j) +
+     &  INTERMOV(l,f)*T2(i,j,g,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOO(l,g,i,j)*FOCK(k,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (F{mg}*T2{eigm}) * T2+{lekf}) * T1{fj})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(e,i) = INTERMVO(e,i) +
+     & -(1.0/6.0)*FOCK(m,g)*T2(i,m,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(i,l,k,f) = INTERMOOOV(i,l,k,f) +
+     &  INTERMVO(e,i)*T2(l,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(i,l,k,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     -2/3*( ( (T2+{lekf}*T1{em}) * F{mg}) * T2{figj})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(l,k,f,m) = INTERMOOVO(l,k,f,m) +
+     & -(2.0/3.0)*T2(l,k,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVV(l,k,f,g) = INTERMOOVV(l,k,f,g) +
+     &  INTERMOOVO(l,k,f,m)*FOCK(m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVV(l,k,f,g)*T2(i,j,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+        ENDIF
+!
+c     -2/3*( ( (T1+{me}*T2{eifj}) * F{gm}) * T2+{lfkg})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,i,f,j) = INTERMOOVO(m,i,f,j) +
+     & -(2.0/3.0)*T1(m,e)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(i,f,j,g) = INTERMOVOV(i,f,j,g) +
+     &  INTERMOOVO(m,i,f,j)*FOCK(g,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOV(i,f,j,g)*T2(l,k,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T1+{me}*T2{ejfm}) * T2+{lfkg}) * F{gi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) +
+     & -(1.0/6.0)*T1(m,e)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(j,l,k,g) = INTERMOOOV(j,l,k,g) +
+     &  INTERMOV(j,f)*T2(l,k,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(j,l,k,g)*FOCK(g,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T2+{mekf}*T1{em}) * T2{gifj}) * F{lg})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(k,f) = INTERMOV(k,f) +
+     & -(1.0/6.0)*T2(m,k,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(k,g,i,j) = INTERMOVOO(k,g,i,j) +
+     &  INTERMOV(k,f)*T2(i,j,g,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOO(k,g,i,j)*FOCK(l,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (T1+{me}*T2{eifm}) * T2+{lfkg}) * F{gj})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) +
+     & (1.0/6.0)*T1(m,e)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(i,l,k,g) = INTERMOOOV(i,l,k,g) +
+     &  INTERMOV(i,f)*T2(l,k,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(i,l,k,g)*FOCK(g,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     1/4*( ( (T2+{lekf}*T2{eifm}) * F{mg}) * T1{gj})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(l,k,i,m) = INTERMOOOO(l,k,i,m) +
+     & (1.0/4.0)*T2(l,k,e,f)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(l,k,i,g) = INTERMOOOV(l,k,i,g) +
+     &  INTERMOOOO(l,k,i,m)*FOCK(m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(l,k,i,g)*T1(j,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (T2+{mflg}*F{fm}) * T2{eigj}) * T1+{ke})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(l,g) = INTERMOV(l,g) +
+     & (1.0/6.0)*T2(m,l,f,g)*FOCK(f,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(l,e,i,j) = INTERMOVOO(l,e,i,j) +
+     &  INTERMOV(l,g)*T2(i,j,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOO(l,e,i,j)*T1(k,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+        ENDIF
+!
+c     -1/12*( ( (T2+{melf}*T2{eifj}) * T1{gm}) * F{kg})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,l,i,j) = INTERMOOOO(m,l,i,j) +
+     & -(1.0/12.0)*T2(m,l,e,f)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(l,i,j,g) = INTERMOOOV(l,i,j,g) +
+     &  INTERMOOOO(m,l,i,j)*T1(m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(l,i,j,g)*FOCK(k,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     -1/12*( ( (T2+{lfkg}*T2{fjgm}) * T1+{me}) * F{ei})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOO(l,k,j,m) = INTERMOOOO(l,k,j,m) +
+     & -(1.0/12.0)*T2(l,k,f,g)*T2(j,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOOOV(l,k,j,e) = INTERMOOOV(l,k,j,e) +
+     &  INTERMOOOO(l,k,j,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(l,k,j,e)*FOCK(e,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T2+{mfkg}*F{fm}) * T2{eigj}) * T1+{le})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(k,g) = INTERMOV(k,g) +
+     & -(1.0/6.0)*T2(m,k,f,g)*FOCK(f,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(k,e,i,j) = INTERMOVOO(k,e,i,j) +
+     &  INTERMOV(k,g)*T2(i,j,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOVOO(k,e,i,j)*T1(l,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+        ENDIF
+!
+c     -1/4*( ( (T2+{mflg}*T2{figj}) * F{em}) * T1+{ke})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOO(m,l,i,j) = INTERMOOOO(m,l,i,j) +
+     & -(1.0/4.0)*T2(m,l,f,g)*T2(i,j,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOOOV(l,i,j,e) = INTERMOOOV(l,i,j,e) +
+     &  INTERMOOOO(m,l,i,j)*FOCK(e,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(l,i,j,e)*T1(k,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     1/12*( ( (T2+{mekf}*T2{eifj}) * T1{gm}) * F{lg})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,k,i,j) = INTERMOOOO(m,k,i,j) +
+     & (1.0/12.0)*T2(m,k,e,f)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(k,i,j,g) = INTERMOOOV(k,i,j,g) +
+     &  INTERMOOOO(m,k,i,j)*T1(m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(k,i,j,g)*FOCK(l,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     1/12*( ( (T2+{lfkg}*T2{figm}) * T1+{me}) * F{ej})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOO(l,k,i,m) = INTERMOOOO(l,k,i,m) +
+     & (1.0/12.0)*T2(l,k,f,g)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOOOV(l,k,i,e) = INTERMOOOV(l,k,i,e) +
+     &  INTERMOOOO(l,k,i,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(l,k,i,e)*FOCK(e,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     1/4*( ( (T2+{mfkg}*T2{figj}) * F{em}) * T1+{le})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOO(m,k,i,j) = INTERMOOOO(m,k,i,j) +
+     & (1.0/4.0)*T2(m,k,f,g)*T2(i,j,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOOOV(k,i,j,e) = INTERMOOOV(k,i,j,e) +
+     &  INTERMOOOO(m,k,i,j)*FOCK(e,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(k,i,j,e)*T1(l,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T2+{mekf}*T1{ej}) * T2{figm}) * F{lg})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,k,f,j) = INTERMOOVO(m,k,f,j) +
+     & -(1.0/6.0)*T2(m,k,e,f)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(k,j,i,g) = INTERMOOOV(k,j,i,g) +
+     &  INTERMOOVO(m,k,f,j)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(k,j,i,g)*FOCK(l,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (T2+{melf}*T1{ej}) * T2{figm}) * F{kg})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,l,f,j) = INTERMOOVO(m,l,f,j) +
+     & (1.0/6.0)*T2(m,l,e,f)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(l,j,i,g) = INTERMOOOV(l,j,i,g) +
+     &  INTERMOOVO(m,l,f,j)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(l,j,i,g)*FOCK(k,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T2+{melf}*T1{ei}) * T2{fjgm}) * F{kg})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,l,f,i) = INTERMOOVO(m,l,f,i) +
+     & -(1.0/6.0)*T2(m,l,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(l,i,j,g) = INTERMOOOV(l,i,j,g) +
+     &  INTERMOOVO(m,l,f,i)*T2(j,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(l,i,j,g)*FOCK(k,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (T2+{mekf}*T1{ei}) * T2{fjgm}) * F{lg})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,k,f,i) = INTERMOOVO(m,k,f,i) +
+     & (1.0/6.0)*T2(m,k,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(k,i,j,g) = INTERMOOOV(k,i,j,g) +
+     &  INTERMOOVO(m,k,f,i)*T2(j,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(k,i,j,g)*FOCK(l,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T1+{ke}*T2{gjem}) * T2+{mflg}) * F{fi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(k,g,j,m) = INTERMOVOO(k,g,j,m) +
+     & -(1.0/6.0)*T1(k,e)*T2(j,m,g,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVO(k,j,f,l) = INTERMOOVO(k,j,f,l) +
+     &  INTERMOVOO(k,g,j,m)*T2(m,l,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(k,j,f,l)*FOCK(f,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (T1+{ke}*T2{giem}) * T2+{mflg}) * F{fj})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(k,g,i,m) = INTERMOVOO(k,g,i,m) +
+     & (1.0/6.0)*T1(k,e)*T2(i,m,g,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVO(k,i,f,l) = INTERMOOVO(k,i,f,l) +
+     &  INTERMOVOO(k,g,i,m)*T2(m,l,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(k,i,f,l)*FOCK(f,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (T1+{le}*T2{gjem}) * T2+{mfkg}) * F{fi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(l,g,j,m) = INTERMOVOO(l,g,j,m) +
+     & (1.0/6.0)*T1(l,e)*T2(j,m,g,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVO(l,j,f,k) = INTERMOOVO(l,j,f,k) +
+     &  INTERMOVOO(l,g,j,m)*T2(m,k,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(l,j,f,k)*FOCK(f,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T1+{le}*T2{giem}) * T2+{mfkg}) * F{fj})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(l,g,i,m) = INTERMOVOO(l,g,i,m) +
+     & -(1.0/6.0)*T1(l,e)*T2(i,m,g,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVO(l,i,f,k) = INTERMOOVO(l,i,f,k) +
+     &  INTERMOVOO(l,g,i,m)*T2(m,k,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(l,i,f,k)*FOCK(f,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     1/3*( ( (T2+{mekf}*T1{ei}) * T1{fj}) * F{lm})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,k,f,i) = INTERMOOVO(m,k,f,i) +
+     & (1.0/3.0)*T2(m,k,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,k,i,j) = INTERMOOOO(m,k,i,j) +
+     &  INTERMOOVO(m,k,f,i)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(m,k,i,j)*FOCK(l,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     -1/6*( ( (T1+{me}*F{km}) * T2{eifj}) * T1+{lf})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(e,k) = INTERMVO(e,k) +
+     & -(1.0/6.0)*T1(m,e)*FOCK(k,m)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(k,i,f,j) = INTERMOOVO(k,i,f,j) +
+     &  INTERMVO(e,k)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(k,i,f,j)*T1(l,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     -1/6*( ( (F{mi}*T1{fm}) * T2+{lekf}) * T1{ej})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) +
+     & -(1.0/6.0)*FOCK(m,i)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(i,l,e,k) = INTERMOOVO(i,l,e,k) +
+     &  INTERMOV(i,f)*T2(l,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(i,l,e,k)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     1/6*( ( (T1+{me}*F{lm}) * T2{eifj}) * T1+{kf})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(e,l) = INTERMVO(e,l) +
+     & (1.0/6.0)*T1(m,e)*FOCK(l,m)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(l,i,f,j) = INTERMOOVO(l,i,f,j) +
+     &  INTERMVO(e,l)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(l,i,f,j)*T1(k,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     -1/3*( ( (T2+{melf}*T1{ei}) * T1{fj}) * F{km})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,l,f,i) = INTERMOOVO(m,l,f,i) +
+     & -(1.0/3.0)*T2(m,l,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,l,i,j) = INTERMOOOO(m,l,i,j) +
+     &  INTERMOOVO(m,l,f,i)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(m,l,i,j)*FOCK(k,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     -1/3*( ( (T1+{le}*T2{ejfm}) * T1+{kf}) * F{mi})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(l,j,f,m) = INTERMOOVO(l,j,f,m) +
+     & -(1.0/3.0)*T1(l,e)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(l,j,m,k) = INTERMOOOO(l,j,m,k) +
+     &  INTERMOOVO(l,j,f,m)*T1(k,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(l,j,m,k)*FOCK(m,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     1/3*( ( (T1+{le}*T2{eifm}) * T1+{kf}) * F{mj})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(l,i,f,m) = INTERMOOVO(l,i,f,m) +
+     & (1.0/3.0)*T1(l,e)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(l,i,m,k) = INTERMOOOO(l,i,m,k) +
+     &  INTERMOOVO(l,i,f,m)*T1(k,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOO(l,i,m,k)*FOCK(m,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     1/6*( ( (F{mj}*T1{fm}) * T2+{lekf}) * T1{ei})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) +
+     & (1.0/6.0)*FOCK(m,j)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(j,l,e,k) = INTERMOOVO(j,l,e,k) +
+     &  INTERMOV(j,f)*T2(l,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(j,l,e,k)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     -1/2*( ( (F{eg}*T1{gi}) * T2+{lekf}) * T1{fj})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(e,i) = INTERMVO(e,i) +
+     & -(1.0/2.0)*FOCK(e,g)*T1(i,g)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(i,l,k,f) = INTERMOOOV(i,l,k,f) +
+     &  INTERMVO(e,i)*T2(l,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(i,l,k,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     -1/2*( ( (T1+{lf}*F{fg}) * T2{giej}) * T1+{ke})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(l,g) = INTERMOV(l,g) +
+     & -(1.0/2.0)*T1(l,f)*FOCK(f,g)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVO(l,i,e,j) = INTERMOOVO(l,i,e,j) +
+     &  INTERMOV(l,g)*T2(i,j,g,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(l,i,e,j)*T1(k,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     1/2*( ( (T1+{kf}*F{fg}) * T2{giej}) * T1+{le})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(k,g) = INTERMOV(k,g) +
+     & (1.0/2.0)*T1(k,f)*FOCK(f,g)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVO(k,i,e,j) = INTERMOOVO(k,i,e,j) +
+     &  INTERMOV(k,g)*T2(i,j,g,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOVO(k,i,e,j)*T1(l,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     1/2*( ( (F{eg}*T1{gj}) * T2+{lekf}) * T1{fi})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(e,j) = INTERMVO(e,j) +
+     & (1.0/2.0)*FOCK(e,g)*T1(j,g)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(j,l,k,f) = INTERMOOOV(j,l,k,f) +
+     &  INTERMVO(e,j)*T2(l,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  l  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,l,i,j) = VT(k,l,i,j) +
+     &  INTERMOOOV(j,l,k,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+
+      END
\ No newline at end of file
diff --git a/src/tce/ducc/hhhp.F b/src/tce/ducc/hhhp.F
new file mode 100644
index 00000000000..920a2164766
--- /dev/null
+++ b/src/tce/ducc/hhhp.F
@@ -0,0 +1,4350 @@
+      SUBROUTINE HHHP(NOS,NVS,NVAS,NACTV,T1,T2,
+     &                FOCK,V,DUCC_MODEL,NONHF,VT)
+#ifndef OPTIMIZE_DUCC
+CDIR$ OPTIMIZE: 2
+#endif
+      IMPLICIT NONE
+      INTEGER          :: A, B, C, D   ! FIXED VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: E, F, G, H   ! FREE VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: I, J, K, L   ! FIXED OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: M, N, O, P   ! FREE OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: NOS, NVS     ! # OF OCCUPIED/VIRTUAL SPINORBITALS
+      INTEGER          :: NVAS         ! # OF ALPHA VIRTUAL SPINORBITALS
+      INTEGER          :: NACTV        ! # OF ACTIVE VIRTUAL ORBITALS
+      INTEGER          :: DUCC_MODEL
+      LOGICAL          :: NONHF
+      DOUBLE PRECISION :: FOCK(NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: V(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: VT(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)     ! TRANSFORMED 2E- INTEGRALS
+C
+C     CLUSTER OPERATORS: OCCUPIED IS NUMBERED 1--NOS AND VIRTUAL IS NUMBERED (NOS+1)--(NOS+NVS)
+      DOUBLE PRECISION :: T1(NOS,NOS+1:NOS+NVS)                   ! (OCCUPIED,VIRTUAL)
+      DOUBLE PRECISION :: T2(NOS,NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS) ! (OCCUPIED,OCCUPIED,VIRTUAL,VIRTUAL)
+C
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV2(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVO2(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVO2(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVO2(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVVO(:,:,:,:)
+
+!
+c     1*V{kjai}
+c      Commutator = 0, PT Order = 1
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) + V(k,a,j,i)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1*F{ke}*T2{ejai}
+c      Commutator = 1, PT Order = 1
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     & FOCK(k,e)*T2(j,i,e,a)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+        ENDIF
+!
+c     -1*V{mjke}*T2{aiem}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     & -(1.0)*V(m,k,j,e)*T2(i,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1*V{mike}*T2{ajem}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     & V(m,k,i,e)*T2(j,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1/2*V{aekf}*T2{fjei}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     & (1.0/2.0)*V(a,k,e,f)*T2(j,i,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*V{kjmi}*T1{am}
+! c      Commutator = 1, PT Order = 3
+! !
+!         IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      & -(1.0)*V(k,m,j,i)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+c     1*T1+{ke}*V{ejai}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     & T1(k,e)*V(e,a,j,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     -1*V{ajke}*T1{ei}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     & -(1.0)*V(a,k,j,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1*V{aike}*T1{ej}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     & V(a,k,i,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1/2*( (T2+{mekf}*F{em}) * T2{fjai})
+c      Commutator = 2, PT Order = 2
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(k,f) = INTERMOV(k,f) +
+     & (1.0/2.0)*T2(m,k,e,f)*FOCK(e,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(k,f)*T2(j,i,f,a)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/4*( (T2+{mekf}*F{am}) * T2{fjei})
+c      Commutator = 2, PT Order = 2
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVV(e,k,f,a) = INTERMVOVV(e,k,f,a) +
+     & -(1.0/4.0)*T2(m,k,e,f)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVOVV(e,k,f,a)*T2(j,i,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( (T2+{mekf}*F{ej}) * T2{aifm})
+c      Commutator = 2, PT Order = 2
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,k,f,j) = INTERMOOVO(m,k,f,j) +
+     & -(1.0/2.0)*T2(m,k,e,f)*FOCK(e,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO(m,k,f,j)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     1/2*( (T2+{mekf}*F{ei}) * T2{ajfm})
+c      Commutator = 2, PT Order = 2
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,k,f,i) = INTERMOOVO(m,k,f,i) +
+     & (1.0/2.0)*T2(m,k,e,f)*FOCK(e,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO(m,k,f,i)*T2(j,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( (T1+{ke}*T2{aiem}) * F{mj})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(k,a,i,m) = INTERMOVOO(k,a,i,m) +
+     & -(1.0/2.0)*T1(k,e)*T2(i,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOO(k,a,i,m)*FOCK(m,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1/2*( (T1+{ke}*T2{ajem}) * F{mi})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(k,a,j,m) = INTERMOVOO(k,a,j,m) +
+     & (1.0/2.0)*T1(k,e)*T2(j,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOO(k,a,j,m)*FOCK(m,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1/2*( (F{af}*T2{ejfi}) * T1+{ke})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(a,e,j,i) = INTERMVVOO(a,e,j,i) +
+     & (1.0/2.0)*FOCK(a,f)*T2(j,i,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVVOO(a,e,j,i)*T1(k,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+!
+c     -1/2*( (T1+{me}*F{km}) * T2{aiej})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(e,k) = INTERMVO(e,k) +
+     & -(1.0/2.0)*T1(m,e)*FOCK(k,m)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVO(e,k)*T2(i,j,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     -1*( (T1+{ke}*F{ef}) * T2{ajfi})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(k,f) = INTERMOV(k,f) +
+     & -(1.0)*T1(k,e)*FOCK(e,f)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(k,f)*T2(j,i,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/2*( (T2+{mekf}*V{emfg}) * T2{aigj})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(k,g) = INTERMOV(k,g) +
+     & (1.0/2.0)*T2(m,k,e,f)*V(e,f,m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(k,g)*T2(i,j,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     -1*( (T2+{mekf}*V{ameg}) * T2{fjgi})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVVV(k,f,a,g) = INTERMOVVV(k,f,a,g) +
+     & -(1.0)*T2(m,k,e,f)*V(a,e,m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVVV(k,f,a,g)*T2(j,i,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+!
+c     1/4*( (T2+{menf}*V{fmkn}) * T2{aiej})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,k) = INTERMVO(e,k) +
+     & (1.0/4.0)*T2(m,n,e,f)*V(f,k,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVO(e,k)*T2(i,j,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     1/8*( (T2+{menf}*V{amkn}) * T2{fjei})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS,1:NOS))
+        INTERMVVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVO(e,f,a,k) = INTERMVVVO(e,f,a,k) +
+     & (1.0/8.0)*T2(m,n,e,f)*V(a,k,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVVVO(e,f,a,k)*T2(j,i,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVO)
+        ENDIF
+!
+c     1*( (T2+{mekf}*T2{amfn}) * V{njei})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(e,k,a,n) = INTERMVOVO(e,k,a,n) +
+     & T2(m,k,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVOVO(e,k,a,n)*V(n,e,j,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     -1/4*( (T2+{mekf}*T2{emfn}) * V{ainj})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(k,n) = INTERMOO(k,n) +
+     & -(1.0/4.0)*T2(m,k,e,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOO(k,n)*V(a,n,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{amfn}) * V{kjei})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVV(e,a)*V(k,e,j,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1*( (T2+{mekf}*V{ejnm}) * T2{aifn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(k,f,j,n) = INTERMOVOO(k,f,j,n) +
+     & T2(m,k,e,f)*V(e,n,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOO(k,f,j,n)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     -1*( (T2+{mekf}*V{einm}) * T2{ajfn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(k,f,i,n) = INTERMOVOO(k,f,i,n) +
+     & -(1.0)*T2(m,k,e,f)*V(e,n,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOO(k,f,i,n)*T2(j,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     -1/2*( (T2+{menf}*T2{aifn}) * V{ejkm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,e,a,i) = INTERMOVVO(m,e,a,i) +
+     & -(1.0/2.0)*T2(m,n,e,f)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVVO(m,e,a,i)*V(e,k,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     1/2*( (T2+{menf}*T2{ajfn}) * V{eikm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,e,a,j) = INTERMOVVO(m,e,a,j) +
+     & (1.0/2.0)*T2(m,n,e,f)*T2(j,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVVO(m,e,a,j)*V(e,k,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     -1/2*( (T2+{mekf}*V{ejfg}) * T2{aigm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(m,k,j,g) = INTERMOOOV(m,k,j,g) +
+     & -(1.0/2.0)*T2(m,k,e,f)*V(e,f,j,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(m,k,j,g)*T2(i,m,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     1/2*( (T2+{mekf}*V{eifg}) * T2{ajgm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(m,k,i,g) = INTERMOOOV(m,k,i,g) +
+     & (1.0/2.0)*T2(m,k,e,f)*V(e,f,i,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(m,k,i,g)*T2(j,m,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{ejfn}) * V{aikm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,j) = INTERMOO(m,j) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(j,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOO(m,j)*V(a,k,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1/4*( (T2+{menf}*T2{eifn}) * V{ajkm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     & (1.0/4.0)*T2(m,n,e,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOO(m,i)*V(a,k,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1*( (T2+{mekf}*T2{fjgm}) * V{aieg})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOOV(e,k,j,g) = INTERMVOOV(e,k,j,g) +
+     & T2(m,k,e,f)*T2(j,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVOOV(e,k,j,g)*V(a,e,i,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+!
+c     -1*( (T2+{mekf}*T2{figm}) * V{ajeg})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOOV(e,k,i,g) = INTERMVOOV(e,k,i,g) +
+     & -(1.0)*T2(m,k,e,f)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVOOV(e,k,i,g)*V(a,e,j,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+!
+c     1/2*( (T2+{mekf}*T2{ejfn}) * V{ainm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,k,j,n) = INTERMOOOO(m,k,j,n) +
+     & (1.0/2.0)*T2(m,k,e,f)*T2(j,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOO(m,k,j,n)*V(a,n,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     -1/2*( (T2+{mekf}*T2{eifn}) * V{ajnm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,k,i,n) = INTERMOOOO(m,k,i,n) +
+     & -(1.0/2.0)*T2(m,k,e,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOO(m,k,i,n)*V(a,n,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     -1*( (T1+{me}*T2{fjei}) * V{amkf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(m,f,j,i) = INTERMOVOO(m,f,j,i) +
+     & -(1.0)*T1(m,e)*T2(j,i,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOO(m,f,j,i)*V(a,k,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/4*( (T2+{mekf}*T1{am}) * V{fjei})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  k  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,k,f,a) = INTERMVOVV(e,k,f,a) +
+!      & -(1.0/4.0)*T2(m,k,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMVOVV(e,k,f,a)*V(f,e,j,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (V{mekf}*T1{am}) * T2{fjei})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  k  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,k,f,a) = INTERMVOVV(e,k,f,a) +
+!      & -(1.0/2.0)*V(m,k,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMVOVV(e,k,f,a)*T2(j,i,f,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+!
+c     -1/2*( (T2+{mekf}*T1{fm}) * V{aiej})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,k) = INTERMVO(e,k) +
+     & -(1.0/2.0)*T2(m,k,e,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVO(e,k)*V(a,e,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     1/2*( (T1+{ke}*V{afeg}) * T2{gjfi})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVVV(k,a,f,g) = INTERMOVVV(k,a,f,g) +
+     & (1.0/2.0)*T1(k,e)*V(a,e,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVVV(k,a,f,g)*T2(j,i,g,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+!
+c     1*( (T1+{me}*V{emkf}) * T2{aifj})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(k,f) = INTERMOV(k,f) +
+     & T1(m,e)*V(e,k,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(k,f)*T2(i,j,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1*( (V{mekf}*T1{em}) * T2{aifj})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(k,f) = INTERMOV(k,f) +
+     & V(m,k,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(k,f)*T2(i,j,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/4*( (T1+{ke}*T2{anem}) * V{mjni})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(k,a,n,m) = INTERMOVOO(k,a,n,m) +
+     & (1.0/4.0)*T1(k,e)*T2(n,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOO(k,a,n,m)*V(m,n,j,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T2{amen}) * V{kjni})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(a,n) = INTERMVO(a,n) +
+     & (1.0/2.0)*T1(m,e)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVO(a,n)*V(k,n,j,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     -1/2*( (T2+{mekf}*T1{fi}) * V{ajem})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(m,e,k,i) = INTERMOVOO(m,e,k,i) +
+     & -(1.0/2.0)*T2(m,k,e,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOO(m,e,k,i)*V(a,e,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1/2*( (T2+{mekf}*T1{fj}) * V{aiem})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(m,e,k,j) = INTERMOVOO(m,e,k,j) +
+     & (1.0/2.0)*T2(m,k,e,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOO(m,e,k,j)*V(a,e,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T2{eifm}) * V{ajkf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) +
+     & (1.0/2.0)*T1(m,e)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(i,f)*V(a,k,j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     -1/2*( (T1+{me}*T2{ejfm}) * V{aikf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) +
+     & -(1.0/2.0)*T1(m,e)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(j,f)*V(a,k,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1*( (V{mekf}*T1{ei}) * T2{ajfm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,k,f,i) = INTERMOOVO(m,k,f,i) +
+     & V(m,k,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO(m,k,f,i)*T2(j,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     -1*( (V{mekf}*T1{ej}) * T2{aifm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,k,f,j) = INTERMOOVO(m,k,f,j) +
+     & -(1.0)*V(m,k,e,f)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO(m,k,f,j)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     1*( (T1+{me}*V{eikf}) * T2{ajfm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(m,i,k,f) = INTERMOOOV(m,i,k,f) +
+     & T1(m,e)*V(e,k,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(m,i,k,f)*T2(j,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     -1*( (T1+{me}*V{ejkf}) * T2{aifm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(m,j,k,f) = INTERMOOOV(m,j,k,f) +
+     & -(1.0)*T1(m,e)*V(e,k,j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(m,j,k,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     -1*( (T1+{me}*T2{ajen}) * V{nikm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,a,j,n) = INTERMOVOO(m,a,j,n) +
+     & -(1.0)*T1(m,e)*T2(j,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOO(m,a,j,n)*V(n,k,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1*( (T1+{me}*T2{aien}) * V{njkm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,a,i,n) = INTERMOVOO(m,a,i,n) +
+     & T1(m,e)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOO(m,a,i,n)*V(n,k,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1/2*( (T1+{ke}*T2{ejfm}) * V{aimf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(k,j,f,m) = INTERMOOVO(k,j,f,m) +
+     & (1.0/2.0)*T1(k,e)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO(k,j,f,m)*V(a,m,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     -1/2*( (T1+{ke}*T2{eifm}) * V{ajmf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(k,i,f,m) = INTERMOOVO(k,i,f,m) +
+     & -(1.0/2.0)*T1(k,e)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO(k,i,f,m)*V(a,m,j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     1*( (T1+{ke}*V{ejmf}) * T2{aifm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(k,j,m,f) = INTERMOOOV(k,j,m,f) +
+     & T1(k,e)*V(e,m,j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(k,j,m,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     -1*( (T1+{ke}*V{eimf}) * T2{ajfm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(k,i,m,f) = INTERMOOOV(k,i,m,f) +
+     & -(1.0)*T1(k,e)*V(e,m,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(k,i,m,f)*T2(j,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (V{ejmi}*T1{am}) * T1+{ke})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVOOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOOV(e,j,i,a) = INTERMVOOV(e,j,i,a) +
+!      & -(1.0)*V(e,m,j,i)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMVOOV(e,j,i,a)*T1(k,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOV)
+!         ENDIF
+!
+c     1*( (V{aekf}*T1{fj}) * T1{ei})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(a,e,k,j) = INTERMVVOO(a,e,k,j) +
+     & V(a,k,e,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVVOO(a,e,k,j)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+!
+c     -1*( (T1+{ke}*V{ajef}) * T1{fi})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(k,a,j,f) = INTERMOVOV(k,a,j,f) +
+     & -(1.0)*T1(k,e)*V(a,e,j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOV(k,a,j,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     1*( (T1+{ke}*V{aief}) * T1{fj})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(k,a,i,f) = INTERMOVOV(k,a,i,f) +
+     & T1(k,e)*V(a,e,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOV(k,a,i,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (V{mike}*T1{am}) * T1{ej})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVV(i,k,e,a) = INTERMOOVV(i,k,e,a) +
+!      & -(1.0)*V(m,k,i,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMOOVV(i,k,e,a)*T1(j,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (V{mjke}*T1{am}) * T1{ei})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVV(j,k,e,a) = INTERMOOVV(j,k,e,a) +
+!      & V(m,k,j,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMOOVV(j,k,e,a)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T1+{me}*T1{am}) * V{kjei})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & -(1.0/2.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMVV(e,a)*V(k,e,j,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!
+c     -1/2*( (T1+{ke}*T1{em}) * V{aimj})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(k,m) = INTERMOO(k,m) +
+     & -(1.0/2.0)*T1(k,e)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOO(k,m)*V(a,m,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/2*( (T1+{me}*T1{ej}) * V{aikm})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,j) = INTERMOO(m,j) +
+     & -(1.0/2.0)*T1(m,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOO(m,j)*V(a,k,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T1{ei}) * V{ajkm})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     & (1.0/2.0)*T1(m,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOO(m,i)*V(a,k,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1/24*( ( (F{kg}*T2{amgn}) * T2+{menf}) * T2{fjei})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(k,a,m,n) = INTERMOVOO(k,a,m,n) +
+     & (1.0/24.0)*FOCK(k,g)*T2(m,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVV(k,a,e,f) = INTERMOVVV(k,a,e,f) +
+     &  INTERMOVOO(k,a,m,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVVV(k,a,e,f)*T2(j,i,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+        ENDIF
+!
+c     1/12*( ( (F{kg}*T2{fmgn}) * T2+{menf}) * T2{aiej})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(k,f,m,n) = INTERMOVOO(k,f,m,n) +
+     & (1.0/12.0)*FOCK(k,g)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(k,e) = INTERMOV(k,e) +
+     &  INTERMOVOO(k,f,m,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(k,e)*T2(i,j,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/12*( ( (F{ng}*T2{amgn}) * T2+{mekf}) * T2{fjei})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(a,m) = INTERMVO(a,m) +
+     & -(1.0/12.0)*FOCK(n,g)*T2(m,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV(a,e,k,f) = INTERMVVOV(a,e,k,f) +
+     &  INTERMVO(a,m)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVVOV(a,e,k,f)*T2(j,i,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+        ENDIF
+!
+c     -1/12*( ( (T2+{menf}*T2{amfn}) * T2{gjei}) * F{kg})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/12.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(a,g,j,i) = INTERMVVOO(a,g,j,i) +
+     &  INTERMVV(e,a)*T2(j,i,g,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVVOO(a,g,j,i)*FOCK(k,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+        ENDIF
+!
+c     1/12*( ( (T2+{menf}*T2{ejfm}) * T2{aign}) * F{kg})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(n,j) = INTERMOO(n,j) +
+     & (1.0/12.0)*T2(m,n,e,f)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(j,a,i,g) = INTERMOVOV(j,a,i,g) +
+     &  INTERMOO(n,j)*T2(i,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOV(j,a,i,g)*FOCK(k,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     -1/12*( ( (T2+{menf}*T2{eifm}) * T2{ajgn}) * F{kg})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(n,i) = INTERMOO(n,i) +
+     & -(1.0/12.0)*T2(m,n,e,f)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(i,a,j,g) = INTERMOVOV(i,a,j,g) +
+     &  INTERMOO(n,i)*T2(j,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOV(i,a,j,g)*FOCK(k,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     1/3*( ( (T2+{mekf}*T2{ejfn}) * F{ng}) * T2{aigm})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,k,j,n) = INTERMOOOO(m,k,j,n) +
+     & (1.0/3.0)*T2(m,k,e,f)*T2(j,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(m,k,j,g) = INTERMOOOV(m,k,j,g) +
+     &  INTERMOOOO(m,k,j,n)*FOCK(n,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(m,k,j,g)*T2(i,m,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     -1/3*( ( (T2+{mekf}*T2{eifn}) * F{ng}) * T2{ajgm})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,k,i,n) = INTERMOOOO(m,k,i,n) +
+     & -(1.0/3.0)*T2(m,k,e,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(m,k,i,g) = INTERMOOOV(m,k,i,g) +
+     &  INTERMOOOO(m,k,i,n)*FOCK(n,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(m,k,i,g)*T2(j,m,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     -1/4*( ( (T2+{mekf}*T2{emfn}) * F{ng}) * T2{aigj})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(k,n) = INTERMOO(k,n) +
+
+     & -(1.0/4.0)*T2(m,k,e,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(k,g) = INTERMOV(k,g) +
+     &  INTERMOO(k,n)*FOCK(n,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(k,g)*T2(i,j,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (F{ng}*T2{fmgn}) * T2+{mekf}) * T2{aiej})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(f,m) = INTERMVO(f,m) +
+     & -(1.0/6.0)*FOCK(n,g)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVO2(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO2 = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO2(e,k) = INTERMVO2(e,k) +
+     &  INTERMVO(f,m)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVO2(e,k)*T2(i,j,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO2)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (F{ng}*T2{fjgn}) * T2+{mekf}) * T2{aiem})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(f,j) = INTERMVO(f,j) +
+     & (1.0/6.0)*FOCK(n,g)*T2(j,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(j,m,e,k) = INTERMOOVO(j,m,e,k) +
+     &  INTERMVO(f,j)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO(j,m,e,k)*T2(i,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (F{ng}*T2{fign}) * T2+{mekf}) * T2{ajem})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(f,i) = INTERMVO(f,i) +
+     & -(1.0/6.0)*FOCK(n,g)*T2(i,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(i,m,e,k) = INTERMOOVO(i,m,e,k) +
+     &  INTERMVO(f,i)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO(i,m,e,k)*T2(j,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T2+{menf}*T2{aifn}) * T2{ejgm}) * F{kg})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,e,a,i) = INTERMOVVO(m,e,a,i) +
+     & -(1.0/6.0)*T2(m,n,e,f)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOOV(a,i,j,g) = INTERMVOOV(a,i,j,g) +
+     &  INTERMOVVO(m,e,a,i)*T2(j,m,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVOOV(a,i,j,g)*FOCK(k,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (T2+{menf}*T2{ajfn}) * T2{eigm}) * F{kg})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,e,a,j) = INTERMOVVO(m,e,a,j) +
+     & (1.0/6.0)*T2(m,n,e,f)*T2(j,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOOV(a,j,i,g) = INTERMVOOV(a,j,i,g) +
+     &  INTERMOVVO(m,e,a,j)*T2(i,m,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVOOV(a,j,i,g)*FOCK(k,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+        ENDIF
+!
+c     2/3*( ( (T2+{mekf}*T2{amfn}) * F{ng}) * T2{gjei})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(e,k,a,n) = INTERMVOVO(e,k,a,n) +
+     & (2.0/3.0)*T2(m,k,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOVV(e,k,a,g) = INTERMVOVV(e,k,a,g) +
+     &  INTERMVOVO(e,k,a,n)*FOCK(n,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVOVV(e,k,a,g)*T2(j,i,g,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        ENDIF
+        ENDIF
+!
+c     2/3*( ( (F{ng}*T2{ejgm}) * T2+{mekf}) * T2{aifn})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(n,e,j,m) = INTERMOVOO(n,e,j,m) +
+     & (2.0/3.0)*FOCK(n,g)*T2(j,m,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(n,j,k,f) = INTERMOOOV(n,j,k,f) +
+     &  INTERMOVOO(n,e,j,m)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(n,j,k,f)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     -2/3*( ( (F{ng}*T2{eigm}) * T2+{mekf}) * T2{ajfn})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(n,e,i,m) = INTERMOVOO(n,e,i,m) +
+     & -(2.0/3.0)*FOCK(n,g)*T2(i,m,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(n,i,k,f) = INTERMOOOV(n,i,k,f) +
+     &  INTERMOVOO(n,e,i,m)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(n,i,k,f)*T2(j,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     1/3*( ( (T2+{menf}*T1{en}) * F{km}) * T2{fjai})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(m,f) = INTERMOV(m,f) +
+     & (1.0/3.0)*T2(m,n,e,f)*T1(n,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(f,k) = INTERMVO(f,k) +
+     &  INTERMOV(m,f)*FOCK(k,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVO(f,k)*T2(j,i,f,a)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     -1/3*( ( (T2+{menf}*T1{ej}) * T2{aifn}) * F{km})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,n,f,j) = INTERMOOVO(m,n,f,j) +
+     & -(1.0/3.0)*T2(m,n,e,f)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO2(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO2 = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO2(m,j,a,i) = INTERMOOVO2(m,j,a,i) +
+     &  INTERMOOVO(m,n,f,j)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO2(m,j,a,i)*FOCK(k,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO2)
+        ENDIF
+!
+c     1/3*( ( (T2+{menf}*T1{ei}) * T2{ajfn}) * F{km})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,n,f,i) = INTERMOOVO(m,n,f,i) +
+     & (1.0/3.0)*T2(m,n,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO2(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO2 = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO2(m,i,a,j) = INTERMOOVO2(m,i,a,j) +
+     &  INTERMOOVO(m,n,f,i)*T2(j,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO2(m,i,a,j)*FOCK(k,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO2)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/12*( ( (T2+{mekf}*T1{am}) * T2{eifn}) * F{nj})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  k  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,k,f,a) = INTERMVOVV(e,k,f,a) +
+!      & (1.0/12.0)*T2(m,k,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMOVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVOO(k,a,i,n) = INTERMOVOO(k,a,i,n) +
+!      &  INTERMVOVV(e,k,f,a)*T2(i,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMOVOO(k,a,i,n)*FOCK(n,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/12*( ( (T2+{mekf}*T1{am}) * T2{ejfn}) * F{ni})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  k  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,k,f,a) = INTERMVOVV(e,k,f,a) +
+!      & -(1.0/12.0)*T2(m,k,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMOVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVOO(k,a,j,n) = INTERMOVOO(k,a,j,n) +
+!      &  INTERMVOVV(e,k,f,a)*T2(j,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMOVOO(k,a,j,n)*FOCK(n,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOO)
+!         ENDIF
+!
+c     -1/12*( ( (F{ag}*T1{gm}) * T2+{mekf}) * T2{fjei})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(a,m) = INTERMVO(a,m) +
+     & -(1.0/12.0)*FOCK(a,g)*T1(m,g)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV(a,e,k,f) = INTERMVVOV(a,e,k,f) +
+     &  INTERMVO(a,m)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVVOV(a,e,k,f)*T2(j,i,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (T2+{mekf}*T1{am}) * F{eg}) * T2{fjgi})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  k  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,k,f,a) = INTERMVOVV(e,k,f,a) +
+!      & -(1.0/2.0)*T2(m,k,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  k  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         DO  g  = NOS+1, NOS+NVS
+!         INTERMOVVV(k,f,a,g) = INTERMOVVV(k,f,a,g) +
+!      &  INTERMVOVV(e,k,f,a)*FOCK(e,g)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         DO  g  = NOS+1, NOS+NVS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMOVVV(k,f,a,g)*T2(j,i,f,g)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+!
+c     -1/2*( ( (F{nm}*T1{en}) * T2+{mekf}) * T2{fjai})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(m,e) = INTERMOV(m,e) +
+     & -(1.0/2.0)*FOCK(n,m)*T1(n,e)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV2(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV2 = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV2(k,f) = INTERMOV2(k,f) +
+     &  INTERMOV(m,e)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV2(k,f)*T2(j,i,f,a)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV2)
+        ENDIF
+!
+c     -1/2*( ( (T2+{mekf}*T1{fm}) * F{eg}) * T2{gjai})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,k) = INTERMVO(e,k) +
+     & -(1.0/2.0)*T2(m,k,e,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(k,g) = INTERMOV(k,g) +
+     &  INTERMVO(e,k)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(k,g)*T2(j,i,g,a)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     -1/2*( ( (F{eg}*T1{gm}) * T2+{mekf}) * T2{ajfi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(e,m) = INTERMVO(e,m) +
+     & -(1.0/2.0)*FOCK(e,g)*T1(m,g)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(k,f) = INTERMOV(k,f) +
+     &  INTERMVO(e,m)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(k,f)*T2(j,i,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/2*( ( (T2+{mekf}*T1{fj}) * F{eg}) * T2{aigm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(m,e,k,j) = INTERMOVOO(m,e,k,j) +
+     & (1.0/2.0)*T2(m,k,e,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(m,k,j,g) = INTERMOOOV(m,k,j,g) +
+     &  INTERMOVOO(m,e,k,j)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(m,k,j,g)*T2(i,m,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     -1/2*( ( (T2+{mekf}*T1{fi}) * F{eg}) * T2{ajgm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(m,e,k,i) = INTERMOVOO(m,e,k,i) +
+     & -(1.0/2.0)*T2(m,k,e,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(m,k,i,g) = INTERMOOOV(m,k,i,g) +
+     &  INTERMOVOO(m,e,k,i)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(m,k,i,g)*T2(j,m,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     1/2*( ( (T2+{mekf}*T1{ej}) * F{nm}) * T2{aifn})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,k,f,j) = INTERMOOVO(m,k,f,j) +
+     & (1.0/2.0)*T2(m,k,e,f)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(k,f,j,n) = INTERMOVOO(k,f,j,n) +
+     &  INTERMOOVO(m,k,f,j)*FOCK(n,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOO(k,f,j,n)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     -1/2*( ( (T2+{mekf}*T1{ei}) * F{nm}) * T2{ajfn})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,k,f,i) = INTERMOOVO(m,k,f,i) +
+     & -(1.0/2.0)*T2(m,k,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(k,f,i,n) = INTERMOVOO(k,f,i,n) +
+     &  INTERMOOVO(m,k,f,i)*FOCK(n,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOO(k,f,i,n)*T2(j,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     -1/2*( ( (F{eg}*T1{gj}) * T2+{mekf}) * T2{aifm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(e,j) = INTERMVO(e,j) +
+     & -(1.0/2.0)*FOCK(e,g)*T1(j,g)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(j,m,k,f) = INTERMOOOV(j,m,k,f) +
+     &  INTERMVO(e,j)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(j,m,k,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     1/2*( ( (F{eg}*T1{gi}) * T2+{mekf}) * T2{ajfm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(e,i) = INTERMVO(e,i) +
+     & (1.0/2.0)*FOCK(e,g)*T1(i,g)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(i,m,k,f) = INTERMOOOV(i,m,k,f) +
+     &  INTERMVO(e,i)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(i,m,k,f)*T2(j,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T2+{menf}*T1{an}) * T2{ejfi}) * F{km})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,e,f,a) = INTERMOVVV(m,e,f,a) +
+!      & (1.0/6.0)*T2(m,n,e,f)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMOVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVOO(m,a,j,i) = INTERMOVOO(m,a,j,i) +
+!      &  INTERMOVVV(m,e,f,a)*T2(j,i,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMOVOO(m,a,j,i)*FOCK(k,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOO)
+!         ENDIF
+!
+c     1/6*( ( (T2+{mekf}*T1{em}) * T2{fjgi}) * F{ag})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(k,f) = INTERMOV(k,f) +
+     & (1.0/6.0)*T2(m,k,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVO(k,j,g,i) = INTERMOOVO(k,j,g,i) +
+     &  INTERMOV(k,f)*T2(j,i,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO(k,j,g,i)*FOCK(a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     1/6*( ( (T2+{mekf}*T1{ei}) * T2{amfn}) * F{nj})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,k,f,i) = INTERMOOVO(m,k,f,i) +
+     & (1.0/6.0)*T2(m,k,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO2(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO2 = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO2(k,i,a,n) = INTERMOOVO2(k,i,a,n) +
+     &  INTERMOOVO(m,k,f,i)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO2(k,i,a,n)*FOCK(n,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO2)
+        ENDIF
+!
+c     -1/6*( ( (T2+{mekf}*T1{ej}) * T2{amfn}) * F{ni})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,k,f,j) = INTERMOOVO(m,k,f,j) +
+     & -(1.0/6.0)*T2(m,k,e,f)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO2(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO2 = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO2(k,j,a,n) = INTERMOOVO2(k,j,a,n) +
+     &  INTERMOOVO(m,k,f,j)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO2(k,j,a,n)*FOCK(n,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO2)
+        ENDIF
+!
+c     -1/6*( ( (T2+{mekf}*T1{em}) * T2{fjan}) * F{ni})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(k,f) = INTERMOV(k,f) +
+     & -(1.0/6.0)*T2(m,k,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(k,j,a,n) = INTERMOOVO(k,j,a,n) +
+     &  INTERMOV(k,f)*T2(j,n,f,a)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO(k,j,a,n)*FOCK(n,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+
+!
+c     1/6*( ( (T2+{mekf}*T1{em}) * T2{fian}) * F{nj})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(k,f) = INTERMOV(k,f) +
+     & (1.0/6.0)*T2(m,k,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(k,i,a,n) = INTERMOOVO(k,i,a,n) +
+     &  INTERMOV(k,f)*T2(i,n,f,a)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  n  = 1, NOS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOVO(k,i,a,n)*FOCK(n,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     -1/6*( ( (F{ag}*T2{gifm}) * T2+{mekf}) * T1{ej})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOVO(a,i,f,m) = INTERMVOVO(a,i,f,m) +
+     & -(1.0/6.0)*FOCK(a,g)*T2(i,m,g,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVO2(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO2 = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO2(a,i,e,k) = INTERMVOVO2(a,i,e,k) +
+     &  INTERMVOVO(a,i,f,m)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVOVO2(a,i,e,k)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO2)
+        ENDIF
+!
+c     1/6*( ( (F{ag}*T2{gjfm}) * T2+{mekf}) * T1{ei})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOVO(a,j,f,m) = INTERMVOVO(a,j,f,m) +
+     & (1.0/6.0)*FOCK(a,g)*T2(j,m,g,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVO2(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO2 = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO2(a,j,e,k) = INTERMVOVO2(a,j,e,k) +
+     &  INTERMVOVO(a,j,f,m)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVOVO2(a,j,e,k)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO2)
+        ENDIF
+!
+c     1/6*( ( (F{nj}*T1{en}) * T2+{mekf}) * T2{aifm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(j,e) = INTERMOV(j,e) +
+     & (1.0/6.0)*FOCK(n,j)*T1(n,e)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(j,m,k,f) = INTERMOOOV(j,m,k,f) +
+     &  INTERMOV(j,e)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(j,m,k,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     -1/6*( ( (F{ni}*T1{en}) * T2+{mekf}) * T2{ajfm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(i,e) = INTERMOV(i,e) +
+     & -(1.0/6.0)*FOCK(n,i)*T1(n,e)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(i,m,k,f) = INTERMOOOV(i,m,k,f) +
+     &  INTERMOV(i,e)*T2(m,k,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOOOV(i,m,k,f)*T2(j,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/4*( ( (F{nm}*T1{an}) * T2+{mekf}) * T2{fjei})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOV(m,a) = INTERMOV(m,a) +
+!      & (1.0/4.0)*FOCK(n,m)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  k  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVOV(a,e,k,f) = INTERMVVOV(a,e,k,f) +
+!      &  INTERMOV(m,a)*T2(m,k,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMVVOV(a,e,k,f)*T2(j,i,f,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+c     -1/6*( ( (T1+{me}*F{am}) * T2{fjei}) * T1+{kf})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/6.0)*T1(m,e)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(a,f,j,i) = INTERMVVOO(a,f,j,i) +
+     &  INTERMVV(e,a)*T2(j,i,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVVOO(a,f,j,i)*T1(k,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (F{mf}*T1{am}) * T2{ejfi}) * T1+{ke})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVV(f,a) = INTERMVV(f,a) +
+!      & -(1.0/2.0)*FOCK(m,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,e,j,i) = INTERMVVOO(a,e,j,i) +
+!      &  INTERMVV(f,a)*T2(j,i,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMVVOO(a,e,j,i)*T1(k,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T1+{me}*T1{am}) * T2{ejfi}) * F{kf})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & (1.0/6.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVO(a,j,f,i) = INTERMVOVO(a,j,f,i) +
+!      &  INTERMVV(e,a)*T2(j,i,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMVOVO(a,j,f,i)*FOCK(k,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         ENDIF
+!         ENDIF
+!
+c     -1/6*( ( (F{kf}*T1{fm}) * T1+{me}) * T2{ejai})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(k,m) = INTERMOO(k,m) +
+     & -(1.0/6.0)*FOCK(k,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(k,e) = INTERMOV(k,e) +
+     &  INTERMOO(k,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(k,e)*T2(j,i,e,a)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( ( (T1+{ke}*T1{em}) * F{mf}) * T2{fjai})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(k,m) = INTERMOO(k,m) +
+     & -(1.0/2.0)*T1(k,e)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(k,f) = INTERMOV(k,f) +
+     &  INTERMOO(k,m)*FOCK(m,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(k,f)*T2(j,i,f,a)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( ( (T1+{kf}*F{fm}) * T1+{me}) * T2{ejai})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(k,m) = INTERMOO(k,m) +
+     & -(1.0/2.0)*T1(k,f)*FOCK(f,m)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(k,e) = INTERMOV(k,e) +
+     &  INTERMOO(k,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOV(k,e)*T2(j,i,e,a)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/3*( ( (T2+{mekf}*F{am}) * T1{fj}) * T1{ei})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  k  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVV(e,k,f,a) = INTERMVOVV(e,k,f,a) +
+     & -(1.0/3.0)*T2(m,k,e,f)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(e,k,a,j) = INTERMVOVO(e,k,a,j) +
+     &  INTERMVOVV(e,k,f,a)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMVOVO(e,k,a,j)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T1+{me}*T1{ej}) * T2{aifm}) * F{kf})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,j) = INTERMOO(m,j) +
+     & -(1.0/6.0)*T1(m,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(j,a,i,f) = INTERMOVOV(j,a,i,f) +
+     &  INTERMOO(m,j)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOV(j,a,i,f)*FOCK(k,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (T1+{me}*T1{ei}) * T2{ajfm}) * F{kf})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     & (1.0/6.0)*T1(m,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(i,a,j,f) = INTERMOVOV(i,a,j,f) +
+     &  INTERMOO(m,i)*T2(j,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOV(i,a,j,f)*FOCK(k,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( ( (F{mf}*T1{fj}) * T2{aiem}) * T1+{ke})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,j) = INTERMOO(m,j) +
+     & -(1.0/2.0)*FOCK(m,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOV(j,a,i,e) = INTERMOVOV(j,a,i,e) +
+     &  INTERMOO(m,j)*T2(i,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOV(j,a,i,e)*T1(k,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     1/2*( ( (F{mf}*T1{fi}) * T2{ajem}) * T1+{ke})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     & (1.0/2.0)*FOCK(m,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOV(i,a,j,e) = INTERMOVOV(i,a,j,e) +
+     &  INTERMOO(m,i)*T2(j,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOV(i,a,j,e)*T1(k,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/3*( ( (T2+{mekf}*T1{am}) * F{fj}) * T1{ei})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  k  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,k,f,a) = INTERMVOVV(e,k,f,a) +
+!      & -(1.0/3.0)*T2(m,k,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVO(e,k,a,j) = INTERMVOVO(e,k,a,j) +
+!      &  INTERMVOVV(e,k,f,a)*FOCK(f,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMVOVO(e,k,a,j)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/3*( ( (T2+{mekf}*T1{am}) * F{fi}) * T1{ej})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  k  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,k,f,a) = INTERMVOVV(e,k,f,a) +
+!      & (1.0/3.0)*T2(m,k,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVO(e,k,a,i) = INTERMVOVO(e,k,a,i) +
+!      &  INTERMVOVV(e,k,f,a)*FOCK(f,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  k  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(k,a,j,i) = VT(k,a,j,i) +
+!      &  INTERMVOVO(e,k,a,i)*T1(j,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         ENDIF
+!         ENDIF
+!
+c     -1/6*( ( (T1+{me}*F{ej}) * T2{aifm}) * T1+{kf})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,j) = INTERMOO(m,j) +
+     & -(1.0/6.0)*T1(m,e)*FOCK(e,j)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(j,a,i,f) = INTERMOVOV(j,a,i,f) +
+     &  INTERMOO(m,j)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOV(j,a,i,f)*T1(k,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (T1+{me}*F{ei}) * T2{ajfm}) * T1+{kf})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     & (1.0/6.0)*T1(m,e)*FOCK(e,i)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(i,a,j,f) = INTERMOVOV(i,a,j,f) +
+     &  INTERMOO(m,i)*T2(j,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(k,a,j,i) = VT(k,a,j,i) +
+     &  INTERMOVOV(i,a,j,f)*T1(k,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+
+        DO  a  = NOS+1, NOS+NVS
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  k  = 1, NOS
+        VT(a,k,i,j) = VT(k,a,j,i)
+        VT(j,i,k,a) = VT(k,a,j,i)
+        VT(i,j,a,k) = VT(k,a,j,i)
+        ENDDO; ENDDO; ENDDO; ENDDO
+
+      END
\ No newline at end of file
diff --git a/src/tce/ducc/hhpp.F b/src/tce/ducc/hhpp.F
new file mode 100644
index 00000000000..6f99e899031
--- /dev/null
+++ b/src/tce/ducc/hhpp.F
@@ -0,0 +1,7351 @@
+      SUBROUTINE HHPP(NOS,NVS,NVAS,NACTV,T1,T2,
+     &                FOCK,V,DUCC_MODEL,NONHF,VT)
+#ifndef OPTIMIZE_DUCC
+CDIR$ OPTIMIZE: 2
+#endif
+      IMPLICIT NONE
+      INTEGER          :: A, B, C, D   ! FIXED VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: E, F, G, H   ! FREE VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: I, J, K, L   ! FIXED OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: M, N, O, P   ! FREE OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: NOS, NVS     ! # OF OCCUPIED/VIRTUAL SPINORBITALS
+      INTEGER          :: NVAS         ! # OF ALPHA VIRTUAL SPINORBITALS
+      INTEGER          :: NACTV        ! # OF ACTIVE VIRTUAL ORBITALS
+      INTEGER          :: DUCC_MODEL
+      LOGICAL          :: NONHF
+      DOUBLE PRECISION :: FOCK(NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: V(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: VT(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)     ! TRANSFORMED 2E- INTEGRALS
+C
+C     CLUSTER OPERATORS: OCCUPIED IS NUMBERED 1--NOS AND VIRTUAL IS NUMBERED (NOS+1)--(NOS+NVS)
+      DOUBLE PRECISION :: T1(NOS,NOS+1:NOS+NVS)                   ! (OCCUPIED,VIRTUAL)
+      DOUBLE PRECISION :: T2(NOS,NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS) ! (OCCUPIED,OCCUPIED,VIRTUAL,VIRTUAL)
+C
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVV2(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVVV(:,:,:,:)
+
+!
+c     1*V{aibj}
+c      Commutator = 0, PT Order = 1
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) + V(a,b,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*F{mi}*T2{ajbm}
+! c      Commutator = 1, PT Order = 1
+! !
+!         IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      & FOCK(m,i)*T2(j,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+c     1*F{be}*T2{aiej}
+c      Commutator = 1, PT Order = 1
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     & FOCK(b,e)*T2(i,j,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     -1*F{ae}*T2{biej}
+c      Commutator = 1, PT Order = 1
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     & -(1.0)*FOCK(a,e)*T2(i,j,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*F{mj}*T2{aibm}
+! c      Commutator = 1, PT Order = 1
+! !
+!         IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      & -(1.0)*FOCK(m,j)*T2(i,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+c     -1*V{ajme}*T2{biem}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     & -(1.0)*V(a,m,j,e)*T2(i,m,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1*V{aime}*T2{bjem}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     & V(a,m,i,e)*T2(j,m,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     -1*V{bime}*T2{ajem}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     & -(1.0)*V(b,m,i,e)*T2(j,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1/2*V{aebf}*T2{eifj}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     & (1.0/2.0)*V(a,b,e,f)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*V{minj}*T2{ambn}
+! c      Commutator = 1, PT Order = 2
+! !
+!         IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      & (1.0/2.0)*V(m,n,i,j)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+c     1*V{bjme}*T2{aiem}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     & V(b,m,j,e)*T2(i,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*V{bimj}*T1{am}
+! c      Commutator = 1, PT Order = 3
+! !
+!         IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      & V(b,m,i,j)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+c     -1*V{ajbe}*T1{ei}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     & -(1.0)*V(a,b,j,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1*V{aibe}*T1{ej}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     & V(a,b,i,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*V{aimj}*T1{bm}
+! c      Commutator = 1, PT Order = 3
+! !
+!         IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      & -(1.0)*V(a,m,i,j)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+c     -1/2*( (V{menf}*T2{bmfn}) * T2{aiej})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,b) = INTERMVV(e,b) +
+     & -(1.0/2.0)*V(m,n,e,f)*T2(m,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(e,b)*T2(i,j,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1*( (V{menf}*T2{aiem}) * T2{bjfn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,a,i) = INTERMOVVO(n,f,a,i) +
+     & V(m,n,e,f)*T2(i,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVVO(n,f,a,i)*T2(j,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (V{menf}*T2{eifm}) * T2{ajbn})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(n,i) = INTERMOO(n,i) +
+!      & -(1.0/2.0)*V(m,n,e,f)*T2(i,m,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(n,i)*T2(j,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/4*( (T2+{menf}*V{eifm}) * T2{ajbn})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(n,i) = INTERMOO(n,i) +
+!      & -(1.0/4.0)*T2(m,n,e,f)*V(e,f,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(n,i)*T2(j,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!
+c     -1*( (V{menf}*T2{biem}) * T2{ajfn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,b,i) = INTERMOVVO(n,f,b,i) +
+     & -(1.0)*V(m,n,e,f)*T2(i,m,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVVO(n,f,b,i)*T2(j,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     -1/2*( (T2+{menf}*V{ajem}) * T2{bifn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,a,j) = INTERMOVVO(n,f,a,j) +
+     & -(1.0/2.0)*T2(m,n,e,f)*V(a,e,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVVO(n,f,a,j)*T2(i,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{bmfn}) * V{aiej})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,b) = INTERMVV(e,b) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(m,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(e,b)*V(a,e,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/4*( (T2+{menf}*V{ejfm}) * T2{aibn})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(n,j) = INTERMOO(n,j) +
+!      & (1.0/4.0)*T2(m,n,e,f)*V(e,f,j,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(n,j)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!
+c     1/2*( (T2+{menf}*V{aiem}) * T2{bjfn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,a,i) = INTERMOVVO(n,f,a,i) +
+     & (1.0/2.0)*T2(m,n,e,f)*V(a,e,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVVO(n,f,a,i)*T2(j,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     -1/2*( (T2+{menf}*V{biem}) * T2{ajfn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,b,i) = INTERMOVVO(n,f,b,i) +
+     & -(1.0/2.0)*T2(m,n,e,f)*V(b,e,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVVO(n,f,b,i)*T2(j,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     1/2*( (T2+{menf}*V{bjem}) * T2{aifn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,b,j) = INTERMOVVO(n,f,b,j) +
+     & (1.0/2.0)*T2(m,n,e,f)*V(b,e,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVVO(n,f,b,j)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (V{menf}*T2{ejfm}) * T2{aibn})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(n,j) = INTERMOO(n,j) +
+!      & (1.0/2.0)*V(m,n,e,f)*T2(j,m,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(n,j)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!
+c     1/4*( (T2+{menf}*V{bmen}) * T2{aifj})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(f,b) = INTERMVV(f,b) +
+     & (1.0/4.0)*T2(m,n,e,f)*V(b,e,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(f,b)*T2(i,j,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1/2*( (V{menf}*T2{amfn}) * T2{biej})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & (1.0/2.0)*V(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(e,a)*T2(i,j,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1/4*( (T2+{menf}*T2{eifn}) * V{ajbm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     & (1.0/4.0)*T2(m,n,e,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOO(m,i)*V(a,b,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*V{amen}) * T2{bifj})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(f,a) = INTERMVV(f,a) +
+     & -(1.0/4.0)*T2(m,n,e,f)*V(a,e,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(f,a)*T2(i,j,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{ejfn}) * V{aibm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,j) = INTERMOO(m,j) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(j,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOO(m,j)*V(a,b,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/8*( (T2+{menf}*T2{ambn}) * V{eifj})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVV(e,f,a,b) = INTERMVVVV(e,f,a,b) +
+!      & (1.0/8.0)*T2(m,n,e,f)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVVV(e,f,a,b)*V(e,f,i,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/4*( (V{menf}*T2{ambn}) * T2{eifj})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVV(e,f,a,b) = INTERMVVVV(e,f,a,b) +
+!      & (1.0/4.0)*V(m,n,e,f)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVVV(e,f,a,b)*T2(i,j,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+!
+c     1/4*( (T2+{menf}*T2{amfn}) * V{biej})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & (1.0/4.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(e,a)*V(b,e,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1/8*( (T2+{menf}*V{ambn}) * T2{eifj})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVV(e,f,a,b) = INTERMVVVV(e,f,a,b) +
+     & (1.0/8.0)*T2(m,n,e,f)*V(a,b,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVVV(e,f,a,b)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVV)
+        ENDIF
+!
+c     -1/2*( (T1+{me}*F{bm}) * T2{aiej})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(e,b) = INTERMVV(e,b) +
+     & -(1.0/2.0)*T1(m,e)*FOCK(b,m)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(e,b)*T2(i,j,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (F{me}*T1{bm}) * T2{aiej})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,b) = INTERMVV(e,b) +
+!      & -(1.0)*FOCK(m,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVV(e,b)*T2(i,j,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (F{me}*T1{ei}) * T2{ajbm})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(m,i) = INTERMOO(m,i) +
+!      & FOCK(m,e)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(m,i)*T2(j,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+!
+c     1/2*( (T1+{me}*F{am}) * T2{biej})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & (1.0/2.0)*T1(m,e)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(e,a)*T2(i,j,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (F{me}*T1{am}) * T2{biej})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & FOCK(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVV(e,a)*T2(i,j,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (T1+{me}*F{ei}) * T2{ajbm})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(m,i) = INTERMOO(m,i) +
+!      & (1.0/2.0)*T1(m,e)*FOCK(e,i)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(m,i)*T2(j,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T1+{me}*F{ej}) * T2{aibm})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(m,j) = INTERMOO(m,j) +
+!      & -(1.0/2.0)*T1(m,e)*FOCK(e,j)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(m,j)*T2(i,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (F{me}*T1{ej}) * T2{aibm})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(m,j) = INTERMOO(m,j) +
+!      & -(1.0)*FOCK(m,e)*T1(j,e)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(m,j)*T2(i,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+!
+c     -1*( (T1+{me}*V{bmef}) * T2{aifj})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(b,f) = INTERMVV(b,f) +
+     & -(1.0)*T1(m,e)*V(b,e,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(b,f)*T2(i,j,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1*( (T1+{me}*V{bief}) * T2{ajfm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,b,i,f) = INTERMOVOV(m,b,i,f) +
+     & -(1.0)*T1(m,e)*V(b,e,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(m,b,i,f)*T2(j,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (T1+{me}*V{einj}) * T2{ambn})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+!         INTERMOOOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOOO(m,i,n,j) = INTERMOOOO(m,i,n,j) +
+!      & T1(m,e)*V(e,n,i,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOOOO(m,i,n,j)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOOO)
+!         ENDIF
+!
+c     1/2*( (T1+{me}*T2{eifm}) * V{ajbf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) +
+     & (1.0/2.0)*T1(m,e)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOV(i,f)*V(a,b,j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     -1*( (T1+{me}*T2{eifj}) * V{ambf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,i,f,j) = INTERMOOVO(m,i,f,j) +
+     & -(1.0)*T1(m,e)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOOVO(m,i,f,j)*V(a,b,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     -1*( (V{bemf}*T1{ei}) * T2{ajfm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(b,m,f,i) = INTERMVOVO(b,m,f,i) +
+     & -(1.0)*V(b,m,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOVO(b,m,f,i)*T2(j,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1*( (T1+{me}*V{aief}) * T2{bjfm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,a,i,f) = INTERMOVOV(m,a,i,f) +
+     & T1(m,e)*V(a,e,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(m,a,i,f)*T2(j,m,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1/2*( (T1+{me}*T2{amen}) * V{binj})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(a,n) = INTERMVO(a,n) +
+     & -(1.0/2.0)*T1(m,e)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVO(a,n)*V(b,n,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     1*( (T1+{me}*V{amef}) * T2{bifj})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(a,f) = INTERMVV(a,f) +
+     & T1(m,e)*V(a,e,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(a,f)*T2(i,j,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1*( (T1+{me}*T2{bjen}) * V{ainm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,b,j,n) = INTERMOVOO(m,b,j,n) +
+     & -(1.0)*T1(m,e)*T2(j,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOO(m,b,j,n)*V(a,n,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (V{mjne}*T1{am}) * T2{bien})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVV(j,n,e,a) = INTERMOOVV(j,n,e,a) +
+!      & V(m,n,j,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOOVV(j,n,e,a)*T2(i,n,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         ENDIF
+!
+c     1*( (V{aemf}*T1{ei}) * T2{bjfm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(a,m,f,i) = INTERMVOVO(a,m,f,i) +
+     & V(a,m,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOVO(a,m,f,i)*T2(j,m,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T2{bmen}) * V{ainj})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(b,n) = INTERMVO(b,n) +
+     & (1.0/2.0)*T1(m,e)*T2(m,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVO(b,n)*V(a,n,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (V{mine}*T1{em}) * T2{ajbn})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(i,n) = INTERMOO(i,n) +
+!      & -(1.0)*V(m,n,i,e)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(i,n)*T2(j,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!
+c     -1/2*( (T1+{me}*T2{ejfm}) * V{aibf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) +
+     & -(1.0/2.0)*T1(m,e)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOV(j,f)*V(a,b,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (V{mine}*T1{ej}) * T2{ambn})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+!         INTERMOOOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOOO(m,i,n,j) = INTERMOOOO(m,i,n,j) +
+!      & (1.0/2.0)*V(m,n,i,e)*T1(j,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOOOO(m,i,n,j)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOOO)
+!         ENDIF
+!
+c     -1*( (T1+{me}*T2{aien}) * V{bjnm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,a,i,n) = INTERMOVOO(m,a,i,n) +
+     & -(1.0)*T1(m,e)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOO(m,a,i,n)*V(b,n,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1*( (V{bemf}*T1{ej}) * T2{aifm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(b,m,f,j) = INTERMVOVO(b,m,f,j) +
+     & V(b,m,e,f)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOVO(b,m,f,j)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     -1*( (V{aemf}*T1{ej}) * T2{bifm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(a,m,f,j) = INTERMVOVO(a,m,f,j) +
+     & -(1.0)*V(a,m,e,f)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOVO(a,m,f,j)*T2(i,m,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1*( (T1+{me}*T2{bien}) * V{ajnm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,b,i,n) = INTERMOVOO(m,b,i,n) +
+     & T1(m,e)*T2(i,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOO(m,b,i,n)*V(a,n,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (V{mine}*T1{am}) * T2{bjen})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVV(i,n,e,a) = INTERMOOVV(i,n,e,a) +
+!      & -(1.0)*V(m,n,i,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOOVV(i,n,e,a)*T2(j,n,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         ENDIF
+!
+c     1*( (T1+{me}*T2{ajen}) * V{binm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,a,j,n) = INTERMOVOO(m,a,j,n) +
+     & T1(m,e)*T2(j,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOO(m,a,j,n)*V(b,n,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (T1+{me}*V{einm}) * T2{ajbn})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(i,n) = INTERMOO(i,n) +
+!      & -(1.0)*T1(m,e)*V(e,n,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(i,n)*T2(j,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (V{mjne}*T1{em}) * T2{aibn})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(j,n) = INTERMOO(j,n) +
+!      & V(m,n,j,e)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(j,n)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!
+c     -1*( (V{bemf}*T1{em}) * T2{aifj})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(b,f) = INTERMVV(b,f) +
+     & -(1.0)*V(b,m,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(b,f)*T2(i,j,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (V{mjne}*T1{ei}) * T2{ambn})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+!         INTERMOOOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOOO(m,j,n,i) = INTERMOOOO(m,j,n,i) +
+!      & -(1.0/2.0)*V(m,n,j,e)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOOOO(m,j,n,i)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (T1+{me}*V{ejnm}) * T2{aibn})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(j,n) = INTERMOO(j,n) +
+!      & T1(m,e)*V(e,n,j,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(j,n)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!
+c     1*( (V{aemf}*T1{em}) * T2{bifj})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(a,f) = INTERMVV(a,f) +
+     & V(a,m,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(a,f)*T2(i,j,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1*( (T1+{me}*V{ajef}) * T2{bifm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,a,j,f) = INTERMOVOV(m,a,j,f) +
+     & -(1.0)*T1(m,e)*V(a,e,j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(m,a,j,f)*T2(i,m,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (V{mine}*T1{bm}) * T2{ajen})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVV(i,n,e,b) = INTERMOOVV(i,n,e,b) +
+!      & V(m,n,i,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOOVV(i,n,e,b)*T2(j,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (V{mjne}*T1{bm}) * T2{aien})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVV(j,n,e,b) = INTERMOOVV(j,n,e,b) +
+!      & -(1.0)*V(m,n,j,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOOVV(j,n,e,b)*T2(i,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         ENDIF
+!
+c     1*( (T1+{me}*V{bjef}) * T2{aifm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,b,j,f) = INTERMOVOV(m,b,j,f) +
+     & T1(m,e)*V(b,e,j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(m,b,j,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (V{bemf}*T1{am}) * T2{eifj})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVV(b,e,f,a) = INTERMVVVV(b,e,f,a) +
+!      & (1.0/2.0)*V(b,m,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVVV(b,e,f,a)*T2(i,j,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (V{aemf}*T1{bm}) * T2{eifj})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVV(a,e,f,b) = INTERMVVVV(a,e,f,b) +
+!      & -(1.0/2.0)*V(a,m,e,f)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVVV(a,e,f,b)*T2(i,j,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (V{minj}*T1{am}) * T1{bn})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOOOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOOOV(i,n,j,a) = INTERMOOOV(i,n,j,a) +
+!      & V(m,n,i,j)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOOOV(i,n,j,a)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOOV)
+!         ENDIF
+!
+c     1*( (V{aebf}*T1{ei}) * T1{fj})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  1:NOS))
+        INTERMVVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVO(a,b,f,i) = INTERMVVVO(a,b,f,i) +
+     & V(a,b,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVVO(a,b,f,i)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (T1+{me}*T1{am}) * V{biej})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & (1.0/2.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVV(e,a)*V(b,e,i,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!
+c     -1/2*( (T1+{me}*T1{ej}) * V{aibm})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,j) = INTERMOO(m,j) +
+     & -(1.0/2.0)*T1(m,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOO(m,j)*V(a,b,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T1{ei}) * V{ajbm})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     & (1.0/2.0)*T1(m,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOO(m,i)*V(a,b,j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T1+{me}*T1{bm}) * V{aiej})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,b) = INTERMVV(e,b) +
+!      & -(1.0/2.0)*T1(m,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVV(e,b)*V(a,e,i,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (V{bime}*T1{am}) * T1{ej})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(b,i,e,a) = INTERMVOVV(b,i,e,a) +
+!      & V(b,m,i,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVOVV(b,i,e,a)*T1(j,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (V{aime}*T1{bm}) * T1{ej})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(a,i,e,b) = INTERMVOVV(a,i,e,b) +
+!      & -(1.0)*V(a,m,i,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVOVV(a,i,e,b)*T1(j,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (V{bjme}*T1{am}) * T1{ei})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(b,j,e,a) = INTERMVOVV(b,j,e,a) +
+!      & -(1.0)*V(b,m,j,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVOVV(b,j,e,a)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (V{ajme}*T1{bm}) * T1{ei})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(a,j,e,b) = INTERMVOVV(a,j,e,b) +
+!      & V(a,m,j,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVOVV(a,j,e,b)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/24*( ( (T2+{menf}*T2{ambn}) * T2{eifo}) * F{oj})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVV(e,f,a,b) = INTERMVVVV(e,f,a,b) +
+!      & -(1.0/24.0)*T2(m,n,e,f)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,b,i,o) = INTERMVVOO(a,b,i,o) +
+!      &  INTERMVVVV(e,f,a,b)*T2(i,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVOO(a,b,i,o)*FOCK(o,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!
+c     -1/6*( ( (F{bg}*T2{fjgn}) * T2+{menf}) * T2{aiem})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(b,f,j,n) = INTERMVVOO(b,f,j,n) +
+     & -(1.0/6.0)*FOCK(b,g)*T2(j,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOOV(b,j,m,e) = INTERMVOOV(b,j,m,e) +
+     &  INTERMVVOO(b,f,j,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOOV(b,j,m,e)*T2(i,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/24*( ( (T2+{menf}*T2{ambn}) * T2{ejfo}) * F{oi})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVV(e,f,a,b) = INTERMVVVV(e,f,a,b) +
+!      & (1.0/24.0)*T2(m,n,e,f)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,b,j,o) = INTERMVVOO(a,b,j,o) +
+!      &  INTERMVVVV(e,f,a,b)*T2(j,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVOO(a,b,j,o)*FOCK(o,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!
+c     1/6*( ( (T2+{menf}*T2{ameo}) * T2{bjfn}) * F{oi})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,a,o) = INTERMOVVO(n,f,a,o) +
+     & (1.0/6.0)*T2(m,n,e,f)*T2(m,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(a,o,b,j) = INTERMVOVO(a,o,b,j) +
+     &  INTERMOVVO(n,f,a,o)*T2(j,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOVO(a,o,b,j)*FOCK(o,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/4*( ( (F{om}*T2{anbo}) * T2+{menf}) * T2{eifj})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOVOV(m,a,n,b) = INTERMOVOV(m,a,n,b) +
+!      & (1.0/4.0)*FOCK(o,m)*T2(n,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVV(a,b,e,f) = INTERMVVVV(a,b,e,f) +
+!      &  INTERMOVOV(m,a,n,b)*T2(m,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVVV(a,b,e,f)*T2(i,j,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+!
+c     1/2*( ( (T2+{menf}*T2{aien}) * F{om}) * T2{bjfo})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,f,a,i) = INTERMOVVO(m,f,a,i) +
+     & (1.0/2.0)*T2(m,n,e,f)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(f,a,i,o) = INTERMVVOO(f,a,i,o) +
+     &  INTERMOVVO(m,f,a,i)*FOCK(o,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVOO(f,a,i,o)*T2(j,o,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/12*( ( (T2+{menf}*T2{enfo}) * F{oi}) * T2{ajbm})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(m,o) = INTERMOO(m,o) +
+!      & (1.0/12.0)*T2(m,n,e,f)*T2(n,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO2(1:NOS,1:NOS))
+!         INTERMOO2 = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOO2(m,i) = INTERMOO2(m,i) +
+!      &  INTERMOO(m,o)*FOCK(o,i)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO2(m,i)*T2(j,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO2)
+!         ENDIF
+!
+c     1/2*( ( (T2+{menf}*T2{bjfn}) * F{eg}) * T2{aigm})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,e,b,j) = INTERMOVVO(m,e,b,j) +
+     & (1.0/2.0)*T2(m,n,e,f)*T2(j,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(m,b,j,g) = INTERMOVOV(m,b,j,g) +
+     &  INTERMOVVO(m,e,b,j)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(m,b,j,g)*T2(i,m,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/4*( ( (T2+{menf}*F{om}) * T2{ejfo}) * T2{aibn})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVO(e,n,f,o) = INTERMVOVO(e,n,f,o) +
+!      & -(1.0/4.0)*T2(m,n,e,f)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(n,j) = INTERMOO(n,j) +
+!      &  INTERMVOVO(e,n,f,o)*T2(j,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(n,j)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!
+c     -1/2*( ( (F{om}*T2{bnfo}) * T2+{menf}) * T2{aiej})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,b,n,f) = INTERMOVOV(m,b,n,f) +
+     & -(1.0/2.0)*FOCK(o,m)*T2(n,o,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(b,e) = INTERMVV(b,e) +
+     &  INTERMOVOV(m,b,n,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+
+     &  INTERMVV(b,e)*T2(i,j,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1/6*( ( (F{ag}*T2{fjgn}) * T2+{menf}) * T2{biem})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(a,f,j,n) = INTERMVVOO(a,f,j,n) +
+     & (1.0/6.0)*FOCK(a,g)*T2(j,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOOV(a,j,m,e) = INTERMVOOV(a,j,m,e) +
+     &  INTERMVVOO(a,f,j,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOOV(a,j,m,e)*T2(i,m,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+!
+c     -1/6*( ( (T2+{menf}*T2{bmeo}) * T2{ajfn}) * F{oi})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,b,o) = INTERMOVVO(n,f,b,o) +
+     & -(1.0/6.0)*T2(m,n,e,f)*T2(m,o,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(b,o,a,j) = INTERMVOVO(b,o,a,j) +
+     &  INTERMOVVO(n,f,b,o)*T2(j,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOVO(b,o,a,j)*FOCK(o,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     -1/2*( ( (T2+{menf}*T2{bien}) * F{om}) * T2{ajfo})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,f,b,i) = INTERMOVVO(m,f,b,i) +
+     & -(1.0/2.0)*T2(m,n,e,f)*T2(i,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(f,b,i,o) = INTERMVVOO(f,b,i,o) +
+     &  INTERMOVVO(m,f,b,i)*FOCK(o,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVOO(f,b,i,o)*T2(j,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+!
+c     -1/12*( ( (T2+{menf}*T2{amen}) * T2{bjfo}) * F{oi})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(f,a) = INTERMVV(f,a) +
+     & -(1.0/12.0)*T2(m,n,e,f)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(a,b,j,o) = INTERMVVOO(a,b,j,o) +
+     &  INTERMVV(f,a)*T2(j,o,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVOO(a,b,j,o)*FOCK(o,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/4*( ( (T2+{menf}*T2{ambn}) * F{eg}) * T2{figj})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVV(e,f,a,b) = INTERMVVVV(e,f,a,b) +
+!      & -(1.0/4.0)*T2(m,n,e,f)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVV2(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVVVV2 = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         DO  g  = NOS+1, NOS+NVS
+!         INTERMVVVV2(f,a,b,g) = INTERMVVVV2(f,a,b,g) +
+!      &  INTERMVVVV(e,f,a,b)*FOCK(e,g)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         DO  g  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVVV2(f,a,b,g)*T2(i,j,f,g)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV2)
+!         ENDIF
+!
+c     -1/6*( ( (F{ag}*T2{eigm}) * T2+{menf}) * T2{bjfn})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(a,e,i,m) = INTERMVVOO(a,e,i,m) +
+     & -(1.0/6.0)*FOCK(a,g)*T2(i,m,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOOV(a,i,n,f) = INTERMVOOV(a,i,n,f) +
+     &  INTERMVVOO(a,e,i,m)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOOV(a,i,n,f)*T2(j,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+!
+c     1/12*( ( (T2+{menf}*T2{bmfn}) * T2{eigj}) * F{ag})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,b) = INTERMVV(e,b) +
+     & (1.0/12.0)*T2(m,n,e,f)*T2(m,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOVO(b,i,g,j) = INTERMVOVO(b,i,g,j) +
+     &  INTERMVV(e,b)*T2(i,j,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOVO(b,i,g,j)*FOCK(a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1/2*( ( (F{om}*T2{anfo}) * T2+{menf}) * T2{biej})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,a,n,f) = INTERMOVOV(m,a,n,f) +
+     & (1.0/2.0)*FOCK(o,m)*T2(n,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(a,e) = INTERMVV(a,e) +
+     &  INTERMOVOV(m,a,n,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(a,e)*T2(i,j,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/4*( ( (T2+{menf}*F{om}) * T2{eifo}) * T2{ajbn})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVO(e,n,f,o) = INTERMVOVO(e,n,f,o) +
+!      & (1.0/4.0)*T2(m,n,e,f)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(n,i) = INTERMOO(n,i) +
+!      &  INTERMVOVO(e,n,f,o)*T2(i,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(n,i)*T2(j,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/4*( ( (T2+{menf}*T2{eifn}) * F{om}) * T2{ajbo})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(m,i) = INTERMOO(m,i) +
+!      & -(1.0/4.0)*T2(m,n,e,f)*T2(i,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO2(1:NOS,1:NOS))
+!         INTERMOO2 = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOO2(i,o) = INTERMOO2(i,o) +
+!      &  INTERMOO(m,i)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO2(i,o)*T2(j,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO2)
+!         ENDIF
+!
+c     1/12*( ( (T2+{menf}*T2{bmen}) * T2{ajfo}) * F{oi})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(f,b) = INTERMVV(f,b) +
+     & (1.0/12.0)*T2(m,n,e,f)*T2(m,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(b,a,j,o) = INTERMVVOO(b,a,j,o) +
+     &  INTERMVV(f,b)*T2(j,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVOO(b,a,j,o)*FOCK(o,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+!
+c     -1/6*( ( (T2+{menf}*T2{ameo}) * T2{bifn}) * F{oj})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,a,o) = INTERMOVVO(n,f,a,o) +
+     & -(1.0/6.0)*T2(m,n,e,f)*T2(m,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(a,o,b,i) = INTERMVOVO(a,o,b,i) +
+     &  INTERMOVVO(n,f,a,o)*T2(i,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOVO(a,o,b,i)*FOCK(o,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1/6*( ( (T2+{menf}*T2{bmeo}) * T2{aifn}) * F{oj})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,b,o) = INTERMOVVO(n,f,b,o) +
+     & (1.0/6.0)*T2(m,n,e,f)*T2(m,o,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(b,o,a,i) = INTERMVOVO(b,o,a,i) +
+     &  INTERMOVVO(n,f,b,o)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOVO(b,o,a,i)*FOCK(o,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1/6*( ( (F{bg}*T2{fign}) * T2+{menf}) * T2{ajem})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(b,f,i,n) = INTERMVVOO(b,f,i,n) +
+     & (1.0/6.0)*FOCK(b,g)*T2(i,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOOV(b,i,m,e) = INTERMVOOV(b,i,m,e) +
+     &  INTERMVVOO(b,f,i,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOOV(b,i,m,e)*T2(j,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/12*( ( (T2+{menf}*T2{eifm}) * T2{anbo}) * F{oj})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(n,i) = INTERMOO(n,i) +
+!      & -(1.0/12.0)*T2(m,n,e,f)*T2(i,m,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOVVO(i,a,b,o) = INTERMOVVO(i,a,b,o) +
+!      &  INTERMOO(n,i)*T2(n,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOVVO(i,a,b,o)*FOCK(o,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVO)
+!         ENDIF
+!
+c     1/12*( ( (F{bg}*T2{fmgn}) * T2+{menf}) * T2{aiej})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(b,f,m,n) = INTERMVVOO(b,f,m,n) +
+     & (1.0/12.0)*FOCK(b,g)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(b,e) = INTERMVV(b,e) +
+     &  INTERMVVOO(b,f,m,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(b,e)*T2(i,j,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1/2*( ( (T2+{menf}*T2{ajen}) * F{om}) * T2{bifo})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,f,a,j) = INTERMOVVO(m,f,a,j) +
+     & -(1.0/2.0)*T2(m,n,e,f)*T2(j,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(f,a,j,o) = INTERMVVOO(f,a,j,o) +
+     &  INTERMOVVO(m,f,a,j)*FOCK(o,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVOO(f,a,j,o)*T2(i,o,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+!
+c     -1/12*( ( (T2+{menf}*T2{eifm}) * T2{ajgn}) * F{bg})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(n,i) = INTERMOO(n,i) +
+     & -(1.0/12.0)*T2(m,n,e,f)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(i,a,j,g) = INTERMOVOV(i,a,j,g) +
+     &  INTERMOO(n,i)*T2(j,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(i,a,j,g)*FOCK(b,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/12*( ( (T2+{menf}*T2{ejfm}) * T2{anbo}) * F{oi})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(n,j) = INTERMOO(n,j) +
+!      & (1.0/12.0)*T2(m,n,e,f)*T2(j,m,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOVVO(j,a,b,o) = INTERMOVVO(j,a,b,o) +
+!      &  INTERMOO(n,j)*T2(n,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOVVO(j,a,b,o)*FOCK(o,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (T2+{menf}*F{eg}) * T2{figm}) * T2{ajbn})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         DO  g  = NOS+1, NOS+NVS
+!         INTERMOOVV(m,n,f,g) = INTERMOOVV(m,n,f,g) +
+!      & (1.0/2.0)*T2(m,n,e,f)*FOCK(e,g)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         DO  g  = NOS+1, NOS+NVS
+!         INTERMOO(n,i) = INTERMOO(n,i) +
+!      &  INTERMOOVV(m,n,f,g)*T2(i,m,f,g)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(n,i)*T2(j,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!
+c     1/2*( ( (T2+{menf}*T2{bjen}) * F{om}) * T2{aifo})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,f,b,j) = INTERMOVVO(m,f,b,j) +
+     & (1.0/2.0)*T2(m,n,e,f)*T2(j,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(f,b,j,o) = INTERMVVOO(f,b,j,o) +
+     &  INTERMOVVO(m,f,b,j)*FOCK(o,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVOO(f,b,j,o)*T2(i,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+!
+c     -1/12*( ( (T2+{menf}*T2{amfn}) * T2{eigj}) * F{bg})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/12.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOVO(a,i,g,j) = INTERMVOVO(a,i,g,j) +
+     &  INTERMVV(e,a)*T2(i,j,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVOVO(a,i,g,j)*FOCK(b,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1/12*( ( (T2+{menf}*T2{eifm}) * T2{bjgn}) * F{ag})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(n,i) = INTERMOO(n,i) +
+     & (1.0/12.0)*T2(m,n,e,f)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(i,b,j,g) = INTERMOVOV(i,b,j,g) +
+     &  INTERMOO(n,i)*T2(j,n,b,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(i,b,j,g)*FOCK(a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (T2+{menf}*F{eg}) * T2{fjgm}) * T2{aibn})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         DO  g  = NOS+1, NOS+NVS
+!         INTERMOOVV(m,n,f,g) = INTERMOOVV(m,n,f,g) +
+!      & -(1.0/2.0)*T2(m,n,e,f)*FOCK(e,g)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         DO  g  = NOS+1, NOS+NVS
+!         INTERMOO(n,j) = INTERMOO(n,j) +
+!      &  INTERMOOVV(m,n,f,g)*T2(j,m,f,g)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(n,j)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/12*( ( (T2+{menf}*T2{enfo}) * F{oj}) * T2{aibm})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(m,o) = INTERMOO(m,o) +
+!      & -(1.0/12.0)*T2(m,n,e,f)*T2(n,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO2(1:NOS,1:NOS))
+!         INTERMOO2 = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOO2(m,j) = INTERMOO2(m,j) +
+!      &  INTERMOO(m,o)*FOCK(o,j)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO2(m,j)*T2(i,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO2)
+!         ENDIF
+!
+c     -1/2*( ( (T2+{menf}*T2{bifn}) * F{eg}) * T2{ajgm})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,e,b,i) = INTERMOVVO(m,e,b,i) +
+     & -(1.0/2.0)*T2(m,n,e,f)*T2(i,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(m,b,i,g) = INTERMOVOV(m,b,i,g) +
+     &  INTERMOVVO(m,e,b,i)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(m,b,i,g)*T2(j,m,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     1/12*( ( (T2+{menf}*T2{amen}) * T2{bifo}) * F{oj})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(f,a) = INTERMVV(f,a) +
+     & (1.0/12.0)*T2(m,n,e,f)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(a,b,i,o) = INTERMVVOO(a,b,i,o) +
+     &  INTERMVV(f,a)*T2(i,o,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVOO(a,b,i,o)*FOCK(o,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+!
+c     -1/12*( ( (T2+{menf}*T2{bmen}) * T2{aifo}) * F{oj})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(f,b) = INTERMVV(f,b) +
+     & -(1.0/12.0)*T2(m,n,e,f)*T2(m,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(b,a,i,o) = INTERMVVOO(b,a,i,o) +
+     &  INTERMVV(f,b)*T2(i,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVOO(b,a,i,o)*FOCK(o,j)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+!
+c     -1/12*( ( (F{ag}*T2{fmgn}) * T2+{menf}) * T2{biej})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(a,f,m,n) = INTERMVVOO(a,f,m,n) +
+     & -(1.0/12.0)*FOCK(a,g)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(a,e) = INTERMVV(a,e) +
+     &  INTERMVVOO(a,f,m,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(a,e)*T2(i,j,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1/12*( ( (T2+{menf}*T2{ejfm}) * T2{bign}) * F{ag})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(n,j) = INTERMOO(n,j) +
+     & -(1.0/12.0)*T2(m,n,e,f)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(j,b,i,g) = INTERMOVOV(j,b,i,g) +
+     &  INTERMOO(n,j)*T2(i,n,b,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(j,b,i,g)*FOCK(a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1/24*( ( (F{ag}*T2{bmgn}) * T2+{menf}) * T2{eifj})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(a,b,m,n) = INTERMVVOO(a,b,m,n) +
+     & -(1.0/24.0)*FOCK(a,g)*T2(m,n,b,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVV(a,b,e,f) = INTERMVVVV(a,b,e,f) +
+     &  INTERMVVOO(a,b,m,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVVV(a,b,e,f)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVV)
+        ENDIF
+!
+c     -1/4*( ( (T2+{menf}*T2{bmfn}) * F{eg}) * T2{aigj})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,b) = INTERMVV(e,b) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(m,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV2(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV2 = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVV2(b,g) = INTERMVV2(b,g) +
+     &  INTERMVV(e,b)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV2(b,g)*T2(i,j,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV2)
+        ENDIF
+!
+c     -1/2*( ( (T2+{menf}*T2{ajfn}) * F{eg}) * T2{bigm})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,e,a,j) = INTERMOVVO(m,e,a,j) +
+     & -(1.0/2.0)*T2(m,n,e,f)*T2(j,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(m,a,j,g) = INTERMOVOV(m,a,j,g) +
+     &  INTERMOVVO(m,e,a,j)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(m,a,j,g)*T2(i,m,b,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1/4*( ( (F{eg}*T2{amgn}) * T2+{menf}) * T2{bifj})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(e,a,m,n) = INTERMVVOO(e,a,m,n) +
+     & -(1.0/4.0)*FOCK(e,g)*T2(m,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(a,f) = INTERMVV(a,f) +
+     &  INTERMVVOO(e,a,m,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(a,f)*T2(i,j,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1/12*( ( (T2+{menf}*T2{ejfm}) * T2{aign}) * F{bg})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(n,j) = INTERMOO(n,j) +
+     & (1.0/12.0)*T2(m,n,e,f)*T2(j,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(j,a,i,g) = INTERMOVOV(j,a,i,g) +
+     &  INTERMOO(n,j)*T2(i,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(j,a,i,g)*FOCK(b,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/4*( ( (T2+{menf}*T2{ejfn}) * F{om}) * T2{aibo})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(m,j) = INTERMOO(m,j) +
+!      & (1.0/4.0)*T2(m,n,e,f)*T2(j,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO2(1:NOS,1:NOS))
+!         INTERMOO2 = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOO2(j,o) = INTERMOO2(j,o) +
+!      &  INTERMOO(m,j)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO2(j,o)*T2(i,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO2)
+!         ENDIF
+!
+c     1/2*( ( (T2+{menf}*T2{aifn}) * F{eg}) * T2{bjgm})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,e,a,i) = INTERMOVVO(m,e,a,i) +
+     & (1.0/2.0)*T2(m,n,e,f)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOV(m,a,i,g) = INTERMOVOV(m,a,i,g) +
+     &  INTERMOVVO(m,e,a,i)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(m,a,i,g)*T2(j,m,b,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     1/4*( ( (F{eg}*T2{bmgn}) * T2+{menf}) * T2{aifj})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(e,b,m,n) = INTERMVVOO(e,b,m,n) +
+     & (1.0/4.0)*FOCK(e,g)*T2(m,n,b,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(b,f) = INTERMVV(b,f) +
+     &  INTERMVVOO(e,b,m,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(b,f)*T2(i,j,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1/24*( ( (F{bg}*T2{amgn}) * T2+{menf}) * T2{eifj})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(b,a,m,n) = INTERMVVOO(b,a,m,n) +
+     & (1.0/24.0)*FOCK(b,g)*T2(m,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVV(b,a,e,f) = INTERMVVVV(b,a,e,f) +
+     &  INTERMVVOO(b,a,m,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVVV(b,a,e,f)*T2(i,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVV)
+        ENDIF
+!
+c     1/4*( ( (T2+{menf}*T2{amfn}) * F{eg}) * T2{bigj})
+c      Commutator = 3, PT Order = 3
+!
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & (1.0/4.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV2(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV2 = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVV2(a,g) = INTERMVV2(a,g) +
+     &  INTERMVV(e,a)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV2(a,g)*T2(i,j,b,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV2)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/3*( ( (T2+{menf}*T1{fm}) * F{ei}) * T2{ajbn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,n) = INTERMVO(e,n) +
+!      & -(1.0/3.0)*T2(m,n,e,f)*T1(m,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(n,i) = INTERMOO(n,i) +
+!      &  INTERMVO(e,n)*FOCK(e,i)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(n,i)*T2(j,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+!
+c     -1/6*( ( (F{nf}*T2{bmfn}) * T1+{me}) * T2{aiej})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(b,m) = INTERMVO(b,m) +
+     & -(1.0/6.0)*FOCK(n,f)*T2(m,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(b,e) = INTERMVV(b,e) +
+     &  INTERMVO(b,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(b,e)*T2(i,j,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (F{nf}*T2{ejfn}) * T1+{me}) * T2{aibm})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,j) = INTERMVO(e,j) +
+!      & -(1.0/6.0)*FOCK(n,f)*T2(j,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(j,m) = INTERMOO(j,m) +
+!      &  INTERMVO(e,j)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(j,m)*T2(i,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+!
+c     -2/3*( ( (T1+{me}*T2{bjen}) * F{nf}) * T2{aifm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,b,j,n) = INTERMOVOO(m,b,j,n) +
+     & -(2.0/3.0)*T1(m,e)*T2(j,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,b,j,f) = INTERMOVOV(m,b,j,f) +
+     &  INTERMOVOO(m,b,j,n)*FOCK(n,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(m,b,j,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/3*( ( (T2+{menf}*F{em}) * T1{fi}) * T2{ajbn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(n,f) = INTERMOV(n,f) +
+!      & (1.0/3.0)*T2(m,n,e,f)*FOCK(e,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(n,i) = INTERMOO(n,i) +
+!      &  INTERMOV(n,f)*T1(i,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(n,i)*T2(j,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (F{nf}*T2{eifn}) * T1+{me}) * T2{ajbm})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,i) = INTERMVO(e,i) +
+!      & (1.0/6.0)*FOCK(n,f)*T2(i,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(i,m) = INTERMOO(i,m) +
+!      &  INTERMVO(e,i)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(i,m)*T2(j,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+!
+c     2/3*( ( (T1+{me}*T2{ajen}) * F{nf}) * T2{bifm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,a,j,n) = INTERMOVOO(m,a,j,n) +
+     & (2.0/3.0)*T1(m,e)*T2(j,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,a,j,f) = INTERMOVOV(m,a,j,f) +
+     &  INTERMOVOO(m,a,j,n)*FOCK(n,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(m,a,j,f)*T2(i,m,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     -2/3*( ( (T1+{me}*T2{aien}) * F{nf}) * T2{bjfm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,a,i,n) = INTERMOVOO(m,a,i,n) +
+     & -(2.0/3.0)*T1(m,e)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,a,i,f) = INTERMOVOV(m,a,i,f) +
+     &  INTERMOVOO(m,a,i,n)*FOCK(n,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(m,a,i,f)*T2(j,m,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (T1+{me}*T2{ejfm}) * F{nf}) * T2{aibn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(j,f) = INTERMOV(j,f) +
+!      & (1.0/2.0)*T1(m,e)*T2(j,m,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(j,n) = INTERMOO(j,n) +
+!      &  INTERMOV(j,f)*FOCK(n,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(j,n)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     2/3*( ( (T1+{me}*T2{eifj}) * F{nf}) * T2{ambn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOOVO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOVO(m,i,f,j) = INTERMOOVO(m,i,f,j) +
+!      & (2.0/3.0)*T1(m,e)*T2(i,j,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+!         INTERMOOOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOOO(m,i,j,n) = INTERMOOOO(m,i,j,n) +
+!      &  INTERMOOVO(m,i,f,j)*FOCK(n,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOOOO(m,i,j,n)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/3*( ( (T2+{menf}*T1{fm}) * F{ej}) * T2{aibn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,n) = INTERMVO(e,n) +
+!      & (1.0/3.0)*T2(m,n,e,f)*T1(m,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(n,j) = INTERMOO(n,j) +
+!      &  INTERMVO(e,n)*FOCK(e,j)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(n,j)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+!
+c     1/2*( ( (T1+{me}*T2{bmen}) * F{nf}) * T2{aifj})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(b,n) = INTERMVO(b,n) +
+     & (1.0/2.0)*T1(m,e)*T2(m,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(b,f) = INTERMVV(b,f) +
+     &  INTERMVO(b,n)*FOCK(n,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(b,f)*T2(i,j,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (F{nf}*T2{amfn}) * T1+{me}) * T2{biej})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(a,m) = INTERMVO(a,m) +
+     & (1.0/6.0)*FOCK(n,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(a,e) = INTERMVV(a,e) +
+     &  INTERMVO(a,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(a,e)*T2(i,j,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (T1+{me}*T2{eifm}) * F{nf}) * T2{ajbn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(i,f) = INTERMOV(i,f) +
+!      & -(1.0/2.0)*T1(m,e)*T2(i,m,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(i,n) = INTERMOO(i,n) +
+!      &  INTERMOV(i,f)*FOCK(n,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(i,n)*T2(j,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+!
+c     -1/2*( ( (T1+{me}*T2{amen}) * F{nf}) * T2{bifj})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(a,n) = INTERMVO(a,n) +
+     & -(1.0/2.0)*T1(m,e)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(a,f) = INTERMVV(a,f) +
+     &  INTERMVO(a,n)*FOCK(n,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(a,f)*T2(i,j,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+!
+c     2/3*( ( (T1+{me}*T2{bien}) * F{nf}) * T2{ajfm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,b,i,n) = INTERMOVOO(m,b,i,n) +
+     & (2.0/3.0)*T1(m,e)*T2(i,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,b,i,f) = INTERMOVOV(m,b,i,f) +
+     &  INTERMOVOO(m,b,i,n)*FOCK(n,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVOV(m,b,i,f)*T2(j,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     -1/3*( ( (T2+{menf}*T1{en}) * F{am}) * T2{bifj})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(m,f) = INTERMOV(m,f) +
+     & -(1.0/3.0)*T2(m,n,e,f)*T1(n,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(f,a) = INTERMVV(f,a) +
+     &  INTERMOV(m,f)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(f,a)*T2(i,j,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T2+{menf}*F{ei}) * T1{fj}) * T2{ambn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOOVO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOVO(m,n,f,i) = INTERMOOVO(m,n,f,i) +
+!      & (1.0/6.0)*T2(m,n,e,f)*FOCK(e,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+!         INTERMOOOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOOO(m,n,i,j) = INTERMOOOO(m,n,i,j) +
+!      &  INTERMOOVO(m,n,f,i)*T1(j,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOOOO(m,n,i,j)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/3*( ( (T2+{menf}*F{em}) * T1{fj}) * T2{aibn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(n,f) = INTERMOV(n,f) +
+!      & -(1.0/3.0)*T2(m,n,e,f)*FOCK(e,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(n,j) = INTERMOO(n,j) +
+!      &  INTERMOV(n,f)*T1(j,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(n,j)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+!
+c     1/3*( ( (T2+{menf}*T1{en}) * F{bm}) * T2{aifj})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(m,f) = INTERMOV(m,f) +
+     & (1.0/3.0)*T2(m,n,e,f)*T1(n,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(f,b) = INTERMVV(f,b) +
+     &  INTERMOV(m,f)*FOCK(b,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(f,b)*T2(i,j,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (T2+{menf}*F{ej}) * T1{fi}) * T2{ambn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOOVO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOVO(m,n,f,j) = INTERMOOVO(m,n,f,j) +
+!      & -(1.0/6.0)*T2(m,n,e,f)*FOCK(e,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+!         INTERMOOOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOOO(m,n,j,i) = INTERMOOOO(m,n,j,i) +
+!      &  INTERMOOVO(m,n,f,j)*T1(i,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOOOO(m,n,j,i)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T2+{menf}*F{am}) * T1{bn}) * T2{eifj})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,f,a) = INTERMVOVV(e,n,f,a) +
+!      & (1.0/6.0)*T2(m,n,e,f)*FOCK(a,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVV(e,f,a,b) = INTERMVVVV(e,f,a,b) +
+!      &  INTERMVOVV(e,n,f,a)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVVV(e,f,a,b)*T2(i,j,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (T2+{menf}*F{bm}) * T1{an}) * T2{eifj})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,f,b) = INTERMVOVV(e,n,f,b) +
+!      & -(1.0/6.0)*T2(m,n,e,f)*FOCK(b,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVV(e,f,b,a) = INTERMVVVV(e,f,b,a) +
+!      &  INTERMVOVV(e,n,f,b)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVVV(e,f,b,a)*T2(i,j,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/3*( ( (T2+{menf}*F{em}) * T1{bn}) * T2{aifj})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(n,f) = INTERMOV(n,f) +
+!      & -(1.0/3.0)*T2(m,n,e,f)*FOCK(e,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVV(f,b) = INTERMVV(f,b) +
+!      &  INTERMOV(n,f)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVV(f,b)*T2(i,j,a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/3*( ( (T2+{menf}*F{em}) * T1{an}) * T2{bifj})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(n,f) = INTERMOV(n,f) +
+!      & (1.0/3.0)*T2(m,n,e,f)*FOCK(e,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVV(f,a) = INTERMVV(f,a) +
+!      &  INTERMOV(n,f)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVV(f,a)*T2(i,j,b,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!         ENDIF
+!
+c     -1/3*( ( (T2+{menf}*F{bm}) * T1{ej}) * T2{aifn})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVV(e,n,f,b) = INTERMVOVV(e,n,f,b) +
+     & -(1.0/3.0)*T2(m,n,e,f)*FOCK(b,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,b,j) = INTERMOVVO(n,f,b,j) +
+     &  INTERMVOVV(e,n,f,b)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVVO(n,f,b,j)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+        ENDIF
+!
+c     1/3*( ( (T2+{menf}*F{am}) * T1{ej}) * T2{bifn})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVV(e,n,f,a) = INTERMVOVV(e,n,f,a) +
+     & (1.0/3.0)*T2(m,n,e,f)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,a,j) = INTERMOVVO(n,f,a,j) +
+     &  INTERMVOVV(e,n,f,a)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVVO(n,f,a,j)*T2(i,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/3*( ( (T2+{menf}*T1{am}) * F{ej}) * T2{bifn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,f,a) = INTERMVOVV(e,n,f,a) +
+!      & (1.0/3.0)*T2(m,n,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVVO(n,f,a,j) = INTERMOVVO(n,f,a,j) +
+!      &  INTERMVOVV(e,n,f,a)*FOCK(e,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOVVO(n,f,a,j)*T2(i,n,b,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVO)
+!         ENDIF
+!         ENDIF
+!
+c     1/3*( ( (T2+{menf}*F{bm}) * T1{ei}) * T2{ajfn})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVV(e,n,f,b) = INTERMVOVV(e,n,f,b) +
+     & (1.0/3.0)*T2(m,n,e,f)*FOCK(b,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,b,i) = INTERMOVVO(n,f,b,i) +
+     &  INTERMVOVV(e,n,f,b)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVVO(n,f,b,i)*T2(j,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/3*( ( (T2+{menf}*T1{am}) * F{ei}) * T2{bjfn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,f,a) = INTERMVOVV(e,n,f,a) +
+!      & -(1.0/3.0)*T2(m,n,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVVO(n,f,a,i) = INTERMOVVO(n,f,a,i) +
+!      &  INTERMVOVV(e,n,f,a)*FOCK(e,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOVVO(n,f,a,i)*T2(j,n,b,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVO)
+!         ENDIF
+!         ENDIF
+!
+c     -1/3*( ( (T2+{menf}*F{am}) * T1{ei}) * T2{bjfn})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVV(e,n,f,a) = INTERMVOVV(e,n,f,a) +
+     & -(1.0/3.0)*T2(m,n,e,f)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(n,f,a,i) = INTERMOVVO(n,f,a,i) +
+     &  INTERMVOVV(e,n,f,a)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMOVVO(n,f,a,i)*T2(j,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/3*( ( (T2+{menf}*T1{bm}) * F{ei}) * T2{ajfn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,f,b) = INTERMVOVV(e,n,f,b) +
+!      & (1.0/3.0)*T2(m,n,e,f)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOVVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVVO(n,f,b,i) = INTERMOVVO(n,f,b,i) +
+!      &  INTERMVOVV(e,n,f,b)*FOCK(e,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOVVO(n,f,b,i)*T2(j,n,a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/3*( ( (T2+{menf}*T1{bm}) * F{ej}) * T2{aifn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,f,b) = INTERMVOVV(e,n,f,b) +
+!      & -(1.0/3.0)*T2(m,n,e,f)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOVVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVVO(n,f,b,j) = INTERMOVVO(n,f,b,j) +
+!      &  INTERMVOVV(e,n,f,b)*FOCK(e,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOVVO(n,f,b,j)*T2(i,n,a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (F{nm}*T1{bn}) * T1+{me}) * T2{aiej})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOV(m,b) = INTERMOV(m,b) +
+!      & (1.0/2.0)*FOCK(n,m)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(b,e) = INTERMVV(b,e) +
+!      &  INTERMOV(m,b)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVV(b,e)*T2(i,j,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (T1+{me}*T1{am}) * T2{bien}) * F{nj})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & -(1.0/6.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,b,i,n) = INTERMVVOO(a,b,i,n) +
+!      &  INTERMVV(e,a)*T2(i,n,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVOO(a,b,i,n)*FOCK(n,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T1+{me}*T1{bm}) * T2{eifj}) * F{af})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,b) = INTERMVV(e,b) +
+!      & (1.0/6.0)*T1(m,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVO(b,i,f,j) = INTERMVOVO(b,i,f,j) +
+!      &  INTERMVV(e,b)*T2(i,j,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVOVO(b,i,f,j)*FOCK(a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (T1+{me}*T1{am}) * T2{eifj}) * F{bf})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & -(1.0/6.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVO(a,i,f,j) = INTERMVOVO(a,i,f,j) +
+!      &  INTERMVV(e,a)*T2(i,j,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVOVO(a,i,f,j)*FOCK(b,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T1+{me}*T1{ei}) * T2{ambn}) * F{nj})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(m,i) = INTERMOO(m,i) +
+!      & (1.0/6.0)*T1(m,e)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOVVO(i,a,b,n) = INTERMOVVO(i,a,b,n) +
+!      &  INTERMOO(m,i)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOVVO(i,a,b,n)*FOCK(n,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVO)
+!         ENDIF
+!
+c     -1/6*( ( (F{bf}*T1{fm}) * T1+{me}) * T2{aiej})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(b,m) = INTERMVO(b,m) +
+     & -(1.0/6.0)*FOCK(b,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(b,e) = INTERMVV(b,e) +
+     &  INTERMVO(b,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(b,e)*T2(i,j,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (T1+{me}*T1{bm}) * F{ef}) * T2{aifj})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,b) = INTERMVV(e,b) +
+!      & -(1.0/2.0)*T1(m,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVV2(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV2 = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVV2(b,f) = INTERMVV2(b,f) +
+!      &  INTERMVV(e,b)*FOCK(e,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVV2(b,f)*T2(i,j,a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV2)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (F{nm}*T1{an}) * T1+{me}) * T2{biej})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOV(m,a) = INTERMOV(m,a) +
+!      & -(1.0/2.0)*FOCK(n,m)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(a,e) = INTERMVV(a,e) +
+!      &  INTERMOV(m,a)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVV(a,e)*T2(i,j,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T1+{me}*T1{am}) * T2{bjen}) * F{ni})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & (1.0/6.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,b,j,n) = INTERMVVOO(a,b,j,n) +
+!      &  INTERMVV(e,a)*T2(j,n,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVOO(a,b,j,n)*FOCK(n,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (T1+{me}*T1{en}) * F{ni}) * T2{ajbm})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(m,n) = INTERMOO(m,n) +
+!      & -(1.0/6.0)*T1(m,e)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO2(1:NOS,1:NOS))
+!         INTERMOO2 = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOO2(m,i) = INTERMOO2(m,i) +
+!      &  INTERMOO(m,n)*FOCK(n,i)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO2(m,i)*T2(j,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO2)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (T1+{me}*T1{ej}) * T2{ambn}) * F{ni})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(m,j) = INTERMOO(m,j) +
+!      & -(1.0/6.0)*T1(m,e)*T1(j,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOVVO(j,a,b,n) = INTERMOVVO(j,a,b,n) +
+!      &  INTERMOO(m,j)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOVVO(j,a,b,n)*FOCK(n,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (T1+{me}*T1{am}) * F{ef}) * T2{bifj})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & (1.0/2.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVV2(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV2 = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVV2(a,f) = INTERMVV2(a,f) +
+!      &  INTERMVV(e,a)*FOCK(e,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVV2(a,f)*T2(i,j,b,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV2)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (T1+{me}*T1{ei}) * F{nm}) * T2{ajbn})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(m,i) = INTERMOO(m,i) +
+!      & -(1.0/2.0)*T1(m,e)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO2(1:NOS,1:NOS))
+!         INTERMOO2 = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOO2(i,n) = INTERMOO2(i,n) +
+!      &  INTERMOO(m,i)*FOCK(n,m)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO2(i,n)*T2(j,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO2)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T1+{me}*T1{bm}) * T2{aien}) * F{nj})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,b) = INTERMVV(e,b) +
+!      & (1.0/6.0)*T1(m,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(b,a,i,n) = INTERMVVOO(b,a,i,n) +
+!      &  INTERMVV(e,b)*T2(i,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVOO(b,a,i,n)*FOCK(n,j)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (T1+{me}*T1{bm}) * T2{ajen}) * F{ni})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,b) = INTERMVV(e,b) +
+!      & -(1.0/6.0)*T1(m,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(b,a,j,n) = INTERMVVOO(b,a,j,n) +
+!      &  INTERMVV(e,b)*T2(j,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMVVOO(b,a,j,n)*FOCK(n,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (T1+{me}*T1{ej}) * F{nm}) * T2{aibn})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(m,j) = INTERMOO(m,j) +
+!      & (1.0/2.0)*T1(m,e)*T1(j,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO2(1:NOS,1:NOS))
+!         INTERMOO2 = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOO2(j,n) = INTERMOO2(j,n) +
+!      &  INTERMOO(m,j)*FOCK(n,m)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO2(j,n)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO2)
+!         ENDIF
+!
+c     1/6*( ( (F{af}*T1{fm}) * T1+{me}) * T2{biej})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(a,m) = INTERMVO(a,m) +
+     & (1.0/6.0)*FOCK(a,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(a,e) = INTERMVV(a,e) +
+     &  INTERMVO(a,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVV(a,e)*T2(i,j,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (T1+{me}*F{ef}) * T1{fi}) * T2{ajbm})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(m,f) = INTERMOV(m,f) +
+!      & (1.0/2.0)*T1(m,e)*FOCK(e,f)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(m,i) = INTERMOO(m,i) +
+!      &  INTERMOV(m,f)*T1(i,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(m,i)*T2(j,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T1+{me}*T1{en}) * F{nj}) * T2{aibm})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(m,n) = INTERMOO(m,n) +
+!      & (1.0/6.0)*T1(m,e)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO2(1:NOS,1:NOS))
+!         INTERMOO2 = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOO2(m,j) = INTERMOO2(m,j) +
+!      &  INTERMOO(m,n)*FOCK(n,j)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO2(m,j)*T2(i,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO2)
+!         ENDIF
+!
+c     1/6*( ( (F{af}*T2{bifm}) * T1+{me}) * T1{ej})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(a,b,i,m) = INTERMVVOO(a,b,i,m) +
+     & (1.0/6.0)*FOCK(a,f)*T2(i,m,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOV(a,b,i,e) = INTERMVVOV(a,b,i,e) +
+     &  INTERMVVOO(a,b,i,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVOV(a,b,i,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+!
+c     -1/6*( ( (F{bf}*T2{aifm}) * T1+{me}) * T1{ej})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(b,a,i,m) = INTERMVVOO(b,a,i,m) +
+     & -(1.0/6.0)*FOCK(b,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOV(b,a,i,e) = INTERMVVOV(b,a,i,e) +
+     &  INTERMVVOO(b,a,i,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVOV(b,a,i,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+!
+c     1/6*( ( (F{bf}*T2{ajfm}) * T1+{me}) * T1{ei})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(b,a,j,m) = INTERMVVOO(b,a,j,m) +
+     & (1.0/6.0)*FOCK(b,f)*T2(j,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOV(b,a,j,e) = INTERMVVOV(b,a,j,e) +
+     &  INTERMVVOO(b,a,j,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVOV(b,a,j,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (T1+{me}*F{ef}) * T1{fj}) * T2{aibm})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(m,f) = INTERMOV(m,f) +
+!      & -(1.0/2.0)*T1(m,e)*FOCK(e,f)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(m,j) = INTERMOO(m,j) +
+!      &  INTERMOV(m,f)*T1(j,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,j) = VT(a,b,i,j) +
+!      &  INTERMOO(m,j)*T2(i,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!
+c     -1/6*( ( (F{af}*T2{bjfm}) * T1+{me}) * T1{ei})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(a,b,j,m) = INTERMVVOO(a,b,j,m) +
+     & -(1.0/6.0)*FOCK(a,f)*T2(j,m,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOV(a,b,j,e) = INTERMVVOV(a,b,j,e) +
+     &  INTERMVVOO(a,b,j,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,j) = VT(a,b,i,j) +
+     &  INTERMVVOV(a,b,j,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+
+        DO  a  = NOS+1, NOS+NVS
+        DO  b  = NOS+1, NOS+NVS
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        VT(i,j,a,b) = VT(a,b,i,j)
+        ENDDO; ENDDO; ENDDO; ENDDO
+
+      END
\ No newline at end of file
diff --git a/src/tce/ducc/hp.F b/src/tce/ducc/hp.F
new file mode 100644
index 00000000000..b1f902309ef
--- /dev/null
+++ b/src/tce/ducc/hp.F
@@ -0,0 +1,2639 @@
+      SUBROUTINE HP(NOS,NVS,NVAS,NACTV,T1,T2,FOCK,V,DUCC_MODEL,NONHF,HT)
+#ifndef OPTIMIZE_DUCC
+CDIR$ OPTIMIZE: 2
+#endif
+      IMPLICIT NONE
+      INTEGER          :: A, B, C, D   ! FIXED VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: E, F, G, H   ! FREE VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: I, J, K, L   ! FIXED OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: M, N, O, P   ! FREE OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: NOS, NVS     ! # OF OCCUPIED/VIRTUAL SPINORBITALS
+      INTEGER          :: NVAS         ! # OF ALPHA VIRTUAL SPINORBITALS
+      INTEGER          :: NACTV        ! # OF ACTIVE VIRTUAL ORBITALS
+      INTEGER          :: DUCC_MODEL
+      LOGICAL          :: NONHF
+      DOUBLE PRECISION :: FOCK(NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: V(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: HT(NOS+NVS,NOS+NVS)                 ! TRANSFORMED 1E- INTEGRALS
+C
+C     CLUSTER OPERATORS: OCCUPIED IS NUMBERED 1--NOS AND VIRTUAL IS NUMBERED (NOS+1)--(NOS+NVS)
+      DOUBLE PRECISION :: T1(NOS,NOS+1:NOS+NVS)                   ! (OCCUPIED,VIRTUAL)
+      DOUBLE PRECISION :: T2(NOS,NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS) ! (OCCUPIED,OCCUPIED,VIRTUAL,VIRTUAL)
+C
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV2(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVV2(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVVO(:,:,:,:)
+
+
+!
+c     1*F{ai}
+c      Commutator = 0, PT Order = 0
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        HT(a,i) = HT(a,i) + FOCK(a,i)
+        ENDDO; ENDDO
+        ENDIF
+        ENDIF
+!
+c     1*F{me}*T2{aiem}
+c      Commutator = 1, PT Order = 1
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     & FOCK(m,e)*T2(i,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+        ENDIF
+!
+c     1*F{ae}*T1{ei}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     & FOCK(a,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*F{mi}*T1{am}
+c      Commutator = 1, PT Order = 2
+!
+!         IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         HT(a,i) = HT(a,i) +
+!      & -(1.0)*FOCK(m,i)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+c     -1/2*V{mine}*T2{amen}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     & -(1.0/2.0)*V(m,n,i,e)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1/2*V{aemf}*T2{eifm}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     & (1.0/2.0)*V(a,m,e,f)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1*T1+{me}*V{aiem}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     & T1(m,e)*V(a,e,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1*V{aime}*T1{em}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     & V(a,m,i,e)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1/2*( (T2+{menf}*F{em}) * T2{aifn})
+c      Commutator = 2, PT Order = 2
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(n,f) = INTERMOV(n,f) +
+     & (1.0/2.0)*T2(m,n,e,f)*FOCK(e,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(n,f)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*F{am}) * T2{eifn})
+c      Commutator = 2, PT Order = 2
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVV(e,n,f,a) = INTERMVOVV(e,n,f,a) +
+     & -(1.0/4.0)*T2(m,n,e,f)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVOVV(e,n,f,a)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        ENDIF
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{amfn}) * F{ei})
+c      Commutator = 2, PT Order = 2
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(e,a)*FOCK(e,i)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+!
+c     -1*( (T1+{me}*F{nm}) * T2{aien})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(e,n) = INTERMVO(e,n) +
+     & -(1.0)*T1(m,e)*FOCK(n,m)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVO(e,n)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     1*( (T1+{me}*F{ef}) * T2{aifm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(m,f) = INTERMOV(m,f) +
+     & T1(m,e)*FOCK(e,f)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(m,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T2{amen}) * F{ni})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(a,n) = INTERMVO(a,n) +
+     & (1.0/2.0)*T1(m,e)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVO(a,n)*FOCK(n,i)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     -1/2*( (T1+{me}*T2{eifm}) * F{af})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) +
+     & -(1.0/2.0)*T1(m,e)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(i,f)*FOCK(a,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     -1/2*( (T2+{menf}*T2{fmgn}) * V{aieg})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVV(e,g) = INTERMVV(e,g) +
+     & -(1.0/2.0)*T2(m,n,e,f)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(e,g)*V(a,e,i,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1*( (T2+{menf}*V{ameg}) * T2{fign})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVVV(n,f,a,g) = INTERMOVVV(n,f,a,g) +
+     & T2(m,n,e,f)*V(a,e,m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOVVV(n,f,a,g)*T2(i,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+!
+c     1/2*( (T2+{menf}*V{emfg}) * T2{aign})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(n,g) = INTERMOV(n,g) +
+     & (1.0/2.0)*T2(m,n,e,f)*V(e,f,m,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(n,g)*T2(i,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     -1*( (T2+{menf}*T2{anfo}) * V{eiom})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,e,a,o) = INTERMOVVO(m,e,a,o) +
+     & -(1.0)*T2(m,n,e,f)*T2(n,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOVVO(m,e,a,o)*V(e,o,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     -1/2*( (T2+{menf}*V{emon}) * T2{aifo})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(f,o) = INTERMVO(f,o) +
+     & -(1.0/2.0)*T2(m,n,e,f)*V(e,o,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVO(f,o)*T2(i,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*V{eifg}) * T2{amgn}) ! not the most efficient but avoind VVVV intermediate
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOOV(m,n,i,g) = INTERMOOOV(m,n,i,g) +
+     & -(1.0/4.0)*T2(m,n,e,f)*V(e,f,i,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOOOV(m,n,i,g)*T2(m,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+!
+c     1/2*( (T2+{menf}*T2{enfo}) * V{aiom})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,o) = INTERMOO(m,o) +
+     & (1.0/2.0)*T2(m,n,e,f)*T2(n,o,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOO(m,o)*V(a,o,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1/4*( (T2+{menf}*V{amon}) * T2{eifo})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS,1:NOS))
+        INTERMVVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVO(e,f,a,o) = INTERMVVVO(e,f,a,o) +
+     & (1.0/4.0)*T2(m,n,e,f)*V(a,o,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVVVO(e,f,a,o)*T2(i,o,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVO)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (T1+{me}*T1{am}) * F{ei})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & -(1.0/2.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMVV(e,a)*FOCK(e,i)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!         ENDIF
+!
+c     -1/2*( (T1+{me}*F{am}) * T1{ei})
+c      Commutator = 2, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/2.0)*T1(m,e)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(e,a)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*( (F{me}*T1{am}) * T1{ei})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & -(1.0)*FOCK(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMVV(e,a)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!         ENDIF
+!
+c     -1*( (T1+{me}*V{amnf}) * T2{eifn})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV(e,a,n,f) = INTERMVVOV(e,a,n,f) +
+     & -(1.0)*T1(m,e)*V(a,n,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVVOV(e,a,n,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+!
+c     -1*( (T1+{me}*T2{amfn}) * V{einf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS,1:NOS))
+        INTERMVVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVO(e,a,f,n) = INTERMVVVO(e,a,f,n) +
+     & -(1.0)*T1(m,e)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVVVO(e,a,f,n)*V(e,n,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVO)
+        ENDIF
+!
+c     1*( (T1+{me}*V{emnf}) * T2{aifn})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(n,f) = INTERMOV(n,f) +
+     & T1(m,e)*V(e,n,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(n,f)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T2{aneo}) * V{niom})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,a,n,o) = INTERMOVOO(m,a,n,o) +
+     & (1.0/2.0)*T1(m,e)*T2(n,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOVOO(m,a,n,o)*V(n,o,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1/2*( (T2+{menf}*T1{fn}) * V{aiem})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(m,e) = INTERMOV(m,e) +
+     & (1.0/2.0)*T2(m,n,e,f)*T1(n,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(m,e)*V(a,e,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/2*( (T1+{me}*V{afeg}) * T2{figm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVVV(m,a,f,g) = INTERMOVVV(m,a,f,g) +
+     & (1.0/2.0)*T1(m,e)*V(a,e,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOVVV(m,a,f,g)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T2{emfn}) * V{ainf})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(f,n) = INTERMVO(f,n) +
+     & (1.0/2.0)*T1(m,e)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVO(f,n)*V(a,n,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     1*( (V{menf}*T1{em}) * T2{aifn})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(n,f) = INTERMOV(n,f) +
+     & V(m,n,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(n,f)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/4*( (T2+{menf}*V{amen}) * T1{fi})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(f,a) = INTERMVV(f,a) +
+     & (1.0/4.0)*T2(m,n,e,f)*V(a,e,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(f,a)*T1(i,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/4*( (T2+{menf}*T1{an}) * V{eifm})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,e,f,a) = INTERMOVVV(m,e,f,a) +
+!      & (1.0/4.0)*T2(m,n,e,f)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMOVVV(m,e,f,a)*V(e,f,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+!
+c     -1/2*( (V{menf}*T2{amfn}) * T1{ei})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/2.0)*V(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(e,a)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (V{menf}*T1{am}) * T2{eifn})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,f,a) = INTERMVOVV(e,n,f,a) +
+!      & -(1.0/2.0)*V(m,n,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMVOVV(e,n,f,a)*T2(i,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+!
+c     1*( (V{aemf}*T1{fm}) * T1{ei})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(a,e) = INTERMVV(a,e) +
+     & V(a,m,e,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(a,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1*( (T1+{me}*T1{fm}) * V{aief})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,f) = INTERMVV(e,f) +
+     & T1(m,e)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(e,f)*V(a,e,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1*( (T1+{me}*V{amef}) * T1{fi})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(a,f) = INTERMVV(a,f) +
+     & -(1.0)*T1(m,e)*V(a,e,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(a,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*( (V{mine}*T1{en}) * T1{am})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(m,i) = INTERMOO(m,i) +
+!      & -(1.0)*V(m,n,i,e)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMOO(m,i)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!
+c     -1*( (T1+{me}*T1{en}) * V{ainm})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,n) = INTERMOO(m,n) +
+     & -(1.0)*T1(m,e)*T1(n,e)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOO(m,n)*V(a,n,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*( (T1+{me}*V{einm}) * T1{an})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(i,n) = INTERMOO(i,n) +
+!      & T1(m,e)*V(e,n,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMOO(i,n)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!
+c     -2/3*( ( (T2+{menf}*T2{anfo}) * F{og}) * T2{eigm})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,e,a,o) = INTERMOVVO(m,e,a,o) +
+     & -(2.0/3.0)*T2(m,n,e,f)*T2(n,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVVV(m,e,a,g) = INTERMOVVV(m,e,a,g) +
+     &  INTERMOVVO(m,e,a,o)*FOCK(o,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOVVV(m,e,a,g)*T2(i,m,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (F{og}*T2{fngo}) * T2+{menf}) * T2{aiem})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(f,n) = INTERMVO(f,n) +
+     & (1.0/6.0)*FOCK(o,g)*T2(n,o,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(m,e) = INTERMOV(m,e) +
+     &  INTERMVO(f,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(m,e)*T2(i,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     1/12*( ( (F{og}*T2{ango}) * T2+{menf}) * T2{eifm})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(a,n) = INTERMVO(a,n) +
+     & (1.0/12.0)*FOCK(o,g)*T2(n,o,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVV(a,m,e,f) = INTERMVOVV(a,m,e,f) +
+     &  INTERMVO(a,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVOVV(a,m,e,f)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        ENDIF
+        ENDIF
+!
+c     1/3*( ( (T2+{menf}*T2{enfo}) * F{og}) * T2{aigm})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,o) = INTERMOO(m,o) +
+     & (1.0/3.0)*T2(m,n,e,f)*T2(n,o,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(m,g) = INTERMOV(m,g) +
+     &  INTERMOO(m,o)*FOCK(o,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(m,g)*T2(i,m,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     1/3*( ( (F{og}*T2{fmgn}) * T2+{menf}) * T2{aieo})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(o,f,m,n) = INTERMOVOO(o,f,m,n) +
+     & (1.0/3.0)*FOCK(o,g)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(o,e) = INTERMOV(o,e) +
+     &  INTERMOVOO(o,f,m,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(o,e)*T2(i,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/12*( ( (T2+{menf}*T2{amfn}) * T2{eigo}) * F{og})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/12.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOVO(a,i,g,o) = INTERMVOVO(a,i,g,o) +
+     &  INTERMVV(e,a)*T2(i,o,e,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVOVO(a,i,g,o)*FOCK(o,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (F{og}*T2{amgn}) * T2+{menf}) * T2{eifo})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOVOO(o,a,m,n) = INTERMOVOO(o,a,m,n) +
+     & (1.0/6.0)*FOCK(o,g)*T2(m,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVV(o,a,e,f) = INTERMOVVV(o,a,e,f) +
+     &  INTERMOVOO(o,a,m,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOVVV(o,a,e,f)*T2(i,o,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( ( (T2+{menf}*T1{fm}) * F{eg}) * T2{aign})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,n) = INTERMVO(e,n) +
+     & -(1.0/2.0)*T2(m,n,e,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV(n,g) = INTERMOV(n,g) +
+     &  INTERMVO(e,n)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(n,g)*T2(i,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/2*( ( (T2+{menf}*T1{en}) * F{om}) * T2{aifo})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(m,f) = INTERMOV(m,f) +
+     & (1.0/2.0)*T2(m,n,e,f)*T1(n,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(f,o) = INTERMVO(f,o) +
+     &  INTERMOV(m,f)*FOCK(o,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVO(f,o)*T2(i,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/4*( ( (T2+{menf}*T1{an}) * F{om}) * T2{eifo})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,e,f,a) = INTERMOVVV(m,e,f,a) +
+!      & -(1.0/4.0)*T2(m,n,e,f)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVO(e,f,a,o) = INTERMVVVO(e,f,a,o) +
+!      &  INTERMOVVV(m,e,f,a)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMVVVO(e,f,a,o)*T2(i,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!
+c     1/4*( ( (F{eg}*T2{amgn}) * T2+{menf}) * T1{fi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(e,a,m,n) = INTERMVVOO(e,a,m,n) +
+     & (1.0/4.0)*FOCK(e,g)*T2(m,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(a,f) = INTERMVV(a,f) +
+     &  INTERMVVOO(e,a,m,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(a,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1/6*( ( (T2+{menf}*T1{em}) * T2{fign}) * F{ag})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(n,f) = INTERMOV(n,f) +
+     & -(1.0/6.0)*T2(m,n,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV2(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV2 = 0.0d0
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOV2(i,g) = INTERMOV2(i,g) +
+     &  INTERMOV(n,f)*T2(i,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV2(i,g)*FOCK(a,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV2)
+        ENDIF
+!
+c     1/6*( ( (T2+{menf}*T1{em}) * T2{anfo}) * F{oi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(n,f) = INTERMOV(n,f) +
+     & (1.0/6.0)*T2(m,n,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(a,o) = INTERMVO(a,o) +
+     &  INTERMOV(n,f)*T2(n,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVO(a,o)*FOCK(o,i)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( ( (T2+{menf}*T1{am}) * F{eg}) * T2{fign})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,f,a) = INTERMVOVV(e,n,f,a) +
+!      & (1.0/2.0)*T2(m,n,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         DO  g  = NOS+1, NOS+NVS
+!         INTERMOVVV(n,f,a,g) = INTERMOVVV(n,f,a,g) +
+!      &  INTERMVOVV(e,n,f,a)*FOCK(e,g)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         DO  g  = NOS+1, NOS+NVS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMOVVV(n,f,a,g)*T2(i,n,f,g)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+!
+c     -1/2*( ( (F{om}*T2{anfo}) * T2+{menf}) * T1{ei})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,a,n,f) = INTERMOVOV(m,a,n,f) +
+     & -(1.0/2.0)*FOCK(o,m)*T2(n,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(a,e) = INTERMVV(a,e) +
+     &  INTERMOVOV(m,a,n,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(a,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1/2*( ( (F{eg}*T1{gm}) * T2+{menf}) * T2{aifn})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(e,m) = INTERMVO(e,m) +
+     & (1.0/2.0)*FOCK(e,g)*T1(m,g)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(n,f) = INTERMOV(n,f) +
+     &  INTERMVO(e,m)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(n,f)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     -1/2*( ( (F{om}*T1{eo}) * T2+{menf}) * T2{aifn})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(m,e) = INTERMOV(m,e) +
+     & -(1.0/2.0)*FOCK(o,m)*T1(o,e)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV2(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV2 = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV2(n,f) = INTERMOV2(n,f) +
+     &  INTERMOV(m,e)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV2(n,f)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV2)
+        ENDIF
+!
+c     -1/12*( ( (F{ag}*T1{gm}) * T2+{menf}) * T2{eifn})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVO(a,m) = INTERMVO(a,m) +
+     & -(1.0/12.0)*FOCK(a,g)*T1(m,g)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV(a,e,n,f) = INTERMVVOV(a,e,n,f) +
+     &  INTERMVO(a,m)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVVOV(a,e,n,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+!
+c     1/12*( ( (F{ag}*T2{fmgn}) * T2+{menf}) * T1{ei})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(a,f,m,n) = INTERMVVOO(a,f,m,n) +
+     & (1.0/12.0)*FOCK(a,g)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(a,e) = INTERMVV(a,e) +
+     &  INTERMVVOO(a,f,m,n)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(a,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/12*( ( (T2+{menf}*T1{am}) * T2{enfo}) * F{oi})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,f,a) = INTERMVOVV(e,n,f,a) +
+!      & -(1.0/12.0)*T2(m,n,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(a,o) = INTERMVO(a,o) +
+!      &  INTERMVOVV(e,n,f,a)*T2(n,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMVO(a,o)*FOCK(o,i)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!
+c     1/12*( ( (T2+{menf}*T2{amfn}) * T1{eo}) * F{oi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & (1.0/12.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(a,o) = INTERMVO(a,o) +
+     &  INTERMVV(e,a)*T1(o,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVO(a,o)*FOCK(o,i)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/4*( ( (F{om}*T1{ao}) * T2+{menf}) * T2{eifn})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOV(m,a) = INTERMOV(m,a) +
+!      & (1.0/4.0)*FOCK(o,m)*T1(o,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVOV(a,e,n,f) = INTERMVVOV(a,e,n,f) +
+!      &  INTERMOV(m,a)*T2(m,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMVVOV(a,e,n,f)*T2(i,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+c     -1/4*( ( (T2+{menf}*T2{amfn}) * F{eg}) * T1{gi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV2(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV2 = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVV2(a,g) = INTERMVV2(a,g) +
+     &  INTERMVV(e,a)*FOCK(e,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV2(a,g)*T1(i,g)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV2)
+        ENDIF
+!
+c     -2/3*( ( (F{nf}*T1{fm}) * T1+{me}) * T2{aien})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(n,m) = INTERMOO(n,m) +
+     & -(2.0/3.0)*FOCK(n,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(n,e) = INTERMOV(n,e) +
+     &  INTERMOO(n,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(n,e)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( ( (T1+{me}*T2{eifm}) * F{nf}) * T1{an})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(i,f) = INTERMOV(i,f) +
+!      & (1.0/2.0)*T1(m,e)*T2(i,m,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(i,n) = INTERMOO(i,n) +
+!      &  INTERMOV(i,f)*FOCK(n,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMOO(i,n)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+!
+c     -2/3*( ( (T1+{nf}*F{fm}) * T1+{me}) * T2{aien})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(n,m) = INTERMOO(n,m) +
+     & -(2.0/3.0)*T1(n,f)*FOCK(f,m)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(n,e) = INTERMOV(n,e) +
+     &  INTERMOO(n,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(n,e)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -2/3*( ( (T1+{me}*T1{en}) * F{nf}) * T2{aifm})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,n) = INTERMOO(m,n) +
+     & -(2.0/3.0)*T1(m,e)*T1(n,e)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(m,f) = INTERMOV(m,f) +
+     &  INTERMOO(m,n)*FOCK(n,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOV(m,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (F{nf}*T2{amfn}) * T1+{me}) * T1{ei})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(a,m) = INTERMVO(a,m) +
+     & -(1.0/6.0)*FOCK(n,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(a,e) = INTERMVV(a,e) +
+     &  INTERMVO(a,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(a,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T1+{nf}*T2{amfn}) * T1+{me}) * F{ei})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(a,m) = INTERMVO(a,m) +
+     & -(1.0/6.0)*T1(n,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(a,e) = INTERMVV(a,e) +
+     &  INTERMVO(a,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(a,e)*FOCK(e,i)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T1+{nf}*T2{eifn}) * T1+{me}) * F{am})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,i) = INTERMVO(e,i) +
+     & -(1.0/6.0)*T1(n,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(i,m) = INTERMOO(i,m) +
+     &  INTERMVO(e,i)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        HT(a,i) = HT(a,i) +
+     &  INTERMOO(i,m)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/6*( ( (F{nf}*T2{eifn}) * T1+{me}) * T1{am})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,i) = INTERMVO(e,i) +
+!      & -(1.0/6.0)*FOCK(n,f)*T2(i,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(i,m) = INTERMOO(i,m) +
+!      &  INTERMVO(e,i)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMOO(i,m)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/3*( ( (T2+{menf}*T1{fn}) * T1{am}) * F{ei})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(m,e) = INTERMOV(m,e) +
+!      & -(1.0/3.0)*T2(m,n,e,f)*T1(n,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      &  INTERMOV(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMVV(e,a)*FOCK(e,i)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!         ENDIF
+!
+c     1/2*( ( (T1+{me}*T2{amen}) * F{nf}) * T1{fi})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(a,n) = INTERMVO(a,n) +
+     & (1.0/2.0)*T1(m,e)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(a,f) = INTERMVV(a,f) +
+     &  INTERMVO(a,n)*FOCK(n,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(a,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+!
+c     -1/3*( ( (T2+{menf}*T1{fn}) * F{am}) * T1{ei})
+c      Commutator = 3, PT Order = 5
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(m,e) = INTERMOV(m,e) +
+     & -(1.0/3.0)*T2(m,n,e,f)*T1(n,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     &  INTERMOV(m,e)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(e,a)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/3*( ( (T2+{menf}*F{em}) * T1{an}) * T1{fi})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(n,f) = INTERMOV(n,f) +
+!      & -(1.0/3.0)*T2(m,n,e,f)*FOCK(e,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVV(f,a) = INTERMVV(f,a) +
+!      &  INTERMOV(n,f)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMVV(f,a)*T1(i,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!         ENDIF
+!
+c     -1/6*( ( (F{af}*T1{fm}) * T1+{me}) * T1{ei})
+c      Commutator = 3, PT Order = 6
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(a,m) = INTERMVO(a,m) +
+     & -(1.0/6.0)*FOCK(a,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(a,e) = INTERMVV(a,e) +
+     &  INTERMVO(a,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,i) = HT(a,i) +
+     &  INTERMVV(a,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( ( (F{nm}*T1{an}) * T1+{me}) * T1{ei})
+c      Commutator = 3, PT Order = 6
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOV(m,a) = INTERMOV(m,a) +
+!      & (1.0/2.0)*FOCK(n,m)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(a,e) = INTERMVV(a,e) +
+!      &  INTERMOV(m,a)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMVV(a,e)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( ( (T1+{me}*T1{am}) * F{ef}) * T1{fi})
+c      Commutator = 3, PT Order = 6
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & -(1.0/2.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVV2(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV2 = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVV2(a,f) = INTERMVV2(a,f) +
+!      &  INTERMVV(e,a)*FOCK(e,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMVV2(a,f)*T1(i,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV2)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (T1+{me}*T1{am}) * T1{en}) * F{ni})
+c      Commutator = 3, PT Order = 6
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & (1.0/6.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(a,n) = INTERMVO(a,n) +
+!      &  INTERMVV(e,a)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         HT(a,i) = HT(a,i) +
+!      &  INTERMVO(a,n)*FOCK(n,i)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+
+      DO  a  = NOS+1, NOS+NVS
+        DO  i  = 1, NOS
+          HT(i,a) = HT(a,i)
+      ENDDO; ENDDO
+
+      END
\ No newline at end of file
diff --git a/src/tce/ducc/hphp.F b/src/tce/ducc/hphp.F
new file mode 100644
index 00000000000..0f6f108450d
--- /dev/null
+++ b/src/tce/ducc/hphp.F
@@ -0,0 +1,4029 @@
+      SUBROUTINE HPHP(NOS,NVS,NVAS,NACTV,T1,T2,
+     &                FOCK,V,DUCC_MODEL,NONHF,VT)
+#ifndef OPTIMIZE_DUCC
+CDIR$ OPTIMIZE: 2
+#endif
+      IMPLICIT NONE
+      INTEGER          :: A, B, C, D   ! FIXED VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: E, F, G, H   ! FREE VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: I, J, K, L   ! FIXED OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: M, N, O, P   ! FREE OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: NOS, NVS     ! # OF OCCUPIED/VIRTUAL SPINORBITALS
+      INTEGER          :: NVAS         ! # OF ALPHA VIRTUAL SPINORBITALS
+      INTEGER          :: NACTV        ! # OF ACTIVE VIRTUAL ORBITALS
+      INTEGER          :: DUCC_MODEL
+      LOGICAL          :: NONHF
+      DOUBLE PRECISION :: FOCK(NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: V(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: VT(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)     ! TRANSFORMED 2E- INTEGRALS
+C
+C     CLUSTER OPERATORS: OCCUPIED IS NUMBERED 1--NOS AND VIRTUAL IS NUMBERED (NOS+1)--(NOS+NVS)
+      DOUBLE PRECISION :: T1(NOS,NOS+1:NOS+NVS)                   ! (OCCUPIED,VIRTUAL)
+      DOUBLE PRECISION :: T2(NOS,NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS) ! (OCCUPIED,OCCUPIED,VIRTUAL,VIRTUAL)
+C
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV(:,:)
+      ! DOUBLE PRECISION, ALLOCATABLE :: INTERMOV2(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVO2(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVVV(:,:,:,:)
+      ! DOUBLE PRECISION, ALLOCATABLE :: INTERMVOOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVOV(:,:,:,:)
+      ! DOUBLE PRECISION, ALLOCATABLE :: INTERMVVOV2(:,:,:,:)
+      ! DOUBLE PRECISION, ALLOCATABLE :: INTERMVVVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVVV(:,:,:,:)
+
+!
+c     1*V{aijb}
+c      Commutator = 0, PT Order = 1
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) + V(a,j,i,b)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1*V{mejb}*T2{aiem}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     & V(m,j,e,b)*T2(i,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1*T2+{mejb}*V{aiem}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     & T2(m,j,e,b)*V(a,e,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1*V{aejb}*T1{ei}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     & V(a,j,e,b)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*T1+{mb}*V{aijm}
+! c      Commutator = 1, PT Order = 3
+! !
+!         IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      & -(1.0)*T1(m,b)*V(a,j,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+c     1*T1+{je}*V{aieb}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     & T1(j,e)*V(a,e,i,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*V{mijb}*T1{am}
+! c      Commutator = 1, PT Order = 3
+! !
+!         IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      & -(1.0)*V(m,j,i,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+c     -1*( (T2+{mejb}*F{nm}) * T2{aien})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVOVO(e,j,b,n) = INTERMVOVO(e,j,b,n) +
+     & -(1.0)*T2(m,j,e,b)*FOCK(n,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVOVO(e,j,b,n)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1*( (T2+{mejb}*F{ef}) * T2{aifm})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVV(m,j,b,f) = INTERMOOVV(m,j,b,f) +
+     & T2(m,j,e,b)*FOCK(e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOOVV(m,j,b,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+!
+c     1/2*( (T2+{mejb}*T2{amen}) * F{ni})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVO(j,b,a,n) = INTERMOVVO(j,b,a,n) +
+     & (1.0/2.0)*T2(m,j,e,b)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVVO(j,b,a,n)*FOCK(n,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     1/2*( (T2+{menb}*T2{aien}) * F{jm})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVO(m,b,a,i) = INTERMOVVO(m,b,a,i) +
+     & (1.0/2.0)*T2(m,n,e,b)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVVO(m,b,a,i)*FOCK(j,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     -1/2*( (T2+{mejf}*F{eb}) * T2{aifm})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVV(m,j,f,b) = INTERMOOVV(m,j,f,b) +
+     & -(1.0/2.0)*T2(m,j,e,f)*FOCK(e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOOVV(m,j,f,b)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+!
+c     1/2*( (F{af}*T2{fiem}) * T2+{mejb})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(a,i,e,m) = INTERMVOVO(a,i,e,m) +
+     & (1.0/2.0)*FOCK(a,f)*T2(i,m,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVOVO(a,i,e,m)*T2(m,j,e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     -1*( (T2+{menb}*V{emjf}) * T2{aifn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(n,b,j,f) = INTERMOVOV(n,b,j,f) +
+     & -(1.0)*T2(m,n,e,b)*V(e,j,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVOV(n,b,j,f)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1*( (V{einf}*T2{amfn}) * T2+{mejb})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(e,i,a,m) = INTERMVOVO(e,i,a,m) +
+     & -(1.0)*V(e,n,i,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVOVO(e,i,a,m)*T2(m,j,e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1/2*( (T2+{menb}*T2{amfn}) * V{eijf})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVV(e,b,a,f) = INTERMVVVV(e,b,a,f) +
+     & (1.0/2.0)*T2(m,n,e,b)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVVVV(e,b,a,f)*V(e,j,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVV)
+        ENDIF
+!
+c     1*( (T2+{mejb}*V{emnf}) * T2{aifn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(j,b,n,f) = INTERMOVOV(j,b,n,f) +
+     & T2(m,j,e,b)*V(e,n,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVOV(j,b,n,f)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1*( (T2+{mejf}*V{emnb}) * T2{aifn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(j,f,n,b) = INTERMOVOV(j,f,n,b) +
+     & -(1.0)*T2(m,j,e,f)*V(e,n,m,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVOV(j,f,n,b)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1*( (V{amnf}*T2{eifn}) * T2+{mejb})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(a,m,e,i) = INTERMVOVO(a,m,e,i) +
+     & -(1.0)*V(a,n,m,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVOVO(a,m,e,i)*T2(m,j,e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1/2*( (T2+{mejf}*T2{eifn}) * V{amnb})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOOO(1:NOS,1:NOS,1:NOS,1:NOS))
+        INTERMOOOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOO(m,j,i,n) = INTERMOOOO(m,j,i,n) +
+     & (1.0/2.0)*T2(m,j,e,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOOOO(m,j,i,n)*V(a,n,m,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOO)
+        ENDIF
+!
+c     -1*( (T2+{menb}*T2{aoen}) * V{oijm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVO(m,b,a,o) = INTERMOVVO(m,b,a,o) +
+     & -(1.0)*T2(m,n,e,b)*T2(o,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVVO(m,b,a,o)*V(o,j,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     -1*( (T2+{mejf}*T2{gifm}) * V{ageb})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVOVO(e,j,g,i) = INTERMVOVO(e,j,g,i) +
+     & -(1.0)*T2(m,j,e,f)*T2(i,m,g,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVOVO(e,j,g,i)*V(a,e,g,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1/2*( (V{niom}*T2{aneo}) * T2+{mejb})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOOVV(i,m,a,e) = INTERMOOVV(i,m,a,e) +
+     & (1.0/2.0)*V(n,o,i,m)*T2(n,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOOVV(i,m,a,e)*T2(m,j,e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+!
+c     1/2*( (T2+{menb}*V{omjn}) * T2{aieo})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOO(e,b,o,j) = INTERMVVOO(e,b,o,j) +
+     & (1.0/2.0)*T2(m,n,e,b)*V(o,j,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVVOO(e,b,o,j)*T2(i,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+!
+c     1/2*( (T2+{mejf}*V{egfb}) * T2{aigm})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVV(m,j,g,b) = INTERMOOVV(m,j,g,b) +
+     & (1.0/2.0)*T2(m,j,e,f)*V(e,f,g,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOOVV(m,j,g,b)*T2(i,m,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+!
+c     1/2*( (T2+{mejb}*T2{emfn}) * V{ainf})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(j,b,f,n) = INTERMOVVO(j,b,f,n) +
+     & (1.0/2.0)*T2(m,j,e,b)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVVO(j,b,f,n)*V(a,n,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     1/2*( (V{afeg}*T2{figm}) * T2+{mejb})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(a,e,i,m) = INTERMVVOO(a,e,i,m) +
+     & (1.0/2.0)*V(a,e,f,g)*T2(i,m,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVVOO(a,e,i,m)*T2(m,j,e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+!
+c     1*( (T2+{menb}*T2{eifn}) * V{amjf})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,b,i,f) = INTERMOVOV(m,b,i,f) +
+     & T2(m,n,e,b)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVOV(m,b,i,f)*V(a,j,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     1*( (T2+{mejf}*T2{amfn}) * V{einb})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(e,j,a,n) = INTERMVOVO(e,j,a,n) +
+     & T2(m,j,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVOVO(e,j,a,n)*V(e,n,i,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1/2*( (T2+{menf}*V{emjb}) * T2{aifn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(n,f,j,b) = INTERMOVOV(n,f,j,b) +
+     & (1.0/2.0)*T2(m,n,e,f)*V(e,j,m,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVOV(n,f,j,b)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{eifn}) * V{amjb})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOO(m,i)*V(a,j,m,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/4*( (T2+{mejf}*T2{emfn}) * V{ainb})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(j,n) = INTERMOO(j,n) +
+     & -(1.0/4.0)*T2(m,j,e,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOO(j,n)*V(a,n,i,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/4*( (T2+{menb}*T2{emfn}) * V{aijf})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(b,f) = INTERMVV(b,f) +
+     & -(1.0/4.0)*T2(m,n,e,b)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVV(b,f)*V(a,j,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{amfn}) * V{eijb})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVV(e,a)*V(e,j,i,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T1+{mb}*T2{aiem}) * F{je})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(b,a,i,e) = INTERMVVOV(b,a,i,e) +
+!      & -(1.0/2.0)*T1(m,b)*T2(i,m,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVVOV(b,a,i,e)*FOCK(j,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!         ENDIF
+!
+c     -1/2*( (F{mb}*T2{aiem}) * T1+{je})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOV(b,a,i,e) = INTERMVVOV(b,a,i,e) +
+     & -(1.0/2.0)*FOCK(m,b)*T2(i,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVVOV(b,a,i,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( (T2+{mejb}*F{am}) * T1{ei})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVOVV(e,j,b,a) = INTERMVOVV(e,j,b,a) +
+     & -(1.0/2.0)*T2(m,j,e,b)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVOVV(e,j,b,a)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T2+{mejb}*T1{am}) * F{ei})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,j,b,a) = INTERMVOVV(e,j,b,a) +
+!      & -(1.0/2.0)*T2(m,j,e,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVOVV(e,j,b,a)*FOCK(e,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+!         ENDIF
+!
+c     1/4*( (T1+{je}*T2{amen}) * V{minb})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(j,a,m,n) = INTERMOVOO(j,a,m,n) +
+     & (1.0/4.0)*T1(j,e)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVOO(j,a,m,n)*V(m,n,i,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     -1*( (T1+{me}*T2{aien}) * V{nmjb})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,a,i,n) = INTERMOVOO(m,a,i,n) +
+     & -(1.0)*T1(m,e)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVOO(m,a,i,n)*V(n,j,m,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T2{amen}) * V{nijb})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(a,n) = INTERMVO(a,n) +
+     & (1.0/2.0)*T1(m,e)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVO(a,n)*V(n,j,i,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     1/4*( (T2+{menb}*T1{ei}) * V{amjn})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOOVO(m,n,b,i) = INTERMOOVO(m,n,b,i) +
+     & (1.0/4.0)*T2(m,n,e,b)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOOVO(m,n,b,i)*V(a,j,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     1/2*( (T2+{menb}*T1{en}) * V{aijm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(m,b) = INTERMOV(m,b) +
+     & (1.0/2.0)*T2(m,n,e,b)*T1(n,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOV(m,b)*V(a,j,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1*( (T1+{me}*V{efjb}) * T2{aifm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,f,j,b) = INTERMOVOV(m,f,j,b) +
+     & T1(m,e)*V(e,j,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVOV(m,f,j,b)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T2{fiem}) * V{afjb})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(f,i) = INTERMVO(f,i) +
+     & (1.0/2.0)*T1(m,e)*T2(i,m,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVO(f,i)*V(a,j,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     -1*( (T2+{mejb}*T1{en}) * V{ainm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOOVO(m,j,b,n) = INTERMOOVO(m,j,b,n) +
+     & -(1.0)*T2(m,j,e,b)*T1(n,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOOVO(m,j,b,n)*V(a,n,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     -1/2*( (T1+{je}*T2{fiem}) * V{afmb})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(j,f,i,m) = INTERMOVOO(j,f,i,m) +
+     & -(1.0/2.0)*T1(j,e)*T2(i,m,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVOO(j,f,i,m)*V(a,m,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/4*( (T1+{mb}*T2{eifm}) * V{aejf})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVOV(b,e,i,f) = INTERMVVOV(b,e,i,f) +
+!      & -(1.0/4.0)*T1(m,b)*T2(i,m,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVVOV(b,e,i,f)*V(a,j,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+c     -1*( (T1+{je}*V{efmb}) * T2{aifm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(j,f,m,b) = INTERMOVOV(j,f,m,b) +
+     & -(1.0)*T1(j,e)*V(e,m,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVOV(j,f,m,b)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (T2+{mbne}*T1{an}) * V{eijm})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,b,e,a) = INTERMOVVV(m,b,e,a) +
+!      & (1.0/2.0)*T2(m,n,b,e)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMOVVV(m,b,e,a)*V(e,j,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (T1+{mb}*V{nmje}) * T2{aien})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVOOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOOV(b,n,j,e) = INTERMVOOV(b,n,j,e) +
+!      & T1(m,b)*V(n,j,m,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVOOV(b,n,j,e)*T2(i,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (T1+{mb}*T2{anem}) * V{nije})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(b,a,n,e) = INTERMVVOV(b,a,n,e) +
+!      & (1.0/2.0)*T1(m,b)*T2(n,m,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVVOV(b,a,n,e)*V(n,j,i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+c     -1/2*( (T2+{mejf}*T1{fm}) * V{aieb})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(e,j) = INTERMVO(e,j) +
+     & -(1.0/2.0)*T2(m,j,e,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVO(e,j)*V(a,e,i,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (V{einm}*T1{an}) * T2+{mejb})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVOOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOOV(e,i,m,a) = INTERMVOOV(e,i,m,a) +
+!      & V(e,n,i,m)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVOOV(e,i,m,a)*T2(m,j,e,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOV)
+!         ENDIF
+!
+c     1*( (V{aief}*T1{fm}) * T2+{mejb})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(a,i,e,m) = INTERMVOVO(a,i,e,m) +
+     & V(a,e,i,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVOVO(a,i,e,m)*T2(m,j,e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     -1*( (V{amef}*T1{fi}) * T2+{mejb})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(a,m,e,i) = INTERMVOVO(a,m,e,i) +
+     & -(1.0)*V(a,e,m,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVOVO(a,m,e,i)*T2(m,j,e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     -1/2*( (T2+{mejf}*T1{ei}) * V{amfb})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,j,f,i) = INTERMOOVO(m,j,f,i) +
+     & -(1.0/2.0)*T2(m,j,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOOVO(m,j,f,i)*V(a,f,m,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/4*( (T2+{mejf}*T1{am}) * V{eifb})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,j,f,a) = INTERMVOVV(e,j,f,a) +
+!      & -(1.0/4.0)*T2(m,j,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVOVV(e,j,f,a)*V(e,f,i,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (T1+{mb}*V{aiem}) * T1+{je})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(b,a,i,e) = INTERMVVOV(b,a,i,e) +
+!      & -(1.0)*T1(m,b)*V(a,e,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVVOV(b,a,i,e)*T1(j,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+c     1*( (T1+{je}*V{afeb}) * T1{fi})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVV(j,a,f,b) = INTERMOVVV(j,a,f,b) +
+     & T1(j,e)*V(a,e,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVVV(j,a,f,b)*T1(i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (T1+{mb}*V{nijm}) * T1{an})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOOO(NOS+1:NOS+NVS,1:NOS,1:NOS,1:NOS))
+!         INTERMVOOO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVOOO(b,n,i,j) = INTERMVOOO(b,n,i,j) +
+!      & T1(m,b)*V(n,j,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVOOO(b,n,i,j)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (V{mejb}*T1{am}) * T1{ei})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,j,b,a) = INTERMVOVV(e,j,b,a) +
+!      & -(1.0)*V(m,j,e,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVOVV(e,j,b,a)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T1+{me}*T1{am}) * V{eijb})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & -(1.0/2.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVV(e,a)*V(e,j,i,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T1+{mb}*T1{em}) * V{aije})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(b,e) = INTERMVV(b,e) +
+!      & -(1.0/2.0)*T1(m,b)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVV(b,e)*V(a,j,i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!
+c     -1/2*( (T1+{me}*T1{ei}) * V{amjb})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     & -(1.0/2.0)*T1(m,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOO(m,i)*V(a,j,m,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (T1+{mb}*V{aejm}) * T1{ei})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(b,a,e,j) = INTERMVVVO(b,a,e,j) +
+!      & -(1.0)*T1(m,b)*V(a,j,e,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVVVO(b,a,e,j)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (V{mieb}*T1{am}) * T1+{je})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVV(i,e,b,a) = INTERMOVVV(i,e,b,a) +
+!      & -(1.0)*V(m,e,i,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMOVVV(i,e,b,a)*T1(j,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+!
+c     -1/2*( (T1+{je}*T1{em}) * V{aimb})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(j,m) = INTERMOO(j,m) +
+     & -(1.0/2.0)*T1(j,e)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOO(j,m)*V(a,m,i,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     -1/6*( ( (F{nf}*T2{amfn}) * T2+{mejb}) * T1{ei})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(a,m) = INTERMVO(a,m) +
+     & -(1.0/6.0)*FOCK(n,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOV(a,e,j,b) = INTERMVVOV(a,e,j,b) +
+     &  INTERMVO(a,m)*T2(m,j,e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVVOV(a,e,j,b)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+        ENDIF
+!
+c     -2/3*( ( (T1+{me}*T2{aien}) * F{fm}) * T2+{nfjb})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,a,i,n) = INTERMOVOO(m,a,i,n) +
+     & -(2.0/3.0)*T1(m,e)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOOV(a,i,n,f) = INTERMVOOV(a,i,n,f) +
+     &  INTERMOVOO(m,a,i,n)*FOCK(f,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVOOV(a,i,n,f)*T2(n,j,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+        ENDIF
+!
+c     -2/3*( ( (F{nf}*T1{fm}) * T2+{mejb}) * T2{aien})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(n,m) = INTERMOO(n,m) +
+     & -(2.0/3.0)*FOCK(n,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOV(n,e,j,b) = INTERMOVOV(n,e,j,b) +
+     &  INTERMOO(n,m)*T2(m,j,e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVOV(n,e,j,b)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     -2/3*( ( (T1+{me}*F{en}) * T2+{nfjb}) * T2{aifm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,n) = INTERMOO(m,n) +
+     & -(2.0/3.0)*T1(m,e)*FOCK(e,n)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,f,j,b) = INTERMOVOV(m,f,j,b) +
+     &  INTERMOO(m,n)*T2(n,j,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVOV(m,f,j,b)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T2+{menb}*T1{em}) * T2{aifn}) * F{jf})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(n,b) = INTERMOV(n,b) +
+     & -(1.0/6.0)*T2(m,n,e,b)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV(b,a,i,f) = INTERMVVOV(b,a,i,f) +
+     &  INTERMOV(n,b)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVVOV(b,a,i,f)*FOCK(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+        ENDIF
+!
+c     1/12*( ( (T2+{menb}*T1{ei}) * T2{amfn}) * F{jf})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOOVO(m,n,b,i) = INTERMOOVO(m,n,b,i) +
+     & (1.0/12.0)*T2(m,n,e,b)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVV(b,i,a,f) = INTERMVOVV(b,i,a,f) +
+     &  INTERMOOVO(m,n,b,i)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVOVV(b,i,a,f)*FOCK(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T1+{me}*T2{anem}) * T2+{nfjb}) * F{fi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(a,n) = INTERMVO(a,n) +
+     & -(1.0/6.0)*T1(m,e)*T2(n,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV(a,f,j,b) = INTERMVVOV(a,f,j,b) +
+     &  INTERMVO(a,n)*T2(n,j,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVVOV(a,f,j,b)*FOCK(f,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (F{nf}*T2{eifn}) * T2+{mejb}) * T1{am})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,i) = INTERMVO(e,i) +
+!      & -(1.0/6.0)*FOCK(n,f)*T2(i,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOOOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOOV(i,m,j,b) = INTERMOOOV(i,m,j,b) +
+!      &  INTERMVO(e,i)*T2(m,j,e,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMOOOV(i,m,j,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOOV)
+!         ENDIF
+!         ENDIF
+!
+c     -2/3*( ( (T2+{mejb}*T1{en}) * F{nf}) * T2{aifm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOOVO(m,j,b,n) = INTERMOOVO(m,j,b,n) +
+     & -(2.0/3.0)*T2(m,j,e,b)*T1(n,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVV(m,j,b,f) = INTERMOOVV(m,j,b,f) +
+     &  INTERMOOVO(m,j,b,n)*FOCK(n,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOOVV(m,j,b,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T2+{mejf}*T1{em}) * T2{aifn}) * F{nb})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(j,f) = INTERMOV(j,f) +
+     & -(1.0/6.0)*T2(m,j,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(j,a,i,n) = INTERMOVOO(j,a,i,n) +
+     &  INTERMOV(j,f)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVOO(j,a,i,n)*FOCK(n,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (T2+{nejf}*F{en}) * T2{aifm}) * T1+{mb})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(j,f) = INTERMOV(j,f) +
+!      & -(1.0/6.0)*T2(n,j,e,f)*FOCK(e,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMOVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVOO(j,a,i,m) = INTERMOVOO(j,a,i,m) +
+!      &  INTERMOV(j,f)*T2(i,m,a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMOVOO(j,a,i,m)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOO)
+!         ENDIF
+!         ENDIF
+!
+c     1/6*( ( (T1+{me}*T2{eifm}) * T2+{nfjb}) * F{an})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) +
+     & (1.0/6.0)*T1(m,e)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(i,n,j,b) = INTERMOOOV(i,n,j,b) +
+     &  INTERMOV(i,f)*T2(n,j,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOOOV(i,n,j,b)*FOCK(a,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T2+{mfnb}*F{fm}) * T2{aien}) * T1+{je})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(n,b) = INTERMOV(n,b) +
+     & -(1.0/6.0)*T2(m,n,f,b)*FOCK(f,m)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOV(b,a,i,e) = INTERMVVOV(b,a,i,e) +
+     &  INTERMOV(n,b)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVVOV(b,a,i,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/12*( ( (T2+{mejf}*T1{am}) * T2{eifn}) * F{nb})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,j,f,a) = INTERMVOVV(e,j,f,a) +
+!      & (1.0/12.0)*T2(m,j,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMOVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVOO(j,a,i,n) = INTERMOVOO(j,a,i,n) +
+!      &  INTERMVOVV(e,j,f,a)*T2(i,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMOVOO(j,a,i,n)*FOCK(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/12*( ( (T1+{mb}*T2{eifm}) * T2+{nejf}) * F{an})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVOV(b,e,i,f) = INTERMVVOV(b,e,i,f) +
+!      & (1.0/12.0)*T1(m,b)*T2(i,m,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOOO(NOS+1:NOS+NVS,1:NOS,1:NOS,1:NOS))
+!         INTERMVOOO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOOO(b,i,n,j) = INTERMVOOO(b,i,n,j) +
+!      &  INTERMVVOV(b,e,i,f)*T2(n,j,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVOOO(b,i,n,j)*FOCK(a,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOO)
+!         ENDIF
+!         ENDIF
+!
+c     1/12*( ( (T1+{je}*T2{amen}) * T2+{mfnb}) * F{fi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(j,a,m,n) = INTERMOVOO(j,a,m,n) +
+     & (1.0/12.0)*T1(j,e)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVV(j,a,f,b) = INTERMOVVV(j,a,f,b) +
+     &  INTERMOVOO(j,a,m,n)*T2(m,n,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVVV(j,a,f,b)*FOCK(f,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (F{jf}*T2{eifn}) * T2+{menb}) * T1{am})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMOVOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVOO(j,e,i,n) = INTERMOVOO(j,e,i,n) +
+!      & (1.0/6.0)*FOCK(j,f)*T2(i,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOOOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOOV(j,i,m,b) = INTERMOOOV(j,i,m,b) +
+!      &  INTERMOVOO(j,e,i,n)*T2(m,n,e,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMOOOV(j,i,m,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOOV)
+!         ENDIF
+!         ENDIF
+!
+c     1/6*( ( (T2+{menb}*T2{aien}) * T1{fm}) * F{jf})
+c      Commutator = 3, PT Order = 4
+
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVO(m,b,a,i) = INTERMOVVO(m,b,a,i) +
+     & (1.0/6.0)*T2(m,n,e,b)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV(b,a,i,f) = INTERMVVOV(b,a,i,f) +
+     &  INTERMOVVO(m,b,a,i)*T1(m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVVOV(b,a,i,f)*FOCK(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (F{nf}*T1{an}) * T2{eifm}) * T2+{mejb})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVV(f,a) = INTERMVV(f,a) +
+!      & (1.0/2.0)*FOCK(n,f)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,e,i,m) = INTERMVVOO(a,e,i,m) +
+!      &  INTERMVV(f,a)*T2(i,m,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVVOO(a,e,i,m)*T2(m,j,e,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!         ENDIF
+!
+c     1/2*( ( (T2+{mejb}*T2{amen}) * F{nf}) * T1{fi})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVO(j,b,a,n) = INTERMOVVO(j,b,a,n) +
+     & (1.0/2.0)*T2(m,j,e,b)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVV(j,b,a,f) = INTERMOVVV(j,b,a,f) +
+     &  INTERMOVVO(j,b,a,n)*FOCK(n,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVVV(j,b,a,f)*T1(i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (F{nb}*T1{en}) * T2+{mejf}) * T2{aifm})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(b,e) = INTERMVV(b,e) +
+     & (1.0/6.0)*FOCK(n,b)*T1(n,e)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOOV(b,m,j,f) = INTERMVOOV(b,m,j,f) +
+     &  INTERMVV(b,e)*T2(m,j,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVOOV(b,m,j,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+        ENDIF
+!
+c     1/2*( ( (T2+{mfnb}*T2{aifn}) * F{em}) * T1+{je})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,b,a,i) = INTERMOVVO(m,b,a,i) +
+     & (1.0/2.0)*T2(m,n,f,b)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOV(b,a,i,e) = INTERMVVOV(b,a,i,e) +
+     &  INTERMOVVO(m,b,a,i)*FOCK(e,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVVOV(b,a,i,e)*T1(j,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T2+{nejf}*F{ei}) * T2{anfm}) * T1+{mb})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOOVO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOVO(n,j,f,i) = INTERMOOVO(n,j,f,i) +
+!      & (1.0/6.0)*T2(n,j,e,f)*FOCK(e,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOOVO2(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOOVO2 = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOVO2(j,i,a,m) = INTERMOOVO2(j,i,a,m) +
+!      &  INTERMOOVO(n,j,f,i)*T2(n,m,a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMOOVO2(j,i,a,m)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVO2)
+!         ENDIF
+!         ENDIF
+!
+c     1/6*( ( (T2+{mejf}*T1{ei}) * T2{amfn}) * F{nb})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO(m,j,f,i) = INTERMOOVO(m,j,f,i) +
+     & (1.0/6.0)*T2(m,j,e,f)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVO2(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO2 = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVO2(j,i,a,n) = INTERMOOVO2(j,i,a,n) +
+     &  INTERMOOVO(m,j,f,i)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOOVO2(j,i,a,n)*FOCK(n,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO2)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (T1+{mb}*F{em}) * T2+{nejf}) * T2{aifn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(b,e) = INTERMVV(b,e) +
+!      & (1.0/2.0)*T1(m,b)*FOCK(e,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVOOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOOV(b,n,j,f) = INTERMVOOV(b,n,j,f) +
+!      &  INTERMVV(b,e)*T2(n,j,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVOOV(b,n,j,f)*T2(i,n,a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOV)
+!         ENDIF
+!         ENDIF
+!
+c     -1/6*( ( (T2+{nfjb}*T2{amfn}) * T1+{me}) * F{ei})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(j,b,a,m) = INTERMOVVO(j,b,a,m) +
+     & -(1.0/6.0)*T2(n,j,f,b)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVV(j,b,a,e) = INTERMOVVV(j,b,a,e) +
+     &  INTERMOVVO(j,b,a,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOVVV(j,b,a,e)*FOCK(e,i)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (T1+{me}*F{am}) * T2{eifn}) * T2+{nfjb})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/6.0)*T1(m,e)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(a,i,f,n) = INTERMVOVO(a,i,f,n) +
+     &  INTERMVV(e,a)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVOVO(a,i,f,n)*T2(n,j,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (T1+{je}*T2{fien}) * T2+{mfnb}) * F{am})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(j,f,i,n) = INTERMOVOO(j,f,i,n) +
+     & (1.0/6.0)*T1(j,e)*T2(i,n,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOOOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOOV(j,i,m,b) = INTERMOOOV(j,i,m,b) +
+     &  INTERMOVOO(j,f,i,n)*T2(m,n,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMOOOV(j,i,m,b)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOOV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/3*( ( (T2+{mbne}*T1{an}) * T1{ei}) * F{jm})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,b,e,a) = INTERMOVVV(m,b,e,a) +
+!      & (1.0/3.0)*T2(m,n,b,e)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVO(m,b,a,i) = INTERMOVVO(m,b,a,i) +
+!      &  INTERMOVVV(m,b,e,a)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMOVVO(m,b,a,i)*FOCK(j,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVO)
+!         ENDIF
+!
+c     -1/6*( ( (T1+{me}*F{eb}) * T2{aifm}) * T1+{jf})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(m,b) = INTERMOV(m,b) +
+     & -(1.0/6.0)*T1(m,e)*FOCK(e,b)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV(b,a,i,f) = INTERMVVOV(b,a,i,f) +
+     &  INTERMOV(m,b)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVVOV(b,a,i,f)*T1(j,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T1+{nb}*T2{aien}) * T1+{me}) * F{jm})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(b,a,i,e) = INTERMVVOV(b,a,i,e) +
+!      & (1.0/6.0)*T1(n,b)*T2(i,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(b,a,i,m) = INTERMVVOO(b,a,i,m) +
+!      &  INTERMVVOV(b,a,i,e)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVVOO(b,a,i,m)*FOCK(j,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/3*( ( (T1+{mb}*T2{anem}) * T1+{je}) * F{ni})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(b,a,n,e) = INTERMVVOV(b,a,n,e) +
+!      & (1.0/3.0)*T1(m,b)*T2(n,m,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(b,a,n,j) = INTERMVVOO(b,a,n,j) +
+!      &  INTERMVVOV(b,a,n,e)*T1(j,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVVOO(b,a,n,j)*FOCK(n,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (T1+{je}*F{ef}) * T2{aifm}) * T1+{mb})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(j,f) = INTERMOV(j,f) +
+!      & -(1.0/2.0)*T1(j,e)*FOCK(e,f)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMOVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVOO(j,a,i,m) = INTERMOVOO(j,a,i,m) +
+!      &  INTERMOV(j,f)*T2(i,m,a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMOVOO(j,a,i,m)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (T1+{mb}*F{nm}) * T2{aien}) * T1+{je})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVO(b,n) = INTERMVO(b,n) +
+!      & (1.0/2.0)*T1(m,b)*FOCK(n,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(b,a,i,e) = INTERMVVOV(b,a,i,e) +
+!      &  INTERMVO(b,n)*T2(i,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVVOV(b,a,i,e)*T1(j,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/3*( ( (F{af}*T2{fiem}) * T1+{mb}) * T1+{je})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVO(a,i,e,m) = INTERMVOVO(a,i,e,m) +
+!      & -(1.0/3.0)*FOCK(a,f)*T2(i,m,f,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(a,i,e,b) = INTERMVOVV(a,i,e,b) +
+!      &  INTERMVOVO(a,i,e,m)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVOVV(a,i,e,b)*T1(j,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T2+{mejb}*T1{am}) * T1{en}) * F{ni})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,j,b,a) = INTERMVOVV(e,j,b,a) +
+!      & (1.0/6.0)*T2(m,j,e,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVO(j,b,a,n) = INTERMOVVO(j,b,a,n) +
+!      &  INTERMVOVV(e,j,b,a)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMOVVO(j,b,a,n)*FOCK(n,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/3*( ( (T2+{mejf}*F{fb}) * T1{am}) * T1{ei})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOVOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVOV(m,e,j,b) = INTERMOVOV(m,e,j,b) +
+!      & -(1.0/3.0)*T2(m,j,e,f)*FOCK(f,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,j,b,a) = INTERMVOVV(e,j,b,a) +
+!      &  INTERMOVOV(m,e,j,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOV)
+
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVOVV(e,j,b,a)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (F{nm}*T1{an}) * T2+{mejb}) * T1{ei})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOV(m,a) = INTERMOV(m,a) +
+!      & (1.0/2.0)*FOCK(n,m)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(a,e,j,b) = INTERMVVOV(a,e,j,b) +
+!      &  INTERMOV(m,a)*T2(m,j,e,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMVVOV(a,e,j,b)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (F{ef}*T1{fi}) * T2+{mejb}) * T1{am})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,i) = INTERMVO(e,i) +
+!      & -(1.0/2.0)*FOCK(e,f)*T1(i,f)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOOOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOOV(i,m,j,b) = INTERMOOOV(i,m,j,b) +
+!      &  INTERMVO(e,i)*T2(m,j,e,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  j  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,j,i,b) = VT(a,j,i,b) +
+!      &  INTERMOOOV(i,m,j,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOOV)
+!         ENDIF
+!
+c     -1/6*( ( (F{af}*T1{fm}) * T2+{mejb}) * T1{ei})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(a,m) = INTERMVO(a,m) +
+     & -(1.0/6.0)*FOCK(a,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  j  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOV(a,e,j,b) = INTERMVVOV(a,e,j,b) +
+     &  INTERMVO(a,m)*T2(m,j,e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,j,i,b) = VT(a,j,i,b) +
+     &  INTERMVVOV(a,e,j,b)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+
+        DO  a  = NOS+1, NOS+NVS
+        DO  b  = NOS+1, NOS+NVS
+        DO  i  = 1, NOS
+        DO  j  = 1, NOS
+        VT(a,j,i,b) = VT(a,j,i,b)
+        VT(i,b,a,j) = VT(a,j,i,b)
+        VT(a,j,b,i) = -VT(a,j,i,b)
+        VT(j,a,i,b) = -VT(a,j,i,b)
+        ENDDO; ENDDO; ENDDO; ENDDO
+
+      END
\ No newline at end of file
diff --git a/src/tce/ducc/pp.F b/src/tce/ducc/pp.F
new file mode 100644
index 00000000000..ea2baa1c9ab
--- /dev/null
+++ b/src/tce/ducc/pp.F
@@ -0,0 +1,2450 @@
+      SUBROUTINE PP(NOS,NVS,NVAS,NACTV,T1,T2,FOCK,V,DUCC_MODEL,NONHF,HT)
+#ifndef OPTIMIZE_DUCC
+CDIR$ OPTIMIZE: 2
+#endif
+      IMPLICIT NONE
+      INTEGER          :: A, B, C, D   ! FIXED VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: E, F, G, H   ! FREE VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: I, J, K, L   ! FIXED OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: M, N, O, P   ! FREE OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: NOS, NVS     ! # OF OCCUPIED/VIRTUAL SPINORBITALS
+      INTEGER          :: NVAS         ! # OF ALPHA VIRTUAL SPINORBITALS
+      INTEGER          :: NACTV        ! # OF ACTIVE VIRTUAL ORBITALS
+      INTEGER          :: DUCC_MODEL
+      LOGICAL          :: NONHF
+      DOUBLE PRECISION :: FOCK(NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: V(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: HT(NOS+NVS,NOS+NVS)                 ! TRANSFORMED 1E- INTEGRALS
+C
+C     CLUSTER OPERATORS: OCCUPIED IS NUMBERED 1--NOS AND VIRTUAL IS NUMBERED (NOS+1)--(NOS+NVS)
+      DOUBLE PRECISION :: T1(NOS,NOS+1:NOS+NVS)                   ! (OCCUPIED,VIRTUAL)
+      DOUBLE PRECISION :: T2(NOS,NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS) ! (OCCUPIED,OCCUPIED,VIRTUAL,VIRTUAL)
+C
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV2(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVO2(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVVO(:,:,:,:)
+
+!
+c     1*F{ab}
+c      Commutator = 0, PT Order = 0
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        HT(a,b) = HT(a,b) + FOCK(a,b)
+        ENDDO; ENDDO
+        ENDIF
+!
+c     1/2*V{menb}*T2{amen}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     & (1.0/2.0)*V(m,n,e,b)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1/2*T2+{menb}*V{amen}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     & (1.0/2.0)*T2(m,n,e,b)*V(a,e,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*T1+{mb}*F{am}
+c      Commutator = 1, PT Order = 2
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      & -(1.0)*T1(m,b)*FOCK(a,m)
+!         ENDDO; ENDDO; ENDDO
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*F{mb}*T1{am}
+c      Commutator = 1, PT Order = 2
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      & -(1.0)*FOCK(m,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         ENDIF
+!         ENDIF
+!
+c     -1*V{aemb}*T1{em}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     & -(1.0)*V(a,m,e,b)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     -1*T1+{me}*V{ameb}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     & -(1.0)*T1(m,e)*V(a,e,m,b)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     1/2*( (T2+{menb}*F{ef}) * T2{amfn})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVV(m,n,b,f) = INTERMOOVV(m,n,b,f) +
+     & (1.0/2.0)*T2(m,n,e,b)*FOCK(e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOOVV(m,n,b,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+!
+c     1*( (T2+{menb}*F{om}) * T2{aneo})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVOVO(e,n,b,o) = INTERMVOVO(e,n,b,o) +
+     & T2(m,n,e,b)*FOCK(o,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVOVO(e,n,b,o)*T2(n,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     -1/4*( (T2+{menb}*T2{emfn}) * F{af})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(b,f) = INTERMVV(b,f) +
+     & -(1.0/4.0)*T2(m,n,e,b)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVV(b,f)*FOCK(a,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{amfn}) * F{eb})
+c      Commutator = 2, PT Order = 2
+!
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVV(e,a)*FOCK(e,b)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1*( (T2+{menb}*V{emof}) * T2{anfo})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(n,b,o,f) = INTERMOVOV(n,b,o,f) +
+     & -(1.0)*T2(m,n,e,b)*V(e,o,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOVOV(n,b,o,f)*T2(n,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     1/2*( (T2+{menf}*T2{fmgn}) * V{ageb})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVV(e,g) = INTERMVV(e,g) +
+     & (1.0/2.0)*T2(m,n,e,f)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  e  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVV(e,g)*V(a,e,g,b)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1*( (T2+{menf}*V{emob}) * T2{anfo})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(n,f,o,b) = INTERMOVOV(n,f,o,b) +
+     & T2(m,n,e,f)*V(e,o,m,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOVOV(n,f,o,b)*T2(n,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     1*( (T2+{menb}*T2{enfo}) * V{amof})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,b,f,o) = INTERMOVVO(m,b,f,o) +
+     & T2(m,n,e,b)*T2(n,o,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOVVO(m,b,f,o)*V(a,o,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     1/4*( (T2+{menb}*V{ompn}) * T2{aoep})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  p  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOO(e,b,o,p) = INTERMVVOO(e,b,o,p) +
+     & (1.0/4.0)*T2(m,n,e,b)*V(o,p,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  o  = 1, NOS
+        DO  p  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVVOO(e,b,o,p)*T2(o,p,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+!
+c     1/4*( (V{afeg}*T2{fmgn}) * T2+{menb})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMVVOO(a,e,m,n) = INTERMVVOO(a,e,m,n) +
+     & (1.0/4.0)*V(a,e,f,g)*T2(m,n,f,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVVOO(a,e,m,n)*T2(m,n,e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+!
+c     -1/2*( (T2+{menf}*T2{enfo}) * V{amob})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,o) = INTERMOO(m,o) +
+     & -(1.0/2.0)*T2(m,n,e,f)*T2(n,o,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOO(m,o)*V(a,o,m,b)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+c     1/4*( (T2+{menf}*V{egfb}) * T2{amgn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        DO  g  = NOS+1, NOS+NVS
+        INTERMOOVV(m,n,g,b) = INTERMOOVV(m,n,g,b) +
+     & (1.0/4.0)*T2(m,n,e,f)*V(e,f,g,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  g  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOOVV(m,n,g,b)*T2(m,n,a,g)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (T2+{menb}*F{em}) * T1{an})
+c      Commutator = 2, PT Order = 3
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(n,b) = INTERMOV(n,b) +
+!      & -(1.0/2.0)*T2(m,n,e,b)*FOCK(e,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMOV(n,b)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+!         ENDIF
+!
+c     1/2*( (T2+{menb}*T1{en}) * F{am})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(m,b) = INTERMOV(m,b) +
+     & (1.0/2.0)*T2(m,n,e,b)*T1(n,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOV(m,b)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (F{ne}*T2{amen}) * T1+{mb})
+c      Commutator = 2, PT Order = 3
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(a,m) = INTERMVO(a,m) +
+!      & -(1.0/2.0)*FOCK(n,e)*T2(m,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(a,m)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+!
+c     1/2*( (T1+{me}*T2{amen}) * F{nb})
+c      Commutator = 2, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(a,n) = INTERMVO(a,n) +
+     & (1.0/2.0)*T1(m,e)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVO(a,n)*FOCK(n,b)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*( (T1+{mb}*F{nm}) * T1{an})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/3, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVO(b,n) = INTERMVO(b,n) +
+!      & T1(m,b)*FOCK(n,m)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(b,n)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (T1+{me}*F{eb}) * T1{am})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/3, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(m,b) = INTERMOV(m,b) +
+!      & -(1.0/2.0)*T1(m,e)*FOCK(e,b)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMOV(m,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (F{ae}*T1{em}) * T1+{mb})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/3, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(a,m) = INTERMVO(a,m) +
+!      & -(1.0/2.0)*FOCK(a,e)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(a,m)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!
+c     -1/2*( (T2+{menf}*T1{fn}) * V{ameb})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(m,e) = INTERMOV(m,e) +
+     & -(1.0/2.0)*T2(m,n,e,f)*T1(n,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOV(m,e)*V(a,e,m,b)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     -1/2*( (T2+{menb}*T1{eo}) * V{amon})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOOVO(m,n,b,o) = INTERMOOVO(m,n,b,o) +
+     & -(1.0/2.0)*T2(m,n,e,b)*T1(o,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOOVO(m,n,b,o)*V(a,o,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+!
+c     1*( (V{amef}*T1{fn}) * T2+{menb})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMVOVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVO(a,m,e,n) = INTERMVOVO(a,m,e,n) +
+     & V(a,e,m,f)*T1(n,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVOVO(a,m,e,n)*T2(m,n,e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVO)
+        ENDIF
+!
+c     1*( (T1+{me}*V{efnb}) * T2{amfn})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,f,n,b) = INTERMOVOV(m,f,n,b) +
+     & T1(m,e)*V(e,n,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOVOV(m,f,n,b)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+!
+c     -1/2*( (T1+{me}*T2{emfn}) * V{afnb})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(f,n) = INTERMVO(f,n) +
+     & -(1.0/2.0)*T1(m,e)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVO(f,n)*V(a,n,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( (T2+{menb}*V{emon}) * T1{ao})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(b,o) = INTERMVO(b,o) +
+!      & (1.0/2.0)*T2(m,n,e,b)*V(e,o,m,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(b,o)*T1(o,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/4*( (T2+{menf}*V{emfb}) * T1{an})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(n,b) = INTERMOV(n,b) +
+!      & -(1.0/4.0)*T2(m,n,e,f)*V(e,f,m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMOV(n,b)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( (V{nmoe}*T2{aneo}) * T1+{mb})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(m,a) = INTERMOV(m,a) +
+!      & (1.0/2.0)*V(n,o,m,e)*T2(n,o,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMOV(m,a)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+!
+c     -1/2*( (T1+{me}*T2{aneo}) * V{nmob})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,a,n,o) = INTERMOVOO(m,a,n,o) +
+     & -(1.0/2.0)*T1(m,e)*T2(n,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOVOO(m,a,n,o)*V(n,o,m,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/4*( (V{aenf}*T2{emfn}) * T1+{mb})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(a,m) = INTERMVO(a,m) +
+!      & -(1.0/4.0)*V(a,n,e,f)*T2(m,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(a,m)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!
+c     -1*( (T1+{me}*T1{fm}) * V{afeb})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,f) = INTERMVV(e,f) +
+     & -(1.0)*T1(m,e)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVV(e,f)*V(a,e,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*( (V{menb}*T1{en}) * T1{am})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(m,b) = INTERMOV(m,b) +
+!      & V(m,n,e,b)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMOV(m,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*( (T1+{me}*V{amen}) * T1+{nb})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(a,n) = INTERMVO(a,n) +
+!      & T1(m,e)*V(a,e,m,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(a,n)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!
+c     1*( (T1+{me}*T1{en}) * V{amnb})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,n) = INTERMOO(m,n) +
+     & T1(m,e)*T1(n,e)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOO(m,n)*V(a,n,m,b)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*( (V{amne}*T1{en}) * T1+{mb})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(a,m) = INTERMVO(a,m) +
+!      & -(1.0)*V(a,n,m,e)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(a,m)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*( (T1+{me}*V{emnb}) * T1{an})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(n,b) = INTERMOV(n,b) +
+!      & -(1.0)*T1(m,e)*V(e,n,m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMOV(n,b)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+!
+c     -1/6*( ( (T2+{menb}*T1{em}) * T2{anfo}) * F{of})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(n,b) = INTERMOV(n,b) +
+     & -(1.0/6.0)*T2(m,n,e,b)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS,1:NOS))
+        INTERMVVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVO(b,a,f,o) = INTERMVVVO(b,a,f,o) +
+     &  INTERMOV(n,b)*T2(n,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVVVO(b,a,f,o)*FOCK(o,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVO)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (T1+{me}*T2{ameo}) * T2+{nfob}) * F{fn})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(a,o) = INTERMVO(a,o) +
+     & (1.0/6.0)*T1(m,e)*T2(m,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOVV(a,n,f,b) = INTERMVOVV(a,n,f,b) +
+     &  INTERMVO(a,o)*T2(n,o,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVOVV(a,n,f,b)*FOCK(f,n)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        ENDIF
+        ENDIF
+!
+c     -1/3*( ( (T2+{menb}*T1{eo}) * F{of}) * T2{amfn})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOOVO(m,n,b,o) = INTERMOOVO(m,n,b,o) +
+     & -(1.0/3.0)*T2(m,n,e,b)*T1(o,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMOOVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOOVV(m,n,b,f) = INTERMOOVV(m,n,b,f) +
+     &  INTERMOOVO(m,n,b,o)*FOCK(o,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOOVV(m,n,b,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVV)
+        ENDIF
+        ENDIF
+!
+c     -1/3*( ( (T1+{me}*T2{aneo}) * F{fm}) * T2+{nfob})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,a,n,o) = INTERMOVOO(m,a,n,o) +
+     & -(1.0/3.0)*T1(m,e)*T2(n,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+        INTERMVOOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVOOV(a,n,o,f) = INTERMVOOV(a,n,o,f) +
+     &  INTERMOVOO(m,a,n,o)*FOCK(f,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVOOV(a,n,o,f)*T2(n,o,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOOV)
+        ENDIF
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/6*( ( (T2+{neof}*F{en}) * T2{amfo}) * T1+{mb})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(o,f) = INTERMOV(o,f) +
+!      & -(1.0/6.0)*T2(n,o,e,f)*FOCK(e,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(a,m) = INTERMVO(a,m) +
+!      &  INTERMOV(o,f)*T2(m,o,a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(a,m)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+!
+c     1/6*( ( (T1+{me}*T2{emfo}) * T2+{nfob}) * F{an})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(f,o) = INTERMVO(f,o) +
+     & (1.0/6.0)*T1(m,e)*T2(m,o,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(n,b) = INTERMOV(n,b) +
+     &  INTERMVO(f,o)*T2(n,o,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOV(n,b)*FOCK(a,n)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+        ENDIF
+!
+c     -2/3*( ( (T1+{me}*F{en}) * T2+{nfob}) * T2{amfo})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,n) = INTERMOO(m,n) +
+     & -(2.0/3.0)*T1(m,e)*FOCK(e,n)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOV(m,f,o,b) = INTERMOVOV(m,f,o,b) +
+     &  INTERMOO(m,n)*T2(n,o,f,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOVOV(m,f,o,b)*T2(m,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     2/3*( ( (F{of}*T1{fm}) * T2+{menb}) * T2{aneo})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(o,m) = INTERMOO(o,m) +
+     & (2.0/3.0)*FOCK(o,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+        INTERMOVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOV(o,e,n,b) = INTERMOVOV(o,e,n,b) +
+     &  INTERMOO(o,m)*T2(m,n,e,b)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMOVOV(o,e,n,b)*T2(n,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOV)
+        ENDIF
+        ENDIF
+!
+c     -1/12*( ( (T2+{nfob}*T2{enfo}) * T1+{me}) * F{am})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(b,e) = INTERMVV(b,e) +
+     & -(1.0/12.0)*T2(n,o,f,b)*T2(n,o,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(b,m) = INTERMVO(b,m) +
+     &  INTERMVV(b,e)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVO(b,m)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/4*( ( (T2+{neof}*T2{anfo}) * F{em}) * T1+{mb})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & (1.0/4.0)*T2(n,o,e,f)*T2(n,o,a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(a,m) = INTERMVO(a,m) +
+!      &  INTERMVV(e,a)*FOCK(e,m)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(a,m)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+!
+c     1/6*( ( (T2+{menf}*T1{em}) * T2{anfo}) * F{ob})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(n,f) = INTERMOV(n,f) +
+     & (1.0/6.0)*T2(m,n,e,f)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(a,o) = INTERMVO(a,o) +
+     &  INTERMOV(n,f)*T2(n,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  o  = 1, NOS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVO(a,o)*FOCK(o,b)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (F{of}*T2{enfo}) * T2+{menb}) * T1{am})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,n) = INTERMVO(e,n) +
+!      & (1.0/6.0)*FOCK(o,f)*T2(n,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(m,b) = INTERMOV(m,b) +
+!      &  INTERMVO(e,n)*T2(m,n,e,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMOV(m,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/12*( ( (T1+{mb}*T2{emfo}) * T2+{neof}) * F{an})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVO(b,e,f,o) = INTERMVVVO(b,e,f,o) +
+!      & (1.0/12.0)*T1(m,b)*T2(m,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(b,n) = INTERMVO(b,n) +
+!      &  INTERMVVVO(b,e,f,o)*T2(n,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(b,n)*FOCK(a,n)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+!
+c     1/12*( ( (T2+{menf}*T2{amfn}) * T1{eo}) * F{ob})
+c      Commutator = 3, PT Order = 4
+!
+        IF(NONHF)THEN
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & (1.0/12.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(a,o) = INTERMVO(a,o) +
+     &  INTERMVV(e,a)*T1(o,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  o  = 1, NOS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVO(a,o)*FOCK(o,b)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/4*( ( (T2+{menb}*T2{emfn}) * F{of}) * T1{ao})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVV(b,f) = INTERMVV(b,f) +
+!      & (1.0/4.0)*T2(m,n,e,b)*T2(m,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(b,o) = INTERMVO(b,o) +
+!      &  INTERMVV(b,f)*FOCK(o,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(b,o)*T1(o,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/12*( ( (T2+{menf}*T1{am}) * T2{enfo}) * F{ob})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,f,a) = INTERMVOVV(e,n,f,a) +
+!      & -(1.0/12.0)*T2(m,n,e,f)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(a,o) = INTERMVO(a,o) +
+!      &  INTERMVOVV(e,n,f,a)*T2(n,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(a,o)*FOCK(o,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( ( (T1+{me}*F{ef}) * T2{amfn}) * T1+{nb})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(m,f) = INTERMOV(m,f) +
+!      & (1.0/2.0)*T1(m,e)*FOCK(e,f)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(a,n) = INTERMVO(a,n) +
+!      &  INTERMOV(m,f)*T2(m,n,a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(a,n)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( ( (F{ef}*T1{fn}) * T2+{menb}) * T1{am})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,n) = INTERMVO(e,n) +
+!      & (1.0/2.0)*FOCK(e,f)*T1(n,f)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(m,b) = INTERMOV(m,b) +
+!      &  INTERMVO(e,n)*T2(m,n,e,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMOV(m,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( ( (F{om}*T1{eo}) * T2+{menb}) * T1{an})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(m,e) = INTERMOV(m,e) +
+!      & (1.0/2.0)*FOCK(o,m)*T1(o,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOV2(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV2 = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV2(n,b) = INTERMOV2(n,b) +
+!      &  INTERMOV(m,e)*T2(m,n,e,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMOV2(n,b)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV2)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( ( (T2+{menb}*T1{en}) * F{om}) * T1{ao})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(m,b) = INTERMOV(m,b) +
+!      & -(1.0/2.0)*T2(m,n,e,b)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVO(b,o) = INTERMVO(b,o) +
+!      &  INTERMOV(m,b)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(b,o)*T1(o,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( ( (T1+{ne}*T2{aneo}) * F{om}) * T1+{mb})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(a,o) = INTERMVO(a,o) +
+!      & -(1.0/2.0)*T1(n,e)*T2(n,o,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO2(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO2 = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVO2(a,m) = INTERMVO2(a,m) +
+!      &  INTERMVO(a,o)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO2(a,m)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO2)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/3*( ( (T2+{menf}*T1{fn}) * F{eb}) * T1{am})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(m,e) = INTERMOV(m,e) +
+!      & -(1.0/3.0)*T2(m,n,e,f)*T1(n,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOV2(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV2 = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV2(m,b) = INTERMOV2(m,b) +
+!      &  INTERMOV(m,e)*FOCK(e,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMOV2(m,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV2)
+!         ENDIF
+!
+c     -1/6*( ( (T2+{menb}*T1{em}) * T1{fn}) * F{af})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(n,b) = INTERMOV(n,b) +
+     & -(1.0/6.0)*T2(m,n,e,b)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(b,f) = INTERMVV(b,f) +
+     &  INTERMOV(n,b)*T1(n,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  f  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVV(b,f)*FOCK(a,f)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( ( (T1+{me}*F{om}) * T2{aneo}) * T1+{nb})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(e,o) = INTERMVO(e,o) +
+!      & (1.0/2.0)*T1(m,e)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO2(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO2 = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO2(a,n) = INTERMVO2(a,n) +
+!      &  INTERMVO(e,o)*T2(n,o,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO2(a,n)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO2)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/3*( ( (T1+{me}*T2{emfn}) * F{af}) * T1+{nb})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(f,n) = INTERMVO(f,n) +
+!      & -(1.0/3.0)*T1(m,e)*T2(m,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(n,a) = INTERMOV(n,a) +
+!      &  INTERMVO(f,n)*FOCK(a,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMOV(n,a)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+!
+c     -1/6*( ( (T1+{nf}*T2{amfn}) * T1+{me}) * F{eb})
+c      Commutator = 3, PT Order = 5
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(a,m) = INTERMVO(a,m) +
+     & -(1.0/6.0)*T1(n,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVV(a,e) = INTERMVV(a,e) +
+     &  INTERMVO(a,m)*T1(m,e)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  e  = NOS+1, NOS+NVS
+        HT(a,b) = HT(a,b) +
+     &  INTERMVV(a,e)*FOCK(e,b)
+        ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( ( (T1+{mb}*F{em}) * T1+{ne}) * T1{an})
+c      Commutator = 3, PT Order = 6
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(b,e) = INTERMVV(b,e) +
+!      & (1.0/2.0)*T1(m,b)*FOCK(e,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(b,n) = INTERMVO(b,n) +
+!      &  INTERMVV(b,e)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(b,n)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (T1+{me}*F{am}) * T1{en}) * T1+{nb})
+c      Commutator = 3, PT Order = 6
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & (1.0/6.0)*T1(m,e)*FOCK(a,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(a,n) = INTERMVO(a,n) +
+!      &  INTERMVV(e,a)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(a,n)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (T1+{me}*T1{am}) * T1{en}) * F{nb})
+c      Commutator = 3, PT Order = 6
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & (1.0/6.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(a,n) = INTERMVO(a,n) +
+!      &  INTERMVV(e,a)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(a,n)*FOCK(n,b)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( ( (T1+{mb}*T1{em}) * F{ne}) * T1{an})
+c      Commutator = 3, PT Order = 6
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(b,e) = INTERMVV(b,e) +
+!      & (1.0/2.0)*T1(m,b)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(b,n) = INTERMVO(b,n) +
+!      &  INTERMVV(b,e)*FOCK(n,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         HT(a,b) = HT(a,b) +
+!      &  INTERMVO(b,n)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+
+
+      END
\ No newline at end of file
diff --git a/src/tce/ducc/ppph.F b/src/tce/ducc/ppph.F
new file mode 100644
index 00000000000..b735709a46a
--- /dev/null
+++ b/src/tce/ducc/ppph.F
@@ -0,0 +1,5369 @@
+      SUBROUTINE PPPH(NOS,NVS,NVAS,NACTV,T1,T2,
+     &                FOCK,V,DUCC_MODEL,NONHF,VT)
+#ifndef OPTIMIZE_DUCC
+CDIR$ OPTIMIZE: 2
+#endif
+      IMPLICIT NONE
+      INTEGER          :: A, B, C, D   ! FIXED VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: E, F, G, H   ! FREE VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: I, J, K, L   ! FIXED OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: M, N, O, P   ! FREE OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: NOS, NVS     ! # OF OCCUPIED/VIRTUAL SPINORBITALS
+      INTEGER          :: NVAS         ! # OF ALPHA VIRTUAL SPINORBITALS
+      INTEGER          :: NACTV        ! # OF ACTIVE VIRTUAL ORBITALS
+      INTEGER          :: DUCC_MODEL
+      LOGICAL          :: NONHF
+      DOUBLE PRECISION :: FOCK(NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: V(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: VT(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)     ! TRANSFORMED 2E- INTEGRALS
+C
+C     CLUSTER OPERATORS: OCCUPIED IS NUMBERED 1--NOS AND VIRTUAL IS NUMBERED (NOS+1)--(NOS+NVS)
+      DOUBLE PRECISION :: T1(NOS,NOS+1:NOS+NVS)                   ! (OCCUPIED,VIRTUAL)
+      DOUBLE PRECISION :: T2(NOS,NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS) ! (OCCUPIED,OCCUPIED,VIRTUAL,VIRTUAL)
+C
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV2(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOOVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVOVV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVOO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVOV(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVOV2(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVVV(:,:,:,:)
+
+!
+c     1*V{aibc}
+c      Commutator = 0, PT Order = 1
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        VT(a,b,i,c) = VT(a,b,i,c) + V(a,b,i,c)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*F{mc}*T2{bmai}
+! c      Commutator = 1, PT Order = 1
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      & -(1.0)*FOCK(m,c)*T2(m,i,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*V{minc}*T2{bnam}
+! c      Commutator = 1, PT Order = 2
+! !
+!         IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      & (1.0/2.0)*V(m,n,i,c)*T2(n,m,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+c     1*V{bcme}*T2{aiem}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     & V(b,m,c,e)*T2(i,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+c     -1*V{acme}*T2{biem}
+c      Commutator = 1, PT Order = 2
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     & -(1.0)*V(a,m,c,e)*T2(i,m,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*T1+{mc}*V{aibm}
+! c      Commutator = 1, PT Order = 3
+! !
+!         IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      & -(1.0)*T1(m,c)*V(a,b,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+c     1*V{aebc}*T1{ei}
+c      Commutator = 1, PT Order = 3
+!
+        IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     & V(a,b,e,c)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*V{aimc}*T1{bm}
+! c      Commutator = 1, PT Order = 3
+! !
+!         IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      & -(1.0)*V(a,m,i,c)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*V{mibc}*T1{am}
+! c      Commutator = 1, PT Order = 3
+! !
+!         IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      & -(1.0)*V(m,b,i,c)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T2+{menc}*F{em}) * T2{bnai})
+! c      Commutator = 2, PT Order = 2
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(n,c) = INTERMOV(n,c) +
+!      & -(1.0/2.0)*T2(m,n,e,c)*FOCK(e,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOV(n,c)*T2(n,i,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/4*( (T2+{menc}*F{ei}) * T2{bnam})
+! c      Commutator = 2, PT Order = 2
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOOVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVO(m,n,c,i) = INTERMOOVO(m,n,c,i) +
+!      & (1.0/4.0)*T2(m,n,e,c)*FOCK(e,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOOVO(m,n,c,i)*T2(n,m,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVO)
+!         ENDIF
+!         ENDIF
+!
+c     1/2*( (T2+{menc}*F{bm}) * T2{aien})
+c      Commutator = 2, PT Order = 2
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVOVV(e,n,c,b) = INTERMVOVV(e,n,c,b) +
+     & (1.0/2.0)*T2(m,n,e,c)*FOCK(b,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVOVV(e,n,c,b)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        ENDIF
+        ENDIF
+!
+c     -1/2*( (T2+{menc}*F{am}) * T2{bien})
+c      Commutator = 2, PT Order = 2
+!
+        IF(NONHF)THEN
+        IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVOVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVOVV(e,n,c,a) = INTERMVOVV(e,n,c,a) +
+     & -(1.0/2.0)*T2(m,n,e,c)*FOCK(a,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVOVV(e,n,c,a)*T2(i,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVOVV)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (T1+{mc}*T2{bman}) * F{ni})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVVO(c,b,a,n) = INTERMVVVO(c,b,a,n) +
+!      & (1.0/2.0)*T1(m,c)*T2(m,n,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVO(c,b,a,n)*FOCK(n,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T1+{me}*F{ec}) * T2{bmai})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(m,c) = INTERMOV(m,c) +
+!      & -(1.0/2.0)*T1(m,e)*FOCK(e,c)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOV(m,c)*T2(m,i,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (T1+{mc}*F{nm}) * T2{bnai})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVO(c,n) = INTERMVO(c,n) +
+!      & T1(m,c)*FOCK(n,m)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVO(c,n)*T2(n,i,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (F{be}*T2{aiem}) * T1+{mc})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(b,a,i,m) = INTERMVVOO(b,a,i,m) +
+!      & -(1.0/2.0)*FOCK(b,e)*T2(i,m,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOO(b,a,i,m)*T1(m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (F{ae}*T2{biem}) * T1+{mc})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,b,i,m) = INTERMVVOO(a,b,i,m) +
+!      & (1.0/2.0)*FOCK(a,e)*T2(i,m,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOO(a,b,i,m)*T1(m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (T2+{menc}*V{oiem}) * T2{bnao})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMOVOO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVOO(n,c,o,i) = INTERMOVOO(n,c,o,i) +
+!      & T2(m,n,e,c)*V(o,e,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOVOO(n,c,o,i)*T2(n,o,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOO)
+!         ENDIF
+!
+c     1*( (T2+{menc}*T2{fien}) * V{bmaf})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVO(m,c,f,i) = INTERMOVVO(m,c,f,i) +
+     & T2(m,n,e,c)*T2(i,n,f,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVVO(m,c,f,i)*V(b,a,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     1*( (T2+{menc}*T2{bneo}) * V{aiom})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVO(m,c,b,o) = INTERMOVVO(m,c,b,o) +
+     & T2(m,n,e,c)*T2(n,o,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVVO(m,c,b,o)*V(a,o,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     -1*( (T2+{menc}*T2{aneo}) * V{biom})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVO(m,c,a,o) = INTERMOVVO(m,c,a,o) +
+     & -(1.0)*T2(m,n,e,c)*T2(n,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVVO(m,c,a,o)*V(b,o,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     1*( (T2+{menc}*V{bmef}) * T2{aifn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVV(n,c,b,f) = INTERMOVVV(n,c,b,f) +
+     & T2(m,n,e,c)*V(b,e,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVVV(n,c,b,f)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+!
+c     -1*( (T2+{menc}*V{amef}) * T2{bifn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVV(n,c,a,f) = INTERMOVVV(n,c,a,f) +
+     & -(1.0)*T2(m,n,e,c)*V(a,e,m,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVVV(n,c,a,f)*T2(i,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (T2+{menc}*V{emon}) * T2{aibo})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(c,o) = INTERMVO(c,o) +
+!      & (1.0/2.0)*T2(m,n,e,c)*V(e,o,m,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVO(c,o)*T2(i,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!
+c     1/2*( (T2+{menf}*V{bcem}) * T2{aifn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVV(n,f,b,c) = INTERMOVVV(n,f,b,c) +
+     & (1.0/2.0)*T2(m,n,e,f)*V(b,e,c,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVVV(n,f,b,c)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+!
+c     -1/2*( (T2+{menf}*V{acem}) * T2{bifn})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVV(n,f,a,c) = INTERMOVVV(n,f,a,c) +
+     & -(1.0/2.0)*T2(m,n,e,f)*V(a,e,c,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVVV(n,f,a,c)*T2(i,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+!
+c     -1/2*( (T2+{menc}*V{bmon}) * T2{aieo})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  1:NOS))
+        INTERMVVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVVO(e,c,b,o) = INTERMVVVO(e,c,b,o) +
+     & -(1.0/2.0)*T2(m,n,e,c)*V(b,o,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVVO(e,c,b,o)*T2(i,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVO)
+        ENDIF
+!
+c     1/2*( (T2+{menc}*V{amon}) * T2{bieo})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  1:NOS))
+        INTERMVVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVVO(e,c,a,o) = INTERMVVVO(e,c,a,o) +
+     & (1.0/2.0)*T2(m,n,e,c)*V(a,o,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVVO(e,c,a,o)*T2(i,o,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVO)
+        ENDIF
+!
+c     1/2*( (T2+{menc}*T2{bmfn}) * V{aief})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVV(e,c,b,f) = INTERMVVVV(e,c,b,f) +
+     & (1.0/2.0)*T2(m,n,e,c)*T2(m,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVVV(e,c,b,f)*V(a,e,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVV)
+        ENDIF
+!
+c     -1/2*( (T2+{menc}*T2{amfn}) * V{bief})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVV(e,c,a,f) = INTERMVVVV(e,c,a,f) +
+     & -(1.0/2.0)*T2(m,n,e,c)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVVV(e,c,a,f)*V(b,e,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVV)
+        ENDIF
+!
+c     -1/4*( (T2+{menc}*T2{emfn}) * V{aibf})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(c,f) = INTERMVV(c,f) +
+     & -(1.0/4.0)*T2(m,n,e,c)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVV(c,f)*V(a,b,i,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{eifn}) * V{ambc})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(i,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOO(m,i)*V(a,b,m,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/4*( (T2+{menf}*V{emfc}) * T2{aibn})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOV(n,c) = INTERMOV(n,c) +
+!      & -(1.0/4.0)*T2(m,n,e,f)*V(e,f,m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOV(n,c)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{bmfn}) * V{aiec})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,b) = INTERMVV(e,b) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(m,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVV(e,b)*V(a,e,i,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1/4*( (T2+{menf}*T2{amfn}) * V{biec})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & (1.0/4.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVV(e,a)*V(b,e,i,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/8*( (T2+{menf}*T2{bman}) * V{fiec})
+! c      Commutator = 2, PT Order = 3
+! !
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVV(e,f,b,a) = INTERMVVVV(e,f,b,a) +
+!      & (1.0/8.0)*T2(m,n,e,f)*T2(m,n,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVV(e,f,b,a)*V(f,e,i,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (V{menc}*T1{em}) * T2{aibn})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(n,c) = INTERMOV(n,c) +
+!      & -(1.0)*V(m,n,e,c)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOV(n,c)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+!
+c     1/4*( (T2+{menc}*T1{ei}) * V{ambn})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOOVO = 0.0d0
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOOVO(m,n,c,i) = INTERMOOVO(m,n,c,i) +
+     & (1.0/4.0)*T2(m,n,e,c)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOOVO(m,n,c,i)*V(a,b,m,n)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOOVO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/4*( (T1+{mc}*T2{eifm}) * V{aebf})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVOV(c,e,i,f) = INTERMVVOV(c,e,i,f) +
+!      & -(1.0/4.0)*T1(m,c)*T2(i,m,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOV(c,e,i,f)*V(a,b,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (T1+{me}*V{einc}) * T2{ambn})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOOOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOOV(m,i,n,c) = INTERMOOOV(m,i,n,c) +
+!      & T1(m,e)*V(e,n,i,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOOOV(m,i,n,c)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (T1+{me}*V{emnc}) * T2{aibn})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(n,c) = INTERMOV(n,c) +
+!      & -(1.0)*T1(m,e)*V(e,n,m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOV(n,c)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (V{menc}*T1{bm}) * T2{aien})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,c,b) = INTERMVOVV(e,n,c,b) +
+!      & V(m,n,e,c)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVOVV(e,n,c,b)*T2(i,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (V{menc}*T1{am}) * T2{bien})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,c,a) = INTERMVOVV(e,n,c,a) +
+!      & -(1.0)*V(m,n,e,c)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVOVV(e,n,c,a)*T2(i,n,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+!
+c     1*( (T1+{me}*V{bcef}) * T2{aifm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVV(m,b,c,f) = INTERMOVVV(m,b,c,f) +
+     & T1(m,e)*V(b,e,c,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVVV(m,b,c,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+!
+c     -1*( (T1+{me}*V{acef}) * T2{bifm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVV(m,a,c,f) = INTERMOVVV(m,a,c,f) +
+     & -(1.0)*T1(m,e)*V(a,e,c,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVVV(m,a,c,f)*T2(i,m,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+!
+c     -1*( (T1+{me}*T2{aien}) * V{bcnm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,a,i,n) = INTERMOVOO(m,a,i,n) +
+     & -(1.0)*T1(m,e)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVOO(m,a,i,n)*V(b,n,c,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+!
+c     1*( (T1+{me}*T2{bien}) * V{acnm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVOO(m,b,i,n) = INTERMOVOO(m,b,i,n) +
+     & T1(m,e)*T2(i,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVOO(m,b,i,n)*V(a,n,c,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (T1+{mc}*V{bmne}) * T2{aien})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(c,b,n,e) = INTERMVVOV(c,b,n,e) +
+!      & -(1.0)*T1(m,c)*V(b,n,m,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOV(c,b,n,e)*T2(i,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (T1+{mc}*V{amne}) * T2{bien})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(c,a,n,e) = INTERMVVOV(c,a,n,e) +
+!      & T1(m,c)*V(a,n,m,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOV(c,a,n,e)*T2(i,n,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (V{menc}*T1{ei}) * T2{ambn})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOOVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVO(m,n,c,i) = INTERMOOVO(m,n,c,i) +
+!      & (1.0/2.0)*V(m,n,e,c)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOOVO(m,n,c,i)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVO)
+!         ENDIF
+!
+c     -1/2*( (T1+{me}*T2{eifm}) * V{afbc})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOV(i,f) = INTERMOV(i,f) +
+     & -(1.0/2.0)*T1(m,e)*T2(i,m,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOV(i,f)*V(a,b,f,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/2*( (T2+{menc}*T1{en}) * V{aibm})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(m,c) = INTERMOV(m,c) +
+     & (1.0/2.0)*T2(m,n,e,c)*T1(n,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOV(m,c)*V(a,b,i,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T1+{mc}*V{niom}) * T2{anbo})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOOO(NOS+1:NOS+NVS,1:NOS,1:NOS,1:NOS))
+!         INTERMVOOO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVOOO(c,n,i,o) = INTERMVOOO(c,n,i,o) +
+!      & -(1.0/2.0)*T1(m,c)*V(n,o,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVOOO(c,n,i,o)*T2(n,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T2+{menc}*T1{bn}) * V{aiem})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,e,c,b) = INTERMOVVV(m,e,c,b) +
+!      & -(1.0/2.0)*T2(m,n,e,c)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOVVV(m,e,c,b)*V(a,e,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (T2+{menc}*T1{an}) * V{biem})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,e,c,a) = INTERMOVVV(m,e,c,a) +
+!      & (1.0/2.0)*T2(m,n,e,c)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOVVV(m,e,c,a)*V(b,e,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T1+{mc}*T2{bmen}) * V{aine})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(c,b,e,n) = INTERMVVVO(c,b,e,n) +
+!      & -(1.0/2.0)*T1(m,c)*T2(m,n,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVO(c,b,e,n)*V(a,n,i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (T1+{mc}*T2{amen}) * V{bine})
+! c      Commutator = 2, PT Order = 4
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(c,a,e,n) = INTERMVVVO(c,a,e,n) +
+!      & (1.0/2.0)*T1(m,c)*T2(m,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVO(c,a,e,n)*V(b,n,i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!
+c     -1/2*( (T1+{me}*T2{bnem}) * V{ainc})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(b,n) = INTERMVO(b,n) +
+     & -(1.0/2.0)*T1(m,e)*T2(n,m,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVO(b,n)*V(a,n,i,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T2{anem}) * V{binc})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(a,n) = INTERMVO(a,n) +
+     & (1.0/2.0)*T1(m,e)*T2(n,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVO(a,n)*V(b,n,i,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (V{minc}*T1{am}) * T1{bn})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOOVV(i,n,c,a) = INTERMOOVV(i,n,c,a) +
+!      & V(m,n,i,c)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOOVV(i,n,c,a)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T1+{mc}*T1{em}) * V{aibe})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(c,e) = INTERMVV(c,e) +
+!      & -(1.0/2.0)*T1(m,c)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVV(c,e)*V(a,b,i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (T1+{mc}*V{ambe}) * T1{ei})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVV(c,a,b,e) = INTERMVVVV(c,a,b,e) +
+!      & T1(m,c)*V(a,b,m,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVV(c,a,b,e)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+!
+c     1/2*( (T1+{me}*T1{ei}) * V{acbm})
+c      Commutator = 2, PT Order = 5
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOO(1:NOS,1:NOS))
+        INTERMOO = 0.0d0
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOO(m,i) = INTERMOO(m,i) +
+     & (1.0/2.0)*T1(m,e)*T1(i,e)
+        ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOO(m,i)*V(a,b,c,m)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOO)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (T1+{mc}*V{ainm}) * T1{bn})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVOO(c,a,i,n) = INTERMVVOO(c,a,i,n) +
+!      & T1(m,c)*V(a,n,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOO(c,a,i,n)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (T1+{mc}*V{binm}) * T1{an})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVOO(c,b,i,n) = INTERMVVOO(c,b,i,n) +
+!      & -(1.0)*T1(m,c)*V(b,n,i,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOO(c,b,i,n)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1*( (V{bcme}*T1{am}) * T1{ei})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVV(b,c,e,a) = INTERMVVVV(b,c,e,a) +
+!      & -(1.0)*V(b,m,c,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVV(b,c,e,a)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1*( (V{acme}*T1{bm}) * T1{ei})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVV(a,c,e,b) = INTERMVVVV(a,c,e,b) +
+!      & V(a,m,c,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVV(a,c,e,b)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( (T1+{me}*T1{bm}) * V{aiec})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,b) = INTERMVV(e,b) +
+!      & -(1.0/2.0)*T1(m,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVV(e,b)*V(a,e,i,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( (T1+{me}*T1{am}) * V{biec})
+! c      Commutator = 2, PT Order = 5
+! !
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & (1.0/2.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVV(e,a)*V(b,e,i,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -2/3*( ( (F{of}*T2{fien}) * T2+{menc}) * T2{bmao})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOOVO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOVO(o,i,e,n) = INTERMOOVO(o,i,e,n) +
+!      & -(2.0/3.0)*FOCK(o,f)*T2(i,n,f,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOOOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOOV(o,i,m,c) = INTERMOOOV(o,i,m,c) +
+!      &  INTERMOOVO(o,i,e,n)*T2(m,n,e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOOOV(o,i,m,c)*T2(m,o,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOOV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/4*( ( (T2+{menc}*T2{emfn}) * F{of}) * T2{aibo})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVV(c,f) = INTERMVV(c,f) +
+!      & (1.0/4.0)*T2(m,n,e,c)*T2(m,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(c,o) = INTERMVO(c,o) +
+!      &  INTERMVV(c,f)*FOCK(o,f)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVO(c,o)*T2(i,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/24*( ( (T2+{menf}*T2{bman}) * T2{eifo}) * F{oc})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVVV(e,f,b,a) = INTERMVVVV(e,f,b,a) +
+!      & (1.0/24.0)*T2(m,n,e,f)*T2(m,n,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVOO(b,a,i,o) = INTERMVVOO(b,a,i,o) +
+!      &  INTERMVVVV(e,f,b,a)*T2(i,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOO(b,a,i,o)*FOCK(o,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (F{of}*T2{enfo}) * T2+{menc}) * T2{aibm})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,n) = INTERMVO(e,n) +
+!      & (1.0/6.0)*FOCK(o,f)*T2(n,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(m,c) = INTERMOV(m,c) +
+!      &  INTERMVO(e,n)*T2(m,n,e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOV(m,c)*T2(i,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/12*( ( (F{oc}*T2{enfo}) * T2+{menf}) * T2{aibm})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVOV(c,e,n,f) = INTERMVVOV(c,e,n,f) +
+!      & -(1.0/12.0)*FOCK(o,c)*T2(n,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(c,m) = INTERMVO(c,m) +
+!      &  INTERMVVOV(c,e,n,f)*T2(m,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVO(c,m)*T2(i,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/12*( ( (F{of}*T2{eifo}) * T2+{mcne}) * T2{bman})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,i) = INTERMVO(e,i) +
+!      & (1.0/12.0)*FOCK(o,f)*T2(i,o,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOOVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVO(i,m,c,n) = INTERMOOVO(i,m,c,n) +
+!      &  INTERMVO(e,i)*T2(m,n,c,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOOVO(i,m,c,n)*T2(m,n,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/12*( ( (T2+{menf}*T2{eifn}) * T2{boam}) * F{oc})
+! c      Commutator = 3, PT Order = 3
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOO(m,i) = INTERMOO(m,i) +
+!      & (1.0/12.0)*T2(m,n,e,f)*T2(i,n,e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOVOV(i,b,o,a) = INTERMOVOV(i,b,o,a) +
+!      &  INTERMOO(m,i)*T2(o,m,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOVOV(i,b,o,a)*FOCK(o,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOV)
+!         ENDIF
+!         ENDIF
+!
+c     2/3*( ( (T2+{menc}*T2{bneo}) * F{of}) * T2{aifm})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVO(m,c,b,o) = INTERMOVVO(m,c,b,o) +
+     & (2.0/3.0)*T2(m,n,e,c)*T2(n,o,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVV(m,c,b,f) = INTERMOVVV(m,c,b,f) +
+     &  INTERMOVVO(m,c,b,o)*FOCK(o,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVVV(m,c,b,f)*T2(i,m,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+        ENDIF
+!
+c     -2/3*( ( (T2+{menc}*T2{aneo}) * F{of}) * T2{bifm})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVO(m,c,a,o) = INTERMOVVO(m,c,a,o) +
+     & -(2.0/3.0)*T2(m,n,e,c)*T2(n,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVVV(m,c,a,f) = INTERMOVVV(m,c,a,f) +
+     &  INTERMOVVO(m,c,a,o)*FOCK(o,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVVV(m,c,a,f)*T2(i,m,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+        ENDIF
+!
+c     -1/3*( ( (F{of}*T2{bmfn}) * T2+{menc}) * T2{aieo})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(o,b,m,n) = INTERMOVOO(o,b,m,n) +
+     & -(1.0/3.0)*FOCK(o,f)*T2(m,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVV(o,b,e,c) = INTERMOVVV(o,b,e,c) +
+     &  INTERMOVOO(o,b,m,n)*T2(m,n,e,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVVV(o,b,e,c)*T2(i,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+        ENDIF
+!
+c     1/3*( ( (F{of}*T2{amfn}) * T2+{menc}) * T2{bieo})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMOVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMOVOO(o,a,m,n) = INTERMOVOO(o,a,m,n) +
+     & (1.0/3.0)*FOCK(o,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMOVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVV(o,a,e,c) = INTERMOVVV(o,a,e,c) +
+     &  INTERMOVOO(o,a,m,n)*T2(m,n,e,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMOVVV(o,a,e,c)*T2(i,o,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVV)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (F{of}*T2{bmfo}) * T2+{menc}) * T2{aien})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(b,m) = INTERMVO(b,m) +
+     & (1.0/6.0)*FOCK(o,f)*T2(m,o,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOV(b,e,n,c) = INTERMVVOV(b,e,n,c) +
+     &  INTERMVO(b,m)*T2(m,n,e,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVOV(b,e,n,c)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (F{of}*T2{amfo}) * T2+{menc}) * T2{bien})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(a,m) = INTERMVO(a,m) +
+     & -(1.0/6.0)*FOCK(o,f)*T2(m,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOV(a,e,n,c) = INTERMVVOV(a,e,n,c) +
+     &  INTERMVO(a,m)*T2(m,n,e,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVOV(a,e,n,c)*T2(i,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+        ENDIF
+!
+c     1/6*( ( (F{oc}*T2{bnfo}) * T2+{menf}) * T2{aiem})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV(c,b,n,f) = INTERMVVOV(c,b,n,f) +
+     & (1.0/6.0)*FOCK(o,c)*T2(n,o,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV2(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV2 = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV2(c,b,m,e) = INTERMVVOV2(c,b,m,e) +
+     &  INTERMVVOV(c,b,n,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVOV2(c,b,m,e)*T2(i,m,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV2)
+        ENDIF
+        ENDIF
+!
+c     -1/6*( ( (F{oc}*T2{anfo}) * T2+{menf}) * T2{biem})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV(c,a,n,f) = INTERMVVOV(c,a,n,f) +
+     & -(1.0/6.0)*FOCK(o,c)*T2(n,o,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV2(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV2 = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV2(c,a,m,e) = INTERMVVOV2(c,a,m,e) +
+     &  INTERMVVOV(c,a,n,f)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  m  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVOV2(c,a,m,e)*T2(i,m,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV2)
+        ENDIF
+        ENDIF
+!
+c     1/12*( ( (T2+{menf}*T2{bmfn}) * T2{aieo}) * F{oc})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,b) = INTERMVV(e,b) +
+     & (1.0/12.0)*T2(m,n,e,f)*T2(m,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOO(b,a,i,o) = INTERMVVOO(b,a,i,o) +
+     &  INTERMVV(e,b)*T2(i,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVOO(b,a,i,o)*FOCK(o,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+        ENDIF
+!
+c     -1/12*( ( (T2+{menf}*T2{amfn}) * T2{bieo}) * F{oc})
+c      Commutator = 3, PT Order = 3
+!
+        IF(NONHF)THEN
+        IF(ANY((/4, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/12.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOO(a,b,i,o) = INTERMVVOO(a,b,i,o) +
+     &  INTERMVV(e,a)*T2(i,o,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVOO(a,b,i,o)*FOCK(o,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        ENDIF
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/12*( ( (F{oi}*T1{eo}) * T2+{menc}) * T2{bnam})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(i,e) = INTERMOV(i,e) +
+!      & -(1.0/12.0)*FOCK(o,i)*T1(o,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOOOV(1:NOS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOOOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOOV(i,m,n,c) = INTERMOOOV(i,m,n,c) +
+!      &  INTERMOV(i,e)*T2(m,n,e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOOOV(i,m,n,c)*T2(n,m,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (F{om}*T1{eo}) * T2+{menc}) * T2{aibn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(m,e) = INTERMOV(m,e) +
+!      & (1.0/2.0)*FOCK(o,m)*T1(o,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOV2(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV2 = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV2(n,c) = INTERMOV2(n,c) +
+!      &  INTERMOV(m,e)*T2(m,n,e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOV2(n,c)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV2)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (F{ef}*T1{fm}) * T2+{menc}) * T2{aibn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,m) = INTERMVO(e,m) +
+!      & -(1.0/2.0)*FOCK(e,f)*T1(m,f)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(n,c) = INTERMOV(n,c) +
+!      &  INTERMVO(e,m)*T2(m,n,e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOV(n,c)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T2+{menc}*T1{em}) * T2{bnao}) * F{oi})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(n,c) = INTERMOV(n,c) +
+!      & (1.0/6.0)*T2(m,n,e,c)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVVVO(c,b,a,o) = INTERMVVVO(c,b,a,o) +
+!      &  INTERMOV(n,c)*T2(n,o,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVO(c,b,a,o)*FOCK(o,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (T2+{menc}*T1{ei}) * F{om}) * T2{bnao})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOOVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVO(m,n,c,i) = INTERMOOVO(m,n,c,i) +
+!      & -(1.0/2.0)*T2(m,n,e,c)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVOO(1:NOS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMOVOO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOVOO(n,c,i,o) = INTERMOVOO(n,c,i,o) +
+!      &  INTERMOOVO(m,n,c,i)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOVOO(n,c,i,o)*T2(n,o,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (T2+{menc}*T1{en}) * F{om}) * T2{boai})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(m,c) = INTERMOV(m,c) +
+!      & -(1.0/2.0)*T2(m,n,e,c)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVO(c,o) = INTERMVO(c,o) +
+!      &  INTERMOV(m,c)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVO(c,o)*T2(o,i,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/3*( ( (T2+{menf}*T1{fm}) * F{ec}) * T2{bnai})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,n) = INTERMVO(e,n) +
+!      & (1.0/3.0)*T2(m,n,e,f)*T1(m,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(n,c) = INTERMOV(n,c) +
+!      &  INTERMVO(e,n)*FOCK(e,c)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOV(n,c)*T2(n,i,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T2+{menf}*F{ec}) * T1{fi}) * T2{bman})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOVV(m,n,f,c) = INTERMOOVV(m,n,f,c) +
+!      & (1.0/6.0)*T2(m,n,e,f)*FOCK(e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOOVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOVO(m,n,c,i) = INTERMOOVO(m,n,c,i) +
+!      &  INTERMOOVV(m,n,f,c)*T1(i,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOOVO(m,n,c,i)*T2(m,n,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/4*( ( (F{ef}*T1{fi}) * T2+{mcne}) * T2{bman})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVO(e,i) = INTERMVO(e,i) +
+!      & (1.0/4.0)*FOCK(e,f)*T1(i,f)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOOVO(1:NOS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMOOVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVO(i,m,c,n) = INTERMOOVO(i,m,c,n) +
+!      &  INTERMVO(e,i)*T2(m,n,c,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOOVO(i,m,c,n)*T2(m,n,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVO)
+!         ENDIF
+!
+c     1/12*( ( (F{bf}*T2{amfn}) * T2+{menc}) * T1{ei})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(b,a,m,n) = INTERMVVOO(b,a,m,n) +
+     & (1.0/12.0)*FOCK(b,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVVV(b,a,e,c) = INTERMVVVV(b,a,e,c) +
+     &  INTERMVVOO(b,a,m,n)*T2(m,n,e,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVVV(b,a,e,c)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVV)
+        ENDIF
+!
+c     -1/12*( ( (F{af}*T2{bmfn}) * T2+{menc}) * T1{ei})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+        INTERMVVOO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOO(a,b,m,n) = INTERMVVOO(a,b,m,n) +
+     & -(1.0/12.0)*FOCK(a,f)*T2(m,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVVV(a,b,e,c) = INTERMVVVV(a,b,e,c) +
+     &  INTERMVVOO(a,b,m,n)*T2(m,n,e,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVVV(a,b,e,c)*T1(i,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (F{om}*T1{bo}) * T2+{menc}) * T2{aien})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOV(m,b) = INTERMOV(m,b) +
+!      & -(1.0/2.0)*FOCK(o,m)*T1(o,b)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(b,e,n,c) = INTERMVVOV(b,e,n,c) +
+!      &  INTERMOV(m,b)*T2(m,n,e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOV(b,e,n,c)*T2(i,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (F{om}*T1{ao}) * T2+{menc}) * T2{bien})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOV(m,a) = INTERMOV(m,a) +
+!      & (1.0/2.0)*FOCK(o,m)*T1(o,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(a,e,n,c) = INTERMVVOV(a,e,n,c) +
+!      &  INTERMOV(m,a)*T2(m,n,e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOV(a,e,n,c)*T2(i,n,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (T2+{menc}*T1{bm}) * F{ef}) * T2{aifn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,c,b) = INTERMVOVV(e,n,c,b) +
+!      & (1.0/2.0)*T2(m,n,e,c)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVVV(n,c,b,f) = INTERMOVVV(n,c,b,f) +
+!      &  INTERMVOVV(e,n,c,b)*FOCK(e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOVVV(n,c,b,f)*T2(i,n,a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (T2+{menc}*T1{am}) * F{ef}) * T2{bifn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,c,a) = INTERMVOVV(e,n,c,a) +
+!      & -(1.0/2.0)*T2(m,n,e,c)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVVV(n,c,a,f) = INTERMOVVV(n,c,a,f) +
+!      &  INTERMVOVV(e,n,c,a)*FOCK(e,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOVVV(n,c,a,f)*T2(i,n,b,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (T2+{menc}*T1{bn}) * F{om}) * T2{aieo})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,e,c,b) = INTERMOVVV(m,e,c,b) +
+!      & (1.0/2.0)*T2(m,n,e,c)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(e,c,b,o) = INTERMVVVO(e,c,b,o) +
+!      &  INTERMOVVV(m,e,c,b)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVO(e,c,b,o)*T2(i,o,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (T2+{menc}*T1{an}) * F{om}) * T2{bieo})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,e,c,a) = INTERMOVVV(m,e,c,a) +
+!      & -(1.0/2.0)*T2(m,n,e,c)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(e,c,a,o) = INTERMVVVO(e,c,a,o) +
+!      &  INTERMOVVV(m,e,c,a)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVO(e,c,a,o)*T2(i,o,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!
+c     -1/6*( ( (T2+{menc}*T1{em}) * T2{aifn}) * F{bf})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(n,c) = INTERMOV(n,c) +
+     & -(1.0/6.0)*T2(m,n,e,c)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV(c,a,i,f) = INTERMVVOV(c,a,i,f) +
+     &  INTERMOV(n,c)*T2(i,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVOV(c,a,i,f)*FOCK(b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+!
+c     1/6*( ( (T2+{menc}*T1{em}) * T2{bifn}) * F{af})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(n,c) = INTERMOV(n,c) +
+     & (1.0/6.0)*T2(m,n,e,c)*T1(m,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVOV(c,b,i,f) = INTERMVVOV(c,b,i,f) +
+     &  INTERMOV(n,c)*T2(i,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVOV(c,b,i,f)*FOCK(a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T2+{menc}*T1{bm}) * T2{aneo}) * F{oi})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,c,b) = INTERMVOVV(e,n,c,b) +
+!      & (1.0/6.0)*T2(m,n,e,c)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(c,b,a,o) = INTERMVVVO(c,b,a,o) +
+!      &  INTERMVOVV(e,n,c,b)*T2(n,o,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVO(c,b,a,o)*FOCK(o,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (T2+{menc}*T1{am}) * T2{bneo}) * F{oi})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,c,a) = INTERMVOVV(e,n,c,a) +
+!      & -(1.0/6.0)*T2(m,n,e,c)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(c,a,b,o) = INTERMVVVO(c,a,b,o) +
+!      &  INTERMVOVV(e,n,c,a)*T2(n,o,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVO(c,a,b,o)*FOCK(o,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/3*( ( (T2+{menf}*F{ec}) * T1{bm}) * T2{aifn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOVV(m,n,f,c) = INTERMOOVV(m,n,f,c) +
+!      & -(1.0/3.0)*T2(m,n,e,f)*FOCK(e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVVV(n,f,c,b) = INTERMOVVV(n,f,c,b) +
+!      &  INTERMOOVV(m,n,f,c)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOVVV(n,f,c,b)*T2(i,n,a,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/3*( ( (T2+{menf}*F{ec}) * T1{am}) * T2{bifn})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOVV(m,n,f,c) = INTERMOOVV(m,n,f,c) +
+!      & (1.0/3.0)*T2(m,n,e,f)*FOCK(e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOVVV(n,f,c,a) = INTERMOVVV(n,f,c,a) +
+!      &  INTERMOOVV(m,n,f,c)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  f  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOVVV(n,f,c,a)*T2(i,n,b,f)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (F{af}*T2{fien}) * T2+{mcne}) * T1{bm})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVO(a,i,e,n) = INTERMVOVO(a,i,e,n) +
+!      & -(1.0/6.0)*FOCK(a,f)*T2(i,n,f,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVOOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOOV(a,i,m,c) = INTERMVOOV(a,i,m,c) +
+!      &  INTERMVOVO(a,i,e,n)*T2(m,n,c,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVOOV(a,i,m,c)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOV)
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (F{bf}*T2{fien}) * T2+{mcne}) * T1{am})
+! c      Commutator = 3, PT Order = 4
+! !
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVOVO(b,i,e,n) = INTERMVOVO(b,i,e,n) +
+!      & (1.0/6.0)*FOCK(b,f)*T2(i,n,f,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVOOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOOV(b,i,m,c) = INTERMVOOV(b,i,m,c) +
+!      &  INTERMVOVO(b,i,e,n)*T2(m,n,c,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVOOV(b,i,m,c)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOV)
+!         ENDIF
+!
+c     1/6*( ( (F{bf}*T1{fm}) * T2+{menc}) * T2{aien})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(b,m) = INTERMVO(b,m) +
+     & (1.0/6.0)*FOCK(b,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOV(b,e,n,c) = INTERMVVOV(b,e,n,c) +
+     &  INTERMVO(b,m)*T2(m,n,e,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVOV(b,e,n,c)*T2(i,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+!
+c     -1/6*( ( (F{af}*T1{fm}) * T2+{menc}) * T2{bien})
+c      Commutator = 3, PT Order = 4
+!
+        IF(ANY((/6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVO(a,m) = INTERMVO(a,m) +
+     & -(1.0/6.0)*FOCK(a,f)*T1(m,f)
+        ENDDO; ENDDO; ENDDO
+        ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,
+     &  NOS+1:NOS+NVS))
+        INTERMVVOV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVVOV(a,e,n,c) = INTERMVVOV(a,e,n,c) +
+     &  INTERMVO(a,m)*T2(m,n,e,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  i  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,i,c) = VT(a,b,i,c) +
+     &  INTERMVVOV(a,e,n,c)*T2(i,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVOV)
+        ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/3*( ( (T2+{menc}*T1{bn}) * T1{am}) * F{ei})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,e,c,b) = INTERMOVVV(m,e,c,b) +
+!      & (1.0/3.0)*T2(m,n,e,c)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVV(e,c,b,a) = INTERMVVVV(e,c,b,a) +
+!      &  INTERMOVVV(m,e,c,b)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVV(e,c,b,a)*FOCK(e,i)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/3*( ( (T2+{menc}*F{bm}) * T1{an}) * T1{ei})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,c,b) = INTERMVOVV(e,n,c,b) +
+!      & -(1.0/3.0)*T2(m,n,e,c)*FOCK(b,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVV(e,c,b,a) = INTERMVVVV(e,c,b,a) +
+!      &  INTERMVOVV(e,n,c,b)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVV(e,c,b,a)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/3*( ( (T2+{menc}*F{am}) * T1{bn}) * T1{ei})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,c,a) = INTERMVOVV(e,n,c,a) +
+!      & (1.0/3.0)*T2(m,n,e,c)*FOCK(a,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+!      &  NOS+1:NOS+NVS))
+!         INTERMVVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVV(e,c,a,b) = INTERMVVVV(e,c,a,b) +
+!      &  INTERMVOVV(e,n,c,a)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVVV(e,c,a,b)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (F{ne}*T1{ei}) * T2{bman}) * T1+{mc})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(n,i) = INTERMOO(n,i) +
+!      & (1.0/2.0)*FOCK(n,e)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOVOV(i,b,m,a) = INTERMOVOV(i,b,m,a) +
+!      &  INTERMOO(n,i)*T2(m,n,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOVOV(i,b,m,a)*T1(m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (T1+{mc}*F{em}) * T1+{ne}) * T2{aibn})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(c,e) = INTERMVV(c,e) +
+!      & (1.0/2.0)*T1(m,c)*FOCK(e,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(c,n) = INTERMVO(c,n) +
+!      &  INTERMVV(c,e)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVO(c,n)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (T1+{mc}*T1{em}) * F{ne}) * T2{aibn})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(c,e) = INTERMVV(c,e) +
+!      & (1.0/2.0)*T1(m,c)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(c,n) = INTERMVO(c,n) +
+!      &  INTERMVV(c,e)*FOCK(n,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVO(c,n)*T2(i,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/2*( ( (F{ne}*T1{bn}) * T2{aiem}) * T1+{mc})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,b) = INTERMVV(e,b) +
+!      & (1.0/2.0)*FOCK(n,e)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(b,a,i,m) = INTERMVVOO(b,a,i,m) +
+!      &  INTERMVV(e,b)*T2(i,m,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOO(b,a,i,m)*T1(m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/2*( ( (F{ne}*T1{an}) * T2{biem}) * T1+{mc})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & -(1.0/2.0)*FOCK(n,e)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,b,i,m) = INTERMVVOO(a,b,i,m) +
+!      &  INTERMVV(e,a)*T2(i,m,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOO(a,b,i,m)*T1(m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T1+{ne}*F{ei}) * T2{bman}) * T1+{mc})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(n,i) = INTERMOO(n,i) +
+!      & (1.0/6.0)*T1(n,e)*FOCK(e,i)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOVOV(i,b,m,a) = INTERMOVOV(i,b,m,a) +
+!      &  INTERMOO(n,i)*T2(m,n,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOVOV(i,b,m,a)*T1(m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T1+{me}*T1{ei}) * T2{bnam}) * F{nc})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(m,i) = INTERMOO(m,i) +
+!      & (1.0/6.0)*T1(m,e)*T1(i,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOVOV(i,b,n,a) = INTERMOVOV(i,b,n,a) +
+!      &  INTERMOO(m,i)*T2(n,m,b,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMOVOV(i,b,n,a)*FOCK(n,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOV)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (F{nc}*T1{en}) * T1+{me}) * T2{aibm})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(c,e) = INTERMVV(c,e) +
+!      & (1.0/6.0)*FOCK(n,c)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(c,m) = INTERMVO(c,m) +
+!      &  INTERMVV(c,e)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  m  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVO(c,m)*T2(i,m,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T1+{me}*T1{bm}) * T2{aien}) * F{nc})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,b) = INTERMVV(e,b) +
+!      & (1.0/6.0)*T1(m,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(b,a,i,n) = INTERMVVOO(b,a,i,n) +
+!      &  INTERMVV(e,b)*T2(i,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOO(b,a,i,n)*FOCK(n,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (T1+{me}*T1{am}) * T2{bien}) * F{nc})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & -(1.0/6.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,b,i,n) = INTERMVVOO(a,b,i,n) +
+!      &  INTERMVV(e,a)*T2(i,n,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOO(a,b,i,n)*FOCK(n,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     1/6*( ( (T1+{me}*F{bm}) * T2{aien}) * T1+{nc})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,b) = INTERMVV(e,b) +
+!      & (1.0/6.0)*T1(m,e)*FOCK(b,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(b,a,i,n) = INTERMVVOO(b,a,i,n) +
+!      &  INTERMVV(e,b)*T2(i,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOO(b,a,i,n)*T1(n,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!         ENDIF
+! !
+! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+! c     -1/6*( ( (T1+{me}*F{am}) * T2{bien}) * T1+{nc})
+! c      Commutator = 3, PT Order = 5
+! !
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & -(1.0/6.0)*T1(m,e)*FOCK(a,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,b,i,n) = INTERMVVOO(a,b,i,n) +
+!      &  INTERMVV(e,a)*T2(i,n,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  i  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,i,c) = VT(a,b,i,c) +
+!      &  INTERMVVOO(a,b,i,n)*T1(n,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!         ENDIF
+
+        DO  a  = NOS+1, NOS+NVS
+        DO  b  = NOS+1, NOS+NVS
+        DO  c  = NOS+1, NOS+NVS
+        DO  i  = 1, NOS
+        VT(b,a,c,i) = VT(a,b,i,c)
+        VT(i,c,a,b) = VT(a,b,i,c)
+        VT(c,i,b,a) = VT(a,b,i,c)
+        ENDDO; ENDDO; ENDDO; ENDDO
+
+      END
\ No newline at end of file
diff --git a/src/tce/ducc/pppp.F b/src/tce/ducc/pppp.F
new file mode 100644
index 00000000000..a7daee58e89
--- /dev/null
+++ b/src/tce/ducc/pppp.F
@@ -0,0 +1,4392 @@
+      SUBROUTINE PPPP(NOS,NVS,NVAS,NACTV,T1,T2,
+     &                FOCK,V,DUCC_MODEL,NONHF,VT)
+#ifndef OPTIMIZE_DUCC
+CDIR$ OPTIMIZE: 2
+#endif
+      IMPLICIT NONE
+      INTEGER          :: A, B, C, D   ! FIXED VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: E, F, G, H   ! FREE VIRTUAL SPIN ORBITAL INDICIES
+      INTEGER          :: I, J, K, L   ! FIXED OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: M, N, O, P   ! FREE OCCUPIED SPIN ORBITAL INDICIES
+      INTEGER          :: NOS, NVS     ! # OF OCCUPIED/VIRTUAL SPINORBITALS
+      INTEGER          :: NVAS         ! # OF ALPHA VIRTUAL SPINORBITALS
+      INTEGER          :: NACTV        ! # OF ACTIVE VIRTUAL ORBITALS
+      INTEGER          :: DUCC_MODEL
+      LOGICAL          :: NONHF
+      DOUBLE PRECISION :: FOCK(NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: V(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)
+      DOUBLE PRECISION :: VT(NOS+NVS,NOS+NVS,NOS+NVS,NOS+NVS)     ! TRANSFORMED 2E- INTEGRALS
+C
+C     CLUSTER OPERATORS: OCCUPIED IS NUMBERED 1--NOS AND VIRTUAL IS NUMBERED (NOS+1)--(NOS+NVS)
+      DOUBLE PRECISION :: T1(NOS,NOS+1:NOS+NVS)                   ! (OCCUPIED,VIRTUAL)
+      DOUBLE PRECISION :: T2(NOS,NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS) ! (OCCUPIED,OCCUPIED,VIRTUAL,VIRTUAL)
+C
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVO(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVV(:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMOVVO(:,:,:,:)
+      DOUBLE PRECISION, ALLOCATABLE :: INTERMVVVV(:,:,:,:)
+
+!
+c     1*V{acbd}
+c      Commutator = 0, PT Order = 1
+!
+        IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        VT(a,b,c,d) = VT(a,b,c,d) + V(a,b,c,d)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*V{mcnd}*T2{ambn}
+c      Commutator = 1, PT Order = 2
+!
+!         IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      & (1.0/2.0)*V(m,n,c,d)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*T2+{mcnd}*V{ambn}
+c      Commutator = 1, PT Order = 2
+!
+!         IF(ANY((/1, 2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      & (1.0/2.0)*T2(m,n,c,d)*V(a,b,m,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*V{acmd}*T1{bm}
+c      Commutator = 1, PT Order = 3
+!
+!         IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      & -(1.0)*V(a,m,c,d)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*V{bcmd}*T1{am}
+c      Commutator = 1, PT Order = 3
+!
+!         IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      & V(b,m,c,d)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*T1+{mc}*V{ambd}
+c      Commutator = 1, PT Order = 3
+!
+!         IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      & -(1.0)*T1(m,c)*V(a,b,m,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*T1+{md}*V{ambc}
+c      Commutator = 1, PT Order = 3
+!
+!         IF(ANY((/2, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      & T1(m,d)*V(a,b,m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*( (T2+{mdnc}*F{om}) * T2{anbo})
+c      Commutator = 2, PT Order = 2
+!
+!         IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVOVO(d,n,c,o) = INTERMVOVO(d,n,c,o) +
+!      & -(1.0)*T2(m,n,d,c)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVO(d,n,c,o)*T2(n,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/4*( (F{ae}*T2{bmen}) * T2+{mdnc})
+c      Commutator = 2, PT Order = 2
+!
+!         IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,b,m,n) = INTERMVVOO(a,b,m,n) +
+!      & (1.0/4.0)*FOCK(a,e)*T2(m,n,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOO(a,b,m,n)*T2(m,n,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/4*( (F{be}*T2{amen}) * T2+{mdnc})
+c      Commutator = 2, PT Order = 2
+!
+!         IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(b,a,m,n) = INTERMVVOO(b,a,m,n) +
+!      & -(1.0/4.0)*FOCK(b,e)*T2(m,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOO(b,a,m,n)*T2(m,n,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/4*( (T2+{menc}*F{ed}) * T2{ambn})
+c      Commutator = 2, PT Order = 2
+!
+!         IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVV(m,n,c,d) = INTERMOOVV(m,n,c,d) +
+!      & -(1.0/4.0)*T2(m,n,e,c)*FOCK(e,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOOVV(m,n,c,d)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/4*( (T2+{mend}*F{ec}) * T2{ambn})
+c      Commutator = 2, PT Order = 2
+!
+!         IF(ANY((/1, 3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVV(m,n,d,c) = INTERMOOVV(m,n,d,c) +
+!      & (1.0/4.0)*T2(m,n,e,d)*FOCK(e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOOVV(m,n,d,c)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*( (T2+{menc}*V{emod}) * T2{anbo})
+c      Commutator = 2, PT Order = 3
+!
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOVOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVOV(n,c,o,d) = INTERMOVOV(n,c,o,d) +
+!      & T2(m,n,e,c)*V(e,o,m,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOVOV(n,c,o,d)*T2(n,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*( (V{bmoe}*T2{aneo}) * T2+{mdnc})
+c      Commutator = 2, PT Order = 3
+!
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVO(b,m,a,n) = INTERMVOVO(b,m,a,n) +
+!      & V(b,o,m,e)*T2(n,o,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVO(b,m,a,n)*T2(m,n,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/4*( (T2+{mdnc}*V{ompn}) * T2{apbo})
+c      Commutator = 2, PT Order = 3
+!
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  p  = 1, NOS
+!         INTERMVVOO(d,c,o,p) = INTERMVVOO(d,c,o,p) +
+!      & (1.0/4.0)*T2(m,n,d,c)*V(o,p,m,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         DO  p  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOO(d,c,o,p)*T2(p,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*( (T2+{mend}*V{emoc}) * T2{anbo})
+c      Commutator = 2, PT Order = 3
+!
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOVOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVOV(n,d,o,c) = INTERMOVOV(n,d,o,c) +
+!      & -(1.0)*T2(m,n,e,d)*V(e,o,m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOVOV(n,d,o,c)*T2(n,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/8*( (T2+{menf}*V{ecfd}) * T2{ambn})
+c      Commutator = 2, PT Order = 3
+!
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMOOVV(m,n,c,d) = INTERMOOVV(m,n,c,d) +
+!      & (1.0/8.0)*T2(m,n,e,f)*V(e,f,c,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOOVV(m,n,c,d)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         ENDIF
+!
+c     -1/4*( (T2+{menf}*T2{amfn}) * V{bdec})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,a) = INTERMVV(e,a) +
+     & -(1.0/4.0)*T2(m,n,e,f)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMVV(e,a)*V(b,e,d,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     1/4*( (T2+{menf}*T2{bmfn}) * V{adec})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(e,b) = INTERMVV(e,b) +
+     & (1.0/4.0)*T2(m,n,e,f)*T2(m,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  e  = NOS+1, NOS+NVS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMVV(e,b)*V(a,e,d,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+c     -1/4*( (T2+{mend}*T2{emfn}) * V{acbf})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(d,f) = INTERMVV(d,f) +
+     & -(1.0/4.0)*T2(m,n,e,d)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMVV(d,f)*V(a,b,c,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*( (V{amoe}*T2{bneo}) * T2+{mdnc})
+c      Commutator = 2, PT Order = 3
+!
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVO(a,m,b,n) = INTERMVOVO(a,m,b,n) +
+!      & -(1.0)*V(a,o,m,e)*T2(n,o,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVO(a,m,b,n)*T2(m,n,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         ENDIF
+!
+c     1/4*( (T2+{menc}*T2{emfn}) * V{adbf})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVV = 0.0d0
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVV(c,f) = INTERMVV(c,f) +
+     & (1.0/4.0)*T2(m,n,e,c)*T2(m,n,e,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMVV(c,f)*V(a,b,d,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVV)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/8*( (V{aebf}*T2{fmen}) * T2+{mdnc})
+c      Commutator = 2, PT Order = 3
+!
+!         IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         DO  f  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,b,m,n) = INTERMVVOO(a,b,m,n) +
+!      & (1.0/8.0)*V(a,b,e,f)*T2(m,n,f,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOO(a,b,m,n)*T2(m,n,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!
+c     1/2*( (T2+{menc}*T2{bmfn}) * V{afed})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVVVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVV(e,c,b,f) = INTERMVVVV(e,c,b,f) +
+     & (1.0/2.0)*T2(m,n,e,c)*T2(m,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMVVVV(e,c,b,f)*V(a,e,f,d)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVV)
+        ENDIF
+!
+c     -1/2*( (T2+{menc}*T2{amfn}) * V{bfed})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVV(e,c,a,f) = INTERMVVVV(e,c,a,f) +
+     & -(1.0/2.0)*T2(m,n,e,c)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMVVVV(e,c,a,f)*V(b,e,f,d)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVV)
+        ENDIF
+!
+c     1/2*( (T2+{mend}*T2{amfn}) * V{bfec})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVVVV = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVV(e,d,a,f) = INTERMVVVV(e,d,a,f) +
+     & (1.0/2.0)*T2(m,n,e,d)*T2(m,n,a,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMVVVV(e,d,a,f)*V(b,e,f,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVV)
+        ENDIF
+!
+c     -1/2*( (T2+{mend}*T2{bmfn}) * V{afec})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVVVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,
+     &  NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+        INTERMVVVV = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        INTERMVVVV(e,d,b,f) = INTERMVVVV(e,d,b,f) +
+     & -(1.0/2.0)*T2(m,n,e,d)*T2(m,n,b,f)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  e  = NOS+1, NOS+NVS
+        DO  f  = NOS+1, NOS+NVS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMVVVV(e,d,b,f)*V(a,e,f,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVVVV)
+        ENDIF
+!
+c     -1*( (T2+{mend}*T2{bneo}) * V{amoc})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVO(m,d,b,o) = INTERMOVVO(m,d,b,o) +
+     & -(1.0)*T2(m,n,e,d)*T2(n,o,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMOVVO(m,d,b,o)*V(a,o,m,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     1*( (T2+{mend}*T2{aneo}) * V{bmoc})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVO(m,d,a,o) = INTERMOVVO(m,d,a,o) +
+     & T2(m,n,e,d)*T2(n,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMOVVO(m,d,a,o)*V(b,o,m,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     1*( (T2+{menc}*T2{bneo}) * V{amod})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVO(m,c,b,o) = INTERMOVVO(m,c,b,o) +
+     & T2(m,n,e,c)*T2(n,o,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMOVVO(m,c,b,o)*V(a,o,m,d)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+c     -1*( (T2+{menc}*T2{aneo}) * V{bmod})
+c      Commutator = 2, PT Order = 3
+!
+        IF(ANY((/4, 5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOVVO(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+        INTERMOVVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  o  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOVVO(m,c,a,o) = INTERMOVVO(m,c,a,o) +
+     & -(1.0)*T2(m,n,e,c)*T2(n,o,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  o  = 1, NOS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMOVVO(m,c,a,o)*V(b,o,m,d)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOVVO)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( (T2+{mdnc}*F{bm}) * T1{an})
+c      Commutator = 2, PT Order = 3
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVOVV(d,n,c,b) = INTERMVOVV(d,n,c,b) +
+!      & (1.0/2.0)*T2(m,n,d,c)*FOCK(b,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVV(d,n,c,b)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (T2+{mdnc}*F{am}) * T1{bn})
+c      Commutator = 2, PT Order = 3
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVOVV(d,n,c,a) = INTERMVOVV(d,n,c,a) +
+!      & -(1.0/2.0)*T2(m,n,d,c)*FOCK(a,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVV(d,n,c,a)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (T1+{md}*T2{ambn}) * F{nc})
+c      Commutator = 2, PT Order = 3
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVVO(d,a,b,n) = INTERMVVVO(d,a,b,n) +
+!      & -(1.0/2.0)*T1(m,d)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVVO(d,a,b,n)*FOCK(n,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( (T1+{mc}*T2{ambn}) * F{nd})
+c      Commutator = 2, PT Order = 3
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/3, 4, 5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVVO(c,a,b,n) = INTERMVVVO(c,a,b,n) +
+!      & (1.0/2.0)*T1(m,c)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVVO(c,a,b,n)*FOCK(n,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*( (T1+{me}*V{ecnd}) * T2{ambn})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOVOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVOV(m,c,n,d) = INTERMOVOV(m,c,n,d) +
+!      & T1(m,e)*V(e,n,c,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOVOV(m,c,n,d)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( (T2+{mend}*T1{bn}) * V{amec})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,e,d,b) = INTERMOVVV(m,e,d,b) +
+!      & (1.0/2.0)*T2(m,n,e,d)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOVVV(m,e,d,b)*V(a,e,m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+!
+c     1/2*( (T2+{menc}*T1{en}) * V{ambd})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(m,c) = INTERMOV(m,c) +
+     & (1.0/2.0)*T2(m,n,e,c)*T1(n,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMOV(m,c)*V(a,b,m,d)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+c     1/2*( (T1+{me}*T2{bmen}) * V{acnd})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(b,n) = INTERMVO(b,n) +
+     & (1.0/2.0)*T1(m,e)*T2(m,n,b,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMVO(b,n)*V(a,n,c,d)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*( (V{ambe}*T1{en}) * T2+{mcnd})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVO(a,m,b,n) = INTERMVOVO(a,m,b,n) +
+!      & V(a,b,m,e)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVO(a,m,b,n)*T2(m,n,c,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( (T2+{menc}*T1{an}) * V{bmed})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,e,c,a) = INTERMOVVV(m,e,c,a) +
+!      & (1.0/2.0)*T2(m,n,e,c)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOVVV(m,e,c,a)*V(b,e,m,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+!
+c     -1/2*( (T1+{me}*T2{amen}) * V{bcnd})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+        INTERMVO = 0.0d0
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMVO(a,n) = INTERMVO(a,n) +
+     & -(1.0/2.0)*T1(m,e)*T2(m,n,a,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  n  = 1, NOS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMVO(a,n)*V(b,n,c,d)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMVO)
+        ENDIF
+!
+c     -1/2*( (T2+{mend}*T1{en}) * V{ambc})
+c      Commutator = 2, PT Order = 4
+!
+        IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+        ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+        INTERMOV = 0.0d0
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        DO  n  = 1, NOS
+        DO  e  = NOS+1, NOS+NVS
+        INTERMOV(m,d) = INTERMOV(m,d) +
+     & -(1.0/2.0)*T2(m,n,e,d)*T1(n,e)
+        ENDDO; ENDDO; ENDDO; ENDDO
+        DO  a  = NOS+1, NOS+NVS
+        IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+        IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+        DO  b  = NOS+1, NOS+NVS
+        IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+        IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+        DO  c  = NOS+1, NOS+NVS
+        IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+        IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+        DO  d  = NOS+1, NOS+NVS
+        IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+        IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+        DO  m  = 1, NOS
+        VT(a,b,c,d) = VT(a,b,c,d) +
+     &  INTERMOV(m,d)*V(a,b,m,c)
+        ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+        DEALLOCATE(INTERMOV)
+        ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (T2+{mend}*T1{an}) * V{bmec})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,e,d,a) = INTERMOVVV(m,e,d,a) +
+!      & -(1.0/2.0)*T2(m,n,e,d)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOVVV(m,e,d,a)*V(b,e,m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (T2+{menc}*T1{bn}) * V{amed})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOVVV(m,e,c,b) = INTERMOVVV(m,e,c,b) +
+!      & -(1.0/2.0)*T2(m,n,e,c)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOVVV(m,e,c,b)*V(a,e,m,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( (T1+{mc}*T2{bnem}) * V{aend})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(c,b,n,e) = INTERMVVOV(c,b,n,e) +
+!      & (1.0/2.0)*T1(m,c)*T2(n,m,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(c,b,n,e)*V(a,n,e,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (T1+{mc}*T2{anem}) * V{bend})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(c,a,n,e) = INTERMVVOV(c,a,n,e) +
+!      & -(1.0/2.0)*T1(m,c)*T2(n,m,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(c,a,n,e)*V(b,n,e,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (T1+{md}*V{nmoc}) * T2{aobn})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVOOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVOOV(d,n,o,c) = INTERMVOOV(d,n,o,c) +
+!      & -(1.0/2.0)*T1(m,d)*V(n,o,m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOOV(d,n,o,c)*T2(o,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( (T1+{mc}*V{nmod}) * T2{aobn})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVOOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVOOV(c,n,o,d) = INTERMVOOV(c,n,o,d) +
+!      & (1.0/2.0)*T1(m,c)*V(n,o,m,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOOV(c,n,o,d)*T2(o,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (T1+{md}*T2{bnem}) * V{aenc})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(d,b,n,e) = INTERMVVOV(d,b,n,e) +
+!      & -(1.0/2.0)*T1(m,d)*T2(n,m,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(d,b,n,e)*V(a,n,e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( (T1+{md}*T2{anem}) * V{benc})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(d,a,n,e) = INTERMVVOV(d,a,n,e) +
+!      & (1.0/2.0)*T1(m,d)*T2(n,m,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(d,a,n,e)*V(b,n,e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (V{bmon}*T1{ao}) * T2+{mdnc})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVOOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVOOV(b,m,n,a) = INTERMVOOV(b,m,n,a) +
+!      & -(1.0/2.0)*V(b,o,m,n)*T1(o,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOOV(b,m,n,a)*T2(m,n,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( (V{amon}*T1{bo}) * T2+{mdnc})
+c      Commutator = 2, PT Order = 4
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVOOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVOOV(a,m,n,b) = INTERMVOOV(a,m,n,b) +
+!      & (1.0/2.0)*V(a,o,m,n)*T1(o,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOOV(a,m,n,b)*T2(m,n,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( (T1+{me}*T1{bm}) * V{adec})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,b) = INTERMVV(e,b) +
+!      & (1.0/2.0)*T1(m,e)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVV(e,b)*V(a,e,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*( (T1+{mc}*V{ambn}) * T1+{nd})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVVO(c,a,b,n) = INTERMVVVO(c,a,b,n) +
+!      & T1(m,c)*V(a,b,m,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVVO(c,a,b,n)*T1(n,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*( (V{mcnd}*T1{am}) * T1{bn})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVOVV(c,n,d,a) = INTERMVOVV(c,n,d,a) +
+!      & V(m,n,c,d)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVV(c,n,d,a)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (T1+{me}*T1{am}) * V{bdec})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & -(1.0/2.0)*T1(m,e)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVV(e,a)*V(b,e,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( (T1+{md}*T1{em}) * V{acbe})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(d,e) = INTERMVV(d,e) +
+!      & -(1.0/2.0)*T1(m,d)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVV(d,e)*V(a,b,c,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( (T1+{mc}*T1{em}) * V{adbe})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(c,e) = INTERMVV(c,e) +
+!      & (1.0/2.0)*T1(m,c)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  e  = NOS+1, NOS+NVS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVV(c,e)*V(a,b,d,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*( (T1+{mc}*V{bdnm}) * T1{an})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVVO(c,b,d,n) = INTERMVVVO(c,b,d,n) +
+!      & T1(m,c)*V(b,n,d,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVVO(c,b,d,n)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*( (T1+{mc}*V{adnm}) * T1{bn})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVVO(c,a,d,n) = INTERMVVVO(c,a,d,n) +
+!      & -(1.0)*T1(m,c)*V(a,n,d,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVVO(c,a,d,n)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1*( (T1+{md}*V{bcnm}) * T1{an})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVVO(d,b,c,n) = INTERMVVVO(d,b,c,n) +
+!      & -(1.0)*T1(m,d)*V(b,n,c,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVVO(d,b,c,n)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1*( (T1+{md}*V{acnm}) * T1{bn})
+c      Commutator = 2, PT Order = 5
+!
+!         IF(ANY((/5, 6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVVO(d,a,c,n) = INTERMVVVO(d,a,c,n) +
+!      & T1(m,d)*V(a,n,c,m)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVVO(d,a,c,n)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/6*( ( (F{oe}*T2{bneo}) * T2+{mdnc}) * T1{am})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(b,n) = INTERMVO(b,n) +
+!      & -(1.0/6.0)*FOCK(o,e)*T2(n,o,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVOVV(b,m,d,c) = INTERMVOVV(b,m,d,c) +
+!      &  INTERMVO(b,n)*T2(m,n,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVV(b,m,d,c)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -2/3*( ( (F{oe}*T1{em}) * T2+{mdnc}) * T2{anbo})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(o,m) = INTERMOO(o,m) +
+!      & -(2.0/3.0)*FOCK(o,e)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOVOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOVOV(o,d,n,c) = INTERMOVOV(o,d,n,c) +
+!      &  INTERMOO(o,m)*T2(m,n,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOVOV(o,d,n,c)*T2(n,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (F{oe}*T2{aneo}) * T2+{mdnc}) * T1{bm})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(a,n) = INTERMVO(a,n) +
+!      & (1.0/6.0)*FOCK(o,e)*T2(n,o,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVOVV(a,m,d,c) = INTERMVOVV(a,m,d,c) +
+!      &  INTERMVO(a,n)*T2(m,n,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVV(a,m,d,c)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (T2+{mend}*T1{em}) * T2{aobn}) * F{oc})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(n,d) = INTERMOV(n,d) +
+!      & (1.0/6.0)*T2(m,n,e,d)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVVOV(d,a,o,b) = INTERMVVOV(d,a,o,b) +
+!      &  INTERMOV(n,d)*T2(o,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(d,a,o,b)*FOCK(o,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/4*( ( (F{oe}*T1{ao}) * T2{bmen}) * T2+{mdnc})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & -(1.0/4.0)*FOCK(o,e)*T1(o,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,b,m,n) = INTERMVVOO(a,b,m,n) +
+!      &  INTERMVV(e,a)*T2(m,n,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOO(a,b,m,n)*T2(m,n,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/6*( ( (T1+{me}*T2{bmeo}) * T2+{ncod}) * F{an})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(b,o) = INTERMVO(b,o) +
+!      & -(1.0/6.0)*T1(m,e)*T2(m,o,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVOVV(b,n,c,d) = INTERMVOVV(b,n,c,d) +
+!      &  INTERMVO(b,o)*T2(n,o,c,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVV(b,n,c,d)*FOCK(a,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/12*( ( (F{oc}*T1{eo}) * T2+{mend}) * T2{ambn})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(c,e) = INTERMVV(c,e) +
+!      & -(1.0/12.0)*FOCK(o,c)*T1(o,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVOOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOOV(c,m,n,d) = INTERMVOOV(c,m,n,d) +
+!      &  INTERMVV(c,e)*T2(m,n,e,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOOV(c,m,n,d)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -2/3*( ( (T1+{me}*F{en}) * T2+{ncod}) * T2{ambo})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOO(1:NOS,1:NOS))
+!         INTERMOO = 0.0d0
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOO(m,n) = INTERMOO(m,n) +
+!      & -(2.0/3.0)*T1(m,e)*FOCK(e,n)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVOV(1:NOS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMOVOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOVOV(m,c,o,d) = INTERMOVOV(m,c,o,d) +
+!      &  INTERMOO(m,n)*T2(n,o,c,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOVOV(m,c,o,d)*T2(m,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVOV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/6*( ( (T2+{menc}*T1{em}) * T2{aobn}) * F{od})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(n,c) = INTERMOV(n,c) +
+!      & -(1.0/6.0)*T2(m,n,e,c)*T1(m,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVVOV(c,a,o,b) = INTERMVVOV(c,a,o,b) +
+!      &  INTERMOV(n,c)*T2(o,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(c,a,o,b)*FOCK(o,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/12*( ( (T1+{me}*F{am}) * T2{bneo}) * T2+{ndoc})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,a) = INTERMVV(e,a) +
+!      & -(1.0/12.0)*T1(m,e)*FOCK(a,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,b,n,o) = INTERMVVOO(a,b,n,o) +
+!      &  INTERMVV(e,a)*T2(n,o,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOO(a,b,n,o)*T2(n,o,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (T1+{me}*T2{ameo}) * T2+{ncod}) * F{bn})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(a,o) = INTERMVO(a,o) +
+!      & (1.0/6.0)*T1(m,e)*T2(m,o,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVOVV(a,n,c,d) = INTERMVOVV(a,n,c,d) +
+!      &  INTERMVO(a,o)*T2(n,o,c,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVV(a,n,c,d)*FOCK(b,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/12*( ( (F{od}*T1{eo}) * T2+{menc}) * T2{ambn})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(d,e) = INTERMVV(d,e) +
+!      & (1.0/12.0)*FOCK(o,d)*T1(o,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOOV(NOS+1:NOS+NVS,1:NOS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVOOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOOV(d,m,n,c) = INTERMVOOV(d,m,n,c) +
+!      &  INTERMVV(d,e)*T2(m,n,e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOOV(d,m,n,c)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOOV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/6*( ( (T2+{neoc}*F{en}) * T2{ambo}) * T1+{md})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(o,c) = INTERMOV(o,c) +
+!      & -(1.0/6.0)*T2(n,o,e,c)*FOCK(e,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVVOV(c,a,m,b) = INTERMVVOV(c,a,m,b) +
+!      &  INTERMOV(o,c)*T2(m,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(c,a,m,b)*T1(m,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/4*( ( (F{oe}*T1{bo}) * T2{amen}) * T2+{mdnc})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,b) = INTERMVV(e,b) +
+!      & (1.0/4.0)*FOCK(o,e)*T1(o,b)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(b,a,m,n) = INTERMVVOO(b,a,m,n) +
+!      &  INTERMVV(e,b)*T2(m,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOO(b,a,m,n)*T2(m,n,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/12*( ( (T1+{me}*F{bm}) * T2{aneo}) * T2+{ndoc})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(e,b) = INTERMVV(e,b) +
+!      & (1.0/12.0)*T1(m,e)*FOCK(b,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(b,a,n,o) = INTERMVVOO(b,a,n,o) +
+!      &  INTERMVV(e,b)*T2(n,o,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOO(b,a,n,o)*T2(n,o,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (T2+{neod}*F{en}) * T2{ambo}) * T1+{mc})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(o,d) = INTERMOV(o,d) +
+!      & (1.0/6.0)*T2(n,o,e,d)*FOCK(e,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVVOV(d,a,m,b) = INTERMVVOV(d,a,m,b) +
+!      &  INTERMOV(o,d)*T2(m,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(d,a,m,b)*T1(m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/4*( ( (T1+{md}*F{em}) * T2+{ncoe}) * T2{anbo})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(d,e) = INTERMVV(d,e) +
+!      & -(1.0/4.0)*T1(m,d)*FOCK(e,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVO(d,n,c,o) = INTERMVOVO(d,n,c,o) +
+!      &  INTERMVV(d,e)*T2(n,o,c,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVO(d,n,c,o)*T2(n,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/4*( ( (T1+{mc}*F{em}) * T2+{ndoe}) * T2{anbo})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVV(NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVV(c,e) = INTERMVV(c,e) +
+!      & (1.0/4.0)*T1(m,c)*FOCK(e,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVO(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVOVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVO(c,n,d,o) = INTERMVOVO(c,n,d,o) +
+!      &  INTERMVV(c,e)*T2(n,o,d,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVO(c,n,d,o)*T2(n,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/6*( ( (T2+{mend}*T1{am}) * T2{bneo}) * F{oc})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,d,a) = INTERMVOVV(e,n,d,a) +
+!      & -(1.0/6.0)*T2(m,n,e,d)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(d,a,b,o) = INTERMVVVO(d,a,b,o) +
+!      &  INTERMVOVV(e,n,d,a)*T2(n,o,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVVO(d,a,b,o)*FOCK(o,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (T2+{menc}*T1{am}) * T2{bneo}) * F{od})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,c,a) = INTERMVOVV(e,n,c,a) +
+!      & (1.0/6.0)*T2(m,n,e,c)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(c,a,b,o) = INTERMVVVO(c,a,b,o) +
+!      &  INTERMVOVV(e,n,c,a)*T2(n,o,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVVO(c,a,b,o)*FOCK(o,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/6*( ( (T1+{md}*T2{bmeo}) * T2+{neoc}) * F{an})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(d,b,e,o) = INTERMVVVO(d,b,e,o) +
+!      & -(1.0/6.0)*T1(m,d)*T2(m,o,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(d,b,n,c) = INTERMVVOV(d,b,n,c) +
+!      &  INTERMVVVO(d,b,e,o)*T2(n,o,e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(d,b,n,c)*FOCK(a,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (T1+{mc}*T2{bmeo}) * T2+{neod}) * F{an})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(c,b,e,o) = INTERMVVVO(c,b,e,o) +
+!      & (1.0/6.0)*T1(m,c)*T2(m,o,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(c,b,n,d) = INTERMVVOV(c,b,n,d) +
+!      &  INTERMVVVO(c,b,e,o)*T2(n,o,e,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(c,b,n,d)*FOCK(a,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/6*( ( (T2+{menc}*T1{bm}) * T2{aneo}) * F{od})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,c,b) = INTERMVOVV(e,n,c,b) +
+!      & -(1.0/6.0)*T2(m,n,e,c)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(c,b,a,o) = INTERMVVVO(c,b,a,o) +
+!      &  INTERMVOVV(e,n,c,b)*T2(n,o,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVVO(c,b,a,o)*FOCK(o,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (T2+{mend}*T1{bm}) * T2{aneo}) * F{oc})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVOVV(e,n,d,b) = INTERMVOVV(e,n,d,b) +
+!      & (1.0/6.0)*T2(m,n,e,d)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(d,b,a,o) = INTERMVVVO(d,b,a,o) +
+!      &  INTERMVOVV(e,n,d,b)*T2(n,o,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  o  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVVO(d,b,a,o)*FOCK(o,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (T1+{md}*T2{ameo}) * T2+{neoc}) * F{bn})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(d,a,e,o) = INTERMVVVO(d,a,e,o) +
+!      & (1.0/6.0)*T1(m,d)*T2(m,o,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(d,a,n,c) = INTERMVVOV(d,a,n,c) +
+!      &  INTERMVVVO(d,a,e,o)*T2(n,o,e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(d,a,n,c)*FOCK(b,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/6*( ( (T1+{mc}*T2{ameo}) * T2+{neod}) * F{bn})
+c      Commutator = 3, PT Order = 4
+!
+!         IF(NONHF)THEN
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVVO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS))
+!         INTERMVVVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVVO(c,a,e,o) = INTERMVVVO(c,a,e,o) +
+!      & -(1.0/6.0)*T1(m,c)*T2(m,o,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOV(c,a,n,d) = INTERMVVOV(c,a,n,d) +
+!      &  INTERMVVVO(c,a,e,o)*T2(n,o,e,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(c,a,n,d)*FOCK(b,n)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (F{be}*T1{en}) * T2+{mcnd}) * T1{am})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(b,n) = INTERMVO(b,n) +
+!      & (1.0/6.0)*FOCK(b,e)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVOVV(b,m,c,d) = INTERMVOVV(b,m,c,d) +
+!      &  INTERMVO(b,n)*T2(m,n,c,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVV(b,m,c,d)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/6*( ( (F{ae}*T1{en}) * T2+{mcnd}) * T1{bm})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVO(a,n) = INTERMVO(a,n) +
+!      & -(1.0/6.0)*FOCK(a,e)*T1(n,e)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVOVV(NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMVOVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVOVV(a,m,c,d) = INTERMVOVV(a,m,c,d) +
+!      &  INTERMVO(a,n)*T2(m,n,c,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVOVV(a,m,c,d)*T1(m,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVOVV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/3*( ( (F{ae}*T2{bmen}) * T1+{md}) * T1+{nc})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(a,b,m,n) = INTERMVVOO(a,b,m,n) +
+!      & (1.0/3.0)*FOCK(a,e)*T2(m,n,b,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVOV(a,b,n,d) = INTERMVVOV(a,b,n,d) +
+!      &  INTERMVVOO(a,b,m,n)*T1(m,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(a,b,n,d)*T1(n,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( ( (F{om}*T1{bo}) * T2+{mdnc}) * T1{an})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOV(m,b) = INTERMOV(m,b) +
+!      & -(1.0/2.0)*FOCK(o,m)*T1(o,b)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVOV(b,d,n,c) = INTERMVVOV(b,d,n,c) +
+!      &  INTERMOV(m,b)*T2(m,n,d,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(b,d,n,c)*T1(n,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/3*( ( (F{be}*T2{amen}) * T1+{md}) * T1+{nc})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVVOO(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,1:NOS))
+!         INTERMVVOO = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMVVOO(b,a,m,n) = INTERMVVOO(b,a,m,n) +
+!      & -(1.0/3.0)*FOCK(b,e)*T2(m,n,a,e)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVOV(b,a,n,d) = INTERMVVOV(b,a,n,d) +
+!      &  INTERMVVOO(b,a,m,n)*T1(m,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(b,a,n,d)*T1(n,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( ( (F{om}*T1{ao}) * T2+{mcnd}) * T1{bn})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMOV(m,a) = INTERMOV(m,a) +
+!      & -(1.0/2.0)*FOCK(o,m)*T1(o,a)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVOV(a,c,n,d) = INTERMVVOV(a,c,n,d) +
+!      &  INTERMOV(m,a)*T2(m,n,c,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(a,c,n,d)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/6*( ( (T1+{ne}*F{ed}) * T2{ambn}) * T1+{mc})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(n,d) = INTERMOV(n,d) +
+!      & (1.0/6.0)*T1(n,e)*FOCK(e,d)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVOV(d,a,m,b) = INTERMVVOV(d,a,m,b) +
+!      &  INTERMOV(n,d)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(d,a,m,b)*T1(m,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/6*( ( (T1+{ne}*F{ec}) * T2{ambn}) * T1+{md})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOV(1:NOS,NOS+1:NOS+NVS))
+!         INTERMOV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOV(n,c) = INTERMOV(n,c) +
+!      & -(1.0/6.0)*T1(n,e)*FOCK(e,c)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMVVOV(c,a,m,b) = INTERMVVOV(c,a,m,b) +
+!      &  INTERMOV(n,c)*T2(m,n,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(c,a,m,b)*T1(m,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/2*( ( (T1+{md}*F{om}) * T2{anbo}) * T1+{nc})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVO(d,o) = INTERMVO(d,o) +
+!      & -(1.0/2.0)*T1(m,d)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVVOV(d,a,n,b) = INTERMVVOV(d,a,n,b) +
+!      &  INTERMVO(d,o)*T2(n,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(d,a,n,b)*T1(n,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/2*( ( (T1+{mc}*F{om}) * T2{anbo}) * T1+{nd})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMVO(NOS+1:NOS+NVS,1:NOS))
+!         INTERMVO = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVO(c,o) = INTERMVO(c,o) +
+!      & (1.0/2.0)*T1(m,c)*FOCK(o,m)
+!         ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMVVOV(NOS+1:NOS+NVS,NOS+1:NOS+NVS,1:NOS,NOS+1:NOS+NVS))
+!         INTERMVVOV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         DO  o  = 1, NOS
+!         INTERMVVOV(c,a,n,b) = INTERMVVOV(c,a,n,b) +
+!      &  INTERMVO(c,o)*T2(n,o,a,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVO)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMVVOV(c,a,n,b)*T1(n,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMVVOV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     -1/3*( ( (T2+{menc}*F{ed}) * T1{am}) * T1{bn})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVV(m,n,c,d) = INTERMOOVV(m,n,c,d) +
+!      & -(1.0/3.0)*T2(m,n,e,c)*FOCK(e,d)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOVVV(n,c,d,a) = INTERMOVVV(n,c,d,a) +
+!      &  INTERMOOVV(m,n,c,d)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOVVV(n,c,d,a)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+!
+!Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! !Zero! 
+c     1/3*( ( (T2+{mend}*F{ec}) * T1{am}) * T1{bn})
+c      Commutator = 3, PT Order = 5
+!
+!         IF(ANY((/6/)==DUCC_MODEL))THEN
+!         ALLOCATE(INTERMOOVV(1:NOS,1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOOVV = 0.0d0
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         DO  e  = NOS+1, NOS+NVS
+!         INTERMOOVV(m,n,d,c) = INTERMOOVV(m,n,d,c) +
+!      & (1.0/3.0)*T2(m,n,e,d)*FOCK(e,c)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         ALLOCATE(INTERMOVVV(1:NOS,NOS+1:NOS+NVS,NOS+1:NOS+NVS,NOS+1:NOS+NVS))
+!         INTERMOVVV = 0.0d0
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  m  = 1, NOS
+!         DO  n  = 1, NOS
+!         INTERMOVVV(n,d,c,a) = INTERMOVVV(n,d,c,a) +
+!      &  INTERMOOVV(m,n,d,c)*T1(m,a)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOOVV)
+!         DO  a  = NOS+1, NOS+NVS
+!         IF( a .GT.(NOS+NACTV).AND. a .LE.(NOS+NVAS))CYCLE
+!         IF( a .GT.(NOS+NVAS+NACTV).AND. a .LE.(NOS+NVS))CYCLE
+!         DO  b  = NOS+1, NOS+NVS
+!         IF( b .GT.(NOS+NACTV).AND. b .LE.(NOS+NVAS))CYCLE
+!         IF( b .GT.(NOS+NVAS+NACTV).AND. b .LE.(NOS+NVS))CYCLE
+!         DO  c  = NOS+1, NOS+NVS
+!         IF( c .GT.(NOS+NACTV).AND. c .LE.(NOS+NVAS))CYCLE
+!         IF( c .GT.(NOS+NVAS+NACTV).AND. c .LE.(NOS+NVS))CYCLE
+!         DO  d  = NOS+1, NOS+NVS
+!         IF( d .GT.(NOS+NACTV).AND. d .LE.(NOS+NVAS))CYCLE
+!         IF( d .GT.(NOS+NVAS+NACTV).AND. d .LE.(NOS+NVS))CYCLE
+!         DO  n  = 1, NOS
+!         VT(a,b,c,d) = VT(a,b,c,d) +
+!      &  INTERMOVVV(n,d,c,a)*T1(n,b)
+!         ENDDO; ENDDO; ENDDO; ENDDO; ENDDO
+!         DEALLOCATE(INTERMOVVV)
+!         ENDIF
+
+      END
\ No newline at end of file
diff --git a/src/tce/gradients/tce_grad_force.F b/src/tce/gradients/tce_grad_force.F
index a08b64cbe51..f78f45c612c 100644
--- a/src/tce/gradients/tce_grad_force.F
+++ b/src/tce/gradients/tce_grad_force.F
@@ -999,7 +999,7 @@ subroutine tce_grad_force(rtdb,model,basis,geom,
       if(.not.ma_push_get(mt_int,nshblocks, 'dim_shb',
      1     l_dim_shb, k_dim_shb))
      $     call errquit('tce_grad_force:could not allocate dim_shb',
-     1     ma_err)
+     1     0,     MA_ERR)
 c
       do i=1,nshblocks
          int_mb(k_dim_shb+i-1) =
diff --git a/src/tce/oce.py b/src/tce/oce.py
index 8e08b6a2bc0..34ff710fc03 100644
--- a/src/tce/oce.py
+++ b/src/tce/oce.py
@@ -27,7 +27,7 @@ def stringtooperatorsequence(expression):
    """Converts a string to an operatorsequence object"""
    # Syntax of the string is rather loosely defined as:
    # (1) Numerical factor (with no permutation allowed) (optional), summation (optional), amplitudes (optional), normal ordered sequence,
-   # (2) Numerical factor can be an arithmatic expression such as (1.0/4.0),
+   # (2) Numerical factor can be an arithmetic expression such as (1.0/4.0),
    # (3) Summation starts with either "SUM" or "sum" followed by a parenthesis of indexes,
    # (4) Indexes can be either in one-letter notation (a-h, A-H for virtuals, i-o, I-O for occupieds, p-z, P-Z for either, case matters) 
    #     or in OCE notation (p1,p2 for virtuals, h3,h4 for occupieds, g5,g6 for either, no overlap in numbering)
@@ -43,7 +43,7 @@ def stringtooperatorsequence(expression):
    while (string.find(sequences,"{") != -1):
       sequences = sequences[0:string.find(sequences,"{")] + sequences[string.find(sequences,"{")+1:]
    if (sequences[len(sequences)-1] != "}"):
-      raise RuntimeError, "Syntax error: the string must end with a normal ordered operator sequence"
+      raise RuntimeError("Syntax error: the string must end with a normal ordered operator sequence")
    sequences = sequences[0:len(sequences)-1]
    sequences = string.split(sequences,"}")
    for sequence in sequences:
@@ -71,8 +71,7 @@ def stringtooperatorsequence(expression):
             elif (index[0] == "g"):
                newsequence.append(Operator("general",dagger,int(index[1:])))
             else:
-               print "Syntax error: an operator not recognized"
-               stop
+               raise SyntaxError(" an operator not recognized")
       operatorlist = operatorlist + newsequence
       newsequences.append(newsequence)
 
@@ -156,8 +155,7 @@ def stringtooperatorsequence(expression):
                   summation.indexes.append(indexinthelist)
                   break
          else:
-            print "syntax error"
-            stop
+            raise SyntaxError(" ")
 
    # get amplitudes
    remainder = string.split(remainder,")")
@@ -221,8 +219,7 @@ def stringtooperatorsequence(expression):
                      newamplitude.indexes.append(indexinthelist)
                      break
             else:
-               print "syntax error"
-               stop
+               raise SyntaxError(" ")
       amplitudes.append(newamplitude)
 
    newoperatorsequence = OperatorSequence(numericalfactor,summation,amplitudes,newsequences)
@@ -231,8 +228,7 @@ def stringtooperatorsequence(expression):
 def combinepermutations(one,two):
    """Connects two permutations of indexes"""
    if (len(one) != len(two)):
-      print "Internal error"
-      stop
+      raise SyntaxError(" ")
    three = []
    for n in range(len(one)/2):
       three.append(one[n])
@@ -746,10 +742,10 @@ def tex(self):
       coefficient = self.coefficients[0]
       for n in range(len(self.coefficients)):
          if (abs(self.coefficients[n]) != abs(coefficient)):
-            raise RuntimeError, "unrealistic factor"
+            raise RuntimeError("unrealistic factor")
       fraction = abs(int(1.0/coefficient))
       if (1.0/float(fraction) != abs(coefficient)):
-         print " !!! WARNING !!! inaccurate arithmatic"
+         print(" !!! WARNING !!! inaccurate arithmetic")
       if (fraction == 1):
          frac = ""
       else:
@@ -798,9 +794,9 @@ def add(self,another,factor=1.0):
          for n in range(len(self.coefficients)):
             if (isidenticalto(self.permutations[n],another.permutations[m])):
                if ((self.coefficients[n] < 0.0) and (another.coefficients[m] * factor > 0.0)):
-                  print " ! Warning ! cancellation of terms occurred "
+                  print(" ! Warning ! cancellation of terms occurred ")
                if ((self.coefficients[n] > 0.0) and (another.coefficients[m] * factor < 0.0)):
-                  print " ! Warning ! cancellation of terms occurred "
+                  print(" ! Warning ! cancellation of terms occurred ")
                self.coefficients[n] = self.coefficients[n] + another.coefficients[m] * factor
                done = 1
          if (not done):
@@ -1104,8 +1100,8 @@ def performcontraction(self):
    def performfullcontraction(self):
       """Performs full contraction of a given operator sequence and returns a list of tensor contractions"""
 
-      print self.show()
-      print " ... commencing full operator contraction"
+      print(self.show())
+      print(" ... commencing full operator contraction")
 
       # result will be a list of tensor contractions (operator sequence objects with empty operator sequence)
       result = ListOperatorSequences()
@@ -1125,7 +1121,7 @@ def performfullcontraction(self):
                newresult.join(newaddition)
          newresult.simplifyone()
          numberofterms = len(newresult.list)
-         print " ... iteration = %d, number of terms = %d" %(iteration, numberofterms)
+         print(" ... iteration = %d, number of terms = %d" %(iteration, numberofterms))
          done = 1
          for halfwaycontracted in newresult.list:
             if (not halfwaycontracted.alreadycontracted()):
@@ -1729,10 +1725,10 @@ def __init__(self):
 
    def __str__(self):
       """Prints the sequences of operator contractions"""
-      print ""
+      print("")
       for line in self.show():
-         print line
-      return ""
+         print(line)
+      return""
 
    def show(self):
       """Returns a human-friendly string of the content"""
@@ -1904,10 +1900,10 @@ def simplify(self,verbose=0):
       """Call simplyone through four"""
       #self.simplifyone(1)
       if (self.containscycliccontractions()):
-         print " ! Warning! a cyclic contraction is found"
+         print(" ! Warning! a cyclic contraction is found")
 #        self.simplifythree(verbose)
       self.simplifytwo(verbose)
-      # the followings do not seem to affect the result, yet it costs enormous memory & time
+      # the following do not seem to affect the result, yet it costs enormous memory & time
       # self.simplifyfour(1)
       self = copy.deepcopy(self.deletezero())
       return self
@@ -1917,18 +1913,18 @@ def simplifyone(self,verbose=0):
       if (len(self.list) == 0):
          return self
       if (verbose):
-         print " ... canonicalizing the expressions"
+         print(" ... canonicalizing the expressions")
       self = self.canonicalize()
       if (len(self.list) == 1):
          return self
       if (verbose):
-         print " ... consolidating terms"
+         print(" ... consolidating terms")
       originallength = len(self.list)
       # pick up a pair of operator sequences
       for nsequencea in range(len(self.list)):
          if (verbose):
             if ((nsequencea/100)*100 == nsequencea):
-               print "simplifying:",nsequencea,"/",len(self.list)
+               print("simplifying:",nsequencea,"/",len(self.list))
          sequencea = self.list[nsequencea]
          if (sequencea == "deleted"):
             continue
@@ -1946,8 +1942,8 @@ def simplifyone(self,verbose=0):
       for dummy in range(numberofdeleted):
          self.list.remove("deleted")
       if (verbose):
-         print " ... %d terms have been consolidated" %(originallength - len(self.list))
-         print " ... number of terms = %d" %(len(self.list))
+         print(" ... %d terms have been consolidated" %(originallength - len(self.list)))
+         print(" ... number of terms = %d" %(len(self.list)))
       return self
 
    def simplifytwo(self,verbose=0):
@@ -1957,13 +1953,13 @@ def simplifytwo(self,verbose=0):
       self = self.canonicalize()
       if (len(self.list) == 1):
          return self
-      print " ... identifying permutation symmetry among target indexes"
+      print(" ... identifying permutation symmetry among target indexes")
       originallength = len(self.list)
       # pick up a pair of operator sequences
       for nsequencea in range(len(self.list)):
          if (verbose):
             if ((nsequencea/10)*10 == nsequencea):
-               print "permutation-simplifying:",nsequencea,"/",len(self.list)
+               print("permutation-simplifying:",nsequencea,"/",len(self.list))
          sequencea = self.list[nsequencea]
          if (sequencea == "deleted"):
             continue
@@ -1985,8 +1981,8 @@ def simplifytwo(self,verbose=0):
       numberofdeleted = self.list.count("deleted")
       for dummy in range(numberofdeleted):
          self.list.remove("deleted")
-      print " ... %d terms have been consolidated" %(originallength - len(self.list))
-      print " ... number of terms = %d" %(len(self.list))
+      print(" ... %d terms have been consolidated" %(originallength - len(self.list)))
+      print(" ... number of terms = %d" %(len(self.list)))
       return self
 
    def simplifythree(self,verbose=0):
@@ -1996,22 +1992,22 @@ def simplifythree(self,verbose=0):
       elif (len(self.list) == 1):
          return self
       if (verbose):
-         print " ... aggressively consolidating terms"
+         print(" ... aggressively consolidating terms")
       done = 0
       iteration = 0
       originallength = len(self.list)
       while (not done):
          iteration = iteration + 1
          if (verbose):
-            print 'iteration ',iteration,' number of terms ',len(self.list)
+            print('iteration ',iteration,' number of terms ',len(self.list))
          beforesimplify = len(self.list)
          self = self.simplifythreesub(verbose)
          if (len(self.list) < beforesimplify):
             done = 0
          else:
             done = 1
-      print " ... %d terms have been consolidated" %(originallength - len(self.list))
-      print " ... number of terms = %d" %(len(self.list))
+      print(" ... %d terms have been consolidated" %(originallength - len(self.list)))
+      print(" ... number of terms = %d" %(len(self.list)))
       return self
 
    def simplifyfour(self,verbose=0):
@@ -2021,7 +2017,7 @@ def simplifyfour(self,verbose=0):
       elif (len(self.list) == 1):
          return self
       if (verbose):
-         print " ... aggressively identifying permutation symmetry among target indexes"
+         print(" ... aggressively identifying permutation symmetry among target indexes")
       originallength = len(self.list)
       # quick merge to reduce the number of terms
       done = 0
@@ -2046,9 +2042,9 @@ def simplifyfour(self,verbose=0):
          else:
             done = 1
       if (originallength - len(self.list) > 0):
-         print " ... ***** warning *****"
-         print " ... %d terms have been consolidated" %(originallength - len(self.list))
-         print " ... number of terms = %d" %(len(self.list))
+         print(" ... ***** warning *****")
+         print(" ... %d terms have been consolidated" %(originallength - len(self.list)))
+         print(" ... number of terms = %d" %(len(self.list)))
       return self
       
    def performfullcontraction(self):
@@ -2212,7 +2208,7 @@ def deletedisconnected(self,withrespectto=[]):
 
       newlength = len(result.list)
 
-      print " ... %d disconnected terms have been deleted" %(originallength - newlength)
+      print(" ... %d disconnected terms have been deleted" %(originallength - newlength))
 
       return result
 
@@ -2231,7 +2227,7 @@ def deleteunlinked(self):
 
       newlength = len(result.list)
 
-      print " ... %d unlinked terms have been deleted" %(originallength - newlength)
+      print(" ... %d unlinked terms have been deleted" %(originallength - newlength))
 
       return result
 
@@ -2268,6 +2264,6 @@ def deletezero(self):
       newlength = len(result.list)
 
       if (originallength != newlength):
-         print " !!! WARNING !!! %d computationally zero terms have been deleted" %(originallength - newlength)
+         print(" !!! WARNING !!! %d computationally zero terms have been deleted" %(originallength - newlength))
 
       return result
diff --git a/src/tce/splitfiles.py b/src/tce/splitfiles.py
index b7bae6d6473..66ebdb86606 100644
--- a/src/tce/splitfiles.py
+++ b/src/tce/splitfiles.py
@@ -1,31 +1,31 @@
 # Usage: python splitfiles.py < inputfile.F
 # (c) All rights reserved by Battelle & Pacific Northwest Nat'l Lab (2002)
 # $Id$
- 
-import string
-import copy
+
 import sys
 
 source = sys.stdin.readlines()
 
 if (not source):
-   print "Usage: python splitfiles.py < inputfile.F"
+    print("Usage: python splitfiles.py < inputfile.F")
 
 nfiles = 0
+filename = " "
+filecontent = " "
 for line in source:
-   if (string.find(line,"SUBROUTINE") != -1):
+   if (line.find("SUBROUTINE") != -1):
       if (nfiles):
-         file = open(filename+".F","w")
+         file = open(filename+".F", "w")
          for newline in filecontent:
             file.write(newline)
-      filename = string.split(line[string.find(line,"SUBROUTINE")+11:],"(")[0]
-      print filename+".o\\"
+      filename = line[line.find("SUBROUTINE")+11:].split("(", 99999)[0]
+      print(filename+".o\\")
       nfiles = nfiles + 1
       filecontent = [line]
    else:
       filecontent.append(line)
 # don't forget to dump the last subroutine
-file = open(filename+".F","w")
+file = open(filename+".F", "w")
 for newline in filecontent:
    file.write(newline)
-print "Number of files generated:",nfiles
+print("Number of files generated:", nfiles)
diff --git a/src/tce/tce.py b/src/tce/tce.py
index 824a62d842f..1bd862d5a66 100644
--- a/src/tce/tce.py
+++ b/src/tce/tce.py
@@ -142,8 +142,8 @@ def rationaltofractional(x):
       num1 = max(0,newnum1)
       num2 = min(den,newnum2+1)
       if (den > 1000):
-         print x
-         raise RuntimeError, "irrational number"
+         print(x)
+         raise RuntimeError("irrational number")
 
 def factorial(n):
    """Returns a factorial of an integer n"""
@@ -238,7 +238,7 @@ def arethesamepermutation(permutationa,permutationb):
    if (permutationb == []):
       for nindex in range(len(permutationa)/2):
          if (not permutationa[nindex].isidenticalto(permutationa[nindex+len(permutationa)/2])):
-            print permutationa[nindex].show(),permutationa[nindex+len(permutationa)/2].show()
+            print(permutationa[nindex].show(),permutationa[nindex+len(permutationa)/2].show())
             return 0
       return 1
    if (len(permutationa) != len(permutationb)):
@@ -307,7 +307,7 @@ def parityofpermutation(permutation):
             found = 0
       if (found):
          return onepermutation[0]
-   raise RuntimeError, "permutation not found"
+   raise RuntimeError("permutation not found")
 
 def arethesamelists(list1,list2):
    """Returns true if two lists of indexes are the same (permutation allowed)"""
@@ -341,7 +341,7 @@ def picknfromlist(n,list):
    return result
 
 def pick1fromlist(choices,list):
-   """Appends one additional non-overlapping choice of an integer from the list to the exisiting choices"""
+   """Appends one additional non-overlapping choice of an integer from the list to the existing choices"""
    newchoices = []
    for choice in choices:
       for i in list:
@@ -386,7 +386,7 @@ def printindexes(self):
    for index in self:
       show = string.join([show,index.show()])
    show = string.join([show,")"])
-   print show
+   print(show)
 
 def printpermutation(self):
    """Prints a permutation of indexes"""
@@ -399,7 +399,7 @@ def printpermutation(self):
       index = self[nindex]
       show = string.join([show,index.show()])
    show = string.join([show,")"])
-   print show
+   print(show)
 
 def expand(nestedlist):
    """Expands a nested list into a non-nested list"""
@@ -668,11 +668,11 @@ def tex(self,verbose=1):
          coefficient = self.coefficients[0]
          for n in range(len(self.coefficients)):
             if (abs(self.coefficients[n]) != abs(coefficient)):
-               raise RuntimeError, "unrealistic factor"
+               raise(RuntimeError, "unrealistic factor")
          if (abs(coefficient) < 1.0):
             fraction = abs(int(1.0/coefficient))
             if (1.0/float(fraction) != abs(coefficient)):
-               print " !!! WARNING !!! inaccurate arithmatic"
+               print(" !!! WARNING !!! inaccurate arithmetic")
             if (fraction == 1):
                frac = ""
             else:
@@ -718,7 +718,7 @@ def tex(self,verbose=1):
          if (abs(coefficient) < 1.0):
             fraction = abs(int(1.0/coefficient))
             if (1.0/float(fraction) != abs(coefficient)):
-               print " !!! WARNING !!! inaccurate arithmatic"
+               print(" !!! WARNING !!! inaccurate arithmetic")
             if (fraction == 1):
                frac = ""
             else:
@@ -773,6 +773,7 @@ def isthesameas(self,another):
                continue
             anotherpermutation = another.permutations[nanother]
             anothercoefficient = another.coefficients[nanother]
+            previousratio = 0
             if (arethesamepermutation(selfpermutation,anotherpermutation)):
                ratio = anothercoefficient/selfcoefficient
                if ((nself != 0) and (ratio != previousratio)):
@@ -871,6 +872,7 @@ def canonicalize(self,permutables):
    def product(self,another):
       """Returns a product of two permutation operators"""
       factorobjectiscreated = 0
+      product = 0
       for iself in range(len(self.permutations)):
          selfpermutation = self.permutations[iself]
          selfcoefficient = self.coefficients[iself]
@@ -891,7 +893,7 @@ def normalize(self):
       another = self.duplicate()
       nterms = len(another.coefficients)
       if (nterms == 0):
-         raise RuntimeError, "unable to normalize a factor"
+         raise(RuntimeError, "unable to normalize a factor")
       another.multiply(1.0/nterms)
       return another 
 
@@ -1927,7 +1929,7 @@ def findthebestbreakdown(self,excitation=[],verbose=0):
       ntensors = len(self.tensors)
       nbreakdowns = factorial(ntensors)
       breakdowns = permutation(ntensors)
-      print " ... there are %d ways of breaking down the sequence into elementary tensor contractions" % (nbreakdowns)
+      print(" ... there are %d ways of breaking down the sequence into elementary tensor contractions" % (nbreakdowns))
       if (ntensors == 1):
          ibest = 0
          minoperationcost = [0,0,0]
@@ -1989,7 +1991,7 @@ def findthebestbreakdown(self,excitation=[],verbose=0):
                      stringbreakdowna = stringbreakdowna + "("
                      stringbreakdownb = stringbreakdownb + ")*" + self.tensors[breakdowns[ibreakdown][itensor]-1].type \
                                       + repr(len(self.tensors[breakdowns[ibreakdown][itensor]-1].indexes)/2)
-               print " ... ", ibreakdown + 1, breakdowns[ibreakdown], stringbreakdowna + stringbreakdownb
+               print(" ... ", ibreakdown + 1, breakdowns[ibreakdown], stringbreakdowna + stringbreakdownb)
             # The triplets are the exponents of N, O, V
             maxoperationcost = [0,0,0]
             maxmemorycost = [0,0,0]
@@ -2045,9 +2047,9 @@ def findthebestbreakdown(self,excitation=[],verbose=0):
                         maxmemorycost = memorycost
             if (verbose):
                if (newdiscouraged):
-                  print " ...... this breakdown: ", maxoperationcost, maxmemorycost, aggoperationcost, aggmemorycost," (discouraged)"
+                  print(" ...... this breakdown: ", maxoperationcost, maxmemorycost, aggoperationcost, aggmemorycost," (discouraged)")
                else:
-                  print " ...... this breakdown: ", maxoperationcost, maxmemorycost, aggoperationcost, aggmemorycost
+                  print(" ...... this breakdown: ", maxoperationcost, maxmemorycost, aggoperationcost, aggmemorycost)
             if (maxoperationcost[0]+maxoperationcost[1]+maxoperationcost[2] < minoperationcost[0]+minoperationcost[1]+minoperationcost[2]):
                minoperationcost = maxoperationcost
                minmemorycost = maxmemorycost
@@ -2139,18 +2141,18 @@ def findthebestbreakdown(self,excitation=[],verbose=0):
                                                 ibest = ibreakdown
                                                 discouraged = newdiscouraged
             if (verbose):
-               print " ...... current best:   ", minoperationcost, minmemorycost, minaggoperationcost, minaggmemorycost
+               print(" ...... current best:   ", minoperationcost, minmemorycost, minaggoperationcost, minaggmemorycost)
 
-      print " ... the best breakdown is %s with operationcost=N%d O%d V%d, memorycost=N%d O%d V%d " % (breakdowns[ibest], \
-      minoperationcost[0], minoperationcost[1], minoperationcost[2], minmemorycost[0], minmemorycost[1], minmemorycost[2])
+      print(" ... the best breakdown is %s with operationcost=N%d O%d V%d, memorycost=N%d O%d V%d " % (breakdowns[ibest], \
+      minoperationcost[0], minoperationcost[1], minoperationcost[2], minmemorycost[0], minmemorycost[1], minmemorycost[2]))
 
       if ((len(breakdowns[ibest]) >= 3) and (self.tensors[breakdowns[ibest][0]-1].type in excitation) \
                                         and (self.tensors[breakdowns[ibest][1]-1].type in excitation)):
-         raise RuntimeError, "null contraction appeared"
+         raise(RuntimeError, "null contraction appeared")
 
       if ((len(breakdowns[ibest]) >= 3) and (self.tensors[breakdowns[ibest][0]-1].type not in excitation) \
                                         and (self.tensors[breakdowns[ibest][1]-1].type not in excitation)):
-         raise RuntimeError, "illegal contraction order has been selected"
+         raise(RuntimeError, "illegal contraction order has been selected")
 
       return breakdowns[ibest]
 
@@ -2331,10 +2333,10 @@ def breakdown(self,label=-1,excitation=[],verbose=0):
             factorproduct = factorproduct.canonicalize(sub)
          if (factorproduct.isthesameas(another.factor)):
             factorisbrokendown = 1
-            print " ... the suggested decomposition of the permutation operator is valid"
+            print(" ... the suggested decomposition of the permutation operator is valid")
          else:
             factorisbrokendown = 0
-            raise RuntimeError, "Cannot breakdown permutation operator"
+            raise(RuntimeError, "Cannot breakdown permutation operator")
 
          # breakdown of a multiple tensor contraction
          tensorone = another.tensors[order[0]-1]
@@ -2360,7 +2362,7 @@ def canonicalize(self,verbose=0):
       """ Canonicalizes the permutation operators"""
  
       if (verbose):
-         print " ... canonicalizing permutation operator expressions"
+         print(" ... canonicalizing permutation operator expressions")
       another = self.duplicate()
       for tensor in self.tensors:
          super = []
@@ -2495,16 +2497,16 @@ def symmetrize(self,verbose=0):
                   symmetrized = 1
                   factor = createasmallfactor(before,after,targetsuper+targetsub)
                   if (verbose):
-                     print factor.show()," will be multiplied"
+                     print(factor.show()," will be multiplied")
                   another.factor = factor.product(another.factor)
 
       if (symmetrized):
-         print " ... expression has been symmetrized"
+         print(" ... expression has been symmetrized")
       if (verbose):
          if (symmetrized):
-            print self.show()
-            print another.show()
-            print ""
+            print(self.show())
+            print(another.show())
+            print("")
 
       return another
 
@@ -2516,9 +2518,9 @@ def __init__(self):
  
    def __str__(self):
       """Prints the content"""
-      print ""
+      print("")
       for line in self.show():
-         print line
+         print(line)
       return ""
  
    def show(self,verbose=1):
@@ -2579,7 +2581,7 @@ def excitationtensortypes(self,de=0):
    def findthebestbreakdown(self,verbose=0):
       """Iteratively calls findthebestbreakdown() for all tensor contractions"""
       for tensorcontraction in self.list:
-         print tensorcontraction.show()
+         print(tensorcontraction.show())
          tensorcontraction.findthebestbreakdown(self.excitationtensortypes(),verbose)
 
    def breakdown(self,verbose=0):
@@ -2610,7 +2612,7 @@ def symmetrize(self,verbose=1):
       return self
 
    def pythongen(self,filename="NONAME"):
-      """Genrates a python code for debugging purposes"""
+      """Generates a python code for debugging purposes"""
 
       pythoncode = []
       newline = "# This is a Python program generated by Tensor Contraction Engine v.1.0"
@@ -2919,9 +2921,9 @@ def canonicalize(self,globaltargetindexes):
                   if (minimum.label > targetindex.label):
                      minimum = copy.deepcopy(targetindex)
          if (minimum == "empty"):
-            print self
+            print(self)
             printindexes(globaltargetindexes) 
-            raise RuntimeError, "unable to canonicalize"
+            raise(RuntimeError("unable to canonicalize"))
          indexesintheneworder.append(minimum)
 
       for nindex in range(len(self.tensors[0].indexes)):
@@ -2992,9 +2994,9 @@ def canonicalize(self,globaltargetindexes):
    def isthesameas(self,another,globaltargetindexes,verbose=0):
       """Returns a ratio when the two contractions are essentially the same (returns 0 otherwise)"""
       if (verbose):
-         print " ... comparing"
-         print self
-         print another
+         print(" ... comparing")
+         print(self)
+         print(another)
       self.canonicalize(globaltargetindexes)
       another.canonicalize(globaltargetindexes)
       if ((len(self.tensors) == 2) or (len(another.tensors) == 2)):
@@ -3153,9 +3155,9 @@ def isthesameas(self,another,globaltargetindexes,verbose=0):
                   anothercopy.summation.indexes[nindex] = copy.deepcopy(anothercopy.summation.indexes[mindex])
                   anothercopy.summation.indexes[mindex] = copy.deepcopy(swap)
       if (verbose):
-         print " ... after canonicalization and relabeling"
-         print selfcopy
-         print anothercopy
+         print(" ... after canonicalization and relabeling")
+         print(selfcopy)
+         print(anothercopy)
       for ntensor in range(len(selfcopy.tensors)):
          tensor = selfcopy.tensors[ntensor]
          for nindex in range(len(tensor.indexes)):
@@ -3171,7 +3173,7 @@ def isthesameas(self,another,globaltargetindexes,verbose=0):
          if (selfindex.label != anotherindex.label):
             return 0
       if (verbose):
-         print " ... essentially the same"
+         print(" ... essentially the same")
       return selfcopy.factor.isthesameas(anothercopy.factor)
 
    def fortran77(self,globaltargetindexes,types,subroutinename="NONAME"):
@@ -3180,8 +3182,8 @@ def fortran77(self,globaltargetindexes,types,subroutinename="NONAME"):
       verbose = 0
 
       if (verbose):
-         print self
-         print "globaltargetindexes"
+         print(self)
+         print("globaltargetindexes")
          printindexes(globaltargetindexes)
 
       if (len(self.tensors) == 3):
@@ -3259,13 +3261,13 @@ def fortran77(self,globaltargetindexes,types,subroutinename="NONAME"):
          else:
             sublocalzero.append(index)
       if (verbose):
-         print "Tensor 0 superglobal"
+         print("Tensor 0 superglobal")
          printindexes(superglobalzero)
-         print "Tensor 0 subglobal"
+         print("Tensor 0 subglobal")
          printindexes(subglobalzero)
-         print "Tensor 0 superlocal"
+         print("Tensor 0 superlocal")
          printindexes(superlocalzero)
-         print "Tensor 0 sublocal"
+         print("Tensor 0 sublocal")
          printindexes(sublocalzero)
 
       # Tensor 1
@@ -3304,17 +3306,17 @@ def fortran77(self,globaltargetindexes,types,subroutinename="NONAME"):
          else:
             sublocalone.append(index)
       if (verbose):
-         print "Tensor 1 superglobal"
+         print("Tensor 1 superglobal")
          printindexes(superglobalone)
-         print "Tensor 1 subglobal"
+         print("Tensor 1 subglobal")
          printindexes(subglobalone)
-         print "Tensor 1 superlocal"
+         print("Tensor 1 superlocal")
          printindexes(superlocalone)
-         print "Tensor 1 sublocal"
+         print("Tensor 1 sublocal")
          printindexes(sublocalone)
-         print "Tensor 1 supercommon"
+         print("Tensor 1 supercommon")
          printindexes(supercommonone)
-         print "Tensor 1 subcommon"
+         print("Tensor 1 subcommon")
          printindexes(subcommonone)
 
       # Tensor 2
@@ -3354,17 +3356,17 @@ def fortran77(self,globaltargetindexes,types,subroutinename="NONAME"):
             else:
                sublocaltwo.append(index)
          if (verbose):
-            print "Tensor 2 superglobal"
+            print("Tensor 2 superglobal")
             printindexes(superglobaltwo)
-            print "Tensor 2 subglobal"
+            print("Tensor 2 subglobal")
             printindexes(subglobaltwo)
-            print "Tensor 2 superlocal"
+            print("Tensor 2 superlocal")
             printindexes(superlocaltwo)
-            print "Tensor 2 sublocal"
+            print("Tensor 2 sublocal")
             printindexes(sublocaltwo)
-            print "Tensor 2 supercommon"
+            print("Tensor 2 supercommon")
             printindexes(supercommontwo)
-            print "Tensor 2 subcommon"
+            print("Tensor 2 subcommon")
             printindexes(subcommontwo)
       if (len(supercommonone) > len(subcommontwo)):
          supercommon = supercommonone
@@ -3977,7 +3979,7 @@ def fortran77(self,globaltargetindexes,types,subroutinename="NONAME"):
             elif (index.isparticle()):
                supercommonparticle.append(index)
             else:
-               raise RuntimeError, "a general summation index appeared"
+               raise(RuntimeError, "a general summation index appeared")
          subcommonhole = []
          subcommonparticle = []
          for index in subcommon:
@@ -3986,7 +3988,7 @@ def fortran77(self,globaltargetindexes,types,subroutinename="NONAME"):
             elif (index.isparticle()):
                subcommonparticle.append(index)
             else:
-               raise RuntimeError, "a general summation index appeared"
+               raise(RuntimeError, "a general summation index appeared")
          factorialforsuperhole = 0
          if (len(supercommonhole) > 1):
             factorialforsuperhole = 1
@@ -4236,7 +4238,7 @@ def fortran77(self,globaltargetindexes,types,subroutinename="NONAME"):
       ifblock = 0
 # DEEXCITATION EXTENSION FROM HERE ...
       if ((len(deexcitationfactor.permutations) > 1) and (len(self.factor.permutations) > 1)):
-         raise RuntimeError, "A logical error in code generator regarding deexcitation operator"
+         raise(RuntimeError, "A logical error in code generator regarding deexcitation operator")
       if (len(deexcitationfactor.permutations) > 1):
          deexcitationfactor.multiply(self.factor.coefficients[0])
          currentfactor = deexcitationfactor.duplicate()
@@ -4305,7 +4307,7 @@ def fortran77(self,globaltargetindexes,types,subroutinename="NONAME"):
             if (indexa.type != indexb.type):
                continue
             if (verbose):
-               print indexa, " .le. ",indexb
+               print(indexa, " .le. ",indexb)
             inequality = " .le. "
             if (newline):
                newline = string.join([newline," .and. (",indexa.show(),"b",inequality,indexb.show(),"b)"],"")
@@ -5597,9 +5599,9 @@ def isoperation(self):
  
    def __str__(self):
       """Prints the content"""
-      print ""
+      print("")
       for line in self.show():
-         print line
+         print(line)
       return ""
 
    def show(self,ntab=0,verbose=1):
@@ -5767,7 +5769,7 @@ def isfactorizablewith(self,another,reserved=[],verbose=0):
       # check if the two operator trees have valid contraction operations
       if (not (selfcopy.contraction.isoperation() and anothercopy.contraction.isoperation())):
          if (verbose):
-            print "not a valid contraction operation"
+            print("not a valid contraction operation")
          return 0
 
       # check if the output tensors have the identical form
@@ -5775,19 +5777,19 @@ def isfactorizablewith(self,another,reserved=[],verbose=0):
       nselfindex = len(selfcopy.contraction.tensors[0].indexes)
       if (nselfindex != len(anothercopy.contraction.tensors[0].indexes)):
          if (verbose):
-            print "output tensors imcompatible"
+            print("output tensors incompatible")
          return 0
       for nindex in range(nselfindex):
          if (not selfcopy.contraction.tensors[0].indexes[nindex].isidenticalto(anothercopy.contraction.tensors[0].indexes[nindex])):
             if (verbose):
-               print "output tensors imcompatible"
+               print("output tensors incompatible")
             return 0
 
       # check if the factors (permutation operators) are compatible
       ratio = selfcopy.contraction.factor.isthesameas(anothercopy.contraction.factor)
       if (ratio == 0):
          if (verbose):
-            print "factors incompatible"
+            print("factors incompatible")
          return 0
 
       # check if the summation indexes have the same number of holes and particles
@@ -5796,7 +5798,7 @@ def isfactorizablewith(self,another,reserved=[],verbose=0):
       nselfgeneral = 0
       if (not selfcopy.contraction.summation):
          if (verbose):
-            print "summations incompatible"
+            print("summations incompatible")
          return 0
       for index in selfcopy.contraction.summation.indexes:
          if (index.type == 'hole'):
@@ -5810,7 +5812,7 @@ def isfactorizablewith(self,another,reserved=[],verbose=0):
       nanothergeneral = 0
       if (not anothercopy.contraction.summation):
          if (verbose):
-            print "summations incompatible"
+            print("summations incompatible")
          return 0
       for index in anothercopy.contraction.summation.indexes:
          if (index.type == 'hole'):
@@ -5821,7 +5823,7 @@ def isfactorizablewith(self,another,reserved=[],verbose=0):
             nanothergeneral = nanothergeneral + 1
       if ((nselfhole != nanotherhole) or (nselfparticle != nanotherparticle) or (nselfgeneral != nanothergeneral)):
          if (verbose):
-            print "summations incompatible"
+            print("summations incompatible")
          return 0
 
       # find a common tensor
@@ -5923,7 +5925,7 @@ def isfactorizablewith(self,another,reserved=[],verbose=0):
 
       # no common tensor found
       if (verbose):
-         print "no common tensor"
+         print("no common tensor")
       return 0
 
    def factorize(self,reserved=[],verbose=0):
@@ -5944,16 +5946,16 @@ def factorize(self,reserved=[],verbose=0):
                   childc = copy.deepcopy(childa)
                   if (childa.isfactorizablewith(childb,reserved)):
                      if (verbose):
-                        print childc
-                        print " ... and"
-                        print childb
-                        print " ... have been consolidated into"
-                        print childa
-                        print ""
+                        print(childc)
+                        print(" ... and")
+                        print(childb)
+                        print(" ... have been consolidated into")
+                        print(childa)
+                        print("")
                      self.children[nchilda] = childa
                      deletelist.append(nchildb)
       if (deletelist):
-         print " ... %d terms have been consolidated" %(len(deletelist))
+         print(" ... %d terms have been consolidated" %(len(deletelist)))
          for nchildb in range(len(self.children)-1,-1,-1):
             if (nchildb in deletelist):
                del self.children[nchildb]
@@ -5965,26 +5967,26 @@ def fullyfactorize(self,verbose=0,iteration=0,generation=1,reserved=[],globaltar
       """Performs factorize() recursively until fully factorized"""
       if ((iteration == 0) and (generation == 1)):
          if (self.sisters):
-            raise RuntimeError, "factorize before reuseintermediate"
+            raise(RuntimeError, "factorize before reuseintermediate")
          reserved = []
          globaltargetindexes = []
          for targetindex in self.children[0].contraction.tensors[0].indexes:
             reserved.append(targetindex.label)
             globaltargetindexes.append(targetindex)
-         print " ... commencing full factorization"
-         print " ... initial contraction cost %d" %(self.operationcost())
-      print " ... tensor contraction tier %d" %(generation)
+         print(" ... commencing full factorization")
+         print(" ... initial contraction cost %d" %(self.operationcost()))
+      print(" ... tensor contraction tier %d" %(generation))
       self.canonicalize(globaltargetindexes)
       while (self.factorize(reserved,verbose)):
          self.canonicalize(globaltargetindexes)
          iteration = iteration + 1
-         print " ... iteration %d cost %d" %(iteration, self.operationcost())
+         print(" ... iteration %d cost %d" %(iteration, self.operationcost()))
       if (self.children):
          for child in self.children:
             child.fullyfactorize(verbose,0,generation+1,reserved,globaltargetindexes)
       if (generation == 1):
-         print " ... exiting full factorization"
-         print " ... final contraction cost %d" %(self.operationcost())
+         print(" ... exiting full factorization")
+         print(" ... final contraction cost %d" %(self.operationcost()))
       self.sortindexes()
       return self
 
@@ -6024,7 +6026,7 @@ def canonicalizea(self,globaltargetindexes):
    def reuseintermediates(self):
       """Eliminates redundant intermediates from the tree"""
 
-      print " ... commencing common subexpression elimination"
+      print(" ... commencing common subexpression elimination")
 
       if (self.children[0].contraction.isoperation()):
          globaltargetindexes = copy.deepcopy(self.children[0].contraction.tensors[0].indexes)
@@ -6032,14 +6034,14 @@ def reuseintermediates(self):
          return "The tree top must be an addition"
 
       intermediatesreused = self.collectuniqueintermediates()
-      print " ... %d new intermediates are created" % (len(intermediatesreused))
+      print(" ... %d new intermediates are created" % (len(intermediatesreused)))
 
       numberofreuse = self.renameintermediates(intermediatesreused,globaltargetindexes)
-      print " ... %d reusable intermediates are found" % (numberofreuse)
+      print(" ... %d reusable intermediates are found" % (numberofreuse))
 
       self.sisters = self.sisters + intermediatesreused
 
-      print " ... final contraction cost %d" % (self.operationcost())
+      print(" ... final contraction cost %d" % (self.operationcost()))
 
       # sort sisters
       for isister in range(len(self.sisters)):
@@ -6230,8 +6232,8 @@ def tensortypes(self,types=[[],[],[],[],[]]):
    def fortran77(self,filename="NONAME",excitation=[],deexcitation=[],intermediate=[],general=[]):
       """Suggests an implementation in Fortran77 for the whole operation tree"""
 
-      print " ... generating a Fortran77 code"
-      print " "
+      print(" ... generating a Fortran77 code")
+      print(" ")
       all = excitation+deexcitation+intermediate+general
       if (not all):
          types = self.tensortypes()
@@ -6239,28 +6241,28 @@ def fortran77(self,filename="NONAME",excitation=[],deexcitation=[],intermediate=
          types = [all,excitation,deexcitation,intermediate,general]
       for type in types[0]:
          if (type in types[1]):
-            print " '"+type+"' is an excitaion tensor"
+            print(" '"+type+"' is an excitaion tensor")
             if ((type == 'v') and (not all)):
-               print " !!! WARNING !!! unusual naming convention"
+               print(" !!! WARNING !!! unusual naming convention")
             if ((type == 'f') and (not all)):
-               print " !!! WARNING !!! unusual naming convention"
+               print(" !!! WARNING !!! unusual naming convention")
             if ((type == 'd') and (not all)):
-               print " !!! WARNING !!! unusual naming convention"
+               print(" !!! WARNING !!! unusual naming convention")
          elif (type in types[2]):
-            print " '"+type+"' is a de-excitaion tensor"
+            print(" '"+type+"' is a de-excitaion tensor")
             if ((type == 'v') and (not all)):
-               print " !!! WARNING !!! unusual naming convention"
+               print(" !!! WARNING !!! unusual naming convention")
             if ((type == 'f') and (not all)):
-               print " !!! WARNING !!! unusual naming convention"
+               print(" !!! WARNING !!! unusual naming convention")
             if ((type == 'd') and (not all)):
-               print " !!! WARNING !!! unusual naming convention"
+               print(" !!! WARNING !!! unusual naming convention")
          elif (type in types[3]):
-            print " '"+type+"' is an intermediate tensor"
+            print(" '"+type+"' is an intermediate tensor")
          elif (type in types[4]):
-            print " '"+type+"' is a general tensor"
+            print(" '"+type+"' is a general tensor")
          else:
-            raise RuntimeError, "unknown tensor type"
-      print " "
+            raise(RuntimeError, "unknown tensor type")
+      print(" ")
 
       newlistofcodes = ListofCodes()
 
@@ -6277,9 +6279,9 @@ def fortran77(self,filename="NONAME",excitation=[],deexcitation=[],intermediate=
       # target indexes
       if (selfcopy.children[0].contraction.isoperation()):
          globaltargetindexes = copy.deepcopy(selfcopy.children[0].contraction.tensors[0].indexes)
-         print "Target indices"
+         print("Target indices")
          printindexes(globaltargetindexes)
-         print " "
+         print(" ")
       else:
          return "The tree top must be an addition"
 
@@ -7008,7 +7010,7 @@ def utchema(self,subroutinename,globaltargetindexes,callees,relativistic=0):
       return newcode
 
    def pythongen(self,filename="NONAME"):
-      """Genrates a python code for debugging purposes"""
+      """Generates a python code for debugging purposes"""
 
       pythoncode = []
 
@@ -7137,13 +7139,13 @@ def pythongena(self,pointer=0):
       return pythoncode
 
    def fortran90(self,filename="NONAME",mode="nopermutation",excitation=[],deexcitation=[],intermediate=[],general=[]):
-      """Genrates a partial Fortran90 code for debugging purposes"""
+      """Generates a partial Fortran90 code for debugging purposes"""
       # Mode = "permutation"   : writes a code which takes index permutation into account
       # Mode = "nopermutation" : writes a code without index permutation considered
       # Mode = "analysis"      : stdouts a plan of implementation with index permutation
 
-      print " ... generating a Fortran90 code"
-      print " "
+      print(" ... generating a Fortran90 code")
+      print(" ")
       all = excitation+deexcitation+intermediate+general
       if (not all):
          types = self.tensortypes()
@@ -7151,28 +7153,28 @@ def fortran90(self,filename="NONAME",mode="nopermutation",excitation=[],deexcita
          types = [all,excitation,deexcitation,intermediate,general]
       for type in types[0]:
          if (type in types[1]):
-            print " '"+type+"' is an excitaion tensor"
+            print(" '"+type+"' is an excitaion tensor")
             if ((type == 'v') and (not all)):
-               raise RuntimeError, "unusual naming convention"
+               raise(RuntimeError, "unusual naming convention")
             if ((type == 'f') and (not all)):
-               raise RuntimeError, "unusual naming convention"
+               raise(RuntimeError, "unusual naming convention")
             if ((type == 'd') and (not all)):
-               raise RuntimeError, "unusual naming convention"
+               raise(RuntimeError, "unusual naming convention")
          elif (type in types[2]):
-            print " '"+type+"' is a de-excitaion tensor"
+            print(" '"+type+"' is a de-excitaion tensor")
             if ((type == 'v') and (not all)):
-               raise RuntimeError, "unusual naming convention"
+               raise(RuntimeError, "unusual naming convention")
             if ((type == 'f') and (not all)):
-               raise RuntimeError, "unusual naming convention"
+               raise(RuntimeError, "unusual naming convention")
             if ((type == 'd') and (not all)):
-               raise RuntimeError, "unusual naming convention"
+               raise(RuntimeError, "unusual naming convention")
          elif (type in types[3]):
-            print " '"+type+"' is an intermediate tensor"
+            print(" '"+type+"' is an intermediate tensor")
          elif (type in types[4]):
-            print " '"+type+"' is a general tensor"
+            print(" '"+type+"' is a general tensor")
          else:
-            raise RuntimeError, "unknown tensor type"
-      print " "
+            raise(RuntimeError, "unknown tensor type")
+      print(" ")
 
       f90code = Code("Fortran90",filename)
       newline = "IMPLICIT NONE"
@@ -7193,8 +7195,8 @@ def fortran90(self,filename="NONAME",mode="nopermutation",excitation=[],deexcita
          show = "Global target indexes: "
          for index in globaltargetindexes:
             show = string.join([show,index.show()])
-         print show
-         print ""
+         print(show)
+         print("")
  
       # loop over the tree
       f90code.statements.insert(f90code.pointer,selfcopy.fortran90a(globaltargetindexes,types,mode))
@@ -7343,7 +7345,7 @@ def fortran90a(self,globaltargetindexes,types,mode="nopermutation"):
                subcommon = subcommonone
             else:
                subcommon = supercommontwo
-# DEEXCITATION EXTENTION FROM HERE ...
+# DEEXCITATION EXTENSION FROM HERE ...
             superlocalparticleone  = []
             superlocalparticletwo  = []
             superlocalholeone  = []
@@ -7414,21 +7416,21 @@ def fortran90a(self,globaltargetindexes,types,mode="nopermutation"):
                elif (index.isparticle()):
                   supercommonparticle.append(index)
                else:
-                  raise RuntimeError, "a general common index appeared"
+                  raise(RuntimeError, "a general common index appeared")
             for index in subcommon:
                if (index.ishole()):
                   subcommonhole.append(index)
                elif (index.isparticle()):
                   subcommonparticle.append(index)
                else:
-                  raise RuntimeError, "a general common index appeared"
+                  raise(RuntimeError, "a general common index appeared")
 # ... TO HERE
 
             if (mode == "analysis"):
 
                # Zero scratch?
                if (zeroscratch):
-                  print child.contraction.tensors[0].show(),"will be zeroscratched"
+                  print(child.contraction.tensors[0].show(),"will be zeroscratched")
                   zeroscratch = 0
 
                # Structure of tensor 1
@@ -7496,7 +7498,7 @@ def fortran90a(self,globaltargetindexes,types,mode="nopermutation"):
                         show = string.join([show,"<"])
                      show = string.join([show,index.show()])
                   show = string.join([show,"]"])
-               print show
+               print(show)
 
                # Structure of tensor 2
                tensoroneexpanded = 0
@@ -7662,7 +7664,7 @@ def fortran90a(self,globaltargetindexes,types,mode="nopermutation"):
                            show = string.join([show,"<"])
                         show = string.join([show,index.show()])
                      show = string.join([show,"]"])
-               print show
+               print(show)
 
                # Structure of tensor 3
                if (len(child.contraction.tensors) > 2):
@@ -7829,7 +7831,7 @@ def fortran90a(self,globaltargetindexes,types,mode="nopermutation"):
                               show = string.join([show,"<"])
                            show = string.join([show,index.show()])
                         show = string.join([show,"]"])
-                  print show
+                  print(show)
 # DEEXCITATION EXTENSION FROM HERE ...
                   if (superlocalparticleone and superlocalparticletwo):
                      show = "["
@@ -7851,7 +7853,7 @@ def fortran90a(self,globaltargetindexes,types,mode="nopermutation"):
                            show = string.join([show,"<"])
                         show = string.join([show,index.show()])
                      show = string.join([show,"]"])
-                     print show
+                     print(show)
                   if (sublocalholeone and sublocalholetwo):
                      show = "["
                      for nindex in range(len(sublocalholeone)):
@@ -7872,7 +7874,7 @@ def fortran90a(self,globaltargetindexes,types,mode="nopermutation"):
                            show = string.join([show,"<"])
                         show = string.join([show,index.show()])
                      show = string.join([show,"]"])
-                     print show
+                     print(show)
                   if ((superlocalparticleone and superlocalparticletwo) or \
                       (sublocalholeone and sublocalholetwo)):
                      newfactor = Factor([1.0],[[]])
@@ -7880,7 +7882,7 @@ def fortran90a(self,globaltargetindexes,types,mode="nopermutation"):
                                                                   sublocalholeone,       sublocalholetwo, \
                                                                   superlocalparticlezero,sublocalholezero)
                      newfactor = newfactor.normalize()
-                     print newfactor
+                     print(newfactor)
 # ... TO HERE
 
                # Summation indexes
@@ -7923,7 +7925,7 @@ def fortran90a(self,globaltargetindexes,types,mode="nopermutation"):
                   factor = factorial(len(supercommonhole)) * factorial(len(supercommonparticle)) \
                          * factorial(len(subcommonhole)) * factorial(len(subcommonparticle))
                   show = string.join([show,"with a factor of",repr(factor)])
-               print show
+               print(show)
 
                # Target indexes
                show = "Target composite indexes:"
@@ -7991,9 +7993,9 @@ def fortran90a(self,globaltargetindexes,types,mode="nopermutation"):
                         show = string.join([show,"<"])
                      show = string.join([show,index.show()])
                   show = string.join([show,"]"])
-               print show
-               print child.contraction
-               print ""
+               print(show)
+               print(child.contraction)
+               print("")
 
             # zero scratch
             if ((zeroscratch) and (mode == "nopermutation")):
@@ -8653,7 +8655,7 @@ def fortran90a(self,globaltargetindexes,types,mode="nopermutation"):
                   elif (index.isparticle()):
                      supercommonparticle.append(index)
                   else:
-                     raise RuntimeError, "a general summation index appeared"
+                     raise(RuntimeError, "a general summation index appeared")
                if (len(supercommonhole) > 1):
                   newcode.insertif(supercommonhole,1)
                   factor = factor * factorial(len(supercommonhole))
@@ -8670,7 +8672,7 @@ def fortran90a(self,globaltargetindexes,types,mode="nopermutation"):
                   elif (index.isparticle()):
                      subcommonparticle.append(index)
                   else:
-                     raise RuntimeError, "a general summation index appeared"
+                     raise(RuntimeError, "a general summation index appeared")
                if (len(subcommonhole) > 1):
                   newcode.insertif(subcommonhole,1)
                   factor = factor * factorial(len(subcommonhole))
@@ -8715,7 +8717,7 @@ def fortran90a(self,globaltargetindexes,types,mode="nopermutation"):
                   newline = string.join([newdbl,"=",newdbl,"+"],"")
 # DEEXCITATION EXTENSION FROM HERE ...
                if ((len(deexcitationfactor.permutations) > 1) and (len(child.contraction.factor.permutations) > 1)):
-                  raise RuntimeError, "A logical error in code generator regarding deexcitation operator"
+                  raise(RuntimeError, "A logical error in code generator regarding deexcitation operator")
                if (len(deexcitationfactor.permutations) > 1):
                   deexcitationfactor.multiply(child.contraction.factor.coefficients[0])
                   currentfactor = deexcitationfactor.duplicate()
@@ -8794,9 +8796,9 @@ def __init__(self,language,name):
 
    def __str__(self):
       """Prints code"""
-      print ""
+      print("")
       for line in self.wrap():
-         print line
+         print(line)
       return ""
 
    def isnested(self):
@@ -8864,7 +8866,7 @@ def getamark(self,number):
                self.statements[nstatement] = statement[position+8:]
                return nstatement
 
-      raise ValueError, "Maker not found"
+      raise(ValueError, "Maker not found")
 
    def deleteamark(self,number):
       """Delete a marker"""
@@ -9214,7 +9216,7 @@ def add(self,towhat,what):
          if (not redundant):
             self.headers.append(what)
       else:
-         raise ValueError, "Unknown variable type"
+         raise(ValueError, "Unknown variable type")
 
    def insertdoloop(self,index):
       """Inserts a DO-ENDDO pair into a code"""
@@ -9255,7 +9257,7 @@ def insertif(self,list,holeisalwayslessthanparticle=0):
 #              return
 # ... TO HERE
             elif ((indexa.type == "particle") and (indexb.type == "hole")):
-               raise ValueError, "A particle, hole sequence in a tensor"
+               raise(ValueError, "A particle, hole sequence in a tensor")
          newline = string.join(["IF (",indexa.show(),">=",indexb.show(),") CYCLE"],"")
          self.statements.insert(self.pointer,newline)
          self.pointer = self.pointer + 1
@@ -9282,7 +9284,7 @@ def inserttileddoloops(self,list):
                if (previoustype == 'hole'):
                   newline = string.join(["DO ",newint," = ",previousint,",noab"],"")
                else:
-                  raise ValueError, "non-canonical expression found"
+                  raise(ValueError, "non-canonical expression found")
             if (index.type == 'particle'):
                if (previoustype == 'hole'):
                   newline = string.join(["DO ",newint," = noab+1,noab+nvab"],"")
@@ -9328,7 +9330,7 @@ def inserttiledifsymmetry(self,super,sub,irrep,relativistic=0):
 #        return
 # ... TO HERE
       if ((super and (not sub)) or ((not super) and sub)):
-         raise ValueError, "asymmetric IF encountered"
+         raise(ValueError, "asymmetric IF encountered")
 
       # spin symmetry
 # SYMMETRY EXTENSION FROM HERE ...
@@ -9419,7 +9421,7 @@ def inserttiledifpermutation(self,list,holeisalwayslessthanparticle=0):
 #              return
 # ... TO HERE
             elif ((indexa.type == "particle") and (indexb.type == "hole")):
-               raise ValueError, "A particle, hole sequence in a tensor"
+               raise(ValueError, "A particle, hole sequence in a tensor")
          if (self.language == "Fortran77"):
             newline = string.join(["IF (",indexa.show(),"b .le. ",indexb.show(),"b) THEN"],"")
          elif (self.language == "Fortran90"):
@@ -9468,7 +9470,7 @@ def reverse(self):
       self.statements = copy.deepcopy(newstatements)
 
    def removeredundantio(self):
-      """Removes unneccesary GATODRA-DRATOGA pairs"""
+      """Removes unnecessary GATODRA-DRATOGA pairs"""
 
       newstatements = []
       temporary = []
@@ -9532,9 +9534,9 @@ def show(self):
 
    def __str__(self):
       """Prints code"""
-      print ""
+      print("")
       for line in self.show():
-         print line
+         print(line)
       return ""
 
    def writetofile(self,filename):
diff --git a/src/tce/tce_energy.F b/src/tce/tce_energy.F
index 5e8b982b1d3..60366181627 100644
--- a/src/tce/tce_energy.F
+++ b/src/tce/tce_energy.F
@@ -159,6 +159,7 @@ logical function tce_energy(rtdb,excitedfragment)
       integer range_ov,range_occ
       integer nos,nvs,noas,nobs,nvas,nvbs,nactv,mov
       integer nacto,nrotv,nrot
+      integer ducc_model
       integer q_ele_a,q_ele_b,q_orb
       double precision xxx,xnorm1,xnorm2,xnorm
       double precision l1norm,ehfa,enrep_tce
@@ -167,7 +168,7 @@ logical function tce_energy(rtdb,excitedfragment)
       integer k_f2m,l_f2m,size_f2m
       integer k_v4m,l_v4m,size_v4m
       integer l_xrot,k_xrot
-      logical quantumc,spust
+      logical quantumc,spust, nonhf
       logical qrotation   !quantum rotation in active orbital space
 c
       logical pwtce
@@ -726,11 +727,22 @@ logical function tce_energy(rtdb,excitedfragment)
 !QuantumComputing
        if (.not.rtdb_get(rtdb,'tce:qducc',
      4  mt_log,1,qducc)) qducc=.false.
+            if (.not.rtdb_get(rtdb,'tce:nonhf',
+     4  mt_log,1,nonhf)) nonhf=.false.
 !QuantumComputing
        if(qducc) then 
        nactv=0
+       ducc_model = 0
         if (.not.rtdb_get(rtdb,'tce:nactv',mt_int,1,nactv)) then
          call errquit('tce_energy:nactv=0 while qducc=true',0,
+     2      RTDB_ERR)
+        end if
+        if(.not.rtdb_get(rtdb,'tce:ducc_model',mt_int,1,ducc_model))then
+         call errquit('tce_energy:ducc model not defined',0,
+     2      RTDB_ERR)
+        end if
+        if(ducc_model.gt.6)then
+         call errquit('tce_energy:ducc model not allowed',0,
      2      RTDB_ERR)
         end if
        end if ! if qducc
@@ -3216,7 +3228,7 @@ logical function tce_energy(rtdb,excitedfragment)
         if (.not.MA_PUSH_GET(mt_dbl,(nos+nvs)**4,'v',
      1      l_v,k_v))
      1      call errquit('v',202,MA_ERR)
-        if (.not.MA_PUSH_GET(mt_dbl,nos*(nos+nvs),'t1',
+        if (.not.MA_PUSH_GET(mt_dbl,(nos*nvs),'t1',
      1      l_t1,k_t1))
      1      call errquit('t1',203,MA_ERR)
         if (.not.MA_PUSH_GET(mt_dbl,(nos*nvs)**2,'t2',
@@ -3235,7 +3247,7 @@ logical function tce_energy(rtdb,excitedfragment)
      D        byte_mb(k_act2),byte_mb(k_prt2),
      D        dbl_mb(k_h),dbl_mb(k_horb),dbl_mb(k_v),
      D        dbl_mb(k_t1),dbl_mb(k_t2),
-     D        dbl_mb(k_ht),dbl_mb(k_vt))
+     D        dbl_mb(k_ht),dbl_mb(k_vt),ducc_model,nonhf)
               if (.not.ma_chop_stack(l_transf))
      1        call errquit('tce_energy: chopstack ducc',4,MA_ERR)
           endif ! qducc
@@ -3957,7 +3969,7 @@ logical function tce_energy(rtdb,excitedfragment)
         if (.not.MA_PUSH_GET(mt_dbl,(nos+nvs)**4,'v',
      1      l_v,k_v))
      1      call errquit('v',202,MA_ERR)
-        if (.not.MA_PUSH_GET(mt_dbl,nos*(nos+nvs),'t1',
+        if (.not.MA_PUSH_GET(mt_dbl,(nos*nvs),'t1',
      1      l_t1,k_t1))
      1      call errquit('t1',203,MA_ERR)
         if (.not.MA_PUSH_GET(mt_dbl,(nos*nvs)**2,'t2',
@@ -3977,7 +3989,7 @@ logical function tce_energy(rtdb,excitedfragment)
      D        byte_mb(k_act2),byte_mb(k_prt2),
      D        dbl_mb(k_h),dbl_mb(k_horb),dbl_mb(k_v),
      D        dbl_mb(k_t1),dbl_mb(k_t2),
-     D        dbl_mb(k_ht),dbl_mb(k_vt))
+     D        dbl_mb(k_ht),dbl_mb(k_vt),ducc_model,nonhf)
               if (.not.ma_chop_stack(l_transf))
      1        call errquit('tce_energy: chopstack ducc',4,MA_ERR)
           endif ! qducc
diff --git a/src/tce/tce_energy_fragment.F b/src/tce/tce_energy_fragment.F
index 94865861959..f80e02ed23c 100644
--- a/src/tce/tce_energy_fragment.F
+++ b/src/tce/tce_energy_fragment.F
@@ -343,7 +343,7 @@ logical function tce_energy_fragment(rtdb)
                       else
                       if(.not.rtdb_cput(rtdb,'sdmp2:task',1,'energy'))
      1                  call errquit('tce_energy_fragment',0, RTDB_ERR)
-                      if (.not.semi_dir_mp2(rtdb,.false.)) call errquit
+                      if (.not.semi_dir_mp2(rtdb)) call errquit
      1                  ('tce_energy_fragment: mp2',0,
      2                  UNKNOWN_ERR)
                       if (.not.rtdb_get(rtdb,'mp2:energy',mt_dbl,1,
diff --git a/src/tce/tce_eom_xdiagon.F b/src/tce/tce_eom_xdiagon.F
index a785228ef1b..6de15e64c78 100644
--- a/src/tce/tce_eom_xdiagon.F
+++ b/src/tce/tce_eom_xdiagon.F
@@ -796,8 +796,8 @@ subroutine form_correction(k_x1_offset,k_x2_offset,
 c
 c JACOBI
 c
-      call tce_jacobi_x1(x1(imicro),k_x1_offset,omega)
-      call tce_jacobi_x2(x2(imicro),k_x2_offset,omega)
+      call tce_jacobi_x1(x1(imicro),k_x1_offset)
+      call tce_jacobi_x2(x2(imicro),k_x2_offset)
 c
 c
 c
@@ -1377,7 +1377,7 @@ subroutine form_correction_act(k_x1_offset,k_x2_offset,
 c
 c JACOBI
 c
-      call tce_jacobi_x1(x1(imicro),k_x1_offset,omega)
+      call tce_jacobi_x1(x1(imicro),k_x1_offset)
       call tce_jacobi_x2a(x2(imicro),k_x2_offset,omega)
 c
 c
@@ -1970,9 +1970,9 @@ subroutine form_correction_mr(k_x1_offset,k_x2_offset,
 c JACOBI
 c
       call tce_jacobi_x1(x1((imicro-1)*nroots_reduced+iroot),
-     &     k_x1_offset,omega)
+     &     k_x1_offset)
       call tce_jacobi_x2(x2((imicro-1)*nroots_reduced+iroot),
-     &     k_x2_offset,omega)
+     &     k_x2_offset)
 c
 c
 c
@@ -2480,7 +2480,7 @@ subroutine form_correction_act_mr(k_x1_offset,k_x2_offset,
 c JACOBI
 c
       call tce_jacobi_x1(x1((imicro-1)*nroots_reduced+iroot),
-     &     k_x1_offset,omega)
+     &     k_x1_offset)
       call tce_jacobi_x2a(x2((imicro-1)*nroots_reduced+iroot),
      &     k_x2_offset,omega)
 c
diff --git a/src/tce/tce_init.F b/src/tce/tce_init.F
index 6156b5711a4..2ae2e838ffc 100644
--- a/src/tce/tce_init.F
+++ b/src/tce/tce_init.F
@@ -795,6 +795,7 @@ subroutine tce_init(rtdb)
 c_nmo_vector
       if (.not.movecs_read_header(movecs_out,title,basisname,
      1  scftype,nbf_verify,ipol_verify,nmo,2)) call errquit
+     1     ('tce_input: failed reading moves',0,DISK_ERR)
 cQtilesize 
          qtilesize=1 
          if (.not.rtdb_put(rtdb,'tce:tilesize',mt_int,1,qtilesize))
diff --git a/src/tools/GNUmakefile b/src/tools/GNUmakefile
index 3e495e274f0..9126b44443f 100644
--- a/src/tools/GNUmakefile
+++ b/src/tools/GNUmakefile
@@ -557,15 +557,29 @@ endif
 #detect clang
 GOTCLANG= $(shell $(CC) -dM -E - </dev/null 2> /dev/null |grep __clang__|head -1|cut -c19)
 GOTFREEBSD= $(shell uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
+ifeq ($(_FC),ifort)
+  USE_FPICF=1
+endif
+ifeq ($(_FC),ifx)
+  USE_FPICF=1
+endif
 ifdef USE_FPICF
   FFLAGS_FORGA += "-fPIC"
 endif
+ifdef USE_CRAYSHASTA
+  CFLAGS_FORGA += -D__CRAYXE
+endif
 ifeq ($(GOTCLANG),1)
   CFLAGS_FORGA += "-fPIC"
   ifeq ($(TARGET),MACX64)
     CFLAGS_FORGA +=-DMPICH_NO_ATTR_TYPE_TAGS
   endif
 endif
+ifeq ($(PE_ENV),CRAY)
+   CFLAGS_FORGA +=-O0 -g -L/opt/cray/pe/mpt/default/gni/mpich-cray/90/lib
+   FFLAGS_FORGA +=-O0 -g
+endif
+
 ifeq ($(GOTFREEBSD),1)
     UNSETFLAGS_FORGA = LDFLAGS=" " CPPFLAGS=" " LIBS=" "
 endif
@@ -597,7 +611,7 @@ ifdef USE_GAGITHUB
 	GET_TOOLS=./get-tools-github
   ifdef USE_GA_RELEASE
     ifndef GA_RELEASE_NO
-      GA_RELEASE_NO=5.8
+      GA_RELEASE_NO=5.8.1
     endif
     GA_DIR=ga-$(GA_RELEASE_NO)
   else
diff --git a/src/tools/get-tools-github b/src/tools/get-tools-github
index 0eac21c6d97..51607cfbee6 100755
--- a/src/tools/get-tools-github
+++ b/src/tools/get-tools-github
@@ -76,8 +76,8 @@ TOOLGIT=`which git`
 CONFIG=$NWCHEM_TOP/src/config/makefile.h
 if test "x$DEV_GA" != x
 then
-    GA_DIR=ga-5.8
-    GA_BRANCH=release/5.8
+    GA_DIR=ga-5.8.1
+    GA_BRANCH=hotfix/5.8.1
 fi
 if test "x$GA_BRANCH" = x 
 then
@@ -87,7 +87,7 @@ if test "x$USE_GA_RELEASE" != x
 then
     if test "x$GA_RELEASE_NO" = x
     then
-	GA_RELEASE_NO=5.8
+	GA_RELEASE_NO=5.8.1
     fi
     GA_DIR=ga-"$GA_RELEASE_NO"
     if [ ! -f ga-"$GA_RELEASE_NO".tar.gz ]; then
@@ -95,6 +95,8 @@ then
 	then
 	TAR_URL=https://github.com/GlobalArrays/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz
 #	 TAR_URL=https://github.com/edoapra/ga/releases/download/v"$GA_RELEASE_NO"/ga-"$GA_RELEASE_NO".tar.gz
+#	 TAR_URL=https://github.com/edoapra/ga/releases/download/v"$GA_RELEASE_NO"/ga-5.8.1.v3.tar.gz
+#         TAR_URL=https://github.com/GlobalArrays/ga/archive/refs/tags/v"$GA_RELEASE_NO".tar.gz
 	 #         https://github.com/edoapra/ga/releases/download/v5.7.2/ga-5.7.2.tar.gz
 	fi
 	echo "downloading" ga-"$GA_RELEASE_NO".tar.gz  "from" "$TAR_URL"
@@ -145,8 +147,8 @@ else
 	    GA_DIR=`echo $GA_DIR0 | sed -e 's/\//_/g'`
 	fi
     else
-	GA_DIR=ga-5.8
-	GA_BRANCH=release/5.8
+	GA_DIR=ga-5.8.1
+	GA_BRANCH=hotfix/5.8.1
     fi
 fi
 if test "x$GA_URL" != x
@@ -206,6 +208,7 @@ echo "GOTMINGW64" $GOTMINGW64
 ./msmpi_patch.sh $GA_DIR
 ./mingw64_patch.sh $GA_DIR
 fi
+#patch -p0 -s -N < ./scala1.patch
 if test -e $GA_DIR/configure
 then
         echo "configure present. no autogen.sh required"
diff --git a/src/tools/guess-mpidefs b/src/tools/guess-mpidefs
index 2e9dfb670e8..7007c971d4a 100755
--- a/src/tools/guess-mpidefs
+++ b/src/tools/guess-mpidefs
@@ -1,10 +1,10 @@
 #!/usr/bin/env bash
 # 
 declare -a LIST_MPIFWRAP
-LIST_MPIFWRAP=( 'mpif90' 'mpiifort' 'mpifc' 'mpixlf_r' 'mpixlf' 'mpif77' )
+LIST_MPIFWRAP=( 'mpif90' 'mpiifort' 'mpifc' 'mpixlf_r' 'mpixlf' 'mpif77' 'mpifrt')
 export LIST_MPIFWRAP
 declare -a LIST_MPICWRAP
-LIST_MPICWRAP=( 'mpicc' 'mpixlc_r' 'mpixlc' 'mpigcc' 'mpiicc' )
+LIST_MPICWRAP=( 'mpicc' 'mpixlc_r' 'mpixlc' 'mpigcc' 'mpiicc' 'mpifcc')
 export LIST_MPICWRAP
 function usage()
 {
diff --git a/src/tools/mingw64_patch.sh b/src/tools/mingw64_patch.sh
index 1d4313fd392..013559275c7 100755
--- a/src/tools/mingw64_patch.sh
+++ b/src/tools/mingw64_patch.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 rm -f win64_ma_nxtval.patch
 cat > win64_ma_nxtval.patch <<EOF
 --- $1/ma/ma.c.org	2020-02-28 11:39:16.000000000 -0800
diff --git a/src/tools/msmpi_patch.sh b/src/tools/msmpi_patch.sh
index 1676d57ec1f..1e7deeec87f 100755
--- a/src/tools/msmpi_patch.sh
+++ b/src/tools/msmpi_patch.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 rm -f comex_configure.patch
 cat > comex_configure.patch <<EOF
 --- $1/comex/configure.orig	2020-06-04 11:16:29.506196033 -0700
diff --git a/src/tools/nxtval.sh b/src/tools/nxtval.sh
index c0c003e66d5..7080dce5fff 100755
--- a/src/tools/nxtval.sh
+++ b/src/tools/nxtval.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 sed -e 's/NXTVAL_/NXTVAL_OFF_/' $1/tcgmsg/tcgmsg-mpi/sndrcv.h > $1/tcgmsg/tcgmsg-mpi/sndrcv.h.mod
 mv $1/tcgmsg/tcgmsg-mpi/sndrcv.h.mod  $1/tcgmsg/tcgmsg-mpi/sndrcv.h
 sed -e 's/NXTVAL_/NXTVAL_OFF_/' $1/tcgmsg/tcgmsg-mpi/srftoc.h > $1/tcgmsg/tcgmsg-mpi/srftoc.h.mod
diff --git a/src/tools/scala1.patch b/src/tools/scala1.patch
new file mode 100644
index 00000000000..da6bd03bfde
--- /dev/null
+++ b/src/tools/scala1.patch
@@ -0,0 +1,468 @@
+--- ga-5.8.1/global/src/scalapack.F.org	2021-09-17 11:36:45.000000000 -0700
++++ ga-5.8.1/global/src/scalapack.F	2021-10-13 18:27:57.508483689 -0700
+@@ -6,6 +6,7 @@
+ #else
+ #define INTGR4 integer*4
+ #endif
++#define DEBUG 1      
+ C     $Id: scalapack.F,v 1.11 2006/10/13 16:15:17 d3g293 Exp $
+ ****************************************************************************
+ * GA to/from ScaLAPACK (square block scattered decomposition) interface    * 
+@@ -98,6 +99,10 @@
+ c     determine optimal nprocs for eigensolvers based on matrix size n
+ c
+       maxproc=slgetmxproc(n,nnodes)
++      if(ga_nodeid().eq.0) then
++         write(6,*) ' using maxproc ',maxproc,' out of ',nnodes
++         call flush(6)
++      endif
+       call FindGrid(maxproc, nprow2, npcol2)
+ c
+ #if 0
+@@ -204,6 +209,10 @@
+       nnodes=ga_nnodes()
+ #endif
+       maxproc=slgetmxproc(n,nnodes)
++      if(ga_nodeid().eq.0) then
++         write(6,*) ' using maxproc ',maxproc,' out of ',nnodes
++         call flush(6)
++      endif
+ #if 0
+       call sl_init(icontxt, nprow, npcol)
+ #else
+@@ -230,10 +239,13 @@
+       INTGR4 nmax,nprocs,twoi
+       double precision nprocs0
+       double precision otto
+-      parameter(nmax=19,fact=((7108d0*7108d0)/1024d0),otto=8d0)
+-cnew      parameter(nmax=11,fact=((7108d0*7108d0)/512d0),otto=8d0)
++cold      parameter(nmax=19,fact=((7108d0*7108d0)/1024d0),otto=8d0)
++c0      parameter(nmax=11,fact=((7108d0*7108d0)/512d0),otto=8d0)
++      parameter(nmax=11,fact=((7108d0*7108d0)/256d0),otto=8d0)
++c2      parameter(nmax=11,fact=((7108d0*7108d0)/512d0),otto=8d0)
+ c     lower bound of 8 procs
+       nprocs0=max((n*n)/fact,otto)
++#if 1      
+ c
+ c     try to get powers of two
+ c
+@@ -241,7 +253,11 @@
+          if(nint(nprocs0/(2d0**i)).ge.1) goto 1
+       enddo
+       i=4
+-1     twoi=2**i
++ 1    twoi=2**i
++#else
++c     make it a submultiple of nnodes
++      twoi=nnodes/ceiling(dble(nnodes)/dble(nprocs0))
++#endif      
+       slgetmxproc=min(nnodes,twoi)
+       return
+       end
+@@ -2052,6 +2068,7 @@
+       logical use_direct
+ 
+       external pdlamch
++      
+       integer i,j
+ 
+ c     
+@@ -2068,7 +2085,8 @@
+       me     = ga_nodeid()
+ c     
+ c***  check GA info for input arrays
+-c     
++c
++
+       call ga_check_handle(g_a, 'ga_pdsyev: a')
+       call ga_check_handle(g_b, 'ga_pdsyev: b')
+ c     
+@@ -2271,6 +2289,7 @@
+       else
+         call SLexit2
+       endif
++
+       return
+       end
+ c******************************************************************
+@@ -2556,7 +2575,7 @@
+        end if ! oactive
+ 
+          if(.not.ga_allocate(g_b)) 
+-     E        call ga_error(' solve_evp_real: ga_allocate failed',0)
++     E        call ga_error(' ga_pdsyevx: ga_allocate failed',0)
+          call ga_zero(g_b)
+ 
+        if (oactive) then
+@@ -3030,7 +3049,7 @@
+       INTGR4 liwork4,lcwork4
+ c
+       INTGR4 nn,nq, np,trilwmin,iarow,iacol
+-      INTGR4 n
++      INTGR4 n,n1
+       INTGR4 info,one4,zero4,two4
+       parameter(zero4=0,one4=1,two4=2)
+       integer info8,dblsize
+@@ -3045,6 +3064,10 @@
+       logical use_direct
+ 
+       external pdlamch,iceil,indxg2p
++#ifdef DEBUG      
++      external MPI_Wtime
++      double precision MPI_Wtime,t0,t1
++#endif      
+ c     
+ c     processor dependent; machine dependent
+ c     
+@@ -3060,6 +3083,11 @@
+ c     
+ c***  check GA info for input arrays
+ c     
++#ifdef DEBUG      
++      if(ga_nodeid().eq.0) then
++         t0=MPI_Wtime()
++      endif
++#endif
+       call ga_check_handle(g_a, 'ga_pdsyevd: a')
+       call ga_check_handle(g_b, 'ga_pdsyevd: b')
+ c     
+@@ -3242,11 +3270,28 @@
+ c     
+ c     
+       lcwork4=lcwork
++#ifdef DEBUG
++      if(ga_nodeid().eq.0) then
++         t1=MPI_Wtime()
++         write(6,123) '1 pdsyevd in ',t1-t0,' s'
++ 123     format(a,f10.2,a)
++         t0=t1
++         call flush(6)
++      endif
++#endif      
+       call pdsyevd(jobz, uplo,
+      1     n, dbl_mb(adrA), one4, one4, descA,
+      1     eval, dbl_mb(adrB), one4, one4, 
+      2     descB, dbl_mb(adrcwork), lcwork4,
+      2     int_mb(adriwork), liwork4, info)
++#ifdef DEBUG
++      if(ga_nodeid().eq.0) then
++         t1=MPI_Wtime()
++         write(6,123) '2 pdsyevd in ',t1-t0,' s'
++         t0=t1
++         call flush(6)
++      endif
++#endif      
+ c     
+       if ( info .ne. 0 ) then
+          if ( info .gt. 0 ) then
+@@ -3295,6 +3340,14 @@
+          dblsize=ma_sizeof(MT_DBL,1,MT_BYTE)*dima1
+          call ga_brdcst(1688,eval,dblsize,0)
+       endif
++#ifdef DEBUG
++      if(ga_nodeid().eq.0) then
++         t1=MPI_Wtime()
++         write(6,123) '3 pdsyevd in ',t1-t0,' s'
++         t0=t1
++         call flush(6)
++      endif
++#endif      
+       return
+       end
+ #if HAVE_PDSYEVR
+@@ -3360,6 +3413,10 @@
+       double precision pdlamch,dumm
+       INTGR4 dumm2
+       external pdlamch
++#ifdef DEBUG      
++      external MPI_Wtime
++      double precision MPI_Wtime,t0,t1
++#endif      
+       INTGR4 iceil
+ c     
+ c     processor dependent; machine dependent
+@@ -3394,7 +3451,11 @@
+      %     'ga_pdsyevr: size matrix B and B differ ',0)
+       
+       if(mout.le.0.or.mout.gt.n) mout=n
+-
++#ifdef DEBUG      
++      if(ga_nodeid().eq.0) then
++         t0=MPI_Wtime()
++      endif
++#endif
+ c     
+ c     
+ c***  initialize SL interface
+@@ -3412,9 +3473,13 @@
+ c     
+       mpA = numroc(dimA1, nb, myrow2, zero4, nprow2)
+       nqA = numroc(dimA2, nb, mycol2, zero4, npcol2)
++      mpa=max(one4,mpa)
++      nqa=max(one4,nqa)
+ c     
+       mpB = numroc(dimB1, nb, myrow2, zero4, nprow2)
+       nqB = numroc(dimB2, nb, mycol2, zero4, npcol2) 
++      mpb=max(one4,mpb)
++      nqb=max(one4,nqb)
+ c     
+ c     
+       lda = max(one4,mpA)
+@@ -3439,18 +3504,23 @@
+          
+          call ga_to_SL2(g_a, dimA1, dimA2, nb, nb,
+      $        dbl_mb(adrA), lda, mpA, nqA)
+-         endif
++      else
++         mpb=1
++         nqb=1
++      endif                     ! oactive
+          if(g_a.eq.g_b) then
+             if(.not.ga_deallocate(g_b))
+      E           call ga_error(' ga_pdsyevr: ga_deallocate failed',0)
+          endif
+          call ga_sync()
+-         if(oactive) then
++!         if(oactive) then
+ c     
+          elemB= mpB*nqB
+-c     
++c
++         status=.true.
+          if(elemB.ne.0)status =
+      $        ma_push_get(MT_DBL,elemB,'b',hb,adrb)
++         write(0,*) iam,' elemb status ',mpb,nqb,status
+          if(.not.status) 
+      &        call ga_error('ga_pdsyevr: mem alloc failed B ', -1)
+ c     
+@@ -3517,16 +3587,38 @@
+ c     
+          liwork4=liwork
+          lcwork4=lcwork
+-
++#ifdef DEBUG
++      if(ga_nodeid().eq.0) then
++         t1=MPI_Wtime()
++         write(6,123) '1 pdsyevr in ',t1-t0,' s'
++ 123     format(a,f10.2,a)
++         t0=t1
++         call flush(6)
++      endif
++#endif      
+          call pdsyevr(jobz, range, uplo,
+      1        n, dbl_mb(adrA), one4, one4, descA,vl, 
+      2        vu, il, iu, m, nz, eval,  dbl_mb(adrB), one4, 
+      3        one4, descB, dbl_mb(adrcwork), lcwork4,
+      3        int_mb(adriwork), liwork4, info)
+-c     
++#ifdef DEBUG
++         if(ga_nodeid().eq.0) then
++         t1=MPI_Wtime()
++         write(6,123) '2 pdsyevr in ',t1-t0,' s'
++         t0=t1
++         call flush(6)
++      endif
++#endif      
++c
++      if(mout.ne.m) then
++         if(iam.eq.0) 
++     W        write(6,*) ' eval  search failed: got',m,
++     W        ' instead of ',m
++         info=-999
++      endif
+          mout=m
+          if(iam.eq.0.and.mout.ne.n) 
+-     W        write(0,*) ' computed eval ',mout,' out of ',
++     W        write(6,*) ' computed eval ',mout,' out of ',
+      A        dima1
+ 
+ 
+@@ -3546,8 +3638,7 @@
+ c***  copy solution matrix back to g_b
+ c     
+          mout4=mout
+-       endif ! oactive
+-
++!       endif ! oactive
+          if(.not.ga_allocate(g_b)) 
+      E        call ga_error(' ga_pdsyevr: ga_allocate failed',0)
+          call ga_zero(g_b)
+@@ -3574,7 +3665,14 @@
+          dblsize=ma_sizeof(MT_DBL,1,MT_BYTE)*dima1
+          call ga_brdcst(1688,eval,dblsize,0)
+       endif
+-      
++#ifdef DEBUG
++      if(ga_nodeid().eq.0) then
++         t1=MPI_Wtime()
++         write(6,123) '3 pdsyevr in ',t1-t0,' s'
++         t0=t1
++         call flush(6)
++      endif
++#endif      
+       return
+       end
+ #endif
+@@ -3662,6 +3760,12 @@
+       parameter(one4=1,zero4=0,two4=4,four4=4)
+       integer info8,dblsize
+       integer*4 n4
++#ifdef DEBUG
++      double precision t0,t1
++      if(ga_nodeid().eq.0) then
++         t0=MPI_Wtime()
++      endif
++#endif      
+ c     
+ c     processor dependent; machine dependent
+ c     
+@@ -3704,6 +3808,12 @@
+ c     
+       call SLinit2(n)
+       oactive=iam.lt.maxproc
++      mpA = numroc(dimA1, nb, myrow2, zero4, nprow2)
++      nqA = numroc(dimA2, nb, mycol2, zero4, npcol2)
++      maxproc=0
++      if(mpa*nqa.gt.0) maxproc=1
++      call ga_igop(432,maxproc,1, '+')
++      oactive=iam.lt.maxproc
+       if(g_a.ne.g_b) then
+          if(.not.ga_deallocate(g_b))
+      E        call ga_error(' ga_evp_real: ga_deallocate failed',0)
+@@ -3729,9 +3839,13 @@
+ c     
+       mpA = numroc(dimA1, nb, myrow2, zero4, nprow2)
+       nqA = numroc(dimA2, nb, mycol2, zero4, npcol2)
++      mpa=max(one4,mpa)
++      nqa=max(one4,nqa)
+ c     
+       mpB = numroc(dimB1, nb, myrow2, zero4, nprow2)
+       nqB = numroc(dimB2, nb, mycol2, zero4, npcol2) 
++      mpb=max(one4,mpb)
++      nqb=max(one4,nqb)
+ c     
+ c     
+       lda = max(one4,mpA)
+@@ -3764,19 +3878,22 @@
+      &        call ga_error('ga_evp_real: mem alloc failed A ', 
+      S        stat_alloc)
+ c     
+-         elemB= mpB*nqB
+-c         elemb=max(mpb,nqb)**2
++         elemb= mpb*nqb
+ c     
+-         if(elemB.ne.0)
++         if(elemB.ne.0) then
+ #ifdef USE_ALLOCATE
+-     $        allocate(b(mpb,nqb),STAT = stat_alloc)
+-         status=stat_alloc.eq.0
++            allocate(b(mpb,nqb),STAT = stat_alloc)
++            status=stat_alloc.eq.0
+ #else
+-     $        status =
+-     $        ma_push_get(MT_DBL,elemB,'b',hb,adrb)
++            status =
++     $        ma_push_get(MT_DBL,elemb,'b',hb,adrb)
+ #endif
+-         if(.not.status) 
+-     &        call ga_error('ga_evp_real: mem alloc failed B ', -1)
++         endif
++         if(.not.status) then
++            write(6,*) ' B alloc failed for mpb,nqb ',mpb,nqb,elemb
++            call ga_error('ga_evp_real: mem alloc failed B ',
++     S           stat_alloc)
++         endif
+ c     
+ c     
+          n4=n8
+@@ -3792,7 +3909,7 @@
+      $        dbl_mb(adrA), 
+ #endif
+      A        lda, mpA, nqA)
+-         endif
++         endif !end of oactive
+          if(g_a.eq.g_b) then
+             if(.not.ga_deallocate(g_b))
+      E           call ga_error(' ga_evp_real: ga_deallocate failed',0)
+@@ -3868,8 +3985,15 @@
+            if(elpa_err.ne.0) call ga_error(
+      A     'ga-evp_real: get_elpa_row_col failed ',elpa_err)
+ #endif
+-
+- 
++#ifdef DEBUG
++           if(ga_nodeid().eq.0) then
++              t1=MPI_Wtime()
++              write(6,123) '1 evp_real in ',t1-t0,' s'
++ 123     format(a,f10.2,a)
++              t0=t1
++              call flush(6)
++           endif
++#endif 
+ #if HAVE_ELPA_2017
+ #if USE_ALLOCATE
+          call e%eigenvectors(a, ev, b, elpa_err)
+@@ -3899,7 +4023,14 @@
+ #endif
+ #endif
+      E   call ga_error(' solve_evp_real failed',0)
+-
++#ifdef DEBUG
++         if(ga_nodeid().eq.0) then
++            t1=MPI_Wtime()
++            write(6,123) '2 evp_real in ',t1-t0,' s'
++            t0=t1
++            call flush(6)
++         endif
++#endif
+          if(iam.eq.0.and.mout4.ne.n) 
+      W        write(6,*) ' computed eval ',mout,' out of ',
+      A        dima1
+@@ -3931,13 +4062,17 @@
+ c     
+ c***  deallocate work/SL arrays
+ c     
+-         if ( elemB .ne. 0 ) 
++         if ( elemB .ne. 0 )  then
+ #ifdef USE_ALLOCATE
+-     $        deallocate(b,STAT = stat_alloc)
+-         status=stat_alloc.eq.0
++            deallocate(b,STAT = stat_alloc)
++            status=stat_alloc.eq.0
+ #else
+-     $      status = ma_pop_stack(hb)
++         status = ma_pop_stack(hb)
+ #endif
++         endif
++         if(.not.status) 
++     D        call ga_error('ga_evp_real: dealloc failed B ',
++     D          stat_alloc)
+ 
+          if ( elemA .ne. 0 ) then
+ #ifdef USE_ALLOCATE
+@@ -3949,6 +4084,9 @@
+              status = ma_pop_stack(ha)
+ #endif
+           endif
++          if(.not.status) 
++     D         call ga_error('ga_evp_real: dealloc failed A ',
++     D         stat_alloc)
+ #if HAVE_ELPA_2017
+        call elpa_deallocate(e,elpa_err)
+        if(elpa_err.ne.0) call ga_error(
+@@ -3968,7 +4106,14 @@
+          dblsize=ma_sizeof(MT_DBL,1,MT_BYTE)*dima1
+          call ga_brdcst(1688,eval,dblsize,0)
+       endif
+-      
++#ifdef DEBUG
++      if(ga_nodeid().eq.0) then
++         t1=MPI_Wtime()
++         write(6,123) '3 evp_real in ',t1-t0,' s'
++         t0=t1
++         call flush(6)
++      endif
++#endif      
+       return
+       end
+ #if HAVE_ELPA_2017
diff --git a/src/util/GNUmakefile b/src/util/GNUmakefile
index 652c011845e..b137cdcf814 100644
--- a/src/util/GNUmakefile
+++ b/src/util/GNUmakefile
@@ -160,6 +160,14 @@ endif
 ifeq ($(shell echo $(BLASOPT) |awk '/Accelerate/ {print "Y"; exit}'),Y)
   EXTRA_OBJ += veclib_threads.o
 endif
+_PDSYEVR = $(shell [ -e ${NWCHEM_TOP}/src/tools/install/lib/libga.a ] &&  nm ${NWCHEM_TOP}/src/tools/install/lib/libga.a|egrep T |egrep  ga_pdsyevr |awk '/ga_pdsyevr/ {print "Y"}')
+ifeq ($(_PDSYEVR),Y) 
+ LIB_DEFINES += -DUSE_PDSYEVR
+endif
+_USE_ELPA = $(shell ${GA_PATH}/bin/ga-config  --use_elpa| awk ' /1/ {print "Y"}')
+ifeq ($(_USE_ELPA),Y)
+ LIB_DEFINES += -DUSE_ELPA
+endif
 
        BLAS = dfill.o ifill.o  mabyte_fill.o zfill.o
 
@@ -224,7 +232,7 @@ endif
               util_intrsc2008.o util_fadvise.o  util_scalapack_info.o\
               ga_conjg.o nwmolden.o ao_1prdm_read.o ao_1prdm_write.o\
               util_strips.o util_poltensor.o  util_mygop.o util_isnan.o \
-              util_blasthreads.o \
+              util_blasthreads.o util_gpu_affinity.o util_scalapack.o \
               $(EXTRA_OBJ)
 ifndef USE_MLIB
               OBJ_OPTIMIZE += icopy.o dsum.o dgefa.o zsum.o
@@ -306,6 +314,10 @@ ifdef TCE_HIP
   OBJ += util_cuda_support.o
 endif
 
+ifdef USE_OPENACC_TRPDRV
+  FOPTIONS += -cuda -DUSE_CUDA_AFFINITY
+endif
+
 ifdef USE_FORTRAN2003
   LIB_DEFINES += -DUSE_FORTRAN2003
 endif
diff --git a/src/util/errquit.F b/src/util/errquit.F
index 3fd9df97733..48cfdfac928 100644
--- a/src/util/errquit.F
+++ b/src/util/errquit.F
@@ -135,7 +135,7 @@ subroutine errquit(string, icode, errcode)
 c
       write(LuOut,1) 
       write(LuOut,*) 'For more information see the NWChem manual at ',
-     &     'https://github.com/nwchemgit/nwchem/wiki'
+     &     'https://nwchemgit.github.io'
       write(LuOut,3)
       write(LuOut,*) 'For further details see manual section: ',
      &     man_sec
diff --git a/src/util/md5/md5.txt b/src/util/md5/md5.txt
index f1f320d028e..8d558999728 100644
--- a/src/util/md5/md5.txt
+++ b/src/util/md5/md5.txt
@@ -376,7 +376,7 @@ APPENDIX A - Reference Implementation
    if the symbol MD is defined on the C compiler command line as 2 or 4.
 
    The implementation is portable and should work on many different
-   plaforms. However, it is not difficult to optimize the implementation
+   platforms. However, it is not difficult to optimize the implementation
    on particular platforms, an exercise left to the reader. For example,
    on "little-endian" platforms where the lowest-addressed byte in a 32-
    bit word is the least significant and there are no alignment
diff --git a/src/util/nwmolden.F b/src/util/nwmolden.F
index b05fe9f921d..5ce635dc9ff 100644
--- a/src/util/nwmolden.F
+++ b/src/util/nwmolden.F
@@ -733,12 +733,12 @@ logical function nwmolden_movecs(rw,basis,nbf,nmo,
  100       format('Sym= ', a/
      1            'Ene= ', E22.14/
      2            'Spin= ', a/
-     3            'Occup= ', f18.10)
+     3            'Occup= ', f22.14)
  1000       format(a, a/
      1            a, E22.14/
      2            a, a/
-     3            a, f18.10)
- 200          format(i6,f18.12)
+     3            a, f22.14)
+ 200          format(i6,f22.16)
       return
       end
 !
diff --git a/src/util/shortsrc b/src/util/shortsrc
index 8f02dbd5c43..a0450494c83 100755
--- a/src/util/shortsrc
+++ b/src/util/shortsrc
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 mv util_version.F bigv.F
 cat > util_version.F<<EOF 
       subroutine util_version()
diff --git a/src/util/util_blasthreads.F b/src/util/util_blasthreads.F
index 22a4598680f..28a5435b166 100644
--- a/src/util/util_blasthreads.F
+++ b/src/util/util_blasthreads.F
@@ -4,6 +4,8 @@ subroutine util_blas_set_num_threads(nt)
       integer  nt ! [in]
 #if defined(OPENBLAS)
       call openblas_set_num_threads(nt)
+#elif defined(CRAYBLAS)
+      call crayblas_set_num_threads(nt)
 #elif defined(MKL)
       call mkl_set_num_threads(nt)
 #elif defined(BLIS)
@@ -12,7 +14,11 @@ subroutine util_blas_set_num_threads(nt)
       call flexiblas_set_num_threads(nt)
 #elif defined(ACCELERATE)
       call veclib_set_num_threads(nt)
-#elif defined(INTERNALBLAS)
+#elif defined(ARMPL)
+      call armpl_set_num_threads(nt)
+#elif defined(BLAS_OPENMP)
+      call omp_set_num_threads(nt)
+#elif defined(BLAS_NOTHREADS)
 c do nothing      
 #else
       call errquit(' util_blas not ready ',0,0)
@@ -26,8 +32,12 @@ subroutine util_blas_get_num_threads(nt)
       external openblas_get_num_threads
       integer openblas_get_num_threads
       nt=openblas_get_num_threads()
+#elif defined(CRAYBLAS)
+      external crayblas_get_max_threads
+      integer crayblas_get_max_threads
+      nt=crayblas_get_max_threads()
 #elif defined(MKL) 
-      external mkl_get_num_threads
+      external mkl_get_max_threads
       integer mkl_get_max_threads
       nt=mkl_get_max_threads()
 #elif defined(BLIS)
@@ -49,12 +59,36 @@ end function bli_thread_get_num_threads
       external veclib_get_num_threads
       integer veclib_get_num_threads
       nt=veclib_get_num_threads()
-#elif defined(INTERNALBLAS)
+#elif defined(ARMPL)
+      external armpl_get_num_threads
+      integer armpl_get_num_threads
+      nt=armpl_get_num_threads()
+#elif defined(BLAS_OPENMP)
+      integer omp_get_max_threads
+      external omp_get_max_threads
+      nt=omp_get_max_threads()
+#elif defined(BLAS_NOTHREADS)
       nt=1
 #else
       call errquit(' util_blas not ready ',0,0)
 #endif
       return
       end
-      
-      
+      subroutine util_setthreads_fromenv()
+      implicit none
+c
+      integer nt
+      character(64) env_string
+      integer stat
+      nt = -1
+c
+      call util_getenv('NWC_NUM_THREADS', env_string)
+      if ((len(env_string).ne.0).or.(env_string.ne.' ')) then
+        read (env_string,*,iostat=stat) nt
+      endif
+      if (stat.ne.0) nt = 1
+      if (nt.lt.1) nt = 1
+      write(6,*) ' NWC_NUM_THREADS is ',nt
+      call util_blas_set_num_threads(nt)
+      return
+      end
diff --git a/src/util/util_erf.F b/src/util/util_erf.F
index 19c8864ba11..52a6747fcb8 100644
--- a/src/util/util_erf.F
+++ b/src/util/util_erf.F
@@ -27,6 +27,7 @@ double precision function erfc(x)
 
       real*8 function util_erf(x) 
       implicit none
+#if NO_ERF
       real*8 x
 *     **** local variables ****
       real*8 f
@@ -39,11 +40,17 @@ real*8 function util_erf(x)
         f = +gammp(0.5d0,x**2)
       ENDIF
       util_erf = f
+#else
+      double precision x
+      double precision derf
+      util_erf=derf(x)
+#endif
       return
       end 
 
       real*8 function util_erfc(x) 
       implicit none
+#ifdef NO_ERF
       real*8 x
 *     **** local variables ****
       real*8 f
@@ -56,6 +63,11 @@ real*8 function util_erfc(x)
         f = +gammp(0.5d0,x**2)
       ENDIF
       util_erfc = 1.0d0-f
+#else
+      double precision x
+      double precision derfc
+      util_erfc=derfc(x)
+#endif
       return
       end 
 
diff --git a/src/util/util_file_name.F b/src/util/util_file_name.F
index 0aa46dba280..55c16a40e62 100644
--- a/src/util/util_file_name.F
+++ b/src/util/util_file_name.F
@@ -726,7 +726,7 @@ subroutine util_directory_name(dir, oscratch, node)
       logical util_file_parse_dir
       external util_file_parse_dir
       character*1024 envscr
-      integer istart,util_getblnk,lencrd
+      integer util_getblnk
       external util_getblnk
 c
 c     return the name of the scratch/permanent directory for the
@@ -784,10 +784,14 @@ double precision function util_scratch_dir_avail_for_me()
       integer fd
       character*8 fstype
       integer l1megabyte,i_k,l_k,nuse_fail,nattpt,
-     ,     availmin
+     ,     availmax
       character*255 dirscr
       parameter(l1megabyte=2*1000000)
-      logical util_file_parse_dir,oprint
+      integer fiftytb! 50TB
+      parameter(fiftytb=50*1024*1024)
+      logical util_file_parse_dir,oprint,io_node
+      integer ppn,toolarge
+      double precision my8mega
       external util_file_parse_dir
 c
       oprint=util_print('available disk',print_high)
@@ -800,36 +804,61 @@ double precision function util_scratch_dir_avail_for_me()
       nattpt=0
       avail0=0
       avail1=0
+      toolarge=0
 #ifdef NOIO
       avail0=10**8
       nuse=ga_nnodes()
       avail1=-16d0*nuse+avail0
 #else
-1025  call util_file_name('junk',.true.,.true.,mine)
-      ierr=eaf_delete(mine)
-      ierr=eaf_open(mine, eaf_rw, fd)
+      call util_getppn(ppn)
+      io_node=mod(me,ppn).eq.0
+      if(io_node) then
+         call util_file_name('junk',.true.,.true.,mine)
+         ierr=eaf_delete(mine)
+         ierr=eaf_open(mine, eaf_rw, fd)
+         ierr = eaf_stat(mine, avail0, fstype)
+         if(avail0.gt.fiftytb) toolarge=1
+      else
+         ierr=0
+      endif
+      call ga_igop(msg_utscr,toolarge,1,'+')
+      if(io_node.and.oprint) 
+     c     write(6,*) ga_nodeid(),': toolarge ',toolarge
+      if(toolarge.gt.0) then
+         nuse=ga_nnodes()
+      else
+ 1025 call ga_sync()
       if(ierr.ne.0) call errquit('utilscratchavail: eaf_open',ierr,
-     &       DISK_ERR)
-      call ga_sync()
-      ierr = eaf_stat(mine, avail0, fstype)
+     &     DISK_ERR)
+      if (io_node) then
 c
-c     now write 5M of doubles
+c     now write 16M of doubles
 c
       if (.not.ma_push_get(MT_Dbl,l1megabyte,'cc',l_k,i_k))
      &   call errquit('utilfname: cannot allocate ',0, MA_ERR)
       call dcopy(l1megabyte,0d0,0,dbl_mb(i_k),1)
       ierr = eaf_write(fd, 0d0, dbl_mb(i_k),8*l1megabyte)
+      my8mega=8*l1megabyte/1024d0/1024d0
       if (.not.ma_pop_stack(l_k))
      &   call errquit('utilfname: cannot deallocate ',0, MA_ERR)
       ierr=eaf_close(fd)
+      endif
       call ga_sync()
-      ierr = eaf_stat(mine, avail1, fstype)
-      if (ierr .ne. 0) call errquit('util_scratch_avail: eaf_stat',ierr,
-     &       DISK_ERR)
-      ierr=eaf_delete(mine)
-      nuse=nint((avail0-avail1)/16d0)
       nuse_fail=0
-      if (nuse .le. 0) nuse_fail= 1
+      if(io_node) then
+         ierr = eaf_stat(mine, avail1, fstype)
+         if (ierr .ne. 0) call errquit(
+     U        'util_scratch_avail: eaf_stat',ierr,DISK_ERR)
+         ierr=eaf_delete(mine)
+         nuse=nint((avail0-avail1)/my8mega)
+         if (nuse .le. 0) then
+            write(6,*) ' avail0,avail1,avail0-avail1 ',
+     R           avail0,avail1,avail0-avail1
+            nuse_fail= 1
+         endif
+      else
+         nuse=0
+      endif
       call ga_igop(msg_utscr,nuse_fail,1,'+')
       if(nuse_fail.ne.0) then
         if(oprint.and.ga_nodeid().eq.0) write(luout,*) ' negative nuse'
@@ -847,27 +876,28 @@ double precision function util_scratch_dir_avail_for_me()
           goto 1025
         endif
       endif
+      call ga_igop(msg_utscr,nuse,1,'+')
+      nuse=nuse*ppn
+      endif
+c     io_node.eq.f => avail0=0
+      call ga_igop(msg_utscr2,avail0,1,'max')
 #endif
-c
-c     get min disk space (if you have thin & fat nodes)
-c
-      availmin=avail0/nuse
-      call ga_igop(msg_utscr2,availmin,1,'min')
       if(oprint) then
          call util_directory_name(dirscr, .true., ga_nodeid())
-         write(luout,11) ga_nodeid(),nuse,(avail0-avail1)/16d0,
-     .     availmin,avail0/nuse,
+         write(luout,11) ga_nodeid(),nuse,
+     .     avail0/nuse,
      .     dirscr(1:inp_strlen(dirscr))
- 11      format(i4,': nuse=',i4,'(',f6.1,') avail=',i9,'Mb (out of',
-     .   i9,'Mb) on ',A)
+ 11      format(i4,': nuse=',i4,' avail=',i9,
+     .   'Mb on ',A)
       endif
 c
 c     now eaf_stat returns Mb instead of kb
 c
 !      avail=avail0*1024
 
-c     
-      util_scratch_dir_avail_for_me = 1024d0*dble(availmin)
+c
+      availmax=avail0/nuse
+      util_scratch_dir_avail_for_me = 1024d0*dble(availmax)
 c
       end
       subroutine util_file_name_resolve(filename, oscratch)
@@ -1008,7 +1038,7 @@ logical function util_find_dir(dname)
 #include "inp.fh"
       character*(*) dname
 c
-      double precision availkb
+      integer availkb
       character*20 fstype
 c
       util_find_dir=eaf_stat(dname(1:inp_strlen(dname)),
diff --git a/src/util/util_getppn.c b/src/util/util_getppn.c
index 176bb6394eb..fc5d85c2b2d 100644
--- a/src/util/util_getppn.c
+++ b/src/util/util_getppn.c
@@ -11,14 +11,6 @@
 #include "ga-mpi.h"
 #include "typesf2c.h"
 
-#if defined(__bgq__)
-#include <process.h>
-#include <location.h>
-#include <personality.h>
-#elif defined(__CRAYXT) || defined(__CRAYXE) || defined(__CRAYXC)
-#include <pmi.h>
-#endif
-
 static inline int util_mpi_check(int rc, char * name)
 {
   if (rc != MPI_SUCCESS) {
@@ -32,11 +24,7 @@ static short int ppn_initialized=0;
 static int ppn=0;
 void FATR util_getppn_(Integer *ppn_out){
 
-#if defined(__bgq__)
-  *ppn_out = (Integer) Kernel_ProcessCount();
-  return;
-  if(0) {
-#elif MPI_VERSION >= 3
+#if MPI_VERSION >= 3
 
     int err;
     MPI_Comm comm_node;
diff --git a/src/util/util_gpu_affinity.F b/src/util/util_gpu_affinity.F
new file mode 100644
index 00000000000..3efea0b2d30
--- /dev/null
+++ b/src/util/util_gpu_affinity.F
@@ -0,0 +1,56 @@
+      subroutine util_setup_gpu_affinity
+#ifdef USE_CUDA_AFFINITY
+      use iso_fortran_env
+      use cudafor
+      use openacc
+#include "errquit.fh"
+#include "global.fh"
+      integer(INT32) :: num_devices, use_ngpus, my_gpu
+      integer :: ppn, node_rank, me
+      character*255 :: char_use_ngpus
+      integer(acc_device_kind) :: devicetype
+      me = ga_nodeid()
+      devicetype = NVIDIA
+      !
+      ! CUDA stuff
+      !
+      ! how many GPUs are detected
+      err = cudaGetDeviceCount(num_devices)
+      if (err.ne.0) call errquit('cudaGetDeviceCount',err,UNKNOWN_ERR)
+      if (num_devices.lt.1) call errquit('No GPU found!',0,UNKNOWN_ERR)
+      ! user prescribes how many to use
+      call util_getenv('NWCHEM_OPENACC_USE_NGPUS',char_use_ngpus)
+      if (me.eq.0) then
+        print*,'CU NWCHEM_OPENACC_USE_NGPUS=',trim(char_use_ngpus)
+      endif
+      if (len(trim(char_use_ngpus)).gt.0) then
+        read(char_use_ngpus,'(i255)') use_ngpus
+        if (use_ngpus.gt.num_devices) then
+          write(6,600) use_ngpus,num_devices
+          use_ngpus = num_devices
+        endif
+  600   format('CU you asked for ',
+     &         i2,' GPUs but only ',
+     &         i2,' are present')
+      else
+        use_ngpus=num_devices
+      endif
+      ! GA PPN undercounts with ARMCI-MPI
+      call util_getppn(ppn) ! THIS IS COLLECTIVE
+      ! this assumes PPN is constant across nodes (reasonable)
+      node_rank = modulo(me,ppn)
+      ! assign GPUs to GA process ranks within a node (round-robin)
+      my_gpu = modulo(node_rank,use_ngpus)
+      if (me.lt.ppn) then
+        write(6,700) 'node_rank',node_rank
+        write(6,700) 'use_ngpus',use_ngpus
+        write(6,700) 'ppn      ',ppn
+        write(6,700) 'ga_nodeid',me
+        write(6,700) 'my_gpu   ',my_gpu
+  700   format('CU ',a12,'=',i5)
+      endif
+      err = cudaSetDevice(my_gpu)
+      if (err.ne.0) call errquit('cudaSetDevice',my_gpu,UNKNOWN_ERR)
+      call acc_set_device_num(my_gpu,devicetype)
+#endif
+      end subroutine util_setup_gpu_affinity
diff --git a/src/util/util_nwchem_paper.F b/src/util/util_nwchem_paper.F
index 91fd8179354..8d6aee16d05 100644
--- a/src/util/util_nwchem_paper.F
+++ b/src/util/util_nwchem_paper.F
@@ -6,21 +6,21 @@ subroutine util_nwchem_paper()
       parameter(maxno_authors=114)
       character*64 name_author(maxno_authors)
       data name_author/
-     +     'E. Aprà', 'E. J. Bylaska', 'W. A. de Jong', 'N. Govind',
+     +     'E. Apra', 'E. J. Bylaska', 'W. A. de Jong', 'N. Govind',
      +     'K. Kowalski', 'T. P. Straatsma', 'M. Valiev',
      +     'H. J. J. van Dam', 'Y. Alexeev', 'J. Anchell',
      +     'V. Anisimov', 'F. W. Aquino', 'R. Atta-Fynn',
      +     'J. Autschbach', 'N. P. Bauman', 'J. C. Becca',
      +     'D. E. Bernholdt', 'K. Bhaskaran-Nair', 'S. Bogatko',
      +     'P. Borowski', 'J. Boschen', 'J. Brabec', 'A. Bruner',
-     +     'E. Cauët', 'Y. Chen', 'G. N. Chuev', 'C. J. Cramer',
+     +     'E. Cauet', 'Y. Chen', 'G. N. Chuev', 'C. J. Cramer',
      +     'J. Daily', 'M. J. O. Deegan', 'T. H. Dunning Jr.',
      +     'M. Dupuis', 'K. G. Dyall', 'G. I. Fann', 'S. A. Fischer',
-     +     'A. Fonari', 'H. Früchtl', 'L. Gagliardi', 'J. Garza',
-     +     'N. Gawande', 'S. Ghosh', 'K. Glaesemann', 'A. W. Götz',
+     +     'A. Fonari', 'H. Fruchtl', 'L. Gagliardi', 'J. Garza',
+     +     'N. Gawande', 'S. Ghosh', 'K. Glaesemann', 'A. W. Gotz',
      +     'J. Hammond', 'V. Helms', 'E. D. Hermes', 'K. Hirao',
      +     'S. Hirata', 'M. Jacquelin', 'L. Jensen', 'B. G. Johnson',
-     +     'H. Jónsson', 'R. A. Kendall', 'M. Klemm', 'R. Kobayashi',
+     +     'H. Jonsson', 'R. A. Kendall', 'M. Klemm', 'R. Kobayashi',
      +     'V. Konkov', 'S. Krishnamoorthy', 'M. Krishnan', 'Z. Lin',
      +     'R. D. Lins', 'R. J. Littlefield', 'A. J. Logsdail',
      +     'K. Lopata', 'W. Ma', 'A. V. Marenich',
@@ -34,9 +34,9 @@ subroutine util_nwchem_paper()
      +     'D. M. A. Smith', 'T. A. Soares', 'D. Song', 'M. Swart',
      +     'H. L. Taylor', 'G. S. Thomas', 'V. Tipparaju',
      +     'D. G. Truhlar', 'K. Tsemekhman', 'T. Van Voorhis',
-     +     'Á. Vázquez-Mayagoitia', 'P. Verma', 'O. Villa',
+     +     'A. Vazquez-Mayagoitia', 'P. Verma', 'O. Villa',
      +     'A. Vishnu', 'K. D. Vogiatzis', 'D. Wang', 'J. H. Weare',
-     +     'M. J. Williamson', 'T. L. Windus', 'K. Woliński',
+     +     'M. J. Williamson', 'T. L. Windus', 'K. Wolinski',
      +     'A. T. Wong', 'Q. Wu', 'C. Yang', 'Q. Yu', 'M. Zacharias',
      +     'Z. Zhang', 'Y. Zhao', 'and R. J. Harrison'/
 #include "stdio.fh"
diff --git a/src/util/util_nwchemrc.F b/src/util/util_nwchemrc.F
index 75ea4cd1a0f..cabafa4c767 100644
--- a/src/util/util_nwchemrc.F
+++ b/src/util/util_nwchemrc.F
@@ -70,9 +70,10 @@ logical function util_nwchemrc_get(key,value)
 c     Because on UNIX/LINUX it is common to install a system wide
 c     configuration file in /etc, and perhaps a more specific one in
 c     a user-s home directory the original logic has been extended.
-c     Now we first look for $HOME/.nwchemrc if the key is found in there
+c     Now we first look for ./nwchemrc if the key is found in there
 c     we will return the corresponding value. If key was not found or
-c     the file does not exist we try /etc/nwchemrc. If both sources
+c     the file does not exist we try $HOME/.nwchemrc if the key is
+c     not found in there we try /etc/nwchemrc. If all sources
 c     fail the function returns .false.
 c
 c     On the key-value lines all information following a # token will
@@ -106,9 +107,11 @@ logical function util_nwchemrc_get(key,value)
       do while (.not.found)
         ipass=ipass+1
         if (ipass.eq.1) then
+          nwchrc="./nwchemrc"
+        else if (ipass.eq.2) then
           call util_getenv('HOME',home)
           nwchrc=home(1:inp_strlen(home))//'/.nwchemrc '
-        elseif (ipass.eq.2) then
+        elseif (ipass.eq.3) then
           nwchrc="/etc/nwchemrc"
         else
           return
diff --git a/src/util/util_params.fh b/src/util/util_params.fh
index 5375fa122fa..ea783371ce9 100644
--- a/src/util/util_params.fh
+++ b/src/util/util_params.fh
@@ -10,13 +10,14 @@ c
       parameter(cau2kcal=627.509451d+00)
 c
       double precision cnm2au
-      parameter(cnm2au=1.88972598786d+01)
+      parameter(cnm2au  = 1.8897259878858d+01)
 c
       double precision cau2ang
       parameter(cau2ang = 0.529177249d00)
 c
+c value in sync with angstrom_to_au  in geom.F
       double precision cang2au
-      parameter(cang2au = 1.889725988d00)
+      parameter(cang2au = 1.8897259878858d00)
 c
       double precision cau2ev
       parameter(cau2ev=27.2113961d0)
@@ -25,7 +26,7 @@ c
       parameter (cau2debye=2.541766d0)
 c
       double precision cpm2au
-      parameter(cpm2au = 1.889725988d-2)
+      parameter(cpm2au  = 1.8897259878858d-2)
 c
       double precision cau2nm
       parameter(cau2nm=5.29177249d-02)
diff --git a/src/util/util_scalapack.F b/src/util/util_scalapack.F
new file mode 100644
index 00000000000..7151baeefa2
--- /dev/null
+++ b/src/util/util_scalapack.F
@@ -0,0 +1,42 @@
+      subroutine util_diag_std(g_fock,g_evecs,evals)
+      implicit none
+#include "global.fh"
+      integer g_fock            ! matrix to diagonalize
+      integer g_evecs           ! eigenvectors
+      double precision evals(*) ! eigenvalues
+c
+      integer nb
+      integer mout
+c
+      integer type,dim1,dim2
+      mout=0
+      nb=0
+c
+      call ga_inquire(g_fock, type, dim1, dim2)
+      if(dim1.lt.128) then
+         call ga_diag_std_seq(g_fock,  g_evecs, evals)
+      else
+#if defined(PARALLEL_DIAG)
+#ifdef SCALAPACK
+C#ifdef USE_ELPA
+C      call ga_evp_real(g_fock, g_evecs, evals,nb, mout)
+C#else
+#ifdef USE_PDSYEVR__
+      if(ga_nnodes().gt.1) then
+         call ga_pdsyevr(g_fock, g_evecs, evals, nb, mout)
+      else
+         call ga_pdsyevd(g_fock, g_evecs, evals, nb)
+      endif
+#else
+      call ga_pdsyevd(g_fock, g_evecs, evals, nb)
+#endif
+C#endif
+#else
+      call ga_diag_std(g_fock, g_evecs, evals)
+#endif
+#else
+      call ga_diag_std_seq(g_fock, g_evecs, evals)
+#endif
+      endif
+      return
+      end
diff --git a/src/vib/vib_istep.F b/src/vib/vib_istep.F
index d755891f64e..347f98871a4 100644
--- a/src/vib/vib_istep.F
+++ b/src/vib/vib_istep.F
@@ -259,7 +259,7 @@ subroutine vib_modestep(rtdb,nat3,natom,
       endif
       if (.not.rtdb_cget(rtdb,'vib:animate:filename',
      &                   1,filesetname)) then
-         filesetname = ""
+         filesetname = " "
       endif
       filesetnamelength = inp_strlen(filesetname)
       cur_step = 0.0d00
diff --git a/src/vib/vib_phonon.F b/src/vib/vib_phonon.F
index 5a525319a9e..ecdae2e12c7 100644
--- a/src/vib/vib_phonon.F
+++ b/src/vib/vib_phonon.F
@@ -550,7 +550,7 @@ subroutine vib_vdos_thermo(rtdb,nion,npoints,efn)
       call util_ascii_setwindow(emin*autocm,emax*autocm,
      >                          gmin/autocm,gmax/autocm)
       !write(luout,'(A,E10.3,A)') "gmax=",gmax/autocm," states/cm-1"
-      call util_ascii_plotter("",luout,npoints,efn(1,1),efn(1,2),'*',
+      call util_ascii_plotter(" ",luout,npoints,efn(1,1),efn(1,2),'*',
      >                     "g(w) - Vibrational Density of States",
      >                      "w (cm-1)","g(w) (states/cm-1)")
       !write(luout,'(A,E10.3,A)') "gmin=",gmin/autocm," states/cm-1"
@@ -560,7 +560,7 @@ subroutine vib_vdos_thermo(rtdb,nion,npoints,efn)
       write(luout,*)
       call util_ascii_setwindow(emin*autocm,emax*autocm,nmin,nmax)
       !write(luout,'(A,F7.1,A)') "Nmax=",nmax," states"
-      call util_ascii_plotter("",luout,npoints,efn(1,1),efn(1,3),'*',
+      call util_ascii_plotter(" ",luout,npoints,efn(1,1),efn(1,3),'*',
      >                     "N(w) - Number of Vibrational States",
      >                     "w (cm-1)", "N(w) (states)")
       !write(luout,'(A,F7.1,A)') "Nmin=",nmin," states"
diff --git a/travis/build_env.sh b/travis/build_env.sh
index 8b3fc15e3f2..d14c4e29711 100755
--- a/travis/build_env.sh
+++ b/travis/build_env.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 os=`uname`
 dist="ubuntu"
 arch=`uname -m`
@@ -16,14 +16,67 @@ if [ -z "$DISTR" ] ; then
     DISTR=$dist
 fi
 echo DISTR is "$DISTR"
+case "$os" in
+    Darwin)
+	IONEAPI_ROOT=~/apps/oneapi
+	;;
+    Linux)
+	IONEAPI_ROOT=/opt/intel/oneapi
+	;;
+esac
  if [[ "$os" == "Darwin" ]]; then 
 #  HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true  
 #  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
-     HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" python3 ||true
-     #hack to fix Github actions mpif90
-     ln -sf /usr/local/bin/$FC /usr/local/bin/gfortran
-     $FC --version
-     gfortran --version
+     HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" python3 gsed grep automake autoconf ||true
+     if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
+         if [[ -f ~/apps/oneapi/setvars.sh ]]; then 
+	     echo ' using intel cache installation '
+	 else
+	mkdir -p ~/mntdmg ~/apps/oneapi || true
+	cd ~/Downloads
+	dir_base="18342"
+	dir_hpc="18341"
+	base="m_BaseKit_p_2022.1.0.92_offline"
+	hpc="m_HPCKit_p_2022.1.0.86_offline"
+	curl -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_base"/"$base".dmg
+	curl -LJO https://registrationcenter-download.intel.com/akdlm/irc_nas/"$dir_hpc"/"$hpc".dmg
+	echo "installing BaseKit"
+	hdiutil attach "$base".dmg  -mountpoint ~/mntdmg -nobrowse
+	sudo ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh --cli  --eula accept \
+	     --action install --components default  --install-dir ~/apps/oneapi
+	hdiutil detach ~/mntdmg
+	#
+	echo "installing HPCKit"
+	hdiutil attach "$hpc".dmg  -mountpoint ~/mntdmg -nobrowse
+	sudo ~/mntdmg/bootstrapper.app/Contents/MacOS/install.sh --cli  --eula accept \
+	     --action install --components default --install-dir ~/apps/oneapi
+	hdiutil detach ~/mntdmg
+	ls -lrta ~/apps/oneapi ||true
+	sudo rm -rf "$IONEAPI_ROOT"/intelpython "$IONEAPI_ROOT"/dal "$IONEAPI_ROOT"/advisor \
+	     "$IONEAPI_ROOT"/ipp "$IONEAPI_ROOT"/conda_channel 	"$IONEAPI_ROOT"/dnnl \
+	     "$IONEAPI_ROOT"/installer "$IONEAPI_ROOT"/vtune_profiler "$IONEAPI_ROOT"/tbb || true
+	fi
+	 source "$IONEAPI_ROOT"/setvars.sh || true
+	 export I_MPI_F90="$FC"
+	ls -lrta ~/apps/oneapi ||true
+	df -h 
+	rm -f *dmg || true
+	df -h
+	"$FC" -V
+	icc -V
+     else
+	 #hack to fix Github actions mpif90
+	 gccver=`brew list --versions gcc| head -1 |cut -c 5-`
+	 echo brew gccver is $gccver
+	 ln -sf /usr/local/Cellar/gcc/$gccver/bin/gfortran-* /usr/local/Cellar/gcc/$gccver/bin/gfortran || true
+	 ln -sf /usr/local/Cellar/gcc/$gccver/bin/gfortran-* /usr/local/bin/gfortran || true
+#	 ln -sf /usr/local/bin/$FC /usr/local/bin/gfortran
+	 $FC --version
+	 gfortran --version
+     fi
+     #hack to get 3.10 as default
+     brew install python@3.10
+     brew link --force --overwrite python@3.10
 #  if [[ "$MPI_IMPL" == "openmpi" ]]; then
 #      HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install scalapack
 #  fi
@@ -53,43 +106,73 @@ fi
     if [[ "$MPI_IMPL" == "mpich" ]]; then
         mpi_bin="mpich" ; mpi_libdev="libmpich-dev" scalapack_libdev="libscalapack-mpich-dev"
     fi
-    if [[ "$MPI_IMPL" == "intel" ]]; then
+    if [[ "$MPI_IMPL" == "intel" || "$FC" == "ifort" || "$FC" == "ifx" ]]; then
 	export APT_KEY_DONT_WARN_ON_DANGEROUS_USAGE=1
-        tries=0 ; until [ "$tries" -ge 5 ] ; do \
+        tries=0 ; until [ "$tries" -ge 10 ] ; do \
 	wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB \
-            && sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB  \
+            && sudo -E apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB  \
             && rm -f GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB || true \
             && echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list \
             && sudo add-apt-repository "deb https://apt.repos.intel.com/oneapi all main"  \
 	    && sudo apt-get update && break ;\
-            tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 15 ;  done
+            tries=$((tries+1)) ; echo attempt no.  $tries    ; sleep 30 ;  done
 
-	sudo apt-cache search intel-oneapi-mpi
         mpi_bin="  " ; mpi_libdev="intel-oneapi-mpi-devel" scalapack_libdev="intel-oneapi-mkl"
     fi
+    sudo apt-get update
+    sudo apt-get -y install software-properties-common
     sudo add-apt-repository universe && sudo apt-get update
 #    sudo apt-get -y install gfortran python3-dev python-dev cmake "$mpi_libdev" "$mpi_bin" "$scalapack_libdev"  make perl  libopenblas-dev python3 rsync
     sudo apt-get -y install gfortran python3-dev python-dev cmake "$mpi_libdev" "$mpi_bin"  make perl  python3 rsync
-    if [[ "$FC" == "ifort" ]]; then
+    if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]]; then
 	sudo apt-get -y install intel-oneapi-ifort intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic  intel-oneapi-mkl
+	if [[ "$?" != 0 ]]; then
+	    echo "apt-get install failed: exit code " "${?}"
+	    exit 1
+	fi
 	sudo apt-get -y install intel-oneapi-mpi-devel
     fi
     if [[ "$FC" == "flang" ]]; then
-	wget https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_11.12-0/aomp_Ubuntu2004_11.12-0_amd64.deb
-	sudo dpkg -i aomp_Ubuntu2004_11.12-0_amd64.deb
-	export PATH=/usr/lib/aomp_11.12-0/bin/:$PATH
+	if [[ "USE_AOMP" == "Y" ]]; then
+	    aomp_major=13
+	    aomp_minor=0-6
+	    wget https://github.com/ROCm-Developer-Tools/aomp/releases/download/rel_"$aomp_major"."$aomp_minor"/aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
+	    sudo dpkg -i aomp_Ubuntu2004_"$aomp_major"."$aomp_minor"_amd64.deb
+	    export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH
+	    export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
+	    ls -lrt /usr/lib | grep aomp ||true
+	else
+	    aocc_version=3.2.0
+	    aocc_dir=aocc-compiler-${aocc_version}
+	    curl -LJO https://developer.amd.com/wordpress/media/files/${aocc_dir}.tar
+	    tar xf ${aocc_dir}.tar
+	    ./${aocc_dir}/install.sh
+	    source setenv_AOCC.sh
+	    pwd
+	fi
 	flang -v
 	which flang
     fi
+    if [[ "$FC" == "amdflang" ]]; then
+	sudo apt-get install -y wget gnupg2 coreutils dialog tzdata
+	rocm_version=4.5.2
+	wget -q -O - https://repo.radeon.com/rocm/rocm.gpg.key |  sudo apt-key add -
+	echo 'deb [arch=amd64] https://repo.radeon.com/rocm/apt/'$rocm_version'/ ubuntu main' | sudo tee /etc/apt/sources.list.d/rocm.list
+	sudo apt-get  update -y && sudo apt-get -y install rocm-llvm openmp-extras
+	export PATH=/opt/rocm-"$rocm_version"/bin:$PATH
+	export LD_LIBRARY_PATH=/opt/rocm-"$rocm_version"/lib:/opt/rocm-"$rocm_version"/llvm/lib:$LD_LIBRARY_PATH
+	amdflang -v
+	amdclang -v
+    fi
     if [[ "$FC" == "nvfortran" ]]; then
 	sudo apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl
-	nv_major=21
-	nv_minor=3
+	nv_major=22
+	nv_minor=1
 	nverdot="$nv_major"."$nv_minor"
 	nverdash="$nv_major"-"$nv_minor"
 	arch_dpkg=`dpkg --print-architecture`
         nv_p1=nvhpc-"$nverdash"_"$nverdot"_"$arch_dpkg".deb
-	nv_p2=nvhpc-2021_"$nverdot"_"$arch_dpkg".deb
+	nv_p2=nvhpc-20"$nv_major"_"$nverdot"_"$arch_dpkg".deb
 	wget https://developer.download.nvidia.com/hpc-sdk/"$nverdot"/"$nv_p1"
 	wget https://developer.download.nvidia.com/hpc-sdk/"$nverdot"/"$nv_p2"
 	sudo dpkg -i "$nv_p1" "$nv_p2"
diff --git a/travis/check_failures.sh b/travis/check_failures.sh
index f831e9fcf8e..09ba5ac0bcf 100755
--- a/travis/check_failures.sh
+++ b/travis/check_failures.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 if [[ -z "$TRAVIS_BUILD_DIR" ]] ; then
     TRAVIS_BUILD_DIR=$(pwd)
 fi
diff --git a/travis/compile_nwchem.sh b/travis/compile_nwchem.sh
index 80351f11f25..21f922a449b 100755
--- a/travis/compile_nwchem.sh
+++ b/travis/compile_nwchem.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 echo "start compile"
 set -e
 # source env. variables
@@ -19,17 +19,16 @@ if [[ "$NWCHEM_MODULES" == "tce" ]]; then
     export IPCCSD=1
 fi
 cd $TRAVIS_BUILD_DIR/src
-FDOPT="-O0 -g"
+#FDOPT="-O0 -g"
 if [[ "$arch" == "aarch64" ]]; then 
-    if [[ "$FC" == "flang" ]] || [[ "$(basename -- $FC | cut -d \- -f 1)" == "nvfortran" ]] ; then
+    if [[ "$FC" == "flang" ]]  ; then
 	export BUILD_MPICH=1
-        if [[ "$FC" == "flang" ]]; then
-	    FOPT="-O2  -ffast-math"
-#            export BUILD_MPICH=1
-	fi
-        if [[ "$(basename -- $FC | cut -d \- -f 1)" == "nvfortran" ]] ; then
-	    export USE_FPICF=1
-	fi
+        FOPT="-O2  -ffast-math"
+    elif [[ "$(basename -- $FC | cut -d \- -f 1)" == "nvfortran" ]] ; then
+	export USE_FPICF=1
+#	export MPICH_FC=nvfortran
+	export MPICH_FC=$FC
+	env|egrep FC
     else
 #should be gfortran	
 	if [[ "$NWCHEM_MODULES" == "tce" ]]; then 
@@ -39,16 +38,22 @@ if [[ "$arch" == "aarch64" ]]; then
 	fi
     fi
 else
-    if [[ "$FC" == "ifort" ]] ; then
+    if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
 	FOPT=-O2
-	export USE_FPICF=Y
-	export BLASOPT=" -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core  -lpthread -lm -ldl"
-	export LAPACK_LIB=" -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core  -lpthread -lm -ldl"
-	export SCALAPACK_LIB=" -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl"
+	if [[ "$os" == "Darwin" ]]; then
+	    export BUILD_MPICH=1
+ 	    export BLASOPT="-L$MKLROOT  -Wl,-rpath,${MKLROOT}/lib -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core  -lpthread -lm -ldl"
+	else
+	    export USE_FPICF=Y
+ 	    export BLASOPT="-L$MKLROOT -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core  -lpthread -lm -ldl"
+	    export SCALAPACK_LIB="-L$MKLROOT -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl"
+	    export SCALAPACK_SIZE=8
+	    unset BUILD_SCALAPACK
+	fi
+        unset BUILD_OPENBLAS
 	export BLAS_SIZE=8
-	export SCALAPACK_SIZE=8
-	unset BUILD_OPENBLAS
-	unset BUILD_SCALAPACK
+	export LAPACK_LIB="$BLASOPT"
+	export I_MPI_F90="$FC"
     elif [[ "$FC" == "flang" ]] || [[ "$(basename -- $FC | cut -d \- -f 1)" == "nvfortran" ]] ; then
 	export BUILD_MPICH=1
         if [[ "$FC" == "flang" ]]; then
@@ -75,10 +80,10 @@ fi
        if [[ -z "$FOPT" ]]; then
 	   make V=0   -j3
        else
-	   make V=0 FOPTIMIZE="$FOPT" FDEBUG="$FDOPT"  -j3
+	   make V=0 FOPTIMIZE="$FOPT"   -j3
        fi
    else
-       ../travis/sleep_loop.sh make V=1 FOPTIMIZE="$FOPT" FDEBUG="$FDOPT"  -j3
+       ../travis/sleep_loop.sh make V=1 FOPTIMIZE="$FOPT"   -j3
    fi
      cd $TRAVIS_BUILD_DIR/src/64to32blas 
      make
@@ -95,10 +100,10 @@ if [[ -z "$TRAVIS_HOME" ]]; then
     if [[ -z "$FOPT" ]]; then
 	make V=0   -j3
     else
-	make V=0 FOPTIMIZE="$FOPT" FDEBUG="$FDOPT"  -j3
+	make V=0 FOPTIMIZE="$FOPT"   -j3
     fi
 else
-    ../travis/sleep_loop.sh make V=1 FOPTIMIZE="$FOPT" FDEBUG="$FDOPT"  -j3
+    ../travis/sleep_loop.sh make V=1 FOPTIMIZE="$FOPT"  -j3
 fi
      cd $TRAVIS_BUILD_DIR/src/64to32blas 
      make
diff --git a/travis/config_nwchem.sh b/travis/config_nwchem.sh
index 3ab63b9fb6b..f9fa88d1d27 100755
--- a/travis/config_nwchem.sh
+++ b/travis/config_nwchem.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 # source env. variables
 if [[ -z "$TRAVIS_BUILD_DIR" ]] ; then
     TRAVIS_BUILD_DIR=$(pwd)
diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc
index f6574ba23a0..47b2a579f04 100644
--- a/travis/nwchem.bashrc
+++ b/travis/nwchem.bashrc
@@ -4,6 +4,9 @@ arch=`uname -m`
 if test -f "/usr/lib/os-release"; then
     dist=$(grep ID= /etc/os-release |head -1 |cut -c4-| sed 's/\"//g')
 fi
+if [ -z "$CC" ] ; then
+    CC=cc
+fi
 if [ -z "$DISTR" ] ; then
     DISTR=$dist
 fi
@@ -17,22 +20,35 @@ echo NWCHEM_TOP is $NWCHEM_TOP
 #TARBALL=https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-beta1/nwchem-7.0.0-release.revision-5bcf0416-src.2019-11-01.tar.bz2
 export USE_MPI=y
 if [[ "$FC" == "flang" ]]; then
-    export PATH=/usr/lib/aomp_11.12-0/bin/:$PATH
-#    export PATH=/opt/rocm-4.0.0/llvm/bin:$PATH
+    if [[ "USE_AOMP" == "Y" ]]; then
+	aomp_major=13
+	aomp_minor=0-2
+	export PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/bin/:$PATH
+	export LD_LIBRARY_PATH=/usr/lib/aomp_"$aomp_major"."$aomp_minor"/lib:$LD_LIBRARY_PATH
+    else
+	source ${NWCHEM_TOP}/setenv_AOCC.sh
+    fi
      export BUILD_MPICH=1
 fi
+if [[ "$FC" == "amdflang" ]]; then
+    rocm_version=4.5.2
+    export PATH=/opt/rocm-"$rocm_version"/bin:$PATH
+    export LD_LIBRARY_PATH=/opt/rocm-"$rocm_version"/lib:/opt/rocm-"$rocm_version"/llvm/lib:$LD_LIBRARY_PATH
+fi
+
 if [[ "$FC" == "nvfortran" ]]; then
 #    source /etc/profile.d/lmod.sh
 #    module use /opt/nvidia/hpc_sdk/modulefiles
 #    module load nvhpc
-     export BUILD_MPICH=1
-     nv_major=21
-     nv_minor=3
+#     export BUILD_MPICH=1
+     nv_major=22
+     nv_minor=1
      nverdot="$nv_major"."$nv_minor"
      export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin:$PATH
      export LD_LIBRARY_PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/lib:$LD_LIBRARY_PATH
      sudo /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/compilers/bin/makelocalrc -x
      export FC=nvfortran
+     export MPICH_FC=nvfortran
 #	if [ -z "$BUILD_MPICH" ] ; then
 ##use bundled openmpi
 #	export PATH=/opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/comm_libs/mpi/bin:$PATH
@@ -40,15 +56,26 @@ if [[ "$FC" == "nvfortran" ]]; then
 #	fi
 #    export CC=gcc
 fi
-if [[ "$FC" == "ifort" ]]; then
-    source /opt/intel/oneapi/compiler/latest/env/vars.sh
-    ifort -V
-    if [ -f /opt/intel/oneapi/mkl/latest/env/vars.sh ] ; then
-	source /opt/intel/oneapi/mkl/latest/env/vars.sh
+if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
+    case "$os" in
+	Darwin)
+	    IONEAPI_ROOT=~/apps/oneapi
+	    ;;
+	Linux)	
+	    IONEAPI_ROOT=/opt/intel/oneapi
+	    ;;		
+    esac			
+    source "$IONEAPI_ROOT"/compiler/latest/env/vars.sh
+    export I_MPI_F90="$FC"
+    "$FC" -V
+    if [ -f "$IONEAPI_ROOT"/mkl/latest/env/vars.sh ] ; then
+	source "$IONEAPI_ROOT"/mkl/latest/env/vars.sh
     fi
+
 fi
 if [[ "$MPI_IMPL" == "intel" ]]; then
     source /opt/intel/oneapi/mpi/latest/env/vars.sh
+    export I_MPI_F90="$FC"
     mpif90 -v
     mpif90 -show
     if [ -f /opt/intel/oneapi/mkl/latest/env/vars.sh ] ; then
@@ -57,7 +84,7 @@ if [[ "$MPI_IMPL" == "intel" ]]; then
 fi
 if [[ "$os" == "Darwin" ]]; then 
   export NWCHEM_TARGET=MACX64 
-  export DYLD_LIBRARY_PATH=$TRAVIS_BUILD_DIR/lib:$DYLD_LIBRARY_PATH
+  export DYLD_FALLBACK_LIBRARY_PATH=$TRAVIS_BUILD_DIR/lib:$DYLD_FALLBACK_LIBRARY_PATH 
   if [[ "$MPI_IMPL" == "openmpi" ]]; then
     export PATH=/usr/local/opt/open-mpi/bin/:$PATH 
   fi
@@ -70,6 +97,13 @@ if [[ "$os" == "Darwin" ]]; then
 fi
 if [[ "$os" == "Linux" ]]; then 
    export NWCHEM_TARGET=LINUX64 
+  if [[ "$MPI_IMPL" == "mpich" ]]; then
+  if [[ "$arch" == "aarch64" ]]; then
+    export MPICH_FC=$FC
+  else
+    export BUILD_MPICH=1
+  fi
+  fi
 fi
 export OMP_NUM_THREADS=1
 export USE_NOIO=1
@@ -81,6 +115,7 @@ fi
 if [[ "$BLAS_ENV" == "internal" ]]; then
     export USE_INTERNALBLAS=1
     export BLAS_SIZE=8
+    export SCALAPACK_ENV="off"
 elif [[ "$BLAS_ENV" == "build_openblas" ]]; then
     export BUILD_OPENBLAS="y"
     export BLAS_SIZE=8
@@ -111,6 +146,18 @@ if [[ -z "$USE_INTERNALBLAS" ]]; then
 	    if [[ -z "$SCALAPACK_SIZE" ]] ; then
 		export SCALAPACK_SIZE=8
 	    fi
+#elpa
+	    GFORTRAN_EXTRA=$(echo $FC | cut -c 1-8)
+	    if  [[ ${FC} == gfortran ]] || [[ ${GFORTRAN_EXTRA} == gfortran ]] ; then
+#	    if  [[ ${FC} == gfortran ]]  ; then
+		if [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c clang` == 0 ]] && [[ `${CC} -dM -E - < /dev/null 2> /dev/null | grep -c GNU` > 0 ]] && [[ "$(expr `${CC} -dumpversion | cut -f1 -d.` \> 7)" == 1 ]]; then
+		    if [[ "$os" == "Linux" ]] && [[ "$arch" == "x86_64" ]]; then
+			if [[ ! -z "$BUILD_OPENBLAS" ]]; then
+			    export BUILD_ELPA=1
+			fi
+		    fi
+		fi
+	    fi
 	else
 	    unset BUILD_SCALAPACK
 	fi
@@ -120,5 +167,10 @@ fi
 echo "from nwchem.bashrc"
 echo "BLAS_SIZE = " "$BLAS_SIZE"
 echo "SCALAPACK_SIZE = " "$SCALAPACK_SIZE"
-echo "USE_64TO32 = " "$USE_64TO32"
+if [[ ! -z "$USE_64TO32" ]]; then
+    echo "USE_64TO32 = " "$USE_64TO32"
+fi
+if [[ ! -z "$BUILD_ELPA" ]]; then
+echo "BUILD_ELPA = " "$BUILD_ELPA"
+fi
 export NWCHEM_EXECUTABLE=$TRAVIS_BUILD_DIR/.cachedir/binaries/$NWCHEM_TARGET/nwchem_"$arch"_`echo $NWCHEM_MODULES|sed 's/ /-/g'`_"$MPI_IMPL"
diff --git a/travis/run_qas.sh b/travis/run_qas.sh
index dbb08d07ef0..0ed31f64e7d 100755
--- a/travis/run_qas.sh
+++ b/travis/run_qas.sh
@@ -1,11 +1,13 @@
-#!/bin/bash 
+#!/usr/bin/env bash 
 # Exit on error
 set -e
 # source env. variables
 if [[ -z "$TRAVIS_BUILD_DIR" ]] ; then
     TRAVIS_BUILD_DIR=$(pwd)
 fi
+if [[ "$SKIP_CACHE" != 1 ]] ; then
 source $TRAVIS_BUILD_DIR/travis/nwchem.bashrc
+fi
 # check if nwchem binary has been cached
 echo NWCHEM_EXECUTABLE is "$NWCHEM_EXECUTABLE"
 if [[ -f "$NWCHEM_EXECUTABLE" ]] ; then
@@ -23,15 +25,17 @@ fi
 
 os=`uname`
 arch=`uname -m`
+if [[ -d "$TRAVIS_BUILD_DIR/.cachedir/files/libraries" ]]; then
 export NWCHEM_BASIS_LIBRARY=$TRAVIS_BUILD_DIR/.cachedir/files/libraries/
 export NWCHEM_NWPW_LIBRARY=$TRAVIS_BUILD_DIR/.cachedir/files/libraryps/
+fi
 nprocs=2
 if [[ ! -z "$USE_OPENMP" ]]; then
     nprocs=1
     export OMP_NUM_THREADS="$USE_OPENMP"
     export OMP_STACKSIZE=32M
 fi
-if [[ "$arch" == "aarch64" ]] ; then
+if [[ "$arch" == "aarch64" ]] || [[ "$os" == "Darwin" &&   "$BUILD_MPICH" == 1 ]] ; then
     nprocs=1
 fi    
 env|egrep MP
@@ -50,6 +54,9 @@ env|egrep MP
  case "$ARMCI_NETWORK" in
     MPI-PR)
 	nprocs=$(( nprocs + 1 ))
+	if [[ "$BUILD_MPICH" == 1 && $nprocs > 2 ]]; then
+	    nprocs=2
+	fi
 	case "$MPI_IMPL" in
 	    openmpi)
 		export MPIRUN_NPOPT="-mca mpi_yield_when_idle 0 --oversubscribe -np "
@@ -81,8 +88,10 @@ env|egrep MP
 if [[ "$MPI_IMPL" == "openmpi" ]]; then
 export MPIRUN_NPOPT=" --allow-run-as-root -mca mpi_yield_when_idle 0 --oversubscribe -np "
 fi
+if [[ -d "$TRAVIS_BUILD_DIR/.cachedir/files/libraries" ]]; then
  echo === ls binaries cache ===
  ls -lrt $TRAVIS_BUILD_DIR/.cachedir/binaries/$NWCHEM_TARGET/ || true
+fi
  echo =========================
  if [[ -z "$TRAVIS_HOME" ]]; then
      echo 'no using sleep loop'
@@ -130,6 +139,10 @@ fi
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_ncap
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_ch3_h2o_revm06
 	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_smear
+	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2p_wb97
+	   if [[ ! -z "$USE_LIBXC" ]]; then
+	       cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs libxc_he2+
+	   fi
 	 fi
        if [[ ! $(grep -i mp2_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/mp2_input/') ]]; then
 	   if [[ ! $(grep -i ccsd_input $TRAVIS_BUILD_DIR/src/stubs.F| awk '/ccsd_input/') ]]; then
diff --git a/travis/sleep_loop.sh b/travis/sleep_loop.sh
index 0a5c39f3d29..ac5d5616457 100755
--- a/travis/sleep_loop.sh
+++ b/travis/sleep_loop.sh
@@ -1,4 +1,4 @@
-#!/bin/bash
+#!/usr/bin/env bash
 rm -f make.log
 echo "starting sleep_loop.sh for command: " ${@}
 "${@}" >& make.log &